Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8616. 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 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3 LYP-TS-NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02331 -0.70397 -0.7021 C -2.02369 0.70236 -0.703 C -1.09464 1.35479 0.1002 C -0.70343 0.7714 1.43397 C -0.70289 -0.76956 1.43489 C -1.09378 -1.35485 0.10184 H -2.61783 -1.2497 -1.42784 H -2.61844 1.24683 -1.42951 H -0.93546 2.4286 0.00657 H 0.28783 1.16182 1.7405 H 0.28867 -1.15888 1.74186 H -0.93416 -2.42873 0.00969 H -1.42137 -1.14114 2.19521 H -1.42223 1.14337 2.19381 C 0.62827 -0.70084 -0.99587 C 0.62819 0.70002 -0.99648 C 2.36157 0.0003 0.35888 H 0.36769 1.41592 -1.75269 H 2.21916 0.00061 1.44716 H 0.36805 -1.4173 -1.75166 O 1.69749 -1.16502 -0.19827 O 1.69713 1.16505 -0.19905 H 3.40336 0.00035 0.01145 Add virtual bond connecting atoms C15 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1447 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1443 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.2726 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9424 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1484 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1543 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9434 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1478 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1542 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1883 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6858 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6292 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.805 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2281 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0237 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.807 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9019 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9326 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5906 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.566 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7656 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8082 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5891 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5663 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9042 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9315 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7643 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1862 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6849 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 95.6296 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8012 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.24 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 98.0282 calculate D2E/DX2 analytically ! ! A31 A(4,10,19) 122.9745 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 123.0282 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 107.7689 calculate D2E/DX2 analytically ! ! A34 A(6,15,20) 87.8328 calculate D2E/DX2 analytically ! ! A35 A(6,15,21) 102.6287 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 131.846 calculate D2E/DX2 analytically ! ! A37 A(16,15,21) 109.2041 calculate D2E/DX2 analytically ! ! A38 A(20,15,21) 111.2087 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 107.7653 calculate D2E/DX2 analytically ! ! A40 A(3,16,18) 87.8039 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.6352 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 131.8554 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 109.206 calculate D2E/DX2 analytically ! ! A44 A(18,16,22) 111.2135 calculate D2E/DX2 analytically ! ! A45 A(19,17,21) 108.7402 calculate D2E/DX2 analytically ! ! A46 A(19,17,22) 108.7422 calculate D2E/DX2 analytically ! ! A47 A(19,17,23) 115.8979 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 106.6736 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.2054 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 108.2053 calculate D2E/DX2 analytically ! ! A51 A(10,19,11) 61.4278 calculate D2E/DX2 analytically ! ! A52 A(10,19,17) 103.7921 calculate D2E/DX2 analytically ! ! A53 A(11,19,17) 103.8157 calculate D2E/DX2 analytically ! ! A54 A(15,21,17) 107.4025 calculate D2E/DX2 analytically ! ! A55 A(16,22,17) 107.4025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0078 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1584 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1715 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0053 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.2983 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2711 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -66.4635 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.642 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7887 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 103.5963 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.2898 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2603 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.458 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.648 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.802 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.6042 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6237 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5403 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.5698 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5567 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.6401 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.2498 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -67.2223 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.6943 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.5842 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -58.2438 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 75.2988 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -173.4473 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 63.2111 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -163.2463 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -51.9924 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 179.6313 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,18) -46.8261 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 64.4278 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0044 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.5345 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.2646 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5404 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0016 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.1993 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2564 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.2048 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0039 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,19) -98.6635 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,19) 26.5338 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,19) 145.0753 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6196 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5783 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) 67.2338 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5368 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6611 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) -56.6835 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.5743 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.2278 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,15) -171.5724 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -26.5663 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 98.633 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) -145.1067 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 58.281 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,20) -75.2641 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,21) 173.4808 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -63.1743 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,20) 163.2807 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,21) 52.0256 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) -179.5941 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,20) 46.8609 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,21) -64.3943 calculate D2E/DX2 analytically ! ! D68 D(4,10,19,11) -29.1145 calculate D2E/DX2 analytically ! ! D69 D(4,10,19,17) 69.2983 calculate D2E/DX2 analytically ! ! D70 D(5,11,19,10) 29.1329 calculate D2E/DX2 analytically ! ! D71 D(5,11,19,17) -69.2405 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) -0.0214 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,18) -103.4953 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,22) 110.7626 calculate D2E/DX2 analytically ! ! D75 D(20,15,16,3) 103.4928 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,18) 0.0189 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,22) -145.7232 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,3) -110.7986 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,18) 145.7275 calculate D2E/DX2 analytically ! ! D80 D(21,15,16,22) -0.0147 calculate D2E/DX2 analytically ! ! D81 D(6,15,21,17) -112.0883 calculate D2E/DX2 analytically ! ! D82 D(16,15,21,17) 2.0671 calculate D2E/DX2 analytically ! ! D83 D(20,15,21,17) 155.311 calculate D2E/DX2 analytically ! ! D84 D(3,16,22,17) 112.1116 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) -2.0438 calculate D2E/DX2 analytically ! ! D86 D(18,16,22,17) -155.3158 calculate D2E/DX2 analytically ! ! D87 D(21,17,19,10) -89.6461 calculate D2E/DX2 analytically ! ! D88 D(21,17,19,11) -26.1828 calculate D2E/DX2 analytically ! ! D89 D(22,17,19,10) 26.143 calculate D2E/DX2 analytically ! ! D90 D(22,17,19,11) 89.6063 calculate D2E/DX2 analytically ! ! D91 D(23,17,19,10) 148.2491 calculate D2E/DX2 analytically ! ! D92 D(23,17,19,11) -148.2876 calculate D2E/DX2 analytically ! ! D93 D(19,17,21,15) 113.8605 calculate D2E/DX2 analytically ! ! D94 D(22,17,21,15) -3.2562 calculate D2E/DX2 analytically ! ! D95 D(23,17,21,15) -119.4767 calculate D2E/DX2 analytically ! ! D96 D(19,17,22,16) -113.868 calculate D2E/DX2 analytically ! ! D97 D(21,17,22,16) 3.2474 calculate D2E/DX2 analytically ! ! D98 D(23,17,22,16) 119.468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023312 -0.703965 -0.702095 2 6 0 -2.023689 0.702358 -0.703002 3 6 0 -1.094636 1.354789 0.100200 4 6 0 -0.703431 0.771403 1.433970 5 6 0 -0.702885 -0.769560 1.434888 6 6 0 -1.093779 -1.354848 0.101839 7 1 0 -2.617831 -1.249699 -1.427835 8 1 0 -2.618438 1.246828 -1.429506 9 1 0 -0.935458 2.428598 0.006568 10 1 0 0.287830 1.161816 1.740502 11 1 0 0.288669 -1.158878 1.741859 12 1 0 -0.934159 -2.428729 0.009691 13 1 0 -1.421366 -1.141140 2.195214 14 1 0 -1.422228 1.143374 2.193806 15 6 0 0.628266 -0.700838 -0.995866 16 6 0 0.628191 0.700024 -0.996481 17 6 0 2.361566 0.000299 0.358877 18 1 0 0.367691 1.415918 -1.752692 19 1 0 2.219162 0.000613 1.447162 20 1 0 0.368050 -1.417303 -1.751657 21 8 0 1.697491 -1.165015 -0.198273 22 8 0 1.697130 1.165052 -0.199045 23 1 0 3.403358 0.000345 0.011450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406323 0.000000 3 C 2.396786 1.390661 0.000000 4 C 2.912314 2.512866 1.507423 0.000000 5 C 2.512872 2.912325 2.539236 1.540963 0.000000 6 C 1.390680 2.396789 2.709638 2.539269 1.507441 7 H 1.085346 2.165390 3.382066 3.992456 3.477461 8 H 2.165386 1.085349 2.161858 3.477467 3.992483 9 H 3.390956 2.160472 1.089573 2.199456 3.510328 10 H 3.845620 3.394839 2.153843 1.108595 2.192061 11 H 3.394866 3.845588 3.305616 2.192041 1.108593 12 H 2.160487 3.390975 3.788001 3.510363 2.199435 13 H 2.991297 3.487253 3.274981 2.180079 1.110127 14 H 3.487149 2.991278 2.129601 1.110127 2.180075 15 C 2.667804 3.014564 2.897474 3.137676 2.772228 16 C 3.014683 2.668071 2.144658 2.772256 3.137355 17 C 4.566049 4.566282 3.721141 3.338358 3.337865 18 H 3.363711 2.707345 2.361217 3.423086 4.010376 19 H 4.807736 4.808059 3.824834 3.022555 3.021866 20 H 2.707221 3.363489 3.640511 4.010826 3.423528 21 O 3.782959 4.193926 3.772860 3.489750 2.930086 22 O 4.193802 3.783193 2.814162 2.929913 3.488916 23 H 5.518509 5.518705 4.698334 4.414047 4.413634 6 7 8 9 10 6 C 0.000000 7 H 2.161873 0.000000 8 H 3.382059 2.496528 0.000000 9 H 3.787955 4.291592 2.508249 0.000000 10 H 3.305701 4.929161 4.301462 2.471376 0.000000 11 H 2.153888 4.301506 4.929122 4.168897 2.320695 12 H 1.089583 2.508255 4.291597 4.857328 4.169050 13 H 2.129602 3.817040 4.502662 4.215366 2.903742 14 H 3.274953 4.502505 3.817068 2.583168 1.769215 15 C 2.144324 3.320390 3.810844 3.639159 3.327625 16 C 2.897238 3.811056 3.320709 2.537533 2.796457 17 C 3.720471 5.435920 5.436229 4.109881 2.749253 18 H 3.640374 4.015518 3.008323 2.412201 3.503334 19 H 3.823970 5.764147 5.764603 4.233444 2.272550 20 H 2.361417 3.008062 4.015032 4.425092 4.342058 21 O 2.813768 4.487872 5.095112 4.459645 3.340679 22 O 3.772214 5.095080 4.488301 2.927344 2.397494 23 H 4.697761 6.315763 6.316019 4.972098 3.747686 11 12 13 14 15 11 H 0.000000 12 H 2.471485 0.000000 13 H 1.769199 2.582976 0.000000 14 H 2.903754 4.215269 2.284515 0.000000 15 C 2.796474 2.537306 3.818095 4.216592 0.000000 16 C 3.327055 3.639013 4.216336 3.818207 1.400862 17 C 2.748314 4.109004 4.357246 4.357830 2.308950 18 H 4.341394 4.425169 5.032418 4.341997 2.263038 19 H 2.271138 4.232193 3.888011 3.888843 2.998561 20 H 3.503960 2.412691 4.342357 5.032777 1.073431 21 O 2.397692 2.926739 3.931491 4.558876 1.412394 22 O 3.339389 4.458981 4.558071 3.931488 2.293238 23 H 3.746919 4.971364 5.417543 5.418069 3.034383 16 17 18 19 20 16 C 0.000000 17 C 2.308939 0.000000 18 H 1.073415 3.230826 0.000000 19 H 2.998626 1.097562 3.958548 0.000000 20 H 2.262971 3.230798 2.833221 3.958478 0.000000 21 O 2.293231 1.452366 3.293296 2.082855 2.060113 22 O 1.412369 1.452378 2.060136 2.082891 3.293268 23 H 3.034308 1.098197 3.785673 1.861072 3.785679 21 22 23 21 O 0.000000 22 O 2.330067 0.000000 23 H 2.076543 2.076551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023312 0.703965 -0.702095 2 6 0 2.023689 -0.702358 -0.703002 3 6 0 1.094636 -1.354789 0.100200 4 6 0 0.703431 -0.771403 1.433970 5 6 0 0.702885 0.769560 1.434888 6 6 0 1.093779 1.354848 0.101839 7 1 0 2.617831 1.249699 -1.427835 8 1 0 2.618438 -1.246828 -1.429506 9 1 0 0.935458 -2.428598 0.006568 10 1 0 -0.287830 -1.161816 1.740502 11 1 0 -0.288669 1.158878 1.741859 12 1 0 0.934159 2.428729 0.009691 13 1 0 1.421366 1.141140 2.195214 14 1 0 1.422228 -1.143374 2.193806 15 6 0 -0.628266 0.700838 -0.995866 16 6 0 -0.628191 -0.700024 -0.996481 17 6 0 -2.361566 -0.000299 0.358877 18 1 0 -0.367691 -1.415918 -1.752692 19 1 0 -2.219162 -0.000613 1.447162 20 1 0 -0.368050 1.417303 -1.751657 21 8 0 -1.697491 1.165015 -0.198273 22 8 0 -1.697130 -1.165052 -0.199045 23 1 0 -3.403358 -0.000345 0.011450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000829 1.0977727 1.0231386 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823505265031 1.330301764977 -1.326767223177 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 3.823505265031 1.330301764977 -1.326767223177 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 3.823505265031 1.330301764977 -1.326767223177 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823505265031 1.330301764977 -1.326767223177 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.824218007577 -1.327263559317 -1.328481204780 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 3.824218007577 -1.327263559317 -1.328481204780 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 3.824218007577 -1.327263559317 -1.328481204780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.824218007577 -1.327263559317 -1.328481204780 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.068562421146 -2.560179678543 0.189350604606 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 2.068562421146 -2.560179678543 0.189350604606 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 2.068562421146 -2.560179678543 0.189350604606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.068562421146 -2.560179678543 0.189350604606 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.329291978330 -1.457739996629 2.709810628865 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 1.329291978330 -1.457739996629 2.709810628865 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 1.329291978330 -1.457739996629 2.709810628865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.329291978330 -1.457739996629 2.709810628865 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328259841834 1.454258054158 2.711545397455 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 1.328259841834 1.454258054158 2.711545397455 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 1.328259841834 1.454258054158 2.711545397455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328259841834 1.454258054158 2.711545397455 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.066942317394 2.560292170799 0.192447865738 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 2.066942317394 2.560292170799 0.192447865738 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 2.066942317394 2.560292170799 0.192447865738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.066942317394 2.560292170799 0.192447865738 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.946983233282 2.361589699882 -2.698217066858 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 4.946983233282 2.361589699882 -2.698217066858 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.948130857647 -2.356162613337 -2.701374799226 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 4.948130857647 -2.356162613337 -2.701374799226 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.767759835892 -4.589384643314 0.012411767332 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 1.767759835892 -4.589384643314 0.012411767332 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.543919750212 -2.195513867938 3.289072159831 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 -0.543919750212 -2.195513867938 3.289072159831 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.545505751556 2.189962230105 3.291636518193 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 -0.545505751556 2.189962230105 3.291636518193 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.765303990920 4.589633124265 0.018313382045 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 1.765303990920 4.589633124265 0.018313382045 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.685992080076 2.156442651952 4.148353309167 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 2.685992080076 2.156442651952 4.148353309167 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.687621536997 -2.160663154597 4.145692574772 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 2.687621536997 -2.160663154597 4.145692574772 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.187250974251 1.324391995940 -1.881913958961 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 -1.187250974251 1.324391995940 -1.881913958961 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 -1.187250974251 1.324391995940 -1.881913958961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.187250974251 1.324391995940 -1.881913958961 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187108930224 -1.322853534009 -1.883076140533 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.187108930224 -1.322853534009 -1.883076140533 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.187108930224 -1.322853534009 -1.883076140533 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187108930224 -1.322853534009 -1.883076140533 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.462713122940 -0.000565304910 0.678179291482 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 -4.462713122940 -0.000565304910 0.678179291482 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 -4.462713122940 -0.000565304910 0.678179291482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.462713122940 -0.000565304910 0.678179291482 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.694835111851 -2.675697075689 -3.312107829209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.694835111851 -2.675697075689 -3.312107829209 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.193608562642 -0.001158646938 2.734739896010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -4.193608562642 -0.001158646938 2.734739896010 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.695514159740 2.678314688170 -3.310151962661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.695514159740 2.678314688170 -3.310151962661 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 -3.207793502918 2.201559163028 -0.374681623455 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 O21 Shell 60 SP 3 bf 159 - 162 -3.207793502918 2.201559163028 -0.374681623455 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 O21 Shell 61 SP 1 bf 163 - 166 -3.207793502918 2.201559163028 -0.374681623455 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 -3.207793502918 2.201559163028 -0.374681623455 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 -3.207110788561 -2.201629338166 -0.376140492029 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 64 SP 3 bf 174 - 177 -3.207110788561 -2.201629338166 -0.376140492029 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 65 SP 1 bf 178 - 181 -3.207110788561 -2.201629338166 -0.376140492029 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 -3.207110788561 -2.201629338166 -0.376140492029 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431414690361 -0.000652466249 0.021637410312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.431414690361 -0.000652466249 0.021637410312 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4882304201 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= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481856850 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.34D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18030 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44294 -0.43500 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38587 -0.37217 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20258 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08053 0.10704 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12598 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16446 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22873 0.23538 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32788 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49324 0.51332 0.52269 Alpha virt. eigenvalues -- 0.54234 0.54443 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60549 0.61899 0.63679 0.64624 0.67781 Alpha virt. eigenvalues -- 0.68829 0.70862 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81613 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85163 0.85700 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89392 0.89601 0.91397 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01486 1.02675 Alpha virt. eigenvalues -- 1.03798 1.09767 1.09868 1.12963 1.18743 Alpha virt. eigenvalues -- 1.18863 1.22329 1.23674 1.28180 1.29236 Alpha virt. eigenvalues -- 1.37843 1.37961 1.42828 1.44446 1.45107 Alpha virt. eigenvalues -- 1.48257 1.50277 1.51874 1.53107 1.62205 Alpha virt. eigenvalues -- 1.64713 1.66558 1.71383 1.73664 1.77202 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85593 1.86280 1.89943 Alpha virt. eigenvalues -- 1.91561 1.93142 1.96922 1.98780 1.99394 Alpha virt. eigenvalues -- 2.00529 2.02756 2.03242 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12861 2.15875 2.16383 2.21799 2.24008 Alpha virt. eigenvalues -- 2.25825 2.27018 2.30438 2.31425 2.32074 Alpha virt. eigenvalues -- 2.38543 2.40984 2.41151 2.44510 2.45768 Alpha virt. eigenvalues -- 2.48408 2.52547 2.54762 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67329 2.69128 2.69856 2.70415 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84921 2.85994 2.94539 Alpha virt. eigenvalues -- 3.11854 3.14239 4.01456 4.14537 4.14961 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37381 4.41237 4.46796 Alpha virt. eigenvalues -- 4.51206 4.67794 4.94096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24072 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00063 -0.00129 0.00029 0.00045 0.00134 7 3PX -0.00031 0.00051 -0.00030 -0.00003 -0.00070 8 3PY -0.00024 0.00001 -0.00026 0.00012 -0.00044 9 3PZ 0.00023 -0.00030 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 17 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 18 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 19 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 20 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00141 0.00027 0.00029 0.00048 -0.00133 22 3PX 0.00057 -0.00016 -0.00030 -0.00005 0.00070 23 3PY -0.00008 0.00023 0.00026 -0.00011 -0.00044 24 3PZ -0.00035 0.00014 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 28 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 29 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00002 0.00018 -0.00045 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00137 -0.00033 -0.00117 0.00183 0.00516 37 3PX 0.00022 0.00012 0.00025 -0.00101 -0.00111 38 3PY 0.00063 -0.00016 -0.00082 0.00043 0.00184 39 3PZ -0.00029 -0.00020 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 47 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 48 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 49 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 50 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 51 3S -0.00031 0.00068 0.00077 -0.00016 0.00023 52 3PX -0.00002 -0.00012 -0.00010 -0.00060 -0.00160 53 3PY -0.00037 0.00013 0.00001 0.00019 0.00098 54 3PZ 0.00054 -0.00026 -0.00057 -0.00026 -0.00039 55 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 56 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 58 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 59 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 61 5 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 62 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 63 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 64 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 65 2PZ 0.00002 -0.00006 0.00002 0.00021 -0.00029 66 3S 0.00074 -0.00012 0.00078 -0.00015 -0.00023 67 3PX -0.00011 -0.00006 -0.00010 -0.00063 0.00158 68 3PY -0.00022 0.00032 -0.00001 -0.00021 0.00098 69 3PZ -0.00040 0.00045 -0.00057 -0.00027 0.00039 70 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 71 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 72 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 73 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 74 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 75 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 76 6 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 77 2S 0.00006 -0.00014 0.00018 -0.00047 0.00108 78 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 79 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 80 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 81 3S -0.00067 0.00123 -0.00118 0.00192 -0.00513 82 3PX 0.00006 0.00025 0.00025 -0.00103 0.00110 83 3PY 0.00032 -0.00056 0.00082 -0.00046 0.00183 84 3PZ -0.00012 -0.00033 -0.00040 -0.00010 0.00005 85 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 88 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 89 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 90 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 92 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 94 2S -0.00010 0.00008 0.00014 -0.00019 -0.00037 95 9 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 96 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 97 10 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 98 2S -0.00047 -0.00008 0.00006 -0.00040 -0.00043 99 11 H 1S -0.00007 0.00009 -0.00008 -0.00003 0.00016 100 2S 0.00005 -0.00047 0.00006 -0.00040 0.00042 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00006 0.00011 -0.00027 -0.00006 -0.00003 103 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 104 2S 0.00012 -0.00015 0.00018 0.00053 -0.00087 105 14 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 106 2S -0.00018 0.00007 0.00017 0.00051 0.00088 107 15 C 1S 0.00000 0.00001 -0.00014 0.70781 -0.69669 108 2S 0.00004 0.00026 -0.00042 0.03500 -0.03564 109 2PX 0.00007 -0.00025 -0.00001 -0.00033 0.00027 110 2PY 0.00000 0.00015 0.00013 0.00018 0.00017 111 2PZ -0.00004 0.00019 0.00001 0.00059 -0.00071 112 3S 0.00044 -0.00212 0.00097 -0.00813 0.02195 113 3PX -0.00050 0.00092 -0.00065 -0.00011 -0.00052 114 3PY 0.00009 -0.00071 -0.00051 -0.00061 -0.00573 115 3PZ 0.00047 -0.00078 0.00076 -0.00116 0.00433 116 4XX -0.00005 0.00014 0.00006 -0.00641 0.00601 117 4YY -0.00011 0.00008 -0.00004 -0.00643 0.00566 118 4ZZ -0.00004 0.00006 -0.00005 -0.00636 0.00591 119 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 120 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 121 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.69630 0.70819 123 2S 0.00024 0.00011 -0.00042 0.03441 0.03621 124 2PX -0.00026 0.00001 -0.00001 -0.00033 -0.00027 125 2PY -0.00014 -0.00003 -0.00013 -0.00018 0.00017 126 2PZ 0.00019 0.00001 0.00001 0.00058 0.00072 127 3S -0.00216 -0.00013 0.00097 -0.00777 -0.02208 128 3PX 0.00102 -0.00025 -0.00065 -0.00012 0.00052 129 3PY 0.00071 0.00010 0.00051 0.00071 -0.00571 130 3PZ -0.00087 0.00025 0.00075 -0.00109 -0.00435 131 4XX 0.00014 -0.00001 0.00006 -0.00631 -0.00612 132 4YY 0.00011 -0.00008 -0.00004 -0.00633 -0.00577 133 4ZZ 0.00007 -0.00002 -0.00005 -0.00626 -0.00601 134 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00005 135 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 136 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 137 17 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 138 2S 0.00016 0.00021 0.04855 -0.00060 0.00000 139 2PX 0.00010 0.00013 0.00077 0.00006 0.00000 140 2PY -0.00031 0.00024 0.00000 0.00000 0.00013 141 2PZ -0.00010 -0.00014 -0.00052 -0.00005 0.00000 142 3S -0.00169 -0.00220 -0.01409 0.00255 0.00002 143 3PX -0.00030 -0.00040 -0.00090 0.00117 0.00001 144 3PY 0.00083 -0.00064 0.00000 0.00000 0.00010 145 3PZ 0.00028 0.00037 0.00027 -0.00089 -0.00001 146 4XX 0.00008 0.00011 -0.00870 0.00008 0.00000 147 4YY 0.00027 0.00035 -0.00878 -0.00001 0.00000 148 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 149 4XY -0.00014 0.00011 0.00000 0.00000 0.00000 150 4XZ -0.00007 -0.00009 0.00003 -0.00022 0.00000 151 4YZ 0.00014 -0.00011 0.00000 0.00000 0.00002 152 18 H 1S 0.00011 0.00007 0.00006 -0.00022 -0.00016 153 2S 0.00006 0.00010 0.00033 0.00145 0.00019 154 19 H 1S 0.00007 0.00009 -0.00008 -0.00011 0.00000 155 2S 0.00014 0.00018 0.00274 0.00000 0.00000 156 20 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 157 2S 0.00008 0.00008 0.00033 0.00146 -0.00016 158 21 O 1S -0.13045 0.98411 -0.00008 -0.00005 0.00016 159 2S -0.00331 0.02550 -0.00007 -0.00003 0.00050 160 2PX -0.00003 0.00020 0.00008 -0.00008 0.00004 161 2PY 0.00012 -0.00085 0.00000 -0.00003 -0.00003 162 2PZ 0.00004 -0.00014 -0.00006 0.00006 -0.00002 163 3S -0.00189 0.01292 0.00166 0.00074 -0.00465 164 3PX -0.00015 0.00038 -0.00058 0.00051 -0.00092 165 3PY -0.00004 -0.00037 0.00011 0.00052 0.00057 166 3PZ 0.00003 -0.00014 0.00044 -0.00018 0.00017 167 4XX 0.00111 -0.00814 -0.00017 -0.00020 0.00037 168 4YY 0.00106 -0.00823 -0.00050 -0.00007 0.00044 169 4ZZ 0.00111 -0.00814 -0.00007 -0.00015 0.00042 170 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 171 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 172 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 173 22 O 1S 0.98410 0.13046 -0.00008 -0.00005 -0.00016 174 2S 0.02548 0.00345 -0.00007 -0.00002 -0.00050 175 2PX 0.00020 0.00002 0.00008 -0.00008 -0.00004 176 2PY 0.00086 0.00010 0.00000 0.00003 -0.00003 177 2PZ -0.00014 0.00000 -0.00006 0.00006 0.00002 178 3S 0.01297 0.00154 0.00167 0.00066 0.00466 179 3PX 0.00040 -0.00005 -0.00058 0.00049 0.00093 180 3PY 0.00035 0.00013 -0.00011 -0.00053 0.00056 181 3PZ -0.00014 -0.00001 0.00044 -0.00018 -0.00018 182 4XX -0.00814 -0.00105 -0.00017 -0.00020 -0.00038 183 4YY -0.00822 -0.00112 -0.00050 -0.00006 -0.00044 184 4ZZ -0.00814 -0.00105 -0.00007 -0.00015 -0.00042 185 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 186 4XZ 0.00004 0.00003 0.00018 0.00029 0.00034 187 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 188 23 H 1S 0.00011 0.00014 -0.00018 -0.00010 0.00000 189 2S 0.00007 0.00009 0.00246 0.00002 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18030 -10.16679 1 1 C 1S 0.01050 0.00772 -0.00051 0.00040 0.70082 2 2S -0.00005 0.00009 -0.00022 0.00022 0.03488 3 2PX -0.00002 0.00011 0.00005 -0.00008 -0.00029 4 2PY -0.00015 -0.00004 0.00007 0.00004 0.00016 5 2PZ -0.00012 -0.00014 -0.00010 0.00006 0.00002 6 3S 0.01281 0.00130 0.00062 -0.00047 -0.00771 7 3PX -0.00506 -0.00047 -0.00036 0.00052 0.00101 8 3PY -0.00125 0.00062 0.00005 -0.00009 -0.00064 9 3PZ 0.00507 0.00032 0.00033 -0.00031 -0.00045 10 4XX -0.00021 -0.00016 -0.00008 0.00005 -0.00667 11 4YY -0.00027 -0.00012 -0.00002 0.00004 -0.00672 12 4ZZ -0.00024 -0.00019 -0.00003 0.00003 -0.00661 13 4XY 0.00012 0.00012 -0.00007 0.00003 0.00001 14 4XZ 0.00002 0.00002 -0.00005 0.00004 -0.00012 15 4YZ -0.00012 -0.00009 0.00000 0.00005 -0.00002 16 2 C 1S -0.00747 0.01069 -0.00049 -0.00042 0.70289 17 2S 0.00008 0.00007 -0.00021 -0.00022 0.03498 18 2PX 0.00005 0.00010 0.00005 0.00008 -0.00029 19 2PY -0.00013 0.00008 -0.00007 0.00004 -0.00016 20 2PZ 0.00007 -0.00017 -0.00010 -0.00007 0.00002 21 3S -0.01172 0.00533 0.00060 0.00049 -0.00776 22 3PX 0.00464 -0.00206 -0.00034 -0.00053 0.00102 23 3PY -0.00138 -0.00019 -0.00005 -0.00009 0.00063 24 3PZ -0.00470 0.00193 0.00031 0.00032 -0.00046 25 4XX 0.00015 -0.00021 -0.00008 -0.00005 -0.00669 26 4YY 0.00021 -0.00020 -0.00002 -0.00004 -0.00674 27 4ZZ 0.00017 -0.00026 -0.00003 -0.00003 -0.00662 28 4XY 0.00007 -0.00015 0.00007 0.00003 -0.00001 29 4XZ -0.00002 0.00003 -0.00005 -0.00004 -0.00012 30 4YZ -0.00009 0.00012 0.00000 0.00005 0.00002 31 3 C 1S -0.57914 0.80672 -0.01138 -0.01165 -0.00957 32 2S -0.03086 0.04089 -0.00071 -0.00064 -0.00063 33 2PX 0.00028 -0.00019 0.00003 -0.00002 -0.00020 34 2PY -0.00059 0.00026 -0.00005 0.00000 -0.00008 35 2PZ -0.00003 -0.00004 -0.00012 0.00008 0.00009 36 3S 0.02309 -0.01741 0.00281 0.00405 0.00222 37 3PX 0.00025 0.00043 -0.00066 -0.00055 0.00102 38 3PY 0.00785 -0.00270 0.00033 0.00100 0.00055 39 3PZ 0.00008 0.00009 0.00168 0.00187 -0.00075 40 4XX 0.00479 -0.00726 -0.00004 0.00003 -0.00004 41 4YY 0.00467 -0.00701 0.00005 -0.00001 0.00009 42 4ZZ 0.00481 -0.00718 -0.00016 -0.00015 -0.00002 43 4XY -0.00006 0.00013 0.00003 0.00007 -0.00003 44 4XZ 0.00002 -0.00018 0.00004 0.00002 0.00008 45 4YZ -0.00002 -0.00001 -0.00005 -0.00003 0.00003 46 4 C 1S -0.00927 0.01310 0.68970 0.71438 0.00027 47 2S -0.00007 0.00036 0.03467 0.03665 -0.00017 48 2PX 0.00006 -0.00004 -0.00002 -0.00002 -0.00012 49 2PY -0.00008 0.00001 -0.00001 0.00006 -0.00005 50 2PZ 0.00028 0.00000 -0.00015 -0.00020 0.00004 51 3S -0.00863 0.00454 -0.01031 -0.02022 0.00043 52 3PX -0.00210 0.00070 0.00006 0.00002 0.00041 53 3PY -0.00077 -0.00028 0.00122 -0.00280 0.00000 54 3PZ 0.00333 -0.00198 0.00086 0.00202 -0.00025 55 4XX 0.00012 -0.00026 -0.00618 -0.00613 -0.00008 56 4YY 0.00016 -0.00026 -0.00652 -0.00606 -0.00005 57 4ZZ 0.00011 -0.00032 -0.00626 -0.00622 0.00000 58 4XY -0.00005 0.00005 -0.00001 0.00000 0.00000 59 4XZ -0.00004 0.00006 0.00002 0.00004 -0.00004 60 4YZ 0.00013 -0.00019 -0.00005 0.00005 0.00001 61 5 C 1S 0.01298 0.00944 0.71413 -0.68996 0.00027 62 2S 0.00018 0.00032 0.03592 -0.03543 -0.00017 63 2PX -0.00007 -0.00001 -0.00002 0.00002 -0.00012 64 2PY -0.00007 0.00002 0.00001 0.00006 0.00005 65 2PZ -0.00027 0.00009 -0.00016 0.00020 0.00004 66 3S 0.00963 0.00153 -0.01101 0.01985 0.00043 67 3PX 0.00222 -0.00002 0.00006 -0.00001 0.00041 68 3PY -0.00063 0.00052 -0.00113 -0.00284 0.00000 69 3PZ -0.00379 -0.00081 0.00093 -0.00199 -0.00025 70 4XX -0.00020 -0.00020 -0.00639 0.00591 -0.00008 71 4YY -0.00024 -0.00020 -0.00673 0.00583 -0.00005 72 4ZZ -0.00021 -0.00027 -0.00647 0.00600 0.00000 73 4XY -0.00007 -0.00004 0.00001 0.00000 0.00000 74 4XZ 0.00006 0.00005 0.00002 -0.00004 -0.00004 75 4YZ 0.00019 0.00014 0.00005 0.00006 -0.00001 76 6 C 1S 0.80703 0.57871 -0.01178 0.01124 -0.00953 77 2S 0.04233 0.02886 -0.00073 0.00061 -0.00063 78 2PX -0.00033 -0.00008 0.00003 0.00002 -0.00020 79 2PY -0.00064 -0.00006 0.00005 0.00000 0.00008 80 2PZ 0.00001 -0.00005 -0.00012 -0.00008 0.00009 81 3S -0.02745 -0.00910 0.00295 -0.00394 0.00221 82 3PX -0.00010 0.00048 -0.00068 0.00052 0.00102 83 3PY 0.00830 0.00004 -0.00037 0.00099 -0.00054 84 3PZ -0.00004 0.00012 0.00175 -0.00181 -0.00075 85 4XX -0.00686 -0.00534 -0.00004 -0.00003 -0.00004 86 4YY -0.00667 -0.00515 0.00005 0.00001 0.00009 87 4ZZ -0.00685 -0.00526 -0.00017 0.00014 -0.00002 88 4XY -0.00010 -0.00010 -0.00004 0.00007 0.00003 89 4XZ -0.00008 -0.00017 0.00004 -0.00002 0.00008 90 4YZ -0.00001 0.00002 0.00005 -0.00003 -0.00003 91 7 H 1S 0.00008 -0.00010 0.00001 -0.00001 -0.00033 92 2S 0.00144 0.00012 0.00023 -0.00022 0.00132 93 8 H 1S -0.00010 -0.00007 0.00001 0.00001 -0.00033 94 2S -0.00133 0.00058 0.00023 0.00023 0.00132 95 9 H 1S 0.00014 -0.00010 -0.00011 -0.00006 -0.00003 96 2S 0.00029 0.00166 -0.00005 -0.00007 0.00013 97 10 H 1S 0.00017 -0.00014 -0.00008 0.00033 0.00000 98 2S -0.00059 0.00019 0.00212 0.00210 0.00033 99 11 H 1S -0.00021 -0.00008 -0.00007 -0.00033 0.00000 100 2S 0.00062 -0.00001 0.00220 -0.00203 0.00033 101 12 H 1S -0.00016 -0.00005 -0.00011 0.00006 -0.00003 102 2S 0.00026 0.00166 -0.00005 0.00007 0.00013 103 13 H 1S -0.00042 -0.00005 -0.00008 -0.00021 -0.00005 104 2S -0.00012 0.00015 0.00176 -0.00169 -0.00016 105 14 H 1S 0.00038 -0.00018 -0.00009 0.00021 -0.00005 106 2S 0.00016 0.00010 0.00170 0.00175 -0.00016 107 15 C 1S -0.00031 -0.00012 0.00002 0.00002 0.00000 108 2S -0.00168 -0.00040 -0.00013 0.00037 -0.00015 109 2PX -0.00007 0.00000 -0.00002 0.00001 -0.00016 110 2PY -0.00007 0.00010 0.00014 0.00001 0.00000 111 2PZ -0.00006 0.00000 -0.00016 0.00022 0.00000 112 3S 0.01184 0.00105 0.00015 -0.00317 0.00018 113 3PX 0.00069 0.00037 -0.00031 0.00093 0.00096 114 3PY -0.00229 0.00104 -0.00055 0.00201 -0.00012 115 3PZ 0.00473 0.00019 0.00074 -0.00202 -0.00033 116 4XX 0.00001 -0.00001 -0.00013 0.00014 -0.00010 117 4YY -0.00025 -0.00011 -0.00009 0.00006 -0.00008 118 4ZZ -0.00022 -0.00010 -0.00008 0.00012 -0.00017 119 4XY -0.00001 0.00006 -0.00002 0.00004 0.00006 120 4XZ 0.00007 0.00007 -0.00004 0.00007 0.00008 121 4YZ 0.00000 0.00007 0.00004 0.00004 -0.00006 122 16 C 1S 0.00025 -0.00021 0.00002 -0.00002 0.00000 123 2S 0.00146 -0.00091 -0.00012 -0.00037 -0.00015 124 2PX 0.00007 -0.00002 -0.00002 -0.00001 -0.00016 125 2PY -0.00010 -0.00007 -0.00014 0.00001 0.00000 126 2PZ 0.00006 -0.00002 -0.00015 -0.00022 0.00000 127 3S -0.01088 0.00479 0.00005 0.00318 0.00018 128 3PX -0.00054 0.00057 -0.00028 -0.00094 0.00097 129 3PY -0.00250 -0.00025 0.00048 0.00202 0.00012 130 3PZ -0.00442 0.00170 0.00067 0.00204 -0.00034 131 4XX -0.00001 -0.00001 -0.00013 -0.00014 -0.00010 132 4YY 0.00020 -0.00019 -0.00009 -0.00007 -0.00008 133 4ZZ 0.00017 -0.00017 -0.00007 -0.00012 -0.00017 134 4XY -0.00003 -0.00005 0.00002 0.00004 -0.00006 135 4XZ -0.00004 0.00009 -0.00004 -0.00007 0.00008 136 4YZ -0.00003 -0.00007 -0.00005 0.00004 0.00006 137 17 C 1S 0.00000 0.00002 -0.00001 0.00000 -0.00001 138 2S 0.00003 0.00020 -0.00010 0.00000 -0.00007 139 2PX 0.00002 0.00013 -0.00007 0.00000 0.00001 140 2PY 0.00014 -0.00002 0.00000 0.00001 0.00000 141 2PZ 0.00001 0.00006 -0.00011 0.00000 0.00005 142 3S -0.00015 -0.00088 0.00120 0.00002 0.00029 143 3PX -0.00013 -0.00076 0.00059 0.00001 -0.00004 144 3PY -0.00035 0.00006 -0.00001 0.00028 0.00000 145 3PZ -0.00007 -0.00040 0.00045 0.00001 -0.00013 146 4XX 0.00001 0.00008 -0.00010 0.00000 -0.00002 147 4YY 0.00001 0.00004 0.00001 0.00000 0.00000 148 4ZZ 0.00001 0.00008 -0.00004 0.00000 -0.00004 149 4XY 0.00004 -0.00001 0.00000 0.00005 0.00000 150 4XZ 0.00000 0.00003 -0.00002 0.00000 0.00000 151 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00017 -0.00017 0.00008 0.00013 -0.00013 153 2S -0.00082 -0.00012 0.00055 0.00114 -0.00007 154 19 H 1S 0.00002 0.00013 -0.00006 0.00000 0.00002 155 2S 0.00006 0.00039 -0.00089 -0.00001 -0.00002 156 20 H 1S -0.00021 -0.00010 0.00008 -0.00013 -0.00013 157 2S 0.00074 -0.00037 0.00059 -0.00112 -0.00007 158 21 O 1S 0.00012 0.00002 0.00005 0.00001 -0.00004 159 2S 0.00059 0.00007 0.00023 0.00001 -0.00017 160 2PX 0.00004 0.00000 -0.00001 0.00005 0.00000 161 2PY -0.00002 -0.00001 -0.00001 -0.00005 0.00001 162 2PZ 0.00000 -0.00004 0.00001 0.00002 0.00003 163 3S -0.00395 -0.00035 -0.00129 0.00065 0.00093 164 3PX -0.00159 -0.00020 -0.00013 0.00029 0.00024 165 3PY 0.00060 -0.00008 0.00040 -0.00005 -0.00015 166 3PZ 0.00046 0.00030 -0.00016 -0.00022 -0.00030 167 4XX 0.00013 0.00003 0.00015 0.00009 -0.00008 168 4YY 0.00032 0.00003 0.00006 0.00005 -0.00010 169 4ZZ 0.00038 0.00008 0.00014 0.00006 -0.00008 170 4XY 0.00009 0.00001 0.00003 -0.00002 -0.00004 171 4XZ 0.00005 0.00003 0.00001 0.00001 -0.00005 172 4YZ 0.00000 0.00001 0.00001 0.00005 0.00004 173 22 O 1S -0.00011 0.00005 0.00005 -0.00001 -0.00004 174 2S -0.00054 0.00026 0.00023 0.00000 -0.00018 175 2PX -0.00004 0.00001 -0.00001 -0.00005 0.00000 176 2PY -0.00002 0.00002 0.00001 -0.00005 -0.00001 177 2PZ -0.00002 -0.00004 0.00002 -0.00002 0.00003 178 3S 0.00364 -0.00160 -0.00127 -0.00069 0.00093 179 3PX 0.00145 -0.00070 -0.00012 -0.00029 0.00025 180 3PY 0.00060 -0.00012 -0.00039 -0.00007 0.00015 181 3PZ -0.00034 0.00043 -0.00017 0.00022 -0.00030 182 4XX -0.00012 0.00007 0.00015 -0.00008 -0.00008 183 4YY -0.00030 0.00013 0.00006 -0.00005 -0.00010 184 4ZZ -0.00033 0.00019 0.00014 -0.00005 -0.00008 185 4XY 0.00008 -0.00003 -0.00002 -0.00002 0.00004 186 4XZ -0.00004 0.00004 0.00001 -0.00001 -0.00005 187 4YZ 0.00000 -0.00001 -0.00001 0.00005 -0.00004 188 23 H 1S -0.00001 -0.00005 0.00000 0.00000 -0.00003 189 2S -0.00005 -0.00032 0.00024 0.00000 -0.00009 11 12 13 14 15 O O O O O Eigenvalues -- -10.16628 -1.08807 -0.99939 -0.83508 -0.76056 1 1 C 1S 0.70319 -0.00094 -0.00031 -0.09187 0.01258 2 2S 0.03580 0.00375 0.00364 0.17475 -0.02311 3 2PX -0.00032 -0.00151 -0.00100 -0.04115 -0.00124 4 2PY -0.00021 -0.00057 0.00087 -0.02799 0.00393 5 2PZ 0.00010 0.00031 0.00015 0.03301 -0.01096 6 3S -0.01820 -0.00649 -0.02763 0.10354 -0.02383 7 3PX 0.00294 0.00401 0.01210 -0.00026 0.00240 8 3PY 0.00390 -0.00009 0.00997 -0.00207 -0.00032 9 3PZ -0.00212 -0.00168 -0.00751 -0.00224 -0.00390 10 4XX -0.00643 0.00008 0.00000 -0.00361 0.00147 11 4YY -0.00613 0.00030 0.00002 0.00259 -0.00034 12 4ZZ -0.00635 0.00036 0.00036 -0.00367 0.00009 13 4XY -0.00012 0.00007 -0.00025 -0.00006 0.00029 14 4XZ -0.00014 0.00004 0.00016 -0.00696 0.00166 15 4YZ 0.00002 -0.00002 0.00006 -0.00032 0.00009 16 2 C 1S -0.70112 -0.00094 0.00031 -0.09187 0.01259 17 2S -0.03570 0.00375 -0.00364 0.17474 -0.02314 18 2PX 0.00031 -0.00151 0.00100 -0.04116 -0.00123 19 2PY -0.00021 0.00057 0.00087 0.02793 -0.00390 20 2PZ -0.00010 0.00031 -0.00015 0.03305 -0.01098 21 3S 0.01817 -0.00650 0.02762 0.10354 -0.02385 22 3PX -0.00294 0.00401 -0.01211 -0.00026 0.00240 23 3PY 0.00390 0.00008 0.00996 0.00207 0.00033 24 3PZ 0.00213 -0.00168 0.00752 -0.00223 -0.00389 25 4XX 0.00641 0.00008 0.00000 -0.00362 0.00147 26 4YY 0.00611 0.00030 -0.00002 0.00259 -0.00034 27 4ZZ 0.00633 0.00036 -0.00036 -0.00367 0.00009 28 4XY -0.00012 -0.00007 -0.00025 0.00007 -0.00030 29 4XZ 0.00014 0.00004 -0.00016 -0.00696 0.00166 30 4YZ 0.00002 0.00002 0.00007 0.00033 -0.00009 31 3 C 1S 0.00936 -0.00350 0.00426 -0.09169 0.01459 32 2S 0.00058 0.00424 -0.00164 0.16956 -0.02960 33 2PX 0.00008 -0.00314 0.00322 0.02089 -0.01385 34 2PY 0.00010 0.00118 0.00050 0.04684 -0.00905 35 2PZ 0.00001 -0.00056 0.00104 0.00243 -0.02525 36 3S -0.00473 0.01164 -0.03318 0.13676 -0.01354 37 3PX -0.00109 -0.00012 0.00450 0.00039 -0.00068 38 3PY -0.00195 0.00451 -0.01659 0.01694 0.00261 39 3PZ 0.00047 -0.00171 -0.00140 -0.00204 -0.01021 40 4XX 0.00011 0.00051 -0.00054 -0.00526 0.00218 41 4YY 0.00007 -0.00036 0.00088 0.00069 -0.00030 42 4ZZ 0.00004 -0.00025 0.00075 -0.00070 -0.00124 43 4XY 0.00005 -0.00014 0.00021 0.00331 -0.00109 44 4XZ -0.00015 0.00009 -0.00002 -0.00540 0.00269 45 4YZ -0.00007 -0.00015 0.00006 0.00055 -0.00223 46 4 C 1S -0.00019 -0.00262 0.00165 -0.08042 0.04375 47 2S 0.00015 0.00430 -0.00398 0.15081 -0.08326 48 2PX 0.00008 -0.00180 0.00197 0.01351 -0.00536 49 2PY -0.00004 0.00008 0.00141 0.02008 -0.01404 50 2PZ -0.00010 -0.00185 0.00111 -0.03657 -0.00099 51 3S 0.00026 0.00023 0.01383 0.11039 -0.06577 52 3PX -0.00032 -0.00146 0.00125 0.00188 -0.00030 53 3PY -0.00007 0.00127 0.00157 0.00200 -0.00514 54 3PZ 0.00000 -0.00044 -0.00518 -0.00120 0.00014 55 4XX 0.00006 0.00026 -0.00055 -0.00240 0.00063 56 4YY 0.00005 -0.00003 0.00028 0.00156 -0.00107 57 4ZZ 0.00002 -0.00007 0.00005 0.00117 0.00159 58 4XY -0.00005 -0.00007 -0.00005 -0.00020 -0.00007 59 4XZ 0.00001 0.00046 -0.00060 -0.00197 0.00056 60 4YZ 0.00002 0.00010 -0.00019 0.00017 0.00037 61 5 C 1S 0.00019 -0.00262 -0.00165 -0.08043 0.04374 62 2S -0.00015 0.00429 0.00398 0.15082 -0.08324 63 2PX -0.00008 -0.00180 -0.00197 0.01352 -0.00537 64 2PY -0.00004 -0.00008 0.00141 -0.02002 0.01405 65 2PZ 0.00010 -0.00186 -0.00111 -0.03659 -0.00099 66 3S -0.00026 0.00027 -0.01382 0.11040 -0.06576 67 3PX 0.00032 -0.00147 -0.00125 0.00188 -0.00031 68 3PY -0.00007 -0.00128 0.00157 -0.00199 0.00515 69 3PZ 0.00000 -0.00046 0.00518 -0.00120 0.00015 70 4XX -0.00006 0.00026 0.00055 -0.00240 0.00063 71 4YY -0.00005 -0.00003 -0.00028 0.00156 -0.00107 72 4ZZ -0.00002 -0.00007 -0.00005 0.00117 0.00159 73 4XY -0.00005 0.00007 -0.00005 0.00020 0.00007 74 4XZ -0.00001 0.00046 0.00060 -0.00197 0.00056 75 4YZ 0.00002 -0.00010 -0.00019 -0.00017 -0.00037 76 6 C 1S -0.00939 -0.00350 -0.00426 -0.09169 0.01455 77 2S -0.00058 0.00424 0.00165 0.16957 -0.02953 78 2PX -0.00008 -0.00314 -0.00322 0.02092 -0.01386 79 2PY 0.00010 -0.00118 0.00050 -0.04683 0.00907 80 2PZ -0.00001 -0.00056 -0.00104 0.00237 -0.02525 81 3S 0.00473 0.01163 0.03319 0.13678 -0.01349 82 3PX 0.00110 -0.00011 -0.00449 0.00040 -0.00067 83 3PY -0.00195 -0.00450 -0.01660 -0.01694 -0.00260 84 3PZ -0.00047 -0.00173 0.00137 -0.00207 -0.01021 85 4XX -0.00011 0.00051 0.00054 -0.00526 0.00218 86 4YY -0.00007 -0.00036 -0.00088 0.00068 -0.00030 87 4ZZ -0.00004 -0.00025 -0.00075 -0.00070 -0.00123 88 4XY 0.00005 0.00014 0.00021 -0.00331 0.00109 89 4XZ 0.00015 0.00009 0.00002 -0.00540 0.00269 90 4YZ -0.00007 0.00015 0.00006 -0.00055 0.00223 91 7 H 1S -0.00029 0.00033 0.00007 0.03485 -0.00496 92 2S 0.00050 -0.00067 -0.00394 0.00121 -0.00115 93 8 H 1S 0.00029 0.00033 -0.00007 0.03485 -0.00497 94 2S -0.00050 -0.00067 0.00394 0.00122 -0.00115 95 9 H 1S -0.00003 0.00106 -0.00181 0.03709 -0.00422 96 2S -0.00028 0.00227 -0.00533 0.00647 0.00056 97 10 H 1S -0.00001 0.00299 -0.00378 0.03507 -0.02462 98 2S -0.00032 0.00219 -0.00232 0.00091 -0.00815 99 11 H 1S 0.00001 0.00299 0.00378 0.03507 -0.02462 100 2S 0.00032 0.00219 0.00232 0.00090 -0.00816 101 12 H 1S 0.00003 0.00106 0.00181 0.03709 -0.00420 102 2S 0.00028 0.00227 0.00533 0.00647 0.00057 103 13 H 1S -0.00005 0.00063 0.00069 0.03681 -0.02608 104 2S -0.00008 0.00090 0.00012 0.00252 -0.00631 105 14 H 1S 0.00005 0.00063 -0.00069 0.03681 -0.02608 106 2S 0.00008 0.00090 -0.00013 0.00252 -0.00631 107 15 C 1S 0.00000 -0.05638 -0.04370 -0.03257 -0.11999 108 2S -0.00003 0.10538 0.08737 0.06492 0.24086 109 2PX -0.00010 -0.05780 -0.05829 0.02173 -0.01749 110 2PY -0.00004 -0.00892 0.04384 -0.01703 -0.06509 111 2PZ 0.00004 0.04225 0.04281 0.00300 -0.01075 112 3S -0.00079 0.03627 -0.01262 0.04239 0.17439 113 3PX 0.00206 0.00345 0.01781 0.00482 0.00342 114 3PY 0.00038 -0.00019 0.01935 -0.00201 -0.00946 115 3PZ -0.00157 -0.00402 -0.02695 -0.00040 -0.00459 116 4XX -0.00007 0.00367 0.00623 -0.00185 -0.00940 117 4YY -0.00007 -0.00089 -0.00787 0.00172 0.00679 118 4ZZ -0.00009 -0.00108 0.00159 -0.00138 -0.00773 119 4XY -0.00003 -0.00213 -0.00593 0.00016 -0.00009 120 4XZ 0.00008 -0.01064 -0.01091 0.00114 -0.00434 121 4YZ -0.00006 0.00089 0.00346 -0.00118 -0.00228 122 16 C 1S 0.00000 -0.05638 0.04369 -0.03257 -0.11998 123 2S 0.00002 0.10539 -0.08736 0.06492 0.24085 124 2PX 0.00010 -0.05780 0.05827 0.02172 -0.01749 125 2PY -0.00004 0.00887 0.04389 0.01703 0.06510 126 2PZ -0.00004 0.04228 -0.04279 0.00301 -0.01067 127 3S 0.00079 0.03627 0.01262 0.04237 0.17436 128 3PX -0.00206 0.00345 -0.01782 0.00482 0.00342 129 3PY 0.00038 0.00020 0.01932 0.00200 0.00946 130 3PZ 0.00157 -0.00402 0.02697 -0.00040 -0.00459 131 4XX 0.00007 0.00366 -0.00623 -0.00185 -0.00941 132 4YY 0.00007 -0.00088 0.00786 0.00172 0.00679 133 4ZZ 0.00009 -0.00108 -0.00158 -0.00137 -0.00772 134 4XY -0.00003 0.00214 -0.00594 -0.00016 0.00009 135 4XZ -0.00008 -0.01064 0.01091 0.00114 -0.00434 136 4YZ -0.00006 -0.00089 0.00347 0.00118 0.00229 137 17 C 1S 0.00000 -0.08050 -0.00001 0.02323 0.11251 138 2S 0.00000 0.15611 0.00001 -0.04844 -0.23460 139 2PX 0.00000 0.06240 -0.00001 -0.00427 0.00530 140 2PY -0.00003 0.00002 0.11948 0.00000 0.00000 141 2PZ 0.00000 -0.05123 0.00004 0.00825 -0.00692 142 3S 0.00000 0.03112 0.00001 -0.02839 -0.17372 143 3PX 0.00000 -0.00955 0.00000 0.00529 0.00683 144 3PY 0.00008 -0.00001 0.00752 0.00000 0.00000 145 3PZ 0.00000 0.01047 0.00001 -0.00040 -0.00798 146 4XX 0.00000 0.00017 0.00000 0.00117 0.00444 147 4YY 0.00000 0.00686 0.00001 -0.00156 -0.00232 148 4ZZ 0.00000 -0.00290 -0.00001 0.00066 0.00313 149 4XY 0.00001 0.00000 0.01777 0.00000 0.00000 150 4XZ 0.00000 -0.00824 0.00001 0.00027 -0.00417 151 4YZ 0.00001 0.00000 -0.01491 0.00000 0.00000 152 18 H 1S 0.00029 0.01383 -0.01630 0.01893 0.06702 153 2S 0.00044 -0.00291 0.00852 0.00229 0.01229 154 19 H 1S 0.00000 0.02612 0.00000 -0.01072 -0.07572 155 2S 0.00000 -0.00121 0.00000 0.00166 -0.01750 156 20 H 1S -0.00029 0.01383 0.01630 0.01894 0.06703 157 2S -0.00044 -0.00291 -0.00852 0.00230 0.01229 158 21 O 1S -0.00007 -0.13158 -0.15242 0.01287 0.01406 159 2S -0.00031 0.28406 0.33376 -0.02906 -0.03273 160 2PX -0.00001 0.01984 0.02767 0.02474 0.11596 161 2PY 0.00000 -0.08317 -0.05808 0.01107 0.03213 162 2PZ 0.00003 -0.01136 -0.01738 -0.01197 -0.09704 163 3S 0.00199 0.29419 0.36337 -0.03430 -0.03846 164 3PX 0.00050 0.00847 0.02301 0.01116 0.05258 165 3PY -0.00025 -0.05299 -0.03745 0.00641 0.01450 166 3PZ -0.00044 -0.00421 -0.01275 -0.00534 -0.04512 167 4XX -0.00013 -0.00151 0.00005 0.00164 0.00327 168 4YY -0.00019 0.00678 -0.00067 -0.00146 -0.00537 169 4ZZ -0.00016 -0.00501 -0.00427 0.00067 0.00155 170 4XY -0.00004 0.00030 -0.00145 -0.00251 -0.01100 171 4XZ -0.00004 -0.00753 -0.00810 -0.00020 -0.00382 172 4YZ 0.00004 -0.00115 0.00026 0.00148 0.00924 173 22 O 1S 0.00007 -0.13160 0.15241 0.01286 0.01406 174 2S 0.00031 0.28410 -0.33373 -0.02905 -0.03273 175 2PX 0.00001 0.01981 -0.02765 0.02474 0.11597 176 2PY 0.00000 0.08319 -0.05809 -0.01105 -0.03203 177 2PZ -0.00003 -0.01131 0.01735 -0.01197 -0.09706 178 3S -0.00199 0.29423 -0.36335 -0.03429 -0.03845 179 3PX -0.00050 0.00846 -0.02299 0.01117 0.05258 180 3PY -0.00025 0.05300 -0.03746 -0.00640 -0.01445 181 3PZ 0.00044 -0.00418 0.01273 -0.00535 -0.04513 182 4XX 0.00013 -0.00151 -0.00004 0.00164 0.00326 183 4YY 0.00019 0.00678 0.00067 -0.00146 -0.00535 184 4ZZ 0.00016 -0.00501 0.00427 0.00067 0.00154 185 4XY -0.00004 -0.00030 -0.00145 0.00251 0.01101 186 4XZ 0.00004 -0.00753 0.00809 -0.00020 -0.00381 187 4YZ 0.00004 0.00115 0.00026 -0.00148 -0.00925 188 23 H 1S 0.00000 0.02579 0.00000 -0.01291 -0.07330 189 2S 0.00000 0.00165 0.00000 -0.00023 -0.01637 16 17 18 19 20 O O O O O Eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 1 1 C 1S -0.10839 -0.06345 0.01847 0.02292 0.07960 2 2S 0.20946 0.12570 -0.03694 -0.04649 -0.16145 3 2PX -0.00768 -0.04514 -0.01551 0.00981 0.01731 4 2PY -0.05114 0.07644 0.01041 -0.02971 -0.10293 5 2PZ -0.00764 0.03713 -0.00036 0.00907 -0.00305 6 3S 0.15812 0.07117 -0.03576 -0.02985 -0.12913 7 3PX 0.00096 0.00714 -0.00400 -0.00457 -0.00747 8 3PY -0.00445 0.01916 0.00067 -0.00732 -0.03876 9 3PZ -0.00726 -0.00941 -0.00311 0.00899 0.01425 10 4XX -0.00626 0.00053 0.00246 -0.00023 0.00097 11 4YY 0.00474 -0.00629 -0.00129 0.00220 0.00721 12 4ZZ -0.00666 0.00050 0.00023 0.00123 0.00090 13 4XY 0.00115 -0.00396 0.00010 0.00053 0.00046 14 4XZ -0.00510 -0.00718 0.00154 0.00103 0.00644 15 4YZ -0.00169 0.00274 0.00050 0.00133 0.00154 16 2 C 1S -0.10845 0.06335 0.01845 -0.02294 -0.07960 17 2S 0.20958 -0.12550 -0.03690 0.04652 0.16145 18 2PX -0.00775 0.04509 -0.01551 -0.00979 -0.01725 19 2PY 0.05107 0.07656 -0.01044 -0.02968 -0.10294 20 2PZ -0.00754 -0.03704 -0.00037 -0.00911 0.00291 21 3S 0.15818 -0.07103 -0.03573 0.02987 0.12913 22 3PX 0.00097 -0.00715 -0.00400 0.00458 0.00749 23 3PY 0.00444 0.01915 -0.00067 -0.00730 -0.03874 24 3PZ -0.00727 0.00943 -0.00311 -0.00900 -0.01430 25 4XX -0.00626 -0.00053 0.00246 0.00023 -0.00097 26 4YY 0.00473 0.00629 -0.00129 -0.00220 -0.00722 27 4ZZ -0.00666 -0.00050 0.00022 -0.00123 -0.00089 28 4XY -0.00114 -0.00397 -0.00010 0.00053 0.00048 29 4XZ -0.00511 0.00717 0.00154 -0.00103 -0.00644 30 4YZ 0.00170 0.00276 -0.00051 0.00133 0.00152 31 3 C 1S -0.01004 0.12479 0.00022 0.00397 -0.02245 32 2S 0.01904 -0.24120 -0.00206 -0.00997 0.04714 33 2PX 0.06177 -0.02293 -0.01765 0.01347 0.09996 34 2PY 0.01236 -0.00563 0.00234 -0.00331 0.00842 35 2PZ -0.08876 -0.00489 -0.00815 -0.08420 -0.12190 36 3S 0.01754 -0.21196 0.00889 0.00254 0.04072 37 3PX 0.00958 -0.00304 -0.00013 0.00268 0.02522 38 3PY 0.00545 -0.00213 0.00645 0.00283 -0.00160 39 3PZ -0.01479 0.00452 -0.00424 -0.03097 -0.02915 40 4XX 0.00197 0.00649 -0.00089 0.00321 0.00179 41 4YY 0.00046 0.00091 0.00012 -0.00001 0.00051 42 4ZZ -0.00513 0.00124 0.00018 -0.00349 -0.00581 43 4XY 0.00528 -0.00371 -0.00190 0.00116 0.00390 44 4XZ -0.00204 0.00603 0.00146 0.00207 -0.00365 45 4YZ -0.00733 -0.00117 -0.00081 -0.00306 -0.00469 46 4 C 1S 0.10654 0.06482 0.00533 0.06160 0.07787 47 2S -0.20474 -0.12578 -0.00938 -0.12343 -0.15830 48 2PX 0.00996 -0.01512 -0.00846 -0.00238 0.01350 49 2PY -0.03919 0.06366 0.00061 0.06301 0.08064 50 2PZ -0.01567 0.04386 -0.00529 -0.00708 -0.01417 51 3S -0.18046 -0.10381 -0.01188 -0.11975 -0.15199 52 3PX 0.00629 -0.00645 -0.00449 0.00355 0.00946 53 3PY -0.00560 0.01883 0.00048 0.01726 0.03456 54 3PZ -0.00587 0.00282 0.00123 -0.00607 -0.01482 55 4XX 0.00098 -0.00056 0.00007 -0.00276 -0.00387 56 4YY -0.00362 0.00733 0.00001 0.00691 0.00871 57 4ZZ 0.00476 -0.00540 0.00043 -0.00010 0.00033 58 4XY -0.00044 0.00129 -0.00026 0.00012 -0.00129 59 4XZ -0.00197 0.00239 0.00015 -0.00045 -0.00237 60 4YZ 0.00136 -0.00374 -0.00025 0.00131 0.00184 61 5 C 1S 0.10661 -0.06472 0.00532 -0.06160 -0.07787 62 2S -0.20487 0.12559 -0.00936 0.12342 0.15829 63 2PX 0.00992 0.01509 -0.00847 0.00233 -0.01356 64 2PY 0.03915 0.06376 -0.00060 0.06300 0.08062 65 2PZ -0.01559 -0.04380 -0.00529 0.00716 0.01428 66 3S -0.18058 0.10364 -0.01187 0.11974 0.15200 67 3PX 0.00628 0.00644 -0.00449 -0.00357 -0.00949 68 3PY 0.00560 0.01884 -0.00049 0.01725 0.03454 69 3PZ -0.00586 -0.00280 0.00123 0.00609 0.01487 70 4XX 0.00098 0.00056 0.00007 0.00276 0.00388 71 4YY -0.00361 -0.00733 0.00001 -0.00691 -0.00872 72 4ZZ 0.00475 0.00539 0.00043 0.00011 -0.00033 73 4XY 0.00045 0.00130 0.00026 0.00013 -0.00128 74 4XZ -0.00197 -0.00239 0.00016 0.00045 0.00237 75 4YZ -0.00137 -0.00376 0.00025 0.00130 0.00183 76 6 C 1S -0.00992 -0.12480 0.00024 -0.00396 0.02245 77 2S 0.01880 0.24121 -0.00209 0.00995 -0.04715 78 2PX 0.06176 0.02300 -0.01767 -0.01346 -0.09997 79 2PY -0.01221 -0.00563 -0.00235 -0.00343 0.00821 80 2PZ -0.08877 0.00480 -0.00814 0.08420 0.12189 81 3S 0.01733 0.21198 0.00886 -0.00256 -0.04072 82 3PX 0.00957 0.00306 -0.00013 -0.00269 -0.02521 83 3PY -0.00542 -0.00212 -0.00645 0.00278 -0.00164 84 3PZ -0.01479 -0.00453 -0.00424 0.03098 0.02914 85 4XX 0.00199 -0.00649 -0.00089 -0.00321 -0.00179 86 4YY 0.00044 -0.00091 0.00012 0.00002 -0.00050 87 4ZZ -0.00512 -0.00125 0.00018 0.00348 0.00580 88 4XY -0.00527 -0.00371 0.00190 0.00116 0.00390 89 4XZ -0.00205 -0.00604 0.00147 -0.00206 0.00366 90 4YZ 0.00733 -0.00116 0.00081 -0.00307 -0.00470 91 7 H 1S 0.06195 0.03732 -0.01525 -0.02445 -0.08074 92 2S 0.01301 0.00268 -0.00581 -0.00882 -0.02761 93 8 H 1S 0.06199 -0.03726 -0.01524 0.02446 0.08075 94 2S 0.01301 -0.00267 -0.00580 0.00882 0.02761 95 9 H 1S 0.00175 -0.07828 -0.00004 0.00194 0.01151 96 2S 0.00112 -0.01823 -0.00143 0.00371 0.00163 97 10 H 1S -0.06627 -0.03959 0.00001 -0.05575 -0.07744 98 2S -0.01108 -0.00804 -0.00104 -0.02328 -0.02485 99 11 H 1S -0.06631 0.03953 0.00004 0.05576 0.07744 100 2S -0.01108 0.00803 -0.00102 0.02329 0.02485 101 12 H 1S 0.00168 0.07828 -0.00005 -0.00194 -0.01151 102 2S 0.00110 0.01823 -0.00144 -0.00372 -0.00163 103 13 H 1S -0.06333 0.04060 -0.00726 0.05716 0.07089 104 2S -0.01500 0.00577 -0.00293 0.02240 0.02581 105 14 H 1S -0.06328 -0.04066 -0.00727 -0.05717 -0.07089 106 2S -0.01499 -0.00578 -0.00294 -0.02240 -0.02581 107 15 C 1S 0.01746 -0.01771 -0.07098 0.08781 -0.04647 108 2S -0.03511 0.03183 0.14493 -0.18006 0.09455 109 2PX 0.01043 0.01875 0.08178 0.01564 -0.01866 110 2PY 0.00942 0.02199 -0.15164 -0.12186 0.06465 111 2PZ -0.00824 0.00129 -0.07432 0.02494 -0.00333 112 3S -0.02791 0.04789 0.13024 -0.17902 0.10387 113 3PX 0.00188 0.00589 0.02270 -0.00682 -0.00828 114 3PY 0.00061 -0.00305 -0.02756 -0.02450 0.01022 115 3PZ -0.00292 0.00723 -0.01788 0.01056 0.00469 116 4XX 0.00251 -0.00037 -0.01324 0.00266 -0.00280 117 4YY -0.00094 -0.00134 0.00730 0.00484 -0.00264 118 4ZZ -0.00002 -0.00034 -0.00580 0.00086 0.00058 119 4XY 0.00031 0.00169 0.00771 0.00231 -0.00250 120 4XZ 0.00044 0.00095 0.00632 0.00620 -0.00366 121 4YZ 0.00013 -0.00053 -0.00705 0.00513 -0.00148 122 16 C 1S 0.01745 0.01775 -0.07097 -0.08781 0.04648 123 2S -0.03509 -0.03192 0.14492 0.18007 -0.09457 124 2PX 0.01044 -0.01872 0.08176 -0.01561 0.01860 125 2PY -0.00942 0.02197 0.15172 -0.12185 0.06465 126 2PZ -0.00824 -0.00126 -0.07420 -0.02501 0.00340 127 3S -0.02787 -0.04795 0.13022 0.17902 -0.10390 128 3PX 0.00188 -0.00588 0.02270 0.00683 0.00827 129 3PY -0.00061 -0.00305 0.02757 -0.02449 0.01023 130 3PZ -0.00291 -0.00723 -0.01786 -0.01058 -0.00468 131 4XX 0.00251 0.00037 -0.01324 -0.00266 0.00280 132 4YY -0.00094 0.00133 0.00729 -0.00485 0.00264 133 4ZZ -0.00002 0.00034 -0.00580 -0.00085 -0.00058 134 4XY -0.00031 0.00169 -0.00772 0.00232 -0.00250 135 4XZ 0.00044 -0.00095 0.00631 -0.00620 0.00365 136 4YZ -0.00013 -0.00053 0.00706 0.00512 -0.00147 137 17 C 1S -0.02683 -0.00003 -0.12593 0.00000 0.00002 138 2S 0.05680 0.00006 0.26598 -0.00001 -0.00004 139 2PX -0.00666 0.00000 -0.06998 -0.00002 0.00005 140 2PY 0.00001 -0.02598 -0.00004 0.17218 -0.11282 141 2PZ -0.00510 0.00000 0.06006 0.00006 -0.00003 142 3S 0.04464 0.00005 0.25264 0.00000 -0.00003 143 3PX -0.00814 0.00000 -0.02265 0.00000 0.00003 144 3PY 0.00000 -0.00374 -0.00001 0.04738 -0.03005 145 3PZ 0.00227 0.00000 0.02332 0.00002 -0.00001 146 4XX -0.00134 0.00000 0.00086 0.00000 0.00000 147 4YY 0.00051 0.00000 -0.01400 0.00001 0.00000 148 4ZZ -0.00064 0.00000 0.00324 0.00000 0.00000 149 4XY 0.00000 -0.00215 0.00000 0.01231 -0.00732 150 4XZ 0.00066 0.00000 0.00706 0.00001 0.00000 151 4YZ 0.00000 0.00243 0.00000 -0.00975 0.00689 152 18 H 1S -0.00551 -0.02086 0.04665 0.11447 -0.05441 153 2S 0.00014 -0.00905 0.01221 0.04887 -0.02451 154 19 H 1S 0.01388 0.00002 0.11964 0.00001 0.00000 155 2S -0.00390 0.00000 0.03919 0.00000 0.00000 156 20 H 1S -0.00553 0.02083 0.04666 -0.11446 0.05438 157 2S 0.00013 0.00904 0.01221 -0.04887 0.02450 158 21 O 1S -0.00317 0.01146 0.07181 -0.02432 0.01581 159 2S 0.00736 -0.02529 -0.16627 0.05514 -0.03641 160 2PX -0.03191 0.02186 -0.07461 -0.15282 0.10564 161 2PY -0.00944 0.00933 -0.08563 -0.04355 0.02981 162 2PZ 0.01570 -0.00790 0.05869 0.13465 -0.07511 163 3S 0.01061 -0.03706 -0.22640 0.07950 -0.05561 164 3PX -0.01495 0.00781 -0.03110 -0.07051 0.05028 165 3PY -0.00578 0.00593 -0.04601 -0.01974 0.01495 166 3PZ 0.00549 -0.00239 0.02354 0.06592 -0.03248 167 4XX -0.00089 0.00152 0.00042 -0.00498 0.00281 168 4YY 0.00169 -0.00017 0.01012 0.00239 -0.00211 169 4ZZ -0.00041 0.00097 0.00092 -0.00336 0.00165 170 4XY 0.00276 -0.00074 0.00226 0.00616 -0.00415 171 4XZ -0.00003 -0.00001 -0.00083 0.00480 -0.00176 172 4YZ -0.00153 0.00038 -0.00211 -0.00555 0.00308 173 22 O 1S -0.00317 -0.01146 0.07181 0.02432 -0.01582 174 2S 0.00735 0.02528 -0.16626 -0.05514 0.03643 175 2PX -0.03190 -0.02192 -0.07464 0.15285 -0.10561 176 2PY 0.00942 0.00934 0.08557 -0.04342 0.02973 177 2PZ 0.01570 0.00796 0.05877 -0.13471 0.07513 178 3S 0.01059 0.03704 -0.22637 -0.07952 0.05563 179 3PX -0.01495 -0.00784 -0.03111 0.07052 -0.05026 180 3PY 0.00577 0.00594 0.04599 -0.01968 0.01491 181 3PZ 0.00549 0.00241 0.02358 -0.06595 0.03249 182 4XX -0.00089 -0.00152 0.00042 0.00497 -0.00281 183 4YY 0.00169 0.00017 0.01012 -0.00238 0.00211 184 4ZZ -0.00041 -0.00097 0.00092 0.00336 -0.00164 185 4XY -0.00276 -0.00074 -0.00227 0.00616 -0.00415 186 4XZ -0.00003 0.00001 -0.00083 -0.00479 0.00175 187 4YZ 0.00153 0.00038 0.00212 -0.00555 0.00308 188 23 H 1S 0.02051 0.00002 0.11781 0.00000 -0.00003 189 2S 0.00291 0.00001 0.03883 0.00000 -0.00001 21 22 23 24 25 O O O O O Eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47095 1 1 C 1S 0.05777 -0.00579 -0.00594 0.00561 0.06866 2 2S -0.11584 0.01001 0.01308 -0.01092 -0.14101 3 2PX -0.08820 0.03563 0.03376 -0.11957 -0.06729 4 2PY 0.12779 0.00872 0.00491 -0.12161 -0.08179 5 2PZ 0.08060 -0.05547 -0.06809 0.12496 0.06334 6 3S -0.10819 0.02375 0.01902 -0.01969 -0.15357 7 3PX -0.02588 0.00721 0.00866 -0.03775 -0.02539 8 3PY 0.02594 0.00466 0.00354 -0.03422 -0.03611 9 3PZ 0.02630 -0.01627 -0.02268 0.03895 0.02707 10 4XX 0.00660 -0.00037 0.00104 0.00067 0.00257 11 4YY -0.00366 0.00078 0.00126 -0.00220 0.00864 12 4ZZ 0.00338 -0.00009 -0.00100 -0.00282 -0.00196 13 4XY -0.00488 0.00003 0.00048 0.00197 -0.00851 14 4XZ -0.00028 0.00072 0.00019 0.00166 0.00579 15 4YZ 0.00462 -0.00032 -0.00041 -0.00048 0.00857 16 2 C 1S 0.05777 -0.00579 -0.00593 0.00559 -0.06866 17 2S -0.11583 0.01001 0.01306 -0.01089 0.14101 18 2PX -0.08813 0.03563 0.03376 -0.11962 0.06737 19 2PY -0.12795 -0.00863 -0.00478 0.12136 -0.08169 20 2PZ 0.08044 -0.05549 -0.06809 0.12512 -0.06350 21 3S -0.10817 0.02376 0.01898 -0.01965 0.15357 22 3PX -0.02586 0.00722 0.00866 -0.03776 0.02542 23 3PY -0.02599 -0.00463 -0.00350 0.03414 -0.03607 24 3PZ 0.02627 -0.01628 -0.02269 0.03899 -0.02714 25 4XX 0.00659 -0.00037 0.00104 0.00067 -0.00256 26 4YY -0.00365 0.00078 0.00126 -0.00221 -0.00866 27 4ZZ 0.00337 -0.00009 -0.00099 -0.00282 0.00198 28 4XY 0.00488 -0.00003 -0.00048 -0.00197 -0.00850 29 4XZ -0.00027 0.00072 0.00019 0.00166 -0.00581 30 4YZ -0.00464 0.00032 0.00041 0.00049 0.00855 31 3 C 1S -0.10044 0.01559 0.00858 0.01137 0.06067 32 2S 0.20279 -0.03237 -0.01624 -0.02678 -0.12513 33 2PX -0.01258 -0.01486 -0.05205 0.00979 0.07968 34 2PY -0.07702 -0.04611 -0.04687 0.19471 0.12109 35 2PZ -0.00587 -0.01742 -0.02618 0.00110 -0.00925 36 3S 0.19308 -0.03434 -0.02153 -0.02377 -0.14777 37 3PX -0.01068 -0.01158 -0.01838 -0.00796 0.03125 38 3PY -0.03296 -0.02219 -0.02182 0.08412 0.04745 39 3PZ -0.00732 -0.00759 -0.00783 0.00762 0.00614 40 4XX -0.00762 0.00147 0.00369 0.00044 0.00840 41 4YY 0.00386 -0.00072 0.00074 -0.00234 -0.01124 42 4ZZ -0.00804 0.00312 0.00023 -0.00120 0.00978 43 4XY 0.00102 0.00026 -0.00209 0.00110 -0.00079 44 4XZ 0.00064 0.00172 -0.00080 0.00175 -0.00523 45 4YZ 0.00141 0.00018 -0.00131 -0.00126 -0.00179 46 4 C 1S 0.04253 -0.01093 0.00713 0.00495 -0.04759 47 2S -0.08539 0.02339 -0.01591 -0.00825 0.09547 48 2PX 0.02100 -0.01137 -0.11055 0.01839 -0.00289 49 2PY -0.08209 -0.00280 -0.02276 0.08610 -0.03688 50 2PZ -0.10024 0.06086 0.00879 -0.09222 0.10063 51 3S -0.08344 0.02133 -0.01805 -0.03037 0.12912 52 3PX 0.00888 0.00202 -0.04727 0.00936 -0.00629 53 3PY -0.02524 -0.00230 -0.00269 0.03833 -0.00888 54 3PZ -0.03446 0.02302 -0.00576 -0.03541 0.04442 55 4XX -0.00222 0.00181 0.00382 -0.00453 0.00649 56 4YY -0.00235 0.00128 -0.00084 -0.00068 -0.00796 57 4ZZ 0.00776 -0.00193 -0.00221 0.00158 -0.00280 58 4XY -0.00141 0.00023 0.00061 0.00113 0.00072 59 4XZ -0.00352 0.00153 -0.00045 -0.00308 0.00260 60 4YZ 0.00491 0.00033 0.00103 -0.00361 -0.00969 61 5 C 1S 0.04252 -0.01094 0.00714 0.00495 0.04759 62 2S -0.08538 0.02344 -0.01594 -0.00825 -0.09547 63 2PX 0.02096 -0.01136 -0.11061 0.01844 0.00294 64 2PY 0.08223 0.00274 0.02265 -0.08598 -0.03672 65 2PZ -0.10015 0.06089 0.00883 -0.09234 -0.10065 66 3S -0.08344 0.02136 -0.01806 -0.03038 -0.12910 67 3PX 0.00887 0.00203 -0.04729 0.00938 0.00630 68 3PY 0.02529 0.00229 0.00264 -0.03828 -0.00881 69 3PZ -0.03442 0.02304 -0.00578 -0.03546 -0.04442 70 4XX -0.00222 0.00181 0.00382 -0.00452 -0.00649 71 4YY -0.00233 0.00127 -0.00083 -0.00069 0.00798 72 4ZZ 0.00775 -0.00193 -0.00222 0.00159 0.00278 73 4XY 0.00142 -0.00023 -0.00061 -0.00113 0.00071 74 4XZ -0.00352 0.00153 -0.00045 -0.00308 -0.00259 75 4YZ -0.00492 -0.00033 -0.00103 0.00361 -0.00968 76 6 C 1S -0.10044 0.01559 0.00859 0.01136 -0.06067 77 2S 0.20280 -0.03237 -0.01625 -0.02676 0.12513 78 2PX -0.01262 -0.01487 -0.05207 0.00987 -0.07975 79 2PY 0.07702 0.04612 0.04687 -0.19469 0.12108 80 2PZ -0.00575 -0.01734 -0.02617 0.00084 0.00941 81 3S 0.19309 -0.03434 -0.02158 -0.02375 0.14776 82 3PX -0.01070 -0.01159 -0.01839 -0.00793 -0.03127 83 3PY 0.03296 0.02218 0.02183 -0.08413 0.04746 84 3PZ -0.00727 -0.00756 -0.00782 0.00751 -0.00607 85 4XX -0.00762 0.00146 0.00369 0.00044 -0.00840 86 4YY 0.00386 -0.00072 0.00074 -0.00234 0.01124 87 4ZZ -0.00804 0.00312 0.00023 -0.00120 -0.00978 88 4XY -0.00102 -0.00026 0.00209 -0.00110 -0.00081 89 4XZ 0.00064 0.00172 -0.00079 0.00175 0.00523 90 4YZ -0.00139 -0.00019 0.00131 0.00126 -0.00175 91 7 H 1S -0.06384 0.03490 0.03922 -0.11521 -0.13644 92 2S -0.02654 0.02239 0.02498 -0.08182 -0.08570 93 8 H 1S -0.06383 0.03490 0.03920 -0.11519 0.13648 94 2S -0.02654 0.02239 0.02496 -0.08180 0.08572 95 9 H 1S 0.11653 0.01260 0.02175 -0.11119 -0.13424 96 2S 0.04981 0.01108 0.01473 -0.06459 -0.08427 97 10 H 1S -0.04008 0.02251 0.06302 -0.03817 0.06612 98 2S -0.01543 0.02012 0.05455 -0.01538 0.03473 99 11 H 1S -0.04008 0.02252 0.06305 -0.03817 -0.06612 100 2S -0.01544 0.02012 0.05459 -0.01538 -0.03473 101 12 H 1S 0.11653 0.01260 0.02174 -0.11117 0.13425 102 2S 0.04981 0.01108 0.01472 -0.06457 0.08428 103 13 H 1S -0.04533 0.02698 -0.03563 -0.04741 -0.08684 104 2S -0.02102 0.01430 -0.01686 -0.03211 -0.05388 105 14 H 1S -0.04534 0.02694 -0.03560 -0.04740 0.08686 106 2S -0.02102 0.01429 -0.01685 -0.03210 0.05390 107 15 C 1S 0.01294 -0.01131 -0.00254 0.00040 0.00052 108 2S -0.02965 0.02329 0.00427 -0.00136 -0.00348 109 2PX 0.03288 0.04702 0.05287 0.05233 0.05583 110 2PY 0.06498 0.20840 0.03728 0.07080 0.00320 111 2PZ 0.00878 -0.14847 0.06089 -0.00721 -0.02277 112 3S -0.01330 0.04137 0.01194 0.00771 0.00199 113 3PX 0.00910 0.00981 0.02866 0.02081 0.01927 114 3PY 0.01985 0.06539 0.01349 0.02152 0.00889 115 3PZ 0.00793 -0.05088 0.03003 -0.00157 0.00153 116 4XX 0.00201 -0.00186 -0.00641 -0.00145 -0.00224 117 4YY -0.00119 0.00216 0.00006 -0.00027 0.00176 118 4ZZ 0.00208 0.00274 0.00668 0.00316 0.00097 119 4XY -0.00068 -0.00498 -0.00234 -0.00558 0.00606 120 4XZ 0.00182 0.00160 -0.00135 0.00177 0.00417 121 4YZ 0.00098 0.00036 0.00040 -0.00025 -0.00247 122 16 C 1S 0.01293 -0.01131 -0.00254 0.00040 -0.00053 123 2S -0.02964 0.02328 0.00426 -0.00138 0.00350 124 2PX 0.03289 0.04708 0.05289 0.05234 -0.05582 125 2PY -0.06499 -0.20828 -0.03732 -0.07079 0.00317 126 2PZ 0.00869 -0.14864 0.06085 -0.00725 0.02284 127 3S -0.01330 0.04137 0.01189 0.00771 -0.00196 128 3PX 0.00911 0.00983 0.02867 0.02081 -0.01926 129 3PY -0.01986 -0.06534 -0.01353 -0.02151 0.00888 130 3PZ 0.00790 -0.05092 0.03000 -0.00158 -0.00150 131 4XX 0.00201 -0.00186 -0.00641 -0.00145 0.00223 132 4YY -0.00119 0.00217 0.00006 -0.00027 -0.00175 133 4ZZ 0.00207 0.00274 0.00668 0.00316 -0.00097 134 4XY 0.00067 0.00497 0.00234 0.00558 0.00606 135 4XZ 0.00182 0.00161 -0.00135 0.00178 -0.00416 136 4YZ -0.00098 -0.00037 -0.00041 0.00024 -0.00248 137 17 C 1S -0.00412 -0.01446 -0.00170 0.00102 -0.00001 138 2S 0.01025 0.03235 0.00152 -0.00266 0.00002 139 2PX -0.01817 -0.19703 0.16159 -0.02036 -0.00007 140 2PY -0.00001 -0.00007 -0.00006 -0.00003 0.07638 141 2PZ 0.01337 0.06163 0.29231 0.11443 0.00005 142 3S 0.01062 0.04614 0.01171 0.00611 0.00002 143 3PX -0.00930 -0.07372 0.07514 -0.00516 -0.00003 144 3PY 0.00000 -0.00002 -0.00002 -0.00001 0.03033 145 3PZ 0.00681 0.01505 0.11752 0.04975 0.00002 146 4XX -0.00072 -0.00218 -0.00519 -0.00282 0.00000 147 4YY 0.00082 -0.00330 -0.00295 0.00015 0.00000 148 4ZZ -0.00070 0.00217 0.00725 0.00198 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00343 150 4XZ 0.00230 0.01383 0.00292 0.00588 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00250 152 18 H 1S 0.01082 0.13596 0.00213 0.02902 -0.02160 153 2S 0.00770 0.08377 0.00492 0.01456 -0.01650 154 19 H 1S 0.00598 0.03498 0.16512 0.05585 0.00001 155 2S -0.00201 0.02821 0.10301 0.03190 0.00000 156 20 H 1S 0.01079 0.13596 0.00212 0.02903 0.02158 157 2S 0.00768 0.08376 0.00492 0.01457 0.01648 158 21 O 1S -0.00800 -0.02287 -0.00112 -0.01701 0.00318 159 2S 0.02013 0.05215 0.00201 0.03816 -0.00616 160 2PX -0.00315 -0.03826 0.13219 0.02269 -0.06701 161 2PY 0.03234 0.17753 0.04778 0.09698 -0.01076 162 2PZ 0.01454 -0.05134 0.13451 0.03406 0.06728 163 3S 0.02132 0.07579 0.00336 0.06357 -0.01883 164 3PX -0.00555 -0.02676 0.07503 0.01035 -0.03649 165 3PY 0.01900 0.10539 0.02874 0.05781 -0.00345 166 3PZ 0.00941 -0.02515 0.07974 0.02029 0.03578 167 4XX 0.00211 0.00613 0.00223 0.00317 0.00071 168 4YY -0.00197 -0.01500 -0.00440 -0.00825 0.00140 169 4ZZ 0.00091 0.00754 0.00193 0.00243 0.00013 170 4XY 0.00246 0.01009 -0.00758 0.00102 0.00305 171 4XZ 0.00007 -0.00437 0.00023 -0.00147 0.00052 172 4YZ -0.00221 -0.00181 -0.01077 -0.00478 -0.00270 173 22 O 1S -0.00801 -0.02287 -0.00112 -0.01701 -0.00318 174 2S 0.02014 0.05216 0.00202 0.03816 0.00614 175 2PX -0.00315 -0.03826 0.13223 0.02274 0.06706 176 2PY -0.03235 -0.17751 -0.04785 -0.09701 -0.01074 177 2PZ 0.01450 -0.05144 0.13447 0.03400 -0.06730 178 3S 0.02134 0.07579 0.00339 0.06357 0.01880 179 3PX -0.00555 -0.02676 0.07505 0.01038 0.03652 180 3PY -0.01901 -0.10539 -0.02878 -0.05783 -0.00344 181 3PZ 0.00938 -0.02521 0.07971 0.02026 -0.03579 182 4XX 0.00211 0.00613 0.00223 0.00317 -0.00071 183 4YY -0.00197 -0.01501 -0.00441 -0.00825 -0.00140 184 4ZZ 0.00091 0.00755 0.00194 0.00244 -0.00014 185 4XY -0.00246 -0.01009 0.00759 -0.00102 0.00305 186 4XZ 0.00006 -0.00438 0.00023 -0.00147 -0.00052 187 4YZ 0.00221 0.00179 0.01077 0.00477 -0.00270 188 23 H 1S 0.00937 0.09675 -0.12052 -0.00902 0.00004 189 2S 0.00390 0.05973 -0.06860 -0.00106 0.00003 26 27 28 29 30 O O O O O Eigenvalues -- -0.44316 -0.44294 -0.43500 -0.40647 -0.39956 1 1 C 1S 0.00133 -0.00623 0.00355 0.00558 0.00395 2 2S -0.00446 0.00997 -0.00968 -0.01249 -0.01196 3 2PX -0.02259 0.00934 -0.05316 0.15110 0.13041 4 2PY 0.06924 0.00512 0.01515 -0.18273 0.01886 5 2PZ 0.06510 -0.03269 -0.01816 -0.07821 -0.16159 6 3S 0.00600 0.02646 -0.00147 -0.01472 -0.01996 7 3PX -0.00784 -0.00394 -0.02731 0.05874 0.01897 8 3PY 0.02202 -0.00815 0.00631 -0.06693 0.03739 9 3PZ 0.02935 -0.01161 -0.01264 -0.02602 -0.03715 10 4XX -0.00115 0.00060 0.00277 -0.00384 -0.00134 11 4YY -0.00110 -0.00168 -0.00108 0.00236 0.00748 12 4ZZ 0.00206 -0.00061 -0.00214 0.00279 -0.00141 13 4XY -0.00170 0.00152 0.00064 0.00141 0.00774 14 4XZ -0.00012 0.00049 0.00132 0.00123 0.00134 15 4YZ 0.00058 -0.00325 0.00080 -0.00117 -0.01107 16 2 C 1S 0.00127 0.00624 0.00354 0.00558 -0.00395 17 2S -0.00436 -0.01002 -0.00964 -0.01249 0.01197 18 2PX -0.02248 -0.00957 -0.05310 0.15095 -0.13043 19 2PY -0.06937 0.00436 -0.01518 0.18292 0.01856 20 2PZ 0.06473 0.03333 -0.01823 -0.07793 0.16168 21 3S 0.00623 -0.02640 -0.00143 -0.01471 0.01996 22 3PX -0.00785 0.00386 -0.02729 0.05870 -0.01899 23 3PY -0.02198 -0.00840 -0.00633 0.06701 0.03733 24 3PZ 0.02921 0.01188 -0.01266 -0.02593 0.03722 25 4XX -0.00115 -0.00061 0.00277 -0.00383 0.00133 26 4YY -0.00111 0.00168 -0.00108 0.00236 -0.00745 27 4ZZ 0.00205 0.00062 -0.00215 0.00279 0.00138 28 4XY 0.00168 0.00153 -0.00064 -0.00142 0.00775 29 4XZ -0.00012 -0.00049 0.00132 0.00123 -0.00133 30 4YZ -0.00056 -0.00325 -0.00079 0.00116 -0.01109 31 3 C 1S 0.00126 -0.02362 0.00216 0.00058 -0.02879 32 2S 0.00030 0.05029 -0.00589 -0.00134 0.06686 33 2PX 0.11421 0.01656 -0.01742 -0.12453 0.10472 34 2PY -0.00948 -0.02311 0.00585 -0.02330 0.25097 35 2PZ -0.02848 0.02623 -0.06188 0.23324 0.02896 36 3S -0.01856 0.05996 -0.00555 0.00548 0.09675 37 3PX 0.04366 0.00367 -0.01280 -0.03763 0.04689 38 3PY -0.02190 -0.00572 0.00261 -0.00142 0.07412 39 3PZ -0.00440 0.02479 -0.02408 0.08414 0.00991 40 4XX -0.00041 -0.00145 -0.00085 -0.00452 0.00004 41 4YY -0.00189 0.00307 0.00033 0.00208 -0.01130 42 4ZZ 0.00188 -0.00496 0.00088 0.00367 0.00286 43 4XY 0.00392 0.00081 -0.00137 -0.00134 0.00222 44 4XZ 0.00402 -0.00155 -0.00059 0.00424 0.00024 45 4YZ -0.00046 0.00098 -0.00216 0.00482 -0.00104 46 4 C 1S 0.00452 0.01533 -0.00366 -0.00176 -0.00811 47 2S -0.00977 -0.03272 0.00816 0.00572 0.01554 48 2PX 0.21503 0.01949 -0.08704 0.11628 0.12052 49 2PY -0.00504 0.01303 0.03027 -0.13138 0.01385 50 2PZ 0.12424 -0.04786 0.02084 -0.16212 -0.08078 51 3S -0.01748 -0.04456 0.00700 0.00529 0.05026 52 3PX 0.10087 -0.00308 -0.03796 0.05322 0.05855 53 3PY 0.00463 0.01058 0.01201 -0.06084 0.03108 54 3PZ 0.04640 -0.02203 0.00906 -0.07295 -0.02692 55 4XX -0.00017 -0.00259 0.00136 -0.00505 -0.00357 56 4YY -0.00074 0.00218 0.00104 -0.00190 -0.00494 57 4ZZ 0.00294 0.00076 -0.00196 0.00497 0.00674 58 4XY -0.00236 -0.00144 0.00096 -0.00076 -0.00736 59 4XZ 0.00783 -0.00129 -0.00197 0.00161 -0.00212 60 4YZ -0.00037 0.00381 -0.00057 0.00227 0.00152 61 5 C 1S 0.00467 -0.01529 -0.00366 -0.00177 0.00810 62 2S -0.01009 0.03262 0.00817 0.00573 -0.01553 63 2PX 0.21517 -0.01750 -0.08697 0.11618 -0.12071 64 2PY 0.00491 0.01302 -0.03035 0.13167 0.01363 65 2PZ 0.12381 0.04904 0.02079 -0.16192 0.08076 66 3S -0.01792 0.04440 0.00701 0.00529 -0.05023 67 3PX 0.10083 0.00400 -0.03793 0.05319 -0.05865 68 3PY -0.00471 0.01052 -0.01204 0.06098 0.03100 69 3PZ 0.04618 0.02247 0.00905 -0.07286 0.02695 70 4XX -0.00020 0.00259 0.00136 -0.00505 0.00359 71 4YY -0.00071 -0.00219 0.00103 -0.00189 0.00493 72 4ZZ 0.00294 -0.00072 -0.00195 0.00497 -0.00674 73 4XY 0.00236 -0.00142 -0.00095 0.00076 -0.00736 74 4XZ 0.00782 0.00136 -0.00197 0.00161 0.00211 75 4YZ 0.00034 0.00381 0.00057 -0.00227 0.00154 76 6 C 1S 0.00105 0.02362 0.00214 0.00060 0.02878 77 2S 0.00076 -0.05026 -0.00585 -0.00137 -0.06685 78 2PX 0.11434 -0.01543 -0.01739 -0.12459 -0.10484 79 2PY 0.00986 -0.02298 -0.00584 0.02299 0.25093 80 2PZ -0.02822 -0.02654 -0.06188 0.23326 -0.02868 81 3S -0.01805 -0.06013 -0.00550 0.00544 -0.09672 82 3PX 0.04368 -0.00323 -0.01279 -0.03765 -0.04692 83 3PY 0.02201 -0.00548 -0.00260 0.00131 0.07410 84 3PZ -0.00414 -0.02484 -0.02408 0.08413 -0.00985 85 4XX -0.00042 0.00144 -0.00085 -0.00453 -0.00004 86 4YY -0.00186 -0.00309 0.00032 0.00210 0.01130 87 4ZZ 0.00184 0.00498 0.00089 0.00366 -0.00287 88 4XY -0.00393 0.00078 0.00137 0.00133 0.00222 89 4XZ 0.00400 0.00159 -0.00059 0.00425 -0.00024 90 4YZ 0.00045 0.00097 0.00216 -0.00482 -0.00101 91 7 H 1S -0.01396 0.02428 -0.01006 0.02123 0.11818 92 2S -0.00907 0.02244 -0.00754 0.02053 0.11369 93 8 H 1S -0.01375 -0.02441 -0.01000 0.02120 -0.11820 94 2S -0.00888 -0.02252 -0.00749 0.02050 -0.11370 95 9 H 1S -0.00403 0.03349 -0.00104 0.01417 -0.13789 96 2S -0.00837 0.02234 -0.00154 0.01505 -0.13995 97 10 H 1S -0.08808 -0.03497 0.04332 -0.06238 -0.07965 98 2S -0.04940 -0.02773 0.03356 -0.04782 -0.07167 99 11 H 1S -0.08839 0.03415 0.04328 -0.06236 0.07973 100 2S -0.04961 0.02727 0.03352 -0.04781 0.07173 101 12 H 1S -0.00368 -0.03352 -0.00106 0.01420 0.13788 102 2S -0.00813 -0.02241 -0.00157 0.01509 0.13993 103 13 H 1S 0.12809 0.03016 -0.02751 0.00667 -0.01897 104 2S 0.10092 0.01537 -0.02213 0.00440 -0.01052 105 14 H 1S 0.12839 -0.02896 -0.02753 0.00665 0.01888 106 2S 0.10107 -0.01442 -0.02214 0.00439 0.01043 107 15 C 1S -0.00589 -0.03939 0.00832 -0.00532 0.00943 108 2S 0.01457 0.07831 -0.02248 0.01024 -0.01459 109 2PX -0.00520 0.13639 0.15814 0.04212 0.00848 110 2PY 0.00878 0.07110 -0.02749 -0.01876 -0.00416 111 2PZ -0.07961 -0.19395 -0.14104 -0.06030 0.02213 112 3S 0.00425 0.13028 -0.01885 0.01868 -0.06720 113 3PX -0.00174 0.04033 0.05952 0.00975 0.00013 114 3PY 0.00118 -0.00028 -0.01210 -0.00249 0.02439 115 3PZ -0.03555 -0.05372 -0.05114 -0.02259 0.01336 116 4XX -0.00322 -0.01065 -0.00345 -0.00602 -0.00226 117 4YY 0.00143 0.00378 0.00226 0.00232 0.00241 118 4ZZ 0.00110 0.00179 0.00325 0.00236 0.00173 119 4XY 0.00253 0.01425 0.00454 0.00074 0.00112 120 4XZ -0.00278 0.00644 0.00581 0.00248 -0.00030 121 4YZ -0.00111 -0.02155 -0.00484 -0.00061 0.00368 122 16 C 1S -0.00627 0.03933 0.00835 -0.00531 -0.00941 123 2S 0.01531 -0.07817 -0.02253 0.01022 0.01456 124 2PX -0.00396 -0.13655 0.15803 0.04208 -0.00852 125 2PY -0.00937 0.07083 0.02768 0.01884 -0.00431 126 2PZ -0.08139 0.19337 -0.14089 -0.06022 -0.02225 127 3S 0.00547 -0.13022 -0.01894 0.01862 0.06716 128 3PX -0.00138 -0.04037 0.05948 0.00975 -0.00016 129 3PY -0.00114 -0.00035 0.01215 0.00248 0.02436 130 3PZ -0.03606 0.05342 -0.05108 -0.02258 -0.01340 131 4XX -0.00332 0.01062 -0.00344 -0.00601 0.00227 132 4YY 0.00146 -0.00374 0.00225 0.00232 -0.00242 133 4ZZ 0.00111 -0.00181 0.00325 0.00236 -0.00172 134 4XY -0.00266 0.01424 -0.00454 -0.00074 0.00112 135 4XZ -0.00273 -0.00645 0.00580 0.00248 0.00030 136 4YZ 0.00131 -0.02155 0.00483 0.00061 0.00368 137 17 C 1S -0.00234 -0.00002 0.02916 0.00248 0.00000 138 2S 0.00769 0.00005 -0.06149 -0.00452 0.00001 139 2PX 0.19392 0.00077 0.21810 0.06918 0.00008 140 2PY -0.00096 0.20502 0.00019 0.00004 -0.02050 141 2PZ 0.14788 0.00081 -0.19166 0.00805 -0.00009 142 3S 0.00546 0.00005 -0.07672 0.00019 0.00001 143 3PX 0.06271 0.00024 0.08781 0.01843 0.00004 144 3PY -0.00046 0.09710 0.00008 0.00002 -0.00146 145 3PZ 0.06410 0.00035 -0.07668 0.01185 -0.00005 146 4XX -0.01190 -0.00005 -0.01436 -0.00650 0.00000 147 4YY 0.00490 0.00002 0.03281 0.00882 0.00000 148 4ZZ 0.00636 0.00003 -0.01648 -0.00244 0.00000 149 4XY -0.00003 0.00649 0.00000 0.00000 0.00070 150 4XZ -0.00455 -0.00001 -0.00711 -0.00081 0.00000 151 4YZ 0.00004 -0.00821 0.00001 0.00000 0.00490 152 18 H 1S 0.04424 -0.18071 0.06452 0.02778 0.01486 153 2S 0.03315 -0.14391 0.05514 0.01823 0.00370 154 19 H 1S 0.09202 0.00047 -0.13283 -0.00312 -0.00003 155 2S 0.05369 0.00028 -0.09193 -0.01988 -0.00001 156 20 H 1S 0.04258 0.18105 0.06464 0.02785 -0.01477 157 2S 0.03182 0.14416 0.05523 0.01830 -0.00362 158 21 O 1S -0.00441 0.01644 -0.02447 -0.00766 -0.00129 159 2S 0.01007 -0.03634 0.05357 0.01537 0.00043 160 2PX -0.00084 -0.21723 -0.21745 -0.05712 0.04264 161 2PY -0.02196 -0.03285 -0.02852 0.01743 0.03466 162 2PZ 0.06039 0.12266 0.16111 0.06549 0.05203 163 3S 0.02305 -0.08283 0.10845 0.03560 0.00949 164 3PX 0.00141 -0.11708 -0.11981 -0.03169 0.03048 165 3PY -0.01719 -0.01003 -0.01034 0.01267 0.02092 166 3PZ 0.03238 0.06013 0.08940 0.04126 0.03668 167 4XX -0.00501 0.00004 -0.00672 -0.00200 0.00062 168 4YY 0.00239 0.00221 0.00247 -0.00123 -0.00220 169 4ZZ 0.00234 0.00445 -0.00308 -0.00037 -0.00130 170 4XY -0.00171 0.00906 0.00852 0.00233 -0.00110 171 4XZ -0.00183 -0.00158 0.00474 0.00053 0.00143 172 4YZ -0.00471 -0.00521 -0.00619 -0.00322 -0.00198 173 22 O 1S -0.00426 -0.01646 -0.02448 -0.00767 0.00131 174 2S 0.00974 0.03640 0.05360 0.01539 -0.00048 175 2PX -0.00285 0.21736 -0.21725 -0.05707 -0.04273 176 2PY 0.02225 -0.03254 0.02829 -0.01750 0.03486 177 2PZ 0.06150 -0.12228 0.16110 0.06543 -0.05207 178 3S 0.02231 0.08297 0.10851 0.03565 -0.00962 179 3PX 0.00033 0.11716 -0.11970 -0.03167 -0.03052 180 3PY 0.01728 -0.00982 0.01021 -0.01270 0.02103 181 3PZ 0.03291 -0.05992 0.08940 0.04122 -0.03672 182 4XX -0.00501 -0.00009 -0.00671 -0.00200 -0.00062 183 4YY 0.00240 -0.00219 0.00245 -0.00124 0.00222 184 4ZZ 0.00238 -0.00443 -0.00307 -0.00037 0.00130 185 4XY 0.00163 0.00908 -0.00852 -0.00233 -0.00111 186 4XZ -0.00185 0.00157 0.00474 0.00052 -0.00143 187 4YZ 0.00475 -0.00517 0.00619 0.00322 -0.00199 188 23 H 1S -0.13333 -0.00056 -0.12816 -0.04843 -0.00003 189 2S -0.10783 -0.00046 -0.09154 -0.04207 -0.00002 31 32 33 34 35 O O O O O Eigenvalues -- -0.38838 -0.38587 -0.37217 -0.35578 -0.34716 1 1 C 1S -0.00250 0.02007 -0.01223 -0.00644 -0.00409 2 2S 0.00741 -0.04629 0.02432 0.01320 0.00477 3 2PX 0.01446 0.08403 -0.05076 0.05039 -0.02730 4 2PY -0.02493 0.23861 -0.00018 0.08552 0.00094 5 2PZ 0.02387 -0.09516 0.00983 0.10298 0.02504 6 3S -0.01275 -0.06436 0.08277 0.01978 0.04660 7 3PX 0.01183 0.03055 -0.03250 0.02969 -0.02512 8 3PY -0.01583 0.07014 -0.01165 0.03438 0.00044 9 3PZ 0.01149 -0.03065 0.01650 0.05313 0.02056 10 4XX -0.00201 0.00480 0.00353 -0.00353 0.00028 11 4YY 0.00064 -0.00631 -0.00527 -0.00089 -0.00150 12 4ZZ 0.00085 0.00891 -0.00095 0.00337 -0.00086 13 4XY -0.00062 0.00128 -0.00182 -0.00193 -0.00171 14 4XZ -0.00026 -0.00686 -0.00212 -0.00308 -0.00052 15 4YZ -0.00075 -0.00277 -0.00084 -0.00121 0.00183 16 2 C 1S -0.00249 0.02007 0.01224 -0.00642 0.00409 17 2S 0.00741 -0.04628 -0.02436 0.01317 -0.00476 18 2PX 0.01461 0.08412 0.05072 0.05052 0.02728 19 2PY 0.02489 -0.23844 -0.00016 -0.08563 0.00106 20 2PZ 0.02373 -0.09545 -0.01000 0.10280 -0.02505 21 3S -0.01283 -0.06436 -0.08280 0.01974 -0.04659 22 3PX 0.01189 0.03058 0.03248 0.02973 0.02511 23 3PY 0.01576 -0.07007 -0.01162 -0.03444 0.00050 24 3PZ 0.01145 -0.03074 -0.01659 0.05306 -0.02057 25 4XX -0.00201 0.00481 -0.00352 -0.00354 -0.00028 26 4YY 0.00065 -0.00632 0.00527 -0.00089 0.00150 27 4ZZ 0.00086 0.00892 0.00094 0.00337 0.00086 28 4XY 0.00060 -0.00126 -0.00184 0.00193 -0.00172 29 4XZ -0.00026 -0.00686 0.00212 -0.00308 0.00052 30 4YZ 0.00076 0.00274 -0.00083 0.00121 0.00183 31 3 C 1S -0.00408 -0.00099 0.00386 -0.01061 0.00196 32 2S 0.00782 0.00373 -0.01262 0.02603 -0.00727 33 2PX 0.00046 0.00006 0.06248 0.11232 -0.01397 34 2PY 0.01193 0.05202 -0.14661 0.02067 -0.03831 35 2PZ 0.03036 0.01810 0.04085 0.06549 0.01659 36 3S 0.02096 0.00008 0.01676 0.01799 0.02530 37 3PX 0.00985 0.01231 0.06287 0.05856 0.01446 38 3PY -0.00152 0.00963 -0.02507 0.00742 -0.00870 39 3PZ -0.00554 -0.01918 0.01876 0.04517 -0.00208 40 4XX -0.00045 0.00126 -0.00636 0.00090 -0.00092 41 4YY 0.00025 -0.00415 0.00710 -0.00407 0.00173 42 4ZZ -0.00112 0.00077 -0.00064 -0.00309 -0.00005 43 4XY 0.00200 -0.00742 0.00243 0.00198 -0.00057 44 4XZ -0.00168 -0.00068 0.00398 -0.00788 0.00095 45 4YZ 0.00299 0.01013 0.00177 0.00221 0.00063 46 4 C 1S -0.00653 -0.01877 0.00308 -0.00180 0.00014 47 2S 0.01300 0.04165 -0.00171 0.00562 -0.00169 48 2PX -0.05836 0.06950 0.17264 -0.10563 0.03157 49 2PY 0.03740 0.23089 -0.01237 -0.05253 -0.00286 50 2PZ -0.06960 -0.14241 0.09069 -0.06560 0.00853 51 3S 0.03752 0.07145 -0.04566 -0.00572 0.01211 52 3PX -0.02411 0.02861 0.06934 -0.04465 0.00081 53 3PY 0.01162 0.09725 -0.04198 -0.02233 -0.00785 54 3PZ -0.02576 -0.07910 0.05798 -0.02472 0.01138 55 4XX -0.00083 -0.01120 -0.00203 0.00431 -0.00076 56 4YY 0.00150 0.00684 0.00291 -0.00111 0.00062 57 4ZZ -0.00216 -0.00187 0.00006 -0.00321 -0.00005 58 4XY 0.00021 -0.00041 -0.01239 -0.00007 -0.00242 59 4XZ -0.00542 -0.00043 0.00658 -0.01131 0.00211 60 4YZ 0.00010 -0.00053 -0.00353 0.00005 -0.00004 61 5 C 1S -0.00653 -0.01878 -0.00309 -0.00180 -0.00014 62 2S 0.01298 0.04166 0.00173 0.00562 0.00169 63 2PX -0.05835 0.06969 -0.17249 -0.10587 -0.03161 64 2PY -0.03738 -0.23066 -0.01245 0.05251 -0.00290 65 2PZ -0.06976 -0.14266 -0.09067 -0.06570 -0.00853 66 3S 0.03758 0.07144 0.04568 -0.00572 -0.01209 67 3PX -0.02408 0.02869 -0.06923 -0.04475 -0.00083 68 3PY -0.01168 -0.09711 -0.04198 0.02229 -0.00784 69 3PZ -0.02585 -0.07920 -0.05801 -0.02474 -0.01137 70 4XX -0.00083 -0.01120 0.00204 0.00431 0.00077 71 4YY 0.00149 0.00684 -0.00292 -0.00111 -0.00062 72 4ZZ -0.00216 -0.00187 -0.00006 -0.00321 0.00004 73 4XY -0.00020 0.00040 -0.01238 0.00008 -0.00242 74 4XZ -0.00543 -0.00043 -0.00658 -0.01132 -0.00212 75 4YZ -0.00010 0.00054 -0.00354 -0.00007 -0.00005 76 6 C 1S -0.00411 -0.00098 -0.00385 -0.01063 -0.00196 77 2S 0.00791 0.00371 0.01260 0.02608 0.00727 78 2PX 0.00055 0.00009 -0.06254 0.11234 0.01398 79 2PY -0.01220 -0.05199 -0.14662 -0.02082 -0.03823 80 2PZ 0.03033 0.01806 -0.04111 0.06548 -0.01665 81 3S 0.02103 0.00006 -0.01678 0.01809 -0.02530 82 3PX 0.00988 0.01232 -0.06293 0.05852 -0.01446 83 3PY 0.00152 -0.00959 -0.02510 -0.00749 -0.00873 84 3PZ -0.00556 -0.01917 -0.01885 0.04516 0.00208 85 4XX -0.00045 0.00125 0.00636 0.00091 0.00092 86 4YY 0.00024 -0.00412 -0.00710 -0.00407 -0.00173 87 4ZZ -0.00113 0.00074 0.00065 -0.00310 0.00005 88 4XY -0.00200 0.00742 0.00245 -0.00196 -0.00057 89 4XZ -0.00168 -0.00066 -0.00397 -0.00789 -0.00095 90 4YZ -0.00299 -0.01014 0.00175 -0.00221 0.00063 91 7 H 1S -0.00886 0.12973 -0.00801 0.01035 -0.01847 92 2S -0.00453 0.13146 -0.00688 0.01033 -0.01739 93 8 H 1S -0.00872 0.12971 0.00806 0.01039 0.01845 94 2S -0.00440 0.13144 0.00693 0.01038 0.01736 95 9 H 1S -0.00193 -0.03648 0.08471 -0.02026 0.02178 96 2S -0.00978 -0.03852 0.09124 -0.02023 0.01059 97 10 H 1S 0.01727 -0.09809 -0.09667 0.07030 -0.02193 98 2S -0.00102 -0.09081 -0.10935 0.07212 -0.04779 99 11 H 1S 0.01727 -0.09811 0.09658 0.07042 0.02193 100 2S -0.00097 -0.09084 0.10928 0.07223 0.04776 101 12 H 1S -0.00205 -0.03645 -0.08473 -0.02031 -0.02174 102 2S -0.00994 -0.03848 -0.09125 -0.02030 -0.01051 103 13 H 1S -0.05827 -0.06458 -0.11650 -0.06740 -0.01932 104 2S -0.05975 -0.05743 -0.10207 -0.06962 -0.01888 105 14 H 1S -0.05820 -0.06460 0.11658 -0.06723 0.01930 106 2S -0.05969 -0.05745 0.10214 -0.06945 0.01886 107 15 C 1S 0.01571 -0.00158 -0.01067 -0.00249 0.03205 108 2S -0.03537 0.00297 0.01982 0.01053 -0.07144 109 2PX -0.10970 0.02785 0.07168 -0.12400 0.07262 110 2PY 0.25444 0.00011 0.00345 -0.16214 0.00531 111 2PZ -0.09132 0.00558 0.07727 -0.14199 -0.05693 112 3S -0.06183 0.00337 0.05617 0.00645 -0.12186 113 3PX -0.05742 0.00807 0.05472 -0.08423 -0.01023 114 3PY 0.06220 -0.00310 -0.01746 -0.04984 0.05837 115 3PZ -0.03850 0.01189 0.04077 -0.08696 0.00206 116 4XX 0.00966 -0.00186 -0.00525 -0.00071 -0.00574 117 4YY -0.00921 0.00045 -0.00242 0.00529 0.01187 118 4ZZ 0.00759 0.00162 0.00735 -0.00773 -0.00278 119 4XY 0.00748 -0.00123 0.00576 0.00094 -0.00357 120 4XZ -0.00773 0.00117 0.00025 0.00497 0.00865 121 4YZ -0.00608 -0.00065 0.00467 0.00587 0.00246 122 16 C 1S 0.01572 -0.00158 0.01067 -0.00250 -0.03205 123 2S -0.03538 0.00298 -0.01981 0.01054 0.07144 124 2PX -0.10971 0.02787 -0.07149 -0.12403 -0.07262 125 2PY -0.25437 -0.00011 0.00347 0.16222 0.00533 126 2PZ -0.09150 0.00561 -0.07711 -0.14189 0.05692 127 3S -0.06189 0.00343 -0.05614 0.00643 0.12186 128 3PX -0.05746 0.00810 -0.05461 -0.08425 0.01022 129 3PY -0.06219 0.00310 -0.01744 0.04982 0.05840 130 3PZ -0.03854 0.01190 -0.04069 -0.08693 -0.00203 131 4XX 0.00967 -0.00186 0.00525 -0.00071 0.00574 132 4YY -0.00921 0.00045 0.00241 0.00531 -0.01188 133 4ZZ 0.00759 0.00163 -0.00734 -0.00774 0.00278 134 4XY -0.00747 0.00123 0.00577 -0.00094 -0.00355 135 4XZ -0.00775 0.00117 -0.00024 0.00497 -0.00865 136 4YZ 0.00606 0.00065 0.00468 -0.00586 0.00244 137 17 C 1S -0.03270 0.00011 0.00001 0.02120 0.00001 138 2S 0.07840 0.00086 -0.00002 -0.05258 -0.00002 139 2PX 0.17818 0.00223 -0.00005 0.02845 0.00002 140 2PY 0.00005 -0.00002 0.03356 -0.00002 -0.19041 141 2PZ -0.03344 0.01696 -0.00007 0.15465 -0.00003 142 3S 0.09180 0.00141 -0.00002 -0.06898 -0.00003 143 3PX 0.08319 -0.00145 -0.00001 -0.00398 0.00000 144 3PY 0.00003 -0.00001 0.01579 -0.00001 -0.01446 145 3PZ -0.03462 0.01629 -0.00001 0.03412 0.00000 146 4XX -0.00203 -0.00069 0.00000 -0.01620 0.00000 147 4YY -0.00918 0.00213 0.00000 0.00339 -0.00001 148 4ZZ 0.00965 -0.00096 0.00000 0.01464 0.00001 149 4XY 0.00001 0.00000 0.01160 0.00000 -0.01991 150 4XZ -0.01079 0.00092 0.00001 0.00066 -0.00001 151 4YZ -0.00001 0.00000 0.01045 0.00000 0.01547 152 18 H 1S 0.11571 0.00454 0.01101 -0.03127 -0.00179 153 2S 0.11047 0.01196 0.01581 -0.04240 -0.01618 154 19 H 1S 0.03918 0.00180 -0.00006 0.09798 0.00002 155 2S 0.03540 -0.00911 -0.00007 0.13092 0.00003 156 20 H 1S 0.11575 0.00454 -0.01104 -0.03127 0.00176 157 2S 0.11049 0.01198 -0.01582 -0.04239 0.01615 158 21 O 1S 0.04206 -0.00509 0.00993 -0.01688 -0.03801 159 2S -0.08311 0.01210 -0.02397 0.03326 0.07676 160 2PX 0.04288 -0.00646 0.14495 -0.12723 -0.06707 161 2PY -0.23592 0.02258 -0.03631 0.10600 0.42885 162 2PZ -0.10952 0.02546 0.20804 -0.09648 0.02976 163 3S -0.20048 0.01873 -0.03374 0.07605 0.14372 164 3PX 0.03248 -0.00567 0.10549 -0.08704 -0.04985 165 3PY -0.14416 0.01518 -0.02258 0.07057 0.28869 166 3PZ -0.07328 0.01659 0.13975 -0.05899 0.02129 167 4XX -0.00322 0.00102 0.00438 -0.00842 -0.00006 168 4YY 0.01730 -0.00141 0.00062 -0.00745 -0.02088 169 4ZZ 0.00541 -0.00012 -0.00343 0.00722 0.00161 170 4XY -0.00004 0.00031 -0.00640 0.00245 0.00735 171 4XZ -0.00072 -0.00017 0.00224 -0.00141 0.00211 172 4YZ 0.00224 -0.00205 -0.00780 0.00590 -0.00364 173 22 O 1S 0.04205 -0.00508 -0.00994 -0.01689 0.03799 174 2S -0.08310 0.01209 0.02400 0.03328 -0.07673 175 2PX 0.04277 -0.00639 -0.14499 -0.12729 0.06686 176 2PY 0.23602 -0.02255 -0.03628 -0.10612 0.42881 177 2PZ -0.10947 0.02552 -0.20798 -0.09659 -0.02952 178 3S -0.20047 0.01871 0.03382 0.07609 -0.14363 179 3PX 0.03241 -0.00562 -0.10552 -0.08709 0.04971 180 3PY 0.14423 -0.01516 -0.02256 -0.07065 0.28867 181 3PZ -0.07325 0.01664 -0.13971 -0.05907 -0.02112 182 4XX -0.00322 0.00103 -0.00437 -0.00842 0.00005 183 4YY 0.01731 -0.00141 -0.00062 -0.00745 0.02088 184 4ZZ 0.00541 -0.00012 0.00342 0.00722 -0.00161 185 4XY 0.00004 -0.00030 -0.00640 -0.00246 0.00735 186 4XZ -0.00071 -0.00017 -0.00223 -0.00141 -0.00210 187 4YZ -0.00223 0.00205 -0.00780 -0.00591 -0.00363 188 23 H 1S -0.06399 -0.00492 0.00004 -0.08563 -0.00002 189 2S -0.07099 -0.00245 0.00004 -0.07633 -0.00002 36 37 38 39 40 O O O O O Eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20258 1 1 C 1S -0.00230 0.00340 0.00545 -0.00925 -0.00399 2 2S -0.00624 -0.01040 -0.01643 0.02030 0.01528 3 2PX 0.13530 -0.00201 0.08382 0.17588 0.09478 4 2PY -0.01218 0.20393 -0.01112 -0.02255 0.02675 5 2PZ -0.10579 0.02144 -0.05974 0.20400 0.14872 6 3S 0.09089 0.00229 0.02640 0.05387 -0.03567 7 3PX 0.01269 -0.00608 0.01468 0.11800 0.09096 8 3PY -0.03968 0.07732 -0.01972 0.00063 0.06710 9 3PZ 0.00267 0.01969 0.00240 0.13859 0.09871 10 4XX -0.00060 0.00427 -0.00064 -0.00606 -0.00990 11 4YY -0.00170 -0.00804 0.00077 0.00364 0.00385 12 4ZZ 0.00568 0.00685 0.00376 0.00085 0.00540 13 4XY 0.01178 0.00301 0.00632 -0.00741 0.00495 14 4XZ -0.00537 -0.00630 -0.00155 0.00129 0.00056 15 4YZ -0.00941 -0.00280 -0.00463 -0.00371 0.01170 16 2 C 1S 0.00229 0.00341 -0.00545 -0.00924 0.00398 17 2S 0.00624 -0.01042 0.01643 0.02029 -0.01525 18 2PX -0.13524 -0.00172 -0.08380 0.17597 -0.09515 19 2PY -0.01245 -0.20394 -0.01150 0.02238 0.02690 20 2PZ 0.10585 0.02107 0.05980 0.20398 -0.14892 21 3S -0.09088 0.00232 -0.02637 0.05380 0.03576 22 3PX -0.01265 -0.00599 -0.01467 0.11806 -0.09128 23 3PY -0.03970 -0.07732 -0.01984 -0.00076 0.06716 24 3PZ -0.00269 0.01959 -0.00237 0.13856 -0.09880 25 4XX 0.00059 0.00427 0.00064 -0.00607 0.00989 26 4YY 0.00173 -0.00805 -0.00076 0.00364 -0.00387 27 4ZZ -0.00570 0.00687 -0.00377 0.00086 -0.00536 28 4XY 0.01178 -0.00301 0.00631 0.00739 0.00495 29 4XZ 0.00539 -0.00631 0.00155 0.00129 -0.00056 30 4YZ -0.00939 0.00278 -0.00462 0.00372 0.01169 31 3 C 1S 0.00833 0.00034 -0.00844 0.01279 -0.01123 32 2S -0.02604 0.00605 0.01485 -0.02271 0.01858 33 2PX 0.12301 0.05684 0.03235 0.11195 -0.25348 34 2PY -0.05950 0.18067 0.00599 -0.07578 0.08218 35 2PZ -0.22796 0.05083 -0.11095 0.03190 -0.15054 36 3S 0.02012 -0.02508 0.06613 -0.07273 0.06267 37 3PX 0.06024 0.02249 0.01283 0.06073 -0.18266 38 3PY 0.01191 0.04869 0.03160 -0.06350 0.04207 39 3PZ -0.09645 0.02278 -0.04926 0.03404 -0.13971 40 4XX 0.00161 0.00786 -0.00023 0.01067 -0.00565 41 4YY 0.00318 -0.02045 0.00093 0.00402 -0.00211 42 4ZZ -0.00415 0.00964 -0.00372 -0.01061 0.00802 43 4XY 0.00506 -0.00307 0.00191 0.00449 -0.00324 44 4XZ 0.00251 -0.00402 -0.00743 0.00258 0.00411 45 4YZ -0.00711 -0.00311 -0.00327 0.00418 -0.00201 46 4 C 1S 0.00941 0.00681 -0.00509 0.00414 -0.00812 47 2S -0.02504 -0.02043 0.01022 -0.01326 0.01302 48 2PX 0.01116 -0.00725 -0.22403 -0.04076 0.07363 49 2PY 0.01674 -0.27348 -0.00175 0.08916 0.01062 50 2PZ 0.25127 -0.02825 0.03407 0.02520 0.03543 51 3S -0.05379 -0.00841 0.01032 -0.02304 0.08435 52 3PX 0.00710 -0.00486 -0.12027 -0.01006 0.03365 53 3PY 0.00359 -0.13028 -0.01168 0.06206 0.00464 54 3PZ 0.11869 -0.02987 0.05351 -0.01204 0.03159 55 4XX 0.00711 0.00783 0.00684 0.00234 -0.00593 56 4YY -0.00010 -0.01246 -0.00104 0.00222 -0.00397 57 4ZZ -0.00291 0.00724 -0.00524 -0.00661 0.00854 58 4XY -0.00105 0.00042 0.01479 -0.00026 -0.00297 59 4XZ 0.00687 -0.00235 -0.00887 -0.00422 0.01224 60 4YZ -0.01500 -0.00375 -0.00241 0.00217 -0.00342 61 5 C 1S -0.00940 0.00680 0.00508 0.00413 0.00810 62 2S 0.02502 -0.02042 -0.01022 -0.01325 -0.01299 63 2PX -0.01116 -0.00767 0.22395 -0.04075 -0.07360 64 2PY 0.01717 0.27351 -0.00128 -0.08922 0.01063 65 2PZ -0.25124 -0.02775 -0.03412 0.02514 -0.03550 66 3S 0.05379 -0.00840 -0.01030 -0.02300 -0.08431 67 3PX -0.00711 -0.00506 0.12025 -0.01004 -0.03361 68 3PY 0.00378 0.13031 -0.01138 -0.06206 0.00467 69 3PZ -0.11870 -0.02961 -0.05354 -0.01209 -0.03167 70 4XX -0.00710 0.00784 -0.00685 0.00234 0.00594 71 4YY 0.00013 -0.01247 0.00105 0.00222 0.00397 72 4ZZ 0.00288 0.00724 0.00524 -0.00661 -0.00855 73 4XY -0.00105 -0.00041 0.01477 0.00026 -0.00295 74 4XZ -0.00686 -0.00235 0.00888 -0.00422 -0.01224 75 4YZ -0.01500 0.00373 -0.00241 -0.00216 -0.00341 76 6 C 1S -0.00833 0.00034 0.00845 0.01280 0.01123 77 2S 0.02604 0.00606 -0.01484 -0.02271 -0.01858 78 2PX -0.12296 0.05700 -0.03227 0.11191 0.25351 79 2PY -0.05991 -0.18072 0.00560 0.07574 0.08213 80 2PZ 0.22790 0.05034 0.11101 0.03191 0.15071 81 3S -0.02015 -0.02504 -0.06618 -0.07277 -0.06282 82 3PX -0.06023 0.02254 -0.01284 0.06066 0.18263 83 3PY 0.01175 -0.04875 0.03145 0.06349 0.04204 84 3PZ 0.09646 0.02261 0.04935 0.03407 0.13985 85 4XX -0.00161 0.00786 0.00024 0.01068 0.00563 86 4YY -0.00317 -0.02045 -0.00095 0.00402 0.00212 87 4ZZ 0.00413 0.00964 0.00372 -0.01062 -0.00801 88 4XY 0.00506 0.00309 0.00190 -0.00449 -0.00324 89 4XZ -0.00250 -0.00403 0.00743 0.00258 -0.00413 90 4YZ -0.00712 0.00306 -0.00327 -0.00416 -0.00200 91 7 H 1S 0.11541 0.06706 0.05894 -0.03023 -0.02964 92 2S 0.14338 0.07820 0.07760 -0.03508 -0.04919 93 8 H 1S -0.11540 0.06719 -0.05887 -0.03019 0.02964 94 2S -0.14337 0.07835 -0.07751 -0.03503 0.04919 95 9 H 1S 0.03580 -0.15286 0.00835 0.03602 -0.02012 96 2S 0.05536 -0.16917 0.00739 0.04510 -0.05095 97 10 H 1S 0.03628 0.06307 0.15133 0.01263 -0.06463 98 2S 0.05764 0.06744 0.11582 0.04602 -0.12292 99 11 H 1S -0.03624 0.06324 -0.15122 0.01267 0.06463 100 2S -0.05761 0.06760 -0.11572 0.04606 0.12299 101 12 H 1S -0.03585 -0.15285 -0.00855 0.03600 0.02015 102 2S -0.05542 -0.16915 -0.00758 0.04507 0.05099 103 13 H 1S -0.11848 0.04241 0.08721 -0.03958 -0.08509 104 2S -0.12354 0.04996 0.10051 -0.03003 -0.09853 105 14 H 1S 0.11850 0.04242 -0.08721 -0.03959 0.08508 106 2S 0.12358 0.04998 -0.10052 -0.03003 0.09849 107 15 C 1S 0.00019 -0.00380 -0.00903 -0.01513 -0.00015 108 2S -0.00744 0.00509 0.01956 0.03734 0.00371 109 2PX -0.01921 0.04854 0.07250 0.03251 -0.09290 110 2PY -0.00119 0.07871 0.02423 0.00968 0.01857 111 2PZ -0.03747 0.02116 0.02580 -0.02112 -0.12469 112 3S 0.05047 0.01180 0.02267 0.04469 -0.00476 113 3PX -0.04630 0.03460 0.05565 0.01774 -0.08194 114 3PY -0.03057 0.02214 0.02032 0.01426 -0.01623 115 3PZ 0.01067 0.02151 0.02805 0.00269 -0.08343 116 4XX 0.00264 -0.00297 -0.01220 -0.01632 -0.01172 117 4YY 0.00039 -0.00272 0.00193 0.00362 0.00295 118 4ZZ -0.00236 0.00593 0.00810 0.00976 0.00493 119 4XY -0.00181 -0.00107 0.00437 0.00209 -0.00586 120 4XZ 0.00246 -0.00246 -0.00151 -0.00445 -0.00736 121 4YZ -0.00297 -0.00334 0.00198 -0.00136 -0.00941 122 16 C 1S -0.00019 -0.00381 0.00902 -0.01513 0.00019 123 2S 0.00743 0.00513 -0.01953 0.03734 -0.00377 124 2PX 0.01925 0.04862 -0.07253 0.03252 0.09258 125 2PY -0.00134 -0.07875 0.02422 -0.00964 0.01863 126 2PZ 0.03747 0.02111 -0.02582 -0.02113 0.12444 127 3S -0.05050 0.01186 -0.02265 0.04461 0.00450 128 3PX 0.04633 0.03466 -0.05566 0.01776 0.08181 129 3PY -0.03057 -0.02217 0.02033 -0.01427 -0.01614 130 3PZ -0.01067 0.02148 -0.02805 0.00263 0.08322 131 4XX -0.00265 -0.00299 0.01219 -0.01632 0.01171 132 4YY -0.00039 -0.00272 -0.00193 0.00361 -0.00294 133 4ZZ 0.00236 0.00594 -0.00810 0.00976 -0.00493 134 4XY -0.00180 0.00106 0.00438 -0.00209 -0.00587 135 4XZ -0.00246 -0.00246 0.00151 -0.00445 0.00734 136 4YZ -0.00296 0.00333 0.00199 0.00135 -0.00942 137 17 C 1S -0.00001 -0.00505 -0.00001 -0.00052 0.00001 138 2S 0.00002 0.01455 0.00002 0.00253 -0.00002 139 2PX -0.00002 -0.02465 0.00001 -0.06743 -0.00008 140 2PY 0.00524 -0.00002 0.00579 0.00003 0.00391 141 2PZ -0.00004 -0.08753 0.00002 -0.11829 -0.00006 142 3S 0.00002 0.01468 0.00002 0.00365 -0.00003 143 3PX 0.00001 -0.00078 -0.00002 0.00063 -0.00001 144 3PY 0.00332 0.00000 0.00681 0.00000 0.00557 145 3PZ -0.00001 -0.01907 0.00003 -0.00092 0.00003 146 4XX 0.00001 0.00934 0.00000 0.01750 0.00002 147 4YY 0.00000 -0.00038 -0.00001 0.00286 0.00000 148 4ZZ -0.00001 -0.00943 0.00001 -0.02087 -0.00001 149 4XY -0.00590 -0.00001 0.00906 0.00000 0.00710 150 4XZ 0.00000 0.00151 0.00000 0.00510 0.00001 151 4YZ -0.00778 0.00000 0.01525 0.00001 0.00790 152 18 H 1S -0.00985 0.03766 -0.02569 0.04694 -0.07627 153 2S -0.02412 0.03566 -0.02100 0.03846 -0.09237 154 19 H 1S -0.00004 -0.06040 0.00000 -0.11230 -0.00009 155 2S -0.00004 -0.07532 -0.00004 -0.15580 -0.00015 156 20 H 1S 0.00992 0.03761 0.02572 0.04695 0.07629 157 2S 0.02421 0.03565 0.02103 0.03848 0.09246 158 21 O 1S 0.00133 0.00628 -0.00296 0.00264 0.00168 159 2S 0.00105 -0.01285 0.00588 -0.00660 -0.00133 160 2PX -0.10739 0.06751 0.15776 0.12465 0.09420 161 2PY 0.00279 -0.03672 0.05768 0.00364 -0.00854 162 2PZ -0.11466 0.07035 0.25879 0.20797 0.10131 163 3S -0.03139 -0.02667 0.01297 -0.01130 -0.01650 164 3PX -0.08331 0.04803 0.11578 0.09187 0.07862 165 3PY 0.00914 -0.02580 0.03842 0.00045 -0.00220 166 3PZ -0.07670 0.04856 0.18080 0.15342 0.08711 167 4XX -0.00118 0.00387 0.00493 0.00583 -0.00210 168 4YY 0.00101 0.00176 -0.00245 0.00027 0.00093 169 4ZZ 0.00290 -0.00237 -0.00287 -0.00483 0.00439 170 4XY 0.00481 -0.00119 -0.00528 -0.00379 -0.00316 171 4XZ -0.00009 0.00098 0.00004 0.00145 -0.00100 172 4YZ 0.00405 -0.00346 -0.01054 -0.00726 -0.00378 173 22 O 1S -0.00132 0.00629 0.00296 0.00264 -0.00170 174 2S -0.00107 -0.01287 -0.00591 -0.00660 0.00135 175 2PX 0.10750 0.06764 -0.15776 0.12462 -0.09380 176 2PY 0.00280 0.03678 0.05782 -0.00371 -0.00853 177 2PZ 0.11474 0.07061 -0.25866 0.20787 -0.10091 178 3S 0.03133 -0.02671 -0.01296 -0.01125 0.01668 179 3PX 0.08338 0.04813 -0.11577 0.09186 -0.07828 180 3PY 0.00915 0.02584 0.03853 -0.00049 -0.00216 181 3PZ 0.07676 0.04874 -0.18070 0.15334 -0.08680 182 4XX 0.00119 0.00388 -0.00493 0.00582 0.00210 183 4YY -0.00101 0.00176 0.00246 0.00026 -0.00094 184 4ZZ -0.00290 -0.00237 0.00285 -0.00482 -0.00440 185 4XY 0.00482 0.00120 -0.00528 0.00379 -0.00314 186 4XZ 0.00009 0.00098 -0.00004 0.00145 0.00100 187 4YZ 0.00406 0.00347 -0.01054 0.00726 -0.00377 188 23 H 1S 0.00003 0.05030 0.00000 0.09557 0.00010 189 2S 0.00004 0.05295 -0.00002 0.12334 0.00016 41 42 43 44 45 O V V V V Eigenvalues -- -0.18388 0.00073 0.01774 0.08053 0.10704 1 1 C 1S 0.00455 -0.00373 -0.00322 0.02125 -0.01238 2 2S -0.01472 -0.00403 0.00978 -0.04979 0.00878 3 2PX 0.18165 -0.08226 0.23049 -0.03828 0.07391 4 2PY 0.01875 -0.02888 0.00033 -0.03247 0.04729 5 2PZ 0.13904 -0.09025 0.19047 0.01478 -0.06616 6 3S -0.04386 0.06152 -0.03924 -0.22475 0.31297 7 3PX 0.15172 -0.13837 0.35146 -0.08765 0.14559 8 3PY 0.00041 -0.01256 0.04971 -0.05468 0.07736 9 3PZ 0.10969 -0.13789 0.21703 0.06464 -0.12270 10 4XX 0.00379 -0.01460 0.00096 -0.00093 0.00349 11 4YY -0.00219 0.00275 -0.00167 -0.00394 -0.00227 12 4ZZ -0.00318 0.00824 -0.00072 0.00494 -0.00277 13 4XY -0.00566 0.00623 0.01261 0.00460 -0.00561 14 4XZ 0.00079 0.00682 0.00089 -0.00210 0.00100 15 4YZ -0.00697 0.01319 0.01086 -0.00540 0.00610 16 2 C 1S 0.00455 -0.00374 0.00321 0.02124 -0.01239 17 2S -0.01473 -0.00401 -0.00980 -0.04976 0.00879 18 2PX 0.18146 -0.08179 -0.23067 -0.03823 0.07405 19 2PY -0.01880 0.02894 0.00053 0.03242 -0.04719 20 2PZ 0.13873 -0.08979 -0.19065 0.01491 -0.06611 21 3S -0.04368 0.06139 0.03942 -0.22472 0.31312 22 3PX 0.15150 -0.13765 -0.35182 -0.08754 0.14584 23 3PY -0.00032 0.01254 0.04981 0.05449 -0.07703 24 3PZ 0.10953 -0.13743 -0.21727 0.06478 -0.12260 25 4XX 0.00380 -0.01460 -0.00101 -0.00093 0.00349 26 4YY -0.00221 0.00277 0.00167 -0.00396 -0.00224 27 4ZZ -0.00317 0.00821 0.00077 0.00495 -0.00279 28 4XY 0.00567 -0.00627 0.01260 -0.00460 0.00561 29 4XZ 0.00079 0.00682 -0.00086 -0.00211 0.00101 30 4YZ 0.00700 -0.01322 0.01083 0.00538 -0.00610 31 3 C 1S 0.00396 0.03019 -0.00621 0.02367 -0.04328 32 2S -0.01944 -0.04871 0.03736 -0.04802 0.06350 33 2PX -0.05483 0.28161 0.00310 0.00671 -0.05142 34 2PY 0.01086 -0.10513 0.01524 0.07193 -0.07515 35 2PZ -0.03166 0.18258 -0.00798 0.00459 -0.01312 36 3S 0.04639 -0.24676 -0.11694 -0.26038 0.60241 37 3PX -0.01772 0.38323 -0.00885 0.01938 -0.16842 38 3PY 0.04394 -0.13123 -0.03247 0.17680 -0.22793 39 3PZ -0.05075 0.22315 -0.04292 0.05115 0.05687 40 4XX 0.01184 0.00135 -0.02180 -0.00081 -0.00392 41 4YY -0.00224 0.00136 0.00320 0.00837 -0.00760 42 4ZZ -0.00619 0.00795 0.01501 -0.00274 0.00146 43 4XY -0.00185 -0.00563 0.00052 0.00218 0.00101 44 4XZ 0.00692 0.00497 -0.01097 0.00660 0.00195 45 4YZ -0.00022 -0.00440 0.00074 0.00395 0.00099 46 4 C 1S 0.01201 -0.01462 -0.01795 0.05153 0.00795 47 2S -0.02633 0.02476 0.03463 -0.07534 -0.00394 48 2PX -0.01759 0.01037 0.02754 0.10266 0.10057 49 2PY -0.00890 0.01827 -0.03097 0.05152 0.02435 50 2PZ 0.04955 -0.01897 -0.06196 -0.08200 0.01940 51 3S -0.04349 0.14716 0.17750 -0.70381 -0.22480 52 3PX -0.01539 0.01403 0.05657 0.19521 0.21432 53 3PY -0.00393 -0.01416 -0.05443 0.18437 0.14222 54 3PZ 0.04327 -0.02013 -0.06258 -0.15165 0.10124 55 4XX 0.00154 0.00611 -0.00268 0.01093 -0.00018 56 4YY -0.00248 0.00555 0.00061 -0.00340 -0.00089 57 4ZZ 0.00330 -0.01483 0.00022 0.00201 -0.00130 58 4XY -0.00016 -0.00605 -0.00140 0.00360 0.00205 59 4XZ 0.00311 -0.01387 -0.00166 -0.00073 -0.00195 60 4YZ -0.00107 0.00284 0.00267 -0.00711 0.00865 61 5 C 1S 0.01203 -0.01466 0.01791 0.05155 0.00798 62 2S -0.02637 0.02484 -0.03457 -0.07538 -0.00396 63 2PX -0.01768 0.01048 -0.02744 0.10280 0.10074 64 2PY 0.00884 -0.01821 -0.03111 -0.05138 -0.02430 65 2PZ 0.04951 -0.01915 0.06188 -0.08211 0.01932 66 3S -0.04369 0.14759 -0.17714 -0.70408 -0.22533 67 3PX -0.01544 0.01416 -0.05640 0.19548 0.21471 68 3PY 0.00385 0.01418 -0.05453 -0.18403 -0.14206 69 3PZ 0.04322 -0.02028 0.06247 -0.15192 0.10111 70 4XX 0.00155 0.00609 0.00270 0.01094 -0.00018 71 4YY -0.00247 0.00556 -0.00060 -0.00342 -0.00087 72 4ZZ 0.00328 -0.01483 -0.00026 0.00202 -0.00132 73 4XY 0.00015 0.00608 -0.00138 -0.00358 -0.00204 74 4XZ 0.00309 -0.01386 0.00161 -0.00074 -0.00195 75 4YZ 0.00106 -0.00282 0.00266 0.00710 -0.00865 76 6 C 1S 0.00398 0.03018 0.00629 0.02367 -0.04327 77 2S -0.01948 -0.04862 -0.03748 -0.04801 0.06347 78 2PX -0.05438 0.28147 -0.00245 0.00677 -0.05133 79 2PY -0.01068 0.10497 0.01548 -0.07193 0.07511 80 2PZ -0.03140 0.18270 0.00846 0.00453 -0.01293 81 3S 0.04633 -0.24715 0.11627 -0.26036 0.60224 82 3PX -0.01729 0.38306 0.00984 0.01949 -0.16841 83 3PY -0.04385 0.13123 -0.03217 -0.17680 0.22755 84 3PZ -0.05053 0.22328 0.04348 0.05093 0.05739 85 4XX 0.01185 0.00130 0.02180 -0.00082 -0.00393 86 4YY -0.00224 0.00136 -0.00320 0.00838 -0.00760 87 4ZZ -0.00620 0.00799 -0.01498 -0.00274 0.00147 88 4XY 0.00185 0.00562 0.00054 -0.00219 -0.00101 89 4XZ 0.00692 0.00495 0.01100 0.00660 0.00196 90 4YZ 0.00023 0.00438 0.00078 -0.00393 -0.00100 91 7 H 1S 0.00781 -0.03010 -0.00458 0.02665 -0.01577 92 2S 0.01325 -0.08525 -0.05753 0.33433 -0.44879 93 8 H 1S 0.00787 -0.03012 0.00451 0.02665 -0.01578 94 2S 0.01336 -0.08540 0.05731 0.33425 -0.44884 95 9 H 1S -0.01131 0.00472 0.01068 0.03020 -0.02217 96 2S -0.00868 0.03962 0.02189 0.42933 -0.59405 97 10 H 1S 0.00187 0.02787 -0.01079 0.04178 0.01064 98 2S -0.01986 0.03953 -0.02201 0.66060 0.31608 99 11 H 1S 0.00196 0.02784 0.01089 0.04179 0.01068 100 2S -0.01964 0.03952 0.02225 0.66073 0.31651 101 12 H 1S -0.01128 0.00478 -0.01069 0.03020 -0.02219 102 2S -0.00859 0.03969 -0.02186 0.42929 -0.59374 103 13 H 1S 0.01842 -0.06300 0.01132 0.01101 -0.02091 104 2S 0.04696 -0.21232 0.10003 0.30773 -0.21557 105 14 H 1S 0.01855 -0.06299 -0.01150 0.01100 -0.02087 106 2S 0.04710 -0.21217 -0.10070 0.30763 -0.21539 107 15 C 1S -0.01747 -0.01209 -0.05088 0.01344 -0.00941 108 2S 0.03017 0.03375 0.10487 -0.03749 -0.00244 109 2PX 0.20558 0.18527 0.19887 -0.00453 0.09234 110 2PY 0.06886 0.02682 0.07518 -0.03203 0.06627 111 2PZ 0.17351 0.11056 0.19174 0.03910 -0.14806 112 3S 0.12672 0.01939 0.28750 -0.15212 0.34088 113 3PX 0.12509 0.25830 0.26988 -0.06617 0.19356 114 3PY 0.07520 0.00995 0.26149 -0.05897 0.16208 115 3PZ 0.14053 0.10453 0.11131 0.10022 -0.33546 116 4XX 0.00645 -0.00429 -0.00570 0.00223 0.00590 117 4YY 0.00031 0.00073 -0.00299 0.00003 -0.00772 118 4ZZ -0.00907 -0.00410 -0.00518 0.00180 -0.00163 119 4XY -0.00980 -0.01636 0.00932 0.00052 -0.00539 120 4XZ 0.00418 -0.01562 0.00619 0.00103 -0.00492 121 4YZ -0.01168 -0.01163 0.00717 -0.00336 0.01752 122 16 C 1S -0.01744 -0.01221 0.05084 0.01345 -0.00942 123 2S 0.03012 0.03401 -0.10476 -0.03750 -0.00244 124 2PX 0.20577 0.18581 -0.19846 -0.00457 0.09228 125 2PY -0.06894 -0.02709 0.07519 0.03200 -0.06611 126 2PZ 0.17370 0.11104 -0.19142 0.03911 -0.14818 127 3S 0.12662 0.01994 -0.28736 -0.15209 0.34097 128 3PX 0.12527 0.25891 -0.26930 -0.06629 0.19351 129 3PY -0.07532 -0.01062 0.26151 0.05891 -0.16178 130 3PZ 0.14067 0.10473 -0.11088 0.10027 -0.33562 131 4XX 0.00648 -0.00432 0.00568 0.00223 0.00590 132 4YY 0.00030 0.00071 0.00298 0.00002 -0.00770 133 4ZZ -0.00906 -0.00409 0.00519 0.00181 -0.00165 134 4XY 0.00979 0.01635 0.00937 -0.00052 0.00539 135 4XZ 0.00419 -0.01558 -0.00622 0.00103 -0.00491 136 4YZ 0.01167 0.01161 0.00719 0.00335 -0.01752 137 17 C 1S -0.00710 0.00102 0.00001 0.05938 0.04107 138 2S 0.02011 0.00543 -0.00002 -0.10576 -0.05731 139 2PX 0.06794 -0.00191 -0.00002 0.08483 0.06606 140 2PY 0.00000 -0.00013 0.09635 0.00008 0.00007 141 2PZ 0.02482 -0.01846 -0.00001 -0.19351 -0.14965 142 3S 0.02807 -0.04106 -0.00016 -0.81327 -0.68519 143 3PX 0.00481 0.00374 0.00000 0.20965 0.15010 144 3PY 0.00001 -0.00023 0.17166 0.00015 0.00017 145 3PZ -0.05079 -0.02692 -0.00001 -0.46187 -0.39344 146 4XX -0.01733 0.00086 0.00001 0.00999 0.00288 147 4YY 0.00142 -0.00404 -0.00001 0.00025 -0.00462 148 4ZZ 0.01573 0.00309 0.00000 0.00732 0.00790 149 4XY 0.00000 0.00002 -0.01259 0.00000 0.00000 150 4XZ -0.00342 -0.00047 0.00000 0.00993 0.00573 151 4YZ 0.00000 0.00000 -0.00399 0.00000 0.00000 152 18 H 1S -0.00372 0.02725 0.04787 0.00987 -0.05368 153 2S -0.04097 0.06498 0.36571 0.28063 -0.72963 154 19 H 1S 0.07140 0.01647 0.00002 0.04041 0.04854 155 2S 0.13461 0.08372 0.00019 0.85709 0.76463 156 20 H 1S -0.00358 0.02734 -0.04783 0.00987 -0.05369 157 2S -0.04083 0.06583 -0.36555 0.28061 -0.72955 158 21 O 1S 0.00655 -0.01036 0.02213 0.01236 -0.01320 159 2S -0.00525 0.01812 -0.04549 -0.03256 0.02442 160 2PX -0.18245 0.00086 -0.09992 -0.01274 0.08411 161 2PY -0.01581 -0.02187 0.03225 0.01657 -0.03227 162 2PZ -0.19917 -0.09629 -0.07168 -0.00394 -0.02199 163 3S -0.07243 0.11142 -0.17573 -0.11004 0.14651 164 3PX -0.15814 0.00814 -0.08837 -0.03403 0.09989 165 3PY -0.00392 -0.04216 0.03147 0.07069 -0.06713 166 3PZ -0.15768 -0.11447 -0.08196 0.02853 -0.00735 167 4XX 0.00466 0.00059 0.01655 -0.00367 -0.00397 168 4YY 0.00360 -0.00041 0.00023 -0.00128 -0.00240 169 4ZZ 0.00189 -0.00696 -0.00278 0.00116 -0.00095 170 4XY 0.00659 -0.00141 0.00223 0.00033 0.00354 171 4XZ 0.00028 -0.00164 -0.00179 0.01061 0.00418 172 4YZ 0.00263 -0.00117 0.00209 0.00272 0.00300 173 22 O 1S 0.00655 -0.01030 -0.02216 0.01236 -0.01320 174 2S -0.00525 0.01798 0.04553 -0.03257 0.02442 175 2PX -0.18262 0.00054 0.09992 -0.01275 0.08410 176 2PY 0.01587 0.02185 0.03228 -0.01656 0.03233 177 2PZ -0.19931 -0.09649 0.07148 -0.00395 -0.02193 178 3S -0.07244 0.11093 0.17605 -0.11014 0.14653 179 3PX -0.15829 0.00786 0.08839 -0.03403 0.09986 180 3PY 0.00397 0.04215 0.03154 -0.07071 0.06718 181 3PZ -0.15781 -0.11467 0.08172 0.02848 -0.00725 182 4XX 0.00467 0.00063 -0.01655 -0.00367 -0.00398 183 4YY 0.00360 -0.00042 -0.00023 -0.00127 -0.00240 184 4ZZ 0.00188 -0.00697 0.00276 0.00116 -0.00095 185 4XY -0.00659 0.00140 0.00223 -0.00034 -0.00354 186 4XZ 0.00027 -0.00164 0.00179 0.01061 0.00418 187 4YZ -0.00263 0.00117 0.00209 -0.00273 -0.00300 188 23 H 1S -0.08512 0.00077 0.00001 0.04155 0.03566 189 2S -0.14182 -0.00790 0.00005 0.45522 0.34869 46 47 48 49 50 V V V V V Eigenvalues -- 0.11392 0.12099 0.12598 0.13278 0.14451 1 1 C 1S -0.00414 -0.03495 -0.01107 0.02236 -0.02789 2 2S 0.01519 0.05003 0.03040 -0.05154 0.05184 3 2PX -0.07003 0.04711 0.13771 -0.04272 0.09715 4 2PY 0.00082 0.04872 -0.03661 -0.02937 0.05051 5 2PZ -0.05113 -0.10384 0.18542 0.05414 -0.00112 6 3S 0.01723 0.55615 -0.06389 -0.27887 0.57325 7 3PX -0.08384 0.11693 0.23772 -0.10996 0.33572 8 3PY 0.01729 0.19438 0.01553 -0.09737 -0.06603 9 3PZ -0.07524 -0.20661 0.30899 0.12308 -0.08989 10 4XX -0.00094 -0.00629 0.00911 0.00575 0.00389 11 4YY -0.00025 0.00441 -0.01001 -0.00435 0.00481 12 4ZZ 0.00144 -0.00541 -0.00437 -0.00073 -0.00644 13 4XY -0.00318 -0.00633 0.00756 0.00920 0.00275 14 4XZ -0.00273 0.00424 -0.00422 -0.00012 -0.00280 15 4YZ -0.00276 0.01039 0.00396 -0.00226 0.00037 16 2 C 1S 0.00416 -0.03493 0.01118 0.02234 0.02783 17 2S -0.01520 0.04998 -0.03059 -0.05151 -0.05177 18 2PX 0.07000 0.04694 -0.13791 -0.04240 -0.09711 19 2PY 0.00082 -0.04864 -0.03627 0.02935 0.05031 20 2PZ 0.05119 -0.10421 -0.18515 0.05461 0.00101 21 3S -0.01762 0.55641 0.06209 -0.27900 -0.57197 22 3PX 0.08379 0.11670 -0.23824 -0.10953 -0.33548 23 3PY 0.01737 -0.19395 0.01646 0.09724 -0.06688 24 3PZ 0.07537 -0.20740 -0.30827 0.12399 0.08953 25 4XX 0.00095 -0.00631 -0.00909 0.00578 -0.00389 26 4YY 0.00025 0.00446 0.00999 -0.00438 -0.00481 27 4ZZ -0.00144 -0.00543 0.00439 -0.00074 0.00644 28 4XY -0.00318 0.00632 0.00751 -0.00922 0.00276 29 4XZ 0.00272 0.00426 0.00421 -0.00014 0.00280 30 4YZ -0.00275 -0.01037 0.00399 0.00225 0.00035 31 3 C 1S 0.00056 -0.00015 0.00224 0.01033 0.04923 32 2S -0.00356 -0.00871 -0.01183 -0.02381 -0.06804 33 2PX -0.00557 0.04256 0.19753 -0.00027 0.14971 34 2PY -0.03352 -0.07547 -0.16590 0.03933 0.13489 35 2PZ 0.00349 -0.01642 0.10564 0.02372 0.08603 36 3S 0.02193 0.05975 0.11403 -0.12017 -0.86247 37 3PX 0.05994 0.08380 0.29411 0.09035 0.31372 38 3PY -0.11718 -0.17284 -0.42589 0.08112 0.43371 39 3PZ -0.04794 0.06943 0.13832 0.16407 0.05175 40 4XX 0.00291 0.00493 -0.00620 -0.00137 0.00493 41 4YY -0.00085 -0.00815 -0.00497 0.01024 -0.00020 42 4ZZ -0.00151 0.00114 0.01366 -0.00741 0.00826 43 4XY -0.00219 -0.01159 -0.01128 -0.00401 -0.00341 44 4XZ 0.00320 -0.00462 0.00436 0.00032 0.00911 45 4YZ 0.00009 0.00087 -0.00997 -0.00511 0.00142 46 4 C 1S -0.01776 0.02314 0.00006 0.03087 -0.00112 47 2S 0.00102 -0.02356 -0.01640 -0.03837 0.02011 48 2PX -0.04837 -0.12691 0.01380 -0.13205 0.03699 49 2PY -0.01304 0.03604 -0.09475 0.05368 0.02958 50 2PZ 0.02593 -0.14561 0.00805 -0.06919 -0.04447 51 3S 0.38160 -0.46529 0.11713 -0.52102 -0.10459 52 3PX -0.16372 -0.35193 0.06103 -0.34940 0.13675 53 3PY 0.01243 0.17232 -0.16549 0.14204 -0.13927 54 3PZ 0.01036 -0.36965 -0.01646 -0.17220 -0.08255 55 4XX -0.00190 0.00576 0.00077 0.00083 0.00719 56 4YY -0.00218 0.00073 0.00944 0.00113 -0.00367 57 4ZZ -0.00265 -0.00181 -0.01317 0.00381 -0.00037 58 4XY 0.00156 -0.01242 -0.00479 -0.00259 -0.00206 59 4XZ -0.00160 0.01251 -0.00908 -0.00072 -0.00761 60 4YZ -0.00067 -0.00386 0.00215 -0.00434 0.00040 61 5 C 1S 0.01772 0.02316 0.00000 0.03087 0.00117 62 2S -0.00098 -0.02354 0.01631 -0.03838 -0.02013 63 2PX 0.04845 -0.12684 -0.01377 -0.13199 -0.03691 64 2PY -0.01292 -0.03618 -0.09485 -0.05347 0.02940 65 2PZ -0.02585 -0.14572 -0.00799 -0.06925 0.04431 66 3S -0.38079 -0.46590 -0.11777 -0.52101 0.10352 67 3PX 0.16396 -0.35173 -0.06103 -0.34915 -0.13629 68 3PY 0.01287 -0.17246 -0.16571 -0.14166 -0.13976 69 3PZ -0.01014 -0.36998 0.01669 -0.17241 0.08207 70 4XX 0.00189 0.00575 -0.00078 0.00083 -0.00717 71 4YY 0.00218 0.00072 -0.00945 0.00114 0.00367 72 4ZZ 0.00265 -0.00177 0.01319 0.00378 0.00037 73 4XY 0.00155 0.01241 -0.00481 0.00260 -0.00209 74 4XZ 0.00160 0.01254 0.00905 -0.00074 0.00761 75 4YZ -0.00067 0.00387 0.00212 0.00433 0.00042 76 6 C 1S -0.00054 -0.00013 -0.00227 0.01035 -0.04921 77 2S 0.00356 -0.00871 0.01185 -0.02386 0.06800 78 2PX 0.00557 0.04223 -0.19759 0.00019 -0.14980 79 2PY -0.03358 0.07516 -0.16606 -0.03907 0.13492 80 2PZ -0.00354 -0.01648 -0.10579 0.02391 -0.08595 81 3S -0.02225 0.05921 -0.11374 -0.12014 0.86217 82 3PX -0.05987 0.08328 -0.29401 0.09100 -0.31429 83 3PY -0.11747 0.17187 -0.42630 -0.08064 0.43353 84 3PZ 0.04751 0.06950 -0.13866 0.16441 -0.05099 85 4XX -0.00291 0.00494 0.00619 -0.00139 -0.00492 86 4YY 0.00086 -0.00813 0.00502 0.01022 0.00018 87 4ZZ 0.00151 0.00111 -0.01371 -0.00736 -0.00825 88 4XY -0.00220 0.01158 -0.01128 0.00402 -0.00340 89 4XZ -0.00320 -0.00461 -0.00436 0.00033 -0.00912 90 4YZ 0.00008 -0.00090 -0.00993 0.00516 0.00141 91 7 H 1S 0.01260 -0.05186 0.00131 0.02787 0.00131 92 2S -0.00302 -0.72317 0.13672 0.44956 -0.50799 93 8 H 1S -0.01257 -0.05187 -0.00113 0.02786 -0.00133 94 2S 0.00343 -0.72350 -0.13423 0.44999 0.50668 95 9 H 1S -0.00388 -0.02851 -0.04203 0.03303 0.00055 96 2S -0.14061 -0.26435 -0.54380 0.27465 0.92203 97 10 H 1S -0.00047 -0.03313 0.02160 -0.01124 0.03052 98 2S -0.27564 -0.16496 -0.00135 -0.10880 0.20907 99 11 H 1S 0.00050 -0.03316 -0.02159 -0.01120 -0.03046 100 2S 0.27555 -0.16463 0.00151 -0.10870 -0.20805 101 12 H 1S 0.00389 -0.02843 0.04215 0.03296 -0.00058 102 2S 0.14092 -0.26302 0.54459 0.27385 -0.92186 103 13 H 1S 0.00810 0.06621 0.05443 0.02675 0.03311 104 2S 0.03598 0.92709 0.27109 0.74642 0.09225 105 14 H 1S -0.00815 0.06610 -0.05448 0.02687 -0.03310 106 2S -0.03677 0.92645 -0.27107 0.74701 -0.09176 107 15 C 1S -0.01372 -0.00070 0.05642 0.00401 -0.02135 108 2S 0.04378 -0.02141 -0.10852 -0.02722 0.02804 109 2PX -0.19174 -0.03738 -0.17144 0.12132 -0.14907 110 2PY 0.07823 0.00639 -0.05227 0.04462 -0.00441 111 2PZ 0.02163 0.04367 -0.08173 -0.19472 -0.20593 112 3S 0.00114 0.03862 -0.62177 0.18295 0.42973 113 3PX -0.29879 -0.07623 -0.44350 0.33673 -0.15861 114 3PY 0.23075 0.00259 -0.04878 0.09263 0.07144 115 3PZ -0.00367 0.10000 0.11475 -0.39066 -0.56236 116 4XX -0.00134 -0.00567 0.00784 0.00483 -0.00315 117 4YY 0.00824 -0.00153 0.00628 -0.01015 -0.00607 118 4ZZ -0.00396 0.00547 0.00575 0.00228 0.00462 119 4XY -0.01102 0.00251 -0.00546 -0.01727 -0.00493 120 4XZ 0.00590 0.00513 0.00373 -0.00607 0.00875 121 4YZ 0.00257 -0.01028 0.00004 0.01976 -0.00821 122 16 C 1S 0.01374 -0.00078 -0.05641 0.00415 0.02136 123 2S -0.04377 -0.02125 0.10848 -0.02749 -0.02803 124 2PX 0.19173 -0.03700 0.17175 0.12091 0.14905 125 2PY 0.07834 -0.00646 -0.05248 -0.04428 -0.00455 126 2PZ -0.02157 0.04370 0.08113 -0.19494 0.20581 127 3S -0.00148 0.03966 0.62237 0.18138 -0.42963 128 3PX 0.29875 -0.07535 0.44425 0.33566 0.15860 129 3PY 0.23092 -0.00270 -0.04899 -0.09202 0.07094 130 3PZ 0.00388 0.09953 -0.11596 -0.39042 0.56212 131 4XX 0.00135 -0.00568 -0.00782 0.00484 0.00315 132 4YY -0.00824 -0.00157 -0.00630 -0.01010 0.00608 133 4ZZ 0.00395 0.00548 -0.00575 0.00227 -0.00463 134 4XY -0.01101 -0.00253 -0.00542 0.01729 -0.00493 135 4XZ -0.00592 0.00513 -0.00374 -0.00605 -0.00875 136 4YZ 0.00256 0.01028 -0.00002 -0.01977 -0.00822 137 17 C 1S 0.00001 0.01469 -0.00006 -0.04310 -0.00004 138 2S -0.00001 -0.04615 0.00013 0.07879 0.00005 139 2PX -0.00013 0.09806 -0.00004 -0.02245 -0.00016 140 2PY 0.43298 0.00016 -0.01775 0.00006 -0.01987 141 2PZ 0.00014 0.02304 -0.00008 0.01500 -0.00012 142 3S -0.00008 -0.19968 0.00074 0.57868 0.00057 143 3PX -0.00037 0.34848 -0.00017 -0.00169 -0.00039 144 3PY 1.04285 0.00034 -0.09179 0.00021 -0.03436 145 3PZ 0.00035 0.07455 -0.00026 0.02624 -0.00029 146 4XX 0.00000 0.00426 0.00000 0.00280 -0.00001 147 4YY -0.00002 -0.00065 -0.00001 -0.01276 -0.00001 148 4ZZ 0.00002 -0.00127 0.00000 0.00092 0.00000 149 4XY -0.02226 0.00000 0.00773 -0.00001 0.00158 150 4XZ -0.00002 0.00676 0.00000 0.00160 0.00000 151 4YZ 0.02399 0.00001 0.00036 0.00000 0.00671 152 18 H 1S 0.04505 0.02736 -0.02262 -0.06344 0.00317 153 2S 0.19042 0.14285 -0.55297 -0.66654 0.66990 154 19 H 1S 0.00002 -0.00291 0.00002 0.00222 0.00000 155 2S 0.00004 -0.06743 -0.00006 -0.30545 0.00017 156 20 H 1S -0.04502 0.02738 0.02243 -0.06352 -0.00318 157 2S -0.19018 0.14389 0.55086 -0.66806 -0.67038 158 21 O 1S 0.07602 0.01475 -0.00054 -0.02378 -0.00092 159 2S -0.10870 -0.02772 0.00823 0.05223 -0.00500 160 2PX 0.10761 -0.05895 0.02835 0.13344 0.01892 161 2PY 0.11966 0.04731 -0.03583 -0.02673 0.02969 162 2PZ -0.06617 0.00097 0.03160 -0.09911 0.08002 163 3S -0.88451 -0.17559 -0.05560 0.24664 0.04633 164 3PX 0.16153 -0.09888 -0.00136 0.22429 0.04685 165 3PY 0.25977 0.08094 -0.00762 -0.06558 -0.00360 166 3PZ -0.10415 0.00230 0.06810 -0.15255 0.11378 167 4XX 0.03187 0.00400 -0.00899 -0.00291 -0.00464 168 4YY 0.01264 -0.00052 0.00475 -0.00125 -0.00417 169 4ZZ 0.03537 0.00486 0.00465 -0.00104 0.00615 170 4XY -0.00065 -0.00353 0.00321 0.00324 -0.00327 171 4XZ -0.01107 0.00574 0.00500 -0.00130 -0.00228 172 4YZ 0.00186 -0.00290 -0.00217 -0.00101 0.00014 173 22 O 1S -0.07605 0.01469 0.00049 -0.02379 0.00093 174 2S 0.10874 -0.02768 -0.00812 0.05227 0.00499 175 2PX -0.10765 -0.05908 -0.02798 0.13346 -0.01889 176 2PY 0.11966 -0.04731 -0.03572 0.02694 0.02974 177 2PZ 0.06624 0.00094 -0.03181 -0.09901 -0.08001 178 3S 0.88480 -0.17480 0.05612 0.24668 -0.04646 179 3PX -0.16158 -0.09895 0.00197 0.22421 -0.04672 180 3PY 0.25979 -0.08078 -0.00741 0.06581 -0.00354 181 3PZ 0.10431 0.00225 -0.06837 -0.15234 -0.11374 182 4XX -0.03187 0.00398 0.00898 -0.00294 0.00466 183 4YY -0.01264 -0.00054 -0.00475 -0.00125 0.00417 184 4ZZ -0.03539 0.00482 -0.00465 -0.00103 -0.00614 185 4XY -0.00067 0.00354 0.00320 -0.00325 -0.00328 186 4XZ 0.01106 0.00574 -0.00500 -0.00129 0.00228 187 4YZ 0.00188 0.00290 -0.00218 0.00102 0.00014 188 23 H 1S -0.00001 0.02208 0.00000 0.01547 -0.00003 189 2S -0.00018 0.52591 -0.00066 -0.27051 -0.00091 51 52 53 54 55 V V V V V Eigenvalues -- 0.14639 0.16446 0.16839 0.17585 0.19158 1 1 C 1S 0.01323 0.01408 0.03651 -0.02840 -0.07928 2 2S -0.02536 0.02038 -0.03015 0.05210 0.12149 3 2PX 0.00506 -0.07934 -0.05359 -0.04753 0.08959 4 2PY -0.02653 -0.04516 -0.09658 -0.03315 0.07083 5 2PZ 0.08177 -0.01759 0.01964 -0.04727 -0.08724 6 3S -0.25863 -0.40031 -0.77842 0.29350 1.03686 7 3PX -0.03787 -0.08604 -0.07023 0.04188 0.46114 8 3PY -0.11482 -0.14695 -0.36402 0.03421 0.31537 9 3PZ 0.11441 -0.00401 0.01912 -0.21491 -0.62805 10 4XX 0.00489 -0.00327 -0.00032 0.00373 -0.00721 11 4YY -0.00172 0.00482 0.00091 -0.01230 -0.00927 12 4ZZ -0.00276 0.00724 0.00677 0.00116 -0.00237 13 4XY -0.00010 0.00639 0.00262 -0.00014 0.00362 14 4XZ 0.00208 -0.00761 -0.00405 -0.00166 0.00496 15 4YZ -0.00436 0.00467 0.00797 -0.00328 -0.00471 16 2 C 1S 0.01326 0.01409 0.03653 0.02842 0.07930 17 2S -0.02542 0.02038 -0.03015 -0.05203 -0.12162 18 2PX 0.00495 -0.07943 -0.05374 0.04743 -0.08955 19 2PY 0.02648 0.04523 0.09660 -0.03311 0.07071 20 2PZ 0.08182 -0.01746 0.01979 0.04722 0.08751 21 3S -0.25946 -0.40042 -0.77907 -0.29415 -1.03697 22 3PX -0.03830 -0.08635 -0.07056 -0.04192 -0.46146 23 3PY 0.11454 0.14710 0.36393 0.03408 0.31461 24 3PZ 0.11464 -0.00349 0.01971 0.21488 0.62876 25 4XX 0.00488 -0.00326 -0.00031 -0.00373 0.00720 26 4YY -0.00174 0.00482 0.00092 0.01232 0.00928 27 4ZZ -0.00274 0.00723 0.00676 -0.00116 0.00236 28 4XY 0.00011 -0.00638 -0.00262 -0.00016 0.00365 29 4XZ 0.00208 -0.00762 -0.00405 0.00165 -0.00494 30 4YZ 0.00437 -0.00468 -0.00798 -0.00327 -0.00471 31 3 C 1S -0.00914 -0.01194 -0.07111 -0.00915 -0.02469 32 2S 0.01557 0.01208 0.08386 0.03182 0.07331 33 2PX -0.03649 0.07387 0.03338 0.02464 0.01839 34 2PY -0.00038 -0.00432 -0.06354 -0.09752 0.05164 35 2PZ 0.00102 0.04898 0.09626 -0.03168 -0.03710 36 3S 0.10332 0.25054 1.26727 0.06993 -0.01596 37 3PX -0.01134 0.14597 0.14648 0.00382 0.07162 38 3PY -0.03341 0.07443 -0.21527 -0.45341 -0.20432 39 3PZ -0.07994 0.11294 0.17246 -0.34973 -0.13226 40 4XX -0.00375 0.00074 -0.00493 0.00215 -0.00560 41 4YY 0.00227 0.00089 0.00141 -0.00139 0.01032 42 4ZZ -0.00059 -0.00524 -0.01015 -0.00079 -0.00932 43 4XY 0.00056 0.00148 -0.00179 -0.00317 -0.00666 44 4XZ -0.00164 0.00230 0.00208 -0.00029 0.00638 45 4YZ -0.00219 -0.00542 -0.00521 0.01192 0.00573 46 4 C 1S -0.02368 0.00688 0.03515 -0.10381 -0.01877 47 2S 0.01937 -0.01799 -0.03693 0.07722 -0.00226 48 2PX -0.04213 0.01220 -0.08508 -0.00913 0.00683 49 2PY -0.05096 0.00859 0.04359 -0.00160 0.09566 50 2PZ 0.06238 0.07209 0.04922 0.10742 0.03253 51 3S 0.46119 -0.04045 -0.57324 2.09095 0.55411 52 3PX -0.15147 -0.04867 -0.28612 0.09410 -0.03333 53 3PY -0.12897 0.01207 0.25514 0.36671 0.40900 54 3PZ 0.12218 0.15545 0.21134 0.22369 -0.04341 55 4XX -0.00581 0.00291 -0.00234 -0.00367 0.00145 56 4YY -0.00268 -0.00105 -0.00235 -0.01318 -0.00983 57 4ZZ 0.00178 -0.00070 0.01052 -0.00364 0.00737 58 4XY -0.00459 -0.00379 -0.01025 -0.00074 -0.00071 59 4XZ 0.00173 -0.00107 -0.00626 0.00031 -0.00457 60 4YZ 0.00196 0.00401 0.01170 -0.00114 -0.00245 61 5 C 1S -0.02363 0.00679 0.03513 0.10380 0.01879 62 2S 0.01929 -0.01792 -0.03694 -0.07720 0.00223 63 2PX -0.04216 0.01218 -0.08502 0.00902 -0.00689 64 2PY 0.05085 -0.00862 -0.04363 -0.00146 0.09572 65 2PZ 0.06245 0.07216 0.04924 -0.10728 -0.03230 66 3S 0.46056 -0.03866 -0.57259 -2.09089 -0.55445 67 3PX -0.15162 -0.04865 -0.28583 -0.09481 0.03301 68 3PY 0.12843 -0.01259 -0.25566 0.36696 0.40858 69 3PZ 0.12229 0.15558 0.21125 -0.22280 0.04412 70 4XX -0.00582 0.00291 -0.00236 0.00366 -0.00146 71 4YY -0.00266 -0.00104 -0.00231 0.01319 0.00982 72 4ZZ 0.00178 -0.00073 0.01049 0.00365 -0.00736 73 4XY 0.00458 0.00380 0.01026 -0.00073 -0.00071 74 4XZ 0.00176 -0.00106 -0.00624 -0.00031 0.00458 75 4YZ -0.00196 -0.00401 -0.01172 -0.00113 -0.00244 76 6 C 1S -0.00921 -0.01195 -0.07114 0.00911 0.02458 77 2S 0.01567 0.01207 0.08391 -0.03178 -0.07317 78 2PX -0.03669 0.07393 0.03333 -0.02448 -0.01850 79 2PY 0.00052 0.00450 0.06365 -0.09760 0.05179 80 2PZ 0.00090 0.04899 0.09636 0.03168 0.03721 81 3S 0.10450 0.25094 1.26793 -0.06921 0.01756 82 3PX -0.01185 0.14608 0.14622 -0.00340 -0.07200 83 3PY 0.03412 -0.07404 0.21584 -0.45416 -0.20351 84 3PZ -0.07985 0.11268 0.17276 0.34944 0.13214 85 4XX -0.00375 0.00074 -0.00493 -0.00215 0.00560 86 4YY 0.00227 0.00087 0.00139 0.00136 -0.01035 87 4ZZ -0.00060 -0.00522 -0.01014 0.00081 0.00932 88 4XY -0.00057 -0.00148 0.00178 -0.00318 -0.00664 89 4XZ -0.00165 0.00229 0.00208 0.00028 -0.00639 90 4YZ 0.00220 0.00543 0.00523 0.01193 0.00569 91 7 H 1S 0.00117 0.03895 0.01838 0.00834 -0.05145 92 2S 0.32570 0.33720 0.63104 -0.24786 -1.39920 93 8 H 1S 0.00116 0.03897 0.01840 -0.00829 0.05137 94 2S 0.32631 0.33778 0.63156 0.24828 1.39980 95 9 H 1S 0.00810 0.00028 -0.01592 -0.00523 0.02690 96 2S -0.08320 0.00253 -0.72443 -0.54496 -0.09031 97 10 H 1S -0.03250 -0.00684 -0.02832 -0.00882 0.01762 98 2S -0.48551 -0.06372 -0.12830 -0.66767 0.03346 99 11 H 1S -0.03253 -0.00684 -0.02832 0.00872 -0.01767 100 2S -0.48536 -0.06438 -0.12853 0.66690 -0.03352 101 12 H 1S 0.00811 0.00026 -0.01596 0.00523 -0.02698 102 2S -0.08439 0.00169 -0.72563 0.54496 0.08845 103 13 H 1S 0.01057 -0.00898 -0.00539 0.01027 -0.00915 104 2S -0.18189 -0.13415 0.31759 0.86094 -0.00870 105 14 H 1S 0.01049 -0.00897 -0.00537 -0.01027 0.00916 106 2S -0.18240 -0.13341 0.31809 -0.86102 0.00866 107 15 C 1S 0.03447 -0.05660 -0.01790 -0.03440 0.05050 108 2S -0.07199 0.09103 0.04383 0.05085 -0.07225 109 2PX 0.07534 -0.05503 -0.06628 0.01813 0.03765 110 2PY -0.06208 0.11923 0.06977 -0.02960 -0.00288 111 2PZ -0.03780 0.01815 0.06611 -0.10770 0.14108 112 3S -0.45605 0.93088 0.09896 0.49511 -0.83849 113 3PX 0.11076 -0.18760 -0.12475 0.19021 -0.07234 114 3PY -0.22033 0.47387 -0.00531 0.07871 0.04661 115 3PZ -0.05348 0.02260 0.12818 -0.40395 0.39416 116 4XX 0.00513 -0.00988 -0.00519 -0.00031 0.00432 117 4YY -0.00733 0.01046 -0.00221 -0.01473 0.00935 118 4ZZ 0.00442 -0.00382 0.00292 0.00162 -0.00091 119 4XY -0.00811 0.00083 0.01024 0.00257 0.00066 120 4XZ -0.00846 0.01377 0.00497 0.00274 -0.00670 121 4YZ 0.00350 -0.00839 -0.01301 -0.00602 0.00737 122 16 C 1S 0.03449 -0.05658 -0.01792 0.03433 -0.05033 123 2S -0.07203 0.09100 0.04388 -0.05071 0.07194 124 2PX 0.07548 -0.05492 -0.06620 -0.01829 -0.03746 125 2PY 0.06207 -0.11919 -0.06982 -0.02984 -0.00229 126 2PZ -0.03748 0.01806 0.06597 0.10777 -0.14095 127 3S -0.45666 0.93067 0.09921 -0.49412 0.83586 128 3PX 0.11079 -0.18733 -0.12455 -0.19067 0.07264 129 3PY 0.22036 -0.47399 0.00494 0.07786 0.04808 130 3PZ -0.05261 0.02243 0.12786 0.40418 -0.39399 131 4XX 0.00513 -0.00987 -0.00519 0.00029 -0.00430 132 4YY -0.00732 0.01045 -0.00224 0.01476 -0.00936 133 4ZZ 0.00440 -0.00381 0.00294 -0.00162 0.00093 134 4XY 0.00812 -0.00085 -0.01025 0.00255 0.00068 135 4XZ -0.00847 0.01376 0.00497 -0.00271 0.00670 136 4YZ -0.00352 0.00840 0.01301 -0.00598 0.00733 137 17 C 1S 0.07717 -0.06208 0.07427 -0.00001 -0.00017 138 2S -0.11739 0.10694 -0.12221 0.00003 0.00027 139 2PX 0.28343 0.30352 -0.17975 0.00001 0.00014 140 2PY -0.00009 0.00016 0.00004 -0.15171 0.06056 141 2PZ 0.18181 -0.00516 0.01872 -0.00018 -0.00029 142 3S -1.17000 0.57846 -0.91395 0.00008 0.00217 143 3PX 0.73224 0.83638 -0.54169 -0.00010 0.00060 144 3PY -0.00015 0.00042 -0.00002 -0.24400 0.06560 145 3PZ 0.45709 -0.03825 0.11053 -0.00038 -0.00102 146 4XX 0.01254 -0.00292 -0.00446 -0.00001 0.00001 147 4YY -0.00231 -0.00383 0.01987 0.00001 -0.00005 148 4ZZ 0.00640 -0.00058 -0.00852 0.00000 0.00002 149 4XY 0.00001 -0.00002 -0.00001 0.01054 -0.00318 150 4XZ -0.00293 0.02107 -0.01075 0.00002 0.00003 151 4YZ 0.00000 0.00001 0.00001 -0.00410 -0.00304 152 18 H 1S 0.00220 -0.01553 0.04972 0.01675 -0.02512 153 2S 0.30774 -0.73094 0.11053 0.61201 -0.73718 154 19 H 1S 0.02855 -0.01661 -0.02125 0.00001 0.00009 155 2S -0.11524 -0.51961 0.47349 0.00021 0.00008 156 20 H 1S 0.00219 -0.01552 0.04974 -0.01668 0.02503 157 2S 0.30692 -0.73111 0.11111 -0.61253 0.73955 158 21 O 1S -0.03336 0.06784 -0.01611 -0.01219 0.00274 159 2S 0.04553 -0.08971 0.01458 -0.00162 -0.00026 160 2PX 0.03716 -0.07720 -0.10228 -0.05609 0.01842 161 2PY -0.05073 0.17667 -0.09885 -0.03915 -0.02172 162 2PZ -0.06980 0.03768 0.11576 0.01253 -0.05121 163 3S 0.39199 -0.89206 0.24909 0.24832 -0.06066 164 3PX 0.02457 -0.19216 -0.17045 -0.03816 0.00634 165 3PY -0.09094 0.33470 -0.22526 -0.07487 0.00252 166 3PZ -0.14452 0.06703 0.18154 0.03614 -0.06851 167 4XX -0.01741 0.02450 -0.00197 -0.01331 0.00333 168 4YY -0.00956 0.01810 -0.00865 -0.00727 0.00414 169 4ZZ -0.01399 0.02993 -0.00751 -0.00447 -0.00520 170 4XY -0.00822 0.00685 -0.00540 -0.00261 0.00395 171 4XZ 0.00481 0.00458 -0.00808 0.00512 0.00254 172 4YZ -0.00387 -0.00885 0.00287 0.00746 -0.00290 173 22 O 1S -0.03335 0.06781 -0.01612 0.01225 -0.00267 174 2S 0.04553 -0.08968 0.01458 0.00152 0.00017 175 2PX 0.03716 -0.07721 -0.10236 0.05597 -0.01788 176 2PY 0.05077 -0.17662 0.09879 -0.03930 -0.02239 177 2PZ -0.06987 0.03758 0.11583 -0.01234 0.05081 178 3S 0.39177 -0.89171 0.24932 -0.24911 0.05967 179 3PX 0.02451 -0.19217 -0.17054 0.03794 -0.00529 180 3PY 0.09097 -0.33466 0.22517 -0.07506 0.00122 181 3PZ -0.14462 0.06689 0.18174 -0.03579 0.06777 182 4XX -0.01740 0.02449 -0.00199 0.01334 -0.00331 183 4YY -0.00956 0.01808 -0.00865 0.00727 -0.00411 184 4ZZ -0.01398 0.02992 -0.00752 0.00450 0.00521 185 4XY 0.00821 -0.00686 0.00541 -0.00261 0.00394 186 4XZ 0.00481 0.00459 -0.00807 -0.00512 -0.00250 187 4YZ 0.00388 0.00884 -0.00288 0.00748 -0.00290 188 23 H 1S 0.07502 0.01850 -0.03596 -0.00001 0.00006 189 2S 1.71931 0.63629 -0.14426 -0.00035 -0.00087 56 57 58 59 60 V V V V V Eigenvalues -- 0.19229 0.20308 0.22873 0.23538 0.24294 1 1 C 1S 0.01278 0.04034 -0.01697 -0.00972 0.00733 2 2S -0.03385 -0.11100 0.06519 -0.00462 -0.00123 3 2PX 0.01085 -0.00853 -0.00681 0.06095 -0.07605 4 2PY -0.02659 0.00169 0.03194 -0.05416 -0.10085 5 2PZ 0.04591 0.04026 0.02222 0.00789 0.08265 6 3S -0.14937 -0.15681 0.21993 0.50853 -0.41843 7 3PX -0.03805 -0.34109 0.01376 0.07177 -0.25979 8 3PY -0.12658 -0.23753 0.20911 -0.29369 -0.33480 9 3PZ 0.05858 0.42899 -0.08670 0.05341 0.41958 10 4XX 0.00072 -0.00334 0.00218 0.00207 -0.00409 11 4YY -0.00266 0.01129 0.00528 -0.00613 0.01273 12 4ZZ 0.00076 -0.00373 -0.00132 0.00526 -0.00896 13 4XY -0.00509 -0.00321 0.00844 0.00177 -0.00856 14 4XZ 0.00206 0.00144 -0.00352 -0.00554 0.01197 15 4YZ 0.00322 0.00498 -0.00305 0.00092 -0.00203 16 2 C 1S 0.01248 -0.04037 -0.01690 0.00988 0.00727 17 2S -0.03333 0.11108 0.06523 0.00407 -0.00122 18 2PX 0.01113 0.00849 -0.00744 -0.06119 -0.07594 19 2PY 0.02633 0.00169 -0.03232 -0.05354 0.10096 20 2PZ 0.04567 -0.04030 0.02222 -0.00784 0.08296 21 3S -0.14619 0.15721 0.21617 -0.51180 -0.41586 22 3PX -0.03628 0.34115 0.01265 -0.07278 -0.26008 23 3PY 0.12500 -0.23706 -0.21085 -0.29069 0.33570 24 3PZ 0.05627 -0.42937 -0.08682 -0.05138 0.42080 25 4XX 0.00070 0.00334 0.00218 -0.00211 -0.00408 26 4YY -0.00270 -0.01130 0.00531 0.00613 0.01270 27 4ZZ 0.00074 0.00373 -0.00136 -0.00528 -0.00893 28 4XY 0.00508 -0.00321 -0.00842 0.00186 0.00853 29 4XZ 0.00209 -0.00145 -0.00350 0.00561 0.01195 30 4YZ -0.00320 0.00497 0.00306 0.00092 0.00206 31 3 C 1S -0.04842 0.04752 0.01921 0.02603 0.04836 32 2S 0.06097 -0.07406 -0.02596 -0.04317 -0.05305 33 2PX -0.01618 0.01880 0.00861 0.02875 0.03387 34 2PY -0.06129 0.11886 0.09894 0.01135 -0.17853 35 2PZ 0.04027 -0.00356 0.08183 -0.01040 -0.19322 36 3S 0.78820 -0.50050 -0.32530 -0.41300 -0.89883 37 3PX -0.15576 0.09801 0.04093 0.39832 0.21824 38 3PY -0.26816 0.70378 0.47043 0.13004 -0.91680 39 3PZ 0.13506 0.03190 0.25976 -0.00295 -0.86027 40 4XX -0.00310 -0.00248 0.00453 0.00601 0.00229 41 4YY -0.00419 0.00652 -0.00250 -0.00447 -0.00043 42 4ZZ -0.00276 0.00592 0.00186 0.00257 0.00500 43 4XY 0.00118 0.00629 -0.00389 -0.01029 -0.00159 44 4XZ 0.00018 -0.00495 -0.00857 -0.01279 -0.00073 45 4YZ 0.00030 -0.00032 -0.00842 -0.00365 0.00453 46 4 C 1S 0.01187 -0.07078 -0.03075 -0.01923 -0.06250 47 2S -0.00939 0.09513 0.05628 0.03052 0.04798 48 2PX -0.01690 0.04171 -0.11554 -0.30056 -0.01059 49 2PY -0.00112 0.01248 -0.05722 -0.03435 -0.06986 50 2PZ 0.05060 0.07290 0.07292 -0.10856 -0.09695 51 3S -0.25714 0.91712 0.47584 0.23375 1.34010 52 3PX -0.08713 0.02955 -0.49656 -1.20242 0.12004 53 3PY 0.16358 -0.05924 -0.19815 -0.19684 -0.35261 54 3PZ 0.17571 0.32429 0.31199 -0.45303 -0.83653 55 4XX -0.00151 -0.00176 -0.01557 0.00007 0.01068 56 4YY -0.00298 -0.01349 0.00367 -0.00046 0.00200 57 4ZZ 0.00494 -0.00458 0.00808 -0.00375 -0.02400 58 4XY -0.00696 0.00049 -0.01733 0.00774 -0.00048 59 4XZ 0.00010 0.00169 0.00805 0.00166 0.01399 60 4YZ 0.00939 -0.00438 0.00318 0.00298 -0.01284 61 5 C 1S 0.01191 0.07074 -0.03073 0.01924 -0.06265 62 2S -0.00953 -0.09510 0.05614 -0.03082 0.04819 63 2PX -0.01681 -0.04173 -0.11299 0.30148 -0.01177 64 2PY 0.00070 0.01255 0.05656 -0.03451 0.06978 65 2PZ 0.05065 -0.07295 0.07386 0.10749 -0.09747 66 3S -0.25644 -0.91634 0.47670 -0.23236 1.34250 67 3PX -0.08665 -0.02952 -0.48640 1.20727 0.11519 68 3PY -0.16562 -0.05849 0.19460 -0.19664 0.35297 69 3PZ 0.17515 -0.32475 0.31593 0.44670 -0.83852 70 4XX -0.00150 0.00176 -0.01559 0.00009 0.01069 71 4YY -0.00297 0.01350 0.00367 0.00045 0.00194 72 4ZZ 0.00495 0.00456 0.00810 0.00359 -0.02399 73 4XY 0.00697 0.00047 0.01738 0.00758 0.00045 74 4XZ 0.00010 -0.00168 0.00806 -0.00167 0.01400 75 4YZ -0.00940 -0.00436 -0.00316 0.00306 0.01287 76 6 C 1S -0.04858 -0.04741 0.01900 -0.02596 0.04846 77 2S 0.06132 0.07394 -0.02563 0.04312 -0.05323 78 2PX -0.01617 -0.01883 0.00843 -0.02870 0.03392 79 2PY 0.06128 0.11874 -0.09883 0.01281 0.17882 80 2PZ 0.04025 0.00365 0.08179 0.00893 -0.19305 81 3S 0.78928 0.49867 -0.32157 0.41142 -0.90031 82 3PX -0.15596 -0.09805 0.03805 -0.39784 0.21972 83 3PY 0.26978 0.70333 -0.46942 0.13715 0.91767 84 3PZ 0.13495 -0.03118 0.25866 -0.00257 -0.85939 85 4XX -0.00312 0.00249 0.00447 -0.00602 0.00231 86 4YY -0.00416 -0.00650 -0.00248 0.00449 -0.00043 87 4ZZ -0.00280 -0.00592 0.00186 -0.00258 0.00500 88 4XY -0.00115 0.00629 0.00383 -0.01034 0.00164 89 4XZ 0.00021 0.00496 -0.00847 0.01285 -0.00078 90 4YZ -0.00032 -0.00031 0.00835 -0.00372 -0.00455 91 7 H 1S -0.01649 0.00320 0.01839 0.02251 -0.03826 92 2S 0.23981 0.68250 -0.22559 -0.00228 0.72947 93 8 H 1S -0.01667 -0.00317 0.01822 -0.02280 -0.03817 94 2S 0.23463 -0.68288 -0.22455 0.00692 0.73015 95 9 H 1S -0.03004 0.07846 0.00243 -0.02162 -0.01317 96 2S -0.64490 1.08453 0.67804 0.29977 -0.68952 97 10 H 1S -0.03049 -0.02088 -0.12182 -0.04044 0.02783 98 2S -0.09015 -0.41859 -1.04309 -1.30326 -0.25599 99 11 H 1S -0.03038 0.02091 -0.12145 0.04164 0.02772 100 2S -0.08900 0.41837 -1.03268 1.31119 -0.26079 101 12 H 1S -0.03005 -0.07840 0.00264 0.02156 -0.01322 102 2S -0.64697 -1.08316 0.67517 -0.30757 -0.68844 103 13 H 1S 0.00332 0.01525 0.03770 -0.02262 0.06432 104 2S 0.02671 0.72093 -0.09090 -1.06747 0.05120 105 14 H 1S 0.00327 -0.01524 0.03787 0.02251 0.06417 106 2S 0.02615 -0.72094 -0.08131 1.06846 0.04651 107 15 C 1S 0.05054 0.04090 -0.01085 0.01233 -0.01417 108 2S -0.08611 -0.09708 -0.00322 -0.01716 0.01970 109 2PX 0.03867 0.00406 0.01481 0.01992 -0.00333 110 2PY -0.14701 -0.03198 0.02999 -0.02847 0.02358 111 2PZ 0.03415 0.10517 -0.01127 -0.00757 -0.02003 112 3S -0.78999 -0.30881 0.23216 -0.11051 0.24543 113 3PX 0.04201 -0.15865 -0.05063 -0.07913 0.02395 114 3PY -0.34777 -0.46152 0.11861 -0.15653 0.09471 115 3PZ 0.03453 0.44833 0.00214 0.00248 0.02950 116 4XX 0.00060 0.00529 -0.00554 0.00794 -0.00269 117 4YY 0.00326 0.00951 0.00057 0.00074 0.00227 118 4ZZ 0.00370 -0.00032 0.00025 -0.00162 -0.00149 119 4XY -0.00752 0.00047 -0.00011 0.00335 0.00630 120 4XZ 0.00085 -0.00238 0.00289 -0.00338 -0.00137 121 4YZ 0.00792 0.00622 0.00107 0.00022 0.00017 122 16 C 1S 0.05066 -0.04099 -0.01097 -0.01231 -0.01412 123 2S -0.08626 0.09722 -0.00308 0.01734 0.01962 124 2PX 0.03875 -0.00406 0.01463 -0.02011 -0.00322 125 2PY 0.14696 -0.03217 -0.03016 -0.02836 -0.02340 126 2PZ 0.03453 -0.10530 -0.01128 0.00759 -0.01999 127 3S -0.79239 0.31040 0.23341 0.10973 0.24498 128 3PX 0.04191 0.15880 -0.04995 0.07959 0.02360 129 3PY 0.34688 -0.46184 -0.11973 -0.15600 -0.09377 130 3PZ 0.03534 -0.44887 0.00195 -0.00253 0.02962 131 4XX 0.00060 -0.00530 -0.00560 -0.00791 -0.00265 132 4YY 0.00329 -0.00952 0.00056 -0.00073 0.00226 133 4ZZ 0.00368 0.00033 0.00026 0.00161 -0.00149 134 4XY 0.00752 0.00047 0.00013 0.00332 -0.00631 135 4XZ 0.00084 0.00239 0.00292 0.00337 -0.00139 136 4YZ -0.00793 0.00621 -0.00106 0.00023 -0.00017 137 17 C 1S -0.09798 0.00004 0.03331 -0.00012 0.01033 138 2S 0.16893 -0.00007 -0.02613 0.00004 -0.03685 139 2PX 0.08641 -0.00006 0.02164 -0.00018 -0.03061 140 2PY -0.00002 0.00253 -0.00039 -0.12696 0.00022 141 2PZ -0.21220 0.00008 -0.30188 0.00105 -0.13955 142 3S 1.23193 -0.00048 -0.77757 0.00318 -0.20038 143 3PX 0.32869 -0.00026 -0.19323 0.00066 -0.06179 144 3PY 0.00028 0.13160 -0.00006 -0.06864 0.00014 145 3PZ -0.66907 0.00029 -0.85450 0.00320 -0.34445 146 4XX 0.00780 0.00000 -0.00821 0.00002 -0.00515 147 4YY -0.02662 0.00001 -0.00240 0.00002 -0.00542 148 4ZZ 0.01484 -0.00001 0.01853 -0.00008 0.00510 149 4XY 0.00001 0.00281 0.00005 0.01366 -0.00002 150 4XZ 0.01854 0.00000 0.00093 0.00002 0.00371 151 4YZ -0.00001 -0.00082 -0.00003 -0.00371 0.00000 152 18 H 1S -0.01762 -0.02569 0.00144 -0.00380 0.00551 153 2S 0.72630 -0.90840 -0.16262 -0.15320 -0.23318 154 19 H 1S 0.05690 -0.00002 0.10974 -0.00041 0.03840 155 2S 0.14063 -0.00012 1.58299 -0.00624 0.60802 156 20 H 1S -0.01768 0.02566 0.00149 0.00379 0.00548 157 2S 0.72516 0.90677 -0.16128 0.15347 -0.23426 158 21 O 1S 0.02266 0.00461 0.00738 -0.00662 0.00646 159 2S -0.02705 0.01039 -0.01068 0.01112 -0.01164 160 2PX 0.15607 0.01804 0.03625 -0.02071 -0.00337 161 2PY 0.19799 -0.01344 0.04609 -0.05556 0.03494 162 2PZ -0.09165 -0.05716 0.09583 -0.02949 0.02180 163 3S -0.32176 -0.14184 -0.12056 0.06582 -0.09889 164 3PX 0.30570 0.00335 0.03231 -0.00471 -0.01385 165 3PY 0.38006 0.05615 0.05627 -0.02726 0.03105 166 3PZ -0.18932 -0.08503 0.15528 -0.01581 0.05686 167 4XX 0.00854 0.00484 0.00302 -0.00934 0.00253 168 4YY 0.00974 0.00473 0.00657 -0.00065 0.00057 169 4ZZ 0.00685 0.00685 -0.00459 0.00117 0.00112 170 4XY 0.00405 0.00112 0.00603 -0.00124 0.00092 171 4XZ 0.00962 0.00562 0.00358 0.00701 0.00301 172 4YZ -0.00342 0.00009 0.00001 0.00630 0.00222 173 22 O 1S 0.02265 -0.00462 0.00743 0.00659 0.00644 174 2S -0.02705 -0.01035 -0.01077 -0.01105 -0.01162 175 2PX 0.15618 -0.01819 0.03643 0.02031 -0.00341 176 2PY -0.19781 -0.01333 -0.04663 -0.05529 -0.03476 177 2PZ -0.09188 0.05729 0.09605 0.02878 0.02162 178 3S -0.32163 0.14204 -0.12110 -0.06523 -0.09876 179 3PX 0.30584 -0.00369 0.03239 0.00427 -0.01381 180 3PY -0.37974 0.05647 -0.05663 -0.02686 -0.03108 181 3PZ -0.18969 0.08533 0.15538 0.01478 0.05673 182 4XX 0.00854 -0.00484 0.00310 0.00934 0.00250 183 4YY 0.00974 -0.00474 0.00656 0.00058 0.00056 184 4ZZ 0.00682 -0.00684 -0.00459 -0.00111 0.00111 185 4XY -0.00407 0.00112 -0.00604 -0.00118 -0.00092 186 4XZ 0.00962 -0.00563 0.00352 -0.00704 0.00304 187 4YZ 0.00344 0.00009 0.00006 0.00630 -0.00225 188 23 H 1S 0.03385 -0.00001 -0.03007 0.00013 -0.00873 189 2S -0.55661 0.00010 -0.23277 0.00062 -0.16477 61 62 63 64 65 V V V V V Eigenvalues -- 0.25298 0.30959 0.31385 0.32788 0.35849 1 1 C 1S -0.01308 0.04859 -0.06044 0.00048 0.00161 2 2S 0.02198 -0.04472 0.03088 0.01081 0.00663 3 2PX -0.07065 0.02303 -0.11880 -0.07486 -0.00113 4 2PY -0.02588 0.20033 0.04137 0.02000 0.02836 5 2PZ 0.14959 0.04195 0.10059 -0.08231 -0.01058 6 3S 0.31477 -1.43579 1.94423 0.05153 -0.23386 7 3PX -0.41869 0.00557 -0.91642 -0.08857 0.00647 8 3PY -0.26118 1.40036 0.71226 -0.22697 0.27245 9 3PZ 0.56995 0.29045 0.78392 -0.15291 -0.13395 10 4XX 0.00628 -0.00320 -0.01707 -0.01125 -0.00308 11 4YY -0.00220 0.02488 0.00756 0.00846 0.00165 12 4ZZ -0.00428 -0.01673 -0.00243 0.00641 -0.00051 13 4XY -0.00286 -0.00342 0.02461 -0.00293 0.00164 14 4XZ -0.00355 0.01394 0.01202 -0.00968 0.00060 15 4YZ 0.00661 -0.00069 -0.02281 -0.00116 0.00125 16 2 C 1S 0.01307 -0.04862 -0.06041 -0.00062 -0.00159 17 2S -0.02193 0.04472 0.03087 -0.01072 -0.00660 18 2PX 0.07055 -0.02321 -0.11886 0.07464 0.00110 19 2PY -0.02556 0.20035 -0.04172 0.01991 0.02835 20 2PZ -0.14952 -0.04165 0.10045 0.08249 0.01056 21 3S -0.31490 1.43715 1.94360 -0.04727 0.23283 22 3PX 0.41841 -0.00690 -0.91608 0.08667 -0.00623 23 3PY -0.26006 1.40019 -0.71418 -0.22881 0.27275 24 3PZ -0.56986 -0.28819 0.78322 0.15424 0.13397 25 4XX -0.00628 0.00318 -0.01706 0.01121 0.00308 26 4YY 0.00220 -0.02488 0.00752 -0.00844 -0.00165 27 4ZZ 0.00428 0.01674 -0.00238 -0.00642 0.00051 28 4XY -0.00287 -0.00340 -0.02463 -0.00298 0.00166 29 4XZ 0.00356 -0.01394 0.01196 0.00970 -0.00061 30 4YZ 0.00662 -0.00075 0.02283 -0.00110 0.00122 31 3 C 1S -0.00050 -0.05368 0.05030 0.01656 0.00349 32 2S -0.02276 0.05976 -0.05580 -0.02128 0.03358 33 2PX 0.03213 0.05018 -0.17206 -0.09680 -0.01038 34 2PY -0.04152 0.03766 -0.13490 0.01696 -0.00116 35 2PZ 0.02833 0.15365 0.17517 -0.04616 -0.01774 36 3S 0.32755 1.37712 -1.39770 -0.39187 -0.24850 37 3PX 0.32584 0.05809 -1.07736 -0.07502 0.03101 38 3PY -0.10909 0.09312 -0.85713 -0.07276 -0.19175 39 3PZ -0.20499 0.67979 1.01480 -0.12041 -0.13395 40 4XX -0.00186 -0.00941 0.01073 -0.00476 -0.00826 41 4YY 0.00688 0.02184 -0.00209 0.00276 0.00235 42 4ZZ -0.00533 -0.01839 -0.00273 0.00332 0.00676 43 4XY -0.01248 0.01070 0.01256 -0.00576 0.01157 44 4XZ 0.00575 0.01145 -0.00236 -0.00117 0.00131 45 4YZ 0.02129 -0.01431 -0.01331 -0.00278 0.00785 46 4 C 1S -0.05198 0.02145 0.01295 -0.00756 -0.01030 47 2S 0.05129 -0.02311 -0.01025 0.01131 -0.00658 48 2PX 0.01243 -0.14658 -0.02030 0.01064 0.00226 49 2PY 0.31928 0.14770 0.06835 -0.06107 0.01816 50 2PZ -0.13257 0.19319 0.02889 -0.01526 -0.06887 51 3S 0.96720 -0.35521 -0.52239 0.15199 0.27018 52 3PX 0.06487 -0.59265 0.17441 0.08347 0.00290 53 3PY 1.39693 0.55806 0.30909 -0.19909 0.17769 54 3PZ -0.50866 0.87609 0.04735 -0.12395 -0.31033 55 4XX 0.01463 0.00231 -0.00433 -0.00453 0.00029 56 4YY -0.02715 -0.00854 0.01123 0.00407 -0.00146 57 4ZZ 0.00566 0.00897 -0.00641 0.00159 -0.00405 58 4XY -0.00211 0.00207 0.00755 -0.00014 0.00154 59 4XZ -0.00128 -0.01372 0.00662 0.00524 -0.00901 60 4YZ 0.00500 -0.00478 0.02277 -0.00121 0.00204 61 5 C 1S 0.05189 -0.02142 0.01294 0.00760 0.01027 62 2S -0.05119 0.02308 -0.01024 -0.01136 0.00660 63 2PX -0.01278 0.14648 -0.02033 -0.01064 -0.00228 64 2PY 0.31924 0.14796 -0.06842 -0.06119 0.01803 65 2PZ 0.13291 -0.19300 0.02891 0.01519 0.06891 66 3S -0.96546 0.35440 -0.52226 -0.15343 -0.26941 67 3PX -0.06618 0.59247 0.17433 -0.08303 -0.00313 68 3PY 1.39674 0.55919 -0.30908 -0.20009 0.17764 69 3PZ 0.50970 -0.87521 0.04729 0.12400 0.31013 70 4XX -0.01463 -0.00232 -0.00432 0.00453 -0.00029 71 4YY 0.02715 0.00856 0.01127 -0.00405 0.00146 72 4ZZ -0.00567 -0.00898 -0.00645 -0.00160 0.00404 73 4XY -0.00213 0.00204 -0.00757 -0.00013 0.00152 74 4XZ 0.00130 0.01372 0.00663 -0.00524 0.00901 75 4YZ 0.00505 -0.00477 -0.02274 -0.00128 0.00205 76 6 C 1S 0.00057 0.05369 0.05031 -0.01645 -0.00348 77 2S 0.02267 -0.05975 -0.05583 0.02117 -0.03354 78 2PX -0.03206 -0.05033 -0.17229 0.09639 0.01050 79 2PY -0.04134 0.03790 0.13451 0.01718 -0.00127 80 2PZ -0.02847 -0.15344 0.17538 0.04672 0.01753 81 3S -0.32873 -1.37776 -1.39754 0.38889 0.24858 82 3PX -0.32561 -0.05891 -1.07788 0.07286 -0.03018 83 3PY -0.10878 0.09437 0.85521 -0.07126 -0.19210 84 3PZ 0.20422 -0.67886 1.01601 0.12267 0.13297 85 4XX 0.00188 0.00941 0.01073 0.00478 0.00826 86 4YY -0.00695 -0.02180 -0.00211 -0.00277 -0.00236 87 4ZZ 0.00538 0.01835 -0.00270 -0.00332 -0.00675 88 4XY -0.01246 0.01072 -0.01254 -0.00579 0.01158 89 4XZ -0.00579 -0.01143 -0.00238 0.00117 -0.00130 90 4YZ 0.02127 -0.01437 0.01333 -0.00277 0.00786 91 7 H 1S 0.00573 -0.05712 0.07828 0.05169 -0.00429 92 2S 0.70368 -0.14687 0.22052 0.03839 -0.14402 93 8 H 1S -0.00575 0.05718 0.07835 -0.05149 0.00426 94 2S -0.70301 0.14692 0.22061 -0.03803 0.14401 95 9 H 1S 0.04516 0.09557 -0.01893 0.01226 0.00636 96 2S -0.06888 -0.10981 -0.47476 0.11785 -0.13265 97 10 H 1S 0.06275 0.01244 -0.02841 -0.01973 0.02739 98 2S 0.50277 -0.46579 0.19002 -0.05339 0.11970 99 11 H 1S -0.06285 -0.01245 -0.02843 0.01967 -0.02735 100 2S -0.50391 0.46621 0.18961 0.05394 -0.11996 101 12 H 1S -0.04519 -0.09561 -0.01883 -0.01232 -0.00634 102 2S 0.06849 0.10954 -0.47439 -0.11873 0.13299 103 13 H 1S -0.03891 0.01585 -0.04219 -0.00427 0.01053 104 2S -0.55983 -0.12323 0.06786 0.10540 -0.21548 105 14 H 1S 0.03902 -0.01593 -0.04218 0.00414 -0.01049 106 2S 0.55984 0.12333 0.06793 -0.10518 0.21554 107 15 C 1S 0.01034 -0.00838 -0.00400 0.02114 -0.11460 108 2S -0.00672 0.01022 0.00328 0.02371 0.13575 109 2PX -0.02292 -0.05685 -0.00675 -0.13967 -0.16048 110 2PY 0.03053 0.03523 0.01001 0.26531 -0.16129 111 2PZ -0.00465 -0.03892 0.03782 0.13259 0.23908 112 3S -0.27433 0.03980 0.01878 -1.25592 2.49541 113 3PX -0.06505 -0.07477 0.02527 -0.63688 -0.99496 114 3PY 0.20612 0.30426 -0.01964 1.83630 -1.87711 115 3PZ -0.00509 -0.03402 0.00844 0.30115 0.93137 116 4XX -0.00055 0.00042 -0.00134 -0.00729 0.00547 117 4YY 0.00553 0.00092 0.00029 0.02740 -0.02320 118 4ZZ -0.00196 -0.00292 0.00081 -0.00495 0.01110 119 4XY -0.00119 0.00182 0.00301 -0.00486 0.00161 120 4XZ 0.00069 0.00315 -0.00105 0.01237 0.01183 121 4YZ 0.00125 -0.00232 0.00108 -0.00143 0.00510 122 16 C 1S -0.01035 0.00839 -0.00390 -0.02116 0.11460 123 2S 0.00671 -0.01022 0.00326 -0.02362 -0.13575 124 2PX 0.02298 0.05682 -0.00701 0.13956 0.16049 125 2PY 0.03049 0.03526 -0.01067 0.26539 -0.16111 126 2PZ 0.00470 0.03896 0.03796 -0.13228 -0.23928 127 3S 0.27466 -0.04005 0.01494 1.25590 -2.49517 128 3PX 0.06498 0.07472 0.02421 0.63670 0.99523 129 3PY 0.20600 0.30434 0.01481 1.83667 -1.87626 130 3PZ 0.00533 0.03426 0.00871 -0.29966 -0.93313 131 4XX 0.00055 -0.00042 -0.00135 0.00728 -0.00549 132 4YY -0.00553 -0.00090 0.00036 -0.02739 0.02319 133 4ZZ 0.00196 0.00292 0.00079 0.00496 -0.01107 134 4XY -0.00119 0.00182 -0.00300 -0.00486 0.00161 135 4XZ -0.00069 -0.00315 -0.00102 -0.01238 -0.01184 136 4YZ 0.00124 -0.00233 -0.00107 -0.00146 0.00513 137 17 C 1S 0.00001 0.00000 0.00575 0.00000 0.00000 138 2S -0.00001 -0.00001 -0.02304 -0.00001 0.00001 139 2PX 0.00009 -0.00002 0.00645 0.00002 0.00006 140 2PY 0.07897 -0.08196 0.00000 -0.05033 -0.28900 141 2PZ -0.00017 0.00001 0.03218 0.00006 -0.00017 142 3S -0.00045 0.00013 -0.03340 0.00005 -0.00013 143 3PX 0.00010 0.00000 -0.02447 0.00020 -0.00006 144 3PY -0.07255 -0.13976 0.00099 -0.85683 0.12352 145 3PZ -0.00066 0.00012 0.07106 -0.00009 -0.00007 146 4XX -0.00002 0.00000 -0.00471 -0.00001 0.00000 147 4YY -0.00001 0.00001 0.00402 0.00001 0.00000 148 4ZZ 0.00002 -0.00001 0.00016 -0.00001 -0.00001 149 4XY -0.00537 0.00738 -0.00001 0.00822 0.01072 150 4XZ 0.00000 0.00001 -0.00283 0.00000 0.00001 151 4YZ -0.00101 -0.00307 0.00001 -0.00779 -0.01096 152 18 H 1S 0.00134 0.01346 -0.00629 -0.00311 0.08276 153 2S 0.01477 0.32537 0.04076 0.41706 -1.06394 154 19 H 1S 0.00009 -0.00001 0.00119 -0.00002 0.00000 155 2S 0.00115 -0.00036 -0.09288 -0.00032 0.00028 156 20 H 1S -0.00135 -0.01348 -0.00631 0.00307 -0.08269 157 2S -0.01497 -0.32512 0.04212 -0.41699 1.06348 158 21 O 1S 0.00047 0.00438 0.00403 0.02076 0.04098 159 2S -0.00177 -0.01816 -0.03069 -0.05001 -0.04118 160 2PX 0.01576 -0.05949 -0.04979 -0.19858 -0.17783 161 2PY -0.00166 -0.03154 -0.03115 -0.07016 0.02883 162 2PZ 0.02703 0.01834 -0.01105 0.15615 0.16180 163 3S 0.00897 -0.03244 0.03611 -0.21434 -0.83665 164 3PX -0.00388 -0.09253 -0.03989 -0.45597 -0.35436 165 3PY -0.01549 -0.03743 -0.02039 -0.19940 0.30034 166 3PZ 0.03569 0.07160 -0.00197 0.37525 0.24702 167 4XX 0.00131 -0.00701 -0.00122 0.00095 0.02168 168 4YY 0.00274 -0.00216 -0.00751 0.01038 -0.00104 169 4ZZ -0.00420 0.00254 -0.00743 -0.00234 0.01849 170 4XY 0.00650 0.00079 0.00193 0.01683 -0.02171 171 4XZ -0.00518 0.00414 0.00158 -0.00167 0.00782 172 4YZ -0.00355 0.00419 0.00273 -0.01510 0.01395 173 22 O 1S -0.00043 -0.00439 0.00406 -0.02075 -0.04099 174 2S 0.00168 0.01815 -0.03077 0.04995 0.04118 175 2PX -0.01574 0.05944 -0.05015 0.19844 0.17782 176 2PY -0.00175 -0.03149 0.03134 -0.06995 0.02897 177 2PZ -0.02702 -0.01840 -0.01071 -0.15626 -0.16183 178 3S -0.00941 0.03261 0.03603 0.21446 0.83672 179 3PX 0.00387 0.09252 -0.04075 0.45585 0.35428 180 3PY -0.01570 -0.03730 0.02095 -0.19897 0.30065 181 3PZ -0.03560 -0.07168 -0.00119 -0.37553 -0.24685 182 4XX -0.00131 0.00700 -0.00123 -0.00095 -0.02167 183 4YY -0.00273 0.00215 -0.00748 -0.01037 0.00101 184 4ZZ 0.00419 -0.00254 -0.00745 0.00230 -0.01848 185 4XY 0.00648 0.00080 -0.00198 0.01683 -0.02170 186 4XZ 0.00521 -0.00414 0.00157 0.00168 -0.00784 187 4YZ -0.00357 0.00419 -0.00270 -0.01511 0.01397 188 23 H 1S -0.00004 0.00002 -0.01824 -0.00001 0.00001 189 2S 0.00004 -0.00001 0.05382 0.00014 -0.00004 66 67 68 69 70 V V V V V Eigenvalues -- 0.43748 0.47155 0.47592 0.49324 0.51332 1 1 C 1S 0.09115 -0.00071 0.03870 0.00495 -0.00096 2 2S -0.02685 -0.05279 -0.01800 -0.01111 -0.36624 3 2PX 0.05344 0.02959 0.17535 0.11560 0.05861 4 2PY 0.15133 0.12549 -0.20707 -0.20796 -0.01904 5 2PZ -0.09995 0.14943 -0.10993 -0.07628 -0.11377 6 3S -3.50837 0.16153 -1.55863 -0.01485 0.42644 7 3PX 1.00934 0.02045 1.88710 -0.11447 -0.03173 8 3PY 2.27635 -0.09462 -1.63383 0.32909 0.07911 9 3PZ -1.20242 -0.16280 -1.48723 0.08386 0.11271 10 4XX -0.00300 0.00897 0.01489 -0.00425 -0.00547 11 4YY 0.00764 -0.01807 -0.01818 0.02599 -0.04393 12 4ZZ -0.00685 0.00505 -0.00320 -0.01118 -0.02031 13 4XY 0.00923 -0.00129 0.00358 0.01865 0.01028 14 4XZ 0.00450 -0.00176 -0.00418 0.00966 0.04079 15 4YZ -0.00774 0.00412 -0.00540 -0.01765 -0.00194 16 2 C 1S -0.09115 -0.00057 -0.03871 0.00489 -0.00097 17 2S 0.02684 -0.05294 0.01783 -0.01106 -0.36631 18 2PX -0.05351 0.03050 -0.17519 0.11525 0.05873 19 2PY 0.15117 -0.12475 -0.20795 0.20789 0.01925 20 2PZ 0.10016 0.14888 0.11037 -0.07590 -0.11366 21 3S 3.50842 0.15520 1.55955 -0.01276 0.42638 22 3PX -1.01049 0.02789 -1.88599 -0.11645 -0.03181 23 3PY 2.27426 0.10122 -1.63624 -0.33064 -0.07941 24 3PZ 1.20547 -0.16890 1.48458 0.08530 0.11243 25 4XX 0.00299 0.00903 -0.01486 -0.00426 -0.00546 26 4YY -0.00761 -0.01816 0.01811 0.02596 -0.04396 27 4ZZ 0.00683 0.00502 0.00321 -0.01113 -0.02031 28 4XY 0.00924 0.00128 0.00359 -0.01868 -0.01031 29 4XZ -0.00448 -0.00175 0.00417 0.00963 0.04078 30 4YZ -0.00777 -0.00413 -0.00541 0.01771 0.00192 31 3 C 1S 0.07988 0.00379 0.04352 0.00161 0.00069 32 2S -0.06337 -0.10487 -0.00879 -0.01980 -0.12933 33 2PX 0.11272 0.14590 -0.05090 -0.17668 -0.21022 34 2PY -0.13489 -0.05614 -0.07009 0.01164 0.03724 35 2PZ -0.14869 -0.09319 0.20030 0.14981 0.06255 36 3S -2.35853 0.18570 -2.11139 -0.12654 -0.07625 37 3PX -0.26749 -0.24104 -1.71331 0.38251 0.22413 38 3PY -1.85112 0.05740 -0.95995 0.01212 -0.16804 39 3PZ -0.61990 0.25757 1.80995 -0.20583 -0.14843 40 4XX 0.00058 0.00431 0.02225 -0.01358 -0.00688 41 4YY -0.00035 0.00268 -0.00911 0.01365 -0.00274 42 4ZZ -0.00785 -0.02336 -0.01620 0.00269 -0.00184 43 4XY 0.01660 -0.00222 0.00777 -0.02478 -0.02113 44 4XZ 0.01044 0.00758 -0.01309 0.00915 0.03214 45 4YZ -0.00637 -0.02102 -0.01218 0.02140 0.00026 46 4 C 1S -0.05739 -0.00511 -0.00876 -0.00276 -0.00148 47 2S -0.02418 -0.03491 -0.00977 -0.08016 -0.02679 48 2PX -0.01443 0.08877 0.00166 0.15047 -0.16906 49 2PY -0.03635 0.06215 0.18847 -0.29888 -0.06821 50 2PZ -0.08629 0.15067 0.14481 0.02429 0.04037 51 3S 1.88115 -0.04906 0.10596 0.18215 0.13667 52 3PX 0.53757 -0.12266 0.11861 -0.24222 0.18451 53 3PY 0.37993 -0.06787 1.25004 0.34027 0.06157 54 3PZ -1.67338 -0.13395 0.40515 -0.01087 -0.07560 55 4XX 0.02037 -0.00322 -0.00267 0.01103 0.01152 56 4YY 0.00281 0.00784 -0.00720 -0.06283 -0.01373 57 4ZZ -0.02821 -0.02415 0.00772 0.02957 0.00393 58 4XY 0.00157 -0.00989 0.00287 -0.02350 0.01995 59 4XZ 0.01020 0.02197 0.01994 0.00988 -0.03731 60 4YZ 0.00153 -0.01700 0.00739 0.00662 0.00686 61 5 C 1S 0.05739 -0.00516 0.00874 -0.00273 -0.00149 62 2S 0.02420 -0.03489 0.00979 -0.08022 -0.02671 63 2PX 0.01447 0.08882 -0.00158 0.15039 -0.16922 64 2PY -0.03650 -0.06305 0.18811 0.29917 0.06809 65 2PZ 0.08628 0.15111 -0.14409 0.02458 0.04041 66 3S -1.88106 -0.04861 -0.10664 0.18167 0.13678 67 3PX -0.53780 -0.12201 -0.11974 -0.24220 0.18458 68 3PY 0.37761 0.06292 1.25093 -0.33885 -0.06146 69 3PZ 1.67363 -0.13235 -0.40403 -0.01159 -0.07567 70 4XX -0.02037 -0.00322 0.00265 0.01102 0.01154 71 4YY -0.00280 0.00778 0.00729 -0.06279 -0.01373 72 4ZZ 0.02821 -0.02409 -0.00783 0.02954 0.00392 73 4XY 0.00157 0.00984 0.00290 0.02356 -0.01989 74 4XZ -0.01020 0.02206 -0.01986 0.00992 -0.03732 75 4YZ 0.00149 0.01703 0.00747 -0.00672 -0.00691 76 6 C 1S -0.07988 0.00397 -0.04351 0.00155 0.00071 77 2S 0.06333 -0.10497 0.00839 -0.01980 -0.12924 78 2PX -0.11262 0.14586 0.05182 -0.17664 -0.21024 79 2PY -0.13509 0.05663 -0.06954 -0.01200 -0.03747 80 2PZ 0.14847 -0.09241 -0.20086 0.14944 0.06243 81 3S 2.35848 0.17730 2.11227 -0.12397 -0.07643 82 3PX 0.26846 -0.24836 1.71243 0.38440 0.22405 83 3PY -1.85166 -0.05382 -0.95690 -0.01298 0.16862 84 3PZ 0.61749 0.26465 -1.80960 -0.20749 -0.14816 85 4XX -0.00060 0.00440 -0.02223 -0.01364 -0.00690 86 4YY 0.00038 0.00260 0.00913 0.01373 -0.00271 87 4ZZ 0.00783 -0.02339 0.01609 0.00265 -0.00182 88 4XY 0.01662 0.00218 0.00772 0.02478 0.02109 89 4XZ -0.01041 0.00751 0.01312 0.00922 0.03215 90 4YZ -0.00638 0.02111 -0.01209 -0.02139 -0.00023 91 7 H 1S 0.04398 -0.01547 0.05213 0.02515 -0.10538 92 2S -1.03093 -0.06279 -0.49054 -0.06013 -0.07139 93 8 H 1S -0.04399 -0.01533 -0.05221 0.02508 -0.10541 94 2S 1.03095 -0.06492 0.49036 -0.05939 -0.07145 95 9 H 1S 0.08413 0.04984 -0.01978 0.03636 -0.02838 96 2S -0.73871 -0.01000 -0.28030 0.05351 -0.05103 97 10 H 1S 0.05901 -0.05440 -0.06425 -0.02530 0.12824 98 2S 0.18413 -0.05810 0.16542 -0.12575 -0.01353 99 11 H 1S -0.05901 -0.05465 0.06404 -0.02519 0.12820 100 2S -0.18402 -0.05743 -0.16551 -0.12606 -0.01360 101 12 H 1S -0.08411 0.04981 0.01989 0.03640 -0.02837 102 2S 0.73854 -0.01126 0.28017 0.05392 -0.05111 103 13 H 1S -0.05756 0.08975 -0.06862 0.10394 -0.13838 104 2S -0.27189 -0.02156 0.03868 -0.07301 0.04341 105 14 H 1S 0.05759 0.08943 0.06887 0.10397 -0.13839 106 2S 0.27188 -0.02136 -0.03863 -0.07286 0.04337 107 15 C 1S 0.01341 -0.00234 -0.00502 0.00707 -0.02683 108 2S -0.02074 -0.20681 0.03654 -0.01192 -0.05744 109 2PX 0.02329 0.05737 -0.09654 -0.11223 -0.22540 110 2PY 0.00428 0.28122 0.03543 0.06039 0.23432 111 2PZ -0.03290 0.22676 0.06541 -0.11105 0.24168 112 3S -0.30410 0.02910 -0.03820 0.03916 0.06855 113 3PX 0.02376 -0.06681 -0.07766 0.16559 0.23472 114 3PY 0.12450 -0.36714 0.07513 -0.01642 -0.27419 115 3PZ -0.12696 -0.35676 0.11183 0.07541 -0.23506 116 4XX -0.00349 0.00575 0.00507 0.01138 0.00871 117 4YY 0.00136 -0.06835 0.00419 -0.01683 -0.03001 118 4ZZ -0.00191 0.02546 -0.00966 0.01760 -0.02325 119 4XY -0.00341 -0.00756 -0.00204 0.00698 0.02875 120 4XZ 0.00139 0.02622 0.00293 -0.00303 0.02993 121 4YZ 0.00109 0.00288 -0.00144 -0.01461 0.00575 122 16 C 1S -0.01341 -0.00237 0.00500 0.00714 -0.02684 123 2S 0.02064 -0.20682 -0.03745 -0.01207 -0.05738 124 2PX -0.02323 0.05708 0.09701 -0.11211 -0.22527 125 2PY 0.00418 -0.28133 0.03451 -0.06057 -0.23453 126 2PZ 0.03300 0.22677 -0.06426 -0.11123 0.24164 127 3S 0.30418 0.02925 0.03829 0.03776 0.06848 128 3PX -0.02391 -0.06718 0.07698 0.16605 0.23437 129 3PY 0.12443 0.36701 0.07664 0.01531 0.27420 130 3PZ 0.12698 -0.35573 -0.11337 0.07492 -0.23495 131 4XX 0.00349 0.00578 -0.00505 0.01136 0.00872 132 4YY -0.00138 -0.06838 -0.00444 -0.01682 -0.03001 133 4ZZ 0.00191 0.02541 0.00972 0.01761 -0.02326 134 4XY -0.00339 0.00756 -0.00200 -0.00698 -0.02876 135 4XZ -0.00138 0.02625 -0.00281 -0.00306 0.02992 136 4YZ 0.00108 -0.00297 -0.00152 0.01459 -0.00576 137 17 C 1S -0.00001 0.00836 0.00002 0.00515 -0.01671 138 2S 0.00007 -0.31442 -0.00050 -0.20108 0.12242 139 2PX 0.00007 -0.32379 -0.00038 -0.41478 0.26157 140 2PY 0.15723 -0.00016 -0.00350 0.00029 -0.00028 141 2PZ 0.00012 0.30896 0.00062 0.15752 -0.05568 142 3S -0.00005 0.77705 0.00123 0.51998 -0.17730 143 3PX -0.00006 0.63006 0.00071 0.90799 -0.39542 144 3PY -0.15346 0.00035 -0.01338 -0.00034 0.00057 145 3PZ -0.00013 -0.70273 -0.00141 -0.30888 -0.06818 146 4XX -0.00001 -0.02617 -0.00007 0.02068 -0.02145 147 4YY 0.00000 0.03225 0.00007 0.01261 -0.00302 148 4ZZ 0.00002 0.00638 0.00004 -0.02167 0.00323 149 4XY -0.00661 -0.00001 -0.00275 -0.00003 0.00001 150 4XZ -0.00001 0.00936 -0.00001 0.02937 0.00214 151 4YZ 0.00886 -0.00001 0.01141 0.00004 -0.00002 152 18 H 1S -0.00623 -0.13193 0.00896 0.07151 -0.17245 153 2S 0.00117 0.02714 -0.03671 -0.12363 0.02235 154 19 H 1S 0.00001 0.10241 0.00021 0.00966 -0.00128 155 2S 0.00000 0.04543 0.00023 -0.05686 0.15606 156 20 H 1S 0.00618 -0.13178 -0.00974 0.07139 -0.17239 157 2S -0.00111 0.02672 0.03712 -0.12294 0.02237 158 21 O 1S -0.00762 0.01174 0.00336 0.00123 0.00998 159 2S 0.03157 0.01762 0.03796 0.12026 -0.12696 160 2PX 0.06630 -0.06817 0.02277 -0.03447 -0.00838 161 2PY 0.03356 -0.09732 0.04901 -0.01861 0.14484 162 2PZ 0.00622 0.05526 0.06539 0.00277 0.10395 163 3S 0.11700 -0.38707 -0.13631 -0.46285 0.35557 164 3PX 0.04177 0.08692 -0.06143 -0.03931 0.04531 165 3PY -0.03414 0.30255 -0.00074 0.16873 -0.05709 166 3PZ -0.01236 0.03397 0.03945 -0.06196 0.00959 167 4XX 0.00245 0.04545 0.01090 0.03857 -0.01344 168 4YY 0.01098 -0.05469 0.01421 -0.00264 -0.01467 169 4ZZ 0.00322 0.03126 0.02075 0.05612 -0.02414 170 4XY 0.00809 -0.01860 -0.00989 -0.02476 -0.00499 171 4XZ -0.01059 0.02245 -0.01678 0.01004 -0.04412 172 4YZ -0.01001 0.01940 -0.00168 0.00933 0.00589 173 22 O 1S 0.00763 0.01176 -0.00332 0.00122 0.00999 174 2S -0.03161 0.01778 -0.03796 0.12022 -0.12703 175 2PX -0.06628 -0.06808 -0.02296 -0.03462 -0.00834 176 2PY 0.03357 0.09707 0.04951 0.01887 -0.14506 177 2PZ -0.00617 0.05555 -0.06506 0.00263 0.10385 178 3S -0.11704 -0.38773 0.13513 -0.46279 0.35593 179 3PX -0.04175 0.08673 0.06188 -0.03895 0.04510 180 3PY -0.03421 -0.30256 -0.00180 -0.16862 0.05719 181 3PZ 0.01241 0.03391 -0.03921 -0.06224 0.00981 182 4XX -0.00246 0.04548 -0.01075 0.03853 -0.01345 183 4YY -0.01097 -0.05459 -0.01442 -0.00267 -0.01466 184 4ZZ -0.00324 0.03132 -0.02068 0.05608 -0.02415 185 4XY 0.00807 0.01865 -0.00986 0.02480 0.00497 186 4XZ 0.01060 0.02241 0.01685 0.01013 -0.04414 187 4YZ -0.01001 -0.01945 -0.00174 -0.00941 -0.00586 188 23 H 1S -0.00004 0.00220 -0.00012 0.18019 -0.09660 189 2S 0.00003 -0.02055 -0.00010 0.10352 -0.07295 71 72 73 74 75 V V V V V Eigenvalues -- 0.52269 0.54234 0.54443 0.55283 0.56182 1 1 C 1S -0.00370 0.00702 0.00581 -0.00737 -0.03956 2 2S -0.15085 0.01233 0.15593 0.06733 -0.06040 3 2PX -0.09104 -0.03621 0.18112 0.08483 -0.07430 4 2PY 0.19865 -0.02564 -0.07169 -0.06760 -0.25154 5 2PZ 0.03724 -0.02607 0.11039 0.29641 -0.10618 6 3S 0.38245 -0.33224 -0.22417 -0.09333 0.78792 7 3PX -0.00927 0.15215 -0.12442 0.06683 -0.42588 8 3PY -0.23833 0.24317 0.15459 0.14110 0.31737 9 3PZ -0.04096 -0.10675 -0.12491 -0.29700 0.51372 10 4XX 0.02423 0.00654 -0.00114 0.00946 0.02251 11 4YY -0.04822 -0.00994 0.03587 0.02170 -0.06174 12 4ZZ 0.00357 0.00299 0.00876 -0.03360 -0.00142 13 4XY 0.01061 0.00401 0.01016 -0.03083 0.00324 14 4XZ 0.00445 0.00196 -0.02129 0.04193 0.03482 15 4YZ 0.00393 -0.00487 -0.02104 0.01781 -0.00904 16 2 C 1S -0.00372 -0.00701 0.00576 -0.00738 0.03953 17 2S -0.15085 -0.01259 0.15587 0.06730 0.06059 18 2PX -0.09096 0.03600 0.18113 0.08487 0.07437 19 2PY -0.19884 -0.02569 0.07187 0.06727 -0.25203 20 2PZ 0.03708 0.02572 0.11051 0.29651 0.10626 21 3S 0.38327 0.33279 -0.22314 -0.09292 -0.78792 22 3PX -0.01031 -0.15228 -0.12504 0.06668 0.42581 23 3PY 0.23773 0.24309 -0.15480 -0.14037 0.31857 24 3PZ -0.03990 0.10734 -0.12463 -0.29712 -0.51359 25 4XX 0.02423 -0.00652 -0.00112 0.00942 -0.02253 26 4YY -0.04822 0.00990 0.03576 0.02176 0.06175 27 4ZZ 0.00356 -0.00298 0.00880 -0.03365 0.00144 28 4XY -0.01057 0.00399 -0.01015 0.03077 0.00321 29 4XZ 0.00444 -0.00197 -0.02127 0.04198 -0.03479 30 4YZ -0.00400 -0.00488 0.02107 -0.01770 -0.00893 31 3 C 1S 0.01107 0.00801 0.00093 0.00432 -0.01560 32 2S 0.05304 -0.05964 -0.04823 0.03016 0.04675 33 2PX -0.13076 0.08837 0.09574 -0.02956 0.36725 34 2PY 0.08096 -0.08416 -0.13762 0.04786 -0.07468 35 2PZ -0.14759 -0.06419 0.00632 0.04374 -0.02985 36 3S -0.44071 -0.05638 0.22822 0.14003 1.05724 37 3PX 0.17307 -0.16656 -0.05644 0.11787 -0.25355 38 3PY -0.41263 -0.01979 0.31818 0.15379 0.73717 39 3PZ 0.45934 -0.06917 -0.00079 -0.00329 -0.31018 40 4XX 0.01521 -0.00038 -0.01093 0.01733 0.00238 41 4YY 0.01848 -0.00192 0.03454 -0.04333 0.00834 42 4ZZ -0.01920 -0.00185 -0.02410 0.04414 0.00495 43 4XY 0.00771 -0.00445 -0.01516 -0.00950 0.00496 44 4XZ 0.00526 0.00135 -0.00485 -0.02838 -0.03312 45 4YZ -0.03813 0.01012 0.01448 0.00429 0.02586 46 4 C 1S 0.00216 -0.00610 0.00137 -0.00055 -0.00225 47 2S -0.12845 0.02508 -0.02689 0.13411 0.09968 48 2PX 0.02229 0.08692 0.16674 0.22781 0.03865 49 2PY 0.05012 0.06492 -0.09343 0.15936 -0.05145 50 2PZ 0.29379 -0.09601 -0.01556 -0.27930 -0.17837 51 3S 0.15325 -0.11714 -0.15355 -0.09473 -0.51783 52 3PX -0.05087 0.12232 -0.18535 -0.29366 -0.26764 53 3PY 0.01687 -0.08900 0.11667 -0.22660 -0.29035 54 3PZ -0.35052 -0.06316 0.03766 0.34278 0.41381 55 4XX 0.00310 0.01228 -0.00166 -0.04278 -0.00372 56 4YY -0.01092 -0.00872 -0.02270 0.05145 0.00311 57 4ZZ -0.01400 -0.01240 0.00780 0.01876 -0.00228 58 4XY -0.01381 0.00184 -0.00790 -0.02442 -0.00096 59 4XZ 0.03095 0.00298 0.02116 0.01444 0.00810 60 4YZ 0.00142 -0.00267 -0.03166 0.01273 -0.00487 61 5 C 1S 0.00217 0.00612 0.00137 -0.00055 0.00222 62 2S -0.12857 -0.02541 -0.02685 0.13406 -0.09950 63 2PX 0.02252 -0.08710 0.16671 0.22791 -0.03853 64 2PY -0.05040 0.06467 0.09359 -0.15879 -0.05104 65 2PZ 0.29374 0.09683 -0.01540 -0.27937 0.17778 66 3S 0.15333 0.11778 -0.15366 -0.09454 0.51692 67 3PX -0.05106 -0.12229 -0.18551 -0.29402 0.26787 68 3PY -0.01590 -0.08922 -0.11647 0.22573 -0.29065 69 3PZ -0.35102 0.06225 0.03746 0.34306 -0.41360 70 4XX 0.00309 -0.01225 -0.00168 -0.04282 0.00376 71 4YY -0.01091 0.00867 -0.02276 0.05152 -0.00317 72 4ZZ -0.01403 0.01239 0.00788 0.01874 0.00226 73 4XY 0.01379 0.00187 0.00789 0.02433 -0.00097 74 4XZ 0.03098 -0.00294 0.02116 0.01446 -0.00810 75 4YZ -0.00138 -0.00273 0.03164 -0.01267 -0.00485 76 6 C 1S 0.01105 -0.00804 0.00090 0.00431 0.01568 77 2S 0.05310 0.05991 -0.04816 0.03024 -0.04683 78 2PX -0.13070 -0.08862 0.09592 -0.02960 -0.36691 79 2PY -0.08087 -0.08461 0.13758 -0.04800 -0.07459 80 2PZ -0.14796 0.06403 0.00642 0.04372 0.02984 81 3S -0.44008 0.05529 0.22912 0.14009 -1.05684 82 3PX 0.17381 0.16716 -0.05622 0.11802 0.25232 83 3PY 0.41177 -0.01888 -0.31863 -0.15375 0.73659 84 3PZ 0.45932 0.06965 -0.00171 -0.00331 0.31134 85 4XX 0.01521 0.00041 -0.01094 0.01732 -0.00242 86 4YY 0.01840 0.00190 0.03459 -0.04331 -0.00833 87 4ZZ -0.01911 0.00183 -0.02414 0.04413 -0.00484 88 4XY -0.00771 -0.00446 0.01514 0.00956 0.00486 89 4XZ 0.00523 -0.00132 -0.00484 -0.02836 0.03301 90 4YZ 0.03818 0.01017 -0.01439 -0.00443 0.02582 91 7 H 1S -0.03630 -0.00589 0.12849 -0.23670 -0.16674 92 2S -0.04956 -0.12691 -0.07767 0.06139 0.13151 93 8 H 1S -0.03634 0.00588 0.12830 -0.23672 0.16676 94 2S -0.04928 0.12687 -0.07745 0.06152 -0.13158 95 9 H 1S 0.03033 0.03200 0.14809 -0.18545 0.10030 96 2S -0.13306 -0.05527 0.02597 0.24922 0.22673 97 10 H 1S -0.03440 0.03280 -0.00679 -0.21361 -0.07849 98 2S -0.03303 0.20093 0.04975 0.06928 -0.20088 99 11 H 1S -0.03431 -0.03278 -0.00687 -0.21361 0.07860 100 2S -0.03308 -0.20129 0.04951 0.06911 0.20103 101 12 H 1S 0.03037 -0.03213 0.14813 -0.18546 -0.09979 102 2S -0.13296 0.05497 0.02615 0.24927 -0.22679 103 13 H 1S 0.08772 0.00013 0.14806 -0.00327 -0.06005 104 2S -0.06850 0.01374 -0.03735 -0.01865 -0.04749 105 14 H 1S 0.08770 -0.00002 0.14799 -0.00325 0.06014 106 2S -0.06848 -0.01380 -0.03737 -0.01871 0.04755 107 15 C 1S -0.00228 0.04533 -0.01505 -0.01010 -0.01364 108 2S 0.00027 -0.08370 -0.11170 0.16019 -0.00895 109 2PX -0.34217 -0.10807 0.09975 -0.23110 -0.42499 110 2PY 0.00762 0.20157 0.22834 0.06811 0.08624 111 2PZ -0.17967 -0.03292 0.00608 0.05534 0.02711 112 3S -0.03581 -0.71936 -0.16700 -0.19787 0.35970 113 3PX 0.50888 0.58322 -0.33266 0.34524 0.92264 114 3PY -0.06433 0.45090 -0.52547 -0.05354 -0.13243 115 3PZ 0.20774 -0.16054 0.07877 -0.13607 0.12776 116 4XX -0.02194 -0.01113 -0.00978 0.00245 -0.01407 117 4YY -0.00031 0.02736 -0.03333 0.01393 0.00961 118 4ZZ 0.01069 -0.01093 0.01440 -0.01078 -0.02347 119 4XY 0.02456 0.01222 -0.03404 0.03324 -0.00603 120 4XZ 0.00263 -0.01404 0.02235 -0.00147 0.02436 121 4YZ -0.02620 -0.01555 -0.00063 0.00195 -0.00141 122 16 C 1S -0.00225 -0.04527 -0.01514 -0.01013 0.01362 123 2S 0.00033 0.08364 -0.11161 0.16025 0.00908 124 2PX -0.34212 0.10770 0.09947 -0.23101 0.42509 125 2PY -0.00754 0.20212 -0.22804 -0.06820 0.08604 126 2PZ -0.17978 0.03243 0.00596 0.05533 -0.02680 127 3S -0.03669 0.71991 -0.16559 -0.19723 -0.36015 128 3PX 0.50899 -0.58242 -0.33271 0.34470 -0.92287 129 3PY 0.06409 0.44963 0.52607 0.05414 -0.13187 130 3PZ 0.20729 0.16165 0.07953 -0.13573 -0.12806 131 4XX -0.02193 0.01114 -0.00978 0.00246 0.01405 132 4YY -0.00034 -0.02730 -0.03337 0.01394 -0.00961 133 4ZZ 0.01073 0.01093 0.01439 -0.01079 0.02348 134 4XY -0.02458 0.01216 0.03405 -0.03322 -0.00598 135 4XZ 0.00257 0.01400 0.02244 -0.00149 -0.02434 136 4YZ 0.02620 -0.01556 0.00055 -0.00194 -0.00145 137 17 C 1S -0.00430 0.00003 -0.02089 -0.00997 -0.00002 138 2S -0.00623 -0.00034 0.19055 0.05733 0.00016 139 2PX -0.07742 -0.00038 0.27744 0.04089 0.00012 140 2PY 0.00068 -0.85996 -0.00061 -0.00028 0.21123 141 2PZ -0.30449 -0.00002 -0.41900 -0.01440 -0.00008 142 3S -0.03775 0.00042 -0.25262 -0.02277 -0.00015 143 3PX 0.24299 0.00090 -0.77608 0.08626 -0.00030 144 3PY -0.00119 1.53170 0.00097 0.00056 -0.44510 145 3PZ 0.60676 -0.00032 1.23886 0.03748 0.00039 146 4XX 0.02951 0.00000 0.02569 0.00330 0.00001 147 4YY -0.02036 0.00005 -0.03443 0.00823 -0.00002 148 4ZZ -0.03647 -0.00001 -0.03383 -0.01790 -0.00001 149 4XY -0.00003 0.04095 0.00007 0.00000 -0.02135 150 4XZ 0.01455 0.00005 -0.02978 0.02056 -0.00002 151 4YZ 0.00003 -0.03904 -0.00004 0.00000 0.01819 152 18 H 1S 0.12255 -0.12185 -0.06005 -0.05650 0.00669 153 2S 0.02862 0.32011 0.32819 -0.08044 0.00084 154 19 H 1S -0.11603 0.00025 -0.32327 -0.04151 -0.00015 155 2S -0.17724 0.00030 -0.43435 -0.05807 -0.00026 156 20 H 1S 0.12253 0.12226 -0.05976 -0.05647 -0.00686 157 2S 0.02881 -0.32049 0.32756 -0.08066 -0.00051 158 21 O 1S -0.00395 -0.00598 0.00236 0.00156 0.00235 159 2S -0.07648 0.11417 -0.14409 -0.08066 -0.04483 160 2PX -0.10729 -0.01030 0.01014 -0.07983 -0.07911 161 2PY 0.08935 -0.20227 0.12421 0.05886 0.12304 162 2PZ -0.09549 0.03816 -0.09490 -0.00166 0.03266 163 3S 0.34621 -0.38444 0.52308 0.30832 0.39306 164 3PX -0.01703 0.23571 -0.02517 0.05682 -0.07543 165 3PY -0.11041 0.05904 -0.14245 -0.06657 -0.07924 166 3PZ -0.13744 -0.25036 0.00841 -0.05772 -0.03460 167 4XX -0.02387 0.02192 -0.04100 -0.00808 0.00410 168 4YY -0.00682 0.00452 -0.00176 -0.02091 -0.00608 169 4ZZ -0.02255 0.02599 -0.04454 -0.01555 0.00865 170 4XY -0.01356 -0.05687 0.01543 -0.00881 0.00471 171 4XZ -0.01840 0.01739 -0.01104 -0.03146 -0.04764 172 4YZ 0.00292 0.04997 -0.02373 0.00737 0.00644 173 22 O 1S -0.00395 0.00597 0.00237 0.00157 -0.00235 174 2S -0.07641 -0.11381 -0.14438 -0.08071 0.04469 175 2PX -0.10728 0.01027 0.01007 -0.07981 0.07906 176 2PY -0.08901 -0.20195 -0.12461 -0.05901 0.12290 177 2PZ -0.09552 -0.03834 -0.09502 -0.00168 -0.03257 178 3S 0.34569 0.38312 0.52428 0.30844 -0.39235 179 3PX -0.01672 -0.23581 -0.02565 0.05655 0.07558 180 3PY 0.11038 0.05845 0.14267 0.06665 -0.07907 181 3PZ -0.13763 0.25028 0.00888 -0.05750 0.03453 182 4XX -0.02389 -0.02182 -0.04104 -0.00810 -0.00410 183 4YY -0.00683 -0.00459 -0.00183 -0.02089 0.00607 184 4ZZ -0.02254 -0.02583 -0.04456 -0.01556 -0.00870 185 4XY 0.01364 -0.05682 -0.01553 0.00879 0.00466 186 4XZ -0.01833 -0.01736 -0.01113 -0.03148 0.04759 187 4YZ -0.00298 0.04993 0.02383 -0.00735 0.00649 188 23 H 1S 0.12792 0.00022 -0.11610 0.05479 -0.00008 189 2S 0.13114 0.00017 -0.08756 0.05260 0.00000 76 77 78 79 80 V V V V V Eigenvalues -- 0.57468 0.60549 0.61899 0.63679 0.64624 1 1 C 1S 0.02099 -0.01793 -0.01739 -0.01114 -0.03918 2 2S -0.03455 0.14876 -0.14826 -0.11206 0.04573 3 2PX 0.18535 0.04448 -0.42904 0.27116 0.13777 4 2PY -0.29146 0.07008 0.02753 0.09815 -0.18167 5 2PZ -0.12674 0.25531 -0.19860 0.24756 0.08259 6 3S -0.07795 -0.22932 0.43125 0.60683 0.16775 7 3PX -0.17189 -0.11881 0.42027 -0.56418 -0.44311 8 3PY 0.32801 0.28707 0.08106 -0.17901 0.07335 9 3PZ 0.00135 -0.07504 0.19063 -0.01050 0.16181 10 4XX -0.00109 -0.00500 -0.00281 -0.03401 -0.02021 11 4YY 0.03069 0.00894 -0.01522 -0.02861 -0.04154 12 4ZZ -0.00804 0.00466 -0.03586 0.04573 0.02858 13 4XY -0.01557 0.00202 0.00165 -0.04489 0.01283 14 4XZ -0.01315 0.01796 0.04544 0.00030 0.02528 15 4YZ 0.02104 -0.00071 0.04357 0.01247 -0.00435 16 2 C 1S 0.02108 0.01790 -0.01744 -0.01103 0.03920 17 2S -0.03452 -0.14906 -0.14807 -0.11202 -0.04559 18 2PX 0.18532 -0.04491 -0.42890 0.27083 -0.13859 19 2PY 0.29135 0.07023 -0.02745 -0.09873 -0.18148 20 2PZ -0.12628 -0.25527 -0.19819 0.24730 -0.08355 21 3S -0.07967 0.22998 0.43117 0.60557 -0.16916 22 3PX -0.17071 0.11904 0.41990 -0.56258 0.44475 23 3PY -0.32776 0.28707 -0.08144 0.17864 0.07341 24 3PZ -0.00016 0.07550 0.19028 -0.01122 -0.16166 25 4XX -0.00113 0.00498 -0.00281 -0.03398 0.02028 26 4YY 0.03084 -0.00898 -0.01514 -0.02844 0.04161 27 4ZZ -0.00808 -0.00469 -0.03596 0.04563 -0.02872 28 4XY 0.01557 0.00204 -0.00171 0.04492 0.01271 29 4XZ -0.01318 -0.01788 0.04551 0.00031 -0.02524 30 4YZ -0.02100 -0.00076 -0.04351 -0.01259 -0.00423 31 3 C 1S -0.04636 -0.02620 0.01410 0.01256 0.00101 32 2S 0.03251 -0.00666 -0.11809 0.11273 -0.02846 33 2PX -0.12982 -0.05004 0.03066 0.15874 0.00070 34 2PY 0.12520 0.10276 0.01958 0.20489 0.01471 35 2PZ -0.07618 -0.18476 0.06712 0.17100 -0.47626 36 3S -0.15152 -0.31885 0.20938 -0.69127 0.47142 37 3PX 0.44471 0.45059 -0.23779 -0.33597 0.07746 38 3PY 0.00300 -0.30587 -0.18122 -1.03666 0.25360 39 3PZ 0.00238 -0.14163 0.02332 -0.00424 0.67643 40 4XX 0.02055 0.02115 0.01120 0.04991 -0.01350 41 4YY -0.03097 -0.03323 -0.04551 -0.02832 0.01773 42 4ZZ -0.03579 -0.02672 0.03476 -0.00278 -0.00487 43 4XY -0.04088 -0.02579 -0.01113 0.02040 -0.02181 44 4XZ 0.05638 0.04830 -0.02311 0.01902 -0.01278 45 4YZ -0.01870 -0.03572 -0.00863 0.02273 -0.00156 46 4 C 1S 0.01558 -0.00150 -0.00881 -0.00151 -0.03159 47 2S -0.10462 -0.10799 -0.00443 -0.02659 0.29245 48 2PX 0.04318 -0.08065 0.12330 -0.16150 0.07563 49 2PY 0.31557 0.01007 -0.18194 -0.23186 0.42783 50 2PZ 0.29906 0.36418 -0.02966 0.13732 -0.03995 51 3S 0.32090 0.41314 -0.11773 -0.07523 -1.22645 52 3PX -0.14541 0.16687 -0.14386 0.36617 -0.21094 53 3PY -0.46829 -0.09157 0.31505 0.59760 -0.97576 54 3PZ -0.31324 -0.99078 0.10476 -0.48140 0.28475 55 4XX -0.01736 0.02034 0.00492 0.04333 0.03415 56 4YY 0.03124 -0.00702 -0.02413 -0.05763 -0.04427 57 4ZZ -0.00011 -0.01719 0.00446 0.00670 -0.00150 58 4XY -0.01916 -0.00254 -0.01481 -0.00268 0.00479 59 4XZ 0.00449 0.01019 0.02305 0.00630 0.02427 60 4YZ 0.00808 -0.00238 0.02782 0.05110 -0.02144 61 5 C 1S 0.01558 0.00149 -0.00882 -0.00144 0.03159 62 2S -0.10473 0.10796 -0.00447 -0.02723 -0.29252 63 2PX 0.04338 0.08085 0.12316 -0.16194 -0.07531 64 2PY -0.31604 0.01106 0.18172 0.23229 0.42716 65 2PZ 0.29878 -0.36428 -0.02901 0.13764 0.04020 66 3S 0.32151 -0.41349 -0.11783 -0.07262 1.22672 67 3PX -0.14507 -0.16696 -0.14348 0.36734 0.21034 68 3PY 0.46815 -0.09375 -0.31452 -0.59839 -0.97375 69 3PZ -0.31324 0.99085 0.10324 -0.48250 -0.28471 70 4XX -0.01736 -0.02031 0.00495 0.04326 -0.03427 71 4YY 0.03127 0.00693 -0.02411 -0.05744 0.04445 72 4ZZ -0.00013 0.01721 0.00438 0.00661 0.00144 73 4XY 0.01910 -0.00252 0.01481 0.00276 0.00478 74 4XZ 0.00450 -0.01014 0.02310 0.00624 -0.02426 75 4YZ -0.00805 -0.00242 -0.02783 -0.05124 -0.02125 76 6 C 1S -0.04631 0.02624 0.01407 0.01255 -0.00103 77 2S 0.03244 0.00637 -0.11812 0.11275 0.02799 78 2PX -0.13026 0.05005 0.03075 0.15883 -0.00121 79 2PY -0.12514 0.10257 -0.01976 -0.20497 0.01471 80 2PZ -0.07629 0.18506 0.06671 0.17203 0.47589 81 3S -0.15352 0.31935 0.20924 -0.69279 -0.46927 82 3PX 0.44479 -0.45081 -0.23758 -0.33703 -0.07668 83 3PY -0.00153 -0.30591 0.18129 1.03727 0.25161 84 3PZ 0.00291 0.14124 0.02347 -0.00465 -0.67609 85 4XX 0.02049 -0.02110 0.01122 0.04996 0.01338 86 4YY -0.03097 0.03324 -0.04556 -0.02835 -0.01767 87 4ZZ -0.03574 0.02667 0.03472 -0.00281 0.00487 88 4XY 0.04083 -0.02574 0.01123 -0.02043 -0.02174 89 4XZ 0.05646 -0.04834 -0.02305 0.01908 0.01271 90 4YZ 0.01876 -0.03575 0.00854 -0.02279 -0.00151 91 7 H 1S -0.00342 -0.05384 -0.27738 -0.11978 -0.11437 92 2S 0.00437 0.07041 0.03194 0.19786 0.16011 93 8 H 1S -0.00314 0.05344 -0.27753 -0.11949 0.11462 94 2S 0.00391 -0.07038 0.03209 0.19711 -0.16070 95 9 H 1S -0.26017 -0.16284 -0.12923 -0.07982 0.00920 96 2S 0.09740 -0.03099 0.00554 -0.40105 0.06681 97 10 H 1S -0.05621 0.05961 -0.12204 0.10607 -0.06766 98 2S -0.02831 -0.00382 0.00004 0.20506 -0.19122 99 11 H 1S -0.05604 -0.05975 -0.12194 0.10628 0.06728 100 2S -0.02773 0.00396 -0.00005 0.20533 0.19059 101 12 H 1S -0.26022 0.16277 -0.12944 -0.07999 -0.00900 102 2S 0.09690 0.03088 0.00555 -0.40132 -0.06575 103 13 H 1S 0.00575 -0.01135 -0.00397 0.05492 0.05707 104 2S 0.00855 -0.07799 -0.00856 0.14559 0.21591 105 14 H 1S 0.00586 0.01150 -0.00397 0.05493 -0.05710 106 2S 0.00864 0.07785 -0.00855 0.14518 -0.21629 107 15 C 1S -0.00242 0.01397 -0.01291 -0.00395 -0.00894 108 2S -0.28977 0.27487 -0.23765 -0.07751 0.12457 109 2PX 0.11115 -0.24783 0.18048 -0.01986 0.06899 110 2PY -0.04264 0.27905 0.04549 -0.14415 -0.18505 111 2PZ -0.11413 0.21640 -0.04819 -0.09296 -0.09996 112 3S 0.55299 -0.71409 0.26997 0.48507 -0.74198 113 3PX -0.21074 0.65935 -0.21963 -0.03968 -0.31488 114 3PY 0.12440 -0.40044 -0.13151 0.45387 0.84493 115 3PZ 0.21000 -0.55831 0.02938 0.04699 -0.10634 116 4XX 0.01660 -0.02736 -0.02979 0.02379 0.04141 117 4YY -0.03308 0.05325 -0.03423 0.01476 -0.03358 118 4ZZ -0.00418 -0.00782 0.00774 -0.03242 0.00377 119 4XY -0.00822 0.00259 -0.02019 -0.00424 0.00331 120 4XZ 0.01693 -0.00071 0.01726 -0.00246 0.00242 121 4YZ 0.03496 -0.00636 0.03065 0.05276 0.00870 122 16 C 1S -0.00239 -0.01398 -0.01291 -0.00389 0.00894 123 2S -0.28989 -0.27513 -0.23726 -0.07781 -0.12464 124 2PX 0.11166 0.24780 0.18015 -0.02036 -0.06881 125 2PY 0.04298 0.27939 -0.04557 0.14332 -0.18565 126 2PZ -0.11418 -0.21634 -0.04804 -0.09240 0.10013 127 3S 0.55207 0.71455 0.26862 0.48671 0.74079 128 3PX -0.21157 -0.65934 -0.21894 -0.03768 0.31461 129 3PY -0.12549 -0.40124 0.13110 -0.45124 0.84638 130 3PZ 0.20957 0.55811 0.02893 0.04659 0.10672 131 4XX 0.01661 0.02732 -0.02979 0.02362 -0.04150 132 4YY -0.03308 -0.05326 -0.03415 0.01500 0.03348 133 4ZZ -0.00421 0.00778 0.00769 -0.03251 -0.00367 134 4XY 0.00820 0.00263 0.02018 0.00426 0.00330 135 4XZ 0.01688 0.00071 0.01730 -0.00245 -0.00238 136 4YZ -0.03499 -0.00648 -0.03069 -0.05267 0.00885 137 17 C 1S 0.00466 -0.00001 -0.00418 -0.00218 0.00000 138 2S -0.06289 0.00008 -0.06887 -0.07580 0.00010 139 2PX 0.04754 0.00009 -0.01907 -0.02628 0.00000 140 2PY 0.00039 0.01231 -0.00003 -0.00005 -0.00269 141 2PZ 0.01034 -0.00004 -0.12371 -0.03509 -0.00006 142 3S 0.08094 -0.00007 0.22549 0.14312 -0.00015 143 3PX -0.32477 -0.00029 -0.14573 0.01435 -0.00001 144 3PY -0.00084 0.02456 -0.00003 -0.00008 -0.07903 145 3PZ 0.07603 0.00039 0.54209 0.14771 0.00021 146 4XX 0.00809 0.00001 0.01860 -0.00696 0.00003 147 4YY -0.00965 0.00000 0.00152 0.02448 -0.00003 148 4ZZ 0.00177 -0.00001 -0.02913 -0.02350 0.00001 149 4XY -0.00001 -0.02349 0.00003 0.00003 0.01404 150 4XZ -0.02426 -0.00004 -0.03068 -0.01743 0.00002 151 4YZ 0.00002 0.01306 -0.00001 0.00001 0.00502 152 18 H 1S -0.08875 -0.09527 -0.13796 -0.22917 0.17966 153 2S 0.03307 0.04661 0.10723 -0.17976 0.27238 154 19 H 1S -0.05598 -0.00017 -0.21427 -0.11973 0.00003 155 2S -0.02034 -0.00019 -0.26687 -0.05883 -0.00016 156 20 H 1S -0.08873 0.09493 -0.13793 -0.22997 -0.17930 157 2S 0.03337 -0.04648 0.10744 -0.18027 -0.27165 158 21 O 1S 0.00409 -0.00690 0.00146 0.00696 0.00341 159 2S -0.01000 0.01795 -0.07145 -0.07665 -0.04169 160 2PX 0.05577 -0.08029 -0.01993 -0.02214 0.02443 161 2PY -0.08090 0.12691 -0.08270 -0.14761 -0.03747 162 2PZ -0.03661 0.04687 -0.08773 -0.02389 0.04094 163 3S -0.18960 0.50392 0.06019 -0.08203 -0.04200 164 3PX -0.09455 0.18597 -0.00237 -0.06886 -0.04851 165 3PY 0.05407 -0.09669 0.05601 0.04558 -0.03670 166 3PZ 0.09110 -0.12724 0.01959 0.05558 0.04672 167 4XX -0.02204 0.04660 -0.02071 -0.03145 -0.03338 168 4YY 0.00080 -0.00586 -0.02446 -0.02900 -0.00032 169 4ZZ 0.00311 0.00773 -0.02404 -0.01840 -0.00352 170 4XY 0.01179 -0.01923 0.01042 0.01827 0.00141 171 4XZ 0.03312 -0.06066 0.02442 0.00962 0.01229 172 4YZ -0.00506 0.01500 -0.01275 -0.00406 -0.00316 173 22 O 1S 0.00409 0.00690 0.00145 0.00693 -0.00343 174 2S -0.00989 -0.01807 -0.07145 -0.07651 0.04186 175 2PX 0.05589 0.08023 -0.02009 -0.02235 -0.02444 176 2PY 0.08128 0.12710 0.08255 0.14738 -0.03784 177 2PZ -0.03657 -0.04688 -0.08763 -0.02397 -0.04094 178 3S -0.19046 -0.50367 0.06084 -0.08130 0.04235 179 3PX -0.09435 -0.18595 -0.00221 -0.06849 0.04871 180 3PY -0.05433 -0.09674 -0.05579 -0.04561 -0.03650 181 3PZ 0.09097 0.12725 0.01950 0.05532 -0.04691 182 4XX -0.02202 -0.04662 -0.02066 -0.03131 0.03346 183 4YY 0.00081 0.00581 -0.02449 -0.02903 0.00040 184 4ZZ 0.00310 -0.00777 -0.02402 -0.01837 0.00356 185 4XY -0.01178 -0.01932 -0.01041 -0.01825 0.00147 186 4XZ 0.03321 0.06065 0.02433 0.00952 -0.01232 187 4YZ 0.00504 0.01505 0.01275 0.00405 -0.00316 188 23 H 1S -0.07812 -0.00010 -0.07370 -0.06629 0.00012 189 2S -0.16618 0.00001 -0.02021 0.04136 -0.00002 81 82 83 84 85 V V V V V Eigenvalues -- 0.67781 0.68829 0.70862 0.72263 0.74506 1 1 C 1S -0.04735 -0.03154 -0.02873 0.01460 -0.02476 2 2S 0.13018 -0.06958 -0.15337 0.09963 0.14592 3 2PX -0.40769 0.30408 0.06694 0.09305 0.28338 4 2PY -0.22619 -0.12036 0.23321 -0.10837 -0.08114 5 2PZ -0.25073 0.10131 0.20131 0.02098 0.25061 6 3S -0.60497 0.39482 -0.38309 0.45511 -0.30269 7 3PX 0.75293 -0.70144 -0.01427 -0.38559 -0.83306 8 3PY 0.36796 -0.23691 -0.36762 0.26774 0.05456 9 3PZ 0.37904 0.02716 -0.48201 -0.01637 -0.47850 10 4XX 0.01683 -0.01273 -0.02251 0.01211 0.00155 11 4YY -0.04799 -0.01647 -0.03844 0.02656 -0.01474 12 4ZZ -0.01952 -0.00297 -0.00621 0.00014 0.01593 13 4XY -0.00143 -0.00876 0.02994 -0.03887 0.01244 14 4XZ 0.05011 0.03023 0.06043 -0.03090 0.00989 15 4YZ -0.00651 0.00990 -0.03260 0.01909 -0.00719 16 2 C 1S 0.04737 0.03150 -0.02880 0.01463 0.02470 17 2S -0.13008 0.06936 -0.15330 0.09960 -0.14590 18 2PX 0.40770 -0.30421 0.06792 0.09270 -0.28333 19 2PY -0.22616 -0.12073 -0.23313 0.10831 -0.08133 20 2PZ 0.25026 -0.10132 0.20143 0.02103 -0.25037 21 3S 0.60501 -0.39580 -0.38291 0.45477 0.30183 22 3PX -0.75296 0.70212 -0.01619 -0.38455 0.83307 23 3PY 0.36783 -0.23596 0.36867 -0.26825 0.05514 24 3PZ -0.37835 -0.02818 -0.48204 -0.01684 0.47797 25 4XX -0.01682 0.01273 -0.02249 0.01209 -0.00162 26 4YY 0.04803 0.01637 -0.03858 0.02665 0.01474 27 4ZZ 0.01951 0.00296 -0.00612 0.00009 -0.01593 28 4XY -0.00141 -0.00883 -0.03001 0.03890 0.01241 29 4XZ -0.05014 -0.03016 0.06042 -0.03086 -0.00979 30 4YZ -0.00651 0.00998 0.03257 -0.01906 -0.00714 31 3 C 1S -0.01486 0.00378 0.02265 0.00056 0.00014 32 2S 0.23463 0.07657 -0.27916 -0.10585 0.09722 33 2PX 0.16707 0.00376 -0.35162 -0.08754 0.33212 34 2PY 0.17332 0.16960 -0.27917 0.09168 -0.05520 35 2PZ -0.05633 -0.02901 -0.08508 -0.63554 0.09474 36 3S -0.99629 0.07085 0.63928 0.41444 -0.02837 37 3PX 0.01038 -0.15645 0.92149 -0.16682 -0.61333 38 3PY -0.64722 -0.28503 0.59607 -0.21493 0.14395 39 3PZ 0.15869 0.00406 0.17910 1.56094 -0.17579 40 4XX 0.03995 -0.00722 0.00257 -0.00474 -0.00576 41 4YY -0.01358 0.02152 0.01191 -0.04211 -0.01848 42 4ZZ -0.03019 -0.01242 -0.00405 0.03006 0.03234 43 4XY 0.00461 0.00978 -0.00073 -0.01692 0.01528 44 4XZ 0.02744 -0.02300 -0.02025 0.00633 -0.00074 45 4YZ 0.00318 -0.03627 -0.00770 0.01616 0.00998 46 4 C 1S 0.00799 0.02504 -0.00228 -0.02535 -0.00464 47 2S -0.16505 -0.26116 -0.04178 0.13677 0.02138 48 2PX -0.08388 0.04523 0.07842 0.04939 -0.09248 49 2PY -0.01308 -0.47071 -0.02251 -0.30066 0.00069 50 2PZ 0.26590 0.15508 -0.15209 -0.15054 -0.06767 51 3S 0.56663 0.90129 0.05200 -1.05332 0.01735 52 3PX 0.25715 0.05303 -0.28970 -0.18084 0.25459 53 3PY 0.32810 1.37115 -0.12731 0.70344 0.00536 54 3PZ -0.93245 -0.64911 0.37104 0.49636 0.28416 55 4XX 0.00530 -0.01004 -0.01133 0.03565 -0.00352 56 4YY -0.00155 0.04255 0.00394 -0.01057 -0.00006 57 4ZZ -0.00691 -0.02919 -0.00002 -0.05459 -0.00039 58 4XY -0.00211 0.00166 -0.01253 0.03227 -0.00036 59 4XZ 0.00643 0.01829 0.01279 0.00438 -0.01384 60 4YZ -0.00106 0.00023 -0.04778 -0.00450 0.00444 61 5 C 1S -0.00799 -0.02502 -0.00225 -0.02535 0.00465 62 2S 0.16505 0.26099 -0.04207 0.13690 -0.02135 63 2PX 0.08390 -0.04460 0.07847 0.04903 0.09245 64 2PY -0.01265 -0.47081 0.02341 0.30063 0.00064 65 2PZ -0.26591 -0.15566 -0.15195 -0.15027 0.06763 66 3S -0.56676 -0.90073 0.05277 -1.05375 -0.01693 67 3PX -0.25740 -0.05491 -0.28958 -0.18005 -0.25449 68 3PY 0.32669 1.37115 0.12457 -0.70324 0.00569 69 3PZ 0.93290 0.65104 0.37074 0.49600 -0.28437 70 4XX -0.00529 0.00997 -0.01133 0.03570 0.00352 71 4YY 0.00154 -0.04251 0.00391 -0.01064 0.00006 72 4ZZ 0.00690 0.02921 0.00001 -0.05455 0.00041 73 4XY -0.00208 0.00181 0.01249 -0.03223 -0.00040 74 4XZ -0.00640 -0.01826 0.01277 0.00434 0.01384 75 4YZ -0.00106 0.00022 0.04779 0.00456 0.00443 76 6 C 1S 0.01486 -0.00376 0.02266 0.00056 -0.00010 77 2S -0.23460 -0.07689 -0.27905 -0.10583 -0.09751 78 2PX -0.16697 -0.00449 -0.35162 -0.08744 -0.33245 79 2PY 0.17316 0.17008 0.27902 -0.09082 -0.05517 80 2PZ 0.05648 0.02928 -0.08490 -0.63555 -0.09451 81 3S 0.99642 -0.06993 0.63948 0.41405 0.02890 82 3PX -0.01035 0.15838 0.92114 -0.16696 0.61427 83 3PY -0.64704 -0.28644 -0.59583 0.21287 0.14411 84 3PZ -0.15939 -0.00461 0.17891 1.56105 0.17512 85 4XX -0.03996 0.00717 0.00254 -0.00473 0.00580 86 4YY 0.01358 -0.02136 0.01191 -0.04208 0.01845 87 4ZZ 0.03020 0.01233 -0.00401 0.03003 -0.03233 88 4XY 0.00462 0.00976 0.00072 0.01694 0.01527 89 4XZ -0.02744 0.02300 -0.02027 0.00637 0.00072 90 4YZ 0.00315 -0.03626 0.00777 -0.01628 0.01009 91 7 H 1S -0.17487 -0.12541 -0.08937 0.06722 -0.03635 92 2S 0.06327 0.34273 -0.05974 0.07148 0.11547 93 8 H 1S 0.17499 0.12541 -0.08963 0.06729 0.03605 94 2S -0.06335 -0.34312 -0.05918 0.07104 -0.11530 95 9 H 1S -0.07497 0.18612 0.04125 -0.09137 -0.06892 96 2S -0.09122 -0.10579 0.21178 -0.00667 0.08030 97 10 H 1S 0.06337 0.12390 -0.06958 0.00665 -0.05905 98 2S 0.17730 0.29974 -0.13167 -0.12677 0.04595 99 11 H 1S -0.06345 -0.12419 -0.06930 0.00656 0.05914 100 2S -0.17726 -0.30001 -0.13122 -0.12690 -0.04587 101 12 H 1S 0.07496 -0.18594 0.04150 -0.09151 0.06895 102 2S 0.09120 0.10628 0.21171 -0.00664 -0.08036 103 13 H 1S -0.09576 -0.16733 0.02207 -0.21140 0.01978 104 2S -0.16272 -0.29670 -0.20820 0.09523 0.09604 105 14 H 1S 0.09587 0.16758 0.02192 -0.21134 -0.01977 106 2S 0.16262 0.29638 -0.20859 0.09564 -0.09605 107 15 C 1S -0.00471 -0.01032 -0.00338 -0.01238 -0.00416 108 2S -0.10653 0.07428 -0.23191 -0.06350 -0.36535 109 2PX 0.28216 -0.04703 0.07007 0.03556 0.32935 110 2PY 0.01971 -0.18486 -0.12136 -0.03034 0.46123 111 2PZ 0.11067 -0.14666 -0.17549 0.11653 0.03595 112 3S 0.44243 -0.68046 0.78750 0.35989 2.12429 113 3PX -0.65986 -0.01181 -0.23611 0.09933 -1.11751 114 3PY -0.14825 0.94789 0.42409 0.18633 -1.35105 115 3PZ -0.13286 0.19007 0.46682 -0.11681 0.60226 116 4XX -0.01316 0.04525 0.03278 -0.02778 -0.01371 117 4YY 0.00340 -0.03741 -0.00984 -0.00419 0.06593 118 4ZZ -0.00410 -0.01085 -0.03339 0.01242 -0.02744 119 4XY -0.00605 0.00565 -0.03987 -0.01216 -0.01781 120 4XZ -0.00769 -0.00540 -0.00984 0.01249 0.00412 121 4YZ 0.00173 0.00872 -0.01073 0.01314 0.00665 122 16 C 1S 0.00472 0.01032 -0.00338 -0.01239 0.00415 123 2S 0.10671 -0.07451 -0.23204 -0.06331 0.36520 124 2PX -0.28238 0.04702 0.07001 0.03544 -0.32921 125 2PY 0.01971 -0.18501 0.12122 0.03062 0.46108 126 2PZ -0.11060 0.14630 -0.17570 0.11693 -0.03574 127 3S -0.44298 0.68082 0.78822 0.35833 -2.12382 128 3PX 0.66018 0.01154 -0.23631 0.10030 1.11716 129 3PY -0.14806 0.94813 -0.42380 -0.18739 -1.35028 130 3PZ 0.13251 -0.18864 0.46748 -0.11855 -0.60292 131 4XX 0.01315 -0.04521 0.03279 -0.02783 0.01380 132 4YY -0.00339 0.03736 -0.00980 -0.00424 -0.06598 133 4ZZ 0.00411 0.01083 -0.03340 0.01242 0.02742 134 4XY -0.00607 0.00563 0.03989 0.01215 -0.01782 135 4XZ 0.00768 0.00538 -0.00983 0.01252 -0.00412 136 4YZ 0.00173 0.00879 0.01074 -0.01313 0.00656 137 17 C 1S 0.00000 -0.00002 -0.01304 0.00775 0.00000 138 2S 0.00009 -0.00004 -0.05466 0.09208 -0.00005 139 2PX 0.00003 0.00011 0.06724 -0.07117 0.00011 140 2PY -0.04971 -0.11996 -0.00005 -0.00003 0.02842 141 2PZ 0.00002 0.00016 0.20817 -0.08736 0.00022 142 3S -0.00018 0.00013 0.14532 -0.21435 0.00006 143 3PX 0.00008 -0.00032 -0.39474 0.27999 -0.00043 144 3PY 0.10932 0.19863 0.00007 0.00009 -0.15244 145 3PZ -0.00016 -0.00038 -0.33270 0.18598 -0.00043 146 4XX 0.00000 -0.00002 -0.00367 0.01375 0.00003 147 4YY 0.00002 -0.00001 0.00332 0.02461 -0.00002 148 4ZZ 0.00000 0.00001 -0.01095 -0.00909 -0.00002 149 4XY 0.01351 0.01330 0.00002 0.00000 0.01917 150 4XZ 0.00002 -0.00002 -0.03945 0.00759 -0.00001 151 4YZ -0.00709 -0.01342 0.00000 -0.00001 -0.00026 152 18 H 1S 0.02870 0.19303 0.03955 -0.07260 0.06046 153 2S -0.03217 0.14904 -0.08344 -0.04568 -0.48335 154 19 H 1S 0.00007 -0.00005 -0.14810 -0.00146 -0.00011 155 2S 0.00014 0.00030 0.24807 -0.03820 0.00032 156 20 H 1S -0.02862 -0.19280 0.03967 -0.07264 -0.06037 157 2S 0.03221 -0.14880 -0.08395 -0.04494 0.48323 158 21 O 1S 0.00160 0.00611 0.01143 0.00191 0.00794 159 2S 0.04464 -0.01384 -0.01287 0.04082 0.06477 160 2PX 0.09079 0.05787 0.20933 -0.05393 0.09342 161 2PY -0.05281 -0.09923 -0.08883 -0.03734 -0.02698 162 2PZ 0.06582 0.10075 0.09149 -0.00007 0.04752 163 3S -0.31460 -0.20156 -0.44525 -0.08717 -0.64074 164 3PX -0.05610 -0.09558 -0.28487 -0.01524 -0.25162 165 3PY 0.07085 0.03266 0.12024 -0.00543 0.15902 166 3PZ 0.02777 -0.03716 0.06584 -0.00613 0.13172 167 4XX 0.00689 -0.02829 -0.04103 0.02549 0.01190 168 4YY 0.01111 0.01139 0.00423 0.00961 -0.00562 169 4ZZ 0.00351 -0.00116 0.01521 0.00683 0.03603 170 4XY 0.00091 -0.00321 0.00481 0.00374 0.02712 171 4XZ 0.01852 0.00537 0.02732 -0.00766 0.02343 172 4YZ -0.01848 0.01237 -0.01355 -0.01420 -0.04451 173 22 O 1S -0.00161 -0.00609 0.01144 0.00190 -0.00793 174 2S -0.04461 0.01377 -0.01279 0.04073 -0.06466 175 2PX -0.09089 -0.05759 0.20938 -0.05410 -0.09320 176 2PY -0.05281 -0.09921 0.08882 0.03714 -0.02709 177 2PZ -0.06587 -0.10080 0.09153 -0.00011 -0.04740 178 3S 0.31477 0.20122 -0.44572 -0.08619 0.64020 179 3PX 0.05621 0.09530 -0.28504 -0.01487 0.25133 180 3PY 0.07092 0.03249 -0.12042 0.00577 0.15916 181 3PZ -0.02778 0.03727 0.06585 -0.00614 -0.13156 182 4XX -0.00687 0.02824 -0.04101 0.02548 -0.01195 183 4YY -0.01109 -0.01142 0.00423 0.00957 0.00575 184 4ZZ -0.00353 0.00120 0.01527 0.00682 -0.03603 185 4XY 0.00092 -0.00318 -0.00486 -0.00369 0.02716 186 4XZ -0.01854 -0.00535 0.02734 -0.00769 -0.02338 187 4YZ -0.01850 0.01233 0.01356 0.01420 -0.04447 188 23 H 1S 0.00008 -0.00017 -0.23408 0.07245 0.00003 189 2S 0.00005 -0.00020 -0.23019 0.20864 -0.00044 86 87 88 89 90 V V V V V Eigenvalues -- 0.77135 0.77857 0.80106 0.80766 0.81613 1 1 C 1S 0.01652 0.01282 -0.00316 0.01293 -0.00690 2 2S -0.28335 -0.12395 -0.08866 0.06917 -0.03443 3 2PX 0.02793 0.05768 0.01002 -0.16201 0.07127 4 2PY -0.09250 -0.13746 0.44081 -0.08485 0.03898 5 2PZ -0.15378 -0.09365 0.09528 -0.00780 -0.01943 6 3S 0.38892 0.99588 1.14330 -0.10078 0.02402 7 3PX 0.06772 -0.24918 -0.73590 0.22864 -0.09509 8 3PY 0.27136 0.43981 -1.05569 0.06819 -0.03279 9 3PZ 0.13593 0.33349 0.22664 -0.07079 0.11209 10 4XX 0.00627 0.01617 -0.02266 0.01886 0.00598 11 4YY -0.01751 0.00632 0.06221 0.00378 -0.00384 12 4ZZ -0.01097 -0.01245 -0.03017 -0.00373 -0.01212 13 4XY 0.02110 -0.03054 0.00670 0.02694 -0.01051 14 4XZ -0.00352 -0.02101 0.02084 -0.02559 0.01427 15 4YZ -0.00773 0.04835 -0.01409 -0.02004 0.00781 16 2 C 1S 0.01651 0.01282 0.00319 0.01292 -0.00689 17 2S -0.28329 -0.12380 0.08918 0.06899 -0.03455 18 2PX 0.02763 0.05728 -0.01086 -0.16206 0.07123 19 2PY 0.09306 0.13752 0.44112 0.08419 -0.03905 20 2PZ -0.15387 -0.09351 -0.09466 -0.00739 -0.01972 21 3S 0.38814 0.99522 -1.14367 -0.09934 0.02515 22 3PX 0.06898 -0.24767 0.73709 0.22781 -0.09514 23 3PY -0.27208 -0.43973 -1.05511 -0.06638 0.03323 24 3PZ 0.13544 0.33253 -0.22824 -0.07144 0.11307 25 4XX 0.00630 0.01615 0.02272 0.01884 0.00597 26 4YY -0.01759 0.00647 -0.06213 0.00379 -0.00379 27 4ZZ -0.01095 -0.01257 0.03015 -0.00375 -0.01214 28 4XY -0.02106 0.03057 0.00671 -0.02690 0.01050 29 4XZ -0.00354 -0.02093 -0.02092 -0.02558 0.01427 30 4YZ 0.00769 -0.04834 -0.01420 0.02005 -0.00779 31 3 C 1S -0.00463 0.00187 -0.01844 -0.00522 0.00185 32 2S -0.12122 0.03075 0.14380 0.13215 0.01007 33 2PX 0.28828 0.32722 0.34941 -0.13737 0.06857 34 2PY -0.33565 0.07764 0.01460 0.13501 -0.07086 35 2PZ -0.07997 -0.15202 0.14925 -0.02729 0.05637 36 3S 0.06540 -0.43454 -0.14954 0.03714 -0.18899 37 3PX -0.29612 -0.85561 -0.29231 0.26711 -0.09328 38 3PY 0.73797 -0.44978 0.24615 -0.05086 0.10476 39 3PZ 0.27848 0.61903 -0.85720 0.10731 -0.12660 40 4XX -0.01669 -0.00349 0.00783 -0.01541 -0.01098 41 4YY 0.01874 0.00283 0.03484 0.01794 0.00086 42 4ZZ -0.00551 -0.01338 -0.04317 0.00385 0.01084 43 4XY -0.02091 -0.03491 -0.02429 0.01600 0.00163 44 4XZ 0.03510 0.00022 -0.00743 -0.00285 0.01102 45 4YZ 0.01485 0.01457 0.00003 -0.00176 0.00477 46 4 C 1S -0.00382 -0.00604 0.00301 0.01094 -0.00091 47 2S -0.11371 -0.10531 -0.06572 0.14139 -0.13414 48 2PX -0.09185 -0.04717 -0.06675 -0.01956 0.22869 49 2PY 0.03267 -0.12743 0.19333 0.03474 0.04463 50 2PZ -0.16194 -0.07163 0.08297 0.01037 -0.01107 51 3S 0.14581 -0.22544 -0.00704 -0.31315 0.37095 52 3PX 0.00594 0.24940 0.11129 -0.10856 -0.27467 53 3PY -0.25589 0.34266 -1.01565 0.10552 -0.18092 54 3PZ 0.57284 0.23021 -0.39510 -0.16529 0.07703 55 4XX -0.02278 -0.00079 -0.02968 0.01946 -0.00005 56 4YY 0.00532 -0.03619 -0.02295 -0.00091 -0.00471 57 4ZZ -0.00123 0.00755 0.04570 0.01037 -0.01615 58 4XY -0.03410 0.01146 -0.00938 -0.06615 0.05614 59 4XZ 0.01153 0.03423 0.05485 0.02052 -0.03936 60 4YZ -0.07806 -0.00847 -0.00353 -0.00912 0.00705 61 5 C 1S -0.00383 -0.00604 -0.00298 0.01099 -0.00091 62 2S -0.11362 -0.10548 0.06616 0.14096 -0.13407 63 2PX -0.09209 -0.04723 0.06688 -0.01983 0.22919 64 2PY -0.03269 0.12770 0.19349 -0.03529 -0.04442 65 2PZ -0.16166 -0.07135 -0.08239 0.01047 -0.01109 66 3S 0.14579 -0.22475 0.00554 -0.31253 0.37024 67 3PX 0.00658 0.24988 -0.11127 -0.10696 -0.27634 68 3PY 0.25520 -0.34399 -1.01694 -0.10299 0.18047 69 3PZ 0.57209 0.22917 0.39289 -0.16659 0.07764 70 4XX -0.02280 -0.00077 0.02980 0.01938 0.00003 71 4YY 0.00520 -0.03620 0.02294 -0.00093 -0.00476 72 4ZZ -0.00107 0.00753 -0.04575 0.01045 -0.01619 73 4XY 0.03406 -0.01150 -0.00916 0.06616 -0.05610 74 4XZ 0.01148 0.03416 -0.05481 0.02068 -0.03944 75 4YZ 0.07807 0.00844 -0.00351 0.00912 -0.00706 76 6 C 1S -0.00464 0.00186 0.01842 -0.00525 0.00184 77 2S -0.12130 0.03072 -0.14352 0.13240 0.00996 78 2PX 0.28766 0.32727 -0.34986 -0.13669 0.06829 79 2PY 0.33562 -0.07739 0.01397 -0.13530 0.07096 80 2PZ -0.07960 -0.15218 -0.14943 -0.02706 0.05637 81 3S 0.06471 -0.43558 0.15001 0.03591 -0.18786 82 3PX -0.29557 -0.85638 0.29259 0.26591 -0.09255 83 3PY -0.73751 0.44915 0.24604 0.05140 -0.10556 84 3PZ 0.27763 0.62005 0.85828 0.10525 -0.12605 85 4XX -0.01674 -0.00354 -0.00783 -0.01539 -0.01101 86 4YY 0.01879 0.00289 -0.03486 0.01800 0.00088 87 4ZZ -0.00557 -0.01344 0.04320 0.00373 0.01084 88 4XY 0.02081 0.03489 -0.02434 -0.01598 -0.00166 89 4XZ 0.03516 0.00032 0.00740 -0.00286 0.01101 90 4YZ -0.01476 -0.01458 -0.00003 0.00179 -0.00477 91 7 H 1S 0.16360 -0.04453 0.06107 0.16781 -0.06365 92 2S -0.21434 0.06377 0.49684 -0.24856 0.14482 93 8 H 1S 0.16349 -0.04454 -0.06064 0.16790 -0.06366 94 2S -0.21466 0.06359 -0.49740 -0.24809 0.14514 95 9 H 1S -0.06058 -0.02147 -0.06758 0.09878 -0.02427 96 2S 0.31317 -0.20152 0.03357 -0.06818 0.08457 97 10 H 1S -0.17441 -0.06580 -0.23368 -0.02249 0.16211 98 2S -0.12522 0.19502 0.06051 0.13347 -0.43602 99 11 H 1S -0.17428 -0.06559 0.23381 -0.02247 0.16221 100 2S -0.12477 0.19548 -0.06025 0.13362 -0.43671 101 12 H 1S -0.06054 -0.02139 0.06778 0.09880 -0.02429 102 2S 0.31271 -0.20179 -0.03418 -0.06874 0.08496 103 13 H 1S 0.09762 0.00958 -0.23426 0.30411 -0.23519 104 2S -0.45577 -0.21953 0.31045 -0.04833 0.22848 105 14 H 1S 0.09773 0.00968 0.23484 0.30352 -0.23501 106 2S -0.45594 -0.21998 -0.30981 -0.04720 0.22784 107 15 C 1S -0.00229 0.01593 -0.00726 0.00217 0.00562 108 2S 0.06111 -0.02481 0.07077 0.18553 -0.07700 109 2PX -0.25906 -0.19844 -0.03072 -0.12441 -0.02638 110 2PY -0.07420 0.09672 -0.32931 -0.11249 -0.02742 111 2PZ -0.13555 -0.21762 0.19944 0.27535 -0.05345 112 3S -0.09352 -0.53512 -0.92195 0.13119 0.07818 113 3PX 0.20801 0.31786 0.45631 0.35365 -0.02096 114 3PY 0.20950 -0.51692 1.60132 0.34226 0.06607 115 3PZ 0.07556 0.28187 -0.55017 -0.41662 -0.01969 116 4XX 0.01876 0.00415 0.02086 -0.02250 -0.01210 117 4YY 0.01867 -0.02161 -0.05749 0.03284 -0.00524 118 4ZZ -0.04117 0.02450 0.00765 0.00439 0.01788 119 4XY -0.03469 0.05043 0.00395 -0.03328 -0.00008 120 4XZ 0.03449 -0.03992 -0.00700 -0.04230 0.00440 121 4YZ 0.06532 -0.01546 -0.00391 0.03377 -0.00866 122 16 C 1S -0.00229 0.01591 0.00725 0.00217 0.00561 123 2S 0.06122 -0.02483 -0.07053 0.18578 -0.07690 124 2PX -0.25932 -0.19851 0.03078 -0.12468 -0.02642 125 2PY 0.07413 -0.09682 -0.32893 0.11331 0.02717 126 2PZ -0.13605 -0.21809 -0.19882 0.27609 -0.05380 127 3S -0.09349 -0.53356 0.92245 0.12743 0.07908 128 3PX 0.20832 0.31725 -0.45590 0.35560 -0.02126 129 3PY -0.20841 0.51878 1.60019 -0.34731 -0.06421 130 3PZ 0.07691 0.28401 0.55024 -0.41936 -0.01842 131 4XX 0.01874 0.00417 -0.02096 -0.02250 -0.01209 132 4YY 0.01882 -0.02158 0.05755 0.03271 -0.00519 133 4ZZ -0.04125 0.02450 -0.00762 0.00440 0.01788 134 4XY 0.03467 -0.05040 0.00392 0.03329 0.00007 135 4XZ 0.03454 -0.03999 0.00697 -0.04229 0.00441 136 4YZ -0.06525 0.01541 -0.00392 -0.03371 0.00862 137 17 C 1S 0.02010 -0.03738 -0.00004 -0.04926 0.00008 138 2S 0.13760 -0.16721 0.00052 0.31119 -0.06261 139 2PX -0.00711 0.18393 -0.00011 -0.26287 -0.50920 140 2PY 0.00005 -0.00007 -0.06049 0.00001 0.00011 141 2PZ -0.10350 0.35387 0.00011 -0.03177 -0.61910 142 3S -0.21208 0.48735 -0.00089 -0.43803 0.08158 143 3PX 0.37837 -0.86845 0.00036 0.71986 1.00916 144 3PY -0.00005 0.00005 0.10806 0.00014 -0.00024 145 3PZ 0.00536 -0.90733 -0.00016 -0.07218 1.24092 146 4XX 0.00679 -0.08739 -0.00007 -0.11177 -0.13117 147 4YY 0.07593 -0.03250 0.00010 0.10599 -0.00981 148 4ZZ -0.00896 0.04601 -0.00001 -0.00872 0.13226 149 4XY -0.00002 0.00001 -0.00358 -0.00004 -0.00001 150 4XZ 0.02823 -0.05097 -0.00001 0.00593 -0.04044 151 4YZ 0.00004 -0.00002 -0.00149 0.00003 -0.00006 152 18 H 1S -0.30958 0.23089 -0.01161 -0.05185 0.00799 153 2S 0.27350 0.22603 0.71851 -0.27217 -0.10708 154 19 H 1S 0.08952 -0.01460 -0.00031 -0.20705 0.54504 155 2S 0.05607 0.34827 0.00042 0.13007 -1.34455 156 20 H 1S -0.30959 0.23085 0.01159 -0.05203 0.00812 157 2S 0.27244 0.22469 -0.71926 -0.26936 -0.10838 158 21 O 1S 0.00765 -0.00465 0.00316 0.00979 -0.00214 159 2S 0.01540 -0.19641 0.03796 -0.13160 -0.01805 160 2PX -0.08533 0.10438 0.08767 0.16809 0.05090 161 2PY -0.18653 0.05662 -0.01207 -0.12043 0.00468 162 2PZ 0.05551 -0.05502 0.13319 -0.05862 0.09646 163 3S -0.09116 0.45995 -0.01529 0.20733 0.02239 164 3PX 0.01492 0.10159 -0.08699 -0.17030 -0.12294 165 3PY 0.15712 0.03126 -0.10007 0.10353 -0.01219 166 3PZ -0.08133 0.04182 -0.09193 0.03458 -0.20247 167 4XX 0.01380 -0.04117 0.00340 0.01727 0.02344 168 4YY -0.02001 -0.05453 0.04221 -0.08487 -0.00237 169 4ZZ 0.02757 -0.08424 -0.00096 -0.03585 -0.04410 170 4XY 0.02877 -0.00831 -0.02725 0.02156 0.02763 171 4XZ -0.02726 0.01583 -0.01323 -0.04416 0.01824 172 4YZ -0.01453 0.04458 0.00424 -0.00453 0.03409 173 22 O 1S 0.00765 -0.00464 -0.00315 0.00979 -0.00214 174 2S 0.01548 -0.19625 -0.03799 -0.13174 -0.01799 175 2PX -0.08544 0.10449 -0.08758 0.16806 0.05087 176 2PY 0.18644 -0.05653 -0.01202 0.12055 -0.00473 177 2PZ 0.05560 -0.05499 -0.13330 -0.05839 0.09640 178 3S -0.09141 0.45913 0.01574 0.20824 0.02209 179 3PX 0.01502 0.10135 0.08706 -0.17021 -0.12298 180 3PY -0.15711 -0.03154 -0.09991 -0.10317 0.01213 181 3PZ -0.08158 0.04168 0.09196 0.03443 -0.20250 182 4XX 0.01383 -0.04113 -0.00328 0.01721 0.02348 183 4YY -0.02003 -0.05443 -0.04228 -0.08484 -0.00235 184 4ZZ 0.02762 -0.08426 0.00094 -0.03589 -0.04412 185 4XY -0.02876 0.00828 -0.02729 -0.02141 -0.02766 186 4XZ -0.02729 0.01584 0.01311 -0.04421 0.01823 187 4YZ 0.01448 -0.04455 0.00422 0.00445 -0.03406 188 23 H 1S 0.16260 -0.49097 -0.00041 -0.58567 -0.55076 189 2S 0.20002 -0.42872 0.00076 0.98770 1.37047 91 92 93 94 95 V V V V V Eigenvalues -- 0.83405 0.85086 0.85163 0.85700 0.88176 1 1 C 1S -0.00939 -0.01011 0.00738 0.02290 0.00134 2 2S 0.15336 -0.03793 -0.04264 -0.15873 0.08314 3 2PX 0.00084 0.05473 0.07039 -0.25054 -0.31786 4 2PY -0.19228 0.31643 0.05784 -0.28299 0.14857 5 2PZ 0.12429 -0.24696 -0.05779 0.43400 0.26818 6 3S -0.63140 1.28478 -0.38872 -0.73926 -1.21581 7 3PX 0.11075 -0.59392 -0.06018 0.89835 1.79503 8 3PY 0.39349 -1.18938 -0.42805 1.69534 -0.88084 9 3PZ -0.93070 0.86829 0.23658 -1.58944 -1.46891 10 4XX 0.01462 -0.01562 0.02739 -0.00917 -0.02753 11 4YY -0.01812 0.05235 -0.02086 -0.05782 0.02135 12 4ZZ -0.00056 -0.01550 -0.01503 0.01044 -0.02362 13 4XY -0.01216 -0.01375 -0.00343 0.01484 0.00681 14 4XZ 0.01099 0.01880 -0.01617 -0.01505 0.03523 15 4YZ 0.02126 0.01461 -0.04391 -0.01490 -0.01062 16 2 C 1S 0.00942 0.00958 0.00818 -0.02284 -0.00105 17 2S -0.15366 0.04087 -0.04059 0.15863 -0.08844 18 2PX -0.00052 -0.05937 0.06505 0.25096 0.31367 19 2PY -0.19212 0.31900 -0.03369 -0.28263 0.15265 20 2PZ -0.12480 0.25039 -0.03804 -0.43468 -0.26299 21 3S 0.63115 -1.25616 -0.48071 0.73597 1.22683 22 3PX -0.11121 0.59700 -0.01469 -0.89922 -1.78426 23 3PY 0.39278 -1.21318 0.33360 1.69557 -0.89169 24 3PZ 0.93197 -0.88293 0.16549 1.59314 1.45721 25 4XX -0.01455 0.01380 0.02836 0.00940 0.02763 26 4YY 0.01799 -0.05084 -0.02488 0.05772 -0.02161 27 4ZZ 0.00059 0.01645 -0.01375 -0.01061 0.02310 28 4XY -0.01213 -0.01389 0.00251 0.01477 0.00572 29 4XZ -0.01107 -0.01768 -0.01753 0.01494 -0.03563 30 4YZ 0.02137 0.01149 0.04478 -0.01447 -0.00997 31 3 C 1S -0.00010 -0.00229 0.00886 -0.00633 0.01045 32 2S 0.01341 -0.04200 0.13939 0.15462 -0.27855 33 2PX 0.04922 0.05808 0.05375 0.06861 0.19697 34 2PY 0.22100 0.06131 -0.03355 0.08992 0.51259 35 2PZ 0.29137 0.08964 0.05953 0.18301 -0.22484 36 3S -1.19655 0.29929 -0.40640 -1.09217 -0.30083 37 3PX -0.65528 0.22465 0.17741 0.12228 -1.26509 38 3PY -0.74398 0.32231 -0.03338 -0.73326 -1.70516 39 3PZ -1.40121 -0.32442 -0.69552 -0.85784 1.52485 40 4XX -0.03224 -0.03335 -0.04479 0.00131 -0.05284 41 4YY 0.02645 0.05104 0.00703 -0.02314 0.04370 42 4ZZ -0.02691 -0.02588 0.06239 0.01686 -0.04033 43 4XY 0.02992 0.03306 0.01688 -0.01678 -0.04375 44 4XZ 0.03658 0.01227 0.00994 0.01260 0.03139 45 4YZ -0.00236 -0.00567 -0.00920 0.02638 0.05992 46 4 C 1S 0.00189 -0.01209 -0.02741 0.00705 -0.00070 47 2S -0.00007 0.06770 0.23302 -0.07096 -0.07971 48 2PX -0.44142 0.36174 -0.05431 0.45998 -0.05285 49 2PY 0.26686 0.14031 -0.04102 0.08261 -0.14326 50 2PZ 0.18461 0.22488 0.04476 0.17603 -0.27399 51 3S 0.18926 -0.31608 0.34974 0.63351 0.38645 52 3PX 1.74370 -1.10389 0.03629 -1.18337 0.05786 53 3PY -1.15328 -0.56278 -0.34243 -0.54849 1.17568 54 3PZ -1.09306 -0.81611 -0.19275 -0.80151 1.18357 55 4XX 0.01547 0.00145 -0.04901 0.00667 -0.02130 56 4YY -0.02360 -0.01076 0.07719 -0.01153 0.00384 57 4ZZ 0.01845 -0.00302 0.00003 0.01425 0.01193 58 4XY 0.00042 0.01088 -0.00055 0.01387 0.00710 59 4XZ -0.05090 -0.02899 -0.06203 -0.05540 0.00185 60 4YZ 0.00195 -0.00017 0.05305 0.00782 -0.04467 61 5 C 1S -0.00196 0.01390 -0.02646 -0.00723 0.00071 62 2S 0.00065 -0.08329 0.22709 0.07275 0.08245 63 2PX 0.44048 -0.35678 -0.07622 -0.45985 0.05756 64 2PY 0.26748 0.13726 0.04876 0.08288 -0.14248 65 2PZ -0.18444 -0.22717 0.03126 -0.17536 0.27578 66 3S -0.18836 0.29263 0.37575 -0.63142 -0.39585 67 3PX -1.74198 1.09858 0.10598 1.18332 -0.06594 68 3PY -1.15499 -0.58450 0.31198 -0.54653 1.17385 69 3PZ 1.09179 0.82653 -0.14567 0.79903 -1.18509 70 4XX -0.01562 0.00180 -0.04888 -0.00698 0.02192 71 4YY 0.02379 0.00557 0.07767 0.01209 -0.00359 72 4ZZ -0.01842 0.00303 0.00023 -0.01428 -0.01246 73 4XY 0.00041 0.01064 0.00116 0.01375 0.00655 74 4XZ 0.05079 0.03304 -0.06045 0.05493 -0.00201 75 4YZ 0.00195 0.00340 -0.05294 0.00748 -0.04507 76 6 C 1S 0.00012 0.00172 0.00896 0.00640 -0.01048 77 2S -0.01288 0.03266 0.14306 -0.15360 0.27785 78 2PX -0.04898 -0.06128 0.05003 -0.06823 -0.19549 79 2PY 0.22152 0.05929 0.03645 0.09032 0.51479 80 2PZ -0.29108 -0.09318 0.05571 -0.18242 0.22640 81 3S 1.19469 -0.27201 -0.43602 1.08915 0.30490 82 3PX 0.65557 -0.23620 0.16195 -0.12065 1.26691 83 3PY -0.74538 0.31826 0.06230 -0.73388 -1.71179 84 3PZ 1.39923 0.37025 -0.68249 0.85202 -1.52525 85 4XX 0.03211 0.03623 -0.04254 -0.00162 0.05303 86 4YY -0.02641 -0.05129 0.00351 0.02310 -0.04405 87 4ZZ 0.02707 0.02162 0.06406 -0.01632 0.04065 88 4XY 0.02996 0.03420 -0.01467 -0.01691 -0.04386 89 4XZ -0.03651 -0.01288 0.00924 -0.01255 -0.03116 90 4YZ -0.00247 -0.00638 0.00856 0.02652 0.05999 91 7 H 1S -0.03494 -0.14587 0.20251 0.30414 0.09097 92 2S -0.29158 0.83751 0.12473 -1.54549 -0.70421 93 8 H 1S 0.03552 0.13177 0.21380 -0.30255 -0.08558 94 2S 0.29175 -0.84316 0.05715 1.54604 0.68623 95 9 H 1S 0.19085 0.07098 -0.00189 -0.01927 0.26426 96 2S -0.55726 -0.08534 0.05046 -0.18202 -1.29324 97 10 H 1S 0.06638 0.07120 -0.24525 0.16763 -0.10200 98 2S 0.71092 -0.59698 -0.00446 -0.92475 -0.00116 99 11 H 1S -0.06732 -0.05435 -0.24776 -0.16903 0.10552 100 2S -0.71044 0.59514 0.03017 0.92429 -0.00368 101 12 H 1S -0.19088 -0.07063 -0.00612 0.01926 -0.26634 102 2S 0.55746 0.08214 0.05355 0.18223 1.30001 103 13 H 1S 0.02063 0.14441 -0.42541 0.18193 -0.05431 104 2S 0.32957 -0.83682 0.34242 -0.80648 0.42594 105 14 H 1S -0.02135 -0.11608 -0.43292 -0.18528 0.05224 106 2S -0.32961 0.81299 0.39331 0.81025 -0.41655 107 15 C 1S -0.00944 -0.02041 0.01121 -0.00841 0.00137 108 2S 0.00249 0.17705 -0.05984 0.00213 0.14981 109 2PX -0.11298 0.02102 -0.06255 -0.00858 0.04003 110 2PY -0.11058 0.31169 0.02693 -0.08986 0.10803 111 2PZ -0.27748 -0.40699 0.04012 0.04915 -0.09092 112 3S -0.09388 0.67287 0.17032 -0.13011 -0.41793 113 3PX 0.33113 -0.31254 0.01793 0.15545 -0.16251 114 3PY 0.25833 -1.57145 -0.05683 0.44421 -0.06314 115 3PZ 0.94967 1.59847 -0.01015 -0.14475 0.27234 116 4XX -0.01216 0.02875 0.05647 0.00801 0.01032 117 4YY -0.01772 0.05343 -0.01732 -0.01603 0.01169 118 4ZZ 0.02447 -0.02496 0.00025 -0.01185 -0.00098 119 4XY -0.00351 -0.00947 -0.00426 -0.00273 -0.00479 120 4XZ -0.00239 0.00156 -0.06151 -0.00888 0.00375 121 4YZ -0.00949 0.02698 -0.03395 -0.00012 0.00143 122 16 C 1S 0.00946 0.01962 0.01247 0.00849 -0.00121 123 2S -0.00245 -0.17230 -0.07157 -0.00254 -0.15580 124 2PX 0.11280 -0.01713 -0.06412 0.00802 -0.04205 125 2PY -0.11094 0.31226 -0.00512 -0.08991 0.11181 126 2PZ 0.27741 0.40300 0.06679 -0.04889 0.09252 127 3S 0.09437 -0.68403 0.12405 0.13110 0.43046 128 3PX -0.33103 0.31108 0.04047 -0.15513 0.16734 129 3PY 0.25900 -1.56955 -0.05189 0.44403 -0.07239 130 3PZ -0.94923 -1.59458 -0.11550 0.14465 -0.27934 131 4XX 0.01235 -0.03244 0.05441 -0.00764 -0.01098 132 4YY 0.01768 -0.05217 -0.02106 0.01590 -0.01173 133 4ZZ -0.02449 0.02494 0.00200 0.01187 0.00071 134 4XY -0.00340 -0.00972 0.00371 -0.00269 -0.00559 135 4XZ 0.00220 0.00258 -0.06155 0.00848 -0.00354 136 4YZ -0.00941 0.02451 0.03568 0.00006 0.00190 137 17 C 1S -0.00005 0.00104 -0.03076 -0.00012 -0.00006 138 2S -0.00078 0.02040 -0.61152 -0.00186 0.00042 139 2PX -0.00026 0.00332 -0.09601 -0.00029 0.00098 140 2PY -0.01382 0.04110 0.00122 0.04281 -0.01437 141 2PZ -0.00019 0.00411 -0.12227 -0.00026 0.00155 142 3S 0.00186 -0.04614 1.38726 0.00434 -0.00154 143 3PX 0.00106 -0.01660 0.48625 0.00153 -0.00375 144 3PY 0.01028 -0.05895 -0.00135 -0.13200 0.02058 145 3PZ 0.00037 -0.00952 0.27600 0.00064 -0.00328 146 4XX 0.00007 -0.00128 0.03703 0.00012 -0.00001 147 4YY 0.00001 0.00129 -0.03780 -0.00007 -0.00007 148 4ZZ -0.00019 0.00333 -0.09850 -0.00038 -0.00009 149 4XY 0.00144 0.01423 0.00039 0.02101 -0.00194 150 4XZ 0.00005 -0.00085 0.02565 0.00010 -0.00025 151 4YZ -0.01223 -0.01464 -0.00046 -0.00131 0.01701 152 18 H 1S -0.06188 0.27211 0.08837 0.03964 0.06378 153 2S -0.32858 -1.53980 -0.26323 0.19699 -0.29209 154 19 H 1S -0.00057 0.00962 -0.28050 -0.00117 -0.00105 155 2S -0.00019 0.00946 -0.28585 -0.00068 0.00404 156 20 H 1S 0.06177 -0.27759 0.06988 -0.03924 -0.06181 157 2S 0.32840 1.55513 -0.15890 -0.19829 0.27917 158 21 O 1S 0.00280 0.00714 0.00896 0.00199 -0.00081 159 2S -0.06336 0.10974 -0.23330 -0.01431 0.07099 160 2PX -0.07274 0.03225 0.14194 0.01882 0.01197 161 2PY -0.03842 -0.03410 -0.13465 -0.05566 0.05803 162 2PZ -0.08985 0.03780 -0.15087 0.02995 -0.00115 163 3S -0.06833 -0.48477 0.03928 0.05677 -0.14473 164 3PX -0.05564 -0.18252 -0.22049 -0.05234 -0.01365 165 3PY 0.03933 0.18737 0.31363 0.03381 -0.06541 166 3PZ 0.01766 -0.07903 0.06999 -0.00743 -0.00439 167 4XX -0.01984 0.02208 -0.09500 -0.02215 0.01253 168 4YY -0.01115 0.02631 -0.07780 0.01468 0.01043 169 4ZZ -0.02507 0.04288 -0.04225 -0.00457 0.03493 170 4XY 0.00242 0.03394 -0.05229 0.00153 -0.00596 171 4XZ 0.02308 -0.02393 0.01569 -0.01210 -0.01079 172 4YZ -0.00133 -0.00389 0.01148 0.00104 -0.00766 173 22 O 1S -0.00276 -0.00772 0.00848 -0.00193 0.00062 174 2S 0.06261 -0.09400 -0.24055 0.01260 -0.07110 175 2PX 0.07328 -0.04169 0.13919 -0.01784 -0.01339 176 2PY -0.03781 -0.04289 0.13273 -0.05470 0.05666 177 2PZ 0.08939 -0.02755 -0.15325 -0.03112 0.00150 178 3S 0.06830 0.48136 0.07213 -0.05615 0.14816 179 3PX 0.05478 0.19696 -0.20808 0.05087 0.01715 180 3PY 0.03806 0.20764 -0.30087 0.03174 -0.06080 181 3PZ -0.01749 0.07409 0.07520 0.00809 0.00463 182 4XX 0.01954 -0.01566 -0.09655 0.02152 -0.01268 183 4YY 0.01087 -0.02109 -0.07931 -0.01529 -0.01017 184 4ZZ 0.02496 -0.04002 -0.04518 0.00427 -0.03527 185 4XY 0.00258 0.03034 0.05439 0.00187 -0.00604 186 4XZ -0.02308 0.02285 0.01731 0.01219 0.01096 187 4YZ -0.00135 -0.00310 -0.01174 0.00098 -0.00761 188 23 H 1S 0.00004 -0.00305 0.08873 0.00020 -0.00026 189 2S -0.00004 0.00668 -0.20596 -0.00067 -0.00224 96 97 98 99 100 V V V V V Eigenvalues -- 0.88271 0.88865 0.89392 0.89601 0.91397 1 1 C 1S -0.01907 0.00698 -0.00359 -0.01165 -0.00194 2 2S 0.30803 -0.04947 -0.28976 0.16289 -0.03663 3 2PX 0.27496 -0.26741 0.13167 0.16074 -0.07972 4 2PY 0.23168 0.05816 -0.00319 0.19114 -0.07149 5 2PZ -0.33898 0.20161 -0.08121 -0.29765 0.02112 6 3S -0.64044 0.07797 0.43163 -0.58763 0.38461 7 3PX -0.69017 0.88947 -0.33706 -0.50097 0.03997 8 3PY -0.53044 -0.65057 -0.07703 -0.61650 0.23302 9 3PZ 0.74328 -0.69140 0.29435 0.78792 -0.03038 10 4XX -0.00332 -0.01186 -0.00094 0.05377 0.01175 11 4YY 0.01419 -0.00246 -0.04095 -0.01254 0.00017 12 4ZZ 0.03061 0.00079 0.01241 -0.01264 -0.01952 13 4XY -0.07335 0.03408 -0.00505 -0.00800 0.01979 14 4XZ 0.02798 -0.02046 0.01413 0.01367 -0.00165 15 4YZ 0.05090 -0.03052 0.00718 0.02178 0.02139 16 2 C 1S -0.01912 -0.00693 -0.00361 -0.01164 -0.00195 17 2S 0.30719 0.04890 -0.28915 0.16241 -0.03612 18 2PX 0.28102 0.26656 0.13139 0.16029 -0.07963 19 2PY -0.22830 0.05914 0.00309 -0.19108 0.07119 20 2PZ -0.34433 -0.20074 -0.08095 -0.29741 0.02094 21 3S -0.62170 -0.07646 0.42777 -0.58730 0.38320 22 3PX -0.72208 -0.88712 -0.33391 -0.49904 0.03994 23 3PY 0.51288 -0.65340 0.07887 0.61645 -0.23165 24 3PZ 0.77000 0.68863 0.29215 0.78685 -0.03024 25 4XX -0.00287 0.01184 -0.00098 0.05366 0.01178 26 4YY 0.01402 0.00256 -0.04087 -0.01245 0.00025 27 4ZZ 0.03090 -0.00095 0.01236 -0.01273 -0.01955 28 4XY 0.07351 0.03389 0.00506 0.00800 -0.01978 29 4XZ 0.02755 0.02043 0.01424 0.01375 -0.00165 30 4YZ -0.05118 -0.03039 -0.00727 -0.02174 -0.02138 31 3 C 1S 0.00386 -0.03413 0.00140 0.01638 0.00183 32 2S 0.01234 0.26997 -0.16330 -0.20025 0.00631 33 2PX -0.07654 0.07759 0.10808 0.11131 -0.05800 34 2PY 0.19399 -0.33165 0.14453 0.21765 0.14949 35 2PZ -0.05673 -0.16406 -0.00451 0.04549 -0.03761 36 3S -0.27666 -0.94473 -0.04289 0.12751 0.17147 37 3PX -0.10700 -0.69641 -0.15244 0.04079 -0.00158 38 3PY -0.69576 0.77961 -0.44269 -0.78833 -0.14618 39 3PZ -0.07280 0.84664 -0.01185 -0.14554 0.41332 40 4XX -0.01441 0.03063 -0.02163 -0.05703 -0.01160 41 4YY 0.01351 -0.08454 0.00198 0.02839 0.03466 42 4ZZ -0.01580 0.05196 -0.01508 -0.00006 -0.02604 43 4XY -0.01364 -0.03949 0.00692 0.00905 -0.00442 44 4XZ -0.01431 0.00622 0.03317 0.03912 -0.00482 45 4YZ 0.01807 0.00306 0.02872 0.01163 0.01654 46 4 C 1S -0.00129 -0.00952 -0.00885 -0.00171 0.01765 47 2S -0.19832 0.17604 -0.19527 0.04682 0.02522 48 2PX -0.26617 -0.22887 -0.10361 0.47729 0.18861 49 2PY 0.07068 -0.18623 0.03644 0.04843 0.05487 50 2PZ -0.14605 0.07312 -0.19600 0.05493 -0.09531 51 3S 0.65931 -0.63470 0.56841 0.28029 -0.33841 52 3PX 0.40695 0.40052 0.06114 -0.92008 -0.32232 53 3PY -0.19058 0.82828 -0.09018 -0.12381 0.16791 54 3PZ 0.20941 0.15230 0.20326 -0.22318 0.13421 55 4XX -0.03984 -0.01089 -0.02257 0.01186 0.03191 56 4YY -0.01417 0.02490 -0.02891 0.01551 -0.03342 57 4ZZ 0.02788 -0.00652 0.00725 -0.01056 0.01733 58 4XY -0.03954 -0.01212 -0.05382 0.01462 0.02335 59 4XZ 0.01047 0.01993 0.00248 -0.07105 0.00004 60 4YZ -0.03345 0.01950 -0.03765 -0.02779 -0.03080 61 5 C 1S -0.00125 0.00952 -0.00884 -0.00172 0.01761 62 2S -0.19747 -0.17562 -0.19564 0.04696 0.02590 63 2PX -0.26515 0.22982 -0.10388 0.47796 0.18895 64 2PY -0.07350 -0.18581 -0.03601 -0.04814 -0.05425 65 2PZ -0.14204 -0.07289 -0.19691 0.05496 -0.09509 66 3S 0.65433 0.63295 0.56937 0.28039 -0.34018 67 3PX 0.40645 -0.40234 0.06201 -0.92258 -0.32250 68 3PY 0.21182 0.82770 0.08696 0.12288 -0.17015 69 3PZ 0.19061 -0.15176 0.20705 -0.22318 0.13401 70 4XX -0.03949 0.01101 -0.02266 0.01184 0.03197 71 4YY -0.01432 -0.02491 -0.02893 0.01544 -0.03345 72 4ZZ 0.02775 0.00647 0.00730 -0.01044 0.01736 73 4XY 0.03960 -0.01225 0.05379 -0.01456 -0.02334 74 4XZ 0.01041 -0.01997 0.00250 -0.07108 -0.00015 75 4YZ 0.03273 0.01935 0.03772 0.02781 0.03072 76 6 C 1S 0.00379 0.03413 0.00144 0.01639 0.00183 77 2S 0.01590 -0.26993 -0.16408 -0.20021 0.00590 78 2PX -0.07995 -0.07713 0.10843 0.11176 -0.05767 79 2PY -0.18645 -0.33122 -0.14564 -0.21834 -0.14960 80 2PZ -0.05287 0.16367 -0.00535 0.04498 -0.03795 81 3S -0.26873 0.94511 -0.04269 0.12647 0.17254 82 3PX -0.08526 0.69633 -0.15564 0.03960 -0.00293 83 3PY 0.66974 0.77893 0.44645 0.79081 0.14615 84 3PZ -0.09886 -0.84499 -0.00698 -0.14319 0.41474 85 4XX -0.01365 -0.03052 -0.02178 -0.05710 -0.01166 86 4YY 0.01305 0.08446 0.00217 0.02850 0.03468 87 4ZZ -0.01530 -0.05192 -0.01523 -0.00013 -0.02603 88 4XY 0.01282 -0.03957 -0.00695 -0.00908 0.00434 89 4XZ -0.01478 -0.00625 0.03326 0.03909 -0.00473 90 4YZ -0.01703 0.00332 -0.02879 -0.01162 -0.01648 91 7 H 1S -0.34123 0.17351 0.01795 -0.06592 -0.00734 92 2S 1.18966 -0.58794 0.18402 0.90490 -0.14181 93 8 H 1S -0.34326 -0.17269 0.01779 -0.06560 -0.00761 94 2S 1.20298 0.58484 0.18375 0.90357 -0.14068 95 9 H 1S 0.15429 -0.31377 0.06932 0.24540 0.17843 96 2S -0.51791 1.04375 -0.36371 -0.76354 -0.26616 97 10 H 1S -0.21871 -0.19667 -0.17225 0.14849 0.25574 98 2S 0.24598 0.65264 0.02101 -0.83366 -0.22628 99 11 H 1S -0.21652 0.19736 -0.17225 0.14835 0.25570 100 2S 0.24519 -0.65358 0.02114 -0.83504 -0.22556 101 12 H 1S 0.15089 0.31326 0.07006 0.24558 0.17850 102 2S -0.49942 -1.04200 -0.36703 -0.76509 -0.26681 103 13 H 1S 0.15340 -0.02170 0.21683 -0.17625 0.17821 104 2S -0.60396 -0.06664 -0.46258 0.65682 0.02742 105 14 H 1S 0.15425 0.02114 0.21670 -0.17624 0.17903 106 2S -0.60974 0.06836 -0.46092 0.65581 0.02573 107 15 C 1S -0.00819 -0.01513 0.00784 0.00521 -0.00176 108 2S 0.29497 0.27358 -0.58977 -0.05674 0.03160 109 2PX 0.10981 -0.00599 0.01641 -0.12354 -0.08533 110 2PY 0.19475 0.00833 -0.29752 -0.13762 -0.03184 111 2PZ -0.05924 -0.40125 0.32743 0.01054 0.06983 112 3S -0.61336 -0.44070 1.42388 0.16517 0.05756 113 3PX -0.26065 -0.14580 0.05034 0.24487 0.19525 114 3PY -0.47859 -0.32304 0.77744 0.32299 0.02482 115 3PZ 0.34934 1.45339 -0.64615 -0.13502 -0.06241 116 4XX 0.03495 0.02266 -0.02827 -0.01254 -0.00842 117 4YY 0.00192 0.01182 -0.01648 0.02213 0.00344 118 4ZZ 0.01082 0.00570 -0.03703 -0.02824 0.00964 119 4XY -0.04037 -0.00377 0.07095 -0.00508 -0.00768 120 4XZ -0.01402 -0.00801 -0.02518 0.02404 -0.04072 121 4YZ 0.01998 0.01363 -0.08884 0.02765 0.00866 122 16 C 1S -0.00819 0.01514 0.00787 0.00521 -0.00177 123 2S 0.29185 -0.27368 -0.58989 -0.05656 0.03171 124 2PX 0.10924 0.00572 0.01638 -0.12352 -0.08538 125 2PY -0.19297 0.00810 0.29758 0.13729 0.03203 126 2PZ -0.05720 0.40070 0.32822 0.01050 0.06991 127 3S -0.60437 0.44041 1.42289 0.16418 0.05760 128 3PX -0.25820 0.14659 0.05042 0.24492 0.19502 129 3PY 0.47768 -0.32201 -0.77894 -0.32287 -0.02513 130 3PZ 0.34310 -1.45331 -0.64842 -0.13539 -0.06154 131 4XX 0.03467 -0.02274 -0.02827 -0.01248 -0.00844 132 4YY 0.00177 -0.01181 -0.01668 0.02220 0.00343 133 4ZZ 0.01084 -0.00571 -0.03687 -0.02835 0.00968 134 4XY 0.04030 -0.00386 -0.07095 0.00507 0.00771 135 4XZ -0.01405 0.00809 -0.02526 0.02411 -0.04077 136 4YZ -0.01993 0.01358 0.08893 -0.02764 -0.00862 137 17 C 1S 0.00682 0.00000 -0.00225 -0.01055 0.00335 138 2S -0.04656 0.00009 -0.11458 0.21312 -1.01530 139 2PX -0.11447 0.00022 -0.08460 0.10834 0.47477 140 2PY -0.00016 -0.03497 0.00004 -0.00005 0.00015 141 2PZ -0.17652 0.00037 -0.15707 0.30208 -0.21196 142 3S 0.16645 -0.00030 0.13794 -0.52341 2.70567 143 3PX 0.42640 -0.00083 0.14303 -0.28700 -0.61406 144 3PY 0.00032 0.09214 -0.00015 0.00013 -0.00007 145 3PZ 0.39373 -0.00101 0.64119 -0.75692 0.03662 146 4XX 0.00318 -0.00002 0.02176 0.01563 -0.03140 147 4YY 0.00441 0.00000 -0.05996 0.05579 -0.06215 148 4ZZ 0.00942 0.00001 0.00411 -0.06340 0.01709 149 4XY -0.00004 -0.01831 0.00004 -0.00004 0.00002 150 4XZ 0.02385 -0.00004 -0.04528 0.00597 0.02949 151 4YZ 0.00012 -0.02789 -0.00007 0.00001 -0.00002 152 18 H 1S -0.08622 0.16887 0.32131 -0.08608 0.00228 153 2S 0.63450 -1.04911 -1.34349 -0.12297 -0.05040 154 19 H 1S 0.10961 -0.00003 -0.00258 -0.33008 0.43093 155 2S -0.45671 0.00105 -0.48361 1.08038 -0.98146 156 20 H 1S -0.08778 -0.16911 0.32070 -0.08560 0.00183 157 2S 0.64069 1.04936 -1.34138 -0.12345 -0.05033 158 21 O 1S 0.00996 0.00550 -0.00920 0.00031 0.00240 159 2S 0.01009 0.02072 -0.01005 -0.00249 -0.14992 160 2PX 0.07594 0.04725 -0.07004 -0.05138 0.05035 161 2PY -0.06745 -0.01972 0.09484 0.01429 -0.25162 162 2PZ -0.00991 0.06537 -0.01289 0.04233 0.01465 163 3S -0.19219 -0.34824 0.06203 0.06879 0.05132 164 3PX -0.19043 -0.18562 0.04390 0.13024 0.05442 165 3PY 0.23639 0.07226 -0.28934 -0.10745 0.39975 166 3PZ -0.02223 -0.12365 0.02511 -0.00717 -0.05391 167 4XX 0.00736 0.01349 -0.03881 0.01985 -0.04649 168 4YY -0.00913 0.00516 0.05278 -0.02056 -0.05073 169 4ZZ 0.01775 -0.00253 -0.02742 0.01796 -0.07022 170 4XY -0.00438 0.01196 -0.00865 0.01314 -0.03206 171 4XZ -0.00913 0.00597 0.03328 -0.01121 0.00846 172 4YZ 0.00155 -0.00189 0.02110 -0.03228 0.02323 173 22 O 1S 0.00997 -0.00552 -0.00920 0.00030 0.00241 174 2S 0.00881 -0.02054 -0.00992 -0.00228 -0.14983 175 2PX 0.07553 -0.04750 -0.07004 -0.05143 0.05047 176 2PY 0.06840 -0.02003 -0.09509 -0.01447 0.25160 177 2PZ -0.01020 -0.06515 -0.01310 0.04244 0.01489 178 3S -0.18921 0.34848 0.06210 0.06863 0.05079 179 3PX -0.18980 0.18628 0.04399 0.13042 0.05407 180 3PY -0.23748 0.07282 0.28977 0.10772 -0.39975 181 3PZ -0.02181 0.12342 0.02560 -0.00724 -0.05413 182 4XX 0.00712 -0.01341 -0.03879 0.01987 -0.04648 183 4YY -0.00933 -0.00509 0.05286 -0.02058 -0.05064 184 4ZZ 0.01715 0.00255 -0.02740 0.01812 -0.07025 185 4XY 0.00431 0.01193 0.00867 -0.01313 0.03210 186 4XZ -0.00892 -0.00596 0.03329 -0.01129 0.00849 187 4YZ -0.00170 -0.00190 -0.02102 0.03228 -0.02322 188 23 H 1S 0.03035 -0.00009 0.05149 -0.01893 0.36330 189 2S 0.26016 -0.00054 0.16237 -0.22864 -1.29759 101 102 103 104 105 V V V V V Eigenvalues -- 0.92471 0.94192 0.95260 1.00792 1.01486 1 1 C 1S -0.00618 0.00451 0.00414 0.00929 0.00994 2 2S 0.45052 -0.22676 -0.22179 0.49467 0.26206 3 2PX 0.05520 -0.13620 0.04219 0.14464 -0.05790 4 2PY 0.07514 -0.07141 -0.19829 -0.29829 0.14234 5 2PZ -0.05016 0.16664 -0.07984 -0.15884 -0.06204 6 3S -1.48065 0.01346 0.57365 -2.01536 -0.81433 7 3PX -0.02329 0.24196 -0.76356 -1.36409 -0.10498 8 3PY -0.67928 -0.28441 1.81813 2.51976 -0.68498 9 3PZ -0.05893 -0.24992 0.76334 1.28802 0.35937 10 4XX 0.00794 -0.00738 0.00480 0.01802 0.04255 11 4YY 0.02167 -0.04726 -0.03006 -0.03016 -0.00458 12 4ZZ 0.02791 0.02207 0.00783 0.06371 0.00182 13 4XY 0.01156 0.03735 -0.01095 0.01210 -0.01888 14 4XZ 0.00540 -0.04242 -0.02158 -0.06776 -0.02226 15 4YZ -0.00662 -0.07858 0.00865 -0.03078 -0.04136 16 2 C 1S 0.00617 0.00451 -0.00414 -0.00929 0.00991 17 2S -0.45060 -0.22674 0.22202 -0.49445 0.26188 18 2PX -0.05527 -0.13616 -0.04199 -0.14438 -0.05815 19 2PY 0.07517 0.07120 -0.19846 -0.29856 -0.14303 20 2PZ 0.05029 0.16682 0.07943 0.15865 -0.06166 21 3S 1.48209 0.01358 -0.57387 2.01322 -0.81364 22 3PX 0.02343 0.24129 0.76248 1.36362 -0.10148 23 3PY -0.68024 0.28440 1.81933 2.52238 0.69217 24 3PZ 0.05806 -0.24926 -0.76083 -1.28620 0.35567 25 4XX -0.00796 -0.00736 -0.00476 -0.01814 0.04242 26 4YY -0.02163 -0.04748 0.03008 0.03031 -0.00456 27 4ZZ -0.02795 0.02227 -0.00784 -0.06373 0.00190 28 4XY 0.01160 -0.03728 -0.01100 0.01187 0.01894 29 4XZ -0.00535 -0.04253 0.02158 0.06778 -0.02208 30 4YZ -0.00673 0.07848 0.00866 -0.03057 0.04131 31 3 C 1S -0.00749 0.00127 0.01236 -0.00956 0.00349 32 2S -0.16241 -0.51817 -0.19418 -0.33166 0.25005 33 2PX 0.23861 -0.01688 -0.20536 0.01750 -0.05693 34 2PY 0.03715 0.43593 0.19213 0.14425 -0.03650 35 2PZ -0.11035 0.02232 0.14884 0.11429 0.01470 36 3S 0.39668 1.35875 1.48245 2.04945 -0.54434 37 3PX -1.12617 0.21935 1.31342 0.89955 0.28809 38 3PY -0.14981 -0.93649 -0.39448 -0.39643 -0.47958 39 3PZ 0.95355 -0.48975 -1.22265 -0.65496 -0.38466 40 4XX -0.03349 -0.05522 -0.00249 0.03712 0.02413 41 4YY -0.03850 0.01049 0.01560 -0.07510 -0.06750 42 4ZZ 0.04668 -0.02534 -0.00250 0.01029 0.07983 43 4XY 0.01988 0.02983 -0.01636 -0.05325 0.02388 44 4XZ 0.04513 0.02724 -0.06768 -0.01864 0.03594 45 4YZ 0.01808 -0.00483 -0.00366 -0.03468 -0.04132 46 4 C 1S -0.01912 -0.01815 -0.02020 0.00039 -0.00232 47 2S 0.42410 -0.10555 0.49853 -0.29212 -0.58169 48 2PX 0.12170 -0.03591 -0.11870 0.09800 0.02750 49 2PY -0.22546 0.03105 -0.09275 0.06860 0.12647 50 2PZ 0.17012 -0.11604 0.18776 -0.11288 -0.32257 51 3S -1.16207 0.53465 -0.65737 1.14437 1.77296 52 3PX -0.16456 0.17014 -0.03542 -0.75313 -0.06137 53 3PY 1.11778 -0.10338 -0.31650 0.11042 -0.30936 54 3PZ 0.22536 0.01722 -0.65925 0.09574 0.24680 55 4XX 0.01768 -0.02468 -0.06827 -0.02837 0.06581 56 4YY 0.03712 0.00606 0.02729 -0.01360 -0.07503 57 4ZZ -0.02079 -0.01749 0.09619 0.01229 -0.07237 58 4XY 0.01511 -0.05050 -0.02378 -0.02139 -0.00483 59 4XZ -0.07142 -0.00087 0.01687 0.06511 -0.00738 60 4YZ 0.01131 0.00866 0.01026 -0.00020 0.03741 61 5 C 1S 0.01915 -0.01813 0.02022 -0.00043 -0.00227 62 2S -0.42424 -0.10620 -0.49824 0.29365 -0.58056 63 2PX -0.12146 -0.03595 0.11895 -0.09841 0.02758 64 2PY -0.22547 -0.03116 -0.09241 0.06902 -0.12575 65 2PZ -0.17070 -0.11631 -0.18763 0.11400 -0.32223 66 3S 1.16152 0.53594 0.65647 -1.14844 1.76893 67 3PX 0.16356 0.16985 0.03530 0.75388 -0.05988 68 3PY 1.11784 0.10398 -0.31740 0.11020 0.30921 69 3PZ -0.22341 0.01752 0.65871 -0.09710 0.24605 70 4XX -0.01763 -0.02475 0.06832 0.02815 0.06592 71 4YY -0.03723 0.00610 -0.02731 0.01380 -0.07490 72 4ZZ 0.02083 -0.01752 -0.09615 -0.01210 -0.07242 73 4XY 0.01497 0.05048 -0.02374 -0.02117 0.00488 74 4XZ 0.07146 -0.00068 -0.01690 -0.06506 -0.00758 75 4YZ 0.01135 -0.00862 0.01037 -0.00018 -0.03744 76 6 C 1S 0.00750 0.00126 -0.01237 0.00955 0.00357 77 2S 0.16270 -0.51794 0.19442 0.33014 0.25249 78 2PX -0.23862 -0.01671 0.20535 -0.01759 -0.05654 79 2PY 0.03687 -0.43579 0.19273 0.14426 0.03700 80 2PZ 0.11027 0.02173 -0.14858 -0.11385 0.01451 81 3S -0.39763 1.35849 -1.48285 -2.04514 -0.55524 82 3PX 1.12593 0.21951 -1.31372 -0.89857 0.28374 83 3PY -0.14824 0.93656 -0.39752 -0.39851 0.47939 84 3PZ -0.95217 -0.48864 1.22227 0.65294 -0.38126 85 4XX 0.03352 -0.05512 0.00252 -0.03713 0.02397 86 4YY 0.03850 0.01042 -0.01560 0.07522 -0.06730 87 4ZZ -0.04669 -0.02534 0.00250 -0.01057 0.08002 88 4XY 0.01995 -0.02985 -0.01640 -0.05329 -0.02398 89 4XZ -0.04513 0.02717 0.06764 0.01846 0.03592 90 4YZ 0.01814 0.00495 -0.00364 -0.03460 0.04100 91 7 H 1S -0.06255 0.32958 0.09193 0.25023 0.24181 92 2S 0.53013 -0.54395 -0.22317 0.28076 0.35595 93 8 H 1S 0.06223 0.32972 -0.09215 -0.25059 0.24142 94 2S -0.53013 -0.54396 0.22354 -0.28121 0.35572 95 9 H 1S -0.02103 0.25966 0.11371 -0.16222 -0.34364 96 2S -0.13196 -1.14604 -0.53548 -0.21395 0.21239 97 10 H 1S -0.04934 -0.18977 -0.52628 -0.07072 0.33023 98 2S 0.20971 0.21136 0.76851 -0.41924 -0.92142 99 11 H 1S 0.04987 -0.18968 0.52647 0.06905 0.33075 100 2S -0.21016 0.21104 -0.76868 0.42338 -0.92060 101 12 H 1S 0.02114 0.25943 -0.11383 0.16294 -0.34302 102 2S 0.13219 -1.14517 0.53617 0.21276 0.21393 103 13 H 1S 0.46229 -0.06762 0.20241 -0.29111 0.18448 104 2S -0.94283 -0.21176 -0.43707 0.29674 -0.59216 105 14 H 1S -0.46174 -0.06828 -0.20248 0.29045 0.18521 106 2S 0.94233 -0.21069 0.43762 -0.29519 -0.59387 107 15 C 1S -0.00867 -0.01070 0.00789 0.01382 -0.01220 108 2S -0.00265 0.16335 -0.05993 0.60795 -0.11519 109 2PX -0.01677 0.14038 -0.00382 0.05383 -0.01368 110 2PY -0.28263 0.13148 0.08246 -0.01340 0.08176 111 2PZ 0.04542 -0.23298 0.03953 -0.13500 -0.05710 112 3S 0.25971 -0.58890 -0.24676 -1.57591 0.12637 113 3PX -0.31885 -0.19474 0.34669 -0.32076 0.24252 114 3PY 0.56600 -0.37670 0.00210 0.10616 -0.04195 115 3PZ 0.81208 0.44117 -0.62971 0.84041 0.07542 116 4XX -0.01284 0.02870 -0.01730 0.02159 0.02998 117 4YY -0.02512 0.00508 -0.00029 0.01324 -0.02355 118 4ZZ 0.04098 -0.02350 -0.00776 0.05418 -0.02298 119 4XY 0.00153 0.05134 0.00236 0.00008 0.06848 120 4XZ -0.04881 0.01074 0.02588 -0.04864 -0.03826 121 4YZ -0.04620 0.06063 0.01970 -0.01519 0.02839 122 16 C 1S 0.00866 -0.01070 -0.00788 -0.01378 -0.01226 123 2S 0.00220 0.16350 0.06017 -0.60751 -0.11636 124 2PX 0.01667 0.14037 0.00369 -0.05393 -0.01300 125 2PY -0.28238 -0.13143 0.08254 -0.01330 -0.08098 126 2PZ -0.04533 -0.23325 -0.03942 0.13507 -0.05720 127 3S -0.25837 -0.58841 0.24612 1.57541 0.12464 128 3PX 0.31917 -0.19516 -0.34650 0.32007 0.24120 129 3PY 0.56621 0.37746 0.00155 0.10683 0.03670 130 3PZ -0.81199 0.44244 0.62950 -0.84030 0.07305 131 4XX 0.01279 0.02875 0.01728 -0.02164 0.02991 132 4YY 0.02515 0.00519 0.00030 -0.01316 -0.02363 133 4ZZ -0.04103 -0.02358 0.00778 -0.05413 -0.02327 134 4XY 0.00151 -0.05135 0.00242 0.00022 -0.06839 135 4XZ 0.04874 0.01067 -0.02580 0.04875 -0.03783 136 4YZ -0.04602 -0.06061 0.01966 -0.01516 -0.02844 137 17 C 1S 0.00000 0.00457 0.00002 0.00005 -0.03032 138 2S -0.00080 -0.10899 0.00013 0.00043 -0.43754 139 2PX 0.00033 -0.07319 0.00028 0.00034 -0.13495 140 2PY 0.02958 -0.00009 -0.10238 0.03287 0.00053 141 2PZ -0.00013 -0.02532 0.00003 -0.00022 0.08066 142 3S 0.00216 0.16550 -0.00004 -0.00052 0.76952 143 3PX -0.00027 -0.10471 -0.00033 -0.00095 0.32807 144 3PY -0.21961 0.00009 0.43413 -0.08748 -0.00160 145 3PZ -0.00001 0.25769 -0.00024 0.00030 -0.10744 146 4XX 0.00000 -0.00063 -0.00002 -0.00014 0.04199 147 4YY -0.00006 -0.04727 0.00003 0.00004 -0.04972 148 4ZZ 0.00000 0.03769 0.00003 0.00019 -0.07622 149 4XY -0.02731 0.00000 -0.05049 -0.02422 -0.00004 150 4XZ -0.00002 -0.02598 -0.00003 0.00006 -0.02773 151 4YZ 0.00000 0.00000 -0.04485 -0.02228 -0.00029 152 18 H 1S -0.42348 -0.22763 0.12583 -0.14572 -0.16387 153 2S 0.26655 0.72122 0.14932 -0.66821 0.10360 154 19 H 1S 0.00024 0.10756 0.00018 0.00084 -0.30420 155 2S -0.00065 -0.38717 0.00038 -0.00137 0.33624 156 20 H 1S 0.42383 -0.22765 -0.12584 0.14606 -0.16319 157 2S -0.26767 0.72041 -0.14915 0.66820 0.10606 158 21 O 1S 0.00970 -0.00106 -0.00843 0.00957 -0.00033 159 2S 0.03820 0.00723 0.09389 0.10185 -0.08387 160 2PX 0.10064 -0.03382 0.06440 0.07416 0.01646 161 2PY 0.02785 0.09749 0.05981 -0.03048 0.11101 162 2PZ -0.02694 0.06129 0.21002 -0.01701 0.03517 163 3S -0.46634 -0.02278 0.05887 -0.29019 -0.01931 164 3PX -0.38623 0.02314 0.15103 -0.20259 -0.00981 165 3PY 0.00686 -0.08327 -0.12043 0.07933 -0.02878 166 3PZ 0.16177 -0.11027 -0.32931 -0.00209 -0.10724 167 4XX 0.00489 0.00467 0.06655 0.04944 -0.03790 168 4YY 0.04264 0.01500 0.00046 0.06185 -0.00963 169 4ZZ -0.01306 0.00073 -0.00524 -0.00541 -0.02567 170 4XY -0.02539 0.00489 0.00488 -0.01346 -0.05393 171 4XZ 0.02079 0.02551 -0.01322 -0.02328 0.00904 172 4YZ -0.00346 0.01569 0.00362 0.01677 0.00602 173 22 O 1S -0.00970 -0.00105 0.00844 -0.00956 -0.00033 174 2S -0.03833 0.00703 -0.09366 -0.10151 -0.08215 175 2PX -0.10051 -0.03378 -0.06470 -0.07420 0.01497 176 2PY 0.02814 -0.09726 0.06004 -0.03027 -0.11281 177 2PZ 0.02707 0.06115 -0.20982 0.01666 0.03474 178 3S 0.46615 -0.02263 -0.05914 0.29017 -0.02357 179 3PX 0.38623 0.02292 -0.15047 0.20259 -0.00712 180 3PY 0.00649 0.08284 -0.12079 0.07948 0.03191 181 3PZ -0.16202 -0.11014 0.32905 0.00278 -0.10685 182 4XX -0.00497 0.00461 -0.06647 -0.04923 -0.03755 183 4YY -0.04265 0.01500 -0.00038 -0.06184 -0.00941 184 4ZZ 0.01296 0.00062 0.00531 0.00551 -0.02470 185 4XY -0.02529 -0.00494 0.00477 -0.01367 0.05382 186 4XZ -0.02080 0.02552 0.01320 0.02326 0.00914 187 4YZ -0.00354 -0.01569 0.00360 0.01666 -0.00584 188 23 H 1S 0.00029 -0.08662 0.00022 -0.00001 -0.02816 189 2S -0.00094 0.03243 -0.00031 -0.00011 -0.10383 106 107 108 109 110 V V V V V Eigenvalues -- 1.02675 1.03798 1.09767 1.09868 1.12963 1 1 C 1S 0.00260 -0.01823 0.00208 0.00481 -0.02511 2 2S 0.25622 -0.54976 0.03569 0.21379 -0.61906 3 2PX 0.02850 -0.00300 -0.02053 -0.01970 0.07840 4 2PY -0.04332 -0.22403 -0.01032 0.01896 -0.03559 5 2PZ -0.00584 0.09181 0.02876 0.10023 -0.03491 6 3S -1.04040 2.13559 0.25931 -1.17396 1.77808 7 3PX -0.13503 -0.12557 0.16387 0.46697 -0.46162 8 3PY 0.16081 1.03683 -0.23582 -0.21260 0.44304 9 3PZ -0.03647 -0.06358 -0.16689 -0.52819 0.23156 10 4XX -0.00733 -0.01707 -0.00126 -0.03499 -0.08147 11 4YY -0.00087 -0.03965 0.00188 0.04522 -0.07598 12 4ZZ 0.03329 -0.02871 0.00481 0.02093 0.08015 13 4XY 0.00579 -0.02088 -0.00893 0.04703 -0.05962 14 4XZ -0.00898 0.01797 -0.00284 -0.00898 0.02463 15 4YZ -0.01026 0.05485 0.01434 -0.02204 -0.00842 16 2 C 1S -0.00246 -0.01826 -0.00211 0.00483 -0.02513 17 2S -0.25186 -0.55172 -0.03698 0.21441 -0.61967 18 2PX -0.02870 -0.00349 0.02072 -0.01949 0.07833 19 2PY -0.04525 0.22332 -0.01024 -0.01900 0.03558 20 2PZ 0.00494 0.09238 -0.02912 0.09998 -0.03468 21 3S 1.02492 2.14392 -0.25430 -1.17780 1.78057 22 3PX 0.13512 -0.12206 -0.16563 0.46531 -0.46045 23 3PY 0.16943 -1.03200 -0.23700 0.21079 -0.44240 24 3PZ 0.03866 -0.06716 0.16835 -0.52646 0.23004 25 4XX 0.00766 -0.01709 0.00124 -0.03488 -0.08158 26 4YY 0.00112 -0.03946 -0.00213 0.04511 -0.07594 27 4ZZ -0.03319 -0.02908 -0.00469 0.02101 0.08016 28 4XY 0.00573 0.02093 -0.00869 -0.04712 0.05962 29 4XZ 0.00882 0.01816 0.00287 -0.00909 0.02478 30 4YZ -0.00978 -0.05497 0.01434 0.02214 0.00817 31 3 C 1S 0.00968 -0.00002 -0.00918 -0.02514 0.00021 32 2S 0.25226 0.19073 0.06322 -0.69282 0.33387 33 2PX 0.06449 0.11079 -0.14807 -0.02664 0.03333 34 2PY -0.03143 0.11283 -0.05953 -0.03252 -0.08736 35 2PZ 0.04181 -0.08377 -0.02401 0.08157 -0.12451 36 3S -0.81343 -0.93895 -0.12644 2.06692 -1.52901 37 3PX -0.13152 -0.81181 0.09795 0.34386 -0.46100 38 3PY -0.06323 0.22208 0.45071 0.47136 0.02789 39 3PZ -0.03901 0.69199 0.03992 -0.48856 0.47460 40 4XX -0.01253 -0.02383 -0.03275 0.00862 -0.00658 41 4YY 0.02058 0.06623 0.03498 -0.01216 0.02763 42 4ZZ 0.01915 -0.03847 0.00129 -0.07878 0.00227 43 4XY -0.01270 -0.00257 0.01152 -0.00451 0.05874 44 4XZ -0.00735 -0.00387 0.02681 0.00263 0.03558 45 4YZ 0.00129 0.01899 0.00629 0.00695 0.06127 46 4 C 1S 0.01044 0.00340 0.00625 -0.01390 -0.01359 47 2S 0.05116 -0.16707 -0.21389 -0.41482 -0.23894 48 2PX 0.06302 -0.03531 0.02313 -0.04184 0.15506 49 2PY -0.02199 0.20293 0.11070 0.07810 -0.02315 50 2PZ 0.04017 -0.16955 -0.11937 -0.07793 0.05617 51 3S -0.10508 0.46088 0.37451 0.93955 0.43200 52 3PX -0.05297 0.06939 -0.28784 -0.06194 -0.39234 53 3PY -0.02508 -0.35190 -0.56517 -0.34166 -0.04009 54 3PZ -0.29409 0.55847 0.36175 0.44307 -0.11361 55 4XX 0.00916 -0.01539 0.02506 -0.02060 -0.01852 56 4YY -0.00131 -0.00576 -0.01897 -0.03727 -0.02869 57 4ZZ 0.01458 0.00191 -0.02667 -0.00977 -0.00064 58 4XY 0.00750 0.12293 0.00810 0.08742 -0.01222 59 4XZ -0.00994 -0.01827 -0.03818 -0.01201 -0.04563 60 4YZ 0.00362 -0.02614 -0.02032 -0.05208 -0.03249 61 5 C 1S -0.01046 0.00333 -0.00625 -0.01391 -0.01357 62 2S -0.05273 -0.16669 0.21474 -0.41446 -0.23901 63 2PX -0.06259 -0.03572 -0.02299 -0.04169 0.15514 64 2PY -0.02149 -0.20275 0.11100 -0.07777 0.02304 65 2PZ -0.04086 -0.16981 0.12003 -0.07779 0.05602 66 3S 0.11024 0.45926 -0.37677 0.93959 0.43179 67 3PX 0.05188 0.07079 0.28819 -0.06192 -0.39350 68 3PY -0.02586 0.35188 -0.56568 0.33942 0.04058 69 3PZ 0.29281 0.56057 -0.36456 0.44263 -0.11311 70 4XX -0.00877 -0.01524 -0.02509 -0.02054 -0.01850 71 4YY 0.00102 -0.00593 0.01908 -0.03745 -0.02876 72 4ZZ -0.01490 0.00186 0.02668 -0.00958 -0.00059 73 4XY 0.00807 -0.12289 0.00840 -0.08739 0.01227 74 4XZ 0.01000 -0.01852 0.03823 -0.01207 -0.04565 75 4YZ 0.00335 0.02614 -0.02046 0.05197 0.03243 76 6 C 1S -0.00965 -0.00003 0.00926 -0.02513 0.00018 77 2S -0.25228 0.18977 -0.06072 -0.69312 0.33419 78 2PX -0.06533 0.11068 0.14829 -0.02626 0.03289 79 2PY -0.03054 -0.11252 -0.05931 0.03210 0.08762 80 2PZ -0.04141 -0.08415 0.02364 0.08175 -0.12456 81 3S 0.81652 -0.93815 0.11788 2.06848 -1.52944 82 3PX 0.13725 -0.81282 -0.09935 0.34434 -0.46080 83 3PY -0.06041 -0.22464 0.45200 -0.46871 -0.02951 84 3PZ 0.03414 0.69264 -0.03781 -0.48977 0.47514 85 4XX 0.01278 -0.02387 0.03272 0.00874 -0.00660 86 4YY -0.02125 0.06630 -0.03495 -0.01230 0.02778 87 4ZZ -0.01858 -0.03859 -0.00103 -0.07878 0.00216 88 4XY -0.01277 0.00236 0.01149 0.00457 -0.05880 89 4XZ 0.00752 -0.00374 -0.02678 0.00257 0.03555 90 4YZ 0.00160 -0.01887 0.00614 -0.00686 -0.06118 91 7 H 1S 0.07102 -0.13293 -0.03769 -0.05336 -0.05300 92 2S 0.12944 -0.54886 -0.04369 -0.14603 -0.17909 93 8 H 1S -0.06936 -0.13377 0.03780 -0.05301 -0.05330 94 2S -0.12461 -0.55008 0.04400 -0.14543 -0.17962 95 9 H 1S 0.03584 0.25880 0.07127 -0.02439 -0.03690 96 2S 0.14900 -0.01211 0.19233 -0.17052 0.27630 97 10 H 1S 0.08356 0.31236 0.24996 0.15176 -0.06059 98 2S -0.00182 -0.83002 -0.84932 -0.72809 -0.37192 99 11 H 1S -0.08343 0.31193 -0.25109 0.15131 -0.06026 100 2S 0.00109 -0.82973 0.85232 -0.72657 -0.37326 101 12 H 1S -0.03874 0.25903 -0.07138 -0.02478 -0.03692 102 2S -0.14768 -0.01253 -0.19115 -0.17128 0.27682 103 13 H 1S -0.02232 -0.01706 -0.08776 -0.08677 -0.01217 104 2S -0.19165 -0.32487 0.28581 -0.35143 0.14946 105 14 H 1S 0.02318 -0.01627 0.08796 -0.08659 -0.01256 106 2S 0.19078 -0.32435 -0.28445 -0.35219 0.14968 107 15 C 1S -0.00364 0.00035 -0.00389 0.01952 0.01893 108 2S 0.10499 0.09570 -0.19211 -0.00664 0.48801 109 2PX 0.16765 0.11489 -0.05907 -0.06418 0.18720 110 2PY -0.16031 0.06678 -0.02097 -0.03433 -0.08148 111 2PZ -0.06634 -0.07316 -0.10964 0.04798 0.08378 112 3S -1.31720 -0.29144 0.63987 0.21698 -0.29694 113 3PX -0.36899 -0.20139 0.09206 -0.35442 -0.26382 114 3PY 1.15759 -0.20984 -0.41475 0.07493 0.44251 115 3PZ -0.13349 0.17370 0.75890 -0.03676 -0.20596 116 4XX -0.01154 0.01596 -0.05574 0.00345 0.00680 117 4YY -0.01450 -0.00493 0.00282 -0.01675 0.07655 118 4ZZ -0.01799 0.00349 0.02815 0.06966 -0.02231 119 4XY -0.00629 -0.03958 0.01915 0.01125 -0.04605 120 4XZ 0.07714 -0.00532 0.00842 -0.00495 -0.00676 121 4YZ 0.00835 -0.07069 -0.00336 0.08423 0.04845 122 16 C 1S 0.00358 0.00034 0.00386 0.01953 0.01893 123 2S -0.10648 0.09462 0.19257 -0.00600 0.48741 124 2PX -0.16841 0.11414 0.05933 -0.06403 0.18693 125 2PY -0.16035 -0.06751 -0.02083 0.03424 0.08142 126 2PZ 0.06639 -0.07267 0.10964 0.04838 0.08353 127 3S 1.31992 -0.28226 -0.64006 0.21463 -0.29463 128 3PX 0.37113 -0.19985 -0.09107 -0.35440 -0.26356 129 3PY 1.15655 0.21630 -0.41512 -0.07672 -0.44059 130 3PZ 0.13380 0.17368 -0.75955 -0.03910 -0.20442 131 4XX 0.01155 0.01600 0.05559 0.00364 0.00664 132 4YY 0.01436 -0.00496 -0.00262 -0.01664 0.07665 133 4ZZ 0.01792 0.00365 -0.02832 0.06943 -0.02227 134 4XY -0.00675 0.03958 0.01933 -0.01118 0.04599 135 4XZ -0.07728 -0.00567 -0.00841 -0.00494 -0.00673 136 4YZ 0.00789 0.07070 -0.00323 -0.08434 -0.04833 137 17 C 1S -0.00008 0.00953 -0.00005 0.00549 -0.05020 138 2S -0.00179 0.43175 -0.00127 0.27059 -0.79113 139 2PX 0.00046 -0.32621 0.00040 -0.04178 0.05847 140 2PY -0.24163 -0.00066 0.00028 -0.00001 -0.00005 141 2PZ 0.00005 0.02851 -0.00001 -0.00731 0.00437 142 3S 0.00429 -1.30809 0.00370 -1.00048 1.58590 143 3PX -0.00151 0.97041 -0.00124 0.12646 -0.13934 144 3PY 0.77901 0.00215 -0.23862 -0.00027 0.00052 145 3PZ -0.00027 0.07043 0.00069 -0.53535 -0.08593 146 4XX -0.00018 0.13075 -0.00004 -0.07015 -0.13492 147 4YY -0.00025 0.04452 -0.00006 0.05712 0.00496 148 4ZZ 0.00012 -0.10766 -0.00006 0.00531 -0.05254 149 4XY -0.00885 -0.00010 -0.14834 -0.00034 0.00004 150 4XZ -0.00007 -0.01359 -0.00004 0.09867 0.16505 151 4YZ 0.09563 0.00020 -0.10785 -0.00016 0.00016 152 18 H 1S 0.08321 0.05173 -0.19640 0.10478 -0.07531 153 2S 0.11890 0.16727 -0.16771 -0.10843 -0.01979 154 19 H 1S 0.00024 -0.41327 0.00019 0.02843 -0.08650 155 2S -0.00111 0.92479 -0.00215 0.68649 -0.27909 156 20 H 1S -0.08405 0.05146 0.19604 0.10551 -0.07590 157 2S -0.11967 0.16707 0.16745 -0.10793 -0.02020 158 21 O 1S 0.00652 -0.00104 -0.00609 0.00868 0.01165 159 2S 0.48354 -0.11392 -0.03280 0.12083 0.20632 160 2PX -0.26342 0.04758 0.29700 0.00519 0.07052 161 2PY 0.39016 -0.09050 0.25156 -0.06772 0.24282 162 2PZ -0.03701 0.03859 0.36805 -0.47348 -0.13632 163 3S -1.15139 0.13165 0.01399 -0.39605 -0.65615 164 3PX 0.48053 -0.17469 -0.53268 -0.11009 -0.04527 165 3PY -0.65316 0.21138 -0.37698 0.14478 -0.36214 166 3PZ -0.00568 -0.11561 -0.52800 0.84535 0.24106 167 4XX 0.14248 -0.08167 0.09018 0.08467 0.14088 168 4YY 0.09064 -0.02072 -0.06404 -0.01046 -0.07312 169 4ZZ 0.21457 -0.01001 -0.05615 0.01702 0.13485 170 4XY 0.02094 -0.03922 0.02186 0.02754 0.02817 171 4XZ -0.00782 -0.00225 0.08518 -0.02488 -0.01061 172 4YZ -0.01540 -0.05172 0.00395 0.02511 0.00430 173 22 O 1S -0.00652 -0.00108 0.00608 0.00871 0.01162 174 2S -0.48349 -0.11649 0.03286 0.12105 0.20579 175 2PX 0.26305 0.04849 -0.29698 0.00415 0.07112 176 2PY 0.38942 0.09257 0.25110 0.06884 -0.24295 177 2PZ 0.03718 0.03826 -0.36662 -0.47446 -0.13602 178 3S 1.15089 0.13771 -0.01384 -0.39640 -0.65513 179 3PX -0.47951 -0.17652 0.53320 -0.10823 -0.04643 180 3PY -0.65234 -0.21491 -0.37595 -0.14661 0.36228 181 3PZ 0.00539 -0.11484 0.52561 0.84669 0.24066 182 4XX -0.14233 -0.08256 -0.09008 0.08440 0.14093 183 4YY -0.09055 -0.02125 0.06395 -0.01020 -0.07336 184 4ZZ -0.21472 -0.01099 0.05628 0.01725 0.13457 185 4XY 0.02098 0.03934 0.02185 -0.02742 -0.02812 186 4XZ 0.00788 -0.00220 -0.08508 -0.02521 -0.01041 187 4YZ -0.01557 0.05167 0.00401 -0.02509 -0.00448 188 23 H 1S -0.00028 0.09514 -0.00021 0.03013 -0.05506 189 2S -0.00170 0.70887 -0.00133 0.20571 -0.49039 111 112 113 114 115 V V V V V Eigenvalues -- 1.18743 1.18863 1.22329 1.23674 1.28180 1 1 C 1S 0.01035 -0.01141 0.02480 -0.00315 0.02118 2 2S 0.19279 -0.23992 0.69870 -0.18925 0.48406 3 2PX -0.01919 0.08310 -0.08261 -0.00168 -0.10696 4 2PY -0.06495 0.07000 -0.07293 0.02867 -0.09122 5 2PZ 0.03122 -0.06403 0.04349 0.04879 0.08952 6 3S -0.48214 0.23662 -1.01684 0.13745 -1.06955 7 3PX 0.70299 -0.25995 0.14601 -0.12193 0.62832 8 3PY 0.53444 -0.14440 -0.58027 -0.32420 0.22405 9 3PZ -0.87822 0.15538 0.38599 0.12020 -0.52858 10 4XX 0.05964 -0.02141 0.07178 -0.00436 -0.03033 11 4YY -0.00059 -0.04586 0.01783 -0.01928 0.09589 12 4ZZ -0.05465 0.04605 -0.01062 0.00714 -0.03348 13 4XY -0.02982 -0.01161 -0.00259 -0.14325 0.04408 14 4XZ -0.02332 0.02128 -0.08620 -0.02027 -0.05402 15 4YZ 0.04363 -0.03469 -0.01101 -0.15696 0.05161 16 2 C 1S -0.00979 -0.01195 -0.02475 -0.00300 0.02123 17 2S -0.18106 -0.25116 -0.69820 -0.18552 0.48519 18 2PX 0.01515 0.08432 0.08219 -0.00208 -0.10716 19 2PY -0.06142 -0.07315 -0.07257 -0.02835 0.09108 20 2PZ -0.02813 -0.06584 -0.04298 0.04885 0.08970 21 3S 0.47070 0.26231 1.01550 0.13307 -1.07238 22 3PX -0.69004 -0.29372 -0.14457 -0.12199 0.62918 23 3PY 0.52520 0.16622 -0.57915 0.32663 -0.22310 24 3PZ 0.87041 0.19615 -0.38746 0.12383 -0.52909 25 4XX -0.05858 -0.02438 -0.07178 -0.00399 -0.03016 26 4YY 0.00268 -0.04593 -0.01763 -0.01942 0.09599 27 4ZZ 0.05251 0.04864 0.01044 0.00735 -0.03365 28 4XY -0.03026 0.01017 -0.00212 0.14331 -0.04409 29 4XZ 0.02222 0.02264 0.08597 -0.02070 -0.05416 30 4YZ 0.04197 0.03653 -0.01045 0.15696 -0.05145 31 3 C 1S 0.00600 -0.00204 0.01365 0.00715 0.01127 32 2S -0.45997 0.31843 0.21624 0.24546 0.10057 33 2PX 0.02411 -0.17668 -0.04046 -0.03116 -0.11828 34 2PY -0.25097 -0.09611 -0.28580 0.08220 -0.06259 35 2PZ 0.13489 -0.05426 -0.06655 0.05236 0.03476 36 3S -0.21013 -0.62495 -1.31887 -1.24952 -0.11409 37 3PX -0.08087 0.25400 0.36137 0.23517 0.59720 38 3PY 0.32519 0.13383 1.81899 -0.80478 0.76828 39 3PZ -0.51577 0.03638 0.41448 -0.98493 -0.52859 40 4XX 0.03792 -0.02978 0.00411 -0.09304 0.02237 41 4YY -0.05113 0.03894 0.13045 0.01939 0.06612 42 4ZZ -0.01823 0.01884 -0.09091 0.05636 -0.09781 43 4XY 0.03590 0.01597 -0.02952 0.00951 0.02106 44 4XZ 0.11318 0.01863 0.02145 -0.05201 -0.07410 45 4YZ 0.03746 0.07147 0.06426 -0.00312 0.04298 46 4 C 1S -0.03525 0.00625 0.00834 -0.04781 -0.03659 47 2S -0.46156 0.21402 0.03523 -0.92902 -0.49202 48 2PX -0.06806 0.04804 -0.01402 0.10678 -0.20071 49 2PY -0.01914 0.02655 -0.03913 -0.05299 0.01817 50 2PZ -0.11704 -0.06058 0.14656 0.06616 0.04084 51 3S 1.62158 -0.08250 -1.17042 2.57916 1.41543 52 3PX 0.35340 -0.27906 -0.31765 -0.04794 0.32228 53 3PY -0.16563 -0.09060 -1.04058 -0.36139 -0.50631 54 3PZ 0.56443 0.06356 -0.28289 -0.64280 -0.03293 55 4XX 0.00359 -0.01742 -0.01017 -0.01358 -0.09768 56 4YY -0.01642 -0.00277 -0.02375 -0.08406 -0.04156 57 4ZZ -0.05220 0.04963 0.02964 -0.04544 0.05054 58 4XY -0.00075 -0.02092 0.01077 -0.06076 0.11254 59 4XZ -0.05427 -0.08139 0.01962 -0.00228 -0.01077 60 4YZ -0.02729 -0.04525 -0.07311 0.09505 -0.05732 61 5 C 1S 0.03490 0.00788 -0.00865 -0.04777 -0.03660 62 2S 0.45042 0.23559 -0.04135 -0.92911 -0.49209 63 2PX 0.06559 0.05120 0.01413 0.10678 -0.20061 64 2PY -0.01795 -0.02736 -0.03863 0.05316 -0.01832 65 2PZ 0.11981 -0.05556 -0.14602 0.06702 0.04089 66 3S -1.61497 -0.15491 1.18564 2.57297 1.41466 67 3PX -0.33932 -0.29347 0.31970 -0.05002 0.32099 68 3PY -0.16907 0.07893 -1.03843 0.36805 0.50735 69 3PZ -0.56716 0.03772 0.27821 -0.64335 -0.03212 70 4XX -0.00279 -0.01754 0.01009 -0.01364 -0.09759 71 4YY 0.01654 -0.00198 0.02347 -0.08393 -0.04184 72 4ZZ 0.04972 0.05204 -0.03022 -0.04554 0.05069 73 4XY -0.00179 0.02094 0.01098 0.06073 -0.11261 74 4XZ 0.05809 -0.07886 -0.01931 -0.00202 -0.01093 75 4YZ -0.02944 0.04354 -0.07364 -0.09466 0.05728 76 6 C 1S -0.00589 -0.00236 -0.01359 0.00719 0.01125 77 2S 0.44484 0.33895 -0.21602 0.24558 0.10050 78 2PX -0.01580 -0.17761 0.04092 -0.03124 -0.11839 79 2PY -0.25512 0.08319 -0.28658 -0.08066 0.06276 80 2PZ -0.13262 -0.06011 0.06670 0.05200 0.03472 81 3S 0.23845 -0.60936 1.31451 -1.25341 -0.11493 82 3PX 0.06858 0.25676 -0.36140 0.23703 0.59771 83 3PY 0.33046 -0.11174 1.82288 0.79563 -0.76874 84 3PZ 0.51404 0.05814 -0.41804 -0.98232 -0.52879 85 4XX -0.03653 -0.03144 -0.00434 -0.09284 0.02241 86 4YY 0.04920 0.04099 -0.13064 0.01999 0.06628 87 4ZZ 0.01742 0.01979 0.09118 0.05572 -0.09805 88 4XY 0.03670 -0.01443 -0.02951 -0.00932 -0.02097 89 4XZ -0.11398 0.01322 -0.02188 -0.05188 -0.07405 90 4YZ 0.04079 -0.06942 0.06412 0.00266 -0.04290 91 7 H 1S -0.33071 0.01958 0.24699 0.10261 -0.09814 92 2S -0.35244 0.10233 0.31189 -0.04189 -0.23376 93 8 H 1S 0.32937 0.03426 -0.24669 0.10398 -0.09804 94 2S 0.34698 0.11798 -0.31287 -0.03997 -0.23360 95 9 H 1S 0.05860 -0.02809 0.55255 -0.08832 0.21627 96 2S 0.18985 0.26026 0.81170 -0.22282 0.25380 97 10 H 1S -0.06540 0.04201 -0.11354 -0.15486 -0.16388 98 2S -0.39428 -0.27123 -0.06082 -0.36008 -0.07294 99 11 H 1S 0.06328 0.04559 0.11239 -0.15528 -0.16404 100 2S 0.40678 -0.25161 0.05999 -0.36100 -0.07356 101 12 H 1S -0.05710 -0.03282 -0.55257 -0.08539 0.21665 102 2S -0.20180 0.24810 -0.81332 -0.21859 0.25439 103 13 H 1S 0.26792 0.05742 -0.03907 -0.15753 -0.17432 104 2S 0.43542 0.15208 -0.08778 -0.14215 -0.38527 105 14 H 1S -0.27046 0.04504 0.03782 -0.15756 -0.17439 106 2S -0.44249 0.13165 0.08602 -0.14250 -0.38535 107 15 C 1S -0.00014 -0.00542 -0.00345 -0.00485 -0.00759 108 2S 0.62561 0.24880 -0.03351 0.08287 -0.15394 109 2PX 0.11704 0.16332 0.01242 0.00819 -0.10309 110 2PY -0.12125 0.06114 0.10857 0.05893 -0.10892 111 2PZ 0.12159 -0.06972 0.10871 0.10867 0.01685 112 3S -2.43924 -0.71102 1.11156 -0.17215 0.06091 113 3PX 0.75466 -0.04274 -0.24069 -0.15923 0.59075 114 3PY 1.10102 -0.19802 -0.82390 -0.36847 0.27753 115 3PZ -0.91372 -0.06671 -0.32724 -0.00213 -0.37851 116 4XX -0.01569 -0.06103 0.02433 -0.12566 -0.16232 117 4YY 0.00213 0.03780 0.00751 0.00592 0.04616 118 4ZZ -0.01451 0.01527 -0.00618 0.09155 0.03216 119 4XY -0.01754 0.11048 0.03035 -0.13440 -0.04389 120 4XZ -0.01052 -0.06025 -0.03766 0.00472 -0.01958 121 4YZ 0.00320 0.00762 0.04761 -0.05602 0.03184 122 16 C 1S 0.00037 -0.00539 0.00344 -0.00490 -0.00761 123 2S -0.63663 0.21954 0.03285 0.08302 -0.15423 124 2PX -0.12450 0.15753 -0.01305 0.00832 -0.10321 125 2PY -0.11826 -0.06621 0.10857 -0.05943 0.10885 126 2PZ -0.11804 -0.07570 -0.10788 0.10925 0.01687 127 3S 2.47018 -0.60232 -1.11031 -0.16849 0.06217 128 3PX -0.75206 -0.07585 0.24065 -0.15877 0.59125 129 3PY 1.09015 0.24495 -0.82276 0.37179 -0.27590 130 3PZ 0.91671 -0.02433 0.32662 -0.00492 -0.37885 131 4XX 0.01847 -0.06027 -0.02488 -0.12572 -0.16240 132 4YY -0.00392 0.03759 -0.00768 0.00589 0.04622 133 4ZZ 0.01382 0.01589 0.00674 0.09162 0.03214 134 4XY -0.01233 -0.11103 0.03132 0.13420 0.04382 135 4XZ 0.01328 -0.05959 0.03789 0.00465 -0.01947 136 4YZ 0.00362 -0.00731 0.04788 0.05567 -0.03189 137 17 C 1S -0.00007 0.00413 0.00005 0.02481 -0.05852 138 2S -0.00079 0.04922 0.00105 0.47400 -0.90351 139 2PX 0.00197 -0.07838 0.00078 0.27455 -0.04627 140 2PY 0.04942 0.00119 0.02976 -0.00009 -0.00004 141 2PZ -0.00303 0.12856 -0.00013 0.02773 0.04703 142 3S -0.00143 0.04694 -0.00112 -0.43287 2.59720 143 3PX 0.00635 -0.28588 -0.00034 -0.41976 0.20956 144 3PY 0.60722 0.01335 -0.38474 0.00073 0.00020 145 3PZ 0.01627 -0.68639 0.00014 -0.43758 -0.33741 146 4XX -0.00037 0.01571 -0.00003 -0.02628 -0.03832 147 4YY 0.00159 -0.06460 0.00036 0.10324 0.04405 148 4ZZ -0.00250 0.10718 -0.00019 0.01117 -0.07018 149 4XY 0.04821 0.00112 -0.03783 0.00011 0.00004 150 4XZ 0.00424 -0.18354 0.00023 -0.02899 0.02002 151 4YZ -0.06276 -0.00153 0.00507 0.00013 0.00013 152 18 H 1S 0.18586 -0.06023 0.10720 0.19940 -0.08604 153 2S 0.19375 0.26191 -0.07149 -0.08958 -0.34281 154 19 H 1S -0.00025 0.01555 0.00009 0.07439 -0.26856 155 2S -0.00964 0.40606 0.00042 0.46412 -0.14067 156 20 H 1S -0.18259 -0.06879 -0.10589 0.20021 -0.08604 157 2S -0.20608 0.25343 0.07015 -0.08953 -0.34299 158 21 O 1S 0.00488 -0.01169 -0.00108 0.00902 0.00330 159 2S 0.17074 -0.24862 0.02574 0.09566 -0.11973 160 2PX -0.10051 -0.40249 0.14601 -0.04265 -0.23897 161 2PY -0.08376 -0.11302 -0.03634 -0.20885 0.05091 162 2PZ 0.24177 -0.17213 -0.11711 0.06979 0.13421 163 3S 0.06958 0.56361 0.07623 -0.14356 -0.03401 164 3PX 0.51996 0.80569 -0.29972 0.15958 0.67132 165 3PY 0.08862 0.21614 0.10397 0.42566 0.03554 166 3PZ -0.60809 0.22698 0.33163 -0.06749 -0.46462 167 4XX 0.04861 -0.09466 0.01634 0.08109 0.04926 168 4YY 0.09437 0.04637 0.00525 0.01910 -0.11253 169 4ZZ 0.01799 -0.16944 -0.01652 -0.01915 0.00402 170 4XY 0.00791 0.01504 -0.01122 0.03097 0.02184 171 4XZ -0.07868 0.03964 -0.03106 -0.03064 0.04269 172 4YZ -0.02017 0.07148 0.05015 -0.06151 -0.06779 173 22 O 1S -0.00433 -0.01191 0.00116 0.00899 0.00328 174 2S -0.15899 -0.25650 -0.02467 0.09543 -0.12001 175 2PX 0.11912 -0.39811 -0.14481 -0.04218 -0.23897 176 2PY -0.08839 0.10897 -0.03581 0.20900 -0.05109 177 2PZ -0.23354 -0.18257 0.11826 0.06981 0.13427 178 3S -0.09558 0.56029 -0.07815 -0.14164 -0.03321 179 3PX -0.55681 0.78238 0.29770 0.15909 0.67145 180 3PY 0.09742 -0.21132 0.10300 -0.42601 -0.03501 181 3PZ 0.59703 0.25330 -0.33329 -0.06727 -0.46490 182 4XX -0.04418 -0.09687 -0.01561 0.08120 0.04930 183 4YY -0.09631 0.04194 -0.00547 0.01895 -0.11273 184 4ZZ -0.01020 -0.17014 0.01694 -0.01938 0.00395 185 4XY 0.00853 -0.01479 -0.01127 -0.03091 -0.02189 186 4XZ 0.07673 0.04333 0.03081 -0.03080 0.04273 187 4YZ -0.01687 -0.07199 0.05077 0.06128 0.06765 188 23 H 1S 0.00541 -0.22864 0.00060 0.07503 -0.25271 189 2S 0.00057 -0.02555 -0.00052 -0.24947 -0.38311 116 117 118 119 120 V V V V V Eigenvalues -- 1.29236 1.37843 1.37961 1.42828 1.44446 1 1 C 1S -0.03297 0.00013 -0.02303 0.00372 0.00098 2 2S -0.57019 -0.01801 -0.42836 0.02309 0.19445 3 2PX -0.02445 0.04436 0.02980 0.01094 -0.01634 4 2PY -0.05744 -0.01360 -0.04783 0.02479 -0.13664 5 2PZ 0.18402 0.00190 -0.11525 -0.05496 0.11330 6 3S 2.39557 -0.02265 1.95075 -0.48034 0.40144 7 3PX 0.62095 -0.05502 -0.93893 0.18468 0.41449 8 3PY 0.01683 0.01996 -0.26994 -0.20761 0.94033 9 3PZ -1.26624 -0.01776 0.74825 -0.08381 -0.59584 10 4XX -0.05747 0.17010 -0.08303 -0.01574 0.20355 11 4YY -0.00979 -0.01776 -0.00605 0.04842 0.03772 12 4ZZ -0.00712 -0.15494 0.05167 -0.05639 -0.21946 13 4XY -0.08047 -0.03360 0.01628 -0.00093 -0.03548 14 4XZ 0.04919 0.02549 0.01137 -0.08395 -0.01867 15 4YZ 0.02760 -0.05116 0.02457 -0.05577 -0.08786 16 2 C 1S 0.03294 -0.00087 0.02300 0.00374 0.00098 17 2S 0.56970 -0.03675 0.42738 0.02337 0.19465 18 2PX 0.02445 0.04563 -0.02797 0.01093 -0.01644 19 2PY -0.05715 0.01558 -0.04721 -0.02471 0.13652 20 2PZ -0.18413 -0.00312 0.11526 -0.05485 0.11352 21 3S -2.39383 0.06374 -1.94818 -0.48183 0.39949 22 3PX -0.62128 -0.09670 0.93579 0.18557 0.41590 23 3PY 0.01432 -0.00696 -0.27044 0.20640 -0.93994 24 3PZ 1.26639 0.01646 -0.74884 -0.08444 -0.59844 25 4XX 0.05738 0.16641 0.09018 -0.01561 0.20345 26 4YY 0.00959 -0.01808 0.00521 0.04829 0.03757 27 4ZZ 0.00736 -0.15250 -0.05811 -0.05638 -0.21922 28 4XY -0.08031 0.03294 0.01766 0.00103 0.03560 29 4XZ -0.04929 0.02590 -0.01026 -0.08400 -0.01867 30 4YZ 0.02756 0.05036 0.02654 0.05590 0.08816 31 3 C 1S 0.01324 0.00238 -0.00267 -0.04332 -0.01640 32 2S -0.13361 0.04829 -0.08280 -0.47672 -0.25435 33 2PX -0.06094 -0.02551 0.01606 0.04397 0.06520 34 2PY -0.17706 0.06427 -0.00207 -0.01817 -0.13823 35 2PZ 0.11652 -0.00039 0.04892 0.00016 -0.02256 36 3S -0.39216 0.12575 0.96647 1.50270 0.70442 37 3PX 0.67592 0.09636 0.05975 -0.10922 -0.50568 38 3PY 0.38031 0.05480 0.21973 -0.04271 1.03200 39 3PZ -0.31110 0.23424 -0.71868 -0.13151 0.63278 40 4XX 0.00826 -0.11786 -0.07753 -0.01473 -0.21056 41 4YY 0.05653 -0.00527 -0.01589 0.04181 0.05565 42 4ZZ -0.04022 0.11466 0.07709 -0.09454 0.14015 43 4XY -0.06903 -0.08705 0.01667 -0.08757 0.05304 44 4XZ 0.01188 -0.02106 0.01282 -0.12470 0.13198 45 4YZ -0.06184 -0.10828 -0.03599 -0.04918 -0.14513 46 4 C 1S 0.00893 0.02313 -0.02538 -0.00546 0.00166 47 2S 0.22862 0.32336 -0.32183 -0.25046 -0.18737 48 2PX 0.13784 -0.11835 -0.19076 0.10332 -0.09882 49 2PY -0.02399 0.08017 0.04603 -0.06165 -0.04252 50 2PZ 0.04181 -0.15259 -0.04566 0.14933 0.14423 51 3S -0.73178 -0.63545 1.23405 0.04054 -0.59658 52 3PX -0.93982 0.18852 1.01076 -0.32166 0.17133 53 3PY -0.55597 0.02939 0.04166 0.17150 0.19944 54 3PZ -0.55005 0.30801 0.28601 -0.10390 0.22969 55 4XX -0.01974 0.04587 0.02049 -0.06083 0.13163 56 4YY 0.00512 0.03354 0.00015 -0.01451 0.00913 57 4ZZ 0.04096 -0.04504 -0.06841 0.06185 -0.15041 58 4XY -0.01415 -0.00313 -0.03813 0.15804 -0.23661 59 4XZ 0.09389 0.02993 -0.09738 0.12216 -0.14478 60 4YZ -0.02133 0.14144 0.01698 -0.01646 -0.09448 61 5 C 1S -0.00892 0.02206 0.02635 -0.00542 0.00161 62 2S -0.22833 0.30971 0.33540 -0.24985 -0.18786 63 2PX -0.13774 -0.12629 0.18555 0.10345 -0.09900 64 2PY -0.02403 -0.08191 0.04272 0.06160 0.04220 65 2PZ -0.04184 -0.15442 0.03927 0.14947 0.14415 66 3S 0.73094 -0.58484 -1.26121 0.03880 -0.59350 67 3PX 0.93998 0.23161 -1.00184 -0.32324 0.17178 68 3PY -0.55613 -0.03191 0.03970 -0.17108 -0.19972 69 3PZ 0.54952 0.32062 -0.27238 -0.10488 0.22910 70 4XX 0.01976 0.04678 -0.01831 -0.06076 0.13127 71 4YY -0.00506 0.03381 0.00123 -0.01476 0.00923 72 4ZZ -0.04101 -0.04827 0.06630 0.06206 -0.15021 73 4XY -0.01403 0.00470 -0.03788 -0.15821 0.23695 74 4XZ -0.09393 0.02596 0.09841 0.12208 -0.14471 75 4YZ -0.02129 -0.14194 0.01100 0.01647 0.09458 76 6 C 1S -0.01323 0.00222 0.00281 -0.04332 -0.01637 77 2S 0.13368 0.04393 0.08526 -0.47649 -0.25351 78 2PX 0.06116 -0.02451 -0.01707 0.04358 0.06485 79 2PY -0.17683 -0.06426 -0.00457 0.01818 0.13826 80 2PZ -0.11682 0.00152 -0.04907 0.00018 -0.02243 81 3S 0.39133 0.17117 -0.96197 1.50203 0.70116 82 3PX -0.67677 0.09865 -0.05665 -0.10806 -0.50516 83 3PY 0.37934 -0.06548 0.21516 0.04313 -1.03194 84 3PZ 0.31227 0.20406 0.72995 -0.13127 0.63096 85 4XX -0.00811 -0.12100 0.07248 -0.01475 -0.21076 86 4YY -0.05648 -0.00617 0.01571 0.04180 0.05530 87 4ZZ 0.04004 0.11799 -0.07212 -0.09452 0.14066 88 4XY -0.06905 0.08625 0.02023 0.08768 -0.05354 89 4XZ -0.01189 -0.02053 -0.01340 -0.12464 0.13181 90 4YZ -0.06206 0.10964 -0.03115 0.04915 0.14505 91 7 H 1S -0.46681 0.01321 0.08820 -0.01328 -0.32049 92 2S -0.79180 0.02585 0.23079 -0.00236 -0.45433 93 8 H 1S 0.46670 0.01742 -0.08784 -0.01355 -0.32067 94 2S 0.79159 0.03652 -0.22978 -0.00297 -0.45476 95 9 H 1S 0.10358 0.11148 -0.04845 -0.21159 0.08900 96 2S 0.18755 -0.03263 0.04195 -0.18947 0.35113 97 10 H 1S -0.16538 0.13405 0.06383 -0.01087 0.04238 98 2S -0.05638 0.10880 0.09753 -0.23255 0.06354 99 11 H 1S 0.16542 0.13688 -0.05801 -0.01111 0.04220 100 2S 0.05631 0.11338 -0.09268 -0.23261 0.06324 101 12 H 1S -0.10355 0.10929 0.05342 -0.21158 0.08895 102 2S -0.18725 -0.03106 -0.04253 -0.18953 0.35114 103 13 H 1S -0.19575 0.13357 0.22810 -0.01222 -0.03258 104 2S -0.32653 -0.20015 0.44193 0.16807 -0.05457 105 14 H 1S 0.19582 0.14315 -0.22226 -0.01266 -0.03253 106 2S 0.32677 -0.18132 -0.44990 0.16746 -0.05417 107 15 C 1S 0.01411 -0.01394 0.02199 0.03422 0.02501 108 2S 0.35864 -0.27177 0.34268 0.59487 0.32589 109 2PX 0.20083 -0.03603 0.00957 0.10880 0.07051 110 2PY 0.00571 0.01545 0.00184 -0.02313 -0.06393 111 2PZ -0.05124 -0.13370 0.08954 0.16265 0.04901 112 3S -0.43786 0.38311 -1.70084 -1.40795 -0.71240 113 3PX -1.34788 -0.10794 0.01634 0.10668 0.06828 114 3PY 0.07334 -0.07778 1.93259 -0.26416 0.02983 115 3PZ 0.82173 0.28041 -0.16503 -0.58595 -0.34617 116 4XX -0.03445 0.04639 0.18897 0.20752 0.01169 117 4YY 0.01187 -0.00860 -0.01649 0.09583 0.04986 118 4ZZ 0.08979 -0.07570 -0.13743 -0.30685 -0.03838 119 4XY 0.00041 -0.26189 -0.03794 0.06229 0.16980 120 4XZ -0.05199 0.14862 -0.05724 -0.03821 -0.00411 121 4YZ -0.02950 -0.13714 -0.00262 -0.10514 0.03283 122 16 C 1S -0.01408 -0.01305 -0.02258 0.03423 0.02504 123 2S -0.35821 -0.25738 -0.35421 0.59496 0.32577 124 2PX -0.20072 -0.03560 -0.01111 0.10888 0.07036 125 2PY 0.00568 -0.01537 0.00134 0.02293 0.06397 126 2PZ 0.05123 -0.12989 -0.09502 0.16249 0.04915 127 3S 0.43706 0.31228 1.71715 -1.40695 -0.71112 128 3PX 1.34804 -0.10654 -0.02120 0.10619 0.06736 129 3PY 0.07408 -0.00303 1.93328 0.26822 -0.02927 130 3PZ -0.82190 0.27319 0.17846 -0.58420 -0.34552 131 4XX 0.03460 0.05400 -0.18666 0.20762 0.01199 132 4YY -0.01184 -0.00944 0.01603 0.09571 0.04991 133 4ZZ -0.08988 -0.08106 0.13410 -0.30676 -0.03858 134 4XY 0.00040 0.26314 -0.02743 -0.06229 -0.16979 135 4XZ 0.05198 0.14622 0.06342 -0.03822 -0.00424 136 4YZ -0.02933 0.13717 0.00294 0.10574 -0.03271 137 17 C 1S -0.00001 -0.01558 -0.00030 -0.02490 -0.02012 138 2S -0.00017 -0.39580 -0.00782 -0.20656 -0.21133 139 2PX -0.00014 -0.00513 -0.00005 -0.02697 -0.03302 140 2PY -0.05667 0.00343 -0.16436 -0.00019 -0.00006 141 2PZ -0.00006 0.00008 -0.00005 -0.02581 -0.02506 142 3S -0.00008 1.06795 0.02094 0.88069 0.64191 143 3PX 0.00058 -0.16521 -0.00339 0.28821 0.28477 144 3PY -0.41635 0.01810 -0.87806 -0.00072 0.00001 145 3PZ 0.00049 -0.39862 -0.00839 0.01689 0.18124 146 4XX 0.00009 -0.14216 -0.00294 -0.04625 0.00886 147 4YY -0.00009 0.08705 0.00166 -0.01190 -0.02554 148 4ZZ -0.00005 0.04723 0.00113 0.04179 -0.00787 149 4XY -0.07230 -0.00041 0.02036 -0.00042 -0.00011 150 4XZ 0.00003 0.08056 0.00162 -0.07015 -0.02161 151 4YZ 0.03552 -0.00520 0.25679 -0.00034 -0.00016 152 18 H 1S -0.27103 0.00592 0.17923 0.07280 0.03014 153 2S -0.27712 0.11658 0.29582 0.06739 -0.03988 154 19 H 1S -0.00012 0.01990 0.00051 -0.14646 -0.11451 155 2S -0.00022 -0.08560 -0.00171 -0.13318 -0.19631 156 20 H 1S 0.27096 0.01352 -0.17897 0.07213 0.02997 157 2S 0.27714 0.12884 -0.29099 0.06605 -0.03998 158 21 O 1S 0.00717 0.01893 -0.00539 -0.01742 -0.01066 159 2S 0.11923 0.13799 0.01967 -0.16052 -0.07297 160 2PX 0.10314 -0.17238 0.32621 -0.05497 0.01624 161 2PY 0.08284 0.02979 0.13041 -0.05061 -0.01216 162 2PZ -0.21417 -0.13081 -0.13179 0.08110 0.02288 163 3S -0.62392 -0.74694 0.22419 0.68572 0.33299 164 3PX -0.46717 0.35838 -0.91105 0.48027 0.16084 165 3PY -0.13701 0.12256 -0.53718 0.10471 -0.01811 166 3PZ 0.57734 0.25791 0.54203 -0.28058 -0.20860 167 4XX 0.07826 0.00669 -0.10268 -0.24981 -0.03286 168 4YY 0.01674 -0.06363 -0.07765 -0.00676 -0.00249 169 4ZZ -0.00339 0.21834 0.17677 0.08750 -0.03264 170 4XY -0.03062 0.13905 -0.09832 0.06037 -0.00389 171 4XZ 0.01031 -0.01931 -0.10535 -0.07055 0.02078 172 4YZ 0.03233 0.03477 0.00726 0.13692 0.02935 173 22 O 1S -0.00719 0.01869 0.00617 -0.01740 -0.01061 174 2S -0.11954 0.13856 -0.01374 -0.16039 -0.07198 175 2PX -0.10280 -0.15890 -0.33288 -0.05524 0.01654 176 2PY 0.08239 -0.03520 0.12893 0.05073 0.01233 177 2PZ 0.21458 -0.13614 0.12618 0.08162 0.02289 178 3S 0.62488 -0.73684 -0.25535 0.68500 0.33054 179 3PX 0.46646 0.32079 0.92441 0.48129 0.15999 180 3PY -0.13580 -0.10016 -0.54103 -0.10542 0.01772 181 3PZ -0.57827 0.27989 -0.53072 -0.28227 -0.20833 182 4XX -0.07838 0.00261 0.10292 -0.25029 -0.03289 183 4YY -0.01695 -0.06685 0.07507 -0.00635 -0.00208 184 4ZZ 0.00347 0.22529 -0.16761 0.08770 -0.03231 185 4XY -0.03050 -0.13486 -0.10406 -0.06014 0.00396 186 4XZ -0.01026 -0.02359 0.10430 -0.07049 0.02046 187 4YZ 0.03237 -0.03527 0.00596 -0.13661 -0.02929 188 23 H 1S 0.00011 -0.16364 -0.00326 -0.04086 0.00180 189 2S 0.00026 -0.22770 -0.00456 0.05818 0.04850 121 122 123 124 125 V V V V V Eigenvalues -- 1.45107 1.48257 1.50277 1.51874 1.53107 1 1 C 1S 0.00638 0.00078 -0.04018 -0.00234 -0.00479 2 2S 0.07483 0.18059 -0.70851 -0.11289 -0.23056 3 2PX 0.00680 -0.10155 0.02652 0.06412 0.20613 4 2PY -0.02029 -0.05481 -0.02075 0.02547 0.04916 5 2PZ 0.00966 0.06253 -0.13654 -0.01010 0.00938 6 3S 0.13812 -0.00812 4.76977 0.91598 0.04907 7 3PX -0.03667 0.18224 -1.69527 -0.81289 -0.28052 8 3PY 0.26965 0.19438 -2.54939 0.30723 -0.33870 9 3PZ 0.20032 -0.03033 2.11523 0.72222 0.25007 10 4XX 0.07234 -0.13329 -0.16627 0.19676 0.22963 11 4YY -0.00761 0.00912 0.00997 -0.02113 -0.07780 12 4ZZ -0.06704 0.10359 0.15106 -0.17170 -0.13191 13 4XY -0.01347 0.10327 -0.03830 0.00961 0.38167 14 4XZ -0.03004 -0.02483 -0.00973 -0.02016 -0.06039 15 4YZ -0.01295 0.21211 -0.03731 -0.04965 0.26286 16 2 C 1S -0.00637 0.00082 0.04017 0.00236 -0.00471 17 2S -0.07477 0.18139 0.70844 0.11339 -0.22908 18 2PX -0.00677 -0.10167 -0.02673 -0.06468 0.20596 19 2PY -0.02038 0.05473 -0.02096 0.02542 -0.04904 20 2PZ -0.00983 0.06266 0.13639 0.01005 0.00948 21 3S -0.13941 -0.01303 -4.76971 -0.91664 0.03874 22 3PX 0.03690 0.18401 1.69633 0.81296 -0.27638 23 3PY 0.27056 -0.19666 -2.54557 0.30863 0.33478 24 3PZ -0.20014 -0.03279 -2.11856 -0.72204 0.24597 25 4XX -0.07237 -0.13325 0.16600 -0.19749 0.22974 26 4YY 0.00773 0.00949 -0.00986 0.02142 -0.07753 27 4ZZ 0.06690 0.10316 -0.15094 0.17210 -0.13228 28 4XY -0.01346 -0.10335 -0.03738 0.01053 -0.38151 29 4XZ 0.02989 -0.02483 0.00985 0.02051 -0.06070 30 4YZ -0.01277 -0.21235 -0.03644 -0.04915 -0.26300 31 3 C 1S -0.00559 0.03029 0.00257 -0.02773 0.00346 32 2S -0.08556 0.30308 -0.31365 -0.60217 0.22021 33 2PX -0.07914 -0.07315 0.23172 0.12423 -0.01168 34 2PY -0.06461 -0.00250 -0.09851 -0.01072 0.01388 35 2PZ 0.03165 -0.01822 -0.02227 0.04715 0.00762 36 3S 0.45974 -1.19009 2.60150 2.12824 -0.83347 37 3PX 0.44667 0.13651 0.01972 -0.04445 0.15642 38 3PY 0.52496 0.10578 2.20733 0.37126 -0.43266 39 3PZ -0.04583 -0.40077 0.63218 -0.56942 -0.67240 40 4XX 0.06065 0.11867 -0.01972 0.28018 -0.02035 41 4YY 0.03296 -0.07140 0.10182 -0.09778 0.05570 42 4ZZ -0.08273 -0.02065 0.00277 -0.18197 -0.03557 43 4XY -0.03535 0.20331 -0.11596 0.00797 -0.04519 44 4XZ 0.00264 0.11490 0.05345 -0.00933 -0.02263 45 4YZ 0.06951 0.09223 -0.21959 0.11569 -0.10079 46 4 C 1S 0.02547 -0.03292 0.03132 -0.00044 -0.01882 47 2S 0.29759 -0.43921 0.38462 -0.02965 -0.27289 48 2PX 0.04717 0.04720 -0.09513 0.03187 0.03742 49 2PY -0.03483 -0.02006 -0.02697 -0.03739 -0.05830 50 2PZ 0.04233 -0.01250 0.04408 0.07079 -0.06653 51 3S -1.33592 1.41261 -2.76367 -0.32986 1.12300 52 3PX -0.41533 0.01701 0.50692 0.27811 0.01970 53 3PY -0.53384 -0.36175 -0.39876 -0.07458 -0.21064 54 3PZ -0.14571 -0.22170 0.77035 0.08262 -0.31937 55 4XX -0.01202 0.13171 0.11837 0.01536 0.04764 56 4YY -0.01549 -0.04553 0.00696 -0.01624 0.04290 57 4ZZ 0.05474 -0.11556 -0.09927 0.00000 -0.09897 58 4XY 0.01475 -0.19351 -0.04446 0.07461 0.01924 59 4XZ 0.04024 -0.09530 0.01826 0.07295 0.10778 60 4YZ -0.05034 0.00995 -0.02439 -0.02557 0.17155 61 5 C 1S -0.02550 -0.03296 -0.03123 0.00050 -0.01890 62 2S -0.29834 -0.43980 -0.38333 0.03065 -0.27387 63 2PX -0.04688 0.04717 0.09507 -0.03189 0.03741 64 2PY -0.03469 0.02010 -0.02715 -0.03759 0.05821 65 2PZ -0.04208 -0.01252 -0.04423 -0.07080 -0.06669 66 3S 1.33677 1.41619 2.76060 0.32751 1.12994 67 3PX 0.41483 0.01706 -0.50661 -0.27805 0.01828 68 3PY -0.53392 0.36159 -0.39853 -0.07483 0.20990 69 3PZ 0.14486 -0.22203 -0.77000 -0.08211 -0.32060 70 4XX 0.01185 0.13139 -0.11853 -0.01567 0.04742 71 4YY 0.01553 -0.04527 -0.00696 0.01621 0.04327 72 4ZZ -0.05465 -0.11554 0.09950 0.00038 -0.09919 73 4XY 0.01441 0.19375 -0.04462 0.07463 -0.01921 74 4XZ -0.03994 -0.09513 -0.01837 -0.07297 0.10762 75 4YZ -0.05021 -0.00993 -0.02455 -0.02538 -0.17143 76 6 C 1S 0.00551 0.03030 -0.00257 0.02776 0.00352 77 2S 0.08457 0.30338 0.31358 0.60237 0.22240 78 2PX 0.07932 -0.07325 -0.23179 -0.12440 -0.01238 79 2PY -0.06445 0.00247 -0.09889 -0.01084 -0.01417 80 2PZ -0.03170 -0.01810 0.02210 -0.04722 0.00744 81 3S -0.45683 -1.19323 -2.60007 -2.12780 -0.84294 82 3PX -0.44702 0.13623 -0.02080 0.04478 0.15639 83 3PY 0.52472 -0.10310 2.20836 0.37023 0.43837 84 3PZ 0.04594 -0.40197 -0.62821 0.57116 -0.67168 85 4XX -0.06063 0.11865 0.01971 -0.28007 -0.02115 86 4YY -0.03304 -0.07134 -0.10154 0.09734 0.05557 87 4ZZ 0.08269 -0.02074 -0.00309 0.18230 -0.03483 88 4XY -0.03514 -0.20330 -0.11564 0.00773 0.04491 89 4XZ -0.00302 0.11469 -0.05367 0.00905 -0.02274 90 4YZ 0.06943 -0.09231 -0.21997 0.11517 0.10082 91 7 H 1S -0.00481 0.00945 0.40568 0.05239 0.02538 92 2S -0.02593 -0.11600 0.85599 0.21125 0.18916 93 8 H 1S 0.00481 0.00907 -0.40547 -0.05210 0.02480 94 2S 0.02599 -0.11680 -0.85592 -0.21129 0.18755 95 9 H 1S 0.06460 0.16514 0.28555 -0.07250 -0.06585 96 2S 0.15545 0.14425 0.50838 -0.10568 -0.06972 97 10 H 1S 0.00618 -0.08981 0.22001 0.02381 -0.09356 98 2S -0.00529 -0.28980 0.31703 0.17705 -0.06999 99 11 H 1S -0.00616 -0.09001 -0.21959 -0.02356 -0.09405 100 2S 0.00432 -0.28994 -0.31671 -0.17672 -0.07109 101 12 H 1S -0.06509 0.16497 -0.28542 0.07280 -0.06617 102 2S -0.15567 0.14381 -0.50867 0.10565 -0.07037 103 13 H 1S -0.12067 -0.17572 0.05157 0.13767 -0.04268 104 2S -0.19164 -0.08875 0.06608 -0.02608 -0.05121 105 14 H 1S 0.12060 -0.17559 -0.05125 -0.13758 -0.04299 106 2S 0.19196 -0.08863 -0.06603 0.02615 -0.05106 107 15 C 1S 0.00474 -0.01032 -0.00325 -0.01718 -0.00126 108 2S 0.14142 -0.11923 0.39095 0.05481 0.17317 109 2PX 0.03441 -0.07565 0.16177 0.05597 0.11826 110 2PY 0.04745 0.02058 0.07208 -0.06553 0.05172 111 2PZ -0.06091 0.00244 0.08892 -0.01941 0.05269 112 3S -0.51024 0.33577 -0.91886 -1.08124 -0.21246 113 3PX 0.40340 0.11592 0.06431 0.63753 -0.30691 114 3PY -0.78868 0.06170 -0.26659 1.32312 -0.17728 115 3PZ 0.31616 -0.00599 -0.44168 -0.39376 0.08989 116 4XX 0.00886 0.17996 -0.10698 -0.02460 -0.09406 117 4YY 0.00921 -0.04119 -0.00500 -0.00049 0.05762 118 4ZZ -0.03482 -0.13172 0.05371 -0.05553 -0.00967 119 4XY 0.02091 -0.11000 0.00333 -0.03214 0.06777 120 4XZ 0.02114 0.01985 -0.09544 -0.02847 -0.02370 121 4YZ -0.09288 -0.13740 -0.02103 0.03958 0.07239 122 16 C 1S -0.00466 -0.01031 0.00321 0.01711 -0.00122 123 2S -0.14000 -0.11934 -0.39174 -0.05621 0.17221 124 2PX -0.03421 -0.07581 -0.16206 -0.05640 0.11777 125 2PY 0.04753 -0.02048 0.07201 -0.06564 -0.05179 126 2PZ 0.06127 0.00252 -0.08910 0.01907 0.05257 127 3S 0.50731 0.33522 0.92001 1.08401 -0.20794 128 3PX -0.40283 0.11632 -0.06418 -0.63733 -0.30834 129 3PY -0.78824 -0.06379 -0.26665 1.32236 0.17977 130 3PZ -0.31797 -0.00676 0.44231 0.39580 0.09158 131 4XX -0.00854 0.18013 0.10689 0.02450 -0.09371 132 4YY -0.00891 -0.04139 0.00488 0.00019 0.05772 133 4ZZ 0.03421 -0.13165 -0.05351 0.05596 -0.00981 134 4XY 0.02059 0.11006 0.00383 -0.03154 -0.06786 135 4XZ -0.02127 0.01984 0.09551 0.02848 -0.02346 136 4YZ -0.09281 0.13743 -0.02077 0.03974 -0.07231 137 17 C 1S -0.00003 0.00764 0.00001 0.00001 -0.00315 138 2S -0.00014 0.17916 0.00000 0.00001 -0.02873 139 2PX -0.00006 0.04566 -0.00004 0.00000 0.07157 140 2PY 0.03990 0.00002 0.03278 -0.23422 -0.00024 141 2PZ -0.00002 0.05061 0.00005 -0.00005 -0.02311 142 3S 0.00057 -0.44453 -0.00017 -0.00027 0.50087 143 3PX 0.00034 -0.17705 -0.00026 -0.00006 0.02473 144 3PY 0.19399 0.00031 0.25630 -0.60502 -0.00043 145 3PZ 0.00012 -0.33717 -0.00023 -0.00041 -0.09564 146 4XX -0.00011 -0.05720 0.00002 0.00008 -0.02679 147 4YY -0.00012 -0.02450 0.00007 -0.00002 0.05937 148 4ZZ 0.00020 0.08091 -0.00006 -0.00003 -0.02431 149 4XY 0.36608 0.00007 -0.01655 -0.15459 -0.00022 150 4XZ 0.00002 -0.08854 0.00006 -0.00002 -0.01457 151 4YZ 0.37795 -0.00007 -0.08047 -0.04376 -0.00011 152 18 H 1S -0.18200 -0.06743 0.00605 0.20970 0.06865 153 2S -0.37237 -0.07267 -0.05500 0.32997 0.11801 154 19 H 1S -0.00018 0.03950 0.00007 0.00008 -0.01990 155 2S 0.00004 0.32752 0.00022 0.00017 -0.02995 156 20 H 1S 0.18208 -0.06716 -0.00608 -0.20993 0.06822 157 2S 0.37245 -0.07183 0.05530 -0.33010 0.11743 158 21 O 1S -0.01905 0.00223 -0.00943 -0.03448 0.01287 159 2S -0.36253 0.00320 -0.24255 -0.64243 0.20258 160 2PX -0.04709 -0.02223 -0.14047 0.00333 -0.00484 161 2PY 0.05000 -0.02461 0.01962 0.18685 -0.06075 162 2PZ 0.18094 -0.04515 0.09977 -0.10586 -0.01497 163 3S 0.93672 -0.00617 0.68457 1.69300 -0.60001 164 3PX 0.25989 0.02681 0.47448 -0.09582 0.05720 165 3PY -0.04289 0.04700 0.00030 -0.72091 0.26686 166 3PZ -0.62363 0.22454 -0.31874 0.26734 -0.00569 167 4XX -0.29063 -0.17079 0.00494 -0.05086 0.11579 168 4YY -0.08787 0.06842 -0.05121 -0.33565 0.05695 169 4ZZ 0.09876 0.10153 -0.12744 -0.08913 -0.01908 170 4XY -0.17931 0.04198 -0.01687 0.08143 0.02190 171 4XZ 0.06925 -0.07476 0.07210 0.12113 -0.02880 172 4YZ -0.21161 0.12260 -0.03928 0.05675 -0.03623 173 22 O 1S 0.01901 0.00225 0.00945 0.03452 0.01297 174 2S 0.36211 0.00364 0.24273 0.64257 0.20465 175 2PX 0.04703 -0.02197 0.14035 -0.00354 -0.00456 176 2PY 0.05020 0.02470 0.01968 0.18668 0.06127 177 2PZ -0.18074 -0.04529 -0.09983 0.10592 -0.01478 178 3S -0.93494 -0.00689 -0.68544 -1.69413 -0.60537 179 3PX -0.25904 0.02612 -0.47451 0.09573 0.05652 180 3PY -0.04341 -0.04705 -0.00014 -0.72071 -0.26860 181 3PZ 0.62299 0.22511 0.31914 -0.26739 -0.00603 182 4XX 0.29028 -0.17074 -0.00483 0.05096 0.11589 183 4YY 0.08797 0.06868 0.05122 0.33565 0.05779 184 4ZZ -0.09895 0.10152 0.12748 0.08924 -0.01853 185 4XY -0.17923 -0.04203 -0.01685 0.08145 -0.02170 186 4XZ -0.06943 -0.07491 -0.07212 -0.12107 -0.02934 187 4YZ -0.21170 -0.12277 -0.03924 0.05703 0.03635 188 23 H 1S -0.00002 0.02537 -0.00011 -0.00007 -0.00199 189 2S 0.00012 -0.03296 -0.00008 -0.00003 -0.10388 126 127 128 129 130 V V V V V Eigenvalues -- 1.62205 1.64713 1.66558 1.71383 1.73664 1 1 C 1S 0.02300 0.00452 0.03621 0.00617 0.00560 2 2S 0.34162 -0.03912 0.72600 0.03730 0.02103 3 2PX -0.04847 0.09215 -0.16391 0.00158 -0.00219 4 2PY 0.02594 0.05674 0.00833 -0.07165 0.03078 5 2PZ 0.00892 -0.03776 0.02398 -0.05376 -0.03518 6 3S -1.71735 -0.48351 -3.44717 -0.20256 -0.35264 7 3PX 0.54328 0.13518 1.59067 0.18207 0.18372 8 3PY 0.75025 -0.34162 1.46229 0.15812 -0.03522 9 3PZ -0.57670 -0.01546 -1.55777 -0.06862 -0.07052 10 4XX -0.01975 -0.01326 -0.19780 -0.14573 -0.16379 11 4YY -0.01047 0.01894 -0.00568 -0.05459 0.06516 12 4ZZ 0.04229 0.02098 0.17472 0.22404 0.11226 13 4XY 0.01147 0.18566 0.00967 -0.08100 0.03106 14 4XZ -0.03299 -0.08802 -0.11131 0.02174 0.00255 15 4YZ 0.02420 0.00203 0.09544 -0.03726 -0.02950 16 2 C 1S -0.02299 0.00450 -0.03622 0.00606 0.00572 17 2S -0.34159 -0.03971 -0.72572 0.03556 0.02221 18 2PX 0.04847 0.09241 0.16366 0.00176 -0.00197 19 2PY 0.02600 -0.05667 0.00843 0.07176 -0.03072 20 2PZ -0.00887 -0.03781 -0.02384 -0.05368 -0.03533 21 3S 1.71755 -0.48195 3.44774 -0.19309 -0.36186 22 3PX -0.54371 0.13422 -1.59176 0.17770 0.18824 23 3PY 0.74909 0.34245 1.45931 -0.15406 0.03259 24 3PZ 0.57775 -0.01442 1.56013 -0.06472 -0.07493 25 4XX 0.01981 -0.01279 0.19794 -0.14553 -0.16365 26 4YY 0.01042 0.01873 0.00552 -0.05450 0.06493 27 4ZZ -0.04227 0.02072 -0.17480 0.22392 0.11207 28 4XY 0.01141 -0.18552 0.00983 0.08089 -0.03102 29 4XZ 0.03300 -0.08815 0.11129 0.02229 0.00195 30 4YZ 0.02424 -0.00192 0.09554 0.03698 0.02948 31 3 C 1S -0.01982 -0.07339 -0.01084 -0.01491 0.00960 32 2S -0.21532 -0.81304 -0.22393 -0.18610 -0.03215 33 2PX 0.00255 0.09400 0.04091 0.00385 -0.00898 34 2PY 0.01427 0.03855 -0.02714 0.01752 -0.07599 35 2PZ 0.03653 0.02004 0.12618 0.06338 -0.10539 36 3S 0.13575 2.79568 -1.17268 0.82517 -0.03444 37 3PX -0.38339 -0.61323 -0.38916 -0.19080 0.13621 38 3PY -0.45802 -0.37290 -0.90990 0.34586 0.53492 39 3PZ -0.09069 -0.09356 -0.17243 -0.06411 -0.20710 40 4XX -0.03559 -0.02013 -0.18942 0.11985 0.06912 41 4YY -0.03571 -0.05639 -0.00953 -0.07105 -0.04304 42 4ZZ 0.05511 -0.00193 0.18645 -0.01218 0.01371 43 4XY -0.08675 0.15830 -0.20977 0.05364 -0.06402 44 4XZ -0.00736 0.05481 -0.00587 0.11069 0.00224 45 4YZ -0.05954 0.12524 -0.15259 -0.10023 0.08726 46 4 C 1S 0.00198 0.02240 -0.00229 0.01674 -0.01036 47 2S -0.04910 0.26786 -0.11666 0.24081 -0.05272 48 2PX 0.03500 -0.02763 0.07524 -0.02936 0.01333 49 2PY -0.00391 0.00148 -0.00451 -0.03007 0.09494 50 2PZ -0.01559 0.03276 0.04317 -0.09017 -0.03409 51 3S 0.29252 -1.17303 0.76058 -0.62143 0.39818 52 3PX -0.03368 -0.01777 -0.24332 0.10261 -0.08555 53 3PY 0.22915 0.42495 0.34436 0.05295 -0.34265 54 3PZ 0.16629 0.24885 -0.26209 0.33215 0.01703 55 4XX 0.00794 -0.00833 -0.03027 -0.00501 0.11756 56 4YY 0.00453 0.02581 0.01692 0.19347 -0.08456 57 4ZZ 0.00141 -0.02466 0.02669 -0.18155 -0.06139 58 4XY 0.01826 -0.02637 -0.01192 0.01303 -0.06960 59 4XZ 0.01663 -0.14750 0.08439 0.06251 0.01904 60 4YZ 0.03907 -0.09204 0.07769 -0.00619 0.30315 61 5 C 1S -0.00197 0.02257 0.00221 0.01644 -0.00969 62 2S 0.04924 0.26997 0.11567 0.23755 -0.04446 63 2PX -0.03502 -0.02773 -0.07511 -0.02949 0.01326 64 2PY -0.00400 -0.00147 -0.00448 0.02996 -0.09452 65 2PZ 0.01559 0.03255 -0.04314 -0.08995 -0.03497 66 3S -0.29309 -1.18034 -0.75678 -0.61017 0.37016 67 3PX 0.03356 -0.01714 0.24309 0.10279 -0.08538 68 3PY 0.22925 -0.42359 0.34515 -0.05473 0.34799 69 3PZ -0.16579 0.24899 0.26142 0.33105 0.02049 70 4XX -0.00795 -0.00836 0.03031 -0.00489 0.11748 71 4YY -0.00463 0.02560 -0.01740 0.19354 -0.08405 72 4ZZ -0.00128 -0.02432 -0.02624 -0.18193 -0.06149 73 4XY 0.01829 0.02648 -0.01177 -0.01309 0.06981 74 4XZ -0.01671 -0.14773 -0.08431 0.06257 0.01861 75 4YZ 0.03913 0.09223 0.07764 0.00663 -0.30246 76 6 C 1S 0.01981 -0.07338 0.01099 -0.01486 0.00962 77 2S 0.21531 -0.81250 0.22578 -0.18559 -0.03191 78 2PX -0.00256 0.09380 -0.04116 0.00397 -0.00936 79 2PY 0.01429 -0.03872 -0.02700 -0.01750 0.07565 80 2PZ -0.03657 0.02003 -0.12625 0.06286 -0.10440 81 3S -0.13547 2.79678 1.16626 0.82548 -0.03339 82 3PX 0.38345 -0.61329 0.39117 -0.18894 0.13383 83 3PY -0.45785 0.37272 -0.90952 -0.34820 -0.53177 84 3PZ 0.09065 -0.09228 0.17100 -0.06604 -0.20457 85 4XX 0.03560 -0.01974 0.18962 0.12016 0.06916 86 4YY 0.03576 -0.05618 0.00984 -0.07136 -0.04270 87 4ZZ -0.05526 -0.00247 -0.18689 -0.01220 0.01371 88 4XY -0.08686 -0.15849 -0.20943 -0.05440 0.06472 89 4XZ 0.00727 0.05467 0.00552 0.11057 0.00314 90 4YZ -0.05949 -0.12566 -0.15234 0.10024 -0.08790 91 7 H 1S -0.11141 -0.04554 -0.30898 -0.03884 -0.03692 92 2S -0.20428 0.07550 -0.65265 -0.06366 -0.00471 93 8 H 1S 0.11143 -0.04539 0.30927 -0.03793 -0.03786 94 2S 0.20430 0.07577 0.65276 -0.06184 -0.00649 95 9 H 1S -0.08668 -0.45653 -0.03285 0.04354 0.13202 96 2S -0.19438 -0.45678 -0.28955 0.05886 0.29360 97 10 H 1S 0.04456 0.09114 -0.09017 0.06197 0.01281 98 2S -0.16646 0.09702 0.00458 0.08162 -0.19714 99 11 H 1S -0.04449 0.09181 0.08986 0.06086 0.01512 100 2S 0.16645 0.09752 -0.00490 0.08090 -0.19554 101 12 H 1S 0.08660 -0.45673 0.03359 0.04401 0.13129 102 2S 0.19425 -0.45673 0.28997 0.05980 0.29227 103 13 H 1S 0.02294 0.17215 -0.00111 0.03539 0.01239 104 2S -0.00944 0.10365 -0.15693 -0.05300 -0.05610 105 14 H 1S -0.02291 0.17159 0.00060 0.03638 0.01011 106 2S 0.00941 0.10348 0.15678 -0.05220 -0.05733 107 15 C 1S -0.02651 0.04658 -0.01474 0.02806 0.02160 108 2S -0.35884 0.64592 -0.17662 0.15715 0.17235 109 2PX -0.14594 0.03034 -0.05286 -0.05919 0.04157 110 2PY -0.07290 0.05877 0.00323 0.09898 -0.02449 111 2PZ -0.02786 -0.00619 0.03667 0.02512 0.04185 112 3S 0.94573 -2.05601 -0.15447 -0.90908 -1.02730 113 3PX 0.58955 -0.02683 1.12753 -0.00220 0.23466 114 3PY 0.77704 -0.82626 0.12313 -0.67536 -0.44674 115 3PZ -0.48514 -0.37413 -0.77575 0.02861 -0.13179 116 4XX -0.27127 -0.14330 0.05608 0.03493 0.08783 117 4YY -0.01455 0.00584 -0.01004 0.00631 -0.03625 118 4ZZ 0.24934 0.16625 -0.10324 0.02018 0.00493 119 4XY -0.06894 -0.17262 0.07589 0.14697 0.24695 120 4XZ -0.08176 0.06171 0.02125 0.11797 0.18842 121 4YZ 0.14410 -0.20190 0.05680 0.00409 0.09957 122 16 C 1S 0.02648 0.04660 0.01461 0.02803 0.02163 123 2S 0.35841 0.64629 0.17507 0.15693 0.17315 124 2PX 0.14595 0.03056 0.05290 -0.05902 0.04173 125 2PY -0.07299 -0.05880 0.00339 -0.09908 0.02484 126 2PZ 0.02777 -0.00623 -0.03675 0.02473 0.04250 127 3S -0.94463 -2.05637 0.15946 -0.90540 -1.03186 128 3PX -0.59019 -0.02922 -1.12743 -0.00581 0.23648 129 3PY 0.77649 0.82604 0.12021 0.67853 0.44232 130 3PZ 0.48612 -0.37297 0.77674 0.03288 -0.13610 131 4XX 0.27121 -0.14358 -0.05603 0.03481 0.08837 132 4YY 0.01431 0.00556 0.00998 0.00635 -0.03611 133 4ZZ -0.24909 0.16691 0.10308 0.02038 0.00401 134 4XY -0.06856 0.17268 0.07588 -0.14720 -0.24656 135 4XZ 0.08153 0.06181 -0.02148 0.11793 0.18786 136 4YZ 0.14427 0.20194 0.05642 -0.00399 -0.09950 137 17 C 1S 0.00002 -0.02568 0.00008 -0.07578 0.01225 138 2S 0.00016 -0.23287 0.00089 -0.99569 0.30287 139 2PX 0.00000 -0.01231 -0.00006 0.05621 0.03404 140 2PY -0.10931 -0.00005 -0.08043 -0.00004 0.00010 141 2PZ -0.00004 -0.06873 0.00009 -0.13297 -0.05222 142 3S -0.00061 1.06647 -0.00399 4.34364 -0.74473 143 3PX -0.00006 0.16561 -0.00061 0.85348 -0.21789 144 3PY -0.36097 -0.00016 -0.08300 0.00022 0.00004 145 3PZ -0.00006 0.10603 0.00034 -0.55320 0.41985 146 4XX 0.00004 0.05725 -0.00003 -0.04209 -0.09750 147 4YY -0.00012 -0.01117 -0.00009 0.24222 0.07776 148 4ZZ 0.00010 -0.01862 0.00007 -0.15294 0.01783 149 4XY 0.07813 0.00007 0.00013 -0.00018 0.00021 150 4XZ -0.00004 0.08137 0.00000 -0.02232 0.26629 151 4YZ 0.16078 0.00014 -0.00597 0.00007 0.00021 152 18 H 1S 0.35611 0.15072 0.12951 0.21345 0.23210 153 2S 0.55010 0.35666 0.30256 0.27285 0.18264 154 19 H 1S 0.00007 -0.12471 0.00032 -0.26382 -0.06740 155 2S 0.00002 -0.22666 0.00053 -0.47681 0.02994 156 20 H 1S -0.35612 0.15061 -0.13006 0.21280 0.23269 157 2S -0.55008 0.35666 -0.30338 0.27087 0.18537 158 21 O 1S -0.00259 -0.01747 -0.03101 0.04471 -0.03610 159 2S 0.03239 -0.18427 -0.57591 0.67955 -0.43219 160 2PX 0.06642 -0.05634 -0.04692 -0.06342 -0.02758 161 2PY -0.01397 -0.05197 0.08006 -0.17590 -0.06796 162 2PZ -0.09551 0.09989 0.02715 0.04716 0.05957 163 3S 0.08031 0.78660 1.69489 -2.14656 1.55718 164 3PX -0.38663 0.51762 0.32366 0.62445 0.33164 165 3PY -0.15599 0.15997 -0.31411 1.11721 -0.14505 166 3PZ 0.23751 -0.47665 -0.19123 -0.52663 -0.34511 167 4XX 0.27154 -0.01334 -0.22672 0.13765 -0.08194 168 4YY -0.13578 -0.14448 -0.18191 0.24146 -0.28767 169 4ZZ -0.13611 0.01278 0.01012 0.09950 0.06586 170 4XY -0.16042 -0.04297 0.09725 0.06672 0.11527 171 4XZ -0.01981 0.10966 0.11628 -0.13346 0.21345 172 4YZ -0.30939 -0.08024 0.11973 -0.09434 -0.02096 173 22 O 1S 0.00261 -0.01742 0.03098 0.04477 -0.03613 174 2S -0.03231 -0.18338 0.57527 0.68017 -0.43192 175 2PX -0.06643 -0.05637 0.04706 -0.06357 -0.02738 176 2PY -0.01409 0.05206 0.07973 0.17575 0.06832 177 2PZ 0.09541 0.09979 -0.02733 0.04716 0.05987 178 3S -0.08081 0.78399 -1.69334 -2.14987 1.55859 179 3PX 0.38627 0.51746 -0.32529 0.62429 0.33154 180 3PY -0.15569 -0.16009 -0.31257 -1.11716 0.14534 181 3PZ -0.23712 -0.47632 0.19257 -0.52702 -0.34509 182 4XX -0.27138 -0.01292 0.22646 0.13791 -0.08191 183 4YY 0.13610 -0.14412 0.18167 0.24165 -0.28807 184 4ZZ 0.13573 0.01261 -0.01007 0.09959 0.06621 185 4XY -0.16053 0.04313 0.09738 -0.06658 -0.11556 186 4XZ 0.01984 0.10952 -0.11633 -0.13331 0.21245 187 4YZ -0.30936 0.08031 0.11966 0.09452 0.02061 188 23 H 1S 0.00003 -0.14622 0.00036 -0.32501 0.03946 189 2S 0.00006 -0.04873 0.00034 -0.32430 0.10005 131 132 133 134 135 V V V V V Eigenvalues -- 1.77202 1.77558 1.79561 1.85593 1.86280 1 1 C 1S 0.01894 -0.00064 0.00091 0.00840 -0.01253 2 2S 0.22474 -0.02064 -0.06825 0.00563 0.08417 3 2PX 0.02440 -0.08640 0.03177 -0.02242 -0.06475 4 2PY 0.00066 0.13918 0.02666 0.02069 -0.08706 5 2PZ -0.01582 0.13941 -0.04254 0.04961 0.07176 6 3S -1.53343 0.26105 -0.06110 -0.13684 1.12748 7 3PX 0.78040 -0.32113 0.26166 0.04617 -0.37621 8 3PY 0.34698 -0.45697 0.22708 -0.08522 -0.41942 9 3PZ -0.69921 0.31596 -0.31701 -0.02534 0.51159 10 4XX 0.01365 0.06658 -0.10115 -0.01207 0.01197 11 4YY -0.01246 0.10909 0.15971 0.05056 0.12359 12 4ZZ -0.05080 -0.18382 -0.06237 -0.00612 -0.09936 13 4XY -0.03074 0.03090 0.07808 0.01157 -0.03825 14 4XZ -0.11366 0.25103 -0.06097 0.18924 0.02644 15 4YZ -0.00626 0.12388 -0.13539 0.01618 0.00569 16 2 C 1S -0.01892 -0.00019 0.00097 0.00833 0.01261 17 2S -0.22534 -0.01513 -0.06760 0.00601 -0.08395 18 2PX -0.02635 -0.08570 0.03191 -0.02274 0.06458 19 2PY -0.00326 -0.13937 -0.02651 -0.02033 -0.08704 20 2PZ 0.01893 0.13882 -0.04263 0.05000 -0.07155 21 3S 1.53766 0.22431 -0.06491 -0.13020 -1.12912 22 3PX -0.78639 -0.30248 0.26395 0.04379 0.37705 23 3PY 0.35636 0.44832 -0.22619 0.08781 -0.41803 24 3PZ 0.70578 0.29993 -0.31906 -0.02233 -0.51268 25 4XX -0.01309 0.06698 -0.10098 -0.01184 -0.01193 26 4YY 0.01627 0.10905 0.15937 0.05128 -0.12324 27 4ZZ 0.04622 -0.18537 -0.06236 -0.00684 0.09922 28 4XY -0.03251 -0.03049 -0.07796 -0.01170 -0.03816 29 4XZ 0.11924 0.24814 -0.06159 0.18938 -0.02494 30 4YZ -0.00862 -0.12314 0.13574 -0.01600 0.00537 31 3 C 1S -0.00295 0.01197 -0.00704 0.00104 -0.01128 32 2S -0.00447 0.15187 -0.42496 -0.02400 0.04423 33 2PX -0.04150 0.04746 0.12665 0.06837 -0.05406 34 2PY 0.10223 0.13586 -0.11945 0.04504 0.03189 35 2PZ 0.13724 -0.04423 -0.17106 -0.01580 -0.00601 36 3S 0.43944 -0.51146 0.96905 0.03452 0.58647 37 3PX -0.53829 -0.32536 -0.12663 -0.12042 0.67057 38 3PY -0.43700 -0.97091 0.88870 0.06212 0.75322 39 3PZ 0.70843 0.00291 0.40105 -0.11170 -0.06992 40 4XX 0.00566 0.04041 -0.03540 0.09814 -0.00449 41 4YY -0.01416 -0.08748 0.01288 -0.07410 -0.13173 42 4ZZ 0.06679 0.07096 0.05428 0.03055 0.12848 43 4XY -0.07634 -0.18365 0.00322 -0.13368 0.32526 44 4XZ 0.17192 -0.00159 -0.05072 0.06243 0.27275 45 4YZ 0.08275 0.14402 0.20895 0.00622 -0.15744 46 4 C 1S 0.11803 -0.00460 0.01087 -0.00618 -0.01911 47 2S 1.49061 -0.02265 0.22999 -0.11604 0.01438 48 2PX -0.01712 -0.04637 -0.03203 -0.01875 0.12892 49 2PY -0.05906 0.07704 0.22631 0.02101 0.02938 50 2PZ -0.13024 0.08094 0.07431 0.02127 -0.02305 51 3S -5.13691 0.26097 -0.74089 0.29777 -0.00006 52 3PX -0.05928 0.30985 -0.03828 0.04229 -1.40604 53 3PY -0.89331 0.06490 -0.26903 -0.11037 -0.15666 54 3PZ 0.62639 -0.21166 0.26253 -0.00286 -0.06357 55 4XX 0.01250 -0.02528 0.12900 0.03879 0.20168 56 4YY -0.03377 -0.21921 -0.19447 -0.02378 0.05226 57 4ZZ 0.06358 0.25541 0.05569 -0.01190 -0.27042 58 4XY -0.04946 -0.08536 -0.08528 -0.00101 -0.21778 59 4XZ -0.14034 -0.16104 0.01456 0.00423 0.08133 60 4YZ -0.12264 -0.19695 0.33801 0.00103 0.09019 61 5 C 1S -0.11812 -0.00171 0.01134 -0.00632 0.01908 62 2S -1.49004 0.01401 0.23623 -0.11631 -0.01495 63 2PX 0.01594 -0.04666 -0.03196 -0.01801 -0.12909 64 2PY -0.06266 -0.07572 -0.22617 -0.02126 0.02903 65 2PZ 0.13248 0.07762 0.07346 0.02112 0.02329 66 3S 5.14008 0.13446 -0.76283 0.29926 0.00151 67 3PX 0.06678 0.30739 -0.03901 0.03414 1.40653 68 3PY -0.89129 -0.04238 0.27236 0.11117 -0.15477 69 3PZ -0.63153 -0.19624 0.26600 -0.00314 0.06362 70 4XX -0.01198 -0.02496 0.12908 0.03995 -0.20096 71 4YY 0.02690 -0.22022 -0.19375 -0.02347 -0.05294 72 4ZZ -0.05716 0.25711 0.05503 -0.01350 0.27048 73 4XY -0.04673 0.08712 0.08586 0.00235 -0.21777 74 4XZ 0.13610 -0.16449 0.01431 0.00470 -0.08140 75 4YZ -0.12050 0.19911 -0.33780 -0.00167 0.08975 76 6 C 1S 0.00323 0.01189 -0.00706 0.00099 0.01128 77 2S 0.00600 0.15171 -0.42509 -0.02365 -0.04455 78 2PX 0.04306 0.04652 0.12655 0.06808 0.05463 79 2PY 0.10000 -0.13837 0.11932 -0.04523 0.03161 80 2PZ -0.13967 -0.04103 -0.17043 -0.01593 0.00600 81 3S -0.44707 -0.49990 0.97228 0.03745 -0.58550 82 3PX 0.53010 -0.33869 -0.12853 -0.11660 -0.67165 83 3PY -0.41719 0.98075 -0.88864 -0.06624 0.75141 84 3PZ -0.70732 0.02161 0.40332 -0.11240 0.06999 85 4XX -0.00479 0.04040 -0.03533 0.09810 0.00511 86 4YY 0.01180 -0.08747 0.01331 -0.07489 0.13177 87 4ZZ -0.06458 0.07243 0.05407 0.03135 -0.12865 88 4XY -0.07148 0.18531 -0.00317 0.13180 0.32659 89 4XZ -0.17250 0.00322 -0.04964 0.06419 -0.27166 90 4YZ 0.07735 -0.14616 -0.20923 -0.00546 -0.15718 91 7 H 1S -0.14175 0.33024 -0.20653 0.11264 0.13525 92 2S -0.26524 0.17372 -0.14665 -0.01161 0.19469 93 8 H 1S 0.14865 0.32680 -0.20678 0.11339 -0.13443 94 2S 0.26900 0.16743 -0.14714 -0.01042 -0.19488 95 9 H 1S -0.12604 -0.06578 0.08985 0.07356 0.18697 96 2S -0.24741 -0.37760 0.20654 0.02474 0.22375 97 10 H 1S 0.37850 -0.00185 0.03823 -0.01253 -0.33231 98 2S 0.27137 0.15984 -0.00843 -0.11690 -0.38837 99 11 H 1S -0.37813 0.00717 0.03965 -0.01457 0.33213 100 2S -0.26845 0.16627 -0.00745 -0.11940 0.38789 101 12 H 1S 0.12480 -0.06869 0.08941 0.07476 -0.18623 102 2S 0.23986 -0.38353 0.20579 0.02599 -0.22330 103 13 H 1S -0.43008 -0.08538 0.03040 -0.04397 -0.13432 104 2S -0.24932 -0.03130 0.00077 -0.04780 -0.33691 105 14 H 1S 0.42822 -0.09603 0.02864 -0.04464 0.13380 106 2S 0.24836 -0.03763 -0.00026 -0.04962 0.33660 107 15 C 1S 0.00490 -0.00194 0.00637 0.02054 -0.00850 108 2S 0.13368 -0.01547 0.01634 0.32897 -0.12089 109 2PX 0.01899 0.07155 -0.04359 -0.14769 -0.01876 110 2PY -0.08784 0.12027 -0.01689 0.02269 -0.07407 111 2PZ 0.10269 -0.04020 -0.01548 0.21287 -0.02774 112 3S -0.93386 -0.33597 0.17681 -0.36824 0.78433 113 3PX 0.54613 -0.10972 -0.08739 0.06679 0.07535 114 3PY 0.91293 -0.56281 0.25373 -0.00169 -0.74009 115 3PZ -0.88191 0.27264 -0.09495 -0.16479 0.28303 116 4XX 0.04317 0.03659 -0.01670 -0.08408 -0.03737 117 4YY 0.01335 0.00443 0.04328 0.12543 0.03053 118 4ZZ -0.11392 -0.05259 -0.04209 -0.05167 0.00656 119 4XY -0.12000 0.14282 -0.05389 -0.20988 -0.07135 120 4XZ -0.08381 0.06102 -0.15329 0.25000 0.04799 121 4YZ 0.00200 -0.05330 -0.00480 0.28341 0.06281 122 16 C 1S -0.00485 -0.00187 0.00640 0.02046 0.00862 123 2S -0.13300 -0.01266 0.01707 0.32786 0.12281 124 2PX -0.01701 0.07198 -0.04347 -0.14779 0.01800 125 2PY -0.09038 -0.11800 0.01734 -0.02258 -0.07435 126 2PZ -0.10356 -0.03779 -0.01509 0.21263 0.02879 127 3S 0.92126 -0.35658 0.17255 -0.36192 -0.78649 128 3PX -0.54794 -0.09647 -0.08479 0.06648 -0.07514 129 3PY 0.92628 0.54123 -0.25694 0.00643 -0.73972 130 3PZ 0.88762 0.25159 -0.09850 -0.16270 -0.28455 131 4XX -0.04206 0.03769 -0.01674 -0.08444 0.03686 132 4YY -0.01331 0.00468 0.04337 0.12605 -0.02973 133 4ZZ 0.11254 -0.05540 -0.04241 -0.05195 -0.00701 134 4XY -0.12439 -0.13988 0.05467 0.20983 -0.07023 135 4XZ 0.08529 0.05877 -0.15358 0.25025 -0.04698 136 4YZ 0.00290 0.05323 0.00476 -0.28349 0.06132 137 17 C 1S -0.00009 -0.01183 -0.03090 -0.03414 -0.00014 138 2S -0.00147 -0.20649 -0.51116 -0.29437 -0.00172 139 2PX 0.00047 0.04246 -0.08909 -0.06956 -0.00031 140 2PY -0.06187 0.00081 0.00018 -0.00003 -0.00957 141 2PZ -0.00098 -0.07741 -0.00969 0.01351 -0.00005 142 3S 0.01090 1.20530 1.46322 0.96812 0.00551 143 3PX 0.00181 0.20346 0.45035 0.55635 0.00225 144 3PY -0.12080 0.00154 0.00056 0.00048 -0.14103 145 3PZ -0.00010 -0.08958 -0.41687 -0.10192 -0.00092 146 4XX -0.00124 -0.10005 0.13461 0.30894 0.00099 147 4YY 0.00309 0.25556 0.00727 -0.48758 -0.00122 148 4ZZ -0.00167 -0.13613 -0.13169 0.21353 0.00037 149 4XY -0.13012 0.00147 0.00035 0.00015 0.02234 150 4XZ 0.00172 0.09876 -0.14019 -0.23961 -0.00080 151 4YZ -0.06598 0.00094 0.00012 -0.00066 0.14504 152 18 H 1S 0.12089 0.07867 -0.09225 0.28929 -0.12982 153 2S 0.55516 0.34313 -0.09717 -0.10365 -0.16287 154 19 H 1S -0.00036 -0.02371 0.00163 -0.27214 -0.00065 155 2S -0.00157 -0.17696 -0.04597 -0.02638 -0.00042 156 20 H 1S -0.11851 0.08158 -0.09193 0.28874 0.13126 157 2S -0.54629 0.35650 -0.09519 -0.10467 0.16248 158 21 O 1S -0.01134 0.01535 0.02398 0.00756 -0.01038 159 2S -0.05601 0.29425 0.31564 0.21838 -0.09146 160 2PX 0.02131 0.02627 -0.01663 0.03392 -0.01599 161 2PY -0.06243 -0.07220 0.03783 -0.05284 -0.05475 162 2PZ 0.04517 0.01440 -0.01066 0.00971 0.01664 163 3S 0.54879 -0.83689 -1.14237 -0.54567 0.25591 164 3PX 0.03927 0.16243 0.01002 -0.12619 -0.01811 165 3PY -0.05505 0.45361 0.22497 0.18747 0.06382 166 3PZ -0.02659 -0.23800 0.04115 -0.00172 -0.05353 167 4XX -0.00226 0.03854 0.05494 -0.01883 0.03676 168 4YY -0.12593 0.05657 0.19961 0.09842 -0.24132 169 4ZZ 0.04617 0.09530 -0.06079 0.05748 0.11883 170 4XY 0.05203 0.08115 -0.12197 -0.04932 0.11663 171 4XZ -0.16368 -0.08695 -0.16993 0.11513 0.00232 172 4YZ -0.00642 -0.06703 -0.06573 0.11026 -0.01136 173 22 O 1S 0.01150 0.01507 0.02390 0.00753 0.01050 174 2S 0.06060 0.29259 0.31492 0.21799 0.09371 175 2PX -0.02078 0.02666 -0.01662 0.03374 0.01617 176 2PY -0.06062 0.07367 -0.03757 0.05301 -0.05448 177 2PZ -0.04462 0.01556 -0.01050 0.00979 -0.01667 178 3S -0.56005 -0.82306 -1.13881 -0.54520 -0.26258 179 3PX -0.03438 0.16357 0.01049 -0.12635 0.01775 180 3PY -0.06412 -0.45197 -0.22458 -0.18784 0.06169 181 3PZ 0.01995 -0.23890 0.04080 -0.00189 0.05334 182 4XX 0.00281 0.03847 0.05493 -0.01858 -0.03679 183 4YY 0.12597 0.05322 0.19861 0.09755 0.24246 184 4ZZ -0.04400 0.09656 -0.06047 0.05778 -0.11853 185 4XY 0.04972 -0.08247 0.12167 0.04875 0.11705 186 4XZ 0.16243 -0.09096 -0.17048 0.11534 -0.00215 187 4YZ -0.00454 0.06711 0.06600 -0.11014 -0.01130 188 23 H 1S -0.00065 -0.06815 -0.16024 -0.14483 -0.00068 189 2S -0.00064 -0.09103 -0.06141 0.11126 0.00014 136 137 138 139 140 V V V V V Eigenvalues -- 1.89943 1.91561 1.93142 1.96922 1.98780 1 1 C 1S -0.00153 -0.01459 0.00239 0.00232 0.00122 2 2S 0.01412 -0.36601 0.05399 -0.05009 0.00566 3 2PX 0.00618 0.04302 -0.01616 -0.00537 -0.03589 4 2PY 0.02526 0.10239 0.05227 0.13432 0.20616 5 2PZ 0.01293 0.00711 0.01642 -0.01095 0.03695 6 3S -0.05705 0.68098 -0.42439 0.14383 -0.10125 7 3PX 0.03491 -0.28038 0.24801 0.11551 0.43427 8 3PY 0.16806 -0.08335 -0.00825 -0.14616 -0.40500 9 3PZ -0.18235 0.24010 -0.28602 -0.04761 -0.43494 10 4XX 0.06204 -0.19753 0.02031 -0.20978 0.08872 11 4YY 0.01650 0.22061 -0.01397 0.22271 -0.04951 12 4ZZ -0.08055 -0.11762 -0.00546 -0.00175 -0.01115 13 4XY 0.03973 -0.07875 0.02583 0.23733 0.10792 14 4XZ -0.06140 -0.15686 -0.02268 0.11713 -0.11516 15 4YZ -0.02413 0.18293 -0.02874 -0.23680 -0.17069 16 2 C 1S 0.00155 -0.01460 -0.00238 0.00232 -0.00123 17 2S -0.01393 -0.36623 -0.05360 -0.04967 -0.00565 18 2PX -0.00623 0.04314 0.01610 -0.00552 0.03580 19 2PY 0.02540 -0.10235 0.05245 -0.13451 0.20597 20 2PZ -0.01285 0.00689 -0.01638 -0.01089 -0.03671 21 3S 0.05656 0.68189 0.42370 0.14340 0.10213 22 3PX -0.03498 -0.28088 -0.24773 0.11619 -0.43382 23 3PY 0.16783 0.08304 -0.00888 0.14658 -0.40554 24 3PZ 0.18260 0.24080 0.28578 -0.04814 0.43408 25 4XX -0.06194 -0.19768 -0.02004 -0.20940 -0.08903 26 4YY -0.01658 0.22103 0.01375 0.22203 0.05029 27 4ZZ 0.08058 -0.11791 0.00551 -0.00135 0.01075 28 4XY 0.03978 0.07873 0.02573 -0.23782 0.10674 29 4XZ 0.06176 -0.15669 0.02282 0.11672 0.11570 30 4YZ -0.02448 -0.18252 -0.02851 0.23744 -0.16961 31 3 C 1S -0.00018 0.00317 0.01048 -0.00564 0.03539 32 2S 0.01954 -0.10855 0.11910 0.33878 0.56131 33 2PX -0.01201 -0.05772 0.01331 0.13478 -0.06301 34 2PY 0.10220 0.00111 0.03241 0.18437 0.13466 35 2PZ 0.05641 0.00270 0.00409 -0.04164 0.02408 36 3S 0.18117 -0.15513 -0.64936 -0.25065 -1.77374 37 3PX 0.03611 -0.25198 -0.14055 -0.29482 0.09090 38 3PY -0.15117 -0.31763 -0.17435 -0.15552 0.17346 39 3PZ -0.11444 0.23671 0.01205 -0.08312 -0.02587 40 4XX 0.07337 -0.08286 0.05856 0.12513 0.23733 41 4YY -0.22360 -0.03080 -0.06670 0.02560 -0.40896 42 4ZZ 0.14904 0.06182 0.00529 -0.09031 0.10462 43 4XY 0.09204 -0.03170 -0.05111 -0.31164 -0.17982 44 4XZ 0.11967 -0.26592 -0.06464 0.09448 -0.15588 45 4YZ 0.03432 0.00885 -0.02365 -0.04429 -0.08854 46 4 C 1S 0.02083 0.03144 -0.00474 -0.00043 0.00262 47 2S 0.29291 -0.10113 -0.04826 -0.16147 0.10643 48 2PX 0.02450 0.01067 -0.00471 0.02068 -0.04376 49 2PY 0.02596 -0.10290 0.03477 -0.12210 0.10405 50 2PZ -0.03278 0.01248 -0.02319 -0.03665 -0.05664 51 3S -0.86128 -0.34431 0.32479 0.25265 -0.10871 52 3PX -0.33675 0.14995 0.21889 0.19543 0.55271 53 3PY -0.30597 0.31191 -0.06205 0.10336 -0.68692 54 3PZ 0.10457 0.00068 0.05952 0.07181 0.21176 55 4XX 0.08371 -0.30397 -0.02454 -0.01127 0.02453 56 4YY -0.00064 0.35017 0.01825 0.22539 0.02534 57 4ZZ -0.09733 -0.04367 0.00709 -0.20770 -0.07988 58 4XY -0.12231 -0.19993 0.05708 -0.15855 0.02268 59 4XZ -0.04177 -0.19938 0.03691 0.09123 0.13143 60 4YZ 0.07748 0.03636 0.05710 -0.09565 0.27420 61 5 C 1S -0.02080 0.03148 0.00471 -0.00048 -0.00257 62 2S -0.29271 -0.10072 0.04859 -0.16143 -0.10603 63 2PX -0.02457 0.01050 0.00462 0.02062 0.04338 64 2PY 0.02586 0.10297 0.03454 0.12199 0.10415 65 2PZ 0.03287 0.01261 0.02321 -0.03674 0.05664 66 3S 0.86013 -0.34625 -0.32469 0.25388 0.10732 67 3PX 0.33696 0.15084 -0.21897 0.19596 -0.55143 68 3PY -0.30594 -0.31171 -0.06173 -0.10240 -0.68783 69 3PZ -0.10465 0.00068 -0.05960 0.07204 -0.21209 70 4XX -0.08371 -0.30425 0.02488 -0.01130 -0.02485 71 4YY 0.00031 0.35045 -0.01880 0.22553 -0.02538 72 4ZZ 0.09770 -0.04367 -0.00691 -0.20788 0.08019 73 4XY -0.12252 0.19963 0.05683 0.15801 0.02255 74 4XZ 0.04153 -0.19923 -0.03671 0.09187 -0.13177 75 4YZ 0.07743 -0.03576 0.05706 0.09576 0.27422 76 6 C 1S 0.00014 0.00314 -0.01049 -0.00561 -0.03546 77 2S -0.02002 -0.10901 -0.11898 0.33986 -0.56057 78 2PX 0.01195 -0.05764 -0.01332 0.13469 0.06338 79 2PY 0.10228 -0.00108 0.03242 -0.18440 0.13408 80 2PZ -0.05634 0.00270 -0.00404 -0.04176 -0.02422 81 3S -0.17950 -0.15327 0.64958 -0.25367 1.77470 82 3PX -0.03636 -0.25257 0.14105 -0.29419 -0.09214 83 3PY -0.15138 0.31675 -0.17448 0.15488 0.17490 84 3PZ 0.11468 0.23722 -0.01249 -0.08350 0.02675 85 4XX -0.07348 -0.08283 -0.05850 0.12518 -0.23727 86 4YY 0.22338 -0.03059 0.06675 0.02533 0.40901 87 4ZZ -0.14879 0.06165 -0.00539 -0.09030 -0.10463 88 4XY 0.09180 0.03221 -0.05148 0.31168 -0.18035 89 4XZ -0.11951 -0.26586 0.06485 0.09454 0.15625 90 4YZ 0.03477 -0.00919 -0.02358 0.04502 -0.08802 91 7 H 1S -0.09813 0.11292 -0.06525 -0.16149 -0.22831 92 2S -0.05233 0.01460 -0.06614 0.00834 -0.03965 93 8 H 1S 0.09848 0.11297 0.06511 -0.16167 0.22753 94 2S 0.05238 0.01475 0.06613 0.00818 0.03961 95 9 H 1S 0.10127 0.00424 0.08128 0.04575 0.57697 96 2S -0.12140 -0.14066 -0.02696 -0.02829 0.09820 97 10 H 1S -0.01175 0.30381 0.06205 0.11369 0.14905 98 2S -0.06457 0.01611 -0.08154 -0.02469 -0.00892 99 11 H 1S 0.01191 0.30403 -0.06248 0.11370 -0.14891 100 2S 0.06461 0.01651 0.08173 -0.02486 0.00939 101 12 H 1S -0.10141 0.00403 -0.08136 0.04658 -0.57742 102 2S 0.12127 -0.14065 0.02706 -0.02790 -0.09873 103 13 H 1S -0.13498 0.18476 0.06159 -0.12284 0.11637 104 2S -0.09587 -0.03631 0.10353 -0.07539 0.29556 105 14 H 1S 0.13511 0.18474 -0.06173 -0.12251 -0.11609 106 2S 0.09590 -0.03627 -0.10350 -0.07496 -0.29591 107 15 C 1S -0.00529 0.00343 0.00906 0.00205 0.02181 108 2S -0.13061 -0.13515 -0.07476 0.03265 0.34304 109 2PX -0.00885 -0.01807 0.07940 0.07352 0.03543 110 2PY 0.15641 0.01470 0.05461 -0.05837 0.00243 111 2PZ -0.00015 -0.01833 -0.05562 -0.03924 0.06222 112 3S -0.42674 0.13911 -0.16325 -0.13525 -0.87047 113 3PX -0.04271 -0.09531 -0.03518 -0.04826 -0.05001 114 3PY 1.04397 -0.03544 -0.10053 0.05174 -0.18018 115 3PZ -0.52471 0.16786 -0.03008 -0.07906 -0.33254 116 4XX 0.01624 0.06398 0.04657 -0.01668 -0.00887 117 4YY -0.05643 0.02455 -0.09187 -0.04840 0.01237 118 4ZZ 0.02619 -0.05902 0.00802 0.06764 -0.02755 119 4XY 0.25326 -0.01584 0.04377 -0.06913 -0.10643 120 4XZ -0.19563 0.03134 -0.10221 -0.15392 0.02757 121 4YZ -0.03251 0.12211 -0.02753 -0.06873 -0.04510 122 16 C 1S 0.00530 0.00340 -0.00906 0.00206 -0.02178 123 2S 0.13063 -0.13529 0.07470 0.03331 -0.34362 124 2PX 0.00870 -0.01820 -0.07937 0.07354 -0.03496 125 2PY 0.15604 -0.01463 0.05449 0.05852 0.00255 126 2PZ 0.00046 -0.01825 0.05570 -0.03909 -0.06234 127 3S 0.42602 0.14012 0.16307 -0.13550 0.86892 128 3PX 0.04238 -0.09513 0.03530 -0.04829 0.04951 129 3PY 1.04454 0.03499 -0.10028 -0.04986 -0.17874 130 3PZ 0.52562 0.16783 0.03008 -0.07890 0.33361 131 4XX -0.01659 0.06397 -0.04663 -0.01679 0.00936 132 4YY 0.05697 0.02484 0.09195 -0.04840 -0.01281 133 4ZZ -0.02649 -0.05922 -0.00806 0.06766 0.02759 134 4XY 0.25326 0.01576 0.04366 0.06966 -0.10597 135 4XZ 0.19611 0.03150 0.10228 -0.15368 -0.02817 136 4YZ -0.03256 -0.12210 -0.02749 0.06865 -0.04629 137 17 C 1S 0.00000 0.00426 0.00002 0.00726 0.00005 138 2S -0.00005 -0.02683 0.00013 0.06115 0.00026 139 2PX -0.00004 -0.03247 -0.00002 -0.02099 0.00002 140 2PY 0.01678 0.00019 0.36055 0.00008 -0.04154 141 2PZ -0.00002 -0.00647 0.00015 0.00443 0.00005 142 3S 0.00026 -0.04078 -0.00046 -0.39773 -0.00100 143 3PX 0.00018 0.11996 -0.00006 -0.12745 0.00113 144 3PY 0.08370 -0.00019 -0.25669 -0.00019 0.09387 145 3PZ 0.00008 0.07921 0.00010 0.02913 0.00175 146 4XX 0.00012 0.05016 0.00004 -0.04003 -0.00067 147 4YY -0.00013 -0.01193 -0.00036 0.06045 0.00052 148 4ZZ 0.00003 -0.02436 0.00032 -0.02098 0.00016 149 4XY 0.03463 -0.00025 -0.56080 -0.00025 0.10083 150 4XZ -0.00004 -0.02327 -0.00031 0.04322 -0.00017 151 4YZ -0.01766 0.00030 0.43943 0.00022 -0.13817 152 18 H 1S 0.35463 0.11044 0.00046 -0.06117 -0.11413 153 2S 0.38255 0.03421 -0.03896 -0.00671 -0.02381 154 19 H 1S -0.00006 0.01434 0.00000 0.05781 -0.00051 155 2S -0.00007 -0.05455 -0.00008 0.06053 -0.00057 156 20 H 1S -0.35419 0.11059 -0.00032 -0.06166 0.11560 157 2S -0.38222 0.03445 0.03903 -0.00734 0.02464 158 21 O 1S 0.01213 0.00717 -0.02582 -0.00291 -0.00148 159 2S -0.03443 0.04014 0.18809 -0.19305 0.02254 160 2PX -0.01491 0.00312 -0.18539 -0.06126 0.07442 161 2PY 0.19586 0.01174 -0.23644 0.05191 -0.00444 162 2PZ -0.04054 -0.00376 0.17066 0.01833 0.01981 163 3S -0.10945 -0.23378 0.04898 0.43664 0.16404 164 3PX -0.00344 -0.10566 0.25218 0.09361 0.03085 165 3PY -0.34785 0.02696 0.21552 -0.16747 0.06442 166 3PZ 0.14935 0.04070 -0.23325 0.00735 -0.12179 167 4XX -0.08247 0.06548 0.07017 -0.04292 -0.02147 168 4YY 0.37589 0.01306 -0.17290 -0.06084 -0.03784 169 4ZZ -0.24197 -0.03311 0.09367 0.01209 0.04288 170 4XY -0.24546 0.01681 -0.19242 -0.04174 0.05548 171 4XZ 0.14215 -0.01281 0.07071 -0.04377 -0.11126 172 4YZ 0.12054 0.01434 0.14399 -0.00031 -0.06666 173 22 O 1S -0.01213 0.00721 0.02581 -0.00291 0.00152 174 2S 0.03464 0.04008 -0.18838 -0.19307 -0.02365 175 2PX 0.01495 0.00334 0.18549 -0.06106 -0.07453 176 2PY 0.19598 -0.01199 -0.23627 -0.05188 -0.00469 177 2PZ 0.04065 -0.00398 -0.17078 0.01834 -0.01904 178 3S 0.10908 -0.23427 -0.04812 0.43685 -0.16249 179 3PX 0.00340 -0.10597 -0.25230 0.09356 -0.03139 180 3PY -0.34816 -0.02684 0.21543 0.16709 0.06438 181 3PZ -0.14966 0.04103 0.23329 0.00712 0.12008 182 4XX 0.08251 0.06541 -0.07012 -0.04300 0.02175 183 4YY -0.37617 0.01342 0.17254 -0.06107 0.03766 184 4ZZ 0.24234 -0.03328 -0.09350 0.01236 -0.04329 185 4XY -0.24531 -0.01695 -0.19263 0.04137 0.05451 186 4XZ -0.14217 -0.01291 -0.07087 -0.04402 0.11069 187 4YZ 0.12007 -0.01413 0.14408 0.00046 -0.06762 188 23 H 1S -0.00006 0.01304 0.00016 0.02375 0.00101 189 2S 0.00007 0.07939 0.00001 0.01465 0.00069 141 142 143 144 145 V V V V V Eigenvalues -- 1.99394 2.00529 2.02756 2.03242 2.05748 1 1 C 1S -0.00574 -0.00134 -0.00910 0.00804 0.03542 2 2S -0.01441 -0.00717 -0.14975 0.50120 0.26401 3 2PX 0.01028 0.00328 0.02285 -0.12966 -0.00852 4 2PY -0.00227 0.02204 -0.00292 -0.11118 -0.16719 5 2PZ 0.00451 0.00896 0.02375 0.11761 0.06475 6 3S 0.17833 0.12186 0.14304 -1.61094 -1.27825 7 3PX -0.03788 -0.00469 -0.17497 0.45638 0.49070 8 3PY -0.01861 0.03003 -0.06614 0.89043 0.10405 9 3PZ 0.01792 -0.08362 0.12535 -0.56088 -0.43476 10 4XX 0.02926 0.00945 0.06031 -0.00677 0.07202 11 4YY -0.06442 0.05204 -0.05736 0.12171 -0.12263 12 4ZZ 0.05130 -0.07353 -0.00298 -0.12231 0.15369 13 4XY 0.07503 0.08246 -0.10212 -0.11596 -0.11554 14 4XZ -0.02889 0.03402 -0.02929 0.11813 0.34459 15 4YZ -0.07393 -0.05718 0.13200 -0.01792 0.20110 16 2 C 1S -0.00574 -0.00134 -0.00899 -0.00817 0.03542 17 2S -0.01464 -0.00810 -0.14317 -0.50315 0.26411 18 2PX 0.01025 0.00353 0.02116 0.12998 -0.00866 19 2PY 0.00146 -0.02265 0.00457 -0.11099 0.16710 20 2PZ 0.00456 0.00876 0.02530 -0.11751 0.06505 21 3S 0.17852 0.12329 0.12217 1.61315 -1.27821 22 3PX -0.03649 -0.00421 -0.16960 -0.45905 0.49075 23 3PY 0.02006 -0.02738 0.05356 0.89016 -0.10319 24 3PZ 0.01653 -0.08404 0.11877 0.56392 -0.43513 25 4XX 0.02958 0.00974 0.05994 0.00731 0.07207 26 4YY -0.06494 0.05147 -0.05533 -0.12238 -0.12201 27 4ZZ 0.05158 -0.07322 -0.00471 0.12238 0.15306 28 4XY -0.07535 -0.08287 0.10392 -0.11443 0.11514 29 4XZ -0.02956 0.03347 -0.02727 -0.11883 0.34493 30 4YZ 0.07433 0.05773 -0.13200 -0.01999 -0.20133 31 3 C 1S -0.01565 0.00898 -0.00013 -0.02153 -0.02769 32 2S -0.02506 0.09571 -0.09329 0.05646 -0.75020 33 2PX 0.01542 0.04383 -0.07411 -0.06583 0.05496 34 2PY 0.05061 0.01633 -0.04151 0.04800 -0.12214 35 2PZ 0.00139 -0.08117 0.08888 0.18117 -0.02823 36 3S 0.40953 -0.31938 -0.04644 -0.04624 2.04323 37 3PX -0.24517 0.11257 -0.01834 -0.22968 0.07124 38 3PY -0.35738 0.03426 -0.05629 -0.62308 1.15642 39 3PZ 0.00764 0.20575 -0.20784 -0.59321 -0.18691 40 4XX -0.04438 -0.07036 0.02416 0.08794 0.05272 41 4YY 0.01311 0.01291 0.04041 0.14606 -0.19794 42 4ZZ 0.01056 0.08714 -0.07612 -0.26597 0.21873 43 4XY 0.09104 0.02339 -0.09353 0.03549 -0.02448 44 4XZ 0.07485 0.01296 -0.08418 -0.02678 0.08501 45 4YZ 0.05282 0.07002 -0.09802 -0.33152 -0.03319 46 4 C 1S 0.00783 0.00139 -0.00846 -0.01854 0.02133 47 2S 0.26292 -0.11135 0.05478 0.38479 -0.16849 48 2PX -0.05773 -0.04649 0.04288 0.00290 -0.02171 49 2PY 0.03639 -0.00089 0.02512 -0.01282 -0.00576 50 2PZ -0.04894 0.03599 -0.00846 -0.24414 0.12672 51 3S -0.43591 0.10819 0.13356 0.12065 -0.50351 52 3PX 0.17574 -0.10508 0.01723 0.55121 -0.05925 53 3PY 0.09564 -0.00826 -0.08112 0.05665 0.00179 54 3PZ 0.14983 -0.11630 -0.00872 0.45054 0.14852 55 4XX 0.02839 -0.09285 0.12354 0.04519 -0.14281 56 4YY -0.04875 0.05540 -0.11646 0.11440 0.15800 57 4ZZ 0.00021 0.02959 -0.00775 -0.20887 0.04222 58 4XY 0.04375 0.16249 -0.11274 0.30851 -0.05174 59 4XZ -0.08018 -0.08899 0.03359 0.20205 0.09363 60 4YZ -0.06766 0.07270 -0.05275 0.02393 0.17333 61 5 C 1S 0.00786 0.00143 -0.00874 0.01842 0.02133 62 2S 0.26321 -0.11137 0.05938 -0.38392 -0.16863 63 2PX -0.05788 -0.04676 0.04302 -0.00220 -0.02167 64 2PY -0.03675 0.00061 -0.02479 -0.01339 0.00555 65 2PZ -0.04906 0.03617 -0.01161 0.24386 0.12677 66 3S -0.43666 0.10709 0.13637 -0.11880 -0.50297 67 3PX 0.17773 -0.10335 0.02372 -0.55053 -0.05986 68 3PY -0.09302 0.00960 0.07944 0.05780 -0.00168 69 3PZ 0.15031 -0.11617 -0.00324 -0.45025 0.14820 70 4XX 0.02848 -0.09298 0.12401 -0.04376 -0.14276 71 4YY -0.04891 0.05526 -0.11495 -0.11564 0.15842 72 4ZZ 0.00021 0.02983 -0.01031 0.20866 0.04177 73 4XY -0.04353 -0.16221 0.10880 0.31086 0.05161 74 4XZ -0.07991 -0.08932 0.03627 -0.20102 0.09381 75 4YZ 0.06666 -0.07301 0.05260 0.02424 -0.17331 76 6 C 1S -0.01552 0.00911 -0.00045 0.02152 -0.02767 77 2S -0.02330 0.09686 -0.09329 -0.05751 -0.74985 78 2PX 0.01528 0.04388 -0.07493 0.06489 0.05481 79 2PY -0.05108 -0.01642 0.04093 0.04874 0.12221 80 2PZ 0.00140 -0.08147 0.09129 -0.17988 -0.02810 81 3S 0.40367 -0.32351 -0.04498 0.04528 2.04215 82 3PX -0.24509 0.11203 -0.02117 0.22910 0.07248 83 3PY 0.35646 -0.03497 0.06476 -0.62265 -1.15628 84 3PZ 0.00800 0.20714 -0.21583 0.58960 -0.18860 85 4XX -0.04345 -0.06996 0.02505 -0.08749 0.05254 86 4YY 0.01164 0.01223 0.04271 -0.14462 -0.19812 87 4ZZ 0.01093 0.08740 -0.07961 0.26390 0.21901 88 4XY -0.09035 -0.02280 0.09293 0.03703 0.02426 89 4XZ 0.07425 0.01260 -0.08436 0.02582 0.08496 90 4YZ -0.05265 -0.07050 0.10246 -0.33058 0.03257 91 7 H 1S -0.08797 -0.05674 0.11012 0.05377 0.25936 92 2S 0.00661 -0.03017 0.03677 -0.27022 -0.18667 93 8 H 1S -0.08889 -0.05726 0.11114 -0.05251 0.25937 94 2S 0.00650 -0.02988 0.03327 0.27076 -0.18670 95 9 H 1S -0.17374 0.04657 -0.00792 -0.23116 0.16100 96 2S -0.15741 0.03272 -0.06347 -0.19752 0.23863 97 10 H 1S -0.01394 -0.07613 -0.01643 0.04785 0.17569 98 2S 0.15283 -0.06580 0.01002 0.12504 -0.04662 99 11 H 1S -0.01336 -0.07561 -0.01606 -0.04774 0.17552 100 2S 0.15274 -0.06569 0.01171 -0.12488 -0.04682 101 12 H 1S -0.17163 0.04782 -0.01161 0.23100 0.16121 102 2S -0.15710 0.03294 -0.06613 0.19655 0.23883 103 13 H 1S 0.03981 0.14960 -0.12300 0.13497 0.04997 104 2S -0.05110 -0.00743 0.03173 0.17445 0.03265 105 14 H 1S 0.04020 0.14975 -0.12125 -0.13706 0.04990 106 2S -0.05009 -0.00675 0.03366 -0.17410 0.03254 107 15 C 1S 0.01151 0.00030 0.00618 -0.01063 0.02039 108 2S -0.26170 0.18578 0.25711 -0.24161 0.28468 109 2PX 0.11815 -0.01583 0.04902 -0.04560 0.09265 110 2PY 0.07060 -0.22668 -0.21213 -0.00102 -0.02937 111 2PZ -0.02513 0.02334 0.04356 -0.01408 -0.00931 112 3S -0.56460 0.27556 -0.25154 0.48466 -0.86191 113 3PX -0.27290 0.11840 -0.22125 0.35394 -0.14770 114 3PY -0.79668 0.53520 0.14495 0.34128 -0.13466 115 3PZ 0.47126 -0.04760 0.00767 -0.05080 -0.32635 116 4XX 0.16090 0.11979 0.27636 0.10911 -0.13117 117 4YY -0.04497 -0.35579 -0.36439 -0.01460 0.04706 118 4ZZ -0.09001 0.29868 0.10842 -0.09276 0.02668 119 4XY -0.15799 0.02692 -0.09105 0.03433 -0.04350 120 4XZ -0.10195 0.02081 -0.10162 -0.04844 -0.30418 121 4YZ 0.42110 -0.02320 0.13000 0.00569 -0.03771 122 16 C 1S 0.01153 0.00037 0.00601 0.01067 0.02040 123 2S -0.26129 0.18686 0.25373 0.24452 0.28521 124 2PX 0.11825 -0.01569 0.04824 0.04624 0.09283 125 2PY -0.07049 0.22671 0.21218 0.00148 0.02934 126 2PZ -0.02505 0.02367 0.04355 0.01461 -0.00926 127 3S -0.56356 0.27257 -0.24382 -0.48724 -0.86387 128 3PX -0.27427 0.11806 -0.21639 -0.35704 -0.14812 129 3PY 0.79858 -0.53454 -0.14911 0.33940 0.13439 130 3PZ 0.47149 -0.04860 0.00745 0.05111 -0.32679 131 4XX 0.16078 0.11974 0.27757 -0.10576 -0.13143 132 4YY -0.04422 -0.35581 -0.36426 0.01037 0.04701 133 4ZZ -0.09068 0.29867 0.10715 0.09379 0.02688 134 4XY 0.15831 -0.02640 0.09064 0.03545 0.04378 135 4XZ -0.10172 0.02083 -0.10198 0.04703 -0.30443 136 4YZ -0.42100 0.02279 -0.13069 0.00408 0.03776 137 17 C 1S 0.02943 -0.04190 -0.03796 -0.00021 0.00111 138 2S 0.07146 -0.17177 0.01531 0.00064 0.01825 139 2PX -0.04652 0.11696 0.10137 0.00068 -0.02126 140 2PY -0.00004 0.00005 0.00018 -0.01679 0.00005 141 2PZ -0.02182 0.00037 -0.15516 -0.00101 0.00199 142 3S -0.35657 1.27299 1.12834 0.00553 -0.13926 143 3PX 0.34948 0.75667 -0.42939 -0.00383 0.09336 144 3PY -0.00021 -0.00006 0.00001 0.01287 -0.00011 145 3PZ 0.47679 0.50815 -0.50224 -0.00360 0.25098 146 4XX -0.11515 -0.31202 0.26235 0.00191 -0.12469 147 4YY 0.26398 -0.04653 -0.11483 -0.00087 0.02654 148 4ZZ -0.12364 0.37021 -0.11498 -0.00088 0.09025 149 4XY -0.00006 -0.00013 -0.00016 0.00306 -0.00010 150 4XZ -0.12847 0.07558 0.31763 0.00220 0.03071 151 4YZ 0.00026 -0.00002 0.00030 -0.06098 0.00000 152 18 H 1S 0.59453 -0.10997 0.18342 0.13524 -0.02498 153 2S 0.33419 -0.18957 -0.05886 0.12189 0.08226 154 19 H 1S 0.05250 -0.64122 0.05338 0.00074 -0.10582 155 2S -0.22922 -0.24763 0.04505 0.00071 -0.04917 156 20 H 1S 0.59412 -0.11051 0.18515 -0.13301 -0.02491 157 2S 0.33390 -0.18973 -0.05741 -0.12275 0.08231 158 21 O 1S 0.02036 0.01466 0.02126 0.00637 -0.00629 159 2S -0.30224 0.31643 0.17853 0.09269 -0.27852 160 2PX -0.08743 0.01205 -0.24370 0.04857 -0.08593 161 2PY 0.05584 -0.03147 -0.04486 0.04325 0.02629 162 2PZ 0.16019 0.13270 0.06670 0.02950 0.07420 163 3S 0.28013 -0.91086 -0.68367 -0.23451 0.72729 164 3PX 0.01656 -0.09376 0.45884 -0.16481 0.22991 165 3PY 0.12562 0.21457 0.29186 -0.06427 -0.11802 166 3PZ -0.35261 -0.36492 -0.00122 -0.01893 -0.17292 167 4XX 0.04891 0.10215 -0.01453 -0.06888 -0.03556 168 4YY -0.10561 0.14748 0.00908 0.12694 -0.07526 169 4ZZ 0.00971 -0.09981 0.12788 -0.00914 -0.01702 170 4XY 0.15791 0.08136 -0.25527 -0.07801 -0.00244 171 4XZ -0.17838 -0.01464 -0.00038 -0.11073 -0.03804 172 4YZ 0.08309 0.31956 -0.06065 0.00414 0.02975 173 22 O 1S 0.02037 0.01464 0.02135 -0.00614 -0.00630 174 2S -0.30177 0.31637 0.17979 -0.09085 -0.27892 175 2PX -0.08729 0.01212 -0.24303 -0.05184 -0.08600 176 2PY -0.05578 0.03152 0.04422 0.04388 -0.02653 177 2PZ 0.16026 0.13281 0.06705 -0.02883 0.07420 178 3S 0.27928 -0.91006 -0.68702 0.22744 0.72816 179 3PX 0.01659 -0.09342 0.45658 0.17085 0.23017 180 3PY -0.12610 -0.21465 -0.29097 -0.06744 0.11854 181 3PZ -0.35290 -0.36540 -0.00157 0.01978 -0.17289 182 4XX 0.04914 0.10227 -0.01549 0.06857 -0.03559 183 4YY -0.10578 0.14745 0.01078 -0.12716 -0.07528 184 4ZZ 0.00977 -0.10007 0.12784 0.01099 -0.01714 185 4XY -0.15789 -0.08160 0.25608 -0.07451 0.00247 186 4XZ -0.17876 -0.01489 -0.00143 0.11090 -0.03793 187 4YZ -0.08293 -0.31918 0.06043 0.00522 -0.02986 188 23 H 1S 0.28877 0.20541 -0.56637 -0.00389 0.11229 189 2S 0.23847 0.14087 -0.25680 -0.00183 0.08225 146 147 148 149 150 V V V V V Eigenvalues -- 2.10420 2.12861 2.15875 2.16383 2.21799 1 1 C 1S -0.00798 -0.00608 0.00174 0.00045 0.00470 2 2S -0.44375 0.00474 -0.07896 -0.06294 -0.04825 3 2PX 0.05491 0.00767 0.09603 0.02379 0.02571 4 2PY 0.12804 -0.03915 0.01402 -0.01506 0.06593 5 2PZ -0.04904 0.00104 -0.06800 -0.00095 0.01310 6 3S 0.00256 0.28547 -0.39677 -0.04327 -0.13709 7 3PX -0.15849 -0.05369 0.07383 -0.03427 0.20425 8 3PY -0.26984 0.14607 0.31066 0.01610 -0.00576 9 3PZ 0.13343 0.14823 -0.12643 0.09124 -0.00756 10 4XX -0.04267 -0.03914 -0.08173 0.01300 -0.13497 11 4YY 0.25974 -0.11099 -0.06698 -0.04013 -0.04826 12 4ZZ -0.24192 0.17234 0.08208 0.05702 0.20518 13 4XY -0.21024 -0.01459 -0.12397 -0.07777 -0.14209 14 4XZ -0.01170 -0.15260 -0.17668 -0.05075 -0.00418 15 4YZ 0.11724 0.02492 -0.08630 0.09787 -0.22684 16 2 C 1S -0.00796 -0.00608 -0.00177 0.00047 -0.00472 17 2S -0.44322 0.00496 0.07820 -0.06354 0.04784 18 2PX 0.05486 0.00760 -0.09585 0.02452 -0.02568 19 2PY -0.12793 0.03914 0.01383 0.01497 0.06589 20 2PZ -0.04913 0.00113 0.06797 -0.00143 -0.01307 21 3S 0.00002 0.28440 0.39782 -0.04687 0.13810 22 3PX -0.15772 -0.05316 -0.07484 -0.03347 -0.20471 23 3PY 0.26876 -0.14645 0.31038 -0.01864 -0.00601 24 3PZ 0.13286 0.14740 0.12803 0.09005 0.00778 25 4XX -0.04282 -0.03904 0.08191 0.01227 0.13528 26 4YY 0.26025 -0.11092 0.06687 -0.04037 0.04867 27 4ZZ -0.24229 0.17211 -0.08201 0.05753 -0.20589 28 4XY 0.21000 0.01487 -0.12361 0.07888 -0.14198 29 4XZ -0.01125 -0.15263 0.17577 -0.05177 0.00384 30 4YZ -0.11657 -0.02539 -0.08663 -0.09735 -0.22639 31 3 C 1S -0.02262 -0.00285 -0.01335 -0.00054 0.00116 32 2S -0.28844 -0.12873 0.04998 -0.25200 -0.04588 33 2PX -0.09217 0.00845 0.03176 -0.01148 -0.00952 34 2PY -0.00375 -0.03963 0.10833 -0.08068 0.02195 35 2PZ 0.20420 0.02852 0.08253 0.04403 0.01048 36 3S 0.80714 0.14004 0.19501 0.22933 -0.02572 37 3PX -0.02184 -0.43937 -0.47392 -0.15863 -0.13161 38 3PY 0.36571 -0.16680 -0.46170 0.19295 -0.14431 39 3PZ -0.12191 -0.07161 -0.31485 -0.14325 0.06040 40 4XX 0.24525 -0.01328 0.19309 0.07176 0.20240 41 4YY -0.15382 0.11703 -0.04078 0.06934 -0.10885 42 4ZZ -0.07736 -0.14222 -0.15684 -0.11035 -0.09137 43 4XY -0.00829 -0.09969 -0.22980 -0.14834 -0.01271 44 4XZ -0.02502 -0.08076 0.17225 -0.10511 0.01002 45 4YZ -0.05495 -0.06511 0.00767 -0.08157 -0.00053 46 4 C 1S 0.00843 -0.00969 -0.00535 -0.01293 -0.00559 47 2S 0.31224 0.31459 -0.02997 0.04709 0.07088 48 2PX -0.00636 0.00879 -0.01272 0.03206 -0.04005 49 2PY 0.09507 0.12953 -0.05829 0.05754 0.00464 50 2PZ -0.02168 -0.09964 -0.04765 -0.01609 -0.04641 51 3S -0.46085 -0.08377 0.36118 0.15159 -0.00782 52 3PX -0.27230 0.49330 0.28868 0.04403 0.21814 53 3PY -0.17121 -0.18589 0.11825 -0.16778 0.05824 54 3PZ 0.36435 0.33744 0.15664 0.09154 0.01705 55 4XX 0.42081 -0.03132 0.22580 0.05653 -0.04922 56 4YY -0.09322 -0.19663 -0.05442 -0.11124 0.00481 57 4ZZ -0.32360 0.15926 -0.14554 0.01847 0.01271 58 4XY 0.13494 -0.36696 -0.09747 -0.15545 0.09530 59 4XZ -0.06218 0.18002 -0.00569 0.03395 -0.12942 60 4YZ -0.06134 -0.08839 -0.14681 0.00901 -0.06507 61 5 C 1S 0.00843 -0.00969 0.00525 -0.01300 0.00558 62 2S 0.31242 0.31518 0.03046 0.04670 -0.07081 63 2PX -0.00630 0.00880 0.01304 0.03197 0.04009 64 2PY -0.09505 -0.12945 -0.05872 -0.05705 0.00454 65 2PZ -0.02191 -0.10000 0.04736 -0.01655 0.04635 66 3S -0.46034 -0.08464 -0.35994 0.15532 0.00813 67 3PX -0.27219 0.49419 -0.28840 0.04627 -0.21803 68 3PY 0.17071 0.18590 0.11928 0.16647 0.05826 69 3PZ 0.36452 0.33846 -0.15612 0.09287 -0.01700 70 4XX 0.42100 -0.03198 -0.22534 0.05788 0.04896 71 4YY -0.09345 -0.19621 0.05373 -0.11141 -0.00466 72 4ZZ -0.32356 0.15939 0.14547 0.01748 -0.01263 73 4XY -0.13439 0.36675 -0.09661 0.15627 0.09539 74 4XZ -0.06236 0.18045 0.00571 0.03401 0.12971 75 4YZ 0.06155 0.08810 -0.14697 -0.00800 -0.06493 76 6 C 1S -0.02260 -0.00286 0.01341 -0.00063 -0.00112 77 2S -0.28795 -0.12872 -0.05136 -0.25162 0.04603 78 2PX -0.09231 0.00847 -0.03197 -0.01130 0.00951 79 2PY 0.00344 0.03949 0.10898 0.07984 0.02203 80 2PZ 0.20428 0.02864 -0.08206 0.04469 -0.01042 81 3S 0.80507 0.14015 -0.19547 0.23022 0.02434 82 3PX -0.02154 -0.44040 0.47289 -0.16228 0.13169 83 3PY -0.36467 0.16718 -0.46212 -0.18901 -0.14395 84 3PZ -0.12264 -0.07145 0.31368 -0.14575 -0.06037 85 4XX 0.24506 -0.01328 -0.19225 0.07309 -0.20215 86 4YY -0.15384 0.11709 0.04106 0.06912 0.10869 87 4ZZ -0.07726 -0.14226 0.15596 -0.11145 0.09130 88 4XY 0.00841 0.09992 -0.22872 0.15016 -0.01296 89 4XZ -0.02514 -0.08072 -0.17339 -0.10372 -0.01011 90 4YZ 0.05487 0.06568 0.00798 0.08171 -0.00052 91 7 H 1S 0.21328 -0.08248 -0.11098 0.05986 -0.07931 92 2S 0.04760 0.03349 -0.05261 0.03321 -0.00959 93 8 H 1S 0.21329 -0.08255 0.11125 0.05908 0.07919 94 2S 0.04726 0.03331 0.05307 0.03273 0.00966 95 9 H 1S 0.10839 -0.12928 -0.07833 -0.01390 0.03996 96 2S 0.02996 -0.12267 -0.22496 0.02397 -0.11024 97 10 H 1S -0.27857 0.32516 -0.06761 0.07075 0.00956 98 2S -0.07061 -0.06120 0.05208 -0.15573 0.05480 99 11 H 1S -0.27862 0.32545 0.06807 0.07024 -0.00938 100 2S -0.07059 -0.06116 -0.05303 -0.15551 -0.05487 101 12 H 1S 0.10832 -0.12948 0.07823 -0.01463 -0.03978 102 2S 0.02991 -0.12289 0.22482 0.02224 0.11025 103 13 H 1S 0.05067 -0.35384 0.15668 -0.13114 -0.05128 104 2S 0.03537 -0.17027 0.03825 -0.01915 0.08109 105 14 H 1S 0.05071 -0.35370 -0.15751 -0.12990 0.05110 106 2S 0.03547 -0.16997 -0.03835 -0.01878 -0.08115 107 15 C 1S 0.01377 -0.00616 0.00170 0.03268 -0.01143 108 2S 0.15046 -0.23910 -0.11844 0.53977 -0.17205 109 2PX 0.08316 -0.01261 -0.18555 0.00432 -0.02559 110 2PY 0.03844 0.14976 0.02289 -0.21520 -0.06536 111 2PZ -0.04786 -0.04772 0.04713 0.06965 -0.04175 112 3S -0.54496 0.04271 0.13852 -0.70876 0.96826 113 3PX -0.27377 -0.14655 0.57281 0.26450 -0.16767 114 3PY -0.19772 -0.35055 0.63435 0.37764 -0.51267 115 3PZ -0.03249 0.19307 -0.02706 -0.41644 0.38522 116 4XX -0.08772 -0.12912 0.04950 -0.12908 -0.04980 117 4YY 0.08158 0.14882 -0.02297 -0.21141 0.05379 118 4ZZ -0.01887 -0.01916 0.06516 0.36902 0.01695 119 4XY -0.03963 -0.05878 0.04616 0.00886 0.20601 120 4XZ -0.11878 -0.07377 0.44063 0.14545 -0.05649 121 4YZ -0.04789 -0.01881 -0.03862 -0.00996 0.28680 122 16 C 1S 0.01381 -0.00621 -0.00150 0.03269 0.01143 123 2S 0.15123 -0.23973 0.12193 0.53915 0.17219 124 2PX 0.08320 -0.01249 0.18560 0.00291 0.02562 125 2PY -0.03845 -0.14967 0.02446 0.21504 -0.06525 126 2PZ -0.04778 -0.04795 -0.04663 0.07022 0.04177 127 3S -0.54799 0.04511 -0.14280 -0.70808 -0.96805 128 3PX -0.27326 -0.14696 -0.57102 0.26874 0.16772 129 3PY 0.19686 0.35085 0.63162 -0.38178 -0.51262 130 3PZ -0.03351 0.19413 0.02526 -0.41676 -0.38539 131 4XX -0.08792 -0.12906 -0.05052 -0.12886 0.04973 132 4YY 0.08146 0.14882 0.02138 -0.21151 -0.05444 133 4ZZ -0.01866 -0.01925 -0.06230 0.36956 -0.01621 134 4XY 0.03972 0.05880 0.04640 -0.00941 0.20588 135 4XZ -0.11867 -0.07403 -0.43936 0.14882 0.05666 136 4YZ 0.04801 0.01897 -0.03881 0.00958 0.28645 137 17 C 1S 0.00804 -0.00164 -0.00002 -0.01045 -0.00001 138 2S 0.00397 -0.09009 -0.00192 -0.59355 -0.00002 139 2PX -0.03349 -0.08964 -0.00045 -0.13404 0.00006 140 2PY -0.00003 0.00003 0.05344 -0.00028 0.01356 141 2PZ 0.01620 0.00440 0.00027 0.07320 -0.00002 142 3S -0.19023 0.19483 0.00211 0.71855 0.00037 143 3PX 0.29121 0.73680 0.00236 0.77816 -0.00016 144 3PY -0.00005 -0.00015 -0.09035 0.00055 0.00337 145 3PZ 0.47301 0.80967 -0.00114 -0.25582 -0.00035 146 4XX -0.11280 -0.11127 -0.00068 -0.19916 -0.00027 147 4YY 0.03549 -0.12382 0.00116 0.32538 -0.00002 148 4ZZ 0.09450 0.28532 -0.00034 -0.08317 0.00028 149 4XY 0.00002 -0.00003 -0.13646 0.00048 0.41654 150 4XZ 0.04001 0.26946 -0.00221 -0.60233 -0.00003 151 4YZ -0.00003 0.00000 0.00210 -0.00015 0.49167 152 18 H 1S 0.00338 0.01445 0.10194 -0.05571 -0.12834 153 2S 0.18601 0.13530 0.23793 -0.17339 -0.13359 154 19 H 1S -0.18576 -0.53947 0.00048 0.08097 0.00006 155 2S -0.14613 -0.16862 0.00003 -0.01665 0.00011 156 20 H 1S 0.00343 0.01454 -0.10218 -0.05517 0.12854 157 2S 0.18619 0.13519 -0.23904 -0.17172 0.13349 158 21 O 1S -0.00315 -0.00189 -0.01269 0.00866 0.00403 159 2S -0.11729 0.13385 0.29511 -0.25151 0.08527 160 2PX -0.01561 0.01579 0.13003 0.08849 0.03696 161 2PY 0.00765 -0.04965 -0.09411 0.13394 -0.02030 162 2PZ 0.03263 0.08486 -0.09615 -0.05182 0.07401 163 3S 0.28118 -0.33260 -0.27759 0.33732 -0.35310 164 3PX 0.02261 -0.19147 -0.22136 0.07846 -0.22850 165 3PY -0.03641 0.14860 0.04727 -0.15450 0.12486 166 3PZ -0.11122 -0.24611 0.14290 -0.14421 -0.18233 167 4XX 0.16002 0.12620 -0.04842 -0.15564 0.14806 168 4YY -0.02667 0.04950 0.08855 0.01133 -0.00022 169 4ZZ -0.18349 -0.14557 0.02110 0.12186 -0.12336 170 4XY 0.08152 0.17361 -0.06839 0.05486 0.26486 171 4XZ 0.01589 0.02023 0.16125 -0.06604 -0.05994 172 4YZ 0.08143 0.18198 -0.04664 -0.01584 0.26194 173 22 O 1S -0.00318 -0.00187 0.01276 0.00856 -0.00400 174 2S -0.11756 0.13372 -0.29695 -0.24931 -0.08518 175 2PX -0.01561 0.01565 -0.12939 0.08949 -0.03701 176 2PY -0.00759 0.04949 -0.09514 -0.13310 -0.02028 177 2PZ 0.03263 0.08493 0.09569 -0.05259 -0.07406 178 3S 0.28262 -0.33313 0.27998 0.33534 0.35241 179 3PX 0.02299 -0.19148 0.22183 0.07675 0.22864 180 3PY 0.03659 -0.14847 0.04849 0.15413 0.12458 181 3PZ -0.11140 -0.24606 -0.14369 -0.14322 0.18245 182 4XX 0.16004 0.12629 0.04703 -0.15588 -0.14859 183 4YY -0.02684 0.04967 -0.08852 0.01187 0.00013 184 4ZZ -0.18350 -0.14579 -0.01987 0.12202 0.12415 185 4XY -0.08151 -0.17358 -0.06861 -0.05461 0.26488 186 4XZ 0.01600 0.01997 -0.16180 -0.06470 0.06001 187 4YZ -0.08132 -0.18179 -0.04650 0.01586 0.26190 188 23 H 1S 0.18362 0.14047 0.00132 0.38147 0.00000 189 2S 0.19478 0.42096 0.00006 0.05914 -0.00020 151 152 153 154 155 V V V V V Eigenvalues -- 2.24008 2.25825 2.27018 2.30438 2.31425 1 1 C 1S 0.00344 -0.00645 0.00670 -0.01499 0.03430 2 2S 0.24583 -0.27953 -0.01437 -0.27744 0.62834 3 2PX -0.05372 0.07083 0.05723 0.11909 -0.08786 4 2PY -0.03528 0.08794 0.00176 -0.02546 0.06383 5 2PZ 0.08074 -0.05062 -0.03646 -0.06806 0.13490 6 3S -0.32142 0.20757 -1.35611 0.66803 -3.45421 7 3PX 0.27144 -0.15815 0.16281 -0.14906 1.55012 8 3PY 0.06654 -0.08207 0.35019 -0.11090 1.29758 9 3PZ -0.08366 0.01926 -0.79449 0.27435 -1.30811 10 4XX -0.20794 0.02077 0.38098 -0.13508 -0.17275 11 4YY -0.05637 0.18533 -0.06999 -0.05126 -0.03358 12 4ZZ 0.23551 -0.21281 -0.35479 0.12980 0.15059 13 4XY 0.03951 0.01009 0.07278 -0.21067 -0.20029 14 4XZ 0.07829 -0.07970 -0.02877 -0.20011 0.14971 15 4YZ 0.11375 -0.02247 0.11579 -0.03569 -0.34193 16 2 C 1S 0.00343 -0.00638 -0.00673 0.01506 -0.03431 17 2S 0.24574 -0.27911 0.01313 0.27888 -0.62865 18 2PX -0.05379 0.07106 -0.05691 -0.11937 0.08790 19 2PY 0.03521 -0.08790 0.00135 -0.02476 0.06388 20 2PZ 0.08081 -0.05082 0.03623 0.06786 -0.13481 21 3S -0.31992 0.19880 1.35692 -0.67032 3.45434 22 3PX 0.27065 -0.15641 -0.16358 0.14981 -1.55075 23 3PY -0.06587 0.07945 0.34933 -0.11117 1.29529 24 3PZ -0.08313 0.01491 0.79495 -0.27587 1.31012 25 4XX -0.20766 0.02243 -0.38084 0.13748 0.17242 26 4YY -0.05608 0.18497 0.07056 0.04977 0.03448 27 4ZZ 0.23501 -0.21429 0.35410 -0.13048 -0.15120 28 4XY -0.03983 -0.01044 0.07248 -0.21072 -0.20004 29 4XZ 0.07856 -0.07968 0.02860 0.20036 -0.14987 30 4YZ -0.11432 0.02268 0.11551 -0.03438 -0.34198 31 3 C 1S -0.00893 -0.00238 0.01973 -0.00687 0.02240 32 2S -0.14646 0.09083 0.38911 0.17802 0.30121 33 2PX 0.00615 -0.03661 0.01646 0.03701 -0.13375 34 2PY -0.01585 0.01418 0.10250 0.06799 -0.01770 35 2PZ -0.03621 0.03935 -0.03442 -0.08447 0.10108 36 3S 0.45309 -0.20519 -1.50152 0.00042 -2.49249 37 3PX -0.15838 0.16135 -0.65772 0.08740 -0.04353 38 3PY 0.10876 0.20402 -1.10780 -0.01300 -1.36042 39 3PZ -0.20473 0.11697 -0.29267 0.14744 -0.19921 40 4XX -0.22771 0.07177 -0.12491 0.00405 0.06406 41 4YY 0.16004 -0.32446 0.21899 0.06872 0.04803 42 4ZZ 0.07842 0.23139 -0.11570 -0.07965 -0.21132 43 4XY -0.18125 0.21029 -0.35025 -0.08427 0.06114 44 4XZ 0.03134 0.15449 -0.08690 0.13087 -0.30460 45 4YZ -0.15431 0.01881 -0.15427 0.23638 0.02322 46 4 C 1S -0.00973 0.00425 -0.04171 -0.01374 -0.01257 47 2S -0.09289 -0.05148 -0.27379 -0.54275 -0.08541 48 2PX -0.01693 0.03995 0.01930 0.03477 0.04057 49 2PY 0.00378 0.02798 0.02490 -0.06576 -0.01220 50 2PZ 0.03338 0.03757 -0.06561 0.09682 -0.06713 51 3S 0.14986 0.03923 1.99995 1.17188 1.30224 52 3PX -0.01638 -0.08799 0.34417 -0.52969 0.00113 53 3PY -0.01503 -0.04254 0.58470 0.21118 0.16725 54 3PZ -0.09961 0.07581 -0.23448 -0.16309 -0.43076 55 4XX 0.06526 -0.15994 0.06983 0.30963 0.09520 56 4YY -0.06523 -0.02109 0.10363 -0.15615 0.01730 57 4ZZ -0.00451 0.21114 -0.18029 -0.04459 -0.09108 58 4XY 0.05036 -0.07434 -0.36139 0.03323 -0.35564 59 4XZ -0.11709 0.47300 -0.09053 0.15847 -0.21011 60 4YZ 0.03313 -0.11663 -0.03422 0.09254 -0.06496 61 5 C 1S -0.00971 0.00407 0.04173 0.01374 0.01258 62 2S -0.09279 -0.05259 0.27348 0.54153 0.08564 63 2PX -0.01691 0.04002 -0.01916 -0.03475 -0.04057 64 2PY -0.00389 -0.02812 0.02468 -0.06520 -0.01242 65 2PZ 0.03346 0.03712 0.06577 -0.09683 0.06715 66 3S 0.14882 0.04892 -1.99942 -1.17068 -1.30261 67 3PX -0.01659 -0.08608 -0.34480 0.52998 -0.00132 68 3PY 0.01547 0.04030 0.58453 0.21133 0.16673 69 3PZ -0.09946 0.07457 0.23556 0.16316 0.43113 70 4XX 0.06514 -0.15971 -0.07012 -0.30996 -0.09472 71 4YY -0.06518 -0.02077 -0.10404 0.15702 -0.01779 72 4ZZ -0.00445 0.21057 0.18112 0.04428 0.09106 73 4XY -0.05010 0.07523 -0.36094 0.03366 -0.35607 74 4XZ -0.11703 0.47238 0.09223 -0.15894 0.20996 75 4YZ -0.03342 0.11673 -0.03411 0.09217 -0.06479 76 6 C 1S -0.00894 -0.00223 -0.01974 0.00687 -0.02243 77 2S -0.14678 0.09315 -0.38885 -0.17796 -0.30140 78 2PX 0.00616 -0.03672 -0.01665 -0.03679 0.13368 79 2PY 0.01604 -0.01472 0.10243 0.06803 -0.01755 80 2PZ -0.03625 0.03932 0.03473 0.08433 -0.10099 81 3S 0.45449 -0.21472 1.50059 -0.00003 2.49328 82 3PX -0.15790 0.15885 0.65906 -0.08617 0.04399 83 3PY -0.10954 -0.19805 -1.10891 -0.01407 -1.36059 84 3PZ -0.20490 0.11493 0.29167 -0.14743 0.19730 85 4XX -0.22816 0.07142 0.12571 -0.00212 -0.06451 86 4YY 0.15997 -0.32372 -0.22035 -0.06927 -0.04821 87 4ZZ 0.07897 0.23084 0.11621 0.07829 0.21192 88 4XY 0.18075 -0.20882 -0.35107 -0.08413 0.06065 89 4XZ 0.03137 0.15365 0.08719 -0.13195 0.30489 90 4YZ 0.15446 -0.01885 -0.15489 0.23455 0.02334 91 7 H 1S 0.03619 -0.02756 -0.00173 -0.05264 -0.16066 92 2S -0.09052 0.04462 -0.19922 0.04056 -0.56861 93 8 H 1S 0.03643 -0.02762 0.00162 0.05247 0.16077 94 2S -0.09029 0.04340 0.19935 -0.04091 0.56866 95 9 H 1S -0.09244 0.21900 -0.16770 -0.05092 -0.09416 96 2S -0.00666 0.10315 -0.27677 0.01194 -0.27053 97 10 H 1S -0.08956 0.22206 -0.01261 -0.26110 -0.08538 98 2S -0.01401 -0.19888 -0.02973 -0.21831 -0.01037 99 11 H 1S -0.08939 0.22194 0.01371 0.26144 0.08540 100 2S -0.01414 -0.19903 0.02873 0.21819 0.01031 101 12 H 1S -0.09250 0.21841 0.16870 0.05088 0.09420 102 2S -0.00631 0.10171 0.27727 -0.01121 0.27034 103 13 H 1S 0.05604 -0.26387 0.18456 0.10829 0.02595 104 2S 0.01878 0.07218 0.03839 -0.09007 -0.02508 105 14 H 1S 0.05597 -0.26307 -0.18584 -0.10820 -0.02607 106 2S 0.01874 0.07259 -0.03817 0.08963 0.02518 107 15 C 1S 0.01438 0.00338 -0.01026 -0.01603 0.01963 108 2S 0.27624 0.26408 -0.17979 -0.80398 0.24294 109 2PX -0.04873 0.02149 0.04824 0.11237 -0.00184 110 2PY -0.08562 -0.08509 -0.02300 -0.00411 0.00423 111 2PZ 0.02325 0.03590 -0.09145 -0.23272 0.02721 112 3S -0.40317 -0.21886 0.65350 2.59697 -1.45180 113 3PX 0.06455 -0.03907 -0.34860 -0.80919 0.31120 114 3PY 0.09014 0.12067 -0.28204 -1.50942 0.45563 115 3PZ -0.39103 -0.10003 0.61242 1.31896 -0.79491 116 4XX 0.26610 0.14375 -0.04043 0.24911 0.00430 117 4YY -0.07973 -0.14137 0.00922 -0.03554 -0.01459 118 4ZZ -0.19906 -0.03626 0.02340 -0.08120 -0.02501 119 4XY -0.08540 -0.02737 0.00165 -0.08502 0.03535 120 4XZ 0.06732 0.08617 -0.10073 -0.21235 -0.11898 121 4YZ -0.17007 -0.00786 0.04136 -0.03283 0.02218 122 16 C 1S 0.01440 0.00338 0.01029 0.01602 -0.01961 123 2S 0.27692 0.26447 0.18100 0.80377 -0.24274 124 2PX -0.04864 0.02158 -0.04815 -0.11229 0.00190 125 2PY 0.08552 0.08513 -0.02273 -0.00426 0.00429 126 2PZ 0.02344 0.03582 0.09160 0.23261 -0.02723 127 3S -0.40561 -0.22062 -0.65465 -2.59672 1.45120 128 3PX 0.06470 -0.03955 0.34849 0.80999 -0.31138 129 3PY -0.09101 -0.12127 -0.28199 -1.50846 0.45488 130 3PZ -0.39165 -0.09960 -0.61317 -1.32053 0.79509 131 4XX 0.26593 0.14328 0.04107 -0.24861 -0.00440 132 4YY -0.08006 -0.14133 -0.00988 0.03559 0.01462 133 4ZZ -0.19872 -0.03604 -0.02351 0.08059 0.02512 134 4XY 0.08559 0.02726 0.00171 -0.08534 0.03527 135 4XZ 0.06725 0.08576 0.10113 0.21279 0.11889 136 4YZ 0.17046 0.00759 0.04139 -0.03274 0.02219 137 17 C 1S -0.00960 -0.00556 -0.00001 0.00000 -0.00001 138 2S -0.16180 -0.09058 -0.00036 -0.00039 -0.00013 139 2PX -0.00254 0.00027 -0.00005 -0.00015 -0.00004 140 2PY 0.00003 0.00003 -0.00455 -0.00975 -0.03640 141 2PZ -0.00143 -0.00246 0.00003 0.00007 -0.00001 142 3S 0.38679 0.22458 0.00075 0.00026 0.00025 143 3PX 0.32389 0.11959 0.00051 0.00040 0.00021 144 3PY 0.00009 0.00006 -0.00691 0.05131 0.05232 145 3PZ -0.03514 -0.15615 -0.00020 0.00029 0.00010 146 4XX 0.29874 0.12551 0.00012 0.00036 -0.00015 147 4YY 0.09776 0.09025 0.00015 0.00011 0.00007 148 4ZZ -0.39329 -0.21775 -0.00025 -0.00037 0.00009 149 4XY 0.00022 -0.00035 0.14356 0.00853 -0.15745 150 4XZ -0.16863 -0.11091 -0.00018 0.00019 -0.00004 151 4YZ 0.00036 -0.00038 0.17268 -0.09573 -0.21577 152 18 H 1S -0.02596 0.06481 -0.07411 -0.18423 0.05389 153 2S -0.12429 -0.03183 -0.23802 -0.55384 0.16272 154 19 H 1S 0.17659 0.12094 0.00009 0.00006 -0.00017 155 2S -0.13338 0.03345 0.00004 -0.00025 -0.00001 156 20 H 1S -0.02582 0.06467 0.07443 0.18426 -0.05388 157 2S -0.12408 -0.03222 0.23780 0.55354 -0.16268 158 21 O 1S 0.00721 0.00892 0.00758 0.02661 -0.00229 159 2S -0.08590 -0.08147 -0.00236 -0.09946 -0.22579 160 2PX 0.00904 -0.02975 -0.02599 -0.14054 -0.05390 161 2PY 0.03739 0.01665 0.01968 0.07539 0.01636 162 2PZ -0.01186 -0.02994 0.03895 0.06528 -0.00605 163 3S 0.14191 0.01788 -0.34041 -0.72865 0.74985 164 3PX 0.12981 0.13769 -0.10965 -0.00588 0.31848 165 3PY -0.00926 0.03531 0.02858 0.11750 -0.11492 166 3PZ -0.03057 0.05064 -0.04057 0.02473 -0.03659 167 4XX 0.42132 0.18565 0.04911 0.11608 -0.06656 168 4YY -0.02723 -0.02034 0.02687 0.01158 -0.07604 169 4ZZ -0.37361 -0.13672 -0.05411 -0.04789 0.10254 170 4XY 0.08688 0.04940 0.09530 -0.07047 -0.08236 171 4XZ 0.14185 0.10102 -0.08486 -0.25942 0.02455 172 4YZ 0.05410 0.01049 0.13817 -0.04922 -0.12591 173 22 O 1S 0.00719 0.00892 -0.00754 -0.02665 0.00229 174 2S -0.08600 -0.08158 0.00197 0.09926 0.22577 175 2PX 0.00907 -0.02973 0.02586 0.14064 0.05384 176 2PY -0.03740 -0.01667 0.01966 0.07543 0.01636 177 2PZ -0.01194 -0.02979 -0.03903 -0.06521 0.00607 178 3S 0.14254 0.01791 0.34059 0.72953 -0.74992 179 3PX 0.12999 0.13749 0.11029 0.00579 -0.31830 180 3PY 0.00949 -0.03523 0.02838 0.11787 -0.11502 181 3PZ -0.03050 0.05017 0.04061 -0.02505 0.03649 182 4XX 0.42124 0.18585 -0.04835 -0.11555 0.06653 183 4YY -0.02736 -0.02036 -0.02695 -0.01140 0.07619 184 4ZZ -0.37348 -0.13694 0.05349 0.04690 -0.10267 185 4XY -0.08670 -0.04998 0.09492 -0.07102 -0.08217 186 4XZ 0.14174 0.10083 0.08531 0.25931 -0.02467 187 4YZ -0.05361 -0.01108 0.13805 -0.04964 -0.12561 188 23 H 1S -0.02204 -0.01279 0.00005 -0.00013 0.00010 189 2S 0.08745 -0.00436 0.00006 0.00026 0.00004 156 157 158 159 160 V V V V V Eigenvalues -- 2.32074 2.38543 2.40984 2.41151 2.44510 1 1 C 1S -0.01580 -0.01409 -0.01855 0.00265 0.00534 2 2S -0.21824 -0.06283 -0.14502 -0.06271 -0.03293 3 2PX 0.04343 -0.04838 0.07078 0.02040 -0.02677 4 2PY 0.14237 0.01341 -0.11665 0.05277 0.03653 5 2PZ 0.05032 0.02047 -0.03362 0.00607 0.02307 6 3S 0.47536 0.66655 0.69274 -0.02910 0.53981 7 3PX -0.12625 -0.03642 -0.27760 -0.01338 -0.21122 8 3PY -0.10815 -0.49202 -0.38426 -0.09317 -0.05624 9 3PZ 0.25768 -0.03612 0.29108 0.05110 0.12116 10 4XX -0.41553 -0.11414 0.11258 -0.12475 0.07885 11 4YY 0.21108 0.07104 0.12770 0.10148 -0.08950 12 4ZZ 0.15727 0.07727 -0.24967 0.02901 0.01616 13 4XY 0.05323 0.27129 -0.44556 -0.00424 0.08546 14 4XZ -0.12058 -0.05533 -0.01142 0.01873 0.10227 15 4YZ 0.15490 0.05512 -0.23984 0.05855 0.14131 16 2 C 1S -0.01571 0.01405 0.01851 0.00276 -0.00537 17 2S -0.21627 0.06300 0.14525 -0.06180 0.03279 18 2PX 0.04284 0.04824 -0.07078 0.02017 0.02670 19 2PY -0.14259 0.01352 -0.11645 -0.05325 0.03664 20 2PZ 0.05061 -0.02037 0.03347 0.00611 -0.02303 21 3S 0.46914 -0.66537 -0.69164 -0.03404 -0.53887 22 3PX -0.12414 0.03630 0.27756 -0.01198 0.21074 23 3PY 0.10576 -0.49236 -0.38436 0.09041 -0.05611 24 3PZ 0.25551 0.03577 -0.29150 0.04992 -0.12103 25 4XX -0.41519 0.11412 -0.11167 -0.12500 -0.07848 26 4YY 0.21163 -0.07128 -0.12822 0.10103 0.08895 27 4ZZ 0.15659 -0.07708 0.24921 0.02971 -0.01594 28 4XY -0.05416 0.27128 -0.44571 0.00264 0.08550 29 4XZ -0.11944 0.05521 0.01052 0.01885 -0.10257 30 4YZ -0.15450 0.05531 -0.24003 -0.05916 0.14160 31 3 C 1S 0.01099 -0.00778 0.02601 -0.00168 -0.01455 32 2S 0.06949 -0.03404 -0.03489 0.03530 -0.28254 33 2PX -0.03224 0.02404 0.11370 -0.00987 -0.00826 34 2PY 0.03094 -0.01680 -0.04336 0.02113 -0.03254 35 2PZ 0.02468 0.01734 -0.23439 0.03332 0.08102 36 3S -0.47241 -0.24772 -0.50675 0.00395 1.34485 37 3PX -0.16752 -0.08729 -0.12938 0.08024 0.11527 38 3PY -0.35580 0.08883 -0.11431 -0.05677 0.76001 39 3PZ -0.12601 -0.04462 -0.32696 0.02935 0.42558 40 4XX -0.35861 0.18466 -0.07593 -0.18520 -0.06675 41 4YY -0.00082 -0.20055 0.04970 0.06456 0.09965 42 4ZZ 0.35883 -0.02566 0.09889 0.11596 0.02394 43 4XY -0.03447 0.06258 -0.06187 0.04892 -0.03615 44 4XZ 0.17070 0.03331 0.19127 0.00326 -0.12699 45 4YZ -0.31467 -0.16793 -0.13691 -0.02622 0.15015 46 4 C 1S -0.00868 -0.04150 -0.04726 0.00681 0.05713 47 2S 0.15026 -0.28396 -0.30629 0.06262 0.46761 48 2PX 0.00657 0.05906 -0.00075 0.00609 -0.02125 49 2PY 0.06418 0.05816 0.10001 0.02017 -0.05176 50 2PZ -0.02339 0.02149 -0.01460 0.01981 0.03539 51 3S 0.07749 1.27938 1.59755 -0.17818 -2.56209 52 3PX -0.05783 -0.00141 0.45855 -0.07087 -0.23997 53 3PY -0.02365 0.59310 0.36531 0.02793 -0.73093 54 3PZ -0.11321 -0.47785 -0.57327 0.00489 0.79613 55 4XX 0.01767 -0.29175 -0.48954 0.04908 0.24877 56 4YY -0.19622 0.14019 0.20653 -0.01453 -0.15724 57 4ZZ 0.13173 0.14628 0.26029 -0.03549 -0.12675 58 4XY 0.12171 -0.23710 -0.11351 0.06417 -0.01329 59 4XZ 0.02023 0.15757 0.02152 0.05819 0.07738 60 4YZ -0.06775 -0.42902 0.23646 -0.02111 0.17327 61 5 C 1S -0.00867 0.04145 0.04719 0.00702 -0.05716 62 2S 0.15238 0.28353 0.30581 0.06440 -0.46784 63 2PX 0.00652 -0.05906 0.00072 0.00599 0.02134 64 2PY -0.06448 0.05828 0.10011 -0.01984 -0.05160 65 2PZ -0.02397 -0.02157 0.01452 0.01973 -0.03557 66 3S 0.07481 -1.27751 -1.59552 -0.18548 2.56319 67 3PX -0.05529 0.00122 -0.45845 -0.07239 0.24071 68 3PY 0.02391 0.59261 0.36455 -0.02610 -0.72971 69 3PZ -0.11345 0.47768 0.57288 0.00707 -0.79750 70 4XX 0.01616 0.29173 0.48925 0.05123 -0.24895 71 4YY -0.19564 -0.13966 -0.20731 -0.01535 0.15688 72 4ZZ 0.13214 -0.14680 -0.25923 -0.03681 0.12729 73 4XY -0.12105 -0.23647 -0.11269 -0.06544 -0.01342 74 4XZ 0.01899 -0.15803 -0.02251 0.05711 -0.07790 75 4YZ 0.06803 -0.42923 0.23630 0.02162 0.17313 76 6 C 1S 0.01102 0.00787 -0.02592 -0.00176 0.01460 77 2S 0.06857 0.03441 0.03493 0.03556 0.28279 78 2PX -0.03250 -0.02399 -0.11362 -0.01037 0.00821 79 2PY -0.03061 -0.01669 -0.04354 -0.02140 -0.03236 80 2PZ 0.02509 -0.01746 0.23404 0.03418 -0.08111 81 3S -0.47416 0.24480 0.50444 0.00539 -1.34663 82 3PX -0.16820 0.08714 0.12900 0.08083 -0.11580 83 3PY 0.35714 0.08988 -0.11422 0.05720 0.76107 84 3PZ -0.12696 0.04436 0.32636 0.03030 -0.42502 85 4XX -0.35840 -0.18433 0.07711 -0.18503 0.06750 86 4YY -0.00193 0.20083 -0.05010 0.06438 -0.10043 87 4ZZ 0.35968 0.02510 -0.09959 0.11573 -0.02392 88 4XY 0.03350 0.06270 -0.06104 -0.04930 -0.03596 89 4XZ 0.16966 -0.03297 -0.19114 0.00238 0.12696 90 4YZ 0.31553 -0.16755 -0.13664 0.02567 0.15013 91 7 H 1S -0.00191 -0.09845 0.10804 0.04760 0.05950 92 2S 0.05654 0.07830 0.13047 0.02642 -0.02836 93 8 H 1S -0.00188 0.09814 -0.10853 0.04723 -0.05974 94 2S 0.05584 -0.07823 -0.13049 0.02581 0.02849 95 9 H 1S 0.01582 0.13783 0.00642 -0.03291 -0.00190 96 2S -0.14240 0.00137 -0.00989 -0.02800 0.11972 97 10 H 1S -0.09128 0.14290 0.23419 -0.05629 0.04922 98 2S 0.02408 -0.04223 0.02576 0.10987 -0.01309 99 11 H 1S -0.09014 -0.14293 -0.23407 -0.05766 -0.04919 100 2S 0.02518 0.04205 -0.02621 0.11026 0.01305 101 12 H 1S 0.01594 -0.13767 -0.00591 -0.03311 0.00220 102 2S -0.14279 -0.00153 0.00979 -0.02810 -0.11984 103 13 H 1S 0.00006 0.23716 0.07385 0.01623 -0.10283 104 2S 0.08165 -0.22889 0.02553 0.04355 0.06691 105 14 H 1S -0.00039 -0.23706 -0.07375 0.01512 0.10290 106 2S 0.08190 0.22883 -0.02566 0.04383 -0.06695 107 15 C 1S 0.00003 -0.01650 -0.01348 -0.00666 -0.02631 108 2S -0.10345 -0.51788 -0.09632 -0.11547 0.34271 109 2PX -0.00905 0.02683 -0.05818 0.00200 -0.04453 110 2PY 0.04309 -0.04498 -0.04172 0.01812 -0.17485 111 2PZ 0.00117 -0.13847 -0.00774 -0.00700 0.07797 112 3S 0.09801 2.01082 0.74565 0.23906 0.76777 113 3PX -0.09750 -0.54647 -0.14356 0.09733 -0.58167 114 3PY -0.10263 -1.10564 -0.30711 0.06100 -0.76197 115 3PZ 0.12552 0.89384 0.23185 0.16064 -0.06767 116 4XX -0.05806 0.30122 0.11772 -0.30477 0.18095 117 4YY 0.04954 0.03307 0.05447 0.03307 0.26270 118 4ZZ 0.04714 -0.22464 -0.15944 0.28515 -0.53289 119 4XY -0.00006 0.04795 0.09714 0.06755 0.36026 120 4XZ -0.06344 0.00413 0.03605 -0.08627 0.03757 121 4YZ 0.04939 0.03198 0.07174 0.01565 0.22038 122 16 C 1S 0.00007 0.01651 0.01350 -0.00655 0.02631 123 2S -0.10009 0.51747 0.09664 -0.11384 -0.34258 124 2PX -0.00961 -0.02670 0.05824 0.00209 0.04466 125 2PY -0.04302 -0.04515 -0.04163 -0.01858 -0.17479 126 2PZ 0.00217 0.13836 0.00772 -0.00655 -0.07808 127 3S 0.08693 -2.01074 -0.74635 0.22945 -0.76817 128 3PX -0.09323 0.54658 0.14325 0.10051 0.58142 129 3PY 0.09540 -1.10447 -0.30671 -0.06693 -0.76158 130 3PZ 0.11934 -0.89472 -0.23276 0.15682 0.06692 131 4XX -0.05927 -0.30064 -0.11648 -0.30638 -0.18057 132 4YY 0.04990 -0.03299 -0.05463 0.03251 -0.26298 133 4ZZ 0.04737 0.22411 0.15834 0.28699 0.53275 134 4XY -0.00032 0.04794 0.09742 -0.06667 0.36033 135 4XZ -0.06245 -0.00365 -0.03549 -0.08633 -0.03718 136 4YZ -0.04956 0.03160 0.07157 -0.01531 0.21953 137 17 C 1S 0.00106 0.00001 0.00000 0.00151 0.00000 138 2S 0.12963 -0.00017 -0.00026 0.09763 0.00019 139 2PX 0.04712 -0.00009 -0.00007 0.01587 0.00009 140 2PY 0.00002 0.00276 0.01812 0.00007 0.04640 141 2PZ -0.00360 0.00012 0.00011 -0.03456 0.00001 142 3S -0.11378 -0.00011 0.00033 -0.16396 -0.00009 143 3PX -0.17369 0.00007 0.00035 -0.13206 -0.00029 144 3PY 0.00017 0.04494 0.01010 0.00004 -0.00288 145 3PZ -0.08239 0.00009 -0.00010 0.09041 -0.00036 146 4XX -0.30899 -0.00077 -0.00133 0.64522 -0.00035 147 4YY -0.06496 0.00000 0.00009 -0.03328 0.00008 148 4ZZ 0.34384 0.00083 0.00131 -0.63171 0.00023 149 4XY 0.00016 0.00522 -0.04047 0.00002 -0.03217 150 4XZ -0.04548 -0.00002 -0.00034 0.18358 -0.00018 151 4YZ -0.00023 -0.05024 -0.08334 0.00005 -0.00232 152 18 H 1S 0.02519 -0.17666 -0.05355 -0.12074 -0.21508 153 2S 0.04404 -0.36818 -0.09682 0.04120 -0.07312 154 19 H 1S -0.15045 -0.00054 -0.00084 0.36818 -0.00005 155 2S 0.13080 0.00027 0.00045 -0.21168 0.00027 156 20 H 1S 0.02624 0.17708 0.05410 -0.11967 0.21547 157 2S 0.04677 0.36805 0.09648 0.04309 0.07306 158 21 O 1S 0.00521 0.01587 0.00528 -0.00606 -0.00303 159 2S 0.07001 0.02053 0.07892 0.05147 0.21866 160 2PX -0.01954 -0.07053 -0.00656 0.05547 0.00889 161 2PY -0.01921 0.02127 -0.01177 -0.00549 -0.09146 162 2PZ 0.00104 0.00505 -0.03101 0.04127 -0.03515 163 3S -0.19968 -0.63063 -0.32010 -0.01876 -0.43764 164 3PX -0.02411 -0.01301 -0.03280 -0.22795 0.02020 165 3PY 0.07012 0.14172 0.09706 -0.04718 0.30758 166 3PZ 0.06858 0.10083 0.12078 -0.16788 0.16921 167 4XX -0.11669 0.19606 0.06192 -0.20751 0.23668 168 4YY -0.01168 -0.00062 -0.01344 -0.00434 -0.08375 169 4ZZ 0.17157 -0.11852 -0.01124 0.18663 -0.14134 170 4XY -0.11493 -0.07179 -0.04282 0.25569 0.03452 171 4XZ -0.03365 -0.09330 0.05229 -0.08034 0.10269 172 4YZ -0.14797 -0.11730 -0.11078 0.36659 -0.23373 173 22 O 1S 0.00508 -0.01590 -0.00527 -0.00613 0.00305 174 2S 0.07033 -0.02064 -0.07909 0.05100 -0.21878 175 2PX -0.01891 0.07046 0.00638 0.05575 -0.00901 176 2PY 0.01949 0.02130 -0.01182 0.00540 -0.09147 177 2PZ 0.00071 -0.00503 0.03088 0.04135 0.03504 178 3S -0.19598 0.63105 0.32023 -0.01527 0.43760 179 3PX -0.02406 0.01317 0.03359 -0.22799 -0.01979 180 3PY -0.06940 0.14191 0.09703 0.04842 0.30745 181 3PZ 0.06858 -0.10067 -0.12018 -0.16858 -0.16867 182 4XX -0.11757 -0.19581 -0.06107 -0.20864 -0.23638 183 4YY -0.01177 0.00088 0.01362 -0.00385 0.08388 184 4ZZ 0.17211 0.11789 0.01021 0.18683 0.14101 185 4XY 0.11481 -0.07144 -0.04179 -0.25599 0.03481 186 4XZ -0.03245 0.09313 -0.05209 -0.08015 -0.10237 187 4YZ 0.14774 -0.11661 -0.10932 -0.36773 -0.23343 188 23 H 1S 0.11634 0.00040 0.00075 -0.35579 0.00016 189 2S -0.12882 -0.00009 -0.00019 0.11138 -0.00024 161 162 163 164 165 V V V V V Eigenvalues -- 2.45768 2.48408 2.52547 2.54762 2.59562 1 1 C 1S 0.02382 0.02706 -0.01328 -0.01776 0.01008 2 2S 0.12865 -0.04861 -0.34411 -0.29382 0.05177 3 2PX -0.00648 -0.03679 0.05755 0.12543 0.05146 4 2PY 0.01619 0.14246 0.00637 -0.08365 -0.06703 5 2PZ 0.00058 0.01079 -0.04758 -0.07153 -0.03036 6 3S -0.81769 1.17291 0.89334 -0.62128 -0.32253 7 3PX 0.32567 -0.72858 -0.43802 0.30838 0.14115 8 3PY -0.14093 -0.18039 -0.13477 -0.21462 0.00373 9 3PZ -0.27985 0.74088 0.28323 -0.47955 -0.07402 10 4XX -0.09267 0.18345 0.11085 -0.04775 -0.02911 11 4YY 0.14277 -0.24881 -0.00198 0.13233 -0.04749 12 4ZZ -0.05306 0.12349 -0.02667 -0.04393 0.07928 13 4XY -0.05408 0.00562 0.10447 0.02761 0.07900 14 4XZ 0.33976 0.23972 -0.13118 -0.18018 0.01557 15 4YZ 0.09427 0.02182 -0.02114 0.03443 -0.02244 16 2 C 1S 0.02393 -0.02698 0.01326 0.01776 0.01005 17 2S 0.12877 0.04926 0.34401 0.29352 0.05134 18 2PX -0.00677 0.03660 -0.05759 -0.12526 0.05152 19 2PY -0.01681 0.14237 0.00618 -0.08376 0.06724 20 2PZ 0.00069 -0.01051 0.04768 0.07137 -0.03035 21 3S -0.81316 -1.17559 -0.89295 0.62144 -0.32121 22 3PX 0.32286 0.72974 0.43787 -0.30825 0.14062 23 3PY 0.14188 -0.17858 -0.13408 -0.21545 -0.00311 24 3PZ -0.27690 -0.74210 -0.28324 0.47926 -0.07377 25 4XX -0.09207 -0.18394 -0.11103 0.04779 -0.02906 26 4YY 0.14209 0.24929 0.00219 -0.13236 -0.04739 27 4ZZ -0.05279 -0.12358 0.02665 0.04401 0.07925 28 4XY 0.05307 0.00589 0.10428 0.02744 -0.07905 29 4XZ 0.34068 -0.23856 0.13120 0.18027 0.01540 30 4YZ -0.09399 0.02182 -0.02118 0.03433 0.02221 31 3 C 1S -0.05849 -0.05531 0.01960 0.03935 -0.01021 32 2S -0.13930 -1.11468 0.20133 1.14271 -0.05268 33 2PX 0.00054 0.00350 0.00063 0.02148 0.02781 34 2PY 0.08035 -0.17185 0.03694 0.23405 0.00465 35 2PZ 0.08585 0.01883 -0.11294 0.01422 -0.00909 36 3S 1.74950 3.38248 -0.75672 -2.62320 0.27834 37 3PX 0.11581 -0.16602 0.47088 -0.23075 0.07381 38 3PY 0.47394 1.74237 -0.23423 -1.64979 0.21582 39 3PZ 0.27071 0.19342 -0.29267 0.05492 -0.08833 40 4XX -0.43247 0.11371 0.04159 -0.13996 0.00560 41 4YY 0.41232 -0.06396 -0.05866 -0.00956 -0.15322 42 4ZZ -0.01093 0.13722 0.02283 -0.11045 0.16642 43 4XY 0.21676 -0.09682 -0.08597 0.06928 -0.02997 44 4XZ -0.17279 0.04052 0.08578 0.06851 -0.11166 45 4YZ 0.26375 0.00393 -0.17442 0.09114 -0.05233 46 4 C 1S 0.03122 0.03214 -0.06554 -0.01655 0.00391 47 2S 0.18395 0.11745 -0.54806 -0.06205 -0.21584 48 2PX -0.06083 0.01054 0.06035 -0.05182 0.02944 49 2PY 0.04562 -0.00668 0.10084 -0.03768 -0.02351 50 2PZ 0.08567 0.13482 0.04736 -0.13294 0.11086 51 3S -0.93724 -2.11084 2.53827 1.51501 0.01300 52 3PX -0.04564 -0.50682 -0.72489 0.93429 -0.18812 53 3PY 0.10371 -0.37176 0.79876 0.38598 0.08537 54 3PZ 0.59393 0.58030 -1.12126 -0.09792 -0.17824 55 4XX 0.17521 0.04537 -0.04980 -0.03594 0.08197 56 4YY 0.11158 -0.07262 0.27188 -0.06447 0.01273 57 4ZZ -0.29204 0.03267 -0.18714 0.09744 -0.01353 58 4XY -0.02195 -0.11235 0.33916 -0.00859 0.04150 59 4XZ 0.34612 0.08296 -0.49399 0.28378 0.00651 60 4YZ -0.11319 0.02080 -0.08255 -0.15320 -0.04790 61 5 C 1S 0.03141 -0.03204 0.06551 0.01656 0.00378 62 2S 0.18498 -0.11699 0.54779 0.06230 -0.21735 63 2PX -0.06080 -0.01071 -0.06037 0.05181 0.02961 64 2PY -0.04566 -0.00658 0.10090 -0.03788 0.02331 65 2PZ 0.08614 -0.13453 -0.04728 0.13289 0.11099 66 3S -0.94806 2.10799 -2.53697 -1.51560 0.01888 67 3PX -0.04793 0.50681 0.72419 -0.93439 -0.18921 68 3PY -0.10240 -0.37120 0.79815 0.38520 -0.08686 69 3PZ 0.59702 -0.57903 1.12162 0.09864 -0.18081 70 4XX 0.17578 -0.04467 0.04925 0.03602 0.08184 71 4YY 0.11096 0.07284 -0.27133 0.06471 0.01284 72 4ZZ -0.29197 -0.03361 0.18718 -0.09781 -0.01330 73 4XY 0.02190 -0.11230 0.33875 -0.00819 -0.04141 74 4XZ 0.34620 -0.08195 0.49445 -0.28369 0.00602 75 4YZ 0.11395 0.02125 -0.08287 -0.15315 0.04805 76 6 C 1S -0.05875 0.05515 -0.01954 -0.03937 -0.01015 77 2S -0.14383 1.11438 -0.20105 -1.14292 -0.05240 78 2PX 0.00053 -0.00336 -0.00069 -0.02159 0.02788 79 2PY -0.07980 -0.17207 0.03684 0.23404 -0.00456 80 2PZ 0.08599 -0.01871 0.11306 -0.01398 -0.00938 81 3S 1.76416 -3.37761 0.75478 2.62412 0.27613 82 3PX 0.11570 0.16570 -0.47037 0.23135 0.07454 83 3PY -0.48148 1.74145 -0.23443 -1.64987 -0.21515 84 3PZ 0.27120 -0.19023 0.29179 -0.05692 -0.08930 85 4XX -0.43185 -0.11550 -0.04166 0.14009 0.00580 86 4YY 0.41249 0.06575 0.05903 0.00923 -0.15341 87 4ZZ -0.01108 -0.13726 -0.02308 0.11066 0.16645 88 4XY -0.21687 -0.09759 -0.08586 0.06941 0.03029 89 4XZ -0.17319 -0.04124 -0.08556 -0.06856 -0.11144 90 4YZ -0.26334 0.00331 -0.17426 0.09105 0.05205 91 7 H 1S 0.21056 0.17294 -0.07861 -0.09309 -0.02224 92 2S -0.10943 0.21039 0.15234 -0.05119 -0.00969 93 8 H 1S 0.21105 -0.17218 0.07860 0.09305 -0.02225 94 2S -0.10866 -0.21082 -0.15230 0.05117 -0.00950 95 9 H 1S -0.35242 0.07240 0.10707 -0.10008 0.09099 96 2S 0.15704 0.30504 -0.03472 -0.38464 0.05870 97 10 H 1S 0.07433 0.13915 -0.53851 0.12371 -0.10076 98 2S -0.02523 -0.22305 0.05053 0.20378 0.07514 99 11 H 1S 0.07470 -0.13899 0.53839 -0.12363 -0.10131 100 2S -0.02611 0.22306 -0.05058 -0.20371 0.07503 101 12 H 1S -0.35221 -0.07384 -0.10696 0.10015 0.09117 102 2S 0.15836 -0.30439 0.03476 0.38461 0.05872 103 13 H 1S -0.12301 -0.06399 -0.35511 0.36389 0.02307 104 2S -0.05640 -0.15120 -0.21264 0.21331 0.14489 105 14 H 1S -0.12351 0.06363 0.35510 -0.36392 0.02293 106 2S -0.05684 0.15109 0.21273 -0.21337 0.14430 107 15 C 1S 0.00091 -0.04535 -0.01894 0.03860 0.03193 108 2S -0.07889 -0.86231 -0.23368 0.69441 0.06586 109 2PX -0.04696 0.07624 0.01154 -0.07887 0.18805 110 2PY 0.00238 -0.08206 -0.03966 0.02997 -0.13896 111 2PZ -0.01905 -0.15283 -0.08797 0.09532 -0.06360 112 3S 0.00588 3.33597 1.62809 -2.44777 -0.67622 113 3PX 0.06234 0.05191 -0.84779 -0.37623 0.37187 114 3PY -0.00798 -1.23925 -1.27770 0.81761 0.22606 115 3PZ -0.00226 1.38118 0.86151 -0.66185 -0.52351 116 4XX 0.04808 -0.13477 0.03197 -0.25014 -0.10016 117 4YY -0.01036 0.07610 0.06286 -0.03121 0.09929 118 4ZZ -0.01761 0.20550 -0.06023 0.18309 0.02375 119 4XY 0.00117 0.19775 0.18546 0.34234 -0.05782 120 4XZ 0.04729 0.10437 -0.10469 -0.24338 0.35645 121 4YZ 0.03023 0.25156 0.10425 0.25064 0.01603 122 16 C 1S 0.00079 0.04533 0.01896 -0.03858 0.03194 123 2S -0.08201 0.86159 0.23319 -0.69406 0.06511 124 2PX -0.04656 -0.07637 -0.01139 0.07873 0.18809 125 2PY -0.00230 -0.08237 -0.03979 0.03010 0.13898 126 2PZ -0.01952 0.15271 0.08779 -0.09521 -0.06379 127 3S 0.01576 -3.33525 -1.62805 2.44732 -0.67389 128 3PX 0.06354 -0.05150 0.84837 0.37610 0.37045 129 3PY 0.01070 -1.23777 -1.27688 0.81677 -0.22364 130 3PZ 0.00197 -1.38174 -0.86250 0.66206 -0.52197 131 4XX 0.04713 0.13493 -0.03227 0.25012 -0.09985 132 4YY -0.01037 -0.07633 -0.06269 0.03096 0.09916 133 4ZZ -0.01605 -0.20531 0.06050 -0.18286 0.02380 134 4XY -0.00144 0.19795 0.18536 0.34229 0.05715 135 4XZ 0.04751 -0.10392 0.10517 0.24346 0.35639 136 4YZ -0.03082 0.25137 0.10401 0.25081 -0.01603 137 17 C 1S 0.00490 0.00003 0.00002 -0.00001 0.08207 138 2S -0.17539 -0.00013 -0.00043 -0.00011 -0.29255 139 2PX -0.07222 -0.00008 -0.00022 -0.00003 -0.37392 140 2PY 0.00010 -0.05194 0.01247 0.06104 -0.00023 141 2PZ 0.02390 0.00006 0.00013 0.00003 0.35288 142 3S 0.08070 -0.00033 -0.00019 0.00021 -2.19253 143 3PX 0.14368 -0.00027 0.00013 0.00007 -0.93036 144 3PY 0.00033 -0.15591 0.09786 0.12596 -0.00046 145 3PZ 0.07493 -0.00001 0.00036 0.00003 0.48076 146 4XX -0.13680 -0.00030 0.00022 -0.00004 0.01484 147 4YY 0.03575 0.00015 0.00018 0.00027 0.08324 148 4ZZ 0.16609 0.00025 -0.00023 -0.00021 0.07693 149 4XY 0.00043 -0.24323 -0.10796 -0.00727 -0.00021 150 4XZ 0.00015 0.00006 0.00037 0.00004 0.61931 151 4YZ 0.00011 -0.09495 -0.24704 -0.21556 0.00032 152 18 H 1S 0.01664 -0.07386 -0.19546 -0.04992 0.02580 153 2S 0.00611 -0.35268 -0.47642 0.12034 -0.20508 154 19 H 1S -0.10818 -0.00011 0.00002 0.00001 0.12042 155 2S -0.01701 0.00003 -0.00010 -0.00002 0.08715 156 20 H 1S 0.01679 0.07413 0.19551 0.04992 0.02539 157 2S 0.00544 0.35274 0.47635 -0.12059 -0.20597 158 21 O 1S 0.00247 -0.00369 0.02147 0.00166 -0.05762 159 2S -0.05006 0.04479 -0.00238 0.12024 -0.89104 160 2PX -0.00188 0.01288 -0.08155 0.02545 0.01345 161 2PY 0.01823 0.00598 0.00359 -0.02697 0.10441 162 2PZ -0.01792 0.04421 -0.04348 -0.00887 -0.01275 163 3S 0.05287 -0.52669 -0.64986 -0.01017 2.90877 164 3PX 0.00759 -0.32703 0.05651 0.08498 0.18643 165 3PY -0.04874 0.02743 0.22615 0.11458 -1.25924 166 3PZ 0.02521 -0.08383 0.19461 -0.03221 -0.02634 167 4XX -0.01050 -0.35134 -0.01637 -0.19035 -0.27146 168 4YY 0.04999 0.08956 -0.06205 -0.12336 0.42592 169 4ZZ -0.01762 0.25448 0.19788 0.30771 -0.43116 170 4XY -0.02967 -0.04809 -0.04325 0.06021 -0.06201 171 4XZ 0.01785 -0.36110 -0.01706 0.05109 -0.25236 172 4YZ -0.07931 -0.00505 -0.17518 -0.05413 -0.03561 173 22 O 1S 0.00245 0.00370 -0.02152 -0.00165 -0.05758 174 2S -0.05019 -0.04507 0.00212 -0.12026 -0.89105 175 2PX -0.00183 -0.01290 0.08167 -0.02545 0.01334 176 2PY -0.01832 0.00597 0.00347 -0.02703 -0.10444 177 2PZ -0.01771 -0.04429 0.04357 0.00884 -0.01287 178 3S 0.05200 0.52734 0.65094 0.01015 2.90751 179 3PX 0.00642 0.32711 -0.05688 -0.08491 0.18620 180 3PY 0.04907 0.02774 0.22705 0.11465 1.25892 181 3PZ 0.02466 0.08404 -0.19498 0.03232 -0.02541 182 4XX -0.01221 0.35124 0.01599 0.19026 -0.27148 183 4YY 0.05032 -0.08925 0.06270 0.12369 0.42573 184 4ZZ -0.01635 -0.25463 -0.19841 -0.30794 -0.43071 185 4XY 0.02976 -0.04799 -0.04339 0.06032 0.06206 186 4XZ 0.01643 0.36111 0.01662 -0.05088 -0.25252 187 4YZ 0.07901 -0.00452 -0.17521 -0.05386 0.03636 188 23 H 1S 0.08115 0.00012 -0.00012 0.00001 -0.06764 189 2S 0.04596 -0.00011 0.00020 0.00000 0.04231 166 167 168 169 170 V V V V V Eigenvalues -- 2.62921 2.67329 2.69128 2.69856 2.70415 1 1 C 1S 0.03781 0.08041 0.02048 -0.02244 -0.05441 2 2S -0.03616 0.33264 0.07747 0.08599 -0.06506 3 2PX 0.27045 0.07785 0.03002 -0.15253 -0.01646 4 2PY -0.27443 0.19326 -0.07188 0.02774 -0.26777 5 2PZ -0.20484 -0.03989 -0.04066 0.14942 0.02769 6 3S -1.02020 -4.59419 -1.08381 0.90227 2.20716 7 3PX 0.45771 1.32163 0.47142 -0.32386 -0.50662 8 3PY -0.04681 1.56117 -0.03361 0.38945 -0.85746 9 3PZ -0.41375 -1.29807 -0.69356 0.27520 0.36550 10 4XX -0.08541 0.09909 0.14160 0.13348 -0.37122 11 4YY -0.08683 -0.45511 0.11831 -0.20900 0.51158 12 4ZZ 0.15921 0.29896 -0.21000 0.18088 -0.14940 13 4XY 0.32403 -0.14142 0.08259 -0.09013 0.12853 14 4XZ 0.25208 0.37235 0.24249 -0.38852 -0.10898 15 4YZ -0.24621 0.30674 -0.25969 0.12188 0.28657 16 2 C 1S 0.03776 -0.08041 -0.02046 -0.02264 0.05436 17 2S -0.03622 -0.33266 -0.07747 0.08569 0.06527 18 2PX 0.27028 -0.07796 -0.02983 -0.15262 0.01625 19 2PY 0.27506 0.19317 -0.07187 -0.02726 -0.26768 20 2PZ -0.20449 0.04013 0.04041 0.14956 -0.02769 21 3S -1.01876 4.59431 1.08298 0.91110 -2.20470 22 3PX 0.45738 -1.32240 -0.47101 -0.32585 0.50618 23 3PY 0.04833 1.55878 -0.03451 -0.38694 -0.85790 24 3PZ -0.41359 1.30023 0.69326 0.27692 -0.36599 25 4XX -0.08527 -0.09900 -0.14183 0.13202 0.37153 26 4YY -0.08731 0.45428 -0.11752 -0.20714 -0.51278 27 4ZZ 0.15950 -0.29822 0.20929 0.18043 0.15062 28 4XY -0.32424 -0.14128 0.08276 0.09051 0.12906 29 4XZ 0.25143 -0.37271 -0.24186 -0.38891 0.10791 30 4YZ 0.24597 0.30768 -0.26017 -0.12370 0.28540 31 3 C 1S -0.05644 0.04418 0.02699 -0.00352 0.01310 32 2S 0.03479 0.56483 0.10322 -0.04808 -0.23170 33 2PX 0.18094 -0.08564 -0.10028 -0.17902 0.13128 34 2PY 0.14642 0.04939 -0.05386 -0.05661 -0.07789 35 2PZ -0.10866 0.08229 0.09837 0.25082 -0.13720 36 3S 1.46534 -2.96927 -1.32509 -0.12903 0.67402 37 3PX 0.35822 -0.41337 -0.38568 -0.59224 0.13488 38 3PY 0.69195 -1.64900 -0.63912 -0.01551 0.56631 39 3PZ -0.10434 0.15803 -0.15721 0.84655 -0.21750 40 4XX 0.03993 0.15200 -0.15513 -0.20862 0.34419 41 4YY -0.38818 -0.14053 -0.08048 -0.24123 0.10033 42 4ZZ 0.27752 -0.07366 0.15944 0.39439 -0.34897 43 4XY 0.19232 -0.15523 -0.13607 -0.42466 0.03972 44 4XZ -0.64480 0.16886 0.11363 0.03167 -0.02869 45 4YZ -0.18073 0.14389 -0.15898 0.50536 -0.02101 46 4 C 1S 0.02309 -0.03647 0.03982 0.03991 0.00042 47 2S 0.02270 0.06163 -0.00690 -0.05541 0.23702 48 2PX -0.04882 0.02100 -0.00815 -0.06283 0.00557 49 2PY 0.11810 0.07539 -0.20458 0.08070 -0.04939 50 2PZ 0.11323 -0.10339 -0.03786 0.18810 -0.07846 51 3S -0.44602 1.56458 -0.43076 -0.77423 -0.81659 52 3PX 0.02455 0.18798 0.30824 -0.07375 0.19759 53 3PY -0.05919 0.57171 -0.54253 0.19833 -0.61440 54 3PZ 0.32386 -0.29541 -0.24897 0.43727 0.07409 55 4XX 0.20416 -0.21188 0.32909 0.21772 -0.09960 56 4YY -0.04335 0.24992 -0.60118 0.12778 -0.10941 57 4ZZ -0.10873 -0.15420 0.37267 -0.28900 0.11410 58 4XY -0.00172 -0.02451 0.09317 0.07639 -0.14287 59 4XZ -0.01386 0.01738 -0.05279 0.15113 -0.20721 60 4YZ -0.19619 0.02040 -0.13561 -0.24594 0.38002 61 5 C 1S 0.02314 0.03646 -0.03985 0.03989 -0.00027 62 2S 0.02339 -0.06163 0.00689 -0.05463 -0.23716 63 2PX -0.04886 -0.02106 0.00835 -0.06277 -0.00575 64 2PY -0.11818 0.07525 -0.20456 -0.08098 -0.04979 65 2PZ 0.11296 0.10346 0.03749 0.18785 0.07908 66 3S -0.44842 -1.56451 0.43131 -0.77734 0.81359 67 3PX 0.02550 -0.18828 -0.30786 -0.07354 -0.19745 68 3PY 0.05973 0.57121 -0.54289 -0.19729 -0.61516 69 3PZ 0.32494 0.29601 0.24794 0.43769 -0.07327 70 4XX 0.20417 0.21188 -0.32936 0.21728 0.10058 71 4YY -0.04395 -0.25002 0.60147 0.12731 0.10886 72 4ZZ -0.10825 0.15429 -0.37270 -0.28842 -0.11431 73 4XY 0.00199 -0.02409 0.09239 -0.07600 -0.14340 74 4XZ -0.01384 -0.01750 0.05287 0.15033 0.20725 75 4YZ 0.19602 0.01980 -0.13445 0.24539 0.38134 76 6 C 1S -0.05644 -0.04417 -0.02698 -0.00352 -0.01314 77 2S 0.03492 -0.56495 -0.10319 -0.04916 0.23167 78 2PX 0.18113 0.08564 0.10047 -0.17855 -0.13169 79 2PY -0.14620 0.04955 -0.05371 0.05643 -0.07806 80 2PZ -0.10882 -0.08228 -0.09868 0.25033 0.13780 81 3S 1.46590 2.96936 1.32528 -0.12469 -0.67376 82 3PX 0.35848 0.41417 0.38661 -0.59141 -0.13687 83 3PY -0.69183 -1.64849 -0.63932 0.01100 0.56570 84 3PZ -0.10507 -0.16010 0.15589 0.84621 0.22110 85 4XX 0.04024 -0.15162 0.15554 -0.20791 -0.34493 86 4YY -0.38869 0.14001 0.08079 -0.23931 -0.10114 87 4ZZ 0.27766 0.07386 -0.16010 0.39218 0.35030 88 4XY -0.19139 -0.15520 -0.13625 0.42437 0.04075 89 4XZ -0.64530 -0.16913 -0.11378 0.03221 0.02833 90 4YZ 0.17921 0.14392 -0.15829 -0.50631 -0.02321 91 7 H 1S -0.09873 0.19301 -0.03171 -0.12351 0.02656 92 2S -0.09395 -0.59578 -0.13726 0.10383 0.15620 93 8 H 1S -0.09872 -0.19302 0.03178 -0.12341 -0.02699 94 2S -0.09386 0.59579 0.13715 0.10459 -0.15591 95 9 H 1S 0.20480 0.02964 0.04093 0.13532 -0.01379 96 2S 0.05617 -0.29579 -0.22384 -0.06192 0.14290 97 10 H 1S -0.02406 0.00437 -0.10102 -0.03607 0.12575 98 2S 0.02437 0.03357 0.16062 -0.04678 0.01102 99 11 H 1S -0.02371 -0.00436 0.10102 -0.03561 -0.12591 100 2S 0.02456 -0.03351 -0.16054 -0.04694 -0.01103 101 12 H 1S 0.20470 -0.02961 -0.04092 0.13529 0.01428 102 2S 0.05620 0.29566 0.22390 -0.06110 -0.14307 103 13 H 1S -0.05816 0.01945 0.08618 -0.02831 -0.11719 104 2S -0.06577 0.02550 -0.00591 -0.02862 0.14762 105 14 H 1S -0.05805 -0.01944 -0.08614 -0.02877 0.11712 106 2S -0.06533 -0.02552 0.00595 -0.02822 -0.14770 107 15 C 1S -0.00650 0.02316 0.03303 0.00821 0.03895 108 2S -0.09342 0.14476 0.07910 -0.04397 0.03825 109 2PX -0.10750 -0.12292 -0.04312 0.05330 0.04662 110 2PY 0.01149 0.18324 0.20333 -0.02978 0.19179 111 2PZ 0.00825 0.07206 0.04018 -0.05670 -0.00741 112 3S 0.30616 -1.06783 -1.26559 -0.15649 -1.28810 113 3PX -0.04126 -0.03739 0.09435 0.05457 0.04574 114 3PY 0.07635 0.67164 0.83720 -0.06722 0.65017 115 3PZ 0.08478 -0.36088 -0.29200 -0.00838 -0.07180 116 4XX 0.04607 0.21058 0.29461 -0.00935 0.18458 117 4YY -0.02343 -0.37432 -0.43810 0.01169 -0.41857 118 4ZZ 0.01198 0.09788 0.10657 0.00820 0.22291 119 4XY 0.02964 -0.04316 -0.02372 0.08105 0.09165 120 4XZ -0.11375 -0.16437 -0.00648 0.03857 0.10102 121 4YZ -0.00213 -0.01230 0.13382 -0.05675 0.14826 122 16 C 1S -0.00643 -0.02316 -0.03303 0.00828 -0.03894 123 2S -0.09265 -0.14444 -0.07905 -0.04409 -0.03852 124 2PX -0.10751 0.12294 0.04321 0.05350 -0.04658 125 2PY -0.01171 0.18343 0.20345 0.02947 0.19178 126 2PZ 0.00843 -0.07190 -0.04003 -0.05677 0.00746 127 3S 0.30208 1.06748 1.26555 -0.15781 1.28815 128 3PX -0.04067 0.03733 -0.09431 0.05439 -0.04559 129 3PY -0.07871 0.67109 0.83669 0.06713 0.65007 130 3PZ 0.08335 0.36116 0.29245 -0.00789 0.07242 131 4XX 0.04610 -0.21055 -0.29462 -0.00893 -0.18468 132 4YY -0.02378 0.37419 0.43790 0.01079 0.41851 133 4ZZ 0.01221 -0.09795 -0.10645 0.00867 -0.22269 134 4XY -0.02941 -0.04342 -0.02386 -0.08120 0.09155 135 4XZ -0.11379 0.16438 0.00661 0.03884 -0.10086 136 4YZ 0.00199 -0.01180 0.13440 0.05647 0.14894 137 17 C 1S -0.01649 0.00000 0.00001 -0.00567 -0.00001 138 2S -0.03440 -0.00011 0.00004 -0.02934 0.00002 139 2PX 0.05107 -0.00009 -0.00005 0.01267 0.00002 140 2PY -0.00002 0.28079 0.22941 -0.00006 0.08175 141 2PZ -0.06761 0.00012 0.00011 -0.03307 0.00000 142 3S 0.55946 -0.00002 -0.00039 0.18083 0.00011 143 3PX 0.28503 0.00004 -0.00029 0.20426 0.00002 144 3PY 0.00004 0.38981 0.32594 -0.00006 0.15317 145 3PZ -0.11460 0.00021 0.00012 -0.00566 0.00004 146 4XX 0.02383 -0.00001 -0.00008 0.06748 -0.00007 147 4YY -0.05745 0.00022 0.00025 -0.13672 0.00013 148 4ZZ 0.02728 -0.00018 -0.00016 0.09622 -0.00003 149 4XY -0.00002 0.33603 0.27182 0.00001 0.10760 150 4XZ -0.15409 0.00019 0.00019 -0.10097 0.00000 151 4YZ -0.00005 -0.27353 -0.22790 0.00000 -0.12002 152 18 H 1S -0.06037 0.02843 -0.09001 -0.01199 -0.13234 153 2S -0.00964 0.18175 0.23636 0.07809 0.10767 154 19 H 1S -0.04641 -0.00001 0.00008 -0.06885 -0.00003 155 2S -0.04106 -0.00003 0.00003 0.00521 0.00000 156 20 H 1S -0.06029 -0.02845 0.08993 -0.01242 0.13223 157 2S -0.00896 -0.18184 -0.23653 0.07790 -0.10752 158 21 O 1S 0.01664 0.03029 0.02186 -0.00960 0.00115 159 2S 0.19317 0.24006 0.12885 0.02078 0.01828 160 2PX -0.00727 -0.02364 -0.03110 0.01269 -0.01049 161 2PY -0.02047 -0.00371 0.00253 -0.01712 0.00918 162 2PZ -0.01247 0.00237 0.01010 0.00310 0.02240 163 3S -0.71303 -0.70135 -0.39713 0.03781 0.00169 164 3PX -0.07893 0.13587 0.18167 0.05244 0.13085 165 3PY 0.27114 0.33378 0.20855 0.06886 0.02756 166 3PZ 0.06862 -0.02809 -0.07137 -0.09578 -0.14464 167 4XX 0.06449 0.12504 0.11632 0.08137 0.00562 168 4YY -0.07911 -0.15924 -0.12465 -0.17694 -0.09097 169 4ZZ 0.10128 0.14367 0.07764 0.04084 0.05822 170 4XY 0.05218 -0.06567 -0.10884 -0.01718 -0.06358 171 4XZ 0.07379 0.23165 0.14933 -0.14213 -0.05364 172 4YZ -0.02020 0.05912 0.07077 0.00643 0.03568 173 22 O 1S 0.01663 -0.03030 -0.02187 -0.00960 -0.00115 174 2S 0.19318 -0.24018 -0.12919 0.02070 -0.01827 175 2PX -0.00724 0.02366 0.03109 0.01264 0.01051 176 2PY 0.02046 -0.00373 0.00251 0.01711 0.00920 177 2PZ -0.01242 -0.00238 -0.01015 0.00317 -0.02243 178 3S -0.71237 0.70169 0.39809 0.03797 -0.00172 179 3PX -0.07868 -0.13599 -0.18154 0.05276 -0.13074 180 3PY -0.27103 0.33394 0.20887 -0.06885 0.02743 181 3PZ 0.06829 0.02825 0.07160 -0.09618 0.14455 182 4XX 0.06454 -0.12503 -0.11626 0.08135 -0.00548 183 4YY -0.07921 0.15923 0.12460 -0.17710 0.09076 184 4ZZ 0.10123 -0.14368 -0.07764 0.04092 -0.05809 185 4XY -0.05214 -0.06568 -0.10871 0.01752 -0.06343 186 4XZ 0.07391 -0.23176 -0.14942 -0.14234 0.05348 187 4YZ 0.01997 0.05924 0.07085 -0.00670 0.03571 188 23 H 1S 0.01167 -0.00002 -0.00001 0.00829 0.00002 189 2S 0.01857 0.00008 -0.00003 0.07062 0.00000 171 172 173 174 175 V V V V V Eigenvalues -- 2.73702 2.75654 2.83402 2.84921 2.85994 1 1 C 1S 0.00706 -0.05738 0.00224 -0.02094 0.01161 2 2S 0.03035 -0.35926 -0.06187 -0.06724 0.11733 3 2PX 0.02838 -0.13613 0.02758 -0.06870 0.02965 4 2PY 0.00031 0.12446 -0.00891 0.01265 -0.04265 5 2PZ -0.04085 0.09910 -0.00621 0.04898 -0.03908 6 3S -0.37225 4.50773 -0.20530 2.12762 -0.55009 7 3PX 0.12157 -1.70099 0.07867 -0.82135 0.23309 8 3PY -0.14777 -0.99591 0.01817 -0.43465 -0.06528 9 3PZ -0.04971 1.68479 -0.07232 0.79558 -0.11102 10 4XX -0.03876 0.16582 -0.02337 -0.03553 -0.05375 11 4YY 0.04658 -0.16367 0.02476 0.01944 0.00310 12 4ZZ -0.04572 -0.00941 0.04295 0.02363 0.00962 13 4XY 0.01482 -0.01138 0.01540 0.02888 0.02423 14 4XZ 0.09888 -0.38108 -0.03188 -0.11684 0.07136 15 4YZ -0.01558 -0.16272 0.04440 -0.00796 -0.01773 16 2 C 1S 0.00712 0.05738 -0.00223 0.02091 0.01165 17 2S 0.03059 0.35932 0.06185 0.06713 0.11758 18 2PX 0.02845 0.13606 -0.02755 0.06860 0.02977 19 2PY -0.00032 0.12472 -0.00891 0.01268 0.04284 20 2PZ -0.04092 -0.09897 0.00619 -0.04882 -0.03916 21 3S -0.37591 -4.50778 0.20516 -2.12664 -0.55460 22 3PX 0.12271 1.70143 -0.07861 0.82117 0.23500 23 3PY 0.14673 -0.99290 0.01804 -0.43343 0.06495 24 3PZ -0.05068 -1.68636 0.07234 -0.79613 -0.11279 25 4XX -0.03859 -0.16570 0.02333 0.03556 -0.05376 26 4YY 0.04633 0.16397 -0.02484 -0.01941 0.00315 27 4ZZ -0.04566 0.00894 -0.04280 -0.02364 0.00952 28 4XY -0.01492 -0.01212 0.01538 0.02883 -0.02439 29 4XZ 0.09912 0.38122 0.03186 0.11672 0.07170 30 4YZ 0.01594 -0.16224 0.04445 -0.00796 0.01787 31 3 C 1S -0.00277 -0.09466 0.00773 -0.04363 -0.01219 32 2S -0.03060 -1.13388 0.24460 -0.84411 -0.07172 33 2PX 0.03293 0.16037 -0.00547 0.04559 0.01119 34 2PY 0.00925 -0.02844 0.03842 -0.09004 0.00397 35 2PZ -0.05495 0.00097 -0.03216 -0.12166 -0.02471 36 3S 0.17222 5.54270 -0.56082 2.65913 0.51937 37 3PX 0.13030 0.23199 0.05604 0.04176 0.11243 38 3PY 0.00629 2.59852 -0.28716 1.39458 0.23560 39 3PZ -0.30016 0.38551 0.03901 -0.23357 -0.25400 40 4XX 0.06585 -0.16689 0.01089 0.22789 0.03362 41 4YY 0.06136 0.19997 -0.00845 0.07779 0.00203 42 4ZZ -0.10214 0.25646 -0.08444 -0.06343 -0.02200 43 4XY 0.10629 0.21875 0.00808 0.00125 0.06248 44 4XZ 0.01281 -0.30927 0.01194 0.00418 -0.04572 45 4YZ -0.11110 0.06972 0.00355 -0.15049 -0.06068 46 4 C 1S -0.01250 0.04815 -0.00917 -0.00099 -0.00818 47 2S -0.04386 0.38412 -0.01062 -0.13620 0.04136 48 2PX 0.02477 -0.07643 0.00395 0.02564 -0.02054 49 2PY -0.03257 0.12062 -0.00627 -0.05028 0.01389 50 2PZ -0.03450 0.21672 -0.03257 0.08401 -0.00872 51 3S 0.28792 -3.30998 0.37179 -0.73065 0.07446 52 3PX -0.03271 -0.30424 0.04432 -0.48043 0.05281 53 3PY -0.04484 -0.09560 0.08018 -0.23369 -0.08191 54 3PZ -0.15068 1.28587 -0.10401 -0.07158 0.01639 55 4XX -0.04713 -0.00126 -0.02803 0.05007 -0.02616 56 4YY -0.02829 0.33421 -0.00161 -0.16110 -0.03534 57 4ZZ 0.07303 -0.35940 0.00844 0.14094 0.00782 58 4XY -0.02144 0.02119 -0.00265 -0.08696 -0.02727 59 4XZ -0.01692 0.15214 -0.01277 -0.03140 0.02578 60 4YZ 0.05977 -0.07791 0.02332 0.06324 0.01381 61 5 C 1S -0.01255 -0.04813 0.00917 0.00099 -0.00818 62 2S -0.04455 -0.38406 0.01059 0.13583 0.04159 63 2PX 0.02483 0.07635 -0.00396 -0.02553 -0.02059 64 2PY 0.03259 0.12089 -0.00633 -0.05012 -0.01399 65 2PZ -0.03445 -0.21648 0.03255 -0.08399 -0.00889 66 3S 0.29145 3.30934 -0.37159 0.73097 0.07591 67 3PX -0.03307 0.30419 -0.04436 0.48031 0.05368 68 3PY 0.04419 -0.09393 0.08011 -0.23361 0.08187 69 3PZ -0.15182 -1.28571 0.10411 0.07096 0.01658 70 4XX -0.04712 0.00135 0.02805 -0.04991 -0.02622 71 4YY -0.02805 -0.33397 0.00154 0.16097 -0.03505 72 4ZZ 0.07293 0.35908 -0.00839 -0.14078 0.00755 73 4XY 0.02136 0.02162 -0.00265 -0.08720 0.02702 74 4XZ -0.01684 -0.15201 0.01275 0.03127 0.02588 75 4YZ -0.05967 -0.07892 0.02335 0.06374 -0.01376 76 6 C 1S -0.00272 0.09466 -0.00773 0.04367 -0.01209 77 2S -0.02983 1.13394 -0.24457 0.84425 -0.07000 78 2PX 0.03273 -0.16035 0.00544 -0.04547 0.01100 79 2PY -0.00919 -0.02857 0.03838 -0.09015 -0.00403 80 2PZ -0.05485 -0.00100 0.03221 0.12165 -0.02440 81 3S 0.16843 -5.54237 0.56086 -2.66093 0.51328 82 3PX 0.13041 -0.23338 -0.05582 -0.04244 0.11249 83 3PY -0.00406 2.59869 -0.28721 1.39460 -0.23243 84 3PZ -0.30042 -0.38178 -0.03953 0.23570 -0.25380 85 4XX 0.06575 0.16648 -0.01091 -0.22818 0.03321 86 4YY 0.06085 -0.19978 0.00839 -0.07734 0.00168 87 4ZZ -0.10171 -0.25620 0.08448 0.06327 -0.02171 88 4XY -0.10618 0.21861 0.00808 0.00138 -0.06232 89 4XZ 0.01279 0.30930 -0.01196 -0.00401 -0.04579 90 4YZ 0.11135 0.06987 0.00346 -0.15079 0.06031 91 7 H 1S 0.05515 -0.11369 -0.01004 -0.00786 0.03105 92 2S -0.00644 0.59130 -0.01255 0.27262 -0.03225 93 8 H 1S 0.05515 0.11367 0.01003 0.00777 0.03105 94 2S -0.00687 -0.59135 0.01255 -0.27265 -0.03282 95 9 H 1S -0.05952 -0.12712 0.00995 -0.01848 -0.00863 96 2S 0.02807 0.59889 -0.07941 0.25636 0.06778 97 10 H 1S 0.00470 0.17638 -0.01473 -0.02018 0.02028 98 2S -0.03955 0.07159 0.02122 -0.11126 0.00071 99 11 H 1S 0.00440 -0.17641 0.01472 0.02006 0.02025 100 2S -0.03967 -0.07156 -0.02129 0.11126 0.00078 101 12 H 1S -0.05939 0.12704 -0.00991 0.01851 -0.00850 102 2S 0.02774 -0.59883 0.07942 -0.25630 0.06729 103 13 H 1S -0.00170 -0.12351 0.00680 -0.05941 -0.03009 104 2S 0.03839 -0.01682 0.02098 -0.19947 -0.03079 105 14 H 1S -0.00160 0.12353 -0.00682 0.05945 -0.02996 106 2S 0.03815 0.01685 -0.02101 0.19965 -0.03033 107 15 C 1S 0.02909 -0.00670 -0.00771 -0.12084 0.03882 108 2S -0.03909 -0.15685 0.11714 -0.97268 -0.16854 109 2PX 0.23063 0.02937 0.07807 -0.20844 0.32193 110 2PY -0.16198 0.18536 -0.22746 -0.25178 -0.09898 111 2PZ -0.13734 0.05236 -0.05191 -0.04563 -0.23227 112 3S -0.65962 0.62720 0.10112 6.64048 -1.09285 113 3PX 0.17338 -0.06116 -0.02383 -0.68711 0.41764 114 3PY -0.17336 0.27624 -0.20801 -2.67643 -0.35699 115 3PZ -0.21372 0.56458 -0.14176 2.30606 -0.37575 116 4XX -0.00452 0.24310 -0.19719 -0.15537 -0.21510 117 4YY -0.04877 -0.45542 0.45697 0.52113 0.21585 118 4ZZ 0.07723 0.15521 -0.25864 -0.13902 -0.04290 119 4XY 0.21430 0.00965 -0.45023 0.04898 0.16204 120 4XZ 0.19446 0.08165 0.08807 -0.31649 0.40647 121 4YZ -0.17041 0.12517 0.54982 -0.35497 -0.12914 122 16 C 1S 0.02910 0.00668 0.00773 0.12075 0.03906 123 2S -0.03912 0.15653 -0.11723 0.97269 -0.16661 124 2PX 0.23066 -0.02946 -0.07791 0.20775 0.32238 125 2PY 0.16229 0.18525 -0.22745 -0.25203 0.09881 126 2PZ -0.13735 -0.05214 0.05159 0.04586 -0.23224 127 3S -0.66001 -0.62653 -0.10157 -6.63756 -1.10618 128 3PX 0.17322 0.06095 0.02407 0.68650 0.41869 129 3PY 0.17378 0.27696 -0.20801 -2.67508 0.35218 130 3PZ -0.21404 -0.56396 0.14145 -2.30731 -0.38029 131 4XX -0.00431 -0.24305 0.19718 0.15597 -0.21461 132 4YY -0.04874 0.45532 -0.45781 -0.52102 0.21467 133 4ZZ 0.07706 -0.15501 0.25949 0.13851 -0.04269 134 4XY -0.21402 0.00975 -0.45024 0.04921 -0.16226 135 4XZ 0.19434 -0.08175 -0.08845 0.31584 0.40707 136 4YZ 0.17049 0.12578 0.54922 -0.35599 0.12856 137 17 C 1S 0.05019 0.00000 -0.00001 0.00009 -0.08410 138 2S -0.04155 0.00028 0.00001 -0.00010 0.16552 139 2PX -0.15216 0.00002 -0.00001 -0.00032 0.28466 140 2PY -0.00004 0.31248 0.32902 0.53483 0.00061 141 2PZ 0.14376 0.00010 0.00005 0.00044 -0.25320 142 3S -1.27337 -0.00034 0.00033 -0.00202 2.03620 143 3PX -0.21057 -0.00035 0.00012 -0.00071 0.43748 144 3PY -0.00007 0.34085 0.35619 0.33072 0.00043 145 3PZ 0.09246 -0.00001 0.00005 0.00028 -0.31506 146 4XX 0.42434 -0.00017 -0.00003 0.00009 -0.26701 147 4YY -0.74790 0.00029 0.00015 -0.00009 0.46981 148 4ZZ 0.40028 -0.00022 -0.00012 0.00008 -0.28482 149 4XY 0.00027 0.34092 0.21031 0.47257 0.00036 150 4XZ -0.01543 0.00016 0.00003 0.00043 -0.18925 151 4YZ -0.00045 -0.25462 -0.25322 -0.34886 -0.00003 152 18 H 1S 0.00384 -0.10508 -0.29928 0.24577 0.03620 153 2S 0.05349 0.08980 0.13537 -0.84933 0.04318 154 19 H 1S -0.06428 0.00007 -0.00004 0.00008 -0.04321 155 2S 0.23635 0.00015 0.00001 0.00020 -0.14861 156 20 H 1S 0.00378 0.10506 0.29919 -0.24564 0.03554 157 2S 0.05351 -0.08971 -0.13530 0.84906 0.04493 158 21 O 1S -0.05219 0.01497 0.03215 0.02765 -0.00567 159 2S -0.46871 0.35542 0.05535 0.86420 -0.06388 160 2PX 0.00110 -0.00226 -0.03822 0.04650 -0.06096 161 2PY -0.05349 0.00388 0.02755 -0.04401 -0.05839 162 2PZ -0.00240 0.02426 0.02733 -0.00996 0.04417 163 3S 1.72113 -1.11530 -0.43576 -2.95648 0.22670 164 3PX 0.16169 -0.06213 0.21014 -0.62070 1.11516 165 3PY -0.37154 0.34684 0.08776 0.98568 0.37600 166 3PZ -0.06119 -0.09126 -0.14226 0.13999 -0.84224 167 4XX 0.21314 0.04151 -0.04599 -0.03841 0.28965 168 4YY -0.39470 -0.15503 0.15014 -0.24878 -0.33623 169 4ZZ -0.05612 0.08954 0.08064 0.26188 0.08007 170 4XY 0.19390 -0.12634 -0.41857 -0.03681 -0.63609 171 4XZ -0.58535 0.08074 0.19632 0.16394 -0.25373 172 4YZ -0.18178 0.11966 0.27008 0.14530 0.48876 173 22 O 1S -0.05218 -0.01495 -0.03217 -0.02763 -0.00571 174 2S -0.46901 -0.35534 -0.05533 -0.86396 -0.06562 175 2PX 0.00103 0.00223 0.03822 -0.04636 -0.06109 176 2PY 0.05346 0.00392 0.02761 -0.04414 0.05826 177 2PZ -0.00239 -0.02427 -0.02731 0.00987 0.04423 178 3S 1.72169 1.11495 0.43592 2.95571 0.23258 179 3PX 0.16185 0.06190 -0.20984 0.61803 1.11663 180 3PY 0.37186 0.34663 0.08742 0.98660 -0.37315 181 3PZ -0.06095 0.09168 0.14198 -0.13773 -0.84296 182 4XX 0.21333 -0.04146 0.04623 0.03770 0.28933 183 4YY -0.39484 0.15486 -0.15100 0.24938 -0.33482 184 4ZZ -0.05599 -0.08932 -0.08015 -0.26179 0.07910 185 4XY -0.19313 -0.12638 -0.41822 -0.03811 0.63656 186 4XZ -0.58551 -0.08062 -0.19698 -0.16346 -0.25354 187 4YZ 0.18131 0.11981 0.26989 0.14652 -0.48899 188 23 H 1S -0.08438 0.00001 -0.00001 -0.00002 -0.00552 189 2S 0.17883 -0.00012 0.00003 -0.00001 -0.13112 176 177 178 179 180 V V V V V Eigenvalues -- 2.94539 3.11854 3.14239 4.01456 4.14537 1 1 C 1S -0.00085 0.00067 0.06054 -0.01625 0.00280 2 2S 0.02335 -0.20226 0.01470 0.23546 -0.43671 3 2PX -0.17148 0.00289 0.08727 0.02896 -0.03969 4 2PY 0.40603 0.02189 0.08228 -0.03412 -0.02043 5 2PZ 0.15486 0.02009 -0.05239 -0.03515 0.04032 6 3S -0.27573 1.00200 -2.83966 -0.39767 2.10512 7 3PX -0.62773 -0.42698 0.94531 0.18684 -0.85733 8 3PY 1.48682 -0.16109 0.77556 -0.05005 -0.65856 9 3PZ 0.40013 0.21231 -0.96005 -0.09652 0.67092 10 4XX 0.36798 0.06788 0.13289 -0.13324 0.16183 11 4YY -0.65118 -0.10230 -0.38372 -0.08746 0.21097 12 4ZZ 0.24753 0.11787 0.31678 -0.09128 0.09574 13 4XY -0.28242 0.20260 0.53101 0.01350 -0.03067 14 4XZ -0.38307 -0.05063 0.04248 0.04466 -0.07953 15 4YZ 0.30869 -0.13855 -0.42415 -0.00519 0.03904 16 2 C 1S 0.00085 -0.00067 -0.06054 -0.01626 -0.00137 17 2S -0.02343 0.20228 -0.01469 0.23503 0.42678 18 2PX 0.17124 -0.00292 -0.08732 0.02889 0.03969 19 2PY 0.40630 0.02190 0.08212 0.03419 -0.02069 20 2PZ -0.15437 -0.02002 0.05252 -0.03508 -0.04053 21 3S 0.27600 -1.00183 2.83975 -0.39530 -2.10702 22 3PX 0.62678 0.42702 -0.94567 0.18572 0.85717 23 3PY 1.48765 -0.16068 0.77381 0.05043 -0.65732 24 3PZ -0.39816 -0.21269 0.96124 -0.09555 -0.67137 25 4XX -0.36764 -0.06808 -0.13341 -0.13306 -0.15609 26 4YY 0.65023 0.10281 0.38519 -0.08737 -0.20582 27 4ZZ -0.24693 -0.11821 -0.31772 -0.09117 -0.09009 28 4XY -0.28351 0.20242 0.53075 -0.01356 -0.03082 29 4XZ 0.38252 0.05099 -0.04160 0.04454 0.07948 30 4YZ 0.31026 -0.13820 -0.42319 0.00519 0.03902 31 3 C 1S 0.00175 -0.01120 0.06202 0.00819 0.00082 32 2S 0.31234 -0.48337 0.29670 -0.24806 -0.62948 33 2PX 0.21750 -0.03701 -0.17083 -0.00096 0.03596 34 2PY 0.14400 -0.06943 -0.02716 -0.01247 -0.00722 35 2PZ -0.23478 -0.03059 0.11801 -0.00968 -0.02527 36 3S 0.03099 1.12417 -2.67222 0.49234 2.00401 37 3PX 0.88936 -0.05008 -0.18019 0.10281 -0.00013 38 3PY -0.19564 0.62484 -1.30779 0.30724 1.20496 39 3PZ -1.12384 -0.15909 -0.18789 -0.15900 0.06117 40 4XX 0.13962 0.10689 -0.13723 0.10930 0.22873 41 4YY 0.01724 0.18384 0.42912 0.07573 0.15812 42 4ZZ -0.16331 -0.10080 -0.33712 0.09007 0.20404 43 4XY 0.39727 0.00212 0.03297 0.02239 0.00554 44 4XZ -0.18598 0.14197 0.43532 -0.01657 -0.09914 45 4YZ -0.45255 -0.03958 0.00543 -0.04389 -0.00510 46 4 C 1S -0.00060 -0.01404 -0.03734 0.02977 -0.02135 47 2S 0.04375 -0.14525 0.04852 -0.22039 0.42480 48 2PX 0.03691 0.02657 0.02327 0.00302 -0.06489 49 2PY -0.13508 -0.01311 -0.06183 -0.01675 0.00257 50 2PZ -0.13582 0.03220 -0.16980 0.00477 0.02977 51 3S 0.38525 0.09571 1.47502 -0.08482 -1.11179 52 3PX 0.10957 -0.34202 0.28715 -0.10371 0.04199 53 3PY -0.70258 0.02173 0.09974 -0.00312 -0.36769 54 3PZ -0.60842 -0.13245 -0.37258 0.05167 0.66544 55 4XX 0.02123 -0.02885 -0.20358 0.14133 -0.11584 56 4YY -0.36814 0.00838 -0.00178 0.11675 -0.21600 57 4ZZ 0.35097 0.04558 0.07800 0.09729 -0.21005 58 4XY -0.03128 -0.05181 -0.05029 -0.01100 -0.00123 59 4XZ -0.12131 0.01062 0.00884 0.02896 0.07424 60 4YZ 0.08991 0.10463 0.29912 -0.00508 -0.00882 61 5 C 1S 0.00061 0.01403 0.03733 0.02979 0.02264 62 2S -0.04363 0.14517 -0.04836 -0.22105 -0.43268 63 2PX -0.03683 -0.02656 -0.02325 0.00305 0.06480 64 2PY -0.13529 -0.01306 -0.06206 0.01671 0.00281 65 2PZ 0.13563 -0.03219 0.16967 0.00487 -0.02957 66 3S -0.38545 -0.09562 -1.47513 -0.08432 1.10713 67 3PX -0.10903 0.34192 -0.28711 -0.10438 -0.04162 68 3PY -0.70342 0.02177 0.09911 0.00278 -0.36764 69 3PZ 0.60767 0.13236 0.37281 0.05123 -0.66632 70 4XX -0.02120 0.02890 0.20360 0.14150 0.12094 71 4YY 0.36790 -0.00863 0.00106 0.11707 0.22042 72 4ZZ -0.35078 -0.04534 -0.07739 0.09748 0.21490 73 4XY -0.03175 -0.05173 -0.05011 0.01104 -0.00121 74 4XZ 0.12120 -0.01071 -0.00910 0.02903 -0.07408 75 4YZ 0.09099 0.10470 0.29918 0.00514 -0.00861 76 6 C 1S -0.00174 0.01122 -0.06203 0.00819 0.00026 77 2S -0.31231 0.48343 -0.29680 -0.24847 0.62266 78 2PX -0.21761 0.03713 0.17081 -0.00099 -0.03626 79 2PY 0.14356 -0.06943 -0.02690 0.01254 -0.00699 80 2PZ 0.23491 0.03053 -0.11804 -0.00976 0.02517 81 3S -0.03103 -1.12488 2.67250 0.49399 -2.00661 82 3PX -0.88957 0.04998 0.18068 0.10377 -0.00105 83 3PY -0.19749 0.62456 -1.30786 -0.30817 1.20477 84 3PZ 1.12368 0.16005 0.18629 -0.15988 -0.05868 85 4XX -0.14005 -0.10697 0.13737 0.10949 -0.22490 86 4YY -0.01585 -0.18365 -0.42911 0.07569 -0.15368 87 4ZZ 0.16236 0.10072 0.33697 0.09027 -0.20056 88 4XY 0.39701 0.00238 0.03386 -0.02241 0.00558 89 4XZ 0.18675 -0.14201 -0.43520 -0.01665 0.09948 90 4YZ -0.45268 -0.04008 0.00401 0.04397 -0.00493 91 7 H 1S 0.00045 -0.12276 -0.29138 0.03385 0.00891 92 2S -0.04311 0.12818 -0.19095 -0.04203 0.29148 93 8 H 1S -0.00046 0.12273 0.29140 0.03384 -0.00960 94 2S 0.04314 -0.12826 0.19099 -0.04173 -0.29022 95 9 H 1S -0.02707 -0.07307 -0.20906 -0.00618 0.01100 96 2S -0.02925 0.19033 -0.15949 0.12574 0.31653 97 10 H 1S -0.02582 -0.01699 0.03993 -0.00051 0.13824 98 2S 0.02438 -0.13223 -0.05338 -0.07332 -0.18703 99 11 H 1S 0.02585 0.01698 -0.03989 -0.00058 -0.13867 100 2S -0.02437 0.13226 0.05338 -0.07336 0.18850 101 12 H 1S 0.02707 0.07308 0.20903 -0.00607 -0.01165 102 2S 0.02920 -0.19019 0.15940 0.12610 -0.31528 103 13 H 1S 0.00578 -0.03411 0.03544 -0.01963 0.01107 104 2S 0.00711 -0.13267 0.10855 0.05749 0.16641 105 14 H 1S -0.00577 0.03409 -0.03545 -0.01965 -0.01156 106 2S -0.00714 0.13273 -0.10861 0.05717 -0.16494 107 15 C 1S 0.02477 -0.06935 0.04062 -0.02845 0.08543 108 2S 0.31527 -0.38770 0.23916 0.40647 -0.97582 109 2PX 0.04759 -0.38475 0.11618 0.06560 -0.15641 110 2PY 0.04589 0.20980 -0.05787 -0.06386 -0.10466 111 2PZ 0.02182 0.15899 -0.05137 -0.00419 0.06627 112 3S -1.69470 3.66724 -2.26038 -0.95746 2.91714 113 3PX 0.22852 -1.03353 0.53595 0.35951 -1.15714 114 3PY 0.69980 -0.64409 0.77238 -0.09260 -0.62806 115 3PZ -0.66328 1.80911 -1.03361 -0.41208 1.55213 116 4XX 0.01627 0.31813 -0.08932 -0.12946 0.47975 117 4YY -0.10592 -0.23486 0.02844 -0.14099 0.58811 118 4ZZ -0.02114 0.02370 0.00397 -0.12531 0.44567 119 4XY 0.02152 -0.39779 0.13008 -0.07720 0.01364 120 4XZ 0.06274 -0.47590 0.17039 0.06818 -0.13023 121 4YZ 0.01781 0.29575 -0.11424 0.05903 -0.03212 122 16 C 1S -0.02478 0.06932 -0.04061 -0.02837 -0.08395 123 2S -0.31516 0.38733 -0.23893 0.40514 0.96640 124 2PX -0.04768 0.38462 -0.11614 0.06542 0.15619 125 2PY 0.04590 0.20995 -0.05789 0.06399 -0.10504 126 2PZ -0.02170 -0.15893 0.05138 -0.00412 -0.06609 127 3S 1.69509 -3.66642 2.26010 -0.95340 -2.92165 128 3PX -0.22867 1.03343 -0.53598 0.35771 1.15783 129 3PY 0.69887 -0.64250 0.77132 0.09449 -0.62621 130 3PZ 0.66387 -1.80942 1.03407 -0.40999 -1.55322 131 4XX -0.01629 -0.31777 0.08916 -0.12890 -0.47350 132 4YY 0.10587 0.23434 -0.02829 -0.14014 -0.58272 133 4ZZ 0.02119 -0.02344 -0.00410 -0.12486 -0.43989 134 4XY 0.02160 -0.39824 0.13021 0.07718 0.01381 135 4XZ -0.06286 0.47552 -0.17027 0.06804 0.13024 136 4YZ 0.01787 0.29606 -0.11429 -0.05906 -0.03228 137 17 C 1S 0.00000 -0.00001 0.00000 -0.13442 -0.00045 138 2S -0.00009 0.00003 -0.00011 1.13649 0.00245 139 2PX -0.00002 0.00007 -0.00002 -0.15862 -0.00009 140 2PY -0.11219 -0.27233 0.03997 -0.00008 0.08165 141 2PZ -0.00003 -0.00010 -0.00001 0.12010 0.00017 142 3S -0.00004 0.00012 0.00025 -1.95733 0.00158 143 3PX 0.00011 0.00011 0.00016 -0.63052 -0.00039 144 3PY -0.05798 -0.73740 0.22822 -0.00045 0.33592 145 3PZ 0.00010 -0.00028 0.00016 0.54713 -0.00007 146 4XX 0.00004 0.00008 -0.00001 -0.65722 -0.00168 147 4YY -0.00006 -0.00024 0.00009 -0.48628 -0.00179 148 4ZZ 0.00005 0.00013 -0.00002 -0.63968 -0.00166 149 4XY -0.08102 -0.33274 0.07090 -0.00001 -0.04801 150 4XZ -0.00002 -0.00016 0.00001 0.04876 -0.00012 151 4YZ 0.05561 0.26738 -0.06475 0.00003 0.09003 152 18 H 1S -0.01654 -0.13461 0.08510 0.10885 0.08308 153 2S 0.21013 -0.32312 0.26876 -0.06680 -0.47084 154 19 H 1S -0.00002 0.00001 -0.00005 0.23589 0.00027 155 2S -0.00006 -0.00003 -0.00010 -0.03421 -0.00060 156 20 H 1S 0.01643 0.13463 -0.08512 0.10883 -0.08366 157 2S -0.21025 0.32301 -0.26882 -0.06759 0.47212 158 21 O 1S -0.00806 -0.00068 0.00885 -0.38707 0.39405 159 2S -0.17385 0.47693 -0.25822 -0.42799 0.60910 160 2PX 0.01081 0.00849 -0.00187 -0.05452 0.08202 161 2PY 0.01739 0.03110 -0.00868 0.13435 -0.16559 162 2PZ -0.00765 -0.00311 -0.00838 0.02334 -0.00584 163 3S 0.70417 -1.70458 0.86577 4.75400 -5.28353 164 3PX 0.14351 -1.40340 0.55811 0.20762 -0.90070 165 3PY -0.24066 0.08973 -0.14477 -0.98220 0.83560 166 3PZ -0.03845 0.92561 -0.31484 -0.06834 0.43250 167 4XX 0.01709 -0.46279 0.21179 -1.22908 1.15260 168 4YY 0.02750 0.32224 -0.06253 -1.13822 1.25098 169 4ZZ -0.04525 -0.12509 0.06113 -1.31388 1.33812 170 4XY -0.01048 0.43570 -0.14809 0.05840 0.15443 171 4XZ -0.03386 0.37545 -0.11887 -0.10967 0.23655 172 4YZ -0.03379 -0.33833 0.10305 -0.07363 -0.07831 173 22 O 1S 0.00806 0.00067 -0.00885 -0.38669 -0.39437 174 2S 0.17398 -0.47667 0.25821 -0.42739 -0.60947 175 2PX -0.01079 -0.00846 0.00187 -0.05444 -0.08233 176 2PY 0.01734 0.03111 -0.00870 -0.13423 -0.16574 177 2PZ 0.00766 0.00315 0.00838 0.02322 0.00597 178 3S -0.70456 1.70408 -0.86587 4.74852 5.28752 179 3PX -0.14376 1.40300 -0.55792 0.20633 0.90053 180 3PY -0.24063 0.09059 -0.14518 0.98140 0.83679 181 3PZ 0.03847 -0.92574 0.31474 -0.06712 -0.43194 182 4XX -0.01718 0.46226 -0.21161 -1.22802 -1.15418 183 4YY -0.02735 -0.32167 0.06234 -1.13711 -1.25150 184 4ZZ 0.04515 0.12487 -0.06110 -1.31248 -1.33949 185 4XY -0.01057 0.43611 -0.14819 -0.05855 0.15403 186 4XZ 0.03395 -0.37509 0.11877 -0.10946 -0.23601 187 4YZ -0.03374 -0.33889 0.10318 0.07386 -0.07788 188 23 H 1S 0.00002 -0.00001 0.00001 0.23941 0.00012 189 2S 0.00006 -0.00004 0.00007 -0.02005 -0.00064 181 182 183 184 185 V V V V V Eigenvalues -- 4.14961 4.25176 4.27631 4.37381 4.41237 1 1 C 1S -0.16521 -0.26676 -0.14224 -0.04967 -0.25008 2 2S 1.15986 1.46530 0.80271 0.29718 1.44893 3 2PX 0.00203 0.10451 0.04645 -0.00688 0.06344 4 2PY -0.04835 -0.05337 -0.04285 0.00540 0.17236 5 2PZ 0.02093 -0.06999 -0.01526 0.03081 -0.01485 6 3S 0.23218 1.09199 0.62541 -0.07997 0.73515 7 3PX 0.06868 -0.24402 -0.09259 0.06553 0.15487 8 3PY 0.01922 0.00039 0.08849 -0.03544 -0.25314 9 3PZ -0.08226 0.15992 0.01006 -0.08874 -0.30398 10 4XX -0.66047 -1.04163 -0.53081 -0.14912 -0.94219 11 4YY -0.61456 -0.90900 -0.49932 -0.17504 -1.18181 12 4ZZ -0.65038 -1.04326 -0.56986 -0.19578 -0.94820 13 4XY -0.00643 0.02330 0.01493 -0.02130 0.03254 14 4XZ 0.00741 0.03381 0.02610 0.00584 0.00389 15 4YZ 0.01077 -0.03052 -0.00119 0.04171 0.01202 16 2 C 1S -0.16525 -0.26687 -0.14226 -0.04973 0.24989 17 2S 1.16360 1.46640 0.80248 0.29779 -1.44796 18 2PX 0.00233 0.10452 0.04639 -0.00687 -0.06344 19 2PY 0.04814 0.05341 0.04289 -0.00555 0.17234 20 2PZ 0.02064 -0.06998 -0.01517 0.03087 0.01506 21 3S 0.21520 1.09026 0.62697 -0.08177 -0.73453 22 3PX 0.07565 -0.24309 -0.09314 0.06624 -0.15479 23 3PY -0.02450 -0.00134 -0.08783 0.03498 -0.25362 24 3PZ -0.08769 0.15920 0.01042 -0.08954 0.30367 25 4XX -0.66189 -1.04216 -0.53074 -0.14943 0.94148 26 4YY -0.61640 -0.90981 -0.49923 -0.17531 1.18118 27 4ZZ -0.65127 -1.04371 -0.56987 -0.19611 0.94750 28 4XY 0.00612 -0.02346 -0.01494 0.02130 0.03239 29 4XZ 0.00810 0.03384 0.02599 0.00584 -0.00381 30 4YZ -0.01036 0.03078 0.00128 -0.04175 0.01235 31 3 C 1S -0.12006 0.06027 0.01032 -0.11727 0.19364 32 2S 0.72078 -0.30111 -0.16321 0.47967 -0.57213 33 2PX 0.04419 0.09121 0.04945 -0.00748 -0.09508 34 2PY 0.03290 0.05418 0.02785 -0.02052 0.05268 35 2PZ 0.01934 -0.10001 -0.02265 0.01151 0.01605 36 3S 0.31320 -0.44903 -0.16761 0.70324 -1.48896 37 3PX 0.04609 -0.13253 -0.16474 -0.06379 -0.06797 38 3PY 0.04352 -0.17199 0.04463 0.13993 -0.68659 39 3PZ -0.07873 0.15673 0.11572 -0.18346 0.05683 40 4XX -0.42301 0.29527 0.11830 -0.35255 0.58962 41 4YY -0.48205 0.24789 0.06008 -0.44240 0.58244 42 4ZZ -0.35596 0.19148 0.13236 -0.35486 0.51769 43 4XY 0.01587 0.08491 -0.00093 -0.02915 -0.04493 44 4XZ -0.06013 -0.04975 -0.05074 0.03166 0.13067 45 4YZ 0.01711 -0.09866 0.00026 -0.00208 0.02020 46 4 C 1S -0.18549 0.21828 -0.07507 -0.13070 0.14233 47 2S 1.13525 -1.10978 0.45503 0.58409 -0.91432 48 2PX 0.00207 0.02282 0.01289 0.04630 -0.02445 49 2PY 0.02816 -0.00528 0.01959 -0.01639 0.05125 50 2PZ -0.01137 -0.04202 0.03408 0.03897 -0.03573 51 3S 0.62511 -0.91469 0.19251 0.56009 -0.14196 52 3PX -0.01212 -0.03401 -0.07277 -0.20289 0.26847 53 3PY -0.08848 0.06046 -0.00379 -0.03085 0.09508 54 3PZ 0.08559 0.04618 0.02460 -0.07824 -0.23319 55 4XX -0.73011 0.83343 -0.29060 -0.47547 0.56260 56 4YY -0.63599 0.71363 -0.26852 -0.41926 0.65804 57 4ZZ -0.72490 0.81412 -0.32561 -0.44886 0.55080 58 4XY -0.00521 -0.00315 0.00019 0.00277 0.02277 59 4XZ -0.00817 0.01374 0.02189 -0.00073 0.03396 60 4YZ 0.01917 -0.01091 -0.01267 0.04213 -0.03417 61 5 C 1S -0.18534 0.21834 -0.07513 -0.13017 -0.14250 62 2S 1.13206 -1.11041 0.45582 0.58061 0.91505 63 2PX 0.00261 0.02286 0.01279 0.04637 0.02448 64 2PY -0.02811 0.00533 -0.01961 0.01622 0.05122 65 2PZ -0.01167 -0.04204 0.03407 0.03891 0.03585 66 3S 0.63401 -0.91374 0.19175 0.55881 0.14293 67 3PX -0.01251 -0.03385 -0.07231 -0.20307 -0.26884 68 3PY 0.08559 -0.06086 0.00392 0.03067 0.09471 69 3PZ 0.08046 0.04536 0.02548 -0.07924 0.23318 70 4XX -0.72930 0.83369 -0.29090 -0.47341 -0.56321 71 4YY -0.63437 0.71399 -0.26900 -0.41666 -0.65848 72 4ZZ -0.72335 0.81448 -0.32602 -0.44684 -0.55149 73 4XY 0.00514 0.00321 -0.00025 -0.00279 0.02289 74 4XZ -0.00875 0.01368 0.02198 -0.00071 -0.03387 75 4YZ -0.01915 0.01079 0.01281 -0.04208 -0.03435 76 6 C 1S -0.12010 0.06035 0.01038 -0.11698 -0.19365 77 2S 0.72598 -0.30091 -0.16413 0.47908 0.57186 78 2PX 0.04389 0.09117 0.04951 -0.00758 0.09508 79 2PY -0.03293 -0.05401 -0.02782 0.02040 0.05274 80 2PZ 0.01954 -0.10001 -0.02268 0.01143 -0.01598 81 3S 0.29731 -0.45141 -0.16624 0.70022 1.48898 82 3PX 0.04616 -0.13265 -0.16505 -0.06357 0.06821 83 3PY -0.03375 0.17303 -0.04571 -0.13826 -0.68660 84 3PZ -0.07930 0.15682 0.11581 -0.18380 -0.05792 85 4XX -0.42496 0.29543 0.11875 -0.35169 -0.58939 86 4YY -0.48345 0.24771 0.06048 -0.44155 -0.58255 87 4ZZ -0.35778 0.19177 0.13282 -0.35424 -0.51752 88 4XY -0.01570 -0.08479 0.00103 0.02908 -0.04478 89 4XZ -0.05929 -0.04978 -0.05086 0.03186 -0.13074 90 4YZ -0.01739 0.09869 -0.00043 0.00210 0.02005 91 7 H 1S 0.07483 0.10956 0.05135 0.04727 0.06832 92 2S -0.16601 -0.14062 -0.14121 -0.08931 -0.26305 93 8 H 1S 0.07477 0.10958 0.05137 0.04725 -0.06823 94 2S -0.16840 -0.14103 -0.14096 -0.08966 0.26287 95 9 H 1S 0.07162 -0.03244 0.00776 0.04347 -0.06641 96 2S -0.09779 -0.00018 0.03276 -0.08645 -0.06199 97 10 H 1S 0.06749 -0.06219 0.02053 0.02528 -0.01989 98 2S -0.20645 0.19540 -0.11114 -0.28535 0.22887 99 11 H 1S 0.06643 -0.06233 0.02070 0.02510 0.01993 100 2S -0.20508 0.19571 -0.11123 -0.28482 -0.22936 101 12 H 1S 0.07156 -0.03247 0.00769 0.04337 0.06644 102 2S -0.10039 -0.00047 0.03306 -0.08659 0.06202 103 13 H 1S 0.06534 -0.05771 0.02673 0.04829 0.08859 104 2S -0.21149 0.22655 -0.03184 -0.00438 -0.13212 105 14 H 1S 0.06525 -0.05769 0.02679 0.04840 -0.08856 106 2S -0.21275 0.22636 -0.03148 -0.00522 0.13214 107 15 C 1S -0.18688 0.00977 0.16102 0.26398 -0.07670 108 2S 1.20274 -0.14485 -0.73568 -1.30555 0.68739 109 2PX 0.03487 0.01746 -0.01348 -0.00286 -0.00561 110 2PY -0.07226 0.04601 0.01035 0.02839 0.05593 111 2PZ -0.03678 -0.01615 0.05511 0.08791 -0.01899 112 3S 0.50637 0.09575 -0.39079 -1.35952 0.27053 113 3PX -0.04628 -0.23538 -0.09985 -0.03335 -0.48440 114 3PY 0.06020 -0.10186 0.17136 -0.10458 0.02195 115 3PZ -0.00230 0.24891 -0.09166 -0.30476 0.05937 116 4XX -0.77265 0.05165 0.56940 1.01085 -0.40426 117 4YY -0.67701 0.05384 0.51086 0.89374 -0.43486 118 4ZZ -0.74813 0.08379 0.59886 0.99552 -0.36104 119 4XY 0.02177 -0.00477 -0.02675 -0.04812 0.02535 120 4XZ 0.01783 -0.03982 -0.01212 -0.06434 -0.02343 121 4YZ 0.00333 0.02451 -0.00530 -0.00526 0.01834 122 16 C 1S -0.18761 0.00973 0.16109 0.26384 0.07703 123 2S 1.21104 -0.14441 -0.73633 -1.30424 -0.68899 124 2PX 0.03614 0.01757 -0.01358 -0.00282 0.00561 125 2PY 0.07142 -0.04604 -0.01034 -0.02858 0.05592 126 2PZ -0.03724 -0.01625 0.05517 0.08789 0.01916 127 3S 0.48242 0.09360 -0.38969 -1.35987 -0.27228 128 3PX -0.03667 -0.23445 -0.10016 -0.03365 0.48440 129 3PY -0.06567 0.10136 -0.17131 0.10455 0.02206 130 3PZ -0.01524 0.24781 -0.09100 -0.30531 -0.05994 131 4XX -0.77672 0.05142 0.56975 1.01009 0.40551 132 4YY -0.68204 0.05360 0.51126 0.89293 0.43594 133 4ZZ -0.75192 0.08354 0.59923 0.99485 0.36227 134 4XY -0.02169 0.00482 0.02676 0.04815 0.02536 135 4XZ 0.01891 -0.03972 -0.01215 -0.06432 0.02339 136 4YZ -0.00349 -0.02457 0.00523 0.00510 0.01841 137 17 C 1S 0.05884 0.12854 -0.37530 0.21320 0.00018 138 2S -0.20985 -0.77305 2.06465 -1.32237 -0.00104 139 2PX -0.00010 0.04781 -0.09145 0.03572 0.00004 140 2PY 0.00034 0.00006 -0.00007 0.00002 0.01327 141 2PZ 0.00053 -0.06301 0.07431 -0.01727 0.00001 142 3S -0.53384 -0.26837 2.12127 -1.47716 -0.00136 143 3PX -0.10318 0.11504 0.14664 -0.07368 -0.00018 144 3PY 0.00130 0.00013 0.00001 -0.00009 0.16121 145 3PZ 0.07208 0.00283 -0.10991 -0.01813 -0.00005 146 4XX 0.18411 0.50091 -1.42052 0.88540 0.00073 147 4YY 0.19103 0.55558 -1.59642 0.95651 0.00077 148 4ZZ 0.19542 0.51993 -1.43083 0.83464 0.00068 149 4XY -0.00020 -0.00002 0.00003 0.00001 -0.00473 150 4XZ 0.03936 -0.02726 0.01477 -0.06239 -0.00004 151 4YZ 0.00036 0.00005 -0.00008 0.00004 0.01029 152 18 H 1S 0.08802 0.03288 -0.08404 -0.06481 -0.08282 153 2S -0.20763 0.12886 0.05794 0.20558 0.08516 154 19 H 1S -0.00820 -0.06381 0.06696 -0.01006 0.00002 155 2S 0.12213 0.05037 -0.41671 0.35682 0.00042 156 20 H 1S 0.08738 0.03283 -0.08397 -0.06491 0.08273 157 2S -0.20361 0.12914 0.05777 0.20593 -0.08506 158 21 O 1S -0.00060 0.02931 0.08998 -0.12523 0.08653 159 2S -0.02828 0.12698 0.02094 -0.11057 0.10905 160 2PX 0.03763 -0.00209 -0.03246 -0.03998 0.03085 161 2PY -0.00651 -0.00242 -0.04556 0.07626 -0.04489 162 2PZ -0.02604 -0.00954 0.02167 0.02005 -0.01544 163 3S 0.06526 -0.59272 -1.08231 1.73214 -1.11890 164 3PX -0.00103 -0.06142 -0.08047 0.11329 -0.06435 165 3PY -0.06796 0.21603 0.04315 -0.17559 0.14923 166 3PZ 0.00365 0.02891 0.09723 0.00877 0.06121 167 4XX 0.04930 0.07617 0.25133 -0.48770 0.29846 168 4YY -0.00558 0.00167 0.47364 -0.47334 0.28944 169 4ZZ 0.03180 0.10157 0.25423 -0.46599 0.30663 170 4XY -0.04795 -0.02669 0.14948 -0.02452 -0.00889 171 4XZ -0.07251 0.04953 0.01351 0.12186 -0.00956 172 4YZ 0.03531 0.03323 -0.12811 0.00692 0.01206 173 22 O 1S -0.00374 0.02899 0.09018 -0.12520 -0.08674 174 2S -0.03323 0.12647 0.02128 -0.11062 -0.10926 175 2PX 0.03698 -0.00218 -0.03242 -0.03993 -0.03089 176 2PY 0.00523 0.00229 0.04562 -0.07625 -0.04502 177 2PZ -0.02600 -0.00953 0.02171 0.01998 0.01544 178 3S 0.10782 -0.58844 -1.08489 1.73199 1.12178 179 3PX 0.00628 -0.06060 -0.08096 0.11344 0.06450 180 3PY 0.07475 -0.21542 -0.04366 0.17560 0.14967 181 3PZ 0.00015 0.02843 0.09740 0.00887 -0.06109 182 4XX 0.04011 0.07520 0.25199 -0.48749 -0.29922 183 4YY -0.01548 0.00069 0.47403 -0.47318 -0.29022 184 4ZZ 0.02112 0.10043 0.25501 -0.46588 -0.30735 185 4XY 0.04928 0.02680 -0.14964 0.02450 -0.00882 186 4XZ -0.07439 0.04939 0.01351 0.12182 0.00969 187 4YZ -0.03602 -0.03334 0.12832 -0.00689 0.01203 188 23 H 1S -0.00029 -0.04365 0.06504 -0.02096 -0.00003 189 2S 0.06454 0.15726 -0.41805 0.25071 0.00017 186 187 188 189 V V V V Eigenvalues -- 4.46796 4.51206 4.67794 4.94096 1 1 C 1S 0.02534 -0.24468 0.02884 0.09524 2 2S -0.11726 1.14801 -0.20882 -0.22934 3 2PX -0.08936 0.09622 -0.01227 -0.03646 4 2PY 0.07208 0.10492 -0.01331 0.03233 5 2PZ 0.08061 -0.07619 0.01590 0.05509 6 3S -0.55566 2.57146 -0.16293 -4.58927 7 3PX 0.16718 -0.56661 -0.06736 1.58198 8 3PY -0.04249 -0.55687 -0.07389 0.90776 9 3PZ -0.13031 0.46418 0.05599 -1.51343 10 4XX 0.15370 -0.88014 0.11592 0.34159 11 4YY 0.12011 -1.09641 0.20767 0.37188 12 4ZZ 0.15825 -0.90610 0.13297 0.33362 13 4XY -0.10687 0.05974 -0.05280 -0.11501 14 4XZ -0.07183 0.03461 -0.04303 -0.05818 15 4YZ 0.07982 -0.05923 -0.00126 0.10303 16 2 C 1S 0.02536 0.24466 -0.02881 -0.09528 17 2S -0.11730 -1.14806 0.20874 0.22941 18 2PX -0.08930 -0.09627 0.01224 0.03649 19 2PY -0.07221 0.10475 -0.01327 0.03241 20 2PZ 0.08051 0.07633 -0.01588 -0.05510 21 3S -0.55586 -2.57115 0.16266 4.58970 22 3PX 0.16719 0.56671 0.06751 -1.58250 23 3PY 0.04267 -0.55595 -0.07384 0.90503 24 3PZ -0.13029 -0.46485 -0.05620 1.51496 25 4XX 0.15360 0.88005 -0.11577 -0.34161 26 4YY 0.12048 1.09659 -0.20761 -0.37236 27 4ZZ 0.15814 0.90596 -0.13281 -0.33353 28 4XY 0.10698 0.05966 -0.05278 -0.11506 29 4XZ -0.07162 -0.03452 0.04293 0.05798 30 4YZ -0.07990 -0.05894 -0.00134 0.10302 31 3 C 1S -0.32029 -0.04977 0.06414 0.42964 32 2S 1.65263 0.32357 -0.66925 -0.64516 33 2PX -0.00603 -0.04605 -0.01317 -0.02009 34 2PY -0.10044 -0.06064 0.03628 0.25076 35 2PZ -0.00282 0.06012 -0.04359 0.01751 36 3S 2.27022 0.45612 -0.41329 -6.94773 37 3PX -0.17438 0.29935 -0.13946 0.06144 38 3PY 0.25766 0.30704 -0.01654 -2.76157 39 3PZ 0.08704 -0.17051 -0.18084 -0.09740 40 4XX -1.21361 -0.32826 0.39050 1.22798 41 4YY -1.21357 -0.22185 0.31326 1.25491 42 4ZZ -1.31761 -0.15738 0.43971 1.29067 43 4XY -0.03879 -0.05451 -0.05218 0.06114 44 4XZ 0.10916 0.05113 -0.01538 -0.07643 45 4YZ -0.01854 0.09152 0.01086 0.00313 46 4 C 1S 0.16083 -0.24095 -0.25658 -0.06456 47 2S -0.80499 1.12281 0.98454 0.15944 48 2PX 0.01013 -0.01302 0.01948 -0.01604 49 2PY -0.02136 -0.04650 -0.02781 0.01040 50 2PZ -0.07594 0.05309 0.09865 -0.09906 51 3S -1.31261 1.89672 2.71159 3.22166 52 3PX -0.00736 0.02402 -0.27645 0.70050 53 3PY 0.12238 0.22180 0.49206 0.33806 54 3PZ 0.26708 -0.14117 -0.39106 -0.93742 55 4XX 0.61183 -0.86182 -0.84021 -0.17423 56 4YY 0.54660 -0.98830 -1.01453 -0.22228 57 4ZZ 0.71761 -0.84135 -0.90467 -0.23669 58 4XY -0.03306 0.03016 -0.00553 0.04172 59 4XZ -0.04908 -0.01673 0.02519 0.02911 60 4YZ 0.10215 -0.00762 -0.07900 -0.10395 61 5 C 1S 0.16065 0.24118 0.25658 0.06462 62 2S -0.80401 -1.12372 -0.98460 -0.15955 63 2PX 0.01012 0.01300 -0.01947 0.01599 64 2PY 0.02151 -0.04645 -0.02771 0.01024 65 2PZ -0.07587 -0.05326 -0.09868 0.09904 66 3S -1.31143 -1.89788 -2.71144 -3.22211 67 3PX -0.00724 -0.02387 0.27614 -0.70048 68 3PY -0.12292 0.22158 0.49182 0.33644 69 3PZ 0.26687 0.14162 0.39156 0.93801 70 4XX 0.61113 0.86258 0.84020 0.17439 71 4YY 0.54607 0.98906 1.01470 0.22271 72 4ZZ 0.71672 0.84216 0.90454 0.23666 73 4XY 0.03318 0.03005 -0.00562 0.04172 74 4XZ -0.04902 0.01676 -0.02515 -0.02901 75 4YZ -0.10241 -0.00739 -0.07887 -0.10398 76 6 C 1S -0.32037 0.04980 -0.06418 -0.42964 77 2S 1.65297 -0.32339 0.66959 0.64492 78 2PX -0.00606 0.04609 0.01322 0.01986 79 2PY 0.10045 -0.06056 0.03626 0.25073 80 2PZ -0.00267 -0.06020 0.04369 -0.01725 81 3S 2.27041 -0.45646 0.41302 6.94839 82 3PX -0.17429 -0.29948 0.13976 -0.06036 83 3PY -0.25781 0.30691 -0.01673 -2.76144 84 3PZ 0.08664 0.17105 0.18082 0.09384 85 4XX -1.21400 0.32828 -0.39076 -1.22784 86 4YY -1.21387 0.22168 -0.31349 -1.25486 87 4ZZ -1.31777 0.15750 -0.43989 -1.29058 88 4XY 0.03867 -0.05444 -0.05222 0.06102 89 4XZ 0.10917 -0.05126 0.01530 0.07658 90 4YZ 0.01872 0.09159 0.01104 0.00323 91 7 H 1S 0.01691 0.08155 -0.00036 -0.05160 92 2S -0.00528 -0.01351 0.09846 -0.42016 93 8 H 1S 0.01690 -0.08156 0.00032 0.05164 94 2S -0.00528 0.01355 -0.09848 0.42022 95 9 H 1S 0.04911 0.05146 -0.02055 -0.06457 96 2S -0.30562 0.06233 0.05060 -0.23406 97 10 H 1S -0.00846 -0.01951 -0.07006 -0.09344 98 2S 0.20159 -0.19400 -0.38234 0.16368 99 11 H 1S -0.00850 0.01947 0.07002 0.09351 100 2S 0.20154 0.19448 0.38242 -0.16357 101 12 H 1S 0.04911 -0.05149 0.02059 0.06453 102 2S -0.30569 -0.06235 -0.05061 0.23382 103 13 H 1S -0.00950 -0.01358 0.01047 0.15023 104 2S 0.13068 0.26374 0.08054 0.18190 105 14 H 1S -0.00954 0.01352 -0.01048 -0.15028 106 2S 0.13086 -0.26372 -0.08057 -0.18197 107 15 C 1S 0.02424 0.13493 -0.30056 0.23022 108 2S 0.11111 -0.72349 1.06923 0.01835 109 2PX -0.01063 0.02449 -0.01724 0.06009 110 2PY -0.00808 -0.06340 0.11935 -0.04054 111 2PZ -0.01393 0.00657 -0.13866 0.05134 112 3S -0.50366 -0.96106 4.07555 -6.14145 113 3PX -0.07927 -0.32735 -0.34585 0.42252 114 3PY -0.12358 -0.03489 -1.29900 1.48478 115 3PZ -0.12282 0.20563 1.13389 -2.20042 116 4XX -0.02092 0.52269 -1.03491 0.46126 117 4YY 0.02655 0.64146 -1.20084 0.65611 118 4ZZ 0.03568 0.52721 -1.02501 0.54548 119 4XY -0.01803 -0.01245 -0.01078 -0.00295 120 4XZ -0.01694 -0.03465 -0.00669 0.01265 121 4YZ -0.01212 0.03563 -0.04760 0.02877 122 16 C 1S 0.02423 -0.13521 0.30040 -0.23010 123 2S 0.11117 0.72486 -1.06874 -0.01852 124 2PX -0.01048 -0.02453 0.01716 -0.06016 125 2PY 0.00807 -0.06345 0.11920 -0.04043 126 2PZ -0.01397 -0.00677 0.13870 -0.05133 127 3S -0.50472 0.96258 -4.07406 6.14050 128 3PX -0.07894 0.32726 0.34586 -0.42255 129 3PY 0.12367 -0.03454 -1.29813 1.48254 130 3PZ -0.12303 -0.20504 -1.13457 2.20128 131 4XX -0.02096 -0.52384 1.03438 -0.46097 132 4YY 0.02653 -0.64247 1.20043 -0.65586 133 4ZZ 0.03569 -0.52825 1.02438 -0.54506 134 4XY 0.01806 -0.01250 -0.01086 -0.00296 135 4XZ -0.01686 0.03466 0.00667 -0.01274 136 4YZ 0.01210 0.03552 -0.04743 0.02868 137 17 C 1S -0.11569 -0.00016 -0.00009 -0.00007 138 2S 0.50901 0.00080 0.00031 0.00005 139 2PX -0.05964 -0.00003 0.00001 -0.00005 140 2PY 0.00003 -0.02104 0.03223 -0.09735 141 2PZ -0.00509 -0.00004 -0.00002 -0.00006 142 3S 0.91085 0.00172 0.00141 0.00082 143 3PX 0.26921 0.00044 0.00031 0.00055 144 3PY 0.00013 -0.15340 0.06080 -0.06347 145 3PZ 0.11914 0.00003 -0.00007 0.00012 146 4XX -0.42914 -0.00063 -0.00030 -0.00014 147 4YY -0.43480 -0.00066 -0.00035 -0.00019 148 4ZZ -0.41241 -0.00059 -0.00027 -0.00021 149 4XY 0.00001 -0.01750 -0.01882 -0.01151 150 4XZ -0.00652 0.00001 -0.00002 -0.00003 151 4YZ 0.00002 -0.01210 0.00997 -0.02646 152 18 H 1S 0.02250 -0.04897 -0.09287 -0.00971 153 2S 0.07352 -0.26726 -0.15872 0.33351 154 19 H 1S -0.02988 -0.00008 -0.00007 -0.00008 155 2S -0.28789 -0.00044 -0.00028 -0.00020 156 20 H 1S 0.02244 0.04907 0.09286 0.00958 157 2S 0.07352 0.26722 0.15857 -0.33347 158 21 O 1S 0.01825 -0.05486 0.07022 -0.16286 159 2S -0.00115 -0.03859 0.12704 -0.45002 160 2PX -0.00490 -0.04053 0.02188 -0.05017 161 2PY -0.01001 0.04056 -0.02924 0.06786 162 2PZ 0.02034 0.00163 -0.02047 0.01054 163 3S -0.21375 0.55582 -1.50976 3.31119 164 3PX 0.05915 -0.01213 -0.23737 0.78342 165 3PY 0.04266 -0.07796 0.20311 -0.52454 166 3PZ -0.10865 0.08198 0.06605 -0.27120 167 4XX 0.07212 -0.22319 0.24323 -0.43777 168 4YY 0.10247 -0.18632 0.24396 -0.51713 169 4ZZ 0.04845 -0.21423 0.26370 -0.56207 170 4XY 0.02734 0.03459 -0.03796 -0.04444 171 4XZ -0.02592 0.04679 -0.10483 -0.01290 172 4YZ -0.02404 -0.04309 0.02544 -0.00461 173 22 O 1S 0.01802 0.05510 -0.07001 0.16292 174 2S -0.00157 0.03897 -0.12661 0.45014 175 2PX -0.00501 0.04058 -0.02180 0.05016 176 2PY 0.00986 0.04070 -0.02917 0.06787 177 2PZ 0.02034 -0.00160 0.02047 -0.01048 178 3S -0.21078 -0.55952 1.50642 -3.31215 179 3PX 0.05966 0.01190 0.23702 -0.78327 180 3PY -0.04206 -0.07856 0.20255 -0.52498 181 3PZ -0.10882 -0.08225 -0.06605 0.27081 182 4XX 0.07146 0.22403 -0.24251 0.43797 183 4YY 0.10168 0.18723 -0.24331 0.51739 184 4ZZ 0.04767 0.21506 -0.26297 0.56218 185 4XY -0.02727 0.03456 -0.03809 -0.04445 186 4XZ -0.02603 -0.04690 0.10475 0.01289 187 4YZ 0.02406 -0.04314 0.02544 -0.00460 188 23 H 1S 0.03901 0.00002 -0.00003 0.00003 189 2S -0.02744 -0.00010 -0.00010 0.00014 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.06115 0.32266 3 2PX -0.00067 -0.00484 0.37618 4 2PY -0.00016 -0.00180 0.00121 0.41170 5 2PZ 0.00043 0.00531 -0.02997 0.00111 0.38736 6 3S -0.16362 0.24867 0.02211 -0.00965 -0.03214 7 3PX -0.00326 0.01738 0.17602 0.00815 0.07819 8 3PY -0.00302 0.01632 0.00841 0.13861 0.02025 9 3PZ 0.00460 -0.01537 0.07000 0.00482 0.17792 10 4XX -0.01469 -0.00848 -0.00596 0.00664 -0.00358 11 4YY -0.01702 -0.00296 0.00397 -0.01230 -0.00064 12 4ZZ -0.01550 -0.00633 0.00559 0.00920 -0.00126 13 4XY -0.00121 0.00186 0.00521 -0.00010 -0.01186 14 4XZ 0.00467 -0.00968 -0.00105 -0.00950 0.00185 15 4YZ 0.00186 -0.00315 -0.01100 -0.00157 0.00881 16 2 C 1S 0.01692 -0.03305 -0.00298 0.07818 -0.00237 17 2S -0.03305 0.05634 0.00734 -0.16029 -0.00142 18 2PX -0.00293 0.00725 0.12928 -0.00829 0.10473 19 2PY -0.07818 0.16030 0.00839 -0.31017 0.00067 20 2PZ -0.00247 -0.00121 0.10473 -0.00115 0.10597 21 3S -0.00348 0.03560 -0.00956 -0.12794 0.04444 22 3PX -0.00087 -0.00640 0.10574 -0.01571 0.05382 23 3PY -0.01365 0.04390 0.01370 -0.09142 0.01156 24 3PZ -0.00184 0.00685 0.05991 0.01602 0.08689 25 4XX 0.00255 -0.00569 0.00047 0.00877 0.00024 26 4YY -0.00670 0.01176 -0.00130 -0.00531 0.00024 27 4ZZ 0.00259 -0.00585 -0.00087 0.00890 -0.00162 28 4XY -0.00009 -0.00041 0.01287 0.00171 0.00012 29 4XZ -0.00063 0.00155 0.00075 -0.00314 -0.00042 30 4YZ 0.00017 0.00009 0.00023 -0.00018 0.01359 31 3 C 1S -0.00333 0.00831 -0.00084 -0.01243 0.00568 32 2S 0.00838 -0.01908 0.00080 0.03367 -0.01604 33 2PX 0.00762 -0.02485 -0.00937 0.03065 -0.03076 34 2PY 0.01159 -0.02631 0.00390 0.03316 -0.00545 35 2PZ -0.00497 0.01548 -0.02239 -0.01617 -0.00820 36 3S 0.00441 -0.01915 0.04504 0.02592 -0.03702 37 3PX 0.00373 -0.01256 -0.00141 0.01776 -0.03541 38 3PY 0.00193 -0.00997 0.00956 -0.00693 -0.00497 39 3PZ -0.00474 0.01010 -0.04068 -0.02575 -0.01556 40 4XX 0.00063 -0.00135 0.00749 0.00232 0.00590 41 4YY -0.00181 0.00430 -0.00157 -0.00958 0.00049 42 4ZZ 0.00070 -0.00116 -0.00443 0.00253 -0.00436 43 4XY -0.00113 0.00212 0.00069 -0.00619 0.00133 44 4XZ -0.00051 0.00101 0.00347 -0.00105 0.00276 45 4YZ 0.00077 -0.00143 0.00200 0.00442 0.00101 46 4 C 1S -0.00257 0.00476 0.00007 -0.00368 0.00691 47 2S 0.00458 -0.00827 -0.00433 0.00675 -0.01713 48 2PX 0.00190 -0.00428 -0.00989 0.00741 -0.01202 49 2PY 0.00372 -0.00822 0.02701 -0.01146 -0.00326 50 2PZ -0.00739 0.01106 0.01634 -0.02288 0.02529 51 3S 0.01322 -0.02239 0.01056 0.02936 -0.01862 52 3PX 0.00114 -0.00178 -0.00281 0.00154 -0.00388 53 3PY 0.00337 -0.00706 0.02426 -0.00835 0.00267 54 3PZ -0.00483 0.00680 0.01220 -0.02357 0.01108 55 4XX -0.00032 0.00038 0.00046 0.00009 0.00093 56 4YY -0.00014 0.00031 -0.00078 -0.00193 -0.00189 57 4ZZ 0.00031 -0.00054 0.00010 0.00206 0.00072 58 4XY 0.00008 -0.00038 0.00044 -0.00106 -0.00046 59 4XZ -0.00016 0.00034 0.00092 -0.00084 0.00058 60 4YZ -0.00024 0.00092 -0.00142 0.00008 -0.00001 61 5 C 1S -0.00300 0.00560 -0.00464 0.00162 0.01211 62 2S 0.00630 -0.01496 0.01225 -0.00610 -0.03004 63 2PX 0.00821 -0.02138 0.00172 -0.01049 -0.03104 64 2PY 0.00156 -0.00389 0.00266 0.00398 -0.00722 65 2PZ -0.01169 0.03072 -0.04495 0.00700 0.02368 66 3S 0.00719 -0.01553 0.00301 0.01226 -0.07677 67 3PX 0.00448 -0.00887 0.00097 -0.00719 -0.01252 68 3PY 0.00383 -0.00836 0.00366 0.00413 -0.02188 69 3PZ -0.00786 0.01809 -0.04038 -0.00943 0.01986 70 4XX -0.00121 0.00245 0.00006 0.00208 0.00510 71 4YY 0.00061 -0.00140 0.00259 -0.00167 -0.00212 72 4ZZ -0.00030 0.00014 -0.00511 0.00111 -0.00087 73 4XY 0.00020 -0.00065 0.00119 0.00022 0.00023 74 4XZ 0.00130 -0.00289 -0.00043 -0.00295 -0.00896 75 4YZ -0.00048 0.00129 -0.00367 0.00169 0.00027 76 6 C 1S 0.01789 -0.03601 0.05883 -0.03607 -0.04281 77 2S -0.03359 0.06180 -0.11740 0.07614 0.08496 78 2PX -0.05544 0.11790 -0.02476 0.13302 0.23266 79 2PY 0.03736 -0.07126 0.12966 -0.04752 -0.06089 80 2PZ 0.04328 -0.08954 0.19789 -0.08069 -0.01809 81 3S -0.00871 0.03307 -0.13954 0.04831 0.08660 82 3PX -0.01081 0.03269 0.02684 0.05907 0.12149 83 3PY 0.00883 -0.02402 0.05552 -0.00094 -0.01975 84 3PZ 0.00484 -0.01280 0.08435 -0.03395 0.02271 85 4XX -0.00185 0.00294 0.01066 0.00490 0.00688 86 4YY 0.00157 -0.00333 0.00173 -0.01210 -0.00132 87 4ZZ 0.00015 -0.00111 -0.00204 0.00119 -0.01315 88 4XY 0.00328 -0.00655 0.00342 0.00309 -0.00811 89 4XZ 0.00426 -0.00794 0.00374 -0.00650 -0.00040 90 4YZ -0.00304 0.00598 -0.00839 -0.00170 0.00160 91 7 H 1S -0.06071 0.11256 0.14356 0.13225 -0.17747 92 2S -0.01402 0.02576 0.13437 0.11920 -0.16931 93 8 H 1S 0.01233 -0.02542 -0.01706 0.04220 0.01385 94 2S 0.01533 -0.02619 -0.03434 0.08476 0.03901 95 9 H 1S -0.00869 0.01886 -0.00143 -0.03545 0.00184 96 2S -0.01239 0.02562 -0.00862 -0.07001 0.00346 97 10 H 1S -0.00055 0.00017 0.00015 -0.00254 0.00080 98 2S -0.00082 -0.00032 -0.00250 -0.00694 -0.00616 99 11 H 1S -0.00763 0.01920 -0.00657 0.01488 0.03094 100 2S -0.01107 0.02878 -0.00422 0.02111 0.07120 101 12 H 1S 0.01191 -0.02362 0.02308 -0.03643 -0.01352 102 2S 0.01299 -0.02258 0.04381 -0.07223 -0.00919 103 13 H 1S 0.00169 -0.00354 -0.02397 -0.00266 -0.02741 104 2S 0.00163 -0.00425 -0.01984 0.00097 -0.02211 105 14 H 1S -0.00115 0.00107 0.00302 0.00057 0.00693 106 2S -0.00181 0.00205 0.01672 0.00439 0.02171 107 15 C 1S -0.00247 0.00390 -0.01077 0.00027 -0.00437 108 2S 0.00406 -0.00798 0.02541 -0.00107 0.01094 109 2PX 0.00643 -0.02262 0.02886 0.00089 0.00096 110 2PY 0.00208 -0.00526 0.01533 -0.00125 0.00987 111 2PZ 0.00276 -0.00599 0.00687 0.00234 -0.01185 112 3S 0.00564 -0.01488 0.06314 -0.00059 0.03624 113 3PX 0.00797 -0.01053 0.00783 0.00183 -0.00069 114 3PY 0.00434 -0.00909 0.02285 -0.00275 0.01585 115 3PZ 0.00218 -0.01290 0.03186 0.00397 -0.00702 116 4XX -0.00108 0.00173 -0.00805 0.00030 -0.00437 117 4YY 0.00005 -0.00074 0.00339 -0.00025 0.00153 118 4ZZ -0.00020 -0.00025 0.00147 -0.00029 0.00026 119 4XY 0.00014 -0.00029 -0.00409 -0.00083 -0.00401 120 4XZ 0.00051 -0.00110 -0.00235 -0.00044 -0.00208 121 4YZ -0.00041 0.00067 -0.00565 -0.00083 -0.00502 122 16 C 1S -0.00121 0.00224 -0.01344 -0.00314 -0.00938 123 2S 0.00129 -0.00316 0.02800 0.00530 0.02130 124 2PX 0.00529 -0.01226 0.08192 0.01660 0.06109 125 2PY 0.00060 -0.00089 -0.00696 -0.00305 -0.01113 126 2PZ 0.00285 -0.00690 0.06452 0.01089 0.04866 127 3S 0.00734 -0.01229 0.06709 0.01405 0.04964 128 3PX 0.00222 -0.00902 0.06090 0.01038 0.04044 129 3PY 0.00212 -0.00248 -0.03108 -0.00141 -0.02720 130 3PZ 0.00397 -0.00410 0.05271 0.01625 0.05178 131 4XX -0.00019 0.00018 -0.00161 0.00005 -0.00079 132 4YY -0.00003 0.00017 0.00101 -0.00026 0.00091 133 4ZZ -0.00034 0.00050 -0.00149 0.00004 -0.00061 134 4XY 0.00008 -0.00078 0.00070 -0.00030 -0.00060 135 4XZ 0.00023 -0.00033 0.00178 0.00061 0.00130 136 4YZ 0.00024 -0.00067 0.00187 0.00041 0.00059 137 17 C 1S -0.00042 0.00056 -0.00205 0.00099 -0.00039 138 2S 0.00096 -0.00225 0.00629 -0.00078 0.00210 139 2PX 0.00107 -0.00265 0.00581 -0.00134 0.00229 140 2PY 0.00163 -0.00251 -0.00005 -0.00252 -0.00482 141 2PZ 0.00023 0.00003 -0.00656 -0.00066 -0.00835 142 3S 0.00170 -0.00309 0.01023 -0.00742 0.00090 143 3PX -0.00050 0.00093 0.00025 -0.00262 0.00254 144 3PY 0.00065 -0.00162 -0.00013 -0.00125 -0.00160 145 3PZ -0.00063 0.00159 -0.00951 -0.00083 -0.00780 146 4XX -0.00026 0.00081 -0.00170 0.00020 -0.00046 147 4YY 0.00015 -0.00053 0.00084 0.00008 0.00035 148 4ZZ 0.00006 -0.00027 0.00087 0.00010 0.00005 149 4XY 0.00001 0.00032 0.00117 0.00028 0.00141 150 4XZ 0.00001 -0.00008 0.00033 0.00027 0.00043 151 4YZ -0.00009 0.00010 0.00136 0.00032 0.00176 152 18 H 1S 0.00030 -0.00027 -0.00341 0.00131 -0.00179 153 2S 0.00056 0.00036 -0.02842 0.00218 -0.01953 154 19 H 1S 0.00060 -0.00123 0.00329 -0.00015 -0.00037 155 2S 0.00073 -0.00223 0.00884 0.00376 0.00543 156 20 H 1S 0.00195 -0.00599 0.03033 0.00075 0.02250 157 2S 0.00053 -0.00297 0.02554 0.00556 0.00803 158 21 O 1S 0.00052 -0.00202 0.00348 -0.00093 0.00061 159 2S -0.00189 0.00462 -0.00390 0.00300 0.00149 160 2PX -0.00395 0.01584 -0.00883 0.00282 0.00939 161 2PY -0.00091 -0.00375 0.00008 0.00134 0.00069 162 2PZ -0.00008 0.00013 0.00217 -0.00147 0.00864 163 3S -0.00039 0.01150 -0.03958 0.00331 -0.01484 164 3PX -0.00274 0.01327 -0.01517 -0.00003 0.00299 165 3PY -0.00105 -0.00294 0.00386 0.00040 0.00128 166 3PZ -0.00115 0.00086 0.00654 -0.00071 0.00990 167 4XX 0.00002 -0.00078 0.00221 0.00013 0.00087 168 4YY -0.00031 0.00001 0.00128 0.00017 0.00115 169 4ZZ -0.00038 0.00005 0.00087 0.00064 0.00156 170 4XY 0.00007 -0.00077 0.00047 -0.00026 -0.00047 171 4XZ -0.00014 -0.00012 0.00004 0.00000 -0.00025 172 4YZ 0.00002 0.00031 -0.00143 -0.00017 -0.00102 173 22 O 1S 0.00007 0.00040 0.00321 0.00044 0.00289 174 2S 0.00022 -0.00139 -0.00582 -0.00008 -0.00443 175 2PX -0.00257 0.00625 -0.04653 -0.00750 -0.03392 176 2PY -0.00134 -0.00019 -0.00320 -0.00220 -0.00071 177 2PZ -0.00130 0.00361 -0.03072 -0.00290 -0.02133 178 3S -0.00155 -0.00180 -0.02323 -0.00513 -0.02646 179 3PX -0.00267 0.00525 -0.04323 -0.00918 -0.03502 180 3PY -0.00133 0.00033 -0.00293 -0.00126 -0.00078 181 3PZ -0.00124 0.00378 -0.02750 -0.00259 -0.01866 182 4XX 0.00020 -0.00021 0.00302 0.00080 0.00285 183 4YY 0.00010 -0.00004 0.00051 0.00014 0.00092 184 4ZZ 0.00020 -0.00016 -0.00121 0.00023 -0.00083 185 4XY -0.00008 0.00015 -0.00130 -0.00021 -0.00124 186 4XZ 0.00000 0.00000 0.00049 0.00007 0.00042 187 4YZ 0.00005 -0.00012 0.00006 0.00018 0.00001 188 23 H 1S -0.00114 0.00323 -0.00734 0.00013 -0.00203 189 2S -0.00252 0.00657 -0.01860 -0.00028 -0.00619 6 7 8 9 10 6 3S 0.25661 7 3PX 0.00070 0.11425 8 3PY -0.00374 0.01395 0.06130 9 3PZ -0.01303 0.07215 0.01163 0.10690 10 4XX -0.00535 -0.00360 0.00030 -0.00245 0.00089 11 4YY -0.00283 0.00132 -0.00283 0.00070 -0.00026 12 4ZZ -0.00293 0.00168 0.00273 0.00091 0.00023 13 4XY 0.00410 -0.00105 0.00036 -0.00384 -0.00017 14 4XZ -0.00849 -0.00039 -0.00284 0.00095 0.00003 15 4YZ -0.00630 -0.00273 0.00068 0.00135 -0.00009 16 2 C 1S -0.00349 -0.00088 0.01366 -0.00182 0.00255 17 2S 0.03561 -0.00638 -0.04392 0.00679 -0.00569 18 2PX -0.00964 0.10574 -0.01367 0.05991 0.00049 19 2PY 0.12788 0.01575 -0.09138 -0.01622 -0.00877 20 2PZ 0.04460 0.05383 -0.01176 0.08685 0.00023 21 3S -0.01467 0.00470 -0.01708 0.01535 -0.00642 22 3PX 0.00468 0.06747 -0.01781 0.04682 0.00102 23 3PY 0.01706 0.01780 -0.01565 0.00087 -0.00376 24 3PZ 0.01535 0.04684 -0.00093 0.05417 0.00068 25 4XX -0.00643 0.00101 0.00376 0.00068 0.00024 26 4YY 0.01172 -0.00010 -0.00248 -0.00102 -0.00025 27 4ZZ -0.00536 -0.00101 0.00257 -0.00131 0.00033 28 4XY 0.00259 0.00551 0.00062 0.00378 -0.00022 29 4XZ 0.00362 0.00035 -0.00183 -0.00009 0.00000 30 4YZ -0.00410 0.00453 0.00150 0.00598 -0.00020 31 3 C 1S -0.00554 0.00905 -0.00496 -0.00598 0.00019 32 2S -0.01879 -0.00956 0.01899 -0.00239 -0.00032 33 2PX 0.04548 -0.04822 -0.01787 0.00087 0.00279 34 2PY -0.09049 0.00122 0.04908 0.00093 -0.00093 35 2PZ -0.01689 -0.00248 -0.00499 -0.03635 0.00159 36 3S -0.00759 0.00837 0.01416 0.00348 -0.00021 37 3PX 0.03269 -0.02690 -0.01665 -0.00986 0.00286 38 3PY -0.02593 0.00431 0.00658 0.00406 0.00012 39 3PZ 0.00837 -0.02530 -0.01536 -0.02807 0.00128 40 4XX -0.00122 0.00517 0.00041 0.00467 0.00010 41 4YY 0.00660 -0.00046 -0.00486 -0.00048 -0.00016 42 4ZZ -0.00368 -0.00272 0.00245 -0.00323 0.00000 43 4XY 0.00410 -0.00058 -0.00242 0.00134 -0.00022 44 4XZ 0.00096 0.00322 -0.00018 0.00196 0.00001 45 4YZ -0.00241 0.00179 0.00131 0.00003 0.00009 46 4 C 1S 0.01064 0.00080 -0.00348 0.00461 0.00005 47 2S -0.02111 -0.00312 0.00635 -0.01234 -0.00012 48 2PX -0.01032 -0.00924 0.01593 -0.00413 -0.00037 49 2PY -0.01840 0.01840 -0.00768 0.00352 -0.00090 50 2PZ 0.07924 -0.00123 -0.02538 0.04074 -0.00046 51 3S -0.05518 0.00751 0.02596 -0.01090 -0.00131 52 3PX -0.00627 -0.00306 0.00816 -0.00187 -0.00050 53 3PY -0.01618 0.01526 -0.00138 0.00529 -0.00099 54 3PZ 0.03887 0.00166 -0.01605 0.02188 -0.00037 55 4XX 0.00339 -0.00055 -0.00108 0.00126 0.00006 56 4YY 0.00114 -0.00065 -0.00177 -0.00157 0.00003 57 4ZZ -0.00281 0.00070 0.00240 0.00055 -0.00003 58 4XY -0.00081 0.00028 -0.00118 -0.00067 -0.00002 59 4XZ 0.00035 0.00122 0.00038 0.00105 -0.00008 60 4YZ -0.00124 0.00014 0.00087 -0.00143 -0.00004 61 5 C 1S 0.00530 -0.00017 0.00382 0.00917 -0.00043 62 2S -0.00811 -0.00286 -0.00835 -0.01797 0.00033 63 2PX -0.02615 -0.00633 -0.02653 -0.02731 0.00013 64 2PY 0.00986 -0.00896 0.00606 -0.00247 0.00023 65 2PZ -0.00231 -0.00253 0.03111 -0.00541 -0.00106 66 3S 0.01488 -0.02179 -0.01661 -0.04070 0.00231 67 3PX -0.00587 -0.00424 -0.01380 -0.01034 -0.00008 68 3PY -0.01042 -0.00545 0.00612 -0.01120 0.00015 69 3PZ -0.00919 -0.00447 0.00847 -0.00609 -0.00003 70 4XX 0.00178 0.00129 0.00286 0.00258 -0.00017 71 4YY -0.00262 0.00108 -0.00003 -0.00047 -0.00016 72 4ZZ 0.00043 -0.00257 -0.00170 -0.00163 0.00036 73 4XY -0.00112 0.00077 -0.00091 -0.00026 -0.00003 74 4XZ -0.00249 -0.00172 -0.00211 -0.00482 0.00028 75 4YZ -0.00106 -0.00098 0.00183 -0.00150 0.00006 76 6 C 1S 0.01598 0.00363 -0.00584 0.00601 -0.00148 77 2S 0.01392 -0.02780 0.00941 0.00698 0.00241 78 2PX 0.05882 0.04685 0.08910 0.09720 -0.00835 79 2PY -0.10041 0.05567 0.00800 -0.00443 -0.00444 80 2PZ -0.03824 0.06969 -0.03350 0.03893 -0.00521 81 3S -0.03629 -0.02660 -0.00316 -0.00409 0.00431 82 3PX -0.00298 0.04585 0.04753 0.05845 -0.00529 83 3PY -0.01574 0.01743 0.00519 0.00578 -0.00215 84 3PZ 0.00459 0.03442 -0.00168 0.03248 -0.00486 85 4XX 0.00413 0.00713 0.00295 0.00631 -0.00012 86 4YY -0.00596 0.00102 -0.00321 -0.00070 -0.00029 87 4ZZ 0.00238 -0.00480 -0.00096 -0.00673 0.00026 88 4XY -0.00373 -0.00048 -0.00001 -0.00249 0.00035 89 4XZ -0.00648 0.00183 -0.00309 0.00092 0.00016 90 4YZ 0.00419 -0.00311 0.00025 -0.00117 0.00002 91 7 H 1S 0.11844 0.03330 0.04146 -0.05507 -0.00082 92 2S 0.05628 0.02187 0.02831 -0.04604 0.00145 93 8 H 1S -0.06008 0.00552 0.01938 -0.00271 0.00075 94 2S -0.06802 0.00750 0.03689 0.00213 0.00171 95 9 H 1S 0.05548 -0.00101 -0.03132 0.00050 -0.00040 96 2S 0.06321 -0.00476 -0.04720 -0.00123 -0.00029 97 10 H 1S 0.01826 -0.00492 -0.01326 0.00154 0.00054 98 2S 0.02671 -0.01263 -0.02034 -0.00399 0.00084 99 11 H 1S 0.01804 0.00336 0.02722 0.01764 -0.00084 100 2S 0.02602 0.01116 0.03697 0.04024 -0.00259 101 12 H 1S -0.06221 0.01726 -0.00540 -0.00751 -0.00162 102 2S -0.05663 0.02678 -0.00842 -0.00034 -0.00336 103 13 H 1S -0.01509 -0.01274 -0.00277 -0.02965 0.00091 104 2S -0.01587 -0.00778 -0.00268 -0.02333 0.00176 105 14 H 1S 0.02281 -0.00289 0.00353 0.01715 -0.00044 106 2S 0.02057 0.00988 0.00585 0.02719 -0.00034 107 15 C 1S 0.01010 -0.01205 0.00300 -0.00439 -0.00075 108 2S -0.02310 0.02810 -0.00304 0.00770 0.00111 109 2PX 0.00194 0.02419 -0.01868 0.02032 0.00709 110 2PY -0.01379 0.01779 -0.00549 0.01508 0.00106 111 2PZ -0.01926 0.01825 -0.00933 -0.00315 0.00564 112 3S -0.00906 0.05224 -0.01647 0.03295 0.00255 113 3PX -0.00676 0.01417 -0.01017 0.00567 0.00454 114 3PY -0.01457 0.01937 -0.00092 0.01519 0.00097 115 3PZ -0.00458 0.02117 -0.01171 0.00889 0.00405 116 4XX -0.00152 -0.00382 -0.00109 -0.00487 0.00029 117 4YY 0.00115 0.00123 0.00033 0.00194 -0.00010 118 4ZZ 0.00142 -0.00006 0.00046 0.00116 -0.00015 119 4XY 0.00160 -0.00390 -0.00159 -0.00268 0.00006 120 4XZ 0.00121 -0.00223 -0.00157 -0.00114 0.00029 121 4YZ 0.00210 -0.00509 -0.00030 -0.00390 0.00000 122 16 C 1S 0.00420 -0.01004 -0.00361 -0.00704 -0.00026 123 2S 0.00146 0.01759 0.00503 0.01761 0.00026 124 2PX -0.04820 0.08048 0.02187 0.04689 0.00165 125 2PY 0.00383 -0.00936 0.00216 -0.01206 -0.00117 126 2PZ -0.02725 0.05956 0.00928 0.04311 0.00052 127 3S -0.02777 0.05174 0.01987 0.03785 0.00051 128 3PX -0.02078 0.05034 0.01284 0.03656 0.00034 129 3PY 0.00005 -0.02724 0.00281 -0.02157 -0.00048 130 3PZ -0.03126 0.05469 0.01451 0.03656 0.00039 131 4XX -0.00085 -0.00075 0.00037 0.00029 -0.00007 132 4YY -0.00061 0.00139 -0.00020 -0.00004 0.00004 133 4ZZ 0.00140 -0.00156 -0.00022 -0.00090 -0.00004 134 4XY 0.00014 0.00058 -0.00129 0.00034 0.00032 135 4XZ -0.00303 0.00236 0.00151 0.00052 -0.00006 136 4YZ -0.00105 0.00174 -0.00033 0.00089 0.00033 137 17 C 1S 0.00371 -0.00285 0.00063 -0.00010 -0.00015 138 2S -0.00762 0.00628 -0.00237 0.00235 0.00038 139 2PX -0.01488 0.00772 -0.00547 0.00129 0.00047 140 2PY -0.01445 0.00477 -0.00390 -0.00647 0.00041 141 2PZ -0.00498 -0.00514 -0.00100 -0.00884 -0.00022 142 3S -0.00882 0.00885 -0.00509 0.00283 0.00050 143 3PX -0.00098 0.00088 -0.00209 0.00158 -0.00004 144 3PY 0.00168 -0.00121 -0.00243 0.00050 0.00017 145 3PZ 0.00602 -0.01061 0.00093 -0.00697 -0.00069 146 4XX 0.00254 -0.00194 0.00058 -0.00028 -0.00015 147 4YY 0.00038 0.00040 0.00019 0.00048 0.00005 148 4ZZ -0.00298 0.00152 -0.00060 -0.00027 0.00009 149 4XY -0.00191 0.00185 0.00113 0.00075 -0.00007 150 4XZ 0.00113 -0.00010 0.00045 0.00045 -0.00001 151 4YZ 0.00211 0.00027 0.00093 0.00247 -0.00010 152 18 H 1S 0.00441 -0.00436 -0.00207 -0.00218 0.00109 153 2S 0.00372 -0.02075 -0.00448 -0.01783 0.00137 154 19 H 1S -0.01306 0.00594 -0.00279 -0.00211 0.00037 155 2S -0.02039 0.01433 -0.00249 0.00187 0.00102 156 20 H 1S -0.00675 0.02242 0.00116 0.02149 -0.00106 157 2S 0.00146 0.01161 0.00587 0.01458 -0.00190 158 21 O 1S 0.00047 0.00122 -0.00510 0.00199 0.00022 159 2S -0.00838 0.00287 0.01132 -0.00354 -0.00047 160 2PX 0.01498 -0.00658 0.02168 0.00865 -0.00330 161 2PY 0.05038 -0.02108 0.00454 0.01445 -0.00011 162 2PZ 0.05323 -0.01870 0.01416 0.02404 -0.00194 163 3S 0.00571 -0.02427 0.01793 -0.02016 -0.00092 164 3PX 0.01429 -0.01213 0.01651 0.00237 -0.00284 165 3PY 0.03371 -0.01197 0.00197 0.01122 -0.00005 166 3PZ 0.03714 -0.01074 0.01245 0.01927 -0.00217 167 4XX 0.00005 0.00167 -0.00037 0.00148 0.00019 168 4YY -0.00285 0.00202 -0.00047 0.00018 0.00001 169 4ZZ -0.00033 0.00071 0.00026 0.00089 -0.00011 170 4XY 0.00000 0.00000 -0.00088 -0.00005 0.00012 171 4XZ 0.00114 -0.00050 -0.00015 0.00025 0.00005 172 4YZ -0.00179 -0.00033 -0.00047 -0.00178 0.00000 173 22 O 1S -0.00680 0.00439 0.00254 0.00089 -0.00001 174 2S 0.01604 -0.00922 -0.00652 0.00039 0.00014 175 2PX 0.03363 -0.04758 -0.01538 -0.02843 -0.00055 176 2PY 0.02512 -0.01525 -0.00649 0.01236 0.00006 177 2PZ 0.01779 -0.02883 -0.00151 -0.02855 -0.00080 178 3S 0.02763 -0.02815 -0.00832 -0.01346 -0.00044 179 3PX 0.02829 -0.04360 -0.01312 -0.02807 -0.00051 180 3PY 0.02023 -0.01181 -0.00431 0.00867 -0.00005 181 3PZ 0.01701 -0.02614 -0.00304 -0.02360 -0.00058 182 4XX -0.00092 0.00276 0.00079 0.00208 0.00003 183 4YY 0.00042 0.00014 -0.00029 0.00111 0.00003 184 4ZZ -0.00047 -0.00078 -0.00022 -0.00084 0.00008 185 4XY 0.00143 -0.00173 -0.00056 -0.00089 -0.00004 186 4XZ -0.00074 0.00072 0.00021 0.00009 -0.00001 187 4YZ -0.00016 0.00016 0.00000 -0.00038 0.00004 188 23 H 1S 0.01393 -0.00890 0.00351 -0.00088 -0.00060 189 2S 0.02355 -0.01997 0.00502 -0.00508 -0.00128 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00013 0.00083 13 4XY 0.00001 0.00026 0.00099 14 4XZ 0.00046 -0.00020 -0.00021 0.00070 15 4YZ 0.00013 -0.00001 -0.00045 0.00026 0.00115 16 2 C 1S -0.00670 0.00259 0.00010 -0.00063 -0.00019 17 2S 0.01176 -0.00585 0.00040 0.00155 -0.00006 18 2PX -0.00131 -0.00086 -0.01287 0.00073 -0.00023 19 2PY 0.00531 -0.00890 0.00169 0.00314 -0.00014 20 2PZ 0.00027 -0.00166 -0.00012 -0.00041 -0.01359 21 3S 0.01171 -0.00535 -0.00260 0.00361 0.00413 22 3PX -0.00009 -0.00102 -0.00551 0.00034 -0.00452 23 3PY 0.00248 -0.00256 0.00062 0.00183 0.00152 24 3PZ -0.00101 -0.00133 -0.00377 -0.00009 -0.00598 25 4XX -0.00025 0.00033 0.00022 0.00000 0.00020 26 4YY -0.00017 -0.00028 -0.00010 -0.00024 -0.00008 27 4ZZ -0.00028 0.00032 -0.00024 -0.00004 0.00000 28 4XY 0.00010 0.00024 0.00045 -0.00008 -0.00057 29 4XZ -0.00024 -0.00004 0.00008 0.00004 -0.00010 30 4YZ 0.00008 0.00000 -0.00057 0.00010 0.00072 31 3 C 1S -0.00099 -0.00020 -0.00170 0.00011 0.00115 32 2S 0.00213 0.00061 0.00347 -0.00017 -0.00232 33 2PX 0.00152 -0.00072 -0.00043 -0.00170 -0.01012 34 2PY 0.00420 0.00059 0.00554 0.00007 -0.00206 35 2PZ -0.00322 -0.00128 -0.00751 0.00063 -0.00061 36 3S 0.00143 0.00106 0.00611 -0.00054 -0.00394 37 3PX -0.00085 -0.00048 -0.00122 -0.00128 -0.00658 38 3PY 0.00097 0.00006 0.00302 -0.00019 -0.00120 39 3PZ -0.00088 -0.00188 -0.00405 0.00057 -0.00139 40 4XX 0.00005 -0.00004 -0.00036 0.00002 -0.00032 41 4YY -0.00005 -0.00025 -0.00013 0.00009 0.00010 42 4ZZ 0.00001 0.00015 0.00015 0.00001 0.00047 43 4XY 0.00029 -0.00018 0.00008 0.00005 -0.00023 44 4XZ -0.00021 -0.00002 -0.00009 0.00004 0.00000 45 4YZ -0.00022 0.00017 -0.00031 -0.00004 0.00002 46 4 C 1S -0.00022 -0.00037 0.00004 -0.00011 -0.00025 47 2S 0.00041 0.00057 -0.00034 0.00023 0.00077 48 2PX -0.00061 0.00081 0.00021 -0.00007 0.00113 49 2PY 0.00187 -0.00044 -0.00037 0.00072 -0.00087 50 2PZ 0.00048 -0.00075 0.00148 -0.00007 -0.00026 51 3S 0.00204 0.00174 0.00005 0.00077 0.00318 52 3PX 0.00006 0.00035 0.00004 0.00016 0.00059 53 3PY 0.00212 -0.00059 -0.00041 0.00101 -0.00073 54 3PZ 0.00055 -0.00067 0.00152 0.00003 -0.00044 55 4XX 0.00001 -0.00005 -0.00002 -0.00003 -0.00019 56 4YY -0.00009 0.00000 -0.00010 -0.00001 0.00001 57 4ZZ 0.00003 0.00004 0.00020 0.00001 0.00010 58 4XY 0.00002 0.00009 0.00008 -0.00002 0.00000 59 4XZ -0.00005 0.00005 0.00009 0.00004 0.00036 60 4YZ 0.00008 -0.00019 -0.00027 0.00019 0.00005 61 5 C 1S 0.00075 -0.00151 -0.00087 0.00071 0.00020 62 2S -0.00153 0.00288 0.00183 -0.00155 -0.00059 63 2PX -0.00128 0.00379 0.00115 -0.00124 0.00008 64 2PY -0.00122 0.00201 0.00248 -0.00119 0.00027 65 2PZ 0.00370 -0.00715 -0.00425 0.00609 0.00040 66 3S -0.00398 0.00337 0.00243 -0.00262 -0.00291 67 3PX -0.00061 0.00175 0.00045 -0.00052 0.00004 68 3PY 0.00005 0.00091 0.00187 -0.00024 -0.00020 69 3PZ 0.00168 -0.00436 -0.00299 0.00300 0.00074 70 4XX 0.00007 -0.00014 -0.00008 0.00012 0.00011 71 4YY 0.00035 -0.00005 -0.00001 0.00018 0.00009 72 4ZZ -0.00034 0.00003 -0.00009 -0.00023 -0.00004 73 4XY 0.00001 0.00014 0.00001 -0.00004 0.00002 74 4XZ 0.00009 -0.00019 0.00002 0.00025 -0.00032 75 4YZ -0.00012 -0.00018 -0.00008 0.00012 -0.00006 76 6 C 1S 0.00126 -0.00028 0.00377 0.00330 -0.00339 77 2S -0.00339 0.00038 -0.00669 -0.00645 0.00642 78 2PX -0.00197 0.00253 -0.00288 -0.00353 0.00896 79 2PY 0.01301 -0.00171 -0.00165 0.00715 0.00156 80 2PZ 0.00263 0.01004 0.00838 -0.00087 -0.00098 81 3S -0.00310 -0.00184 -0.00933 -0.00399 0.00719 82 3PX 0.00043 0.00257 -0.00072 -0.00067 0.00549 83 3PY 0.00424 0.00097 0.00011 0.00157 0.00055 84 3PZ 0.00205 0.00456 0.00457 -0.00057 0.00154 85 4XX -0.00020 0.00006 0.00001 -0.00006 -0.00041 86 4YY 0.00092 -0.00040 -0.00024 0.00056 0.00026 87 4ZZ -0.00037 0.00024 0.00058 -0.00016 -0.00036 88 4XY -0.00017 0.00025 0.00030 0.00001 -0.00030 89 4XZ 0.00025 -0.00009 -0.00014 0.00046 -0.00012 90 4YZ -0.00004 -0.00045 -0.00013 0.00005 0.00013 91 7 H 1S -0.00370 0.00383 0.00859 -0.00845 -0.01054 92 2S -0.00330 0.00510 0.00840 -0.00614 -0.01028 93 8 H 1S 0.00189 0.00085 -0.00559 0.00008 0.00683 94 2S -0.00139 0.00183 -0.00598 -0.00041 0.00741 95 9 H 1S -0.00129 -0.00074 -0.00159 0.00027 0.00095 96 2S -0.00121 -0.00173 -0.00224 0.00049 0.00046 97 10 H 1S 0.00014 -0.00007 0.00021 -0.00034 -0.00121 98 2S 0.00002 -0.00013 0.00003 -0.00057 -0.00300 99 11 H 1S 0.00034 -0.00159 -0.00033 0.00071 0.00078 100 2S 0.00082 -0.00109 -0.00077 0.00077 0.00269 101 12 H 1S 0.00782 -0.00248 -0.00410 0.00314 0.00323 102 2S 0.00862 -0.00300 -0.00227 0.00472 0.00245 103 13 H 1S -0.00021 -0.00072 -0.00056 0.00140 -0.00080 104 2S -0.00024 -0.00163 -0.00130 0.00157 -0.00161 105 14 H 1S -0.00032 0.00065 0.00137 -0.00029 0.00142 106 2S -0.00067 0.00068 0.00145 -0.00047 0.00125 107 15 C 1S 0.00017 -0.00029 0.00024 -0.00045 0.00083 108 2S -0.00047 0.00015 -0.00056 0.00114 -0.00128 109 2PX -0.00345 -0.00343 -0.00303 0.00059 -0.00508 110 2PY -0.00086 0.00003 -0.00034 0.00017 -0.00133 111 2PZ -0.00175 -0.00311 -0.00277 -0.00062 -0.00437 112 3S -0.00245 0.00025 -0.00121 0.00040 -0.00315 113 3PX -0.00216 -0.00244 -0.00255 0.00059 -0.00334 114 3PY 0.00022 -0.00100 -0.00149 0.00078 -0.00135 115 3PZ -0.00156 -0.00163 -0.00155 -0.00044 -0.00421 116 4XX -0.00015 -0.00028 -0.00010 -0.00012 -0.00009 117 4YY 0.00011 0.00002 0.00000 0.00007 0.00002 118 4ZZ 0.00007 0.00021 0.00012 -0.00003 0.00005 119 4XY 0.00003 -0.00003 -0.00007 0.00003 -0.00003 120 4XZ -0.00016 -0.00017 -0.00011 -0.00004 -0.00013 121 4YZ 0.00008 -0.00003 -0.00002 -0.00008 0.00003 122 16 C 1S -0.00007 -0.00015 0.00016 -0.00019 0.00013 123 2S 0.00010 0.00022 -0.00047 0.00028 -0.00029 124 2PX -0.00083 -0.00070 -0.00005 0.00097 -0.00034 125 2PY 0.00088 0.00024 0.00087 0.00046 0.00121 126 2PZ -0.00015 -0.00057 0.00071 0.00033 0.00031 127 3S 0.00093 -0.00096 -0.00221 0.00136 -0.00108 128 3PX -0.00020 0.00005 0.00072 0.00043 -0.00008 129 3PY 0.00101 -0.00015 0.00041 0.00034 0.00099 130 3PZ -0.00032 -0.00046 -0.00079 0.00056 0.00042 131 4XX 0.00006 -0.00002 0.00029 -0.00003 0.00020 132 4YY -0.00003 -0.00001 -0.00013 0.00004 -0.00006 133 4ZZ -0.00002 0.00007 -0.00008 -0.00005 -0.00001 134 4XY -0.00014 -0.00017 -0.00015 0.00000 -0.00031 135 4XZ 0.00002 0.00004 0.00013 0.00003 0.00013 136 4YZ -0.00013 -0.00016 -0.00022 -0.00001 -0.00034 137 17 C 1S -0.00002 -0.00006 0.00009 -0.00010 0.00010 138 2S -0.00018 0.00000 -0.00022 0.00013 -0.00032 139 2PX -0.00036 -0.00026 -0.00020 0.00030 -0.00046 140 2PY 0.00003 0.00019 0.00000 0.00033 -0.00039 141 2PZ 0.00007 0.00005 0.00030 -0.00018 0.00025 142 3S -0.00020 -0.00018 -0.00025 0.00025 -0.00045 143 3PX 0.00005 -0.00008 -0.00009 0.00015 -0.00010 144 3PY -0.00008 -0.00003 0.00002 0.00011 -0.00014 145 3PZ 0.00031 0.00070 0.00040 -0.00019 0.00055 146 4XX 0.00011 0.00015 0.00005 -0.00004 0.00009 147 4YY -0.00004 -0.00002 -0.00002 0.00004 -0.00001 148 4ZZ -0.00006 -0.00011 -0.00002 -0.00001 -0.00008 149 4XY 0.00005 0.00009 0.00006 0.00003 0.00010 150 4XZ 0.00000 0.00002 -0.00001 -0.00001 0.00001 151 4YZ 0.00004 0.00005 0.00007 -0.00001 0.00014 152 18 H 1S -0.00057 -0.00013 -0.00142 -0.00012 -0.00138 153 2S -0.00071 -0.00027 -0.00157 -0.00022 -0.00097 154 19 H 1S -0.00022 -0.00044 -0.00008 -0.00002 -0.00032 155 2S -0.00054 -0.00122 -0.00036 0.00002 -0.00076 156 20 H 1S -0.00003 0.00133 0.00069 0.00089 0.00039 157 2S 0.00040 0.00199 0.00194 0.00025 0.00107 158 21 O 1S -0.00008 -0.00013 -0.00004 0.00008 -0.00026 159 2S 0.00020 0.00050 0.00010 -0.00009 0.00043 160 2PX 0.00213 0.00294 0.00182 -0.00038 0.00284 161 2PY -0.00038 -0.00045 -0.00005 -0.00050 0.00038 162 2PZ 0.00121 0.00256 0.00135 0.00024 0.00247 163 3S 0.00033 0.00020 0.00029 -0.00009 0.00175 164 3PX 0.00170 0.00220 0.00161 -0.00014 0.00270 165 3PY -0.00032 -0.00024 0.00005 -0.00039 0.00017 166 3PZ 0.00125 0.00236 0.00130 0.00010 0.00217 167 4XX -0.00007 -0.00004 -0.00010 0.00000 -0.00019 168 4YY 0.00003 0.00003 -0.00003 0.00002 -0.00004 169 4ZZ 0.00000 0.00006 0.00006 -0.00002 0.00009 170 4XY -0.00008 -0.00010 -0.00006 0.00001 -0.00010 171 4XZ -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 172 4YZ 0.00001 -0.00008 -0.00002 0.00000 -0.00002 173 22 O 1S -0.00004 -0.00001 -0.00015 0.00005 -0.00001 174 2S 0.00002 -0.00013 0.00016 -0.00009 -0.00012 175 2PX 0.00054 0.00076 -0.00013 -0.00057 -0.00042 176 2PY -0.00028 -0.00034 -0.00009 -0.00037 -0.00015 177 2PZ 0.00036 0.00076 -0.00041 0.00006 0.00012 178 3S 0.00028 0.00054 0.00179 -0.00028 0.00064 179 3PX 0.00044 0.00061 0.00022 -0.00049 -0.00019 180 3PY -0.00023 -0.00007 0.00013 -0.00034 -0.00002 181 3PZ 0.00026 0.00055 -0.00061 -0.00004 -0.00006 182 4XX -0.00002 -0.00001 -0.00006 0.00002 -0.00003 183 4YY -0.00002 -0.00005 -0.00008 0.00000 -0.00005 184 4ZZ -0.00003 -0.00004 -0.00008 -0.00001 -0.00009 185 4XY 0.00004 0.00003 0.00002 -0.00002 -0.00002 186 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 187 4YZ -0.00003 0.00000 -0.00006 0.00001 -0.00006 188 23 H 1S 0.00045 0.00057 0.00019 -0.00017 0.00046 189 2S 0.00082 0.00101 0.00050 -0.00026 0.00099 16 17 18 19 20 16 2 C 1S 2.05281 17 2S -0.06115 0.32266 18 2PX -0.00067 -0.00484 0.37617 19 2PY 0.00016 0.00179 -0.00118 0.41171 20 2PZ 0.00043 0.00531 -0.02998 -0.00110 0.38736 21 3S -0.16361 0.24865 0.02212 0.00971 -0.03213 22 3PX -0.00326 0.01739 0.17603 -0.00823 0.07817 23 3PY 0.00301 -0.01629 -0.00849 0.13863 -0.02025 24 3PZ 0.00460 -0.01540 0.06999 -0.00483 0.17786 25 4XX -0.01469 -0.00848 -0.00595 -0.00663 -0.00360 26 4YY -0.01701 -0.00296 0.00393 0.01231 -0.00059 27 4ZZ -0.01551 -0.00632 0.00562 -0.00920 -0.00129 28 4XY 0.00121 -0.00185 -0.00522 -0.00014 0.01185 29 4XZ 0.00467 -0.00969 -0.00106 0.00950 0.00189 30 4YZ -0.00186 0.00315 0.01100 -0.00152 -0.00882 31 3 C 1S 0.01789 -0.03601 0.05881 0.03616 -0.04278 32 2S -0.03359 0.06180 -0.11735 -0.07631 0.08489 33 2PX -0.05541 0.11785 -0.02454 -0.13330 0.23246 34 2PY -0.03745 0.07144 -0.12991 -0.04784 0.06098 35 2PZ 0.04324 -0.08946 0.19770 0.08078 -0.01795 36 3S -0.00871 0.03308 -0.13951 -0.04851 0.08656 37 3PX -0.01080 0.03268 0.02692 -0.05920 0.12139 38 3PY -0.00884 0.02406 -0.05563 -0.00107 0.01978 39 3PZ 0.00483 -0.01277 0.08428 0.03398 0.02276 40 4XX -0.00184 0.00293 0.01066 -0.00491 0.00686 41 4YY 0.00156 -0.00331 0.00170 0.01211 -0.00129 42 4ZZ 0.00016 -0.00112 -0.00202 -0.00118 -0.01315 43 4XY -0.00328 0.00656 -0.00341 0.00306 0.00812 44 4XZ 0.00426 -0.00793 0.00373 0.00651 -0.00039 45 4YZ 0.00305 -0.00599 0.00840 -0.00167 -0.00158 46 4 C 1S -0.00300 0.00560 -0.00464 -0.00164 0.01211 47 2S 0.00630 -0.01496 0.01225 0.00614 -0.03003 48 2PX 0.00822 -0.02139 0.00170 0.01053 -0.03104 49 2PY -0.00154 0.00384 -0.00260 0.00398 0.00718 50 2PZ -0.01169 0.03073 -0.04495 -0.00706 0.02369 51 3S 0.00719 -0.01552 0.00301 -0.01217 -0.07676 52 3PX 0.00449 -0.00888 0.00096 0.00721 -0.01254 53 3PY -0.00382 0.00834 -0.00361 0.00409 0.02185 54 3PZ -0.00787 0.01810 -0.04039 0.00938 0.01990 55 4XX -0.00121 0.00244 0.00006 -0.00208 0.00510 56 4YY 0.00061 -0.00140 0.00258 0.00167 -0.00211 57 4ZZ -0.00030 0.00014 -0.00511 -0.00111 -0.00087 58 4XY -0.00020 0.00066 -0.00119 0.00022 -0.00021 59 4XZ 0.00130 -0.00289 -0.00044 0.00296 -0.00896 60 4YZ 0.00048 -0.00129 0.00368 0.00170 -0.00027 61 5 C 1S -0.00257 0.00476 0.00007 0.00367 0.00691 62 2S 0.00458 -0.00827 -0.00433 -0.00673 -0.01714 63 2PX 0.00190 -0.00429 -0.00986 -0.00739 -0.01203 64 2PY -0.00371 0.00821 -0.02703 -0.01151 0.00320 65 2PZ -0.00740 0.01107 0.01629 0.02284 0.02532 66 3S 0.01322 -0.02238 0.01058 -0.02933 -0.01865 67 3PX 0.00115 -0.00178 -0.00279 -0.00153 -0.00389 68 3PY -0.00336 0.00706 -0.02429 -0.00838 -0.00271 69 3PZ -0.00484 0.00681 0.01215 0.02355 0.01111 70 4XX -0.00032 0.00038 0.00046 -0.00009 0.00093 71 4YY -0.00014 0.00031 -0.00079 0.00193 -0.00189 72 4ZZ 0.00031 -0.00054 0.00010 -0.00206 0.00072 73 4XY -0.00008 0.00038 -0.00044 -0.00106 0.00046 74 4XZ -0.00016 0.00034 0.00092 0.00084 0.00058 75 4YZ 0.00023 -0.00092 0.00142 0.00009 0.00001 76 6 C 1S -0.00333 0.00831 -0.00085 0.01243 0.00570 77 2S 0.00838 -0.01908 0.00082 -0.03365 -0.01608 78 2PX 0.00763 -0.02487 -0.00935 -0.03064 -0.03081 79 2PY -0.01158 0.02628 -0.00389 0.03311 0.00549 80 2PZ -0.00499 0.01551 -0.02240 0.01621 -0.00817 81 3S 0.00440 -0.01914 0.04506 -0.02585 -0.03704 82 3PX 0.00373 -0.01257 -0.00137 -0.01772 -0.03541 83 3PY -0.00192 0.00995 -0.00950 -0.00698 0.00496 84 3PZ -0.00475 0.01010 -0.04069 0.02572 -0.01552 85 4XX 0.00063 -0.00135 0.00749 -0.00232 0.00589 86 4YY -0.00180 0.00430 -0.00157 0.00956 0.00050 87 4ZZ 0.00070 -0.00116 -0.00444 -0.00252 -0.00436 88 4XY 0.00113 -0.00212 -0.00068 -0.00620 -0.00134 89 4XZ -0.00051 0.00101 0.00347 0.00104 0.00276 90 4YZ -0.00077 0.00144 -0.00200 0.00444 -0.00099 91 7 H 1S 0.01233 -0.02542 -0.01704 -0.04222 0.01380 92 2S 0.01533 -0.02619 -0.03430 -0.08483 0.03890 93 8 H 1S -0.06071 0.11256 0.14362 -0.13194 -0.17766 94 2S -0.01401 0.02575 0.13442 -0.11891 -0.16947 95 9 H 1S 0.01191 -0.02362 0.02305 0.03646 -0.01348 96 2S 0.01299 -0.02258 0.04378 0.07227 -0.00911 97 10 H 1S -0.00763 0.01920 -0.00655 -0.01492 0.03092 98 2S -0.01107 0.02878 -0.00420 -0.02120 0.07116 99 11 H 1S -0.00055 0.00017 0.00015 0.00254 0.00080 100 2S -0.00082 -0.00032 -0.00250 0.00695 -0.00615 101 12 H 1S -0.00869 0.01886 -0.00145 0.03545 0.00188 102 2S -0.01239 0.02562 -0.00867 0.07000 0.00354 103 13 H 1S -0.00115 0.00107 0.00302 -0.00057 0.00693 104 2S -0.00181 0.00204 0.01672 -0.00441 0.02169 105 14 H 1S 0.00169 -0.00354 -0.02399 0.00268 -0.02741 106 2S 0.00163 -0.00425 -0.01986 -0.00095 -0.02212 107 15 C 1S -0.00121 0.00225 -0.01345 0.00314 -0.00938 108 2S 0.00129 -0.00316 0.02801 -0.00531 0.02129 109 2PX 0.00529 -0.01225 0.08190 -0.01663 0.06104 110 2PY -0.00060 0.00090 0.00693 -0.00306 0.01111 111 2PZ 0.00284 -0.00690 0.06451 -0.01092 0.04863 112 3S 0.00734 -0.01229 0.06718 -0.01407 0.04967 113 3PX 0.00222 -0.00902 0.06086 -0.01039 0.04038 114 3PY -0.00212 0.00249 0.03103 -0.00141 0.02715 115 3PZ 0.00397 -0.00409 0.05273 -0.01631 0.05177 116 4XX -0.00019 0.00018 -0.00161 -0.00005 -0.00079 117 4YY -0.00003 0.00017 0.00101 0.00026 0.00091 118 4ZZ -0.00034 0.00050 -0.00149 -0.00004 -0.00061 119 4XY -0.00008 0.00078 -0.00070 -0.00030 0.00060 120 4XZ 0.00023 -0.00033 0.00178 -0.00061 0.00130 121 4YZ -0.00024 0.00067 -0.00186 0.00041 -0.00059 122 16 C 1S -0.00247 0.00390 -0.01077 -0.00027 -0.00437 123 2S 0.00405 -0.00797 0.02540 0.00107 0.01094 124 2PX 0.00643 -0.02262 0.02887 -0.00088 0.00096 125 2PY -0.00207 0.00525 -0.01533 -0.00124 -0.00987 126 2PZ 0.00276 -0.00598 0.00685 -0.00233 -0.01186 127 3S 0.00564 -0.01487 0.06308 0.00057 0.03620 128 3PX 0.00796 -0.01053 0.00784 -0.00183 -0.00069 129 3PY -0.00434 0.00910 -0.02291 -0.00273 -0.01586 130 3PZ 0.00217 -0.01290 0.03182 -0.00393 -0.00705 131 4XX -0.00108 0.00173 -0.00805 -0.00030 -0.00437 132 4YY 0.00005 -0.00074 0.00338 0.00025 0.00152 133 4ZZ -0.00020 -0.00025 0.00147 0.00029 0.00027 134 4XY -0.00014 0.00029 0.00409 -0.00084 0.00401 135 4XZ 0.00051 -0.00110 -0.00235 0.00044 -0.00207 136 4YZ 0.00042 -0.00067 0.00565 -0.00084 0.00502 137 17 C 1S -0.00041 0.00056 -0.00205 -0.00099 -0.00039 138 2S 0.00096 -0.00225 0.00628 0.00078 0.00210 139 2PX 0.00107 -0.00265 0.00581 0.00134 0.00229 140 2PY -0.00163 0.00251 0.00005 -0.00252 0.00482 141 2PZ 0.00023 0.00003 -0.00656 0.00066 -0.00834 142 3S 0.00170 -0.00309 0.01022 0.00742 0.00092 143 3PX -0.00050 0.00093 0.00026 0.00261 0.00254 144 3PY -0.00065 0.00162 0.00013 -0.00125 0.00160 145 3PZ -0.00063 0.00159 -0.00951 0.00083 -0.00779 146 4XX -0.00026 0.00081 -0.00170 -0.00020 -0.00046 147 4YY 0.00015 -0.00053 0.00084 -0.00008 0.00036 148 4ZZ 0.00006 -0.00027 0.00087 -0.00010 0.00005 149 4XY -0.00001 -0.00032 -0.00117 0.00028 -0.00141 150 4XZ 0.00001 -0.00008 0.00033 -0.00027 0.00043 151 4YZ 0.00009 -0.00010 -0.00136 0.00032 -0.00175 152 18 H 1S 0.00195 -0.00599 0.03032 -0.00076 0.02249 153 2S 0.00053 -0.00296 0.02552 -0.00554 0.00802 154 19 H 1S 0.00060 -0.00123 0.00328 0.00015 -0.00037 155 2S 0.00073 -0.00222 0.00884 -0.00377 0.00543 156 20 H 1S 0.00030 -0.00027 -0.00340 -0.00131 -0.00179 157 2S 0.00056 0.00036 -0.02841 -0.00218 -0.01952 158 21 O 1S 0.00007 0.00040 0.00321 -0.00044 0.00289 159 2S 0.00022 -0.00139 -0.00582 0.00008 -0.00443 160 2PX -0.00257 0.00625 -0.04653 0.00751 -0.03390 161 2PY 0.00134 0.00019 0.00321 -0.00220 0.00072 162 2PZ -0.00130 0.00360 -0.03070 0.00291 -0.02131 163 3S -0.00154 -0.00180 -0.02325 0.00516 -0.02647 164 3PX -0.00267 0.00525 -0.04323 0.00920 -0.03500 165 3PY 0.00133 -0.00033 0.00295 -0.00126 0.00079 166 3PZ -0.00124 0.00378 -0.02748 0.00259 -0.01863 167 4XX 0.00020 -0.00021 0.00302 -0.00081 0.00285 168 4YY 0.00010 -0.00004 0.00051 -0.00014 0.00092 169 4ZZ 0.00020 -0.00016 -0.00120 -0.00023 -0.00083 170 4XY 0.00008 -0.00015 0.00130 -0.00021 0.00124 171 4XZ 0.00000 0.00000 0.00049 -0.00007 0.00042 172 4YZ -0.00005 0.00012 -0.00006 0.00018 -0.00001 173 22 O 1S 0.00051 -0.00201 0.00348 0.00093 0.00061 174 2S -0.00189 0.00462 -0.00390 -0.00300 0.00148 175 2PX -0.00395 0.01583 -0.00884 -0.00282 0.00937 176 2PY 0.00091 0.00376 -0.00008 0.00133 -0.00069 177 2PZ -0.00008 0.00013 0.00217 0.00147 0.00863 178 3S -0.00039 0.01149 -0.03957 -0.00330 -0.01485 179 3PX -0.00273 0.01327 -0.01518 0.00003 0.00298 180 3PY 0.00105 0.00295 -0.00386 0.00040 -0.00128 181 3PZ -0.00115 0.00086 0.00655 0.00071 0.00989 182 4XX 0.00002 -0.00078 0.00221 -0.00013 0.00087 183 4YY -0.00031 0.00001 0.00127 -0.00017 0.00115 184 4ZZ -0.00038 0.00005 0.00087 -0.00064 0.00156 185 4XY -0.00007 0.00077 -0.00047 -0.00026 0.00047 186 4XZ -0.00014 -0.00012 0.00004 0.00000 -0.00025 187 4YZ -0.00002 -0.00031 0.00143 -0.00017 0.00102 188 23 H 1S -0.00113 0.00322 -0.00734 -0.00013 -0.00203 189 2S -0.00252 0.00657 -0.01859 0.00028 -0.00619 21 22 23 24 25 21 3S 0.25656 22 3PX 0.00072 0.11425 23 3PY 0.00376 -0.01402 0.06131 24 3PZ -0.01303 0.07213 -0.01164 0.10686 25 4XX -0.00534 -0.00360 -0.00029 -0.00246 0.00089 26 4YY -0.00285 0.00131 0.00283 0.00071 -0.00026 27 4ZZ -0.00292 0.00168 -0.00273 0.00090 0.00023 28 4XY -0.00409 0.00105 0.00035 0.00383 0.00017 29 4XZ -0.00850 -0.00039 0.00284 0.00096 0.00003 30 4YZ 0.00630 0.00273 0.00069 -0.00135 0.00009 31 3 C 1S 0.01598 0.00363 0.00584 0.00601 -0.00147 32 2S 0.01393 -0.02779 -0.00944 0.00698 0.00240 33 2PX 0.05873 0.04697 -0.08920 0.09707 -0.00836 34 2PY 0.10049 -0.05575 0.00788 0.00444 0.00444 35 2PZ -0.03813 0.06961 0.03350 0.03897 -0.00520 36 3S -0.03625 -0.02661 0.00314 -0.00406 0.00430 37 3PX -0.00300 0.04589 -0.04759 0.05838 -0.00529 38 3PY 0.01576 -0.01747 0.00516 -0.00579 0.00215 39 3PZ 0.00460 0.03440 0.00167 0.03247 -0.00486 40 4XX 0.00412 0.00713 -0.00295 0.00630 -0.00012 41 4YY -0.00595 0.00101 0.00322 -0.00069 -0.00029 42 4ZZ 0.00237 -0.00480 0.00097 -0.00673 0.00026 43 4XY 0.00374 0.00049 -0.00002 0.00249 -0.00035 44 4XZ -0.00647 0.00182 0.00309 0.00093 0.00016 45 4YZ -0.00421 0.00312 0.00026 0.00118 -0.00002 46 4 C 1S 0.00530 -0.00017 -0.00383 0.00916 -0.00043 47 2S -0.00812 -0.00286 0.00836 -0.01796 0.00034 48 2PX -0.02615 -0.00636 0.02656 -0.02728 0.00013 49 2PY -0.00988 0.00896 0.00611 0.00246 -0.00023 50 2PZ -0.00231 -0.00251 -0.03110 -0.00545 -0.00106 51 3S 0.01487 -0.02179 0.01664 -0.04067 0.00231 52 3PX -0.00589 -0.00425 0.01381 -0.01033 -0.00008 53 3PY 0.01042 0.00545 0.00612 0.01120 -0.00015 54 3PZ -0.00916 -0.00446 -0.00845 -0.00608 -0.00003 55 4XX 0.00178 0.00130 -0.00286 0.00258 -0.00017 56 4YY -0.00262 0.00108 0.00003 -0.00048 -0.00016 57 4ZZ 0.00043 -0.00257 0.00170 -0.00163 0.00036 58 4XY 0.00113 -0.00076 -0.00091 0.00027 0.00003 59 4XZ -0.00249 -0.00172 0.00211 -0.00481 0.00028 60 4YZ 0.00106 0.00098 0.00183 0.00150 -0.00006 61 5 C 1S 0.01064 0.00079 0.00347 0.00462 0.00005 62 2S -0.02111 -0.00311 -0.00634 -0.01235 -0.00012 63 2PX -0.01033 -0.00921 -0.01593 -0.00414 -0.00037 64 2PY 0.01830 -0.01841 -0.00772 -0.00358 0.00090 65 2PZ 0.07927 -0.00127 0.02532 0.04077 -0.00046 66 3S -0.05520 0.00753 -0.02595 -0.01093 -0.00131 67 3PX -0.00628 -0.00305 -0.00816 -0.00188 -0.00050 68 3PY 0.01614 -0.01527 -0.00140 -0.00532 0.00099 69 3PZ 0.03890 0.00163 0.01602 0.02189 -0.00037 70 4XX 0.00339 -0.00055 0.00108 0.00127 0.00006 71 4YY 0.00114 -0.00065 0.00177 -0.00157 0.00003 72 4ZZ -0.00281 0.00070 -0.00240 0.00055 -0.00003 73 4XY 0.00081 -0.00028 -0.00118 0.00067 0.00002 74 4XZ 0.00035 0.00122 -0.00038 0.00105 -0.00008 75 4YZ 0.00125 -0.00014 0.00088 0.00143 0.00004 76 6 C 1S -0.00554 0.00904 0.00497 -0.00598 0.00019 77 2S -0.01879 -0.00954 -0.01899 -0.00240 -0.00032 78 2PX 0.04541 -0.04821 0.01780 0.00090 0.00279 79 2PY 0.09053 -0.00127 0.04908 -0.00082 0.00093 80 2PZ -0.01678 -0.00249 0.00510 -0.03635 0.00158 81 3S -0.00758 0.00838 -0.01416 0.00348 -0.00021 82 3PX 0.03265 -0.02687 0.01663 -0.00982 0.00286 83 3PY 0.02593 -0.00429 0.00657 -0.00402 -0.00012 84 3PZ 0.00839 -0.02531 0.01539 -0.02805 0.00127 85 4XX -0.00122 0.00517 -0.00041 0.00467 0.00010 86 4YY 0.00659 -0.00046 0.00486 -0.00048 -0.00016 87 4ZZ -0.00367 -0.00272 -0.00244 -0.00324 0.00000 88 4XY -0.00410 0.00058 -0.00242 -0.00134 0.00022 89 4XZ 0.00095 0.00322 0.00017 0.00196 0.00001 90 4YZ 0.00243 -0.00179 0.00132 -0.00002 -0.00009 91 7 H 1S -0.06009 0.00552 -0.01937 -0.00275 0.00075 92 2S -0.06802 0.00751 -0.03689 0.00207 0.00170 93 8 H 1S 0.11844 0.03332 -0.04137 -0.05513 -0.00081 94 2S 0.05629 0.02188 -0.02824 -0.04607 0.00146 95 9 H 1S -0.06220 0.01726 0.00542 -0.00750 -0.00163 96 2S -0.05663 0.02678 0.00845 -0.00033 -0.00336 97 10 H 1S 0.01804 0.00338 -0.02724 0.01761 -0.00084 98 2S 0.02601 0.01118 -0.03701 0.04018 -0.00259 99 11 H 1S 0.01826 -0.00493 0.01325 0.00156 0.00054 100 2S 0.02670 -0.01263 0.02034 -0.00396 0.00084 101 12 H 1S 0.05549 -0.00103 0.03133 0.00053 -0.00040 102 2S 0.06321 -0.00480 0.04720 -0.00118 -0.00029 103 13 H 1S 0.02282 -0.00289 -0.00355 0.01715 -0.00044 104 2S 0.02058 0.00987 -0.00587 0.02719 -0.00034 105 14 H 1S -0.01508 -0.01275 0.00281 -0.02965 0.00091 106 2S -0.01585 -0.00780 0.00271 -0.02333 0.00176 107 15 C 1S 0.00421 -0.01005 0.00361 -0.00704 -0.00026 108 2S 0.00146 0.01760 -0.00504 0.01762 0.00026 109 2PX -0.04814 0.08046 -0.02186 0.04684 0.00165 110 2PY -0.00385 0.00935 0.00213 0.01204 0.00117 111 2PZ -0.02721 0.05954 -0.00929 0.04310 0.00052 112 3S -0.02774 0.05180 -0.01989 0.03788 0.00050 113 3PX -0.02074 0.05030 -0.01284 0.03651 0.00035 114 3PY -0.00003 0.02719 0.00280 0.02155 0.00048 115 3PZ -0.03122 0.05470 -0.01452 0.03656 0.00039 116 4XX -0.00085 -0.00076 -0.00037 0.00028 -0.00007 117 4YY -0.00061 0.00139 0.00020 -0.00004 0.00004 118 4ZZ 0.00140 -0.00155 0.00022 -0.00090 -0.00004 119 4XY -0.00014 -0.00058 -0.00129 -0.00035 -0.00032 120 4XZ -0.00303 0.00236 -0.00151 0.00052 -0.00006 121 4YZ 0.00105 -0.00173 -0.00033 -0.00089 -0.00033 122 16 C 1S 0.01009 -0.01204 -0.00300 -0.00439 -0.00075 123 2S -0.02308 0.02809 0.00305 0.00770 0.00111 124 2PX 0.00199 0.02417 0.01869 0.02037 0.00708 125 2PY 0.01383 -0.01782 -0.00547 -0.01508 -0.00107 126 2PZ -0.01921 0.01821 0.00935 -0.00313 0.00564 127 3S -0.00902 0.05217 0.01645 0.03294 0.00254 128 3PX -0.00672 0.01415 0.01019 0.00570 0.00454 129 3PY 0.01456 -0.01939 -0.00091 -0.01521 -0.00097 130 3PZ -0.00454 0.02113 0.01173 0.00889 0.00404 131 4XX -0.00151 -0.00382 0.00110 -0.00487 0.00029 132 4YY 0.00115 0.00122 -0.00034 0.00193 -0.00010 133 4ZZ 0.00142 -0.00005 -0.00046 0.00117 -0.00015 134 4XY -0.00160 0.00390 -0.00159 0.00267 -0.00006 135 4XZ 0.00122 -0.00223 0.00157 -0.00114 0.00029 136 4YZ -0.00210 0.00508 -0.00030 0.00390 0.00000 137 17 C 1S 0.00370 -0.00285 -0.00063 -0.00011 -0.00015 138 2S -0.00762 0.00628 0.00236 0.00235 0.00038 139 2PX -0.01488 0.00772 0.00546 0.00130 0.00047 140 2PY 0.01445 -0.00477 -0.00391 0.00647 -0.00041 141 2PZ -0.00496 -0.00515 0.00099 -0.00883 -0.00023 142 3S -0.00882 0.00885 0.00508 0.00284 0.00050 143 3PX -0.00099 0.00089 0.00208 0.00158 -0.00004 144 3PY -0.00169 0.00121 -0.00243 -0.00050 -0.00017 145 3PZ 0.00601 -0.01060 -0.00094 -0.00697 -0.00069 146 4XX 0.00253 -0.00193 -0.00058 -0.00029 -0.00015 147 4YY 0.00038 0.00040 -0.00019 0.00048 0.00005 148 4ZZ -0.00298 0.00152 0.00060 -0.00027 0.00009 149 4XY 0.00191 -0.00186 0.00113 -0.00075 0.00007 150 4XZ 0.00113 -0.00010 -0.00045 0.00044 -0.00001 151 4YZ -0.00211 -0.00027 0.00093 -0.00246 0.00010 152 18 H 1S -0.00677 0.02243 -0.00118 0.02147 -0.00106 153 2S 0.00142 0.01162 -0.00589 0.01455 -0.00189 154 19 H 1S -0.01304 0.00592 0.00280 -0.00209 0.00037 155 2S -0.02034 0.01431 0.00250 0.00189 0.00102 156 20 H 1S 0.00438 -0.00435 0.00206 -0.00218 0.00109 157 2S 0.00369 -0.02073 0.00447 -0.01783 0.00137 158 21 O 1S -0.00680 0.00439 -0.00254 0.00089 -0.00001 159 2S 0.01604 -0.00922 0.00652 0.00041 0.00014 160 2PX 0.03357 -0.04756 0.01537 -0.02841 -0.00055 161 2PY -0.02509 0.01525 -0.00645 -0.01236 -0.00006 162 2PZ 0.01773 -0.02879 0.00150 -0.02857 -0.00080 163 3S 0.02762 -0.02817 0.00833 -0.01346 -0.00043 164 3PX 0.02824 -0.04359 0.01312 -0.02806 -0.00051 165 3PY -0.02021 0.01181 -0.00428 -0.00866 0.00005 166 3PZ 0.01696 -0.02610 0.00304 -0.02361 -0.00058 167 4XX -0.00092 0.00276 -0.00079 0.00208 0.00003 168 4YY 0.00042 0.00014 0.00029 0.00111 0.00003 169 4ZZ -0.00047 -0.00078 0.00022 -0.00084 0.00007 170 4XY -0.00143 0.00173 -0.00056 0.00089 0.00004 171 4XZ -0.00074 0.00072 -0.00021 0.00009 -0.00001 172 4YZ 0.00016 -0.00016 0.00000 0.00038 -0.00004 173 22 O 1S 0.00047 0.00122 0.00509 0.00200 0.00022 174 2S -0.00838 0.00287 -0.01131 -0.00356 -0.00047 175 2PX 0.01491 -0.00655 -0.02171 0.00859 -0.00330 176 2PY -0.05042 0.02110 0.00455 -0.01446 0.00011 177 2PZ 0.05310 -0.01865 -0.01419 0.02397 -0.00194 178 3S 0.00572 -0.02427 -0.01791 -0.02019 -0.00092 179 3PX 0.01424 -0.01211 -0.01653 0.00232 -0.00284 180 3PY -0.03374 0.01198 0.00199 -0.01123 0.00005 181 3PZ 0.03704 -0.01070 -0.01248 0.01921 -0.00217 182 4XX 0.00005 0.00167 0.00037 0.00148 0.00019 183 4YY -0.00286 0.00202 0.00047 0.00018 0.00001 184 4ZZ -0.00033 0.00071 -0.00026 0.00089 -0.00011 185 4XY 0.00000 0.00000 -0.00088 0.00005 -0.00012 186 4XZ 0.00114 -0.00050 0.00015 0.00025 0.00005 187 4YZ 0.00178 0.00034 -0.00047 0.00178 0.00000 188 23 H 1S 0.01391 -0.00889 -0.00351 -0.00090 -0.00060 189 2S 0.02350 -0.01995 -0.00502 -0.00510 -0.00128 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00013 0.00083 28 4XY -0.00001 -0.00026 0.00099 29 4XZ 0.00046 -0.00020 0.00021 0.00070 30 4YZ -0.00013 0.00001 -0.00045 -0.00026 0.00115 31 3 C 1S 0.00125 -0.00027 -0.00377 0.00329 0.00339 32 2S -0.00337 0.00036 0.00670 -0.00644 -0.00643 33 2PX -0.00194 0.00251 0.00287 -0.00351 -0.00897 34 2PY -0.01302 0.00171 -0.00162 -0.00715 0.00153 35 2PZ 0.00261 0.01004 -0.00839 -0.00089 0.00098 36 3S -0.00308 -0.00186 0.00934 -0.00397 -0.00720 37 3PX 0.00045 0.00256 0.00071 -0.00067 -0.00550 38 3PY -0.00425 -0.00097 0.00012 -0.00157 0.00055 39 3PZ 0.00204 0.00456 -0.00458 -0.00057 -0.00154 40 4XX -0.00020 0.00006 -0.00001 -0.00006 0.00041 41 4YY 0.00092 -0.00041 0.00024 0.00056 -0.00026 42 4ZZ -0.00037 0.00025 -0.00058 -0.00016 0.00036 43 4XY 0.00017 -0.00025 0.00030 -0.00001 -0.00030 44 4XZ 0.00025 -0.00009 0.00014 0.00046 0.00012 45 4YZ 0.00004 0.00045 -0.00013 -0.00005 0.00013 46 4 C 1S 0.00075 -0.00151 0.00087 0.00071 -0.00020 47 2S -0.00153 0.00288 -0.00182 -0.00155 0.00058 48 2PX -0.00128 0.00379 -0.00115 -0.00124 -0.00009 49 2PY 0.00121 -0.00200 0.00248 0.00119 0.00028 50 2PZ 0.00370 -0.00716 0.00424 0.00610 -0.00038 51 3S -0.00399 0.00338 -0.00242 -0.00263 0.00289 52 3PX -0.00061 0.00175 -0.00045 -0.00052 -0.00005 53 3PY -0.00005 -0.00090 0.00186 0.00024 -0.00020 54 3PZ 0.00168 -0.00436 0.00299 0.00300 -0.00073 55 4XX 0.00007 -0.00014 0.00008 0.00013 -0.00011 56 4YY 0.00035 -0.00005 0.00001 0.00018 -0.00009 57 4ZZ -0.00034 0.00003 0.00009 -0.00023 0.00004 58 4XY -0.00002 -0.00014 0.00001 0.00004 0.00002 59 4XZ 0.00008 -0.00019 -0.00002 0.00025 0.00032 60 4YZ 0.00012 0.00018 -0.00008 -0.00012 -0.00006 61 5 C 1S -0.00022 -0.00037 -0.00004 -0.00011 0.00025 62 2S 0.00042 0.00057 0.00034 0.00023 -0.00077 63 2PX -0.00061 0.00080 -0.00021 -0.00007 -0.00113 64 2PY -0.00187 0.00044 -0.00036 -0.00072 -0.00088 65 2PZ 0.00048 -0.00075 -0.00148 -0.00007 0.00026 66 3S 0.00205 0.00174 -0.00005 0.00077 -0.00318 67 3PX 0.00006 0.00034 -0.00004 0.00016 -0.00059 68 3PY -0.00212 0.00059 -0.00040 -0.00102 -0.00073 69 3PZ 0.00055 -0.00067 -0.00152 0.00002 0.00044 70 4XX 0.00001 -0.00005 0.00002 -0.00003 0.00019 71 4YY -0.00009 0.00000 0.00010 -0.00001 -0.00001 72 4ZZ 0.00003 0.00004 -0.00020 0.00001 -0.00010 73 4XY -0.00001 -0.00009 0.00008 0.00002 0.00000 74 4XZ -0.00005 0.00005 -0.00009 0.00004 -0.00036 75 4YZ -0.00008 0.00019 -0.00027 -0.00019 0.00005 76 6 C 1S -0.00098 -0.00020 0.00170 0.00012 -0.00115 77 2S 0.00212 0.00062 -0.00348 -0.00018 0.00232 78 2PX 0.00150 -0.00070 0.00043 -0.00170 0.01013 79 2PY -0.00419 -0.00060 0.00554 -0.00007 -0.00206 80 2PZ -0.00322 -0.00128 0.00752 0.00064 0.00060 81 3S 0.00142 0.00107 -0.00611 -0.00055 0.00394 82 3PX -0.00086 -0.00047 0.00122 -0.00128 0.00658 83 3PY -0.00096 -0.00006 0.00301 0.00019 -0.00120 84 3PZ -0.00088 -0.00188 0.00405 0.00058 0.00139 85 4XX 0.00005 -0.00004 0.00036 0.00002 0.00032 86 4YY -0.00006 -0.00025 0.00013 0.00009 -0.00010 87 4ZZ 0.00001 0.00015 -0.00015 0.00001 -0.00047 88 4XY -0.00029 0.00018 0.00008 -0.00005 -0.00023 89 4XZ -0.00021 -0.00002 0.00009 0.00004 0.00000 90 4YZ 0.00022 -0.00017 -0.00031 0.00004 0.00002 91 7 H 1S 0.00191 0.00083 0.00559 0.00009 -0.00683 92 2S -0.00137 0.00182 0.00598 -0.00040 -0.00742 93 8 H 1S -0.00373 0.00385 -0.00858 -0.00847 0.01053 94 2S -0.00333 0.00513 -0.00839 -0.00616 0.01026 95 9 H 1S 0.00783 -0.00249 0.00409 0.00314 -0.00321 96 2S 0.00863 -0.00301 0.00226 0.00472 -0.00243 97 10 H 1S 0.00034 -0.00159 0.00033 0.00071 -0.00078 98 2S 0.00083 -0.00110 0.00077 0.00077 -0.00269 99 11 H 1S 0.00014 -0.00006 -0.00021 -0.00034 0.00121 100 2S 0.00001 -0.00013 -0.00003 -0.00057 0.00300 101 12 H 1S -0.00129 -0.00074 0.00159 0.00028 -0.00095 102 2S -0.00120 -0.00173 0.00224 0.00049 -0.00046 103 13 H 1S -0.00031 0.00065 -0.00137 -0.00029 -0.00142 104 2S -0.00066 0.00067 -0.00145 -0.00047 -0.00125 105 14 H 1S -0.00021 -0.00072 0.00055 0.00140 0.00080 106 2S -0.00024 -0.00162 0.00130 0.00157 0.00161 107 15 C 1S -0.00007 -0.00015 -0.00016 -0.00019 -0.00013 108 2S 0.00010 0.00022 0.00047 0.00028 0.00029 109 2PX -0.00083 -0.00070 0.00005 0.00097 0.00034 110 2PY -0.00088 -0.00024 0.00087 -0.00046 0.00120 111 2PZ -0.00015 -0.00057 -0.00071 0.00033 -0.00031 112 3S 0.00093 -0.00096 0.00221 0.00136 0.00109 113 3PX -0.00020 0.00005 -0.00072 0.00043 0.00008 114 3PY -0.00101 0.00015 0.00041 -0.00034 0.00099 115 3PZ -0.00032 -0.00046 0.00079 0.00056 -0.00042 116 4XX 0.00006 -0.00002 -0.00029 -0.00003 -0.00020 117 4YY -0.00003 -0.00001 0.00013 0.00004 0.00006 118 4ZZ -0.00002 0.00007 0.00008 -0.00005 0.00001 119 4XY 0.00014 0.00017 -0.00015 0.00000 -0.00031 120 4XZ 0.00002 0.00004 -0.00013 0.00003 -0.00013 121 4YZ 0.00013 0.00016 -0.00022 0.00001 -0.00034 122 16 C 1S 0.00017 -0.00029 -0.00024 -0.00045 -0.00083 123 2S -0.00047 0.00015 0.00056 0.00114 0.00127 124 2PX -0.00346 -0.00342 0.00303 0.00059 0.00509 125 2PY 0.00086 -0.00003 -0.00035 -0.00017 -0.00133 126 2PZ -0.00175 -0.00310 0.00278 -0.00062 0.00437 127 3S -0.00246 0.00026 0.00121 0.00040 0.00315 128 3PX -0.00217 -0.00243 0.00255 0.00059 0.00334 129 3PY -0.00022 0.00100 -0.00149 -0.00078 -0.00135 130 3PZ -0.00157 -0.00162 0.00156 -0.00044 0.00421 131 4XX -0.00015 -0.00028 0.00011 -0.00012 0.00009 132 4YY 0.00011 0.00002 0.00000 0.00007 -0.00002 133 4ZZ 0.00007 0.00021 -0.00012 -0.00003 -0.00005 134 4XY -0.00003 0.00003 -0.00007 -0.00003 -0.00003 135 4XZ -0.00016 -0.00017 0.00011 -0.00004 0.00013 136 4YZ -0.00008 0.00003 -0.00002 0.00008 0.00003 137 17 C 1S -0.00002 -0.00006 -0.00009 -0.00010 -0.00010 138 2S -0.00018 0.00000 0.00022 0.00013 0.00032 139 2PX -0.00037 -0.00026 0.00020 0.00030 0.00046 140 2PY -0.00002 -0.00020 0.00000 -0.00033 -0.00039 141 2PZ 0.00007 0.00005 -0.00030 -0.00018 -0.00025 142 3S -0.00020 -0.00018 0.00025 0.00025 0.00045 143 3PX 0.00005 -0.00008 0.00009 0.00015 0.00010 144 3PY 0.00008 0.00003 0.00002 -0.00011 -0.00014 145 3PZ 0.00032 0.00070 -0.00040 -0.00019 -0.00055 146 4XX 0.00011 0.00015 -0.00005 -0.00004 -0.00009 147 4YY -0.00004 -0.00002 0.00002 0.00004 0.00001 148 4ZZ -0.00006 -0.00011 0.00002 -0.00001 0.00008 149 4XY -0.00005 -0.00009 0.00006 -0.00003 0.00010 150 4XZ 0.00000 0.00002 0.00001 -0.00001 -0.00001 151 4YZ -0.00004 -0.00005 0.00007 0.00001 0.00014 152 18 H 1S -0.00003 0.00133 -0.00069 0.00089 -0.00039 153 2S 0.00040 0.00199 -0.00194 0.00025 -0.00107 154 19 H 1S -0.00022 -0.00044 0.00008 -0.00002 0.00032 155 2S -0.00054 -0.00122 0.00036 0.00002 0.00077 156 20 H 1S -0.00057 -0.00012 0.00142 -0.00012 0.00138 157 2S -0.00071 -0.00026 0.00158 -0.00021 0.00097 158 21 O 1S -0.00004 -0.00001 0.00015 0.00005 0.00001 159 2S 0.00002 -0.00013 -0.00016 -0.00009 0.00012 160 2PX 0.00054 0.00076 0.00013 -0.00057 0.00042 161 2PY 0.00028 0.00033 -0.00009 0.00037 -0.00015 162 2PZ 0.00036 0.00076 0.00041 0.00006 -0.00012 163 3S 0.00028 0.00054 -0.00179 -0.00028 -0.00064 164 3PX 0.00043 0.00061 -0.00022 -0.00049 0.00019 165 3PY 0.00023 0.00007 0.00013 0.00034 -0.00002 166 3PZ 0.00026 0.00055 0.00061 -0.00004 0.00006 167 4XX -0.00002 -0.00001 0.00006 0.00002 0.00003 168 4YY -0.00002 -0.00005 0.00008 0.00000 0.00005 169 4ZZ -0.00003 -0.00004 0.00008 -0.00001 0.00009 170 4XY -0.00004 -0.00003 0.00002 0.00002 -0.00002 171 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 172 4YZ 0.00003 0.00000 -0.00006 -0.00001 -0.00006 173 22 O 1S -0.00008 -0.00013 0.00004 0.00008 0.00026 174 2S 0.00020 0.00050 -0.00010 -0.00009 -0.00043 175 2PX 0.00213 0.00293 -0.00182 -0.00038 -0.00284 176 2PY 0.00037 0.00045 -0.00005 0.00050 0.00038 177 2PZ 0.00122 0.00256 -0.00135 0.00024 -0.00248 178 3S 0.00033 0.00020 -0.00029 -0.00009 -0.00175 179 3PX 0.00171 0.00220 -0.00161 -0.00014 -0.00270 180 3PY 0.00032 0.00024 0.00005 0.00039 0.00017 181 3PZ 0.00126 0.00235 -0.00131 0.00010 -0.00218 182 4XX -0.00007 -0.00004 0.00010 0.00000 0.00019 183 4YY 0.00003 0.00003 0.00003 0.00002 0.00004 184 4ZZ 0.00000 0.00006 -0.00006 -0.00002 -0.00009 185 4XY 0.00008 0.00010 -0.00006 -0.00001 -0.00010 186 4XZ -0.00001 -0.00004 0.00002 -0.00003 0.00003 187 4YZ -0.00001 0.00008 -0.00002 0.00000 -0.00002 188 23 H 1S 0.00045 0.00057 -0.00019 -0.00017 -0.00046 189 2S 0.00082 0.00101 -0.00050 -0.00026 -0.00099 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.05965 0.32425 33 2PX -0.00414 0.01119 0.36204 34 2PY 0.00257 0.00172 0.02590 0.40928 35 2PZ 0.00103 0.00608 -0.04101 0.00840 0.38253 36 3S -0.20721 0.29459 -0.02449 -0.00117 -0.04149 37 3PX 0.00600 -0.00897 0.19056 -0.02033 0.02342 38 3PY -0.01100 -0.00750 -0.00671 0.13640 -0.02346 39 3PZ 0.00493 -0.00450 0.04801 -0.00971 0.17151 40 4XX -0.01152 -0.01222 0.00694 0.00508 -0.00255 41 4YY -0.01805 0.00132 -0.00439 -0.02160 -0.00224 42 4ZZ -0.01387 -0.00723 -0.00710 0.01087 0.00465 43 4XY -0.00183 0.00408 0.00835 -0.00240 -0.00372 44 4XZ 0.00227 -0.00531 -0.00634 -0.00468 0.00027 45 4YZ -0.00065 0.00147 -0.00302 -0.00261 0.01125 46 4 C 1S 0.01270 -0.02331 0.02057 -0.02971 -0.05311 47 2S -0.02437 0.04045 -0.04261 0.05663 0.10947 48 2PX -0.01613 0.03263 0.00571 0.02539 0.08329 49 2PY 0.02396 -0.05044 0.02072 -0.03225 -0.11262 50 2PZ 0.06444 -0.13794 0.09462 -0.12299 -0.23645 51 3S 0.00631 0.02103 -0.08135 0.10637 0.09430 52 3PX -0.00244 0.01304 0.00479 0.01306 0.03816 53 3PY 0.00726 -0.01364 0.01627 0.00155 -0.04913 54 3PZ 0.01105 -0.04266 0.03230 -0.05374 -0.12049 55 4XX 0.00189 -0.00440 0.00724 -0.00163 -0.00423 56 4YY 0.00079 -0.00224 0.00074 -0.00998 -0.00267 57 4ZZ -0.00457 0.00841 -0.00562 0.00742 0.00144 58 4XY 0.00116 -0.00205 -0.00152 0.00093 -0.00349 59 4XZ 0.00269 -0.00552 -0.00796 -0.00347 -0.00552 60 4YZ -0.00412 0.00773 -0.00365 -0.00357 0.00853 61 5 C 1S -0.00198 0.00435 -0.00327 0.00937 0.00510 62 2S 0.00480 -0.00996 0.00552 -0.01910 -0.01659 63 2PX 0.00163 -0.00340 0.00493 -0.00365 -0.00253 64 2PY -0.01003 0.02610 -0.00168 0.03468 0.03194 65 2PZ -0.00325 0.01489 -0.00472 0.00813 0.02357 66 3S -0.00402 -0.01079 0.03959 -0.07528 -0.00557 67 3PX -0.00051 -0.00437 0.00676 -0.00925 -0.00086 68 3PY -0.00567 0.01790 -0.00685 0.05110 0.02280 69 3PZ 0.00103 0.00714 -0.00969 0.00261 0.01827 70 4XX -0.00041 0.00107 -0.00144 0.00084 0.00019 71 4YY -0.00060 0.00089 -0.00251 0.00209 0.00062 72 4ZZ 0.00016 -0.00083 0.00253 -0.00140 0.00068 73 4XY 0.00031 -0.00058 -0.00061 -0.00065 -0.00299 74 4XZ 0.00007 0.00006 0.00204 -0.00060 0.00218 75 4YZ -0.00156 0.00352 -0.00251 0.00466 0.00737 76 6 C 1S -0.00481 0.00619 -0.00412 0.01019 -0.00183 77 2S 0.00619 -0.01972 0.01194 -0.02854 -0.00006 78 2PX -0.00411 0.01191 -0.08928 0.02634 -0.03455 79 2PY -0.01019 0.02854 -0.02637 0.03709 -0.01338 80 2PZ -0.00184 -0.00003 -0.03461 0.01349 -0.06749 81 3S 0.03169 -0.03069 -0.01485 -0.03082 0.03334 82 3PX -0.00253 0.00856 -0.08130 0.03009 -0.02873 83 3PY -0.01277 0.00823 0.01349 -0.01081 -0.02534 84 3PZ -0.00220 0.00372 -0.03865 0.01514 -0.05355 85 4XX -0.00044 -0.00056 -0.00090 -0.00064 -0.00093 86 4YY -0.00089 0.00058 -0.00192 0.00135 -0.00064 87 4ZZ -0.00051 0.00010 0.00231 -0.00092 0.00072 88 4XY -0.00036 0.00059 0.00101 0.00081 -0.00128 89 4XZ -0.00002 -0.00045 0.00018 -0.00035 0.00001 90 4YZ 0.00007 -0.00001 -0.00134 0.00035 0.00161 91 7 H 1S -0.00749 0.01694 0.03027 0.01414 -0.01521 92 2S -0.01275 0.02440 0.06255 0.02920 -0.03376 93 8 H 1S 0.01340 -0.02783 -0.03374 -0.00461 0.03266 94 2S 0.01944 -0.03267 -0.07707 0.00131 0.06899 95 9 H 1S -0.05956 0.11267 -0.03662 -0.26326 -0.02335 96 2S -0.01338 0.02604 -0.01204 -0.24232 -0.02274 97 10 H 1S 0.00758 -0.01880 0.02399 -0.00141 -0.02447 98 2S 0.01398 -0.02554 0.08455 -0.01300 -0.02920 99 11 H 1S -0.00394 0.01086 -0.01109 0.01065 0.01212 100 2S -0.00621 0.01381 -0.02756 0.01995 0.01413 101 12 H 1S -0.00244 0.00764 -0.00920 0.00913 -0.00211 102 2S -0.00297 0.01301 -0.03260 0.02555 -0.00277 103 13 H 1S -0.00214 0.00932 0.00776 0.00467 0.02426 104 2S -0.00304 0.01041 0.00964 0.01420 0.03380 105 14 H 1S 0.00859 -0.02462 0.00259 -0.00585 -0.02552 106 2S 0.01365 -0.03240 -0.00835 -0.01043 -0.05774 107 15 C 1S -0.00113 0.00404 -0.00374 0.00570 -0.00104 108 2S 0.00347 -0.00400 0.00920 -0.00889 0.00593 109 2PX 0.00583 -0.01828 0.00320 -0.00682 0.00279 110 2PY -0.00248 0.00549 -0.02460 0.02133 -0.01507 111 2PZ 0.00552 -0.01442 0.00961 -0.00600 0.00632 112 3S -0.00325 -0.02190 0.01345 -0.05140 -0.02250 113 3PX 0.00525 -0.01327 0.01004 -0.00738 0.01950 114 3PY 0.00267 0.00274 -0.00819 0.02108 0.01121 115 3PZ 0.00045 -0.01538 0.01968 -0.00911 -0.00857 116 4XX -0.00018 0.00024 0.00130 0.00011 0.00109 117 4YY -0.00002 0.00001 -0.00060 -0.00001 -0.00071 118 4ZZ -0.00013 0.00072 0.00045 0.00069 0.00016 119 4XY 0.00038 -0.00027 0.00671 -0.00301 0.00380 120 4XZ 0.00021 -0.00070 0.00223 -0.00121 0.00187 121 4YZ 0.00053 -0.00045 0.00640 -0.00218 0.00407 122 16 C 1S -0.00168 0.00244 0.01275 -0.00662 0.00399 123 2S 0.00083 -0.01495 -0.01890 0.00682 -0.00941 124 2PX -0.00706 0.00805 -0.12563 0.04889 -0.07146 125 2PY -0.00033 0.00425 0.03046 -0.02307 0.01137 126 2PZ -0.01112 0.01636 -0.11413 0.03325 -0.07660 127 3S 0.02053 -0.00437 -0.04803 0.04967 0.01519 128 3PX 0.00123 -0.00420 -0.07644 0.03223 -0.06544 129 3PY 0.00016 0.00775 0.02090 0.01223 0.02427 130 3PZ 0.00288 0.00736 -0.08787 0.02546 -0.03311 131 4XX -0.00199 0.00364 -0.00610 0.00340 -0.00692 132 4YY 0.00016 -0.00124 0.00218 -0.00332 0.00162 133 4ZZ 0.00013 -0.00083 0.00210 0.00015 0.00376 134 4XY 0.00079 -0.00193 0.00276 0.00136 0.00194 135 4XZ -0.00132 0.00311 -0.00607 0.00243 -0.00171 136 4YZ 0.00088 -0.00224 0.00213 0.00110 0.00161 137 17 C 1S 0.00044 0.00015 0.00280 -0.00018 0.00039 138 2S -0.00040 0.00052 -0.00700 0.00144 -0.00097 139 2PX -0.00120 0.00192 -0.00924 0.00114 -0.00165 140 2PY 0.00094 -0.00121 0.00768 0.00095 -0.00121 141 2PZ -0.00068 0.00153 0.00178 -0.00093 0.00295 142 3S -0.00177 -0.00023 -0.01481 0.00208 0.00004 143 3PX -0.00089 -0.00028 -0.00021 -0.00040 -0.00146 144 3PY 0.00040 0.00005 0.00393 -0.00156 -0.00002 145 3PZ 0.00033 -0.00023 0.01290 -0.00205 0.00850 146 4XX 0.00056 -0.00046 0.00293 -0.00038 0.00066 147 4YY 0.00015 -0.00017 -0.00013 -0.00015 0.00029 148 4ZZ -0.00036 0.00055 -0.00253 0.00063 -0.00081 149 4XY -0.00035 0.00077 -0.00248 0.00082 -0.00109 150 4XZ 0.00020 -0.00023 0.00059 0.00012 0.00026 151 4YZ -0.00056 0.00084 -0.00279 0.00052 -0.00104 152 18 H 1S 0.00728 -0.01743 0.02452 -0.00109 0.02454 153 2S 0.00915 -0.01577 0.03752 -0.00827 0.04103 154 19 H 1S -0.00159 0.00190 -0.00964 0.00219 -0.00323 155 2S -0.00267 0.00304 -0.02048 0.00447 -0.01336 156 20 H 1S -0.00247 0.00548 -0.02137 0.01024 -0.01524 157 2S -0.00501 0.00767 -0.02727 0.01594 -0.02902 158 21 O 1S -0.00022 -0.00117 0.00064 -0.00076 -0.00029 159 2S -0.00032 0.00238 -0.00360 0.00223 -0.00319 160 2PX -0.00166 0.00952 -0.00379 0.00693 -0.00465 161 2PY 0.00019 -0.00238 0.00706 -0.00855 0.00364 162 2PZ 0.00011 0.00383 0.01334 -0.00750 0.00381 163 3S 0.00409 0.00522 0.00166 0.00495 0.01808 164 3PX -0.00060 0.00936 -0.00588 0.00678 0.00020 165 3PY -0.00061 -0.00225 0.00264 -0.00786 -0.00128 166 3PZ -0.00071 0.00479 0.00758 -0.00490 -0.00081 167 4XX 0.00017 -0.00071 0.00063 -0.00027 -0.00036 168 4YY -0.00034 -0.00003 -0.00058 0.00013 -0.00124 169 4ZZ -0.00056 0.00036 -0.00177 0.00065 -0.00164 170 4XY -0.00010 -0.00027 -0.00016 0.00011 -0.00030 171 4XZ 0.00003 -0.00018 0.00038 -0.00018 0.00024 172 4YZ 0.00000 0.00000 0.00059 -0.00025 0.00059 173 22 O 1S -0.00055 0.00280 -0.00612 0.00008 0.00045 174 2S 0.00207 -0.00567 0.01311 0.00036 0.00092 175 2PX 0.01104 -0.01862 0.06906 -0.01407 0.02059 176 2PY -0.00203 0.00107 -0.00562 -0.00398 -0.00347 177 2PZ 0.01041 -0.01273 0.05967 -0.01697 0.03117 178 3S -0.00276 -0.01071 0.03225 -0.00197 -0.01439 179 3PX 0.00668 -0.01584 0.06104 -0.01357 0.01718 180 3PY -0.00173 -0.00046 -0.00180 -0.00424 -0.00676 181 3PZ 0.00934 -0.01028 0.05514 -0.01750 0.03468 182 4XX 0.00007 0.00018 -0.00386 0.00150 -0.00156 183 4YY 0.00010 0.00080 -0.00008 -0.00087 0.00029 184 4ZZ 0.00052 0.00042 0.00246 -0.00022 0.00223 185 4XY 0.00037 -0.00099 0.00284 -0.00046 0.00026 186 4XZ -0.00015 0.00072 -0.00115 0.00006 -0.00012 187 4YZ 0.00041 -0.00062 0.00100 0.00028 0.00083 188 23 H 1S 0.00172 -0.00204 0.01213 -0.00177 0.00298 189 2S 0.00251 -0.00264 0.02560 -0.00434 0.00674 36 37 38 39 40 36 3S 0.32234 37 3PX -0.02529 0.11520 38 3PY 0.01323 -0.01394 0.06050 39 3PZ -0.03995 0.04606 -0.02068 0.09828 40 4XX -0.01118 0.00370 0.00153 0.00001 0.00146 41 4YY 0.00388 -0.00089 -0.00652 -0.00048 -0.00049 42 4ZZ -0.00653 -0.00420 0.00358 0.00023 0.00006 43 4XY 0.00357 0.00370 -0.00089 0.00008 -0.00007 44 4XZ -0.00310 -0.00253 -0.00111 -0.00140 0.00006 45 4YZ 0.00007 0.00008 -0.00196 0.00388 -0.00016 46 4 C 1S -0.00212 0.00405 -0.00786 -0.00610 0.00174 47 2S 0.01759 -0.01144 0.01851 0.02447 -0.00418 48 2PX 0.03077 0.00295 0.00053 0.01893 -0.00692 49 2PY -0.03591 0.00793 -0.01319 -0.05279 0.00067 50 2PZ -0.10755 0.03875 -0.01913 -0.09343 0.00572 51 3S 0.00012 -0.04024 0.03010 0.00613 -0.00362 52 3PX 0.00752 0.00120 -0.00237 0.01004 -0.00294 53 3PY -0.01283 0.00359 -0.00558 -0.02103 0.00104 54 3PZ -0.01532 0.01148 0.00076 -0.05339 0.00125 55 4XX -0.00481 0.00385 -0.00011 -0.00011 0.00053 56 4YY -0.00181 0.00121 -0.00364 -0.00043 -0.00014 57 4ZZ 0.00899 -0.00417 0.00269 -0.00123 -0.00034 58 4XY -0.00209 -0.00124 0.00071 -0.00110 0.00024 59 4XZ -0.00332 -0.00466 -0.00012 -0.00484 -0.00015 60 4YZ 0.00581 -0.00151 -0.00304 0.00416 -0.00029 61 5 C 1S 0.00336 -0.00365 0.00383 0.00211 0.00042 62 2S -0.00842 0.00562 -0.00856 -0.00726 -0.00119 63 2PX -0.01168 -0.00378 -0.00038 0.00252 -0.00052 64 2PY 0.02825 -0.00877 0.01333 0.02463 0.00125 65 2PZ -0.01056 -0.01567 -0.02779 0.02557 0.00268 66 3S -0.00891 0.03473 -0.02661 0.00689 -0.00152 67 3PX -0.00658 0.00149 -0.00234 0.00251 -0.00028 68 3PY 0.01695 -0.00938 0.01654 0.01243 0.00057 69 3PZ -0.00620 -0.01051 -0.01217 0.01600 0.00116 70 4XX 0.00055 -0.00168 -0.00079 0.00030 0.00014 71 4YY 0.00073 -0.00137 0.00057 -0.00115 -0.00022 72 4ZZ -0.00051 0.00199 0.00059 0.00129 0.00010 73 4XY -0.00081 -0.00080 -0.00008 -0.00092 0.00018 74 4XZ -0.00023 0.00168 -0.00058 0.00220 0.00011 75 4YZ 0.00200 -0.00126 0.00038 0.00351 -0.00005 76 6 C 1S 0.03169 -0.00254 0.01277 -0.00219 -0.00044 77 2S -0.03069 0.00859 -0.00824 0.00372 -0.00056 78 2PX -0.01489 -0.08128 -0.01347 -0.03864 -0.00090 79 2PY 0.03076 -0.03010 -0.01084 -0.01510 0.00064 80 2PZ 0.03336 -0.02880 0.02539 -0.05354 -0.00093 81 3S -0.04906 0.00000 -0.00806 0.01740 0.00049 82 3PX -0.00002 -0.06555 -0.00019 -0.03451 -0.00030 83 3PY 0.00803 0.00021 -0.01349 -0.01200 0.00007 84 3PZ 0.01740 -0.03452 0.01202 -0.03856 -0.00168 85 4XX 0.00049 -0.00031 -0.00007 -0.00168 0.00051 86 4YY 0.00047 -0.00172 -0.00022 -0.00031 -0.00013 87 4ZZ 0.00022 0.00193 -0.00011 0.00144 -0.00019 88 4XY 0.00191 0.00135 0.00109 -0.00093 0.00003 89 4XZ 0.00013 0.00025 0.00033 0.00010 0.00024 90 4YZ -0.00076 -0.00091 0.00000 0.00167 -0.00005 91 7 H 1S 0.04206 0.02592 0.00639 -0.01485 0.00043 92 2S 0.05065 0.04154 0.01570 -0.01948 0.00111 93 8 H 1S -0.06019 -0.02006 -0.01151 0.00829 0.00344 94 2S -0.06071 -0.03811 -0.01122 0.01498 0.00210 95 9 H 1S 0.11494 -0.00541 -0.08609 -0.00859 -0.00833 96 2S 0.03231 0.01123 -0.07470 -0.00046 -0.00503 97 10 H 1S -0.02907 0.01526 0.00622 0.00038 0.00422 98 2S -0.04719 0.04543 -0.00649 0.01671 0.00580 99 11 H 1S 0.01023 -0.00772 -0.00435 0.00487 0.00000 100 2S 0.01262 -0.02177 -0.00183 -0.00010 -0.00081 101 12 H 1S 0.00443 -0.01168 -0.00984 -0.00211 -0.00013 102 2S 0.01396 -0.02718 -0.00273 -0.00652 -0.00078 103 13 H 1S -0.00543 -0.00103 -0.01116 0.02461 0.00129 104 2S -0.00173 0.00367 -0.00403 0.02817 0.00242 105 14 H 1S -0.01650 -0.00197 0.00841 -0.02831 -0.00202 106 2S -0.01574 -0.01120 0.00850 -0.04129 -0.00030 107 15 C 1S -0.00088 -0.00315 -0.00141 -0.00235 -0.00058 108 2S -0.00772 0.00640 -0.00190 0.00662 0.00122 109 2PX 0.01257 0.01923 0.02061 0.00324 0.00602 110 2PY 0.01104 -0.01975 0.00197 -0.02321 0.00216 111 2PZ -0.00497 0.02548 0.01213 0.00098 0.00531 112 3S -0.00629 0.00910 -0.00011 -0.00615 0.00382 113 3PX -0.00491 0.01784 0.00700 0.01242 0.00394 114 3PY 0.00985 -0.00108 0.00686 -0.00237 0.00248 115 3PZ 0.00357 0.02409 0.01100 -0.00466 0.00477 116 4XX -0.00040 0.00126 0.00026 0.00065 -0.00005 117 4YY 0.00164 -0.00015 0.00056 -0.00038 0.00006 118 4ZZ -0.00060 -0.00025 -0.00095 -0.00006 -0.00008 119 4XY -0.00096 0.00421 -0.00153 0.00362 -0.00019 120 4XZ 0.00092 0.00229 0.00099 0.00180 0.00005 121 4YZ -0.00268 0.00450 -0.00187 0.00368 -0.00025 122 16 C 1S 0.00544 -0.00210 -0.00316 0.00583 -0.00165 123 2S 0.00341 0.00222 0.01061 -0.01086 0.00321 124 2PX 0.01401 -0.07730 0.02364 -0.06266 0.00445 125 2PY -0.00097 0.01461 -0.00352 0.02342 -0.00366 126 2PZ 0.05455 -0.07326 0.03335 -0.06246 0.00393 127 3S 0.01151 -0.01181 0.02098 -0.01131 0.00511 128 3PX 0.01238 -0.04916 0.01956 -0.05075 0.00340 129 3PY -0.00106 0.01242 -0.00156 0.02025 -0.00222 130 3PZ 0.02295 -0.05314 0.01768 -0.03830 0.00301 131 4XX 0.00940 -0.00464 0.00409 -0.00568 -0.00047 132 4YY -0.00337 0.00137 -0.00164 0.00184 0.00005 133 4ZZ -0.00482 0.00128 -0.00264 0.00272 0.00021 134 4XY -0.00024 0.00192 0.00214 0.00164 0.00036 135 4XZ 0.00298 -0.00420 0.00126 -0.00207 -0.00030 136 4YZ -0.00131 0.00314 0.00079 0.00012 0.00039 137 17 C 1S -0.00578 0.00104 -0.00212 0.00103 0.00013 138 2S 0.00761 -0.00145 0.00111 -0.00495 0.00008 139 2PX 0.01629 0.00057 0.00343 -0.01170 -0.00038 140 2PY -0.01417 -0.00120 0.00183 0.00542 0.00082 141 2PZ 0.00988 0.00154 0.00727 0.00443 -0.00090 142 3S 0.00726 -0.00453 0.00148 -0.00639 0.00027 143 3PX -0.00046 0.00192 -0.00293 -0.00306 0.00012 144 3PY 0.00282 0.00137 0.00213 0.00171 0.00014 145 3PZ -0.01019 0.00564 -0.00603 0.01065 -0.00062 146 4XX -0.00435 0.00128 -0.00265 0.00168 0.00014 147 4YY -0.00073 -0.00035 -0.00014 0.00045 -0.00004 148 4ZZ 0.00508 -0.00082 0.00295 -0.00203 -0.00010 149 4XY 0.00034 -0.00199 0.00066 -0.00125 -0.00017 150 4XZ -0.00165 -0.00001 -0.00047 0.00098 0.00008 151 4YZ 0.00500 -0.00128 0.00164 -0.00196 -0.00029 152 18 H 1S -0.02910 0.02618 -0.01045 0.01182 0.00239 153 2S -0.03873 0.03204 -0.01813 0.02564 0.00120 154 19 H 1S 0.02168 -0.00248 0.01271 -0.00646 -0.00040 155 2S 0.03671 -0.00765 0.02331 -0.01664 -0.00013 156 20 H 1S 0.00986 -0.02181 -0.00011 -0.01452 0.00008 157 2S 0.01298 -0.02657 0.00087 -0.02284 -0.00087 158 21 O 1S 0.00648 0.00010 0.00382 -0.00054 0.00016 159 2S -0.01565 -0.00149 -0.00856 -0.00261 -0.00015 160 2PX -0.01458 -0.00896 -0.01863 -0.00558 -0.00284 161 2PY 0.02229 0.01270 0.00425 0.00730 -0.00031 162 2PZ -0.00646 0.00431 -0.01307 0.01187 -0.00284 163 3S -0.02714 0.00156 -0.01464 0.01561 -0.00204 164 3PX -0.01027 -0.00965 -0.01427 -0.00140 -0.00300 165 3PY 0.01749 0.00806 0.00375 0.00180 -0.00018 166 3PZ -0.00429 -0.00033 -0.01107 0.00553 -0.00243 167 4XX -0.00038 0.00074 0.00023 -0.00011 0.00029 168 4YY -0.00026 -0.00064 0.00003 -0.00131 0.00008 169 4ZZ 0.00160 -0.00159 0.00074 -0.00141 -0.00007 170 4XY 0.00093 0.00002 0.00074 -0.00017 0.00011 171 4XZ 0.00036 0.00054 0.00019 0.00018 0.00003 172 4YZ -0.00033 0.00031 0.00000 0.00037 -0.00002 173 22 O 1S -0.00090 0.00232 -0.00430 -0.00490 -0.00004 174 2S 0.01006 -0.00347 0.01244 0.00930 0.00040 175 2PX -0.07157 0.03906 -0.03745 0.03982 0.00524 176 2PY 0.04819 0.01894 0.00256 -0.02103 -0.00034 177 2PZ -0.11592 0.02501 -0.06407 0.05184 0.00323 178 3S -0.00544 -0.00401 0.01123 0.01491 -0.00118 179 3PX -0.05877 0.03399 -0.03125 0.03320 0.00289 180 3PY 0.03060 0.01264 0.00133 -0.01502 -0.00019 181 3PZ -0.08587 0.02663 -0.04828 0.04589 0.00237 182 4XX -0.00036 -0.00227 0.00021 -0.00146 0.00034 183 4YY 0.00331 0.00138 -0.00021 -0.00122 -0.00003 184 4ZZ 0.00055 0.00196 0.00014 0.00122 -0.00006 185 4XY -0.00225 0.00192 -0.00107 0.00122 0.00021 186 4XZ -0.00047 -0.00089 -0.00050 -0.00012 -0.00002 187 4YZ -0.00429 0.00018 -0.00195 0.00137 0.00025 188 23 H 1S -0.01987 0.00330 -0.01058 0.00973 0.00043 189 2S -0.03335 0.00917 -0.01920 0.01740 0.00014 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00074 0.00145 43 4XY 0.00025 -0.00042 0.00050 44 4XZ 0.00036 -0.00005 -0.00012 0.00080 45 4YZ 0.00014 0.00001 -0.00024 0.00007 0.00069 46 4 C 1S 0.00160 -0.00515 0.00142 0.00202 -0.00342 47 2S -0.00341 0.00883 -0.00264 -0.00374 0.00670 48 2PX -0.00077 0.00552 0.00082 0.00934 0.00319 49 2PY 0.00956 -0.00783 -0.00040 0.00271 0.00451 50 2PZ 0.00338 0.00082 0.00417 0.00373 -0.00866 51 3S -0.00668 0.01157 -0.00426 -0.00375 0.00650 52 3PX -0.00049 0.00250 0.00051 0.00452 0.00142 53 3PY 0.00357 -0.00395 0.00016 0.00108 0.00194 54 3PZ 0.00225 -0.00001 0.00233 0.00132 -0.00441 55 4XX -0.00030 0.00006 0.00018 -0.00030 -0.00042 56 4YY 0.00086 -0.00056 0.00003 0.00018 0.00021 57 4ZZ -0.00041 0.00028 -0.00004 0.00017 -0.00012 58 4XY -0.00003 -0.00010 -0.00007 -0.00036 -0.00012 59 4XZ 0.00015 0.00050 -0.00015 0.00068 -0.00012 60 4YZ 0.00032 -0.00034 -0.00002 -0.00003 0.00031 61 5 C 1S -0.00147 0.00048 0.00026 -0.00002 -0.00115 62 2S 0.00323 -0.00115 -0.00059 0.00015 0.00206 63 2PX 0.00055 -0.00009 0.00009 -0.00098 0.00044 64 2PY -0.00822 0.00397 0.00136 -0.00095 -0.00747 65 2PZ -0.00097 -0.00003 0.00052 0.00083 -0.00103 66 3S 0.00536 -0.00302 -0.00020 0.00004 0.00258 67 3PX 0.00065 -0.00022 0.00026 -0.00073 0.00023 68 3PY -0.00561 0.00316 0.00005 -0.00108 -0.00321 69 3PZ 0.00008 -0.00049 0.00015 0.00081 -0.00057 70 4XX -0.00023 0.00007 0.00005 0.00007 -0.00022 71 4YY 0.00008 0.00022 -0.00008 -0.00008 0.00034 72 4ZZ -0.00010 -0.00005 0.00001 -0.00002 -0.00021 73 4XY 0.00002 -0.00016 -0.00002 -0.00031 -0.00008 74 4XZ 0.00004 -0.00006 -0.00001 0.00000 -0.00002 75 4YZ -0.00018 0.00001 -0.00014 -0.00009 0.00020 76 6 C 1S -0.00089 -0.00051 0.00036 -0.00002 -0.00007 77 2S 0.00058 0.00010 -0.00059 -0.00045 0.00001 78 2PX -0.00193 0.00232 -0.00101 0.00018 0.00133 79 2PY -0.00135 0.00092 0.00081 0.00035 0.00035 80 2PZ -0.00063 0.00072 0.00128 0.00001 -0.00161 81 3S 0.00047 0.00022 -0.00191 0.00013 0.00076 82 3PX -0.00172 0.00193 -0.00135 0.00025 0.00091 83 3PY 0.00022 0.00011 0.00109 -0.00033 0.00000 84 3PZ -0.00030 0.00143 0.00092 0.00011 -0.00167 85 4XX -0.00013 -0.00019 -0.00003 0.00024 0.00005 86 4YY 0.00035 -0.00009 0.00015 0.00006 0.00005 87 4ZZ -0.00009 0.00022 -0.00005 -0.00015 -0.00013 88 4XY -0.00015 0.00005 -0.00017 -0.00003 0.00004 89 4XZ 0.00006 -0.00015 0.00003 0.00008 0.00000 90 4YZ -0.00004 0.00013 0.00004 0.00000 -0.00026 91 7 H 1S -0.00257 0.00005 -0.00096 -0.00024 0.00056 92 2S -0.00382 -0.00042 -0.00056 -0.00106 0.00006 93 8 H 1S -0.00522 0.00583 -0.00373 -0.00366 0.00225 94 2S -0.00501 0.00637 -0.00550 -0.00137 0.00401 95 9 H 1S 0.01643 -0.00987 0.00311 0.00188 0.00189 96 2S 0.01564 -0.00878 0.00284 0.00274 0.00127 97 10 H 1S -0.00292 0.00122 0.00001 -0.00736 -0.00222 98 2S -0.00212 -0.00213 0.00171 -0.00626 -0.00322 99 11 H 1S -0.00150 0.00116 0.00008 0.00098 -0.00103 100 2S -0.00214 0.00228 0.00024 0.00119 -0.00089 101 12 H 1S 0.00080 -0.00010 0.00063 0.00025 0.00042 102 2S 0.00150 -0.00034 0.00073 0.00070 0.00058 103 13 H 1S -0.00101 -0.00010 0.00009 -0.00074 -0.00098 104 2S -0.00204 -0.00035 -0.00015 -0.00102 -0.00108 105 14 H 1S -0.00251 0.00811 0.00084 0.00434 -0.00162 106 2S -0.00180 0.00539 0.00071 0.00556 -0.00300 107 15 C 1S -0.00021 0.00075 0.00041 -0.00035 0.00023 108 2S 0.00063 -0.00127 -0.00057 0.00042 -0.00019 109 2PX -0.00052 -0.00316 -0.00186 0.00339 -0.00077 110 2PY -0.00154 0.00055 0.00100 0.00121 0.00069 111 2PZ -0.00030 -0.00259 -0.00132 0.00269 -0.00063 112 3S 0.00229 -0.00391 -0.00034 0.00204 -0.00079 113 3PX -0.00040 -0.00182 -0.00102 0.00161 -0.00009 114 3PY -0.00159 -0.00041 -0.00008 0.00080 0.00049 115 3PZ -0.00030 -0.00268 -0.00056 0.00211 -0.00061 116 4XX -0.00002 0.00004 0.00002 -0.00001 -0.00003 117 4YY -0.00001 -0.00007 -0.00004 0.00006 -0.00002 118 4ZZ -0.00003 0.00011 0.00010 -0.00009 0.00009 119 4XY 0.00014 -0.00008 0.00015 -0.00029 0.00008 120 4XZ 0.00004 -0.00014 -0.00006 -0.00002 0.00000 121 4YZ 0.00008 0.00008 0.00014 -0.00020 0.00006 122 16 C 1S 0.00035 -0.00053 0.00040 -0.00138 0.00024 123 2S -0.00180 -0.00005 -0.00127 0.00352 -0.00079 124 2PX -0.00248 0.00107 -0.00355 0.00702 -0.00195 125 2PY 0.00289 -0.00120 -0.00073 -0.00350 -0.00062 126 2PZ -0.00055 -0.00173 -0.00299 0.00287 -0.00184 127 3S -0.00437 0.00028 -0.00228 0.00460 0.00002 128 3PX -0.00191 0.00066 -0.00196 0.00470 -0.00193 129 3PY -0.00015 0.00086 -0.00017 -0.00262 0.00023 130 3PZ -0.00113 -0.00039 -0.00239 0.00303 -0.00037 131 4XX 0.00000 0.00012 0.00002 -0.00027 -0.00016 132 4YY 0.00018 -0.00011 0.00001 0.00007 0.00004 133 4ZZ -0.00007 0.00006 0.00004 0.00002 0.00016 134 4XY -0.00013 -0.00017 -0.00003 0.00001 0.00001 135 4XZ 0.00002 0.00012 -0.00013 0.00000 -0.00002 136 4YZ -0.00019 -0.00003 -0.00004 0.00028 0.00000 137 17 C 1S 0.00012 0.00005 0.00008 -0.00021 -0.00008 138 2S -0.00017 0.00014 -0.00004 0.00079 0.00012 139 2PX 0.00010 0.00035 0.00011 0.00051 0.00001 140 2PY -0.00010 -0.00049 0.00031 -0.00036 0.00000 141 2PZ 0.00043 0.00007 0.00016 -0.00021 0.00018 142 3S -0.00002 0.00017 -0.00013 0.00131 0.00020 143 3PX 0.00018 0.00007 0.00017 -0.00004 0.00010 144 3PY 0.00011 -0.00037 0.00012 -0.00019 0.00001 145 3PZ 0.00031 0.00029 0.00032 -0.00022 0.00035 146 4XX -0.00002 0.00001 0.00006 -0.00009 0.00003 147 4YY 0.00002 0.00002 -0.00004 0.00004 0.00000 148 4ZZ -0.00001 -0.00005 -0.00002 0.00000 -0.00001 149 4XY 0.00001 0.00011 0.00001 -0.00003 0.00001 150 4XZ -0.00003 0.00000 -0.00001 0.00001 0.00001 151 4YZ 0.00003 0.00010 -0.00002 -0.00009 0.00001 152 18 H 1S -0.00186 0.00093 0.00060 0.00260 0.00068 153 2S -0.00106 0.00101 0.00062 0.00082 0.00128 154 19 H 1S 0.00004 -0.00012 -0.00005 0.00015 -0.00005 155 2S -0.00013 -0.00055 -0.00040 -0.00008 -0.00040 156 20 H 1S -0.00041 0.00042 0.00030 0.00018 0.00028 157 2S -0.00052 0.00119 0.00027 -0.00003 0.00006 158 21 O 1S -0.00010 -0.00031 -0.00006 0.00004 -0.00004 159 2S 0.00016 0.00063 0.00016 0.00011 0.00001 160 2PX 0.00026 0.00265 0.00115 -0.00161 0.00049 161 2PY 0.00054 -0.00067 -0.00046 -0.00051 -0.00006 162 2PZ 0.00099 0.00150 0.00068 -0.00201 0.00048 163 3S 0.00017 0.00190 -0.00008 -0.00077 0.00019 164 3PX 0.00024 0.00241 0.00085 -0.00155 0.00045 165 3PY 0.00053 -0.00060 -0.00034 -0.00030 -0.00008 166 3PZ 0.00075 0.00124 0.00066 -0.00166 0.00040 167 4XX -0.00002 -0.00014 -0.00002 0.00010 0.00000 168 4YY -0.00001 -0.00003 0.00003 0.00005 -0.00001 169 4ZZ -0.00002 0.00003 0.00001 -0.00002 0.00000 170 4XY -0.00004 -0.00007 -0.00002 0.00008 -0.00002 171 4XZ -0.00001 -0.00002 -0.00001 0.00002 -0.00001 172 4YZ 0.00001 -0.00003 0.00000 -0.00002 -0.00002 173 22 O 1S 0.00023 0.00028 -0.00006 0.00016 0.00004 174 2S -0.00057 -0.00073 0.00024 -0.00033 -0.00002 175 2PX -0.00062 -0.00150 0.00124 0.00002 0.00015 176 2PY 0.00011 -0.00008 0.00006 -0.00037 -0.00016 177 2PZ 0.00033 0.00018 0.00018 0.00185 0.00029 178 3S 0.00001 0.00002 0.00066 -0.00128 -0.00089 179 3PX -0.00012 -0.00064 0.00115 -0.00045 0.00004 180 3PY 0.00012 -0.00003 0.00016 -0.00014 -0.00027 181 3PZ 0.00031 -0.00019 0.00042 0.00087 0.00061 182 4XX -0.00012 -0.00005 -0.00011 0.00028 -0.00001 183 4YY 0.00005 -0.00008 0.00002 0.00002 0.00002 184 4ZZ -0.00003 -0.00002 0.00007 -0.00009 0.00007 185 4XY -0.00001 -0.00009 0.00002 -0.00003 -0.00003 186 4XZ 0.00004 0.00000 -0.00003 -0.00008 0.00001 187 4YZ -0.00005 0.00001 -0.00002 0.00018 0.00002 188 23 H 1S -0.00013 0.00002 0.00017 -0.00033 0.00009 189 2S 0.00011 0.00023 0.00051 -0.00109 0.00023 46 47 48 49 50 46 4 C 1S 2.05103 47 2S -0.05344 0.30658 48 2PX 0.00098 -0.00068 0.40828 49 2PY 0.00125 0.00049 0.00485 0.38422 50 2PZ -0.00245 0.00006 0.00260 -0.00452 0.38878 51 3S -0.18685 0.28115 0.00285 0.00540 -0.02249 52 3PX 0.00302 -0.00502 0.18886 0.00463 0.00019 53 3PY -0.00048 -0.00276 -0.00017 0.17201 -0.01102 54 3PZ -0.00204 0.01040 -0.00765 -0.00753 0.17907 55 4XX -0.01778 -0.00010 -0.01102 -0.01051 0.01140 56 4YY -0.01537 -0.00534 0.00002 0.01545 -0.00080 57 4ZZ -0.01624 -0.00354 0.01017 -0.00873 -0.00590 58 4XY -0.00042 0.00076 -0.01500 0.00012 -0.00051 59 4XZ -0.00043 0.00098 0.01464 0.00049 0.01180 60 4YZ 0.00139 -0.00261 -0.00010 0.00036 -0.01236 61 5 C 1S 0.01053 -0.02012 -0.00120 -0.06362 0.00368 62 2S -0.02012 0.03165 0.00301 0.13070 -0.00744 63 2PX -0.00124 0.00310 0.00103 0.00069 -0.00512 64 2PY 0.06361 -0.13069 -0.00046 -0.31698 0.00108 65 2PZ 0.00376 -0.00760 -0.00512 -0.00148 0.00871 66 3S 0.00711 0.00810 0.00089 0.12752 -0.00389 67 3PX -0.00085 0.00219 -0.00599 -0.00080 0.00207 68 3PY 0.01350 -0.04062 -0.00142 -0.14544 -0.01656 69 3PZ 0.00381 -0.01065 0.00034 0.00115 -0.00582 70 4XX 0.00216 -0.00521 0.00019 -0.00742 0.00046 71 4YY -0.00696 0.01203 0.00033 0.00833 0.00037 72 4ZZ 0.00218 -0.00498 -0.00064 -0.00846 0.00090 73 4XY 0.00000 0.00000 -0.01184 -0.00042 -0.00029 74 4XZ 0.00007 -0.00011 -0.00061 0.00064 -0.00063 75 4YZ 0.00025 -0.00014 -0.00042 0.00038 -0.01073 76 6 C 1S -0.00198 0.00480 0.00162 0.01003 -0.00324 77 2S 0.00435 -0.00996 -0.00338 -0.02612 0.01486 78 2PX -0.00326 0.00550 0.00493 0.00167 -0.00472 79 2PY -0.00938 0.01912 0.00363 0.03474 -0.00812 80 2PZ 0.00509 -0.01657 -0.00250 -0.03192 0.02352 81 3S 0.00337 -0.00842 -0.01168 -0.02824 -0.01060 82 3PX -0.00365 0.00560 -0.00379 0.00877 -0.01567 83 3PY -0.00383 0.00858 0.00038 0.01333 0.02776 84 3PZ 0.00211 -0.00725 0.00253 -0.02465 0.02558 85 4XX 0.00042 -0.00119 -0.00052 -0.00125 0.00267 86 4YY -0.00147 0.00324 0.00055 0.00824 -0.00096 87 4ZZ 0.00048 -0.00116 -0.00009 -0.00398 -0.00004 88 4XY -0.00026 0.00058 -0.00009 0.00136 -0.00052 89 4XZ -0.00002 0.00015 -0.00098 0.00095 0.00083 90 4YZ 0.00115 -0.00206 -0.00043 -0.00746 0.00102 91 7 H 1S -0.00079 0.00112 -0.00022 0.00117 -0.00254 92 2S -0.00011 -0.00107 -0.00400 0.00090 0.00657 93 8 H 1S -0.00687 0.01513 0.01000 -0.01078 -0.03281 94 2S -0.00863 0.02058 0.02462 -0.01633 -0.06472 95 9 H 1S 0.01132 -0.02324 -0.00613 0.03136 0.03101 96 2S 0.01371 -0.02617 -0.01349 0.06024 0.06521 97 10 H 1S -0.05220 0.10085 -0.24296 -0.09019 0.06727 98 2S -0.00452 0.01854 -0.21218 -0.07574 0.05640 99 11 H 1S 0.00795 -0.02052 0.02252 -0.02886 -0.00292 100 2S 0.00877 -0.01911 0.04435 -0.05316 -0.00170 101 12 H 1S -0.00723 0.01486 0.00169 0.03615 -0.00434 102 2S -0.00942 0.01986 0.00519 0.06073 -0.02124 103 13 H 1S 0.00824 -0.01972 -0.01897 -0.02709 -0.01643 104 2S 0.00990 -0.02047 -0.03668 -0.05279 -0.02345 105 14 H 1S -0.05193 0.10013 0.17750 -0.08187 0.17883 106 2S -0.00709 0.02107 0.16327 -0.06852 0.16095 107 15 C 1S -0.00163 0.00392 0.00048 0.00148 -0.00540 108 2S 0.00284 -0.00515 -0.00013 -0.00171 0.00694 109 2PX 0.00761 -0.01591 -0.00893 -0.01080 0.02398 110 2PY -0.00024 -0.00164 -0.00325 -0.00473 -0.00202 111 2PZ 0.00723 -0.01447 -0.00566 -0.00875 0.01933 112 3S 0.00802 -0.02611 -0.00697 -0.00623 0.05481 113 3PX 0.00443 -0.00681 -0.01384 -0.01448 0.00769 114 3PY 0.00038 0.00283 -0.00972 -0.00607 -0.01263 115 3PZ 0.00571 -0.01612 -0.00705 -0.00192 0.02834 116 4XX 0.00002 0.00012 0.00015 -0.00063 -0.00043 117 4YY -0.00009 0.00009 0.00035 0.00079 0.00067 118 4ZZ -0.00049 0.00097 -0.00041 0.00041 -0.00128 119 4XY -0.00019 0.00058 -0.00076 0.00008 -0.00081 120 4XZ 0.00008 0.00005 -0.00071 -0.00015 -0.00032 121 4YZ -0.00012 0.00081 -0.00033 -0.00029 -0.00123 122 16 C 1S -0.00166 0.00185 -0.00288 0.00056 -0.00237 123 2S 0.00244 -0.00649 0.00760 0.00139 0.01264 124 2PX 0.00587 -0.01460 0.01482 -0.00246 0.02121 125 2PY -0.00086 0.00283 -0.00314 0.00404 0.00085 126 2PZ 0.00610 -0.01914 0.01323 0.00216 0.02401 127 3S 0.00490 0.00006 0.00755 -0.01118 -0.01942 128 3PX 0.00520 -0.01676 0.02352 -0.00143 0.03711 129 3PY -0.00185 0.01205 -0.00654 -0.00010 -0.02653 130 3PZ 0.00683 -0.00828 0.01179 -0.00044 0.00350 131 4XX -0.00059 0.00046 -0.00114 -0.00007 0.00039 132 4YY 0.00007 -0.00044 0.00011 0.00061 0.00112 133 4ZZ -0.00069 0.00056 -0.00023 0.00037 -0.00266 134 4XY 0.00029 -0.00033 -0.00022 -0.00063 0.00040 135 4XZ -0.00065 0.00111 -0.00115 -0.00017 -0.00260 136 4YZ 0.00017 -0.00026 -0.00068 -0.00044 0.00082 137 17 C 1S -0.00081 0.00135 -0.00373 -0.00011 0.00055 138 2S 0.00178 -0.00412 0.01044 -0.00054 -0.00090 139 2PX 0.00160 -0.00368 0.00640 -0.00193 -0.00244 140 2PY 0.00015 -0.00017 -0.00277 0.00019 0.00371 141 2PZ 0.00323 -0.00471 0.02052 0.00508 -0.00499 142 3S 0.00371 -0.00424 0.01291 0.00121 -0.00308 143 3PX -0.00056 0.00216 -0.00848 0.00454 -0.00157 144 3PY 0.00121 -0.00177 0.00454 0.00083 0.00195 145 3PZ 0.00242 -0.00312 0.02037 0.00620 -0.00639 146 4XX -0.00035 0.00008 -0.00051 0.00042 0.00005 147 4YY -0.00006 0.00021 -0.00020 0.00024 -0.00017 148 4ZZ 0.00017 -0.00017 0.00028 -0.00042 -0.00017 149 4XY -0.00016 0.00063 -0.00013 -0.00017 -0.00025 150 4XZ -0.00009 0.00012 -0.00065 0.00003 -0.00006 151 4YZ -0.00032 0.00076 -0.00027 -0.00023 -0.00053 152 18 H 1S 0.00022 0.00144 -0.00049 -0.00211 -0.00311 153 2S -0.00025 0.00686 -0.00349 0.00049 -0.01542 154 19 H 1S 0.00262 -0.00397 0.00813 -0.00124 -0.00093 155 2S -0.00088 0.00102 -0.01238 -0.00328 0.00551 156 20 H 1S -0.00121 0.00053 0.00087 0.00170 -0.00048 157 2S -0.00249 0.00138 0.00697 0.00922 0.00110 158 21 O 1S 0.00050 -0.00095 -0.00022 -0.00021 0.00099 159 2S -0.00051 0.00129 -0.00071 0.00128 0.00010 160 2PX -0.00401 0.00756 0.00461 -0.00149 -0.00984 161 2PY -0.00083 0.00184 -0.00437 0.00436 0.00090 162 2PZ -0.00484 0.00964 -0.00318 0.00208 -0.00686 163 3S -0.00476 0.00890 0.00467 -0.00257 -0.01722 164 3PX -0.00426 0.00889 0.00504 -0.00061 -0.01338 165 3PY 0.00002 0.00097 -0.00516 0.00465 0.00306 166 3PZ -0.00459 0.00786 -0.00272 0.00308 -0.00532 167 4XX 0.00047 -0.00037 -0.00112 0.00001 0.00115 168 4YY 0.00027 -0.00032 -0.00009 0.00005 0.00088 169 4ZZ 0.00023 0.00011 -0.00004 0.00034 0.00014 170 4XY 0.00013 -0.00025 -0.00019 -0.00006 0.00049 171 4XZ 0.00004 -0.00003 -0.00029 -0.00008 0.00005 172 4YZ 0.00013 -0.00003 -0.00007 -0.00021 -0.00006 173 22 O 1S -0.00097 0.00159 -0.00536 -0.00166 -0.00225 174 2S 0.00296 -0.00408 0.01251 0.00438 0.00251 175 2PX 0.00522 -0.01659 0.02013 0.00701 0.00936 176 2PY -0.00080 -0.00168 -0.00516 -0.00555 0.00173 177 2PZ 0.00476 -0.01433 0.02826 0.01086 -0.00317 178 3S 0.00117 -0.00632 0.02771 0.00662 0.02082 179 3PX 0.00237 -0.00987 0.01329 0.00555 0.00814 180 3PY -0.00025 -0.00306 0.00111 -0.00428 0.00708 181 3PZ 0.00261 -0.00813 0.01853 0.00753 -0.00700 182 4XX 0.00037 -0.00078 0.00055 0.00045 0.00006 183 4YY 0.00027 -0.00068 0.00065 0.00006 -0.00031 184 4ZZ -0.00009 0.00068 -0.00160 -0.00026 -0.00159 185 4XY 0.00016 -0.00073 0.00057 0.00050 0.00086 186 4XZ -0.00039 0.00067 -0.00213 -0.00041 -0.00058 187 4YZ 0.00036 -0.00080 0.00163 0.00053 -0.00018 188 23 H 1S -0.00133 0.00170 -0.00367 0.00121 0.00096 189 2S -0.00255 0.00439 -0.00846 0.00595 -0.00210 51 52 53 54 55 51 3S 0.29970 52 3PX -0.00245 0.08952 53 3PY 0.00435 0.00269 0.08398 54 3PZ -0.00260 -0.00666 -0.00964 0.09195 55 4XX -0.00010 -0.00511 -0.00454 0.00526 0.00118 56 4YY -0.00536 0.00015 0.00608 -0.00099 -0.00036 57 4ZZ -0.00070 0.00464 -0.00344 -0.00210 -0.00016 58 4XY 0.00101 -0.00711 0.00020 0.00018 0.00038 59 4XZ 0.00188 0.00667 -0.00038 0.00520 -0.00022 60 4YZ -0.00259 0.00015 0.00090 -0.00596 -0.00041 61 5 C 1S 0.00711 -0.00084 -0.01351 0.00379 0.00216 62 2S 0.00810 0.00216 0.04063 -0.01061 -0.00521 63 2PX 0.00098 -0.00599 0.00153 0.00035 0.00017 64 2PY -0.12750 0.00090 -0.14546 -0.00131 0.00742 65 2PZ -0.00404 0.00207 0.01639 -0.00579 0.00047 66 3S -0.02985 0.00079 0.03373 -0.01156 -0.00463 67 3PX 0.00082 -0.00681 -0.00035 0.00325 0.00048 68 3PY -0.03370 0.00038 -0.06395 -0.00882 0.00309 69 3PZ -0.01160 0.00324 0.00875 -0.00784 -0.00035 70 4XX -0.00463 0.00049 -0.00309 -0.00035 0.00015 71 4YY 0.01315 0.00012 0.00455 0.00081 -0.00015 72 4ZZ -0.00633 -0.00076 -0.00447 0.00071 0.00029 73 4XY 0.00030 -0.00567 0.00012 0.00026 0.00033 74 4XZ -0.00109 -0.00057 0.00065 -0.00032 0.00003 75 4YZ -0.00036 -0.00013 0.00029 -0.00533 -0.00032 76 6 C 1S -0.00402 -0.00051 0.00566 0.00104 -0.00041 77 2S -0.01079 -0.00436 -0.01790 0.00711 0.00107 78 2PX 0.03952 0.00675 0.00684 -0.00969 -0.00144 79 2PY 0.07530 0.00923 0.05115 -0.00258 -0.00084 80 2PZ -0.00548 -0.00083 -0.02276 0.01823 0.00019 81 3S -0.00891 -0.00658 -0.01694 -0.00622 0.00055 82 3PX 0.03468 0.00149 0.00938 -0.01050 -0.00168 83 3PY 0.02661 0.00233 0.01655 0.01215 0.00079 84 3PZ 0.00691 0.00252 -0.01243 0.01600 0.00031 85 4XX -0.00152 -0.00028 -0.00057 0.00116 0.00014 86 4YY 0.00537 0.00065 0.00561 0.00009 -0.00023 87 4ZZ -0.00303 -0.00022 -0.00317 -0.00049 0.00007 88 4XY 0.00020 -0.00026 0.00004 -0.00015 -0.00005 89 4XZ 0.00005 -0.00073 0.00108 0.00081 0.00006 90 4YZ -0.00256 -0.00022 -0.00320 0.00057 0.00022 91 7 H 1S 0.00320 -0.00141 -0.00077 -0.00106 0.00043 92 2S -0.00158 -0.00407 -0.00135 0.00477 0.00114 93 8 H 1S 0.04074 0.00350 -0.01161 -0.02869 -0.00124 94 2S 0.04800 0.01054 -0.01449 -0.04380 -0.00279 95 9 H 1S -0.06133 -0.00466 0.00681 0.02343 -0.00169 96 2S -0.06554 -0.00745 0.01813 0.03477 -0.00053 97 10 H 1S 0.08407 -0.11431 -0.04014 0.03892 0.01170 98 2S -0.00289 -0.09567 -0.02901 0.02329 0.01089 99 11 H 1S -0.02339 0.01555 -0.01809 -0.00809 -0.00096 100 2S -0.00920 0.02373 -0.02506 -0.00413 -0.00069 101 12 H 1S 0.04579 0.00447 0.03712 0.00009 -0.00079 102 2S 0.05053 0.00653 0.04866 -0.00614 -0.00232 103 13 H 1S -0.03094 -0.00986 -0.01164 -0.01297 0.00040 104 2S -0.02878 -0.01930 -0.01969 -0.01250 0.00189 105 14 H 1S 0.08950 0.07948 -0.04327 0.08445 0.00247 106 2S 0.01723 0.07434 -0.03596 0.07343 0.00145 107 15 C 1S 0.00603 0.00258 -0.00138 -0.00199 -0.00022 108 2S -0.01057 -0.00155 0.00208 0.00236 0.00045 109 2PX -0.04475 -0.01674 -0.00892 0.02024 0.00135 110 2PY 0.01355 -0.00261 -0.00201 -0.00120 -0.00025 111 2PZ -0.03678 -0.00560 -0.01051 0.01454 0.00121 112 3S -0.05197 -0.00689 -0.00403 0.02699 0.00190 113 3PX -0.02563 -0.01261 -0.00949 0.00772 0.00125 114 3PY 0.00856 -0.00651 -0.00032 -0.00281 0.00021 115 3PZ -0.03311 -0.00748 -0.00453 0.01805 0.00144 116 4XX -0.00071 0.00061 -0.00059 -0.00042 0.00000 117 4YY 0.00020 -0.00016 0.00068 0.00073 0.00000 118 4ZZ 0.00187 -0.00024 0.00000 -0.00088 -0.00003 119 4XY -0.00001 -0.00075 -0.00019 -0.00038 0.00010 120 4XZ -0.00192 -0.00081 -0.00041 0.00036 0.00005 121 4YZ -0.00002 0.00038 -0.00055 -0.00082 0.00008 122 16 C 1S 0.00335 -0.00584 0.00265 -0.00412 -0.00047 123 2S -0.00887 0.00586 -0.00096 0.00855 0.00059 124 2PX -0.01016 0.01369 0.00636 0.00667 -0.00160 125 2PY -0.00582 -0.00731 0.00528 0.00234 -0.00001 126 2PZ -0.00609 -0.00551 0.00772 0.01773 -0.00171 127 3S 0.00949 0.00582 -0.00072 -0.00381 -0.00020 128 3PX -0.00936 0.01286 0.00418 0.01575 -0.00069 129 3PY 0.01674 -0.00519 0.00202 -0.01226 -0.00026 130 3PZ 0.00288 0.00182 0.00395 0.00424 -0.00158 131 4XX 0.00243 -0.00189 -0.00122 0.00315 -0.00016 132 4YY -0.00194 0.00060 0.00044 -0.00011 0.00005 133 4ZZ 0.00084 0.00066 0.00106 -0.00341 0.00003 134 4XY -0.00242 -0.00083 -0.00058 0.00082 0.00009 135 4XZ 0.00158 -0.00032 -0.00007 -0.00051 -0.00018 136 4YZ -0.00103 -0.00011 -0.00085 0.00082 0.00013 137 17 C 1S 0.00314 -0.00155 -0.00071 -0.00124 -0.00008 138 2S -0.00341 0.00382 0.00121 0.00029 -0.00015 139 2PX 0.00038 0.00198 -0.00105 0.00146 0.00005 140 2PY -0.00628 -0.00181 -0.00064 0.00031 0.00016 141 2PZ -0.01891 0.01102 0.00567 0.00132 -0.00021 142 3S -0.00242 0.00525 0.00124 -0.00005 -0.00046 143 3PX 0.00458 -0.00346 0.00254 -0.00192 0.00024 144 3PY -0.00326 -0.00046 -0.00032 0.00204 -0.00010 145 3PZ -0.00727 0.01112 0.00628 -0.00752 -0.00035 146 4XX 0.00115 -0.00001 0.00059 -0.00164 0.00007 147 4YY -0.00038 -0.00001 0.00027 -0.00041 -0.00002 148 4ZZ -0.00061 -0.00021 -0.00080 0.00195 -0.00004 149 4XY 0.00107 -0.00020 -0.00084 0.00076 -0.00008 150 4XZ -0.00065 -0.00006 0.00033 -0.00052 0.00003 151 4YZ 0.00180 -0.00112 -0.00110 0.00181 -0.00007 152 18 H 1S -0.00310 0.00941 -0.00408 -0.00719 0.00106 153 2S 0.00275 0.00612 -0.00225 -0.01608 0.00076 154 19 H 1S -0.01220 0.00312 -0.00013 0.00734 0.00000 155 2S -0.00777 -0.00796 -0.00472 0.01734 0.00030 156 20 H 1S 0.01369 -0.00206 0.00441 -0.00104 -0.00045 157 2S 0.01977 0.00143 0.00667 -0.00084 -0.00092 158 21 O 1S -0.00332 -0.00045 -0.00080 0.00172 0.00008 159 2S 0.01032 0.00002 0.00290 -0.00395 -0.00027 160 2PX 0.02827 0.00432 -0.00546 -0.00543 -0.00036 161 2PY -0.00052 -0.01130 0.00285 0.00823 0.00012 162 2PZ 0.01533 -0.01284 -0.00571 0.00173 -0.00001 163 3S 0.01657 0.00329 0.00200 -0.01488 -0.00070 164 3PX 0.02590 0.00338 -0.00406 -0.00691 -0.00060 165 3PY -0.00018 -0.00922 0.00203 0.00753 0.00009 166 3PZ 0.01563 -0.00801 -0.00284 0.00044 -0.00013 167 4XX -0.00108 -0.00082 -0.00012 0.00069 0.00007 168 4YY 0.00009 0.00026 0.00001 0.00025 0.00003 169 4ZZ 0.00049 0.00008 0.00027 0.00035 -0.00004 170 4XY -0.00072 -0.00023 0.00018 0.00030 0.00001 171 4XZ -0.00040 -0.00022 -0.00028 0.00015 0.00001 172 4YZ -0.00008 0.00051 0.00011 -0.00033 0.00000 173 22 O 1S 0.01103 -0.00320 -0.00239 0.00041 0.00000 174 2S -0.02543 0.00692 0.00384 0.00084 0.00006 175 2PX -0.01739 0.01447 0.01955 -0.03061 0.00174 176 2PY 0.02974 -0.01736 -0.00827 0.01335 0.00042 177 2PZ -0.02446 0.03553 0.03449 -0.05849 0.00088 178 3S -0.03651 0.01581 0.00656 0.00425 0.00011 179 3PX -0.01098 0.01124 0.01427 -0.02323 0.00141 180 3PY 0.01719 -0.00956 -0.00579 0.01114 0.00034 181 3PZ -0.01681 0.02405 0.02355 -0.04383 0.00078 182 4XX -0.00053 0.00054 0.00070 -0.00059 -0.00006 183 4YY 0.00119 -0.00055 -0.00030 0.00060 -0.00003 184 4ZZ 0.00009 -0.00061 -0.00056 -0.00012 0.00005 185 4XY -0.00054 0.00021 0.00084 -0.00072 0.00009 186 4XZ 0.00107 -0.00100 0.00006 -0.00054 0.00002 187 4YZ -0.00148 0.00170 0.00150 -0.00231 0.00001 188 23 H 1S 0.00412 -0.00075 0.00206 -0.00607 0.00015 189 2S 0.00763 -0.00132 0.00581 -0.01267 0.00037 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00034 0.00106 58 4XY -0.00003 -0.00036 0.00092 59 4XZ -0.00004 0.00031 -0.00051 0.00128 60 4YZ 0.00023 0.00018 -0.00002 -0.00041 0.00090 61 5 C 1S -0.00696 0.00218 0.00001 0.00007 -0.00026 62 2S 0.01203 -0.00498 -0.00002 -0.00011 0.00016 63 2PX 0.00035 -0.00064 0.01184 -0.00059 0.00042 64 2PY -0.00833 0.00846 -0.00040 -0.00064 0.00034 65 2PZ 0.00034 0.00093 0.00029 -0.00063 0.01073 66 3S 0.01315 -0.00633 -0.00031 -0.00109 0.00038 67 3PX 0.00013 -0.00076 0.00567 -0.00056 0.00013 68 3PY -0.00455 0.00447 0.00013 -0.00065 0.00027 69 3PZ 0.00080 0.00073 -0.00026 -0.00033 0.00533 70 4XX -0.00015 0.00029 -0.00033 0.00003 0.00032 71 4YY -0.00008 -0.00019 0.00003 0.00012 -0.00010 72 4ZZ -0.00019 0.00014 0.00028 -0.00007 -0.00017 73 4XY -0.00003 -0.00028 0.00087 -0.00043 0.00004 74 4XZ 0.00012 -0.00007 0.00043 -0.00011 0.00036 75 4YZ 0.00010 0.00017 0.00004 -0.00036 0.00064 76 6 C 1S -0.00061 0.00017 -0.00031 0.00007 0.00156 77 2S 0.00090 -0.00084 0.00058 0.00007 -0.00352 78 2PX -0.00251 0.00254 0.00061 0.00204 0.00250 79 2PY -0.00210 0.00141 -0.00065 0.00059 0.00466 80 2PZ 0.00064 0.00066 0.00299 0.00219 -0.00736 81 3S 0.00074 -0.00052 0.00081 -0.00023 -0.00199 82 3PX -0.00137 0.00199 0.00080 0.00168 0.00125 83 3PY -0.00057 -0.00059 -0.00008 0.00058 0.00038 84 3PZ -0.00115 0.00128 0.00092 0.00221 -0.00351 85 4XX -0.00022 0.00010 -0.00018 0.00011 0.00005 86 4YY 0.00008 -0.00010 -0.00002 0.00004 0.00018 87 4ZZ 0.00022 -0.00005 0.00016 -0.00006 -0.00001 88 4XY 0.00008 -0.00001 -0.00002 0.00001 -0.00014 89 4XZ -0.00008 -0.00002 0.00031 0.00000 0.00009 90 4YZ -0.00034 0.00021 -0.00008 0.00002 0.00020 91 7 H 1S -0.00012 0.00021 0.00015 -0.00059 -0.00111 92 2S -0.00041 0.00009 0.00064 -0.00126 -0.00261 93 8 H 1S 0.00002 -0.00009 -0.00036 0.00153 0.00076 94 2S -0.00025 0.00106 -0.00087 0.00195 0.00189 95 9 H 1S 0.00661 -0.00180 -0.00108 0.00100 0.00494 96 2S 0.00732 -0.00464 -0.00047 0.00155 0.00213 97 10 H 1S -0.00520 -0.00647 0.00962 -0.00734 -0.00335 98 2S -0.00317 -0.00636 0.00877 -0.00844 -0.00219 99 11 H 1S 0.00183 0.00158 -0.00785 0.00091 0.00187 100 2S -0.00151 0.00327 -0.00762 0.00206 0.00153 101 12 H 1S -0.00015 -0.00012 -0.00028 0.00015 0.00195 102 2S 0.00021 0.00026 -0.00031 0.00030 0.00306 103 13 H 1S 0.00267 -0.00011 0.00578 -0.00211 0.00565 104 2S -0.00045 0.00061 0.00596 -0.00299 0.00522 105 14 H 1S -0.00561 0.00352 -0.00686 0.01291 -0.00734 106 2S -0.00419 0.00436 -0.00689 0.01241 -0.00649 107 15 C 1S 0.00000 0.00015 0.00010 -0.00016 0.00021 108 2S -0.00001 -0.00013 0.00001 0.00013 0.00011 109 2PX -0.00089 0.00055 0.00051 0.00111 -0.00047 110 2PY -0.00114 0.00129 0.00052 0.00047 -0.00037 111 2PZ -0.00078 0.00068 0.00032 0.00096 -0.00016 112 3S 0.00053 -0.00068 0.00005 0.00172 -0.00187 113 3PX -0.00072 -0.00002 0.00098 -0.00035 0.00063 114 3PY -0.00112 0.00072 0.00058 -0.00062 0.00080 115 3PZ -0.00035 0.00002 0.00032 0.00074 -0.00095 116 4XX 0.00007 0.00004 -0.00006 -0.00007 -0.00001 117 4YY -0.00001 0.00000 -0.00001 0.00007 0.00002 118 4ZZ -0.00003 -0.00007 0.00003 -0.00009 -0.00002 119 4XY 0.00012 -0.00028 -0.00001 -0.00030 0.00007 120 4XZ 0.00008 -0.00009 -0.00004 -0.00009 -0.00006 121 4YZ 0.00013 -0.00024 0.00000 -0.00033 0.00008 122 16 C 1S -0.00003 -0.00090 0.00010 -0.00080 0.00001 123 2S -0.00036 0.00062 -0.00040 0.00173 -0.00028 124 2PX -0.00260 0.00545 -0.00005 0.00600 -0.00085 125 2PY 0.00098 -0.00142 -0.00009 -0.00091 0.00031 126 2PZ -0.00268 0.00478 0.00001 0.00695 -0.00091 127 3S -0.00232 0.00271 -0.00039 0.00120 0.00146 128 3PX -0.00185 0.00364 -0.00076 0.00547 -0.00163 129 3PY 0.00005 -0.00076 0.00047 -0.00194 0.00107 130 3PZ -0.00194 0.00350 -0.00019 0.00418 0.00018 131 4XX -0.00008 0.00029 0.00009 0.00013 -0.00011 132 4YY 0.00012 -0.00012 -0.00002 -0.00005 0.00004 133 4ZZ 0.00002 -0.00014 0.00000 -0.00012 0.00008 134 4XY -0.00006 -0.00003 0.00003 -0.00005 -0.00005 135 4XZ -0.00005 0.00023 0.00006 0.00000 0.00004 136 4YZ -0.00003 -0.00001 0.00000 -0.00009 -0.00005 137 17 C 1S -0.00001 -0.00016 0.00018 -0.00034 0.00007 138 2S -0.00024 0.00045 -0.00028 0.00069 -0.00008 139 2PX -0.00025 0.00057 -0.00040 0.00051 -0.00009 140 2PY -0.00010 -0.00022 0.00031 -0.00025 -0.00023 141 2PZ 0.00022 0.00029 -0.00056 0.00058 0.00013 142 3S -0.00022 0.00068 -0.00025 0.00089 -0.00008 143 3PX 0.00005 -0.00039 -0.00004 -0.00028 0.00000 144 3PY 0.00005 -0.00003 -0.00029 0.00019 -0.00009 145 3PZ 0.00021 -0.00024 -0.00027 0.00030 0.00027 146 4XX -0.00002 -0.00016 0.00003 -0.00003 0.00004 147 4YY 0.00003 -0.00002 0.00002 -0.00003 0.00001 148 4ZZ 0.00001 0.00015 -0.00004 0.00003 -0.00005 149 4XY -0.00004 0.00008 0.00004 -0.00001 0.00000 150 4XZ -0.00001 -0.00005 0.00002 -0.00004 0.00001 151 4YZ -0.00004 0.00007 0.00002 0.00001 0.00002 152 18 H 1S 0.00039 -0.00093 -0.00017 -0.00145 0.00019 153 2S 0.00075 -0.00171 0.00008 -0.00231 0.00071 154 19 H 1S -0.00008 0.00067 -0.00043 0.00052 -0.00015 155 2S -0.00003 0.00083 -0.00022 0.00011 -0.00045 156 20 H 1S -0.00051 0.00059 0.00016 0.00061 -0.00023 157 2S -0.00037 0.00075 -0.00002 0.00125 -0.00066 158 21 O 1S -0.00002 -0.00004 -0.00024 0.00011 -0.00017 159 2S -0.00008 0.00005 0.00059 -0.00019 0.00017 160 2PX -0.00094 -0.00020 0.00072 -0.00023 0.00090 161 2PY 0.00039 -0.00079 0.00027 -0.00035 0.00018 162 2PZ -0.00072 -0.00165 0.00121 -0.00095 0.00085 163 3S 0.00013 -0.00021 0.00094 -0.00105 0.00136 164 3PX -0.00057 -0.00019 0.00049 -0.00035 0.00090 165 3PY 0.00034 -0.00060 0.00011 -0.00013 -0.00013 166 3PZ -0.00043 -0.00118 0.00089 -0.00071 0.00052 167 4XX -0.00005 -0.00003 0.00006 0.00001 -0.00004 168 4YY -0.00004 0.00004 0.00001 0.00006 -0.00005 169 4ZZ 0.00000 0.00005 -0.00004 0.00005 -0.00007 170 4XY 0.00002 0.00002 -0.00001 0.00001 -0.00005 171 4XZ 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 172 4YZ 0.00006 0.00001 -0.00006 -0.00003 -0.00001 173 22 O 1S -0.00008 0.00015 0.00015 -0.00029 0.00002 174 2S 0.00025 -0.00025 -0.00041 0.00071 0.00012 175 2PX 0.00011 -0.00240 -0.00070 0.00096 0.00013 176 2PY -0.00044 -0.00002 -0.00011 0.00043 -0.00033 177 2PZ 0.00066 -0.00208 -0.00115 0.00066 0.00092 178 3S 0.00069 -0.00067 -0.00063 0.00143 -0.00087 179 3PX 0.00042 -0.00225 -0.00045 0.00020 -0.00011 180 3PY -0.00030 0.00003 -0.00015 0.00064 -0.00044 181 3PZ 0.00071 -0.00203 -0.00084 -0.00025 0.00092 182 4XX -0.00009 0.00016 -0.00002 0.00021 0.00002 183 4YY 0.00000 0.00004 -0.00007 0.00002 0.00004 184 4ZZ 0.00005 -0.00008 0.00003 -0.00027 0.00005 185 4XY 0.00000 -0.00010 -0.00003 0.00007 -0.00002 186 4XZ -0.00004 -0.00001 0.00008 -0.00006 0.00002 187 4YZ -0.00002 -0.00001 -0.00005 0.00010 0.00003 188 23 H 1S 0.00002 -0.00071 0.00025 -0.00033 0.00014 189 2S 0.00024 -0.00155 0.00032 -0.00092 0.00033 61 62 63 64 65 61 5 C 1S 2.05103 62 2S -0.05344 0.30657 63 2PX 0.00098 -0.00067 0.40828 64 2PY -0.00124 -0.00050 -0.00483 0.38421 65 2PZ -0.00245 0.00006 0.00260 0.00452 0.38879 66 3S -0.18686 0.28117 0.00286 -0.00538 -0.02251 67 3PX 0.00302 -0.00502 0.18886 -0.00461 0.00018 68 3PY 0.00048 0.00275 0.00020 0.17199 0.01100 69 3PZ -0.00204 0.01040 -0.00763 0.00751 0.17909 70 4XX -0.01778 -0.00010 -0.01105 0.01049 0.01141 71 4YY -0.01537 -0.00534 0.00005 -0.01544 -0.00085 72 4ZZ -0.01624 -0.00354 0.01017 0.00875 -0.00586 73 4XY 0.00041 -0.00075 0.01497 0.00015 0.00050 74 4XZ -0.00043 0.00098 0.01465 -0.00049 0.01179 75 4YZ -0.00139 0.00261 0.00010 0.00031 0.01238 76 6 C 1S 0.01270 -0.02437 -0.01611 -0.02405 0.06441 77 2S -0.02331 0.04045 0.03260 0.05062 -0.13788 78 2PX 0.02056 -0.04259 0.00572 -0.02082 0.09454 79 2PY 0.02979 -0.05680 -0.02549 -0.03258 0.12331 80 2PZ -0.05307 0.10940 0.08318 0.11292 -0.23614 81 3S -0.00212 0.01759 0.03075 0.03605 -0.10750 82 3PX 0.00405 -0.01143 0.00294 -0.00796 0.03874 83 3PY 0.00787 -0.01854 -0.00056 -0.01329 0.01926 84 3PZ -0.00609 0.02444 0.01890 0.05291 -0.09333 85 4XX 0.00174 -0.00418 -0.00692 -0.00068 0.00573 86 4YY 0.00159 -0.00339 -0.00076 -0.00958 0.00334 87 4ZZ -0.00514 0.00882 0.00551 0.00784 0.00085 88 4XY -0.00142 0.00264 -0.00084 -0.00038 -0.00418 89 4XZ 0.00202 -0.00374 0.00934 -0.00272 0.00372 90 4YZ 0.00343 -0.00672 -0.00320 0.00447 0.00867 91 7 H 1S -0.00687 0.01513 0.00999 0.01083 -0.03280 92 2S -0.00863 0.02059 0.02462 0.01642 -0.06470 93 8 H 1S -0.00079 0.00112 -0.00022 -0.00117 -0.00254 94 2S -0.00011 -0.00107 -0.00400 -0.00090 0.00656 95 9 H 1S -0.00723 0.01486 0.00172 -0.03614 -0.00438 96 2S -0.00942 0.01986 0.00523 -0.06070 -0.02131 97 10 H 1S 0.00795 -0.02052 0.02250 0.02888 -0.00288 98 2S 0.00877 -0.01910 0.04430 0.05318 -0.00164 99 11 H 1S -0.05220 0.10085 -0.24303 0.08994 0.06736 100 2S -0.00452 0.01854 -0.21225 0.07554 0.05649 101 12 H 1S 0.01132 -0.02324 -0.00612 -0.03140 0.03096 102 2S 0.01371 -0.02617 -0.01346 -0.06032 0.06513 103 13 H 1S -0.05193 0.10013 0.17744 0.08179 0.17894 104 2S -0.00709 0.02107 0.16320 0.06844 0.16104 105 14 H 1S 0.00824 -0.01972 -0.01899 0.02709 -0.01640 106 2S 0.00990 -0.02047 -0.03672 0.05280 -0.02339 107 15 C 1S -0.00166 0.00185 -0.00288 -0.00055 -0.00238 108 2S 0.00244 -0.00649 0.00761 -0.00141 0.01265 109 2PX 0.00587 -0.01460 0.01481 0.00244 0.02122 110 2PY 0.00085 -0.00281 0.00313 0.00405 -0.00087 111 2PZ 0.00610 -0.01915 0.01324 -0.00218 0.02402 112 3S 0.00490 0.00004 0.00756 0.01123 -0.01937 113 3PX 0.00519 -0.01675 0.02351 0.00139 0.03713 114 3PY 0.00185 -0.01205 0.00654 -0.00016 0.02657 115 3PZ 0.00683 -0.00829 0.01180 0.00046 0.00352 116 4XX -0.00059 0.00046 -0.00114 0.00007 0.00040 117 4YY 0.00007 -0.00044 0.00011 -0.00061 0.00112 118 4ZZ -0.00069 0.00056 -0.00023 -0.00037 -0.00266 119 4XY -0.00029 0.00033 0.00022 -0.00063 -0.00040 120 4XZ -0.00065 0.00111 -0.00115 0.00017 -0.00260 121 4YZ -0.00017 0.00026 0.00068 -0.00044 -0.00081 122 16 C 1S -0.00163 0.00392 0.00048 -0.00147 -0.00540 123 2S 0.00284 -0.00516 -0.00013 0.00171 0.00695 124 2PX 0.00761 -0.01592 -0.00894 0.01077 0.02400 125 2PY 0.00024 0.00165 0.00325 -0.00474 0.00201 126 2PZ 0.00723 -0.01448 -0.00566 0.00872 0.01935 127 3S 0.00803 -0.02610 -0.00696 0.00612 0.05483 128 3PX 0.00444 -0.00682 -0.01386 0.01448 0.00770 129 3PY -0.00038 -0.00281 0.00972 -0.00610 0.01260 130 3PZ 0.00572 -0.01613 -0.00704 0.00187 0.02835 131 4XX 0.00002 0.00012 0.00015 0.00063 -0.00043 132 4YY -0.00009 0.00009 0.00035 -0.00079 0.00067 133 4ZZ -0.00049 0.00097 -0.00041 -0.00041 -0.00128 134 4XY 0.00019 -0.00058 0.00076 0.00008 0.00081 135 4XZ 0.00008 0.00005 -0.00071 0.00015 -0.00032 136 4YZ 0.00012 -0.00081 0.00033 -0.00029 0.00123 137 17 C 1S -0.00081 0.00135 -0.00374 0.00010 0.00055 138 2S 0.00178 -0.00413 0.01047 0.00054 -0.00091 139 2PX 0.00161 -0.00369 0.00642 0.00193 -0.00244 140 2PY -0.00015 0.00017 0.00276 0.00019 -0.00371 141 2PZ 0.00324 -0.00473 0.02059 -0.00507 -0.00501 142 3S 0.00372 -0.00425 0.01295 -0.00120 -0.00310 143 3PX -0.00056 0.00217 -0.00851 -0.00454 -0.00157 144 3PY -0.00121 0.00177 -0.00455 0.00083 -0.00195 145 3PZ 0.00242 -0.00313 0.02041 -0.00619 -0.00640 146 4XX -0.00035 0.00008 -0.00052 -0.00042 0.00005 147 4YY -0.00006 0.00021 -0.00021 -0.00024 -0.00017 148 4ZZ 0.00017 -0.00017 0.00029 0.00042 -0.00017 149 4XY 0.00016 -0.00063 0.00013 -0.00017 0.00025 150 4XZ -0.00009 0.00012 -0.00065 -0.00003 -0.00006 151 4YZ 0.00032 -0.00076 0.00027 -0.00024 0.00053 152 18 H 1S -0.00121 0.00054 0.00087 -0.00170 -0.00048 153 2S -0.00249 0.00139 0.00697 -0.00923 0.00108 154 19 H 1S 0.00263 -0.00398 0.00815 0.00124 -0.00093 155 2S -0.00088 0.00101 -0.01237 0.00326 0.00551 156 20 H 1S 0.00022 0.00145 -0.00049 0.00212 -0.00313 157 2S -0.00026 0.00686 -0.00350 -0.00045 -0.01546 158 21 O 1S -0.00097 0.00159 -0.00536 0.00166 -0.00225 159 2S 0.00296 -0.00408 0.01249 -0.00437 0.00251 160 2PX 0.00522 -0.01658 0.02011 -0.00700 0.00936 161 2PY 0.00080 0.00170 0.00512 -0.00553 -0.00174 162 2PZ 0.00475 -0.01431 0.02825 -0.01084 -0.00318 163 3S 0.00117 -0.00632 0.02769 -0.00663 0.02082 164 3PX 0.00237 -0.00986 0.01328 -0.00556 0.00814 165 3PY 0.00024 0.00307 -0.00114 -0.00426 -0.00708 166 3PZ 0.00260 -0.00812 0.01852 -0.00752 -0.00701 167 4XX 0.00037 -0.00078 0.00055 -0.00045 0.00006 168 4YY 0.00027 -0.00068 0.00066 -0.00006 -0.00031 169 4ZZ -0.00009 0.00068 -0.00160 0.00026 -0.00159 170 4XY -0.00016 0.00072 -0.00057 0.00050 -0.00086 171 4XZ -0.00039 0.00067 -0.00213 0.00042 -0.00058 172 4YZ -0.00036 0.00080 -0.00162 0.00053 0.00018 173 22 O 1S 0.00050 -0.00095 -0.00022 0.00021 0.00099 174 2S -0.00051 0.00129 -0.00071 -0.00128 0.00010 175 2PX -0.00401 0.00755 0.00461 0.00151 -0.00984 176 2PY 0.00083 -0.00186 0.00438 0.00437 -0.00090 177 2PZ -0.00484 0.00963 -0.00317 -0.00206 -0.00686 178 3S -0.00476 0.00889 0.00468 0.00260 -0.01722 179 3PX -0.00426 0.00889 0.00504 0.00063 -0.01337 180 3PY -0.00002 -0.00098 0.00517 0.00467 -0.00306 181 3PZ -0.00459 0.00786 -0.00271 -0.00306 -0.00532 182 4XX 0.00047 -0.00037 -0.00112 -0.00001 0.00115 183 4YY 0.00027 -0.00032 -0.00009 -0.00005 0.00088 184 4ZZ 0.00023 0.00011 -0.00004 -0.00034 0.00014 185 4XY -0.00013 0.00025 0.00019 -0.00006 -0.00049 186 4XZ 0.00004 -0.00003 -0.00029 0.00008 0.00005 187 4YZ -0.00013 0.00003 0.00007 -0.00021 0.00006 188 23 H 1S -0.00133 0.00171 -0.00370 -0.00121 0.00096 189 2S -0.00256 0.00441 -0.00852 -0.00595 -0.00210 66 67 68 69 70 66 3S 0.29974 67 3PX -0.00244 0.08952 68 3PY -0.00436 -0.00267 0.08395 69 3PZ -0.00262 -0.00666 0.00961 0.09197 70 4XX -0.00010 -0.00512 0.00453 0.00526 0.00118 71 4YY -0.00537 0.00016 -0.00608 -0.00101 -0.00036 72 4ZZ -0.00069 0.00464 0.00345 -0.00209 -0.00016 73 4XY -0.00101 0.00710 0.00021 -0.00018 -0.00038 74 4XZ 0.00188 0.00668 0.00037 0.00520 -0.00022 75 4YZ 0.00258 -0.00015 0.00088 0.00597 0.00041 76 6 C 1S 0.00632 -0.00243 -0.00727 0.01103 0.00189 77 2S 0.02103 0.01302 0.01370 -0.04264 -0.00440 78 2PX -0.08131 0.00481 -0.01630 0.03226 0.00724 79 2PY -0.10654 -0.01312 0.00141 0.05392 0.00164 80 2PZ 0.09416 0.03812 0.04932 -0.12036 -0.00424 81 3S 0.00011 0.00751 0.01284 -0.01529 -0.00481 82 3PX -0.04023 0.00120 -0.00359 0.01149 0.00385 83 3PY -0.03012 0.00236 -0.00560 -0.00069 0.00011 84 3PZ 0.00609 0.01004 0.02111 -0.05336 -0.00011 85 4XX -0.00363 -0.00294 -0.00104 0.00125 0.00053 86 4YY -0.00666 -0.00048 -0.00358 0.00224 -0.00030 87 4ZZ 0.01155 0.00249 0.00396 0.00000 0.00006 88 4XY 0.00427 -0.00052 0.00017 -0.00233 -0.00018 89 4XZ -0.00374 0.00452 -0.00108 0.00131 -0.00030 90 4YZ -0.00653 -0.00142 0.00192 0.00442 0.00042 91 7 H 1S 0.04074 0.00349 0.01165 -0.02867 -0.00124 92 2S 0.04801 0.01053 0.01455 -0.04379 -0.00279 93 8 H 1S 0.00319 -0.00141 0.00077 -0.00106 0.00043 94 2S -0.00159 -0.00407 0.00134 0.00477 0.00114 95 9 H 1S 0.04579 0.00450 -0.03711 0.00005 -0.00079 96 2S 0.05053 0.00656 -0.04865 -0.00620 -0.00232 97 10 H 1S -0.02339 0.01553 0.01810 -0.00807 -0.00097 98 2S -0.00918 0.02370 0.02507 -0.00409 -0.00070 99 11 H 1S 0.08407 -0.11434 0.04001 0.03895 0.01172 100 2S -0.00290 -0.09569 0.02892 0.02331 0.01090 101 12 H 1S -0.06133 -0.00467 -0.00684 0.02343 -0.00169 102 2S -0.06555 -0.00745 -0.01817 0.03474 -0.00053 103 13 H 1S 0.08950 0.07945 0.04323 0.08451 0.00246 104 2S 0.01722 0.07430 0.03593 0.07349 0.00144 105 14 H 1S -0.03094 -0.00987 0.01165 -0.01296 0.00041 106 2S -0.02879 -0.01932 0.01970 -0.01249 0.00190 107 15 C 1S 0.00335 -0.00584 -0.00265 -0.00412 -0.00046 108 2S -0.00888 0.00586 0.00095 0.00855 0.00059 109 2PX -0.01017 0.01367 -0.00636 0.00667 -0.00160 110 2PY 0.00586 0.00731 0.00528 -0.00237 0.00001 111 2PZ -0.00609 -0.00550 -0.00776 0.01772 -0.00171 112 3S 0.00946 0.00583 0.00072 -0.00380 -0.00020 113 3PX -0.00936 0.01286 -0.00420 0.01575 -0.00069 114 3PY -0.01674 0.00519 0.00200 0.01228 0.00026 115 3PZ 0.00286 0.00182 -0.00396 0.00423 -0.00158 116 4XX 0.00242 -0.00189 0.00121 0.00315 -0.00016 117 4YY -0.00194 0.00060 -0.00043 -0.00011 0.00005 118 4ZZ 0.00085 0.00066 -0.00105 -0.00342 0.00003 119 4XY 0.00242 0.00083 -0.00057 -0.00082 -0.00009 120 4XZ 0.00158 -0.00032 0.00008 -0.00051 -0.00018 121 4YZ 0.00102 0.00011 -0.00085 -0.00081 -0.00013 122 16 C 1S 0.00604 0.00258 0.00138 -0.00199 -0.00022 123 2S -0.01058 -0.00155 -0.00209 0.00236 0.00045 124 2PX -0.04480 -0.01676 0.00888 0.02025 0.00135 125 2PY -0.01355 0.00261 -0.00201 0.00121 0.00025 126 2PZ -0.03680 -0.00561 0.01048 0.01454 0.00121 127 3S -0.05197 -0.00689 0.00399 0.02701 0.00190 128 3PX -0.02567 -0.01263 0.00947 0.00772 0.00126 129 3PY -0.00853 0.00651 -0.00033 0.00281 -0.00021 130 3PZ -0.03314 -0.00749 0.00449 0.01805 0.00144 131 4XX -0.00071 0.00061 0.00059 -0.00042 0.00000 132 4YY 0.00020 -0.00016 -0.00068 0.00073 0.00000 133 4ZZ 0.00188 -0.00025 0.00000 -0.00088 -0.00003 134 4XY 0.00001 0.00075 -0.00019 0.00038 -0.00010 135 4XZ -0.00192 -0.00081 0.00041 0.00036 0.00005 136 4YZ 0.00002 -0.00038 -0.00055 0.00082 -0.00008 137 17 C 1S 0.00315 -0.00156 0.00072 -0.00124 -0.00008 138 2S -0.00341 0.00384 -0.00122 0.00027 -0.00016 139 2PX 0.00038 0.00200 0.00102 0.00143 0.00005 140 2PY 0.00629 0.00182 -0.00064 -0.00032 -0.00016 141 2PZ -0.01893 0.01106 -0.00568 0.00130 -0.00021 142 3S -0.00242 0.00528 -0.00125 -0.00007 -0.00046 143 3PX 0.00460 -0.00347 -0.00254 -0.00193 0.00024 144 3PY 0.00327 0.00045 -0.00031 -0.00204 0.00010 145 3PZ -0.00727 0.01114 -0.00627 -0.00754 -0.00035 146 4XX 0.00115 -0.00001 -0.00058 -0.00164 0.00007 147 4YY -0.00038 -0.00001 -0.00027 -0.00041 -0.00002 148 4ZZ -0.00062 -0.00020 0.00080 0.00195 -0.00004 149 4XY -0.00107 0.00020 -0.00083 -0.00076 0.00008 150 4XZ -0.00065 -0.00006 -0.00033 -0.00052 0.00003 151 4YZ -0.00180 0.00112 -0.00109 -0.00181 0.00007 152 18 H 1S 0.01369 -0.00206 -0.00441 -0.00105 -0.00045 153 2S 0.01979 0.00144 -0.00668 -0.00085 -0.00092 154 19 H 1S -0.01223 0.00314 0.00011 0.00733 0.00000 155 2S -0.00780 -0.00796 0.00468 0.01735 0.00030 156 20 H 1S -0.00308 0.00941 0.00410 -0.00720 0.00106 157 2S 0.00278 0.00612 0.00229 -0.01611 0.00076 158 21 O 1S 0.01102 -0.00319 0.00238 0.00040 0.00000 159 2S -0.02541 0.00691 -0.00382 0.00084 0.00006 160 2PX -0.01735 0.01449 -0.01948 -0.03063 0.00174 161 2PY -0.02972 0.01732 -0.00819 -0.01329 -0.00042 162 2PZ -0.02446 0.03558 -0.03438 -0.05854 0.00088 163 3S -0.03650 0.01579 -0.00653 0.00427 0.00011 164 3PX -0.01095 0.01126 -0.01422 -0.02324 0.00141 165 3PY -0.01718 0.00954 -0.00573 -0.01110 -0.00034 166 3PZ -0.01680 0.02409 -0.02347 -0.04386 0.00078 167 4XX -0.00053 0.00054 -0.00070 -0.00059 -0.00006 168 4YY 0.00119 -0.00054 0.00030 0.00060 -0.00003 169 4ZZ 0.00009 -0.00062 0.00056 -0.00012 0.00005 170 4XY 0.00054 -0.00021 0.00084 0.00072 -0.00009 171 4XZ 0.00107 -0.00100 -0.00006 -0.00054 0.00002 172 4YZ 0.00148 -0.00170 0.00149 0.00231 -0.00001 173 22 O 1S -0.00332 -0.00045 0.00080 0.00172 0.00008 174 2S 0.01033 0.00002 -0.00289 -0.00395 -0.00027 175 2PX 0.02831 0.00429 0.00547 -0.00544 -0.00036 176 2PY 0.00056 0.01129 0.00286 -0.00824 -0.00012 177 2PZ 0.01535 -0.01286 0.00570 0.00172 -0.00001 178 3S 0.01656 0.00329 -0.00197 -0.01489 -0.00070 179 3PX 0.02593 0.00337 0.00407 -0.00692 -0.00060 180 3PY 0.00020 0.00922 0.00204 -0.00754 -0.00009 181 3PZ 0.01565 -0.00802 0.00284 0.00043 -0.00012 182 4XX -0.00108 -0.00082 0.00012 0.00069 0.00007 183 4YY 0.00010 0.00026 -0.00002 0.00025 0.00003 184 4ZZ 0.00049 0.00008 -0.00027 0.00035 -0.00004 185 4XY 0.00072 0.00023 0.00018 -0.00030 -0.00001 186 4XZ -0.00040 -0.00022 0.00028 0.00015 0.00001 187 4YZ 0.00008 -0.00051 0.00011 0.00033 0.00000 188 23 H 1S 0.00413 -0.00076 -0.00204 -0.00606 0.00015 189 2S 0.00766 -0.00135 -0.00578 -0.01266 0.00038 71 72 73 74 75 71 4YY 0.00124 72 4ZZ -0.00034 0.00106 73 4XY 0.00003 0.00036 0.00092 74 4XZ -0.00004 0.00031 0.00051 0.00128 75 4YZ -0.00023 -0.00018 -0.00002 0.00041 0.00090 76 6 C 1S 0.00078 -0.00456 -0.00116 0.00269 0.00413 77 2S -0.00222 0.00840 0.00206 -0.00551 -0.00774 78 2PX 0.00073 -0.00560 0.00153 -0.00796 0.00366 79 2PY 0.01000 -0.00743 0.00091 0.00348 -0.00353 80 2PZ -0.00263 0.00141 0.00349 -0.00550 -0.00854 81 3S -0.00180 0.00898 0.00210 -0.00331 -0.00583 82 3PX 0.00121 -0.00417 0.00124 -0.00466 0.00151 83 3PY 0.00365 -0.00270 0.00070 0.00013 -0.00302 84 3PZ -0.00042 -0.00124 0.00110 -0.00483 -0.00416 85 4XX -0.00014 -0.00034 -0.00024 -0.00015 0.00029 86 4YY 0.00086 -0.00041 0.00003 0.00015 -0.00032 87 4ZZ -0.00056 0.00028 0.00010 0.00050 0.00034 88 4XY -0.00003 0.00004 -0.00007 0.00015 -0.00002 89 4XZ 0.00018 0.00017 0.00036 0.00068 0.00003 90 4YZ -0.00021 0.00012 -0.00012 0.00012 0.00031 91 7 H 1S 0.00002 -0.00009 0.00036 0.00153 -0.00076 92 2S -0.00024 0.00105 0.00086 0.00195 -0.00189 93 8 H 1S -0.00012 0.00021 -0.00015 -0.00059 0.00111 94 2S -0.00042 0.00010 -0.00064 -0.00126 0.00261 95 9 H 1S -0.00014 -0.00013 0.00028 0.00015 -0.00195 96 2S 0.00022 0.00025 0.00030 0.00030 -0.00306 97 10 H 1S 0.00185 0.00158 0.00785 0.00092 -0.00187 98 2S -0.00149 0.00326 0.00762 0.00207 -0.00153 99 11 H 1S -0.00522 -0.00646 -0.00959 -0.00735 0.00334 100 2S -0.00319 -0.00635 -0.00875 -0.00845 0.00219 101 12 H 1S 0.00662 -0.00181 0.00108 0.00100 -0.00493 102 2S 0.00733 -0.00464 0.00046 0.00155 -0.00211 103 13 H 1S -0.00561 0.00354 0.00685 0.01291 0.00734 104 2S -0.00419 0.00437 0.00688 0.01242 0.00649 105 14 H 1S 0.00268 -0.00012 -0.00577 -0.00212 -0.00565 106 2S -0.00044 0.00060 -0.00596 -0.00299 -0.00522 107 15 C 1S -0.00003 -0.00090 -0.00010 -0.00080 -0.00001 108 2S -0.00036 0.00063 0.00040 0.00173 0.00028 109 2PX -0.00260 0.00545 0.00005 0.00600 0.00084 110 2PY -0.00097 0.00142 -0.00009 0.00091 0.00031 111 2PZ -0.00268 0.00478 -0.00001 0.00695 0.00090 112 3S -0.00232 0.00271 0.00039 0.00120 -0.00147 113 3PX -0.00185 0.00364 0.00075 0.00546 0.00163 114 3PY -0.00005 0.00076 0.00047 0.00194 0.00107 115 3PZ -0.00194 0.00350 0.00018 0.00418 -0.00019 116 4XX -0.00008 0.00029 -0.00009 0.00013 0.00011 117 4YY 0.00012 -0.00012 0.00002 -0.00005 -0.00004 118 4ZZ 0.00002 -0.00014 0.00000 -0.00012 -0.00008 119 4XY 0.00006 0.00003 0.00003 0.00005 -0.00005 120 4XZ -0.00005 0.00023 -0.00006 0.00000 -0.00004 121 4YZ 0.00004 0.00001 0.00000 0.00009 -0.00005 122 16 C 1S 0.00000 0.00015 -0.00010 -0.00016 -0.00021 123 2S -0.00001 -0.00013 -0.00001 0.00013 -0.00011 124 2PX -0.00089 0.00055 -0.00051 0.00111 0.00047 125 2PY 0.00114 -0.00130 0.00052 -0.00047 -0.00036 126 2PZ -0.00078 0.00068 -0.00031 0.00096 0.00016 127 3S 0.00052 -0.00067 -0.00005 0.00172 0.00187 128 3PX -0.00072 -0.00002 -0.00098 -0.00035 -0.00063 129 3PY 0.00113 -0.00072 0.00058 0.00062 0.00080 130 3PZ -0.00035 0.00002 -0.00032 0.00074 0.00095 131 4XX 0.00007 0.00004 0.00006 -0.00007 0.00001 132 4YY -0.00001 0.00000 0.00001 0.00007 -0.00002 133 4ZZ -0.00003 -0.00007 -0.00003 -0.00009 0.00002 134 4XY -0.00012 0.00028 -0.00001 0.00030 0.00007 135 4XZ 0.00008 -0.00009 0.00004 -0.00009 0.00006 136 4YZ -0.00013 0.00024 0.00000 0.00033 0.00008 137 17 C 1S -0.00001 -0.00016 -0.00018 -0.00034 -0.00007 138 2S -0.00024 0.00045 0.00028 0.00069 0.00007 139 2PX -0.00025 0.00057 0.00040 0.00051 0.00009 140 2PY 0.00010 0.00022 0.00030 0.00025 -0.00023 141 2PZ 0.00022 0.00029 0.00057 0.00058 -0.00013 142 3S -0.00022 0.00068 0.00025 0.00090 0.00008 143 3PX 0.00005 -0.00039 0.00003 -0.00028 0.00000 144 3PY -0.00005 0.00003 -0.00029 -0.00019 -0.00009 145 3PZ 0.00021 -0.00024 0.00027 0.00030 -0.00027 146 4XX -0.00002 -0.00016 -0.00003 -0.00003 -0.00004 147 4YY 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 148 4ZZ 0.00001 0.00015 0.00004 0.00003 0.00005 149 4XY 0.00004 -0.00008 0.00004 0.00001 0.00000 150 4XZ -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 151 4YZ 0.00004 -0.00007 0.00002 -0.00001 0.00002 152 18 H 1S -0.00051 0.00060 -0.00016 0.00061 0.00023 153 2S -0.00037 0.00075 0.00001 0.00125 0.00065 154 19 H 1S -0.00008 0.00067 0.00044 0.00052 0.00015 155 2S -0.00003 0.00083 0.00022 0.00011 0.00045 156 20 H 1S 0.00039 -0.00093 0.00018 -0.00145 -0.00019 157 2S 0.00075 -0.00172 -0.00008 -0.00231 -0.00071 158 21 O 1S -0.00008 0.00015 -0.00015 -0.00029 -0.00002 159 2S 0.00025 -0.00026 0.00040 0.00071 -0.00012 160 2PX 0.00011 -0.00239 0.00070 0.00096 -0.00013 161 2PY 0.00044 0.00002 -0.00011 -0.00043 -0.00033 162 2PZ 0.00066 -0.00208 0.00115 0.00066 -0.00092 163 3S 0.00069 -0.00067 0.00063 0.00143 0.00087 164 3PX 0.00042 -0.00225 0.00044 0.00020 0.00011 165 3PY 0.00030 -0.00003 -0.00015 -0.00064 -0.00044 166 3PZ 0.00072 -0.00203 0.00083 -0.00025 -0.00092 167 4XX -0.00009 0.00016 0.00002 0.00021 -0.00002 168 4YY 0.00000 0.00004 0.00007 0.00002 -0.00004 169 4ZZ 0.00005 -0.00009 -0.00003 -0.00027 -0.00005 170 4XY 0.00000 0.00010 -0.00003 -0.00007 -0.00003 171 4XZ -0.00004 -0.00001 -0.00008 -0.00006 -0.00002 172 4YZ 0.00002 0.00001 -0.00005 -0.00010 0.00003 173 22 O 1S -0.00002 -0.00004 0.00024 0.00011 0.00017 174 2S -0.00008 0.00005 -0.00059 -0.00019 -0.00017 175 2PX -0.00094 -0.00021 -0.00072 -0.00023 -0.00090 176 2PY -0.00039 0.00079 0.00027 0.00035 0.00018 177 2PZ -0.00072 -0.00165 -0.00121 -0.00095 -0.00084 178 3S 0.00013 -0.00022 -0.00094 -0.00105 -0.00137 179 3PX -0.00057 -0.00019 -0.00049 -0.00035 -0.00090 180 3PY -0.00034 0.00060 0.00012 0.00013 -0.00013 181 3PZ -0.00043 -0.00118 -0.00088 -0.00071 -0.00052 182 4XX -0.00005 -0.00003 -0.00006 0.00001 0.00004 183 4YY -0.00004 0.00004 -0.00001 0.00006 0.00005 184 4ZZ 0.00000 0.00005 0.00004 0.00005 0.00007 185 4XY -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 186 4XZ 0.00001 -0.00002 0.00005 -0.00001 0.00001 187 4YZ -0.00006 -0.00001 -0.00006 0.00003 -0.00001 188 23 H 1S 0.00002 -0.00071 -0.00025 -0.00033 -0.00014 189 2S 0.00024 -0.00155 -0.00032 -0.00092 -0.00033 76 77 78 79 80 76 6 C 1S 2.05539 77 2S -0.05964 0.32425 78 2PX -0.00414 0.01119 0.36208 79 2PY -0.00258 -0.00173 -0.02588 0.40928 80 2PZ 0.00103 0.00608 -0.04105 -0.00839 0.38249 81 3S -0.20722 0.29460 -0.02451 0.00122 -0.04150 82 3PX 0.00599 -0.00898 0.19051 0.02032 0.02341 83 3PY 0.01100 0.00750 0.00667 0.13638 0.02342 84 3PZ 0.00494 -0.00449 0.04800 0.00969 0.17154 85 4XX -0.01152 -0.01222 0.00695 -0.00507 -0.00256 86 4YY -0.01805 0.00132 -0.00442 0.02160 -0.00218 87 4ZZ -0.01386 -0.00723 -0.00709 -0.01089 0.00461 88 4XY 0.00183 -0.00408 -0.00834 -0.00243 0.00371 89 4XZ 0.00227 -0.00531 -0.00636 0.00467 0.00029 90 4YZ 0.00064 -0.00146 0.00302 -0.00254 -0.01126 91 7 H 1S 0.01340 -0.02783 -0.03374 0.00455 0.03267 92 2S 0.01944 -0.03267 -0.07707 -0.00144 0.06898 93 8 H 1S -0.00749 0.01694 0.03029 -0.01411 -0.01522 94 2S -0.01275 0.02440 0.06257 -0.02911 -0.03378 95 9 H 1S -0.00244 0.00764 -0.00919 -0.00913 -0.00212 96 2S -0.00297 0.01301 -0.03256 -0.02556 -0.00279 97 10 H 1S -0.00394 0.01087 -0.01109 -0.01067 0.01211 98 2S -0.00621 0.01381 -0.02754 -0.01999 0.01410 99 11 H 1S 0.00758 -0.01880 0.02399 0.00146 -0.02447 100 2S 0.01398 -0.02555 0.08456 0.01309 -0.02918 101 12 H 1S -0.05955 0.11267 -0.03674 0.26328 -0.02300 102 2S -0.01337 0.02603 -0.01214 0.24234 -0.02242 103 13 H 1S 0.00859 -0.02462 0.00259 0.00588 -0.02551 104 2S 0.01365 -0.03240 -0.00835 0.01049 -0.05772 105 14 H 1S -0.00213 0.00932 0.00776 -0.00469 0.02425 106 2S -0.00304 0.01041 0.00966 -0.01423 0.03380 107 15 C 1S -0.00167 0.00243 0.01276 0.00662 0.00401 108 2S 0.00082 -0.01495 -0.01894 -0.00683 -0.00945 109 2PX -0.00707 0.00808 -0.12559 -0.04884 -0.07155 110 2PY 0.00033 -0.00424 -0.03041 -0.02305 -0.01136 111 2PZ -0.01113 0.01637 -0.11415 -0.03324 -0.07668 112 3S 0.02052 -0.00436 -0.04805 -0.04969 0.01509 113 3PX 0.00123 -0.00419 -0.07639 -0.03217 -0.06549 114 3PY -0.00017 -0.00775 -0.02086 0.01227 -0.02429 115 3PZ 0.00288 0.00736 -0.08785 -0.02546 -0.03315 116 4XX -0.00199 0.00365 -0.00609 -0.00339 -0.00692 117 4YY 0.00017 -0.00124 0.00218 0.00332 0.00163 118 4ZZ 0.00013 -0.00082 0.00209 -0.00016 0.00376 119 4XY -0.00079 0.00193 -0.00276 0.00136 -0.00194 120 4XZ -0.00132 0.00312 -0.00608 -0.00243 -0.00172 121 4YZ -0.00088 0.00224 -0.00213 0.00111 -0.00162 122 16 C 1S -0.00114 0.00404 -0.00374 -0.00570 -0.00105 123 2S 0.00347 -0.00401 0.00920 0.00889 0.00594 124 2PX 0.00583 -0.01829 0.00320 0.00682 0.00280 125 2PY 0.00248 -0.00549 0.02460 0.02133 0.01511 126 2PZ 0.00553 -0.01443 0.00963 0.00601 0.00635 127 3S -0.00325 -0.02190 0.01341 0.05143 -0.02247 128 3PX 0.00526 -0.01328 0.01007 0.00737 0.01954 129 3PY -0.00267 -0.00273 0.00817 0.02109 -0.01118 130 3PZ 0.00045 -0.01539 0.01967 0.00915 -0.00857 131 4XX -0.00018 0.00024 0.00130 -0.00011 0.00110 132 4YY -0.00002 0.00001 -0.00059 0.00002 -0.00071 133 4ZZ -0.00013 0.00072 0.00044 -0.00069 0.00015 134 4XY -0.00038 0.00027 -0.00671 -0.00301 -0.00380 135 4XZ 0.00021 -0.00070 0.00222 0.00120 0.00187 136 4YZ -0.00053 0.00045 -0.00640 -0.00218 -0.00407 137 17 C 1S 0.00044 0.00015 0.00281 0.00018 0.00039 138 2S -0.00040 0.00053 -0.00700 -0.00144 -0.00097 139 2PX -0.00120 0.00192 -0.00923 -0.00113 -0.00165 140 2PY -0.00094 0.00121 -0.00768 0.00095 0.00121 141 2PZ -0.00069 0.00153 0.00176 0.00092 0.00296 142 3S -0.00178 -0.00022 -0.01483 -0.00208 0.00004 143 3PX -0.00090 -0.00027 -0.00021 0.00040 -0.00146 144 3PY -0.00040 -0.00005 -0.00394 -0.00156 0.00001 145 3PZ 0.00033 -0.00023 0.01288 0.00203 0.00851 146 4XX 0.00056 -0.00046 0.00293 0.00038 0.00066 147 4YY 0.00015 -0.00017 -0.00013 0.00015 0.00029 148 4ZZ -0.00036 0.00055 -0.00253 -0.00063 -0.00081 149 4XY 0.00035 -0.00077 0.00248 0.00082 0.00109 150 4XZ 0.00020 -0.00023 0.00059 -0.00012 0.00026 151 4YZ 0.00056 -0.00084 0.00279 0.00052 0.00105 152 18 H 1S -0.00247 0.00548 -0.02136 -0.01023 -0.01526 153 2S -0.00501 0.00767 -0.02726 -0.01592 -0.02904 154 19 H 1S -0.00159 0.00190 -0.00964 -0.00219 -0.00323 155 2S -0.00268 0.00304 -0.02048 -0.00445 -0.01337 156 20 H 1S 0.00728 -0.01743 0.02453 0.00108 0.02456 157 2S 0.00915 -0.01577 0.03753 0.00822 0.04109 158 21 O 1S -0.00055 0.00280 -0.00613 -0.00008 0.00044 159 2S 0.00207 -0.00568 0.01312 -0.00037 0.00092 160 2PX 0.01104 -0.01863 0.06905 0.01406 0.02061 161 2PY 0.00202 -0.00107 0.00560 -0.00400 0.00345 162 2PZ 0.01042 -0.01274 0.05966 0.01695 0.03118 163 3S -0.00275 -0.01073 0.03227 0.00198 -0.01438 164 3PX 0.00669 -0.01585 0.06103 0.01356 0.01720 165 3PY 0.00172 0.00046 0.00178 -0.00426 0.00674 166 3PZ 0.00935 -0.01029 0.05512 0.01747 0.03469 167 4XX 0.00007 0.00018 -0.00386 -0.00150 -0.00156 168 4YY 0.00010 0.00080 -0.00008 0.00087 0.00029 169 4ZZ 0.00052 0.00042 0.00246 0.00022 0.00223 170 4XY -0.00037 0.00098 -0.00284 -0.00046 -0.00027 171 4XZ -0.00015 0.00072 -0.00115 -0.00007 -0.00012 172 4YZ -0.00041 0.00062 -0.00100 0.00028 -0.00083 173 22 O 1S -0.00022 -0.00117 0.00063 0.00076 -0.00030 174 2S -0.00032 0.00238 -0.00359 -0.00223 -0.00319 175 2PX -0.00166 0.00953 -0.00376 -0.00691 -0.00464 176 2PY -0.00019 0.00238 -0.00706 -0.00855 -0.00365 177 2PZ 0.00011 0.00384 0.01334 0.00749 0.00381 178 3S 0.00409 0.00521 0.00170 -0.00495 0.01809 179 3PX -0.00060 0.00937 -0.00584 -0.00677 0.00020 180 3PY 0.00061 0.00226 -0.00264 -0.00786 0.00128 181 3PZ -0.00071 0.00479 0.00757 0.00489 -0.00081 182 4XX 0.00017 -0.00071 0.00062 0.00027 -0.00036 183 4YY -0.00034 -0.00003 -0.00058 -0.00013 -0.00124 184 4ZZ -0.00056 0.00036 -0.00177 -0.00065 -0.00164 185 4XY 0.00010 0.00027 0.00016 0.00011 0.00030 186 4XZ 0.00003 -0.00018 0.00038 0.00018 0.00024 187 4YZ 0.00000 0.00000 -0.00059 -0.00025 -0.00059 188 23 H 1S 0.00172 -0.00204 0.01213 0.00177 0.00298 189 2S 0.00251 -0.00265 0.02560 0.00434 0.00674 81 82 83 84 85 81 3S 0.32241 82 3PX -0.02527 0.11515 83 3PY -0.01321 0.01389 0.06047 84 3PZ -0.03998 0.04604 0.02065 0.09832 85 4XX -0.01118 0.00371 -0.00153 0.00001 0.00146 86 4YY 0.00387 -0.00090 0.00652 -0.00046 -0.00049 87 4ZZ -0.00653 -0.00420 -0.00359 0.00022 0.00006 88 4XY -0.00358 -0.00369 -0.00090 -0.00008 0.00007 89 4XZ -0.00311 -0.00253 0.00111 -0.00140 0.00006 90 4YZ -0.00005 -0.00007 -0.00194 -0.00389 0.00016 91 7 H 1S -0.06020 -0.02006 0.01149 0.00831 0.00343 92 2S -0.06071 -0.03812 0.01118 0.01500 0.00210 93 8 H 1S 0.04206 0.02593 -0.00636 -0.01485 0.00043 94 2S 0.05065 0.04156 -0.01566 -0.01948 0.00111 95 9 H 1S 0.00443 -0.01168 0.00984 -0.00209 -0.00013 96 2S 0.01396 -0.02717 0.00273 -0.00651 -0.00078 97 10 H 1S 0.01024 -0.00773 0.00434 0.00488 0.00000 98 2S 0.01263 -0.02177 0.00182 -0.00009 -0.00081 99 11 H 1S -0.02907 0.01527 -0.00620 0.00037 0.00422 100 2S -0.04721 0.04543 0.00649 0.01671 0.00580 101 12 H 1S 0.11495 -0.00544 0.08610 -0.00848 -0.00833 102 2S 0.03231 0.01119 0.07471 -0.00036 -0.00503 103 13 H 1S -0.01650 -0.00196 -0.00838 -0.02831 -0.00201 104 2S -0.01574 -0.01117 -0.00847 -0.04128 -0.00030 105 14 H 1S -0.00544 -0.00103 0.01112 0.02463 0.00129 106 2S -0.00174 0.00369 0.00400 0.02818 0.00242 107 15 C 1S 0.00545 -0.00211 0.00315 0.00584 -0.00165 108 2S 0.00341 0.00222 -0.01060 -0.01089 0.00321 109 2PX 0.01402 -0.07725 -0.02362 -0.06267 0.00444 110 2PY 0.00090 -0.01456 -0.00345 -0.02341 0.00366 111 2PZ 0.05458 -0.07322 -0.03333 -0.06252 0.00393 112 3S 0.01153 -0.01179 -0.02098 -0.01136 0.00511 113 3PX 0.01238 -0.04911 -0.01953 -0.05075 0.00340 114 3PY 0.00105 -0.01238 -0.00153 -0.02025 0.00222 115 3PZ 0.02295 -0.05310 -0.01766 -0.03831 0.00301 116 4XX 0.00941 -0.00464 -0.00409 -0.00569 -0.00047 117 4YY -0.00337 0.00137 0.00164 0.00184 0.00005 118 4ZZ -0.00482 0.00127 0.00264 0.00272 0.00021 119 4XY 0.00024 -0.00192 0.00214 -0.00164 -0.00036 120 4XZ 0.00299 -0.00420 -0.00126 -0.00207 -0.00031 121 4YZ 0.00132 -0.00315 0.00079 -0.00013 -0.00039 122 16 C 1S -0.00088 -0.00315 0.00141 -0.00236 -0.00058 123 2S -0.00772 0.00640 0.00190 0.00663 0.00122 124 2PX 0.01257 0.01927 -0.02062 0.00323 0.00602 125 2PY -0.01101 0.01973 0.00193 0.02322 -0.00217 126 2PZ -0.00500 0.02555 -0.01214 0.00099 0.00531 127 3S -0.00627 0.00909 0.00010 -0.00616 0.00382 128 3PX -0.00493 0.01789 -0.00701 0.01244 0.00394 129 3PY -0.00986 0.00105 0.00686 0.00238 -0.00249 130 3PZ 0.00356 0.02412 -0.01100 -0.00467 0.00477 131 4XX -0.00040 0.00126 -0.00026 0.00065 -0.00005 132 4YY 0.00164 -0.00014 -0.00055 -0.00038 0.00006 133 4ZZ -0.00060 -0.00026 0.00095 -0.00007 -0.00008 134 4XY 0.00096 -0.00420 -0.00153 -0.00362 0.00019 135 4XZ 0.00092 0.00229 -0.00100 0.00180 0.00005 136 4YZ 0.00269 -0.00449 -0.00187 -0.00368 0.00025 137 17 C 1S -0.00578 0.00103 0.00212 0.00103 0.00013 138 2S 0.00761 -0.00143 -0.00109 -0.00495 0.00008 139 2PX 0.01627 0.00059 -0.00340 -0.01171 -0.00038 140 2PY 0.01417 0.00120 0.00186 -0.00543 -0.00082 141 2PZ 0.00992 0.00154 -0.00728 0.00442 -0.00090 142 3S 0.00725 -0.00452 -0.00146 -0.00639 0.00027 143 3PX -0.00047 0.00192 0.00294 -0.00307 0.00012 144 3PY -0.00281 -0.00137 0.00214 -0.00171 -0.00014 145 3PZ -0.01020 0.00562 0.00603 0.01065 -0.00062 146 4XX -0.00435 0.00128 0.00265 0.00168 0.00014 147 4YY -0.00072 -0.00035 0.00014 0.00045 -0.00004 148 4ZZ 0.00508 -0.00082 -0.00295 -0.00203 -0.00010 149 4XY -0.00034 0.00199 0.00066 0.00125 0.00017 150 4XZ -0.00165 -0.00001 0.00047 0.00099 0.00008 151 4YZ -0.00501 0.00128 0.00164 0.00196 0.00029 152 18 H 1S 0.00986 -0.02181 0.00013 -0.01452 0.00008 153 2S 0.01297 -0.02657 -0.00084 -0.02284 -0.00087 154 19 H 1S 0.02171 -0.00246 -0.01271 -0.00648 -0.00041 155 2S 0.03676 -0.00762 -0.02331 -0.01667 -0.00013 156 20 H 1S -0.02913 0.02618 0.01047 0.01184 0.00239 157 2S -0.03878 0.03203 0.01813 0.02569 0.00120 158 21 O 1S -0.00091 0.00232 0.00432 -0.00490 -0.00004 159 2S 0.01006 -0.00346 -0.01247 0.00928 0.00041 160 2PX -0.07164 0.03902 0.03743 0.03986 0.00525 161 2PY -0.04813 -0.01897 0.00245 0.02102 0.00033 162 2PZ -0.11606 0.02489 0.06404 0.05194 0.00324 163 3S -0.00545 -0.00401 -0.01129 0.01490 -0.00117 164 3PX -0.05882 0.03395 0.03124 0.03323 0.00290 165 3PY -0.03056 -0.01266 0.00125 0.01501 0.00019 166 3PZ -0.08596 0.02655 0.04825 0.04597 0.00238 167 4XX -0.00036 -0.00227 -0.00021 -0.00146 0.00034 168 4YY 0.00331 0.00139 0.00022 -0.00122 -0.00003 169 4ZZ 0.00056 0.00196 -0.00014 0.00122 -0.00006 170 4XY 0.00225 -0.00192 -0.00108 -0.00122 -0.00021 171 4XZ -0.00047 -0.00090 0.00050 -0.00012 -0.00002 172 4YZ 0.00430 -0.00018 -0.00195 -0.00138 -0.00025 173 22 O 1S 0.00648 0.00010 -0.00382 -0.00054 0.00016 174 2S -0.01565 -0.00149 0.00856 -0.00260 -0.00015 175 2PX -0.01463 -0.00894 0.01868 -0.00556 -0.00284 176 2PY -0.02233 -0.01268 0.00426 -0.00731 0.00031 177 2PZ -0.00651 0.00429 0.01309 0.01187 -0.00284 178 3S -0.02716 0.00156 0.01462 0.01565 -0.00204 179 3PX -0.01031 -0.00964 0.01430 -0.00138 -0.00300 180 3PY -0.01752 -0.00805 0.00376 -0.00179 0.00018 181 3PZ -0.00432 -0.00035 0.01108 0.00553 -0.00243 182 4XX -0.00038 0.00074 -0.00023 -0.00011 0.00029 183 4YY -0.00027 -0.00064 -0.00002 -0.00131 0.00008 184 4ZZ 0.00161 -0.00159 -0.00074 -0.00141 -0.00007 185 4XY -0.00093 -0.00002 0.00074 0.00017 -0.00011 186 4XZ 0.00036 0.00054 -0.00019 0.00018 0.00003 187 4YZ 0.00033 -0.00031 0.00000 -0.00037 0.00002 188 23 H 1S -0.01988 0.00329 0.01057 0.00975 0.00043 189 2S -0.03337 0.00914 0.01918 0.01743 0.00014 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00074 0.00145 88 4XY -0.00025 0.00042 0.00050 89 4XZ 0.00036 -0.00005 0.00012 0.00080 90 4YZ -0.00014 -0.00001 -0.00024 -0.00007 0.00069 91 7 H 1S -0.00522 0.00583 0.00374 -0.00365 -0.00227 92 2S -0.00499 0.00636 0.00551 -0.00136 -0.00403 93 8 H 1S -0.00257 0.00005 0.00096 -0.00023 -0.00056 94 2S -0.00382 -0.00042 0.00057 -0.00106 -0.00007 95 9 H 1S 0.00080 -0.00010 -0.00063 0.00025 -0.00041 96 2S 0.00150 -0.00034 -0.00074 0.00070 -0.00058 97 10 H 1S -0.00150 0.00116 -0.00008 0.00098 0.00103 98 2S -0.00214 0.00228 -0.00024 0.00119 0.00088 99 11 H 1S -0.00292 0.00123 0.00000 -0.00736 0.00221 100 2S -0.00213 -0.00212 -0.00170 -0.00627 0.00321 101 12 H 1S 0.01643 -0.00987 -0.00313 0.00188 -0.00184 102 2S 0.01564 -0.00878 -0.00285 0.00274 -0.00123 103 13 H 1S -0.00252 0.00812 -0.00085 0.00433 0.00161 104 2S -0.00181 0.00540 -0.00071 0.00556 0.00299 105 14 H 1S -0.00101 -0.00009 -0.00009 -0.00074 0.00098 106 2S -0.00205 -0.00035 0.00015 -0.00102 0.00107 107 15 C 1S 0.00035 -0.00053 -0.00040 -0.00138 -0.00024 108 2S -0.00180 -0.00005 0.00127 0.00353 0.00079 109 2PX -0.00248 0.00107 0.00355 0.00702 0.00195 110 2PY -0.00289 0.00120 -0.00073 0.00350 -0.00063 111 2PZ -0.00056 -0.00172 0.00299 0.00288 0.00184 112 3S -0.00437 0.00028 0.00228 0.00461 -0.00003 113 3PX -0.00191 0.00066 0.00196 0.00470 0.00193 114 3PY 0.00015 -0.00086 -0.00017 0.00262 0.00023 115 3PZ -0.00113 -0.00039 0.00239 0.00304 0.00037 116 4XX 0.00000 0.00012 -0.00002 -0.00027 0.00016 117 4YY 0.00018 -0.00011 -0.00001 0.00007 -0.00004 118 4ZZ -0.00007 0.00006 -0.00004 0.00002 -0.00016 119 4XY 0.00013 0.00017 -0.00003 -0.00001 0.00001 120 4XZ 0.00002 0.00012 0.00013 0.00000 0.00002 121 4YZ 0.00019 0.00003 -0.00004 -0.00028 0.00000 122 16 C 1S -0.00021 0.00075 -0.00041 -0.00035 -0.00023 123 2S 0.00063 -0.00127 0.00057 0.00042 0.00020 124 2PX -0.00052 -0.00316 0.00186 0.00340 0.00077 125 2PY 0.00154 -0.00055 0.00100 -0.00121 0.00070 126 2PZ -0.00030 -0.00259 0.00132 0.00270 0.00064 127 3S 0.00229 -0.00391 0.00034 0.00204 0.00081 128 3PX -0.00040 -0.00183 0.00102 0.00161 0.00009 129 3PY 0.00159 0.00041 -0.00009 -0.00080 0.00049 130 3PZ -0.00030 -0.00267 0.00056 0.00211 0.00061 131 4XX -0.00002 0.00004 -0.00002 -0.00001 0.00003 132 4YY -0.00001 -0.00007 0.00004 0.00006 0.00002 133 4ZZ -0.00003 0.00011 -0.00010 -0.00009 -0.00009 134 4XY -0.00014 0.00008 0.00015 0.00029 0.00008 135 4XZ 0.00004 -0.00014 0.00006 -0.00002 0.00000 136 4YZ -0.00008 -0.00008 0.00014 0.00020 0.00006 137 17 C 1S 0.00012 0.00005 -0.00008 -0.00021 0.00008 138 2S -0.00017 0.00015 0.00004 0.00079 -0.00012 139 2PX 0.00010 0.00035 -0.00011 0.00051 -0.00001 140 2PY 0.00010 0.00049 0.00030 0.00036 0.00000 141 2PZ 0.00043 0.00007 -0.00016 -0.00021 -0.00018 142 3S -0.00001 0.00017 0.00013 0.00132 -0.00020 143 3PX 0.00018 0.00007 -0.00017 -0.00004 -0.00010 144 3PY -0.00011 0.00037 0.00012 0.00019 0.00001 145 3PZ 0.00031 0.00029 -0.00032 -0.00022 -0.00035 146 4XX -0.00002 0.00001 -0.00006 -0.00009 -0.00003 147 4YY 0.00002 0.00002 0.00004 0.00004 0.00000 148 4ZZ -0.00001 -0.00005 0.00002 0.00000 0.00001 149 4XY -0.00001 -0.00011 0.00001 0.00003 0.00001 150 4XZ -0.00003 0.00000 0.00001 0.00001 -0.00001 151 4YZ -0.00003 -0.00010 -0.00002 0.00009 0.00001 152 18 H 1S -0.00041 0.00042 -0.00030 0.00018 -0.00028 153 2S -0.00052 0.00119 -0.00027 -0.00003 -0.00006 154 19 H 1S 0.00004 -0.00012 0.00005 0.00015 0.00005 155 2S -0.00013 -0.00055 0.00040 -0.00007 0.00040 156 20 H 1S -0.00186 0.00093 -0.00061 0.00260 -0.00068 157 2S -0.00106 0.00101 -0.00062 0.00082 -0.00128 158 21 O 1S 0.00023 0.00028 0.00006 0.00016 -0.00004 159 2S -0.00057 -0.00073 -0.00024 -0.00033 0.00003 160 2PX -0.00063 -0.00150 -0.00124 0.00002 -0.00015 161 2PY -0.00012 0.00008 0.00006 0.00037 -0.00016 162 2PZ 0.00033 0.00018 -0.00018 0.00185 -0.00029 163 3S 0.00000 0.00002 -0.00066 -0.00128 0.00089 164 3PX -0.00012 -0.00064 -0.00115 -0.00045 -0.00004 165 3PY -0.00012 0.00003 0.00016 0.00013 -0.00027 166 3PZ 0.00031 -0.00019 -0.00042 0.00087 -0.00060 167 4XX -0.00012 -0.00005 0.00011 0.00028 0.00001 168 4YY 0.00005 -0.00008 -0.00002 0.00002 -0.00002 169 4ZZ -0.00003 -0.00002 -0.00007 -0.00009 -0.00007 170 4XY 0.00001 0.00009 0.00002 0.00003 -0.00003 171 4XZ 0.00004 0.00000 0.00003 -0.00008 -0.00001 172 4YZ 0.00005 -0.00001 -0.00002 -0.00018 0.00002 173 22 O 1S -0.00010 -0.00031 0.00006 0.00004 0.00004 174 2S 0.00016 0.00063 -0.00016 0.00011 -0.00001 175 2PX 0.00026 0.00265 -0.00115 -0.00161 -0.00050 176 2PY -0.00054 0.00067 -0.00047 0.00051 -0.00006 177 2PZ 0.00099 0.00150 -0.00068 -0.00201 -0.00048 178 3S 0.00017 0.00190 0.00008 -0.00077 -0.00019 179 3PX 0.00024 0.00241 -0.00085 -0.00155 -0.00045 180 3PY -0.00053 0.00060 -0.00034 0.00030 -0.00009 181 3PZ 0.00075 0.00124 -0.00066 -0.00166 -0.00040 182 4XX -0.00002 -0.00014 0.00003 0.00010 0.00000 183 4YY -0.00001 -0.00003 -0.00003 0.00005 0.00001 184 4ZZ -0.00002 0.00003 -0.00001 -0.00002 0.00000 185 4XY 0.00004 0.00007 -0.00002 -0.00008 -0.00002 186 4XZ -0.00001 -0.00002 0.00001 0.00002 0.00001 187 4YZ -0.00001 0.00003 0.00000 0.00002 -0.00002 188 23 H 1S -0.00014 0.00002 -0.00017 -0.00033 -0.00009 189 2S 0.00011 0.00022 -0.00051 -0.00109 -0.00023 91 92 93 94 95 91 7 H 1S 0.21682 92 2S 0.17849 0.17042 93 8 H 1S -0.02224 -0.02621 0.21682 94 2S -0.02621 -0.03351 0.17849 0.17042 95 9 H 1S -0.00965 -0.01855 -0.02200 -0.02601 0.21712 96 2S -0.01979 -0.02647 -0.02787 -0.03418 0.17441 97 10 H 1S 0.00338 0.01026 -0.00882 -0.02251 -0.01380 98 2S 0.00713 0.01758 -0.02194 -0.03844 -0.01178 99 11 H 1S -0.00882 -0.02251 0.00338 0.01027 -0.00689 100 2S -0.02194 -0.03844 0.00713 0.01759 -0.01106 101 12 H 1S -0.02200 -0.02601 -0.00965 -0.01855 0.00177 102 2S -0.02787 -0.03418 -0.01979 -0.02647 -0.00102 103 13 H 1S -0.00046 -0.00399 -0.00048 0.00121 -0.00564 104 2S -0.00035 -0.00265 0.00040 0.00205 -0.01299 105 14 H 1S -0.00048 0.00121 -0.00046 -0.00398 -0.00929 106 2S 0.00040 0.00205 -0.00035 -0.00264 -0.00662 107 15 C 1S -0.00034 -0.00222 -0.00030 0.00031 -0.00212 108 2S 0.00040 0.00164 0.00056 -0.00025 0.00347 109 2PX 0.00755 0.02105 0.00191 -0.00125 -0.00405 110 2PY 0.00082 0.00701 0.00091 0.00428 -0.01146 111 2PZ 0.01010 0.01366 0.00189 0.00149 -0.00400 112 3S 0.00524 0.01392 -0.00210 -0.00603 0.02476 113 3PX 0.00205 0.00772 0.00391 0.00369 -0.00356 114 3PY -0.00348 -0.00062 0.00240 0.00363 -0.01368 115 3PZ 0.01569 0.02345 -0.00308 -0.00689 -0.00178 116 4XX 0.00007 -0.00018 0.00003 0.00034 -0.00019 117 4YY 0.00001 0.00004 -0.00020 -0.00051 0.00019 118 4ZZ 0.00025 0.00049 -0.00010 -0.00020 -0.00024 119 4XY -0.00012 0.00029 -0.00054 -0.00129 0.00130 120 4XZ -0.00008 0.00075 -0.00001 -0.00042 0.00036 121 4YZ 0.00016 -0.00007 -0.00061 -0.00104 0.00063 122 16 C 1S -0.00030 0.00031 -0.00034 -0.00222 0.00503 123 2S 0.00056 -0.00025 0.00040 0.00164 -0.00907 124 2PX 0.00191 -0.00126 0.00756 0.02107 -0.01924 125 2PY -0.00091 -0.00429 -0.00083 -0.00701 0.01720 126 2PZ 0.00189 0.00149 0.01010 0.01367 -0.00410 127 3S -0.00210 -0.00603 0.00525 0.01393 -0.03397 128 3PX 0.00391 0.00368 0.00206 0.00774 -0.01561 129 3PY -0.00240 -0.00362 0.00345 0.00059 -0.00670 130 3PZ -0.00309 -0.00690 0.01568 0.02345 -0.00780 131 4XX 0.00003 0.00034 0.00007 -0.00017 0.00019 132 4YY -0.00020 -0.00051 0.00001 0.00004 0.00147 133 4ZZ -0.00010 -0.00019 0.00025 0.00048 -0.00093 134 4XY 0.00054 0.00129 0.00012 -0.00029 -0.00185 135 4XZ -0.00001 -0.00042 -0.00008 0.00075 0.00018 136 4YZ 0.00061 0.00104 -0.00016 0.00007 -0.00190 137 17 C 1S 0.00004 -0.00022 0.00004 -0.00022 -0.00016 138 2S 0.00037 0.00171 0.00037 0.00171 -0.00028 139 2PX -0.00002 0.00242 -0.00001 0.00241 0.00123 140 2PY 0.00032 0.00175 -0.00032 -0.00175 -0.00169 141 2PZ 0.00137 0.00097 0.00137 0.00096 0.00226 142 3S -0.00012 0.00158 -0.00012 0.00157 -0.00007 143 3PX -0.00161 -0.00108 -0.00160 -0.00108 0.00064 144 3PY -0.00012 0.00133 0.00011 -0.00133 0.00099 145 3PZ 0.00007 -0.00065 0.00007 -0.00066 0.00056 146 4XX -0.00018 -0.00047 -0.00018 -0.00047 -0.00033 147 4YY -0.00003 0.00007 -0.00003 0.00007 0.00004 148 4ZZ 0.00036 0.00052 0.00036 0.00052 0.00016 149 4XY -0.00020 -0.00055 0.00020 0.00055 0.00002 150 4XZ -0.00001 -0.00007 -0.00001 -0.00006 -0.00030 151 4YZ -0.00022 -0.00023 0.00022 0.00023 0.00039 152 18 H 1S 0.00080 0.00200 -0.00184 0.00093 -0.01099 153 2S -0.00054 0.00027 0.00543 0.00665 -0.00732 154 19 H 1S 0.00144 0.00213 0.00144 0.00213 0.00095 155 2S 0.00222 0.00309 0.00222 0.00310 0.00107 156 20 H 1S -0.00184 0.00094 0.00080 0.00200 -0.00264 157 2S 0.00544 0.00667 -0.00054 0.00026 -0.00410 158 21 O 1S 0.00024 0.00191 -0.00015 -0.00104 0.00035 159 2S 0.00002 -0.00376 0.00015 0.00263 -0.00099 160 2PX -0.00440 -0.01269 -0.00083 0.00145 -0.00065 161 2PY 0.00049 0.00301 -0.00005 -0.00519 0.00485 162 2PZ -0.00586 -0.00491 -0.00272 -0.00705 0.00630 163 3S -0.00454 -0.01267 0.00297 0.00656 -0.00317 164 3PX -0.00540 -0.01233 0.00003 0.00194 -0.00035 165 3PY 0.00130 0.00351 -0.00046 -0.00418 0.00492 166 3PZ -0.00405 -0.00432 -0.00220 -0.00521 0.00533 167 4XX 0.00036 0.00082 -0.00008 -0.00026 -0.00019 168 4YY -0.00004 0.00000 -0.00016 0.00006 0.00000 169 4ZZ -0.00013 -0.00012 0.00005 0.00021 -0.00004 170 4XY 0.00021 0.00069 -0.00012 -0.00024 -0.00017 171 4XZ 0.00015 0.00027 -0.00005 -0.00016 0.00001 172 4YZ -0.00002 -0.00027 -0.00001 0.00006 0.00009 173 22 O 1S -0.00015 -0.00104 0.00024 0.00191 0.00111 174 2S 0.00015 0.00263 0.00002 -0.00376 -0.00243 175 2PX -0.00084 0.00145 -0.00441 -0.01270 -0.00625 176 2PY 0.00005 0.00520 -0.00049 -0.00301 0.00395 177 2PZ -0.00272 -0.00704 -0.00586 -0.00492 -0.00270 178 3S 0.00296 0.00655 -0.00454 -0.01267 -0.00225 179 3PX 0.00003 0.00194 -0.00541 -0.01234 -0.00365 180 3PY 0.00046 0.00419 -0.00130 -0.00351 0.00324 181 3PZ -0.00220 -0.00520 -0.00405 -0.00433 -0.00043 182 4XX -0.00008 -0.00026 0.00036 0.00082 -0.00074 183 4YY -0.00016 0.00006 -0.00004 0.00000 0.00088 184 4ZZ 0.00005 0.00021 -0.00013 -0.00012 0.00000 185 4XY 0.00012 0.00024 -0.00021 -0.00069 -0.00031 186 4XZ -0.00005 -0.00016 0.00015 0.00027 0.00026 187 4YZ 0.00001 -0.00006 0.00002 0.00027 -0.00070 188 23 H 1S -0.00109 -0.00269 -0.00109 -0.00269 -0.00140 189 2S -0.00264 -0.00526 -0.00264 -0.00526 -0.00091 96 97 98 99 100 96 2S 0.16356 97 10 H 1S -0.00767 0.21431 98 2S 0.00024 0.17064 0.16970 99 11 H 1S -0.01807 -0.02888 -0.03603 0.21431 100 2S -0.02524 -0.03603 -0.04793 0.17066 0.16973 101 12 H 1S -0.00102 -0.00689 -0.01106 -0.01379 -0.01177 102 2S -0.00334 -0.01808 -0.02524 -0.00766 0.00025 103 13 H 1S -0.01413 0.01708 0.03326 -0.02506 -0.05273 104 2S -0.02006 0.03130 0.04345 -0.05130 -0.06033 105 14 H 1S -0.00533 -0.02507 -0.05273 0.01708 0.03327 106 2S -0.00314 -0.05131 -0.06033 0.03131 0.04347 107 15 C 1S -0.00397 -0.00033 -0.00255 0.00244 0.00265 108 2S 0.00648 0.00048 0.00507 -0.00534 -0.00611 109 2PX 0.00506 0.00531 0.00053 -0.01911 -0.01967 110 2PY -0.02194 0.00054 -0.00827 -0.00270 -0.00515 111 2PZ 0.00618 0.00392 0.00384 -0.02191 -0.04720 112 3S 0.03428 0.00629 0.01510 -0.00921 -0.01810 113 3PX 0.00292 0.01089 0.00989 -0.01935 -0.02280 114 3PY -0.01740 0.00529 -0.00196 -0.00549 -0.00423 115 3PZ 0.00603 0.00524 0.00594 -0.01790 -0.03308 116 4XX 0.00019 0.00014 0.00087 -0.00026 -0.00473 117 4YY 0.00012 -0.00034 -0.00083 0.00007 0.00179 118 4ZZ -0.00077 0.00035 0.00003 0.00054 0.00263 119 4XY 0.00179 0.00095 0.00128 -0.00039 -0.00036 120 4XZ 0.00123 0.00055 0.00062 -0.00001 -0.00092 121 4YZ 0.00132 0.00098 0.00229 -0.00070 -0.00069 122 16 C 1S 0.00458 0.00244 0.00265 -0.00033 -0.00255 123 2S -0.00599 -0.00533 -0.00610 0.00048 0.00507 124 2PX -0.02958 -0.01911 -0.01968 0.00531 0.00055 125 2PY 0.02380 0.00271 0.00520 -0.00054 0.00826 126 2PZ -0.01470 -0.02191 -0.04720 0.00392 0.00386 127 3S -0.03727 -0.00920 -0.01810 0.00628 0.01508 128 3PX -0.02076 -0.01936 -0.02282 0.01090 0.00992 129 3PY -0.00651 0.00550 0.00424 -0.00530 0.00194 130 3PZ -0.01654 -0.01790 -0.03309 0.00523 0.00595 131 4XX -0.00124 -0.00026 -0.00473 0.00014 0.00088 132 4YY 0.00224 0.00007 0.00179 -0.00033 -0.00083 133 4ZZ -0.00093 0.00054 0.00263 0.00035 0.00002 134 4XY -0.00028 0.00039 0.00036 -0.00095 -0.00128 135 4XZ -0.00080 -0.00001 -0.00092 0.00055 0.00062 136 4YZ -0.00131 0.00070 0.00069 -0.00098 -0.00229 137 17 C 1S 0.00049 0.00217 0.00277 0.00218 0.00277 138 2S -0.00331 -0.00640 -0.00710 -0.00642 -0.00711 139 2PX -0.00391 -0.00359 -0.00870 -0.00360 -0.00869 140 2PY 0.00499 0.00212 0.00627 -0.00211 -0.00625 141 2PZ 0.00622 -0.00924 -0.00230 -0.00927 -0.00232 142 3S -0.00350 -0.00930 -0.01086 -0.00932 -0.01087 143 3PX -0.00148 0.00511 0.00296 0.00514 0.00298 144 3PY 0.00243 -0.00369 -0.00519 0.00370 0.00519 145 3PZ 0.00285 -0.01036 0.00053 -0.01038 0.00052 146 4XX -0.00038 0.00057 0.00160 0.00057 0.00160 147 4YY 0.00028 0.00003 0.00075 0.00003 0.00074 148 4ZZ 0.00013 -0.00044 -0.00227 -0.00045 -0.00227 149 4XY -0.00007 -0.00028 -0.00144 0.00028 0.00144 150 4XZ 0.00000 0.00058 0.00143 0.00058 0.00144 151 4YZ -0.00050 -0.00027 -0.00335 0.00027 0.00336 152 18 H 1S -0.00796 0.00528 0.01839 -0.00278 -0.00868 153 2S -0.00373 0.00745 0.02165 -0.00790 -0.01529 154 19 H 1S 0.00160 -0.00381 -0.00701 -0.00382 -0.00700 155 2S 0.00182 0.00701 -0.00719 0.00701 -0.00719 156 20 H 1S -0.01051 -0.00278 -0.00868 0.00528 0.01840 157 2S -0.01335 -0.00790 -0.01528 0.00746 0.02166 158 21 O 1S 0.00089 -0.00020 -0.00152 0.00265 -0.00420 159 2S -0.00248 0.00087 0.00354 -0.00693 0.00485 160 2PX -0.01054 -0.00091 -0.00872 -0.00252 0.03468 161 2PY 0.00384 0.00318 -0.00633 -0.00124 0.03468 162 2PZ 0.00259 0.00365 -0.00948 -0.00617 0.06722 163 3S -0.00379 -0.00009 0.00769 -0.01144 0.01370 164 3PX -0.00831 -0.00234 -0.00924 0.00101 0.03138 165 3PY 0.00408 0.00277 -0.00558 0.00104 0.02360 166 3PZ 0.00127 0.00253 -0.00672 -0.00278 0.05007 167 4XX 0.00010 0.00074 0.00060 -0.00091 -0.00058 168 4YY -0.00010 0.00002 0.00007 -0.00092 -0.00286 169 4ZZ -0.00034 -0.00015 -0.00060 0.00113 0.00097 170 4XY 0.00001 0.00008 0.00024 -0.00002 -0.00099 171 4XZ 0.00008 0.00007 -0.00017 0.00135 0.00108 172 4YZ 0.00032 0.00004 0.00068 0.00066 -0.00230 173 22 O 1S -0.00395 0.00265 -0.00420 -0.00020 -0.00152 174 2S 0.00848 -0.00693 0.00485 0.00087 0.00354 175 2PX 0.00215 -0.00253 0.03467 -0.00092 -0.00874 176 2PY -0.01354 0.00126 -0.03475 -0.00319 0.00632 177 2PZ 0.00209 -0.00617 0.06719 0.00363 -0.00950 178 3S 0.01631 -0.01144 0.01372 -0.00010 0.00770 179 3PX 0.00331 0.00100 0.03137 -0.00234 -0.00925 180 3PY -0.00780 -0.00102 -0.02365 -0.00278 0.00557 181 3PZ 0.00471 -0.00278 0.05004 0.00251 -0.00674 182 4XX -0.00106 -0.00091 -0.00058 0.00074 0.00060 183 4YY -0.00042 -0.00092 -0.00287 0.00002 0.00007 184 4ZZ 0.00012 0.00113 0.00098 -0.00014 -0.00060 185 4XY 0.00007 0.00002 0.00099 -0.00008 -0.00024 186 4XZ -0.00013 0.00135 0.00108 0.00007 -0.00017 187 4YZ -0.00051 -0.00066 0.00229 -0.00004 -0.00068 188 23 H 1S -0.00041 0.00286 0.00816 0.00287 0.00817 189 2S 0.00084 0.00711 0.01719 0.00715 0.01721 101 102 103 104 105 101 12 H 1S 0.21712 102 2S 0.17440 0.16355 103 13 H 1S -0.00930 -0.00534 0.21401 104 2S -0.00663 -0.00315 0.17408 0.16112 105 14 H 1S -0.00563 -0.01412 -0.03223 -0.03678 0.21401 106 2S -0.01298 -0.02004 -0.03678 -0.04006 0.17409 107 15 C 1S 0.00502 0.00458 -0.00311 -0.00278 -0.00112 108 2S -0.00907 -0.00599 0.00858 0.01116 0.00057 109 2PX -0.01923 -0.02956 0.02860 0.05415 0.00433 110 2PY -0.01720 -0.02381 0.00459 0.00816 0.00213 111 2PZ -0.00413 -0.01473 0.02873 0.05645 0.00273 112 3S -0.03396 -0.03727 0.00058 0.00657 0.01572 113 3PX -0.01561 -0.02075 0.03475 0.05278 -0.00494 114 3PY 0.00671 0.00653 0.01502 0.02260 -0.00758 115 3PZ -0.00780 -0.01655 0.01564 0.03270 0.00472 116 4XX 0.00019 -0.00125 0.00072 0.00060 -0.00011 117 4YY 0.00147 0.00225 -0.00016 -0.00023 0.00037 118 4ZZ -0.00093 -0.00093 -0.00140 -0.00127 -0.00051 119 4XY 0.00185 0.00028 0.00009 -0.00026 -0.00145 120 4XZ 0.00018 -0.00080 -0.00068 -0.00038 -0.00055 121 4YZ 0.00191 0.00131 0.00021 0.00027 -0.00144 122 16 C 1S -0.00212 -0.00397 -0.00112 -0.00330 -0.00311 123 2S 0.00348 0.00649 0.00058 0.00324 0.00857 124 2PX -0.00405 0.00506 0.00434 0.01805 0.02861 125 2PY 0.01147 0.02196 -0.00213 -0.00696 -0.00461 126 2PZ -0.00399 0.00621 0.00273 0.01133 0.02872 127 3S 0.02476 0.03429 0.01573 0.02843 0.00056 128 3PX -0.00356 0.00293 -0.00495 -0.00010 0.03476 129 3PY 0.01368 0.01741 0.00757 0.00561 -0.01502 130 3PZ -0.00177 0.00605 0.00473 0.01315 0.01563 131 4XX -0.00019 0.00019 -0.00011 -0.00025 0.00072 132 4YY 0.00019 0.00012 0.00037 0.00041 -0.00016 133 4ZZ -0.00024 -0.00077 -0.00050 -0.00090 -0.00139 134 4XY -0.00130 -0.00179 0.00145 0.00262 -0.00009 135 4XZ 0.00036 0.00123 -0.00055 -0.00039 -0.00068 136 4YZ -0.00063 -0.00132 0.00144 0.00300 -0.00021 137 17 C 1S -0.00016 0.00049 -0.00126 -0.00175 -0.00126 138 2S -0.00028 -0.00331 0.00369 0.00565 0.00368 139 2PX 0.00123 -0.00391 0.00234 0.00424 0.00233 140 2PY 0.00169 -0.00500 0.00001 -0.00064 -0.00001 141 2PZ 0.00226 0.00621 0.00345 0.00350 0.00343 142 3S -0.00007 -0.00350 0.00384 0.00624 0.00382 143 3PX 0.00065 -0.00149 -0.00402 -0.00356 -0.00402 144 3PY -0.00099 -0.00243 -0.00228 -0.00304 0.00228 145 3PZ 0.00056 0.00284 0.00162 0.00024 0.00161 146 4XX -0.00033 -0.00038 -0.00048 -0.00069 -0.00048 147 4YY 0.00004 0.00028 -0.00020 -0.00002 -0.00020 148 4ZZ 0.00016 0.00013 0.00036 0.00038 0.00036 149 4XY -0.00002 0.00007 -0.00018 0.00023 0.00018 150 4XZ -0.00030 0.00000 -0.00032 -0.00020 -0.00032 151 4YZ -0.00039 0.00050 -0.00007 0.00058 0.00007 152 18 H 1S -0.00264 -0.01052 0.00331 0.00624 -0.00567 153 2S -0.00410 -0.01336 0.00704 0.00931 -0.01360 154 19 H 1S 0.00095 0.00160 0.00328 0.00479 0.00327 155 2S 0.00108 0.00183 0.00122 0.00333 0.00121 156 20 H 1S -0.01099 -0.00796 -0.00568 -0.01140 0.00331 157 2S -0.00733 -0.00375 -0.01361 -0.02181 0.00705 158 21 O 1S 0.00111 -0.00395 -0.00208 -0.00291 0.00064 159 2S -0.00244 0.00849 0.00337 0.00507 -0.00077 160 2PX -0.00626 0.00213 0.00267 0.00876 -0.00189 161 2PY -0.00396 0.01357 -0.00077 0.00152 -0.00337 162 2PZ -0.00271 0.00211 -0.00019 0.01087 -0.00646 163 3S -0.00227 0.01633 0.01618 0.01623 -0.00689 164 3PX -0.00366 0.00330 0.00111 0.00288 -0.00273 165 3PY -0.00325 0.00781 -0.00472 -0.00331 -0.00179 166 3PZ -0.00043 0.00472 -0.00422 0.00122 -0.00460 167 4XX -0.00074 -0.00106 0.00050 0.00164 -0.00008 168 4YY 0.00088 -0.00042 -0.00006 -0.00002 0.00042 169 4ZZ 0.00000 0.00012 -0.00160 -0.00229 0.00038 170 4XY 0.00031 -0.00007 -0.00023 -0.00051 0.00020 171 4XZ 0.00026 -0.00013 -0.00073 -0.00056 -0.00003 172 4YZ 0.00070 0.00051 -0.00028 -0.00112 -0.00003 173 22 O 1S 0.00035 0.00088 0.00064 0.00132 -0.00208 174 2S -0.00098 -0.00248 -0.00077 -0.00118 0.00338 175 2PX -0.00064 -0.01054 -0.00188 -0.01400 0.00268 176 2PY -0.00486 -0.00384 0.00338 0.00441 0.00076 177 2PZ 0.00629 0.00258 -0.00645 -0.01752 -0.00018 178 3S -0.00316 -0.00377 -0.00690 -0.01339 0.01619 179 3PX -0.00035 -0.00831 -0.00274 -0.01329 0.00111 180 3PY -0.00492 -0.00408 0.00179 0.00171 0.00472 181 3PZ 0.00532 0.00126 -0.00459 -0.01324 -0.00421 182 4XX -0.00019 0.00010 -0.00008 0.00032 0.00050 183 4YY 0.00000 -0.00010 0.00042 0.00060 -0.00006 184 4ZZ -0.00004 -0.00034 0.00038 0.00057 -0.00160 185 4XY 0.00017 -0.00001 -0.00020 -0.00065 0.00023 186 4XZ 0.00001 0.00008 -0.00003 0.00008 -0.00073 187 4YZ -0.00009 -0.00032 0.00003 0.00001 0.00028 188 23 H 1S -0.00140 -0.00041 -0.00222 -0.00368 -0.00221 189 2S -0.00092 0.00084 -0.00708 -0.01037 -0.00706 106 107 108 109 110 106 2S 0.16113 107 15 C 1S -0.00330 2.05308 108 2S 0.00324 -0.06286 0.33270 109 2PX 0.01803 -0.01221 0.01741 0.34242 110 2PY 0.00695 0.00371 -0.01183 0.03434 0.42497 111 2PZ 0.01131 0.01529 -0.02933 0.02636 -0.03325 112 3S 0.02842 -0.18263 0.28152 0.10224 0.01677 113 3PX -0.00011 -0.01806 0.03506 0.16254 0.02859 114 3PY -0.00564 0.00865 -0.00448 0.04631 0.11589 115 3PZ 0.01313 -0.00183 -0.01475 0.08400 0.00912 116 4XX -0.00025 -0.01179 -0.01278 -0.01049 0.00658 117 4YY 0.00041 -0.01784 0.00093 0.00643 -0.01078 118 4ZZ -0.00090 -0.01474 -0.00578 0.00129 0.01202 119 4XY -0.00262 -0.00063 0.00128 0.00331 -0.00290 120 4XZ -0.00039 0.00316 -0.00735 0.01278 -0.00826 121 4YZ -0.00300 0.00409 -0.00842 -0.01117 -0.00862 122 16 C 1S -0.00278 0.01946 -0.04185 -0.01189 0.07992 123 2S 0.01115 -0.04185 0.07829 0.02251 -0.16556 124 2PX 0.05416 -0.01190 0.02251 0.13932 0.01331 125 2PY -0.00820 -0.07991 0.16554 -0.01331 -0.31504 126 2PZ 0.05645 -0.00840 0.01272 0.08232 0.03434 127 3S 0.00653 0.00447 0.03068 0.06023 -0.13735 128 3PX 0.05280 -0.00320 0.00212 0.07700 0.01200 129 3PY -0.02261 0.00224 0.01574 -0.02453 -0.09665 130 3PZ 0.03269 -0.00318 0.01454 0.05481 0.03544 131 4XX 0.00059 0.00334 -0.00791 -0.00044 0.01281 132 4YY -0.00023 -0.00650 0.01154 -0.00054 -0.00792 133 4ZZ -0.00127 0.00325 -0.00764 -0.00157 0.01034 134 4XY 0.00026 -0.00006 0.00034 0.01189 0.00434 135 4XZ -0.00038 -0.00133 0.00298 0.00039 -0.00383 136 4YZ -0.00027 0.00092 -0.00183 0.00492 -0.00032 137 17 C 1S -0.00174 -0.00286 0.00527 -0.00857 -0.00963 138 2S 0.00563 0.00551 -0.01464 0.02218 0.03012 139 2PX 0.00422 0.01075 -0.02711 0.02420 0.01867 140 2PY 0.00064 0.00156 -0.00328 0.03590 -0.01880 141 2PZ 0.00348 -0.00789 0.01967 -0.03151 -0.01824 142 3S 0.00622 0.00916 -0.01113 0.03638 0.04924 143 3PX -0.00355 0.00767 -0.01352 0.01041 0.01855 144 3PY 0.00304 0.00143 -0.00371 0.03145 -0.00044 145 3PZ 0.00023 -0.00599 0.01156 -0.02417 -0.01695 146 4XX -0.00069 -0.00116 0.00290 -0.00675 0.00176 147 4YY -0.00002 0.00193 -0.00431 0.00949 -0.00461 148 4ZZ 0.00038 -0.00105 0.00196 -0.00517 0.00182 149 4XY -0.00023 -0.00082 0.00192 -0.00034 -0.00096 150 4XZ -0.00019 -0.00009 -0.00007 0.00371 0.00017 151 4YZ -0.00058 0.00005 -0.00007 0.00362 0.00213 152 18 H 1S -0.01140 0.01584 -0.03401 -0.00134 0.04278 153 2S -0.02179 0.02042 -0.03841 -0.01784 0.06078 154 19 H 1S 0.00477 -0.00336 0.00714 -0.01369 0.00473 155 2S 0.00332 -0.00356 0.00664 -0.01015 -0.00002 156 20 H 1S 0.00624 -0.06851 0.13599 0.06401 0.17727 157 2S 0.00933 -0.02081 0.04575 0.03223 0.14038 158 21 O 1S 0.00132 0.00440 -0.00607 0.02847 -0.00710 159 2S -0.00118 -0.00853 0.00924 -0.06321 0.02705 160 2PX -0.01401 -0.05347 0.11538 -0.17435 0.10182 161 2PY -0.00439 0.02651 -0.05416 0.10037 -0.03204 162 2PZ -0.01754 0.03345 -0.06345 0.17956 -0.06457 163 3S -0.01339 0.01976 -0.03003 -0.06685 -0.04149 164 3PX -0.01329 -0.02331 0.05692 -0.11112 0.05491 165 3PY -0.00170 0.01933 -0.04007 0.07233 -0.02487 166 3PZ -0.01326 0.01437 -0.02657 0.08930 -0.03614 167 4XX 0.00032 -0.00354 0.00550 0.00642 0.00750 168 4YY 0.00060 -0.00154 0.00155 -0.00410 0.00065 169 4ZZ 0.00057 -0.00135 0.00111 -0.00188 0.00511 170 4XY 0.00065 0.00430 -0.00853 0.00883 0.00300 171 4XZ 0.00008 0.00485 -0.00794 0.00432 -0.00345 172 4YZ -0.00001 -0.00278 0.00508 -0.01112 -0.00357 173 22 O 1S -0.00292 -0.00170 0.00532 -0.00451 -0.00148 174 2S 0.00508 0.00688 -0.01586 0.01401 0.01568 175 2PX 0.00879 0.01129 -0.02512 -0.06114 0.03318 176 2PY -0.00155 0.02311 -0.05556 0.02367 0.05523 177 2PZ 0.01089 0.00028 0.00149 -0.03610 -0.04719 178 3S 0.01625 -0.00348 -0.00640 0.01628 -0.02764 179 3PX 0.00289 0.00844 -0.01943 -0.05375 0.01922 180 3PY 0.00329 0.01444 -0.03835 0.01765 0.03849 181 3PZ 0.00124 0.00115 -0.00090 -0.03429 -0.03678 182 4XX 0.00164 0.00025 -0.00003 0.00308 0.00381 183 4YY -0.00002 0.00137 -0.00221 0.00102 0.00242 184 4ZZ -0.00229 0.00094 -0.00099 -0.00183 0.00241 185 4XY 0.00052 -0.00075 0.00160 -0.00269 -0.00545 186 4XZ -0.00056 -0.00001 -0.00001 0.00105 0.00122 187 4YZ 0.00112 0.00085 -0.00185 0.00176 0.00417 188 23 H 1S -0.00366 -0.00384 0.01010 -0.01754 0.00516 189 2S -0.01034 -0.00332 0.01008 -0.03701 -0.00500 111 112 113 114 115 111 2PZ 0.38140 112 3S -0.01912 0.32946 113 3PX 0.07936 0.06617 0.10157 114 3PY 0.01844 -0.00399 0.02834 0.05233 115 3PZ 0.17270 0.02106 0.06437 0.02385 0.10255 116 4XX 0.01243 -0.01158 -0.00265 0.00137 0.00385 117 4YY -0.00732 0.00191 0.00014 -0.00109 -0.00151 118 4ZZ -0.00263 -0.00444 0.00102 0.00183 -0.00150 119 4XY -0.01003 0.00206 0.00044 -0.00252 -0.00360 120 4XZ -0.00500 -0.00171 0.00273 -0.00090 0.00123 121 4YZ 0.01035 -0.01344 -0.00365 -0.00195 0.00118 122 16 C 1S -0.00833 0.00446 -0.00318 -0.00222 -0.00318 123 2S 0.01256 0.03068 0.00210 -0.01577 0.01452 124 2PX 0.08234 0.06026 0.07699 0.02452 0.05483 125 2PY -0.03468 0.13728 -0.01201 -0.09665 -0.03558 126 2PZ 0.11035 0.06707 0.03716 0.02000 0.07882 127 3S 0.06691 -0.02458 0.02889 0.01944 0.04037 128 3PX 0.03716 0.02893 0.03154 0.01677 0.03474 129 3PY -0.02012 -0.01950 -0.01679 -0.02383 -0.02163 130 3PZ 0.07883 0.04039 0.03473 0.02159 0.04847 131 4XX -0.00103 -0.00497 -0.00091 0.00322 0.00048 132 4YY 0.00117 0.01065 0.00166 -0.00294 -0.00086 133 4ZZ -0.00325 -0.00809 -0.00173 0.00223 -0.00151 134 4XY 0.00404 0.00620 0.00660 0.00174 0.00466 135 4XZ 0.00036 0.00370 0.00086 -0.00145 -0.00129 136 4YZ 0.01424 -0.00373 0.00513 0.00333 0.00743 137 17 C 1S 0.00324 0.00621 -0.00552 -0.00656 0.00075 138 2S -0.00696 -0.00845 0.01060 0.01475 0.00351 139 2PX -0.02243 -0.03895 0.01583 0.00211 -0.00871 140 2PY -0.03851 0.01679 0.03005 -0.02934 -0.02479 141 2PZ 0.00444 0.03285 -0.02372 -0.00004 -0.00322 142 3S -0.01049 0.00494 0.01256 0.02170 0.00916 143 3PX -0.01601 -0.01859 0.00432 0.00228 -0.00598 144 3PY -0.03306 0.00774 0.01064 -0.00455 -0.00934 145 3PZ -0.00494 0.00393 -0.01435 -0.00796 -0.01065 146 4XX 0.00521 -0.00077 -0.00230 -0.00068 0.00102 147 4YY -0.00668 -0.00356 0.00420 -0.00169 -0.00291 148 4ZZ 0.00335 0.00368 -0.00238 0.00184 0.00200 149 4XY 0.00274 0.00093 0.00328 -0.00219 -0.00140 150 4XZ -0.00217 0.00219 0.00069 0.00037 -0.00041 151 4YZ 0.00096 -0.00004 0.00071 0.00251 0.00199 152 18 H 1S 0.00688 -0.06445 0.00540 0.02858 0.00466 153 2S 0.01606 -0.06540 0.00314 0.02281 0.00253 154 19 H 1S 0.00981 0.02135 -0.00979 0.00998 0.00640 155 2S 0.02425 0.02862 -0.00541 0.01226 0.01649 156 20 H 1S -0.18640 0.14125 0.01565 0.03927 -0.06364 157 2S -0.16001 0.05177 -0.00640 0.02553 -0.05870 158 21 O 1S -0.02255 0.03805 -0.00245 -0.01032 0.01023 159 2S 0.05292 -0.09416 0.01028 0.02202 -0.02383 160 2PX 0.17493 0.03583 -0.03098 0.01251 0.03242 161 2PY -0.06911 -0.06625 -0.00318 0.04639 -0.00298 162 2PZ -0.08392 -0.06662 0.07832 -0.02617 -0.03389 163 3S 0.04154 -0.16172 0.00498 0.00947 -0.04390 164 3PX 0.08191 0.00106 -0.02338 0.00017 0.00305 165 3PY -0.05181 -0.04605 -0.00138 0.02972 -0.00269 166 3PZ -0.05852 -0.03824 0.03830 -0.01830 -0.02957 167 4XX 0.00694 0.00724 0.00463 0.00315 0.00482 168 4YY 0.00356 0.00302 0.00024 -0.00239 0.00102 169 4ZZ -0.00885 0.00321 -0.00318 0.00102 -0.00316 170 4XY -0.00989 -0.00471 0.00137 0.00194 -0.00193 171 4XZ 0.00099 -0.00513 0.00078 -0.00074 0.00172 172 4YZ 0.00224 0.00371 -0.00503 -0.00150 -0.00018 173 22 O 1S 0.00849 -0.02092 0.00014 0.01010 -0.00033 174 2S -0.01511 0.04334 0.00050 -0.01708 0.00561 175 2PX -0.03704 -0.05116 -0.05259 -0.00481 -0.01406 176 2PY -0.01511 -0.12318 -0.01700 0.06514 0.02414 177 2PZ -0.04998 -0.01939 -0.03406 -0.03689 -0.04133 178 3S -0.06714 0.07281 -0.00581 -0.05141 -0.02527 179 3PX -0.04040 -0.04116 -0.04439 -0.00788 -0.01919 180 3PY -0.01584 -0.08175 -0.01214 0.04292 0.01377 181 3PZ -0.04199 -0.01979 -0.02814 -0.02796 -0.03335 182 4XX 0.00442 0.00101 0.00154 0.00211 0.00297 183 4YY 0.00138 -0.00652 -0.00010 0.00345 0.00206 184 4ZZ 0.00014 -0.00173 -0.00020 0.00135 -0.00035 185 4XY -0.00043 -0.00092 -0.00255 -0.00148 -0.00006 186 4XZ -0.00015 0.00037 0.00089 -0.00016 -0.00045 187 4YZ -0.00010 -0.00063 0.00064 0.00049 -0.00007 188 23 H 1S 0.01063 0.00618 -0.00876 0.00012 0.00252 189 2S -0.00070 -0.00751 -0.01894 -0.01028 -0.01068 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00092 0.00121 118 4ZZ -0.00042 -0.00023 0.00151 119 4XY -0.00064 0.00014 0.00033 0.00141 120 4XZ -0.00027 0.00074 -0.00046 0.00037 0.00146 121 4YZ 0.00069 -0.00016 0.00001 -0.00049 -0.00020 122 16 C 1S 0.00334 -0.00650 0.00325 0.00006 -0.00133 123 2S -0.00792 0.01154 -0.00764 -0.00035 0.00298 124 2PX -0.00044 -0.00054 -0.00158 -0.01189 0.00038 125 2PY -0.01281 0.00792 -0.01034 0.00434 0.00383 126 2PZ -0.00104 0.00119 -0.00328 -0.00404 0.00036 127 3S -0.00497 0.01064 -0.00808 -0.00620 0.00369 128 3PX -0.00092 0.00166 -0.00174 -0.00660 0.00085 129 3PY -0.00321 0.00294 -0.00223 0.00174 0.00145 130 3PZ 0.00048 -0.00085 -0.00153 -0.00466 -0.00129 131 4XX 0.00057 -0.00030 0.00023 0.00013 -0.00003 132 4YY -0.00030 -0.00002 -0.00030 -0.00011 -0.00020 133 4ZZ 0.00023 -0.00030 0.00070 -0.00001 -0.00016 134 4XY -0.00013 0.00011 0.00001 0.00016 0.00047 135 4XZ -0.00003 -0.00020 -0.00016 -0.00047 -0.00001 136 4YZ 0.00053 -0.00017 -0.00010 -0.00046 -0.00008 137 17 C 1S -0.00034 0.00082 -0.00094 -0.00144 -0.00014 138 2S 0.00101 -0.00206 0.00202 0.00332 -0.00031 139 2PX 0.00386 -0.00326 0.00308 0.00435 -0.00285 140 2PY 0.00007 -0.00247 0.00304 0.00831 0.00027 141 2PZ -0.00211 0.00262 -0.00300 -0.00413 0.00257 142 3S -0.00068 -0.00155 0.00194 0.00322 0.00130 143 3PX 0.00004 -0.00139 0.00271 0.00244 -0.00115 144 3PY -0.00196 0.00098 0.00094 0.00366 0.00182 145 3PZ -0.00337 0.00123 0.00121 -0.00075 -0.00052 146 4XX -0.00065 -0.00013 0.00065 0.00022 -0.00064 147 4YY -0.00010 0.00016 0.00024 -0.00002 0.00026 148 4ZZ 0.00093 -0.00007 -0.00095 -0.00034 0.00019 149 4XY -0.00014 -0.00051 0.00063 0.00040 -0.00057 150 4XZ -0.00060 0.00030 0.00011 -0.00024 0.00040 151 4YZ -0.00100 0.00047 0.00035 -0.00007 0.00010 152 18 H 1S 0.00320 0.00010 0.00218 -0.00196 -0.00102 153 2S 0.00456 -0.00305 0.00384 -0.00050 -0.00235 154 19 H 1S 0.00209 0.00027 -0.00326 -0.00170 0.00169 155 2S 0.00606 0.00021 -0.00693 -0.00342 0.00275 156 20 H 1S -0.01054 0.00073 0.00517 0.00526 -0.00249 157 2S -0.00785 0.00043 0.00636 0.00509 -0.00158 158 21 O 1S -0.00380 0.00175 -0.00040 0.00464 0.00465 159 2S 0.00966 -0.00387 0.00136 -0.01079 -0.01077 160 2PX -0.00925 -0.00795 0.01377 -0.00503 -0.02056 161 2PY -0.01150 0.01635 -0.00470 -0.01092 0.01334 162 2PZ -0.02945 0.00707 0.02204 0.01434 0.00272 163 3S 0.00849 -0.00075 0.00096 -0.01392 -0.00880 164 3PX -0.00800 -0.00475 0.01100 -0.00070 -0.01289 165 3PY -0.00761 0.01098 -0.00318 -0.00641 0.00931 166 3PZ -0.02056 0.00451 0.01521 0.00858 -0.00008 167 4XX -0.00042 -0.00005 0.00026 -0.00023 -0.00014 168 4YY 0.00064 -0.00083 0.00020 0.00083 -0.00062 169 4ZZ -0.00002 0.00015 -0.00022 -0.00003 0.00023 170 4XY 0.00042 0.00031 -0.00030 0.00009 0.00091 171 4XZ -0.00011 0.00016 0.00012 0.00021 0.00050 172 4YZ 0.00104 -0.00021 -0.00103 -0.00037 -0.00017 173 22 O 1S 0.00008 -0.00110 -0.00032 -0.00021 -0.00015 174 2S 0.00016 0.00171 0.00077 0.00017 0.00040 175 2PX -0.00183 0.00288 0.00244 0.00613 -0.00037 176 2PY -0.00105 0.00510 0.00004 0.00393 0.00138 177 2PZ -0.00139 -0.00216 0.00311 -0.00420 -0.00223 178 3S -0.00282 0.00275 0.00137 0.00078 0.00185 179 3PX -0.00099 0.00135 0.00204 0.00443 -0.00032 180 3PY -0.00126 0.00388 0.00021 0.00247 0.00119 181 3PZ -0.00097 -0.00100 0.00215 -0.00168 -0.00131 182 4XX -0.00008 0.00010 0.00000 -0.00043 -0.00002 183 4YY 0.00013 0.00005 0.00001 0.00038 -0.00010 184 4ZZ 0.00032 -0.00010 -0.00006 -0.00007 0.00006 185 4XY -0.00033 0.00039 -0.00018 0.00031 0.00007 186 4XZ 0.00004 -0.00026 0.00014 -0.00002 -0.00007 187 4YZ 0.00012 -0.00028 0.00032 -0.00034 -0.00012 188 23 H 1S -0.00343 0.00043 0.00164 0.00034 -0.00048 189 2S -0.00560 0.00067 0.00389 0.00086 -0.00191 121 122 123 124 125 121 4YZ 0.00192 122 16 C 1S -0.00093 2.05308 123 2S 0.00185 -0.06286 0.33270 124 2PX -0.00492 -0.01220 0.01740 0.34244 125 2PY -0.00029 -0.00373 0.01185 -0.03438 0.42491 126 2PZ -0.01424 0.01530 -0.02933 0.02634 0.03329 127 3S 0.00375 -0.18260 0.28149 0.10219 -0.01671 128 3PX -0.00513 -0.01805 0.03504 0.16259 -0.02863 129 3PY 0.00334 -0.00865 0.00450 -0.04638 0.11589 130 3PZ -0.00743 -0.00182 -0.01478 0.08399 -0.00915 131 4XX -0.00053 -0.01179 -0.01278 -0.01048 -0.00659 132 4YY 0.00017 -0.01784 0.00092 0.00641 0.01079 133 4ZZ 0.00010 -0.01474 -0.00577 0.00131 -0.01203 134 4XY -0.00046 0.00063 -0.00128 -0.00333 -0.00291 135 4XZ 0.00008 0.00317 -0.00736 0.01277 0.00827 136 4YZ 0.00070 -0.00409 0.00842 0.01118 -0.00858 137 17 C 1S 0.00161 -0.00286 0.00527 -0.00857 0.00963 138 2S -0.00379 0.00551 -0.01465 0.02218 -0.03011 139 2PX -0.00469 0.01075 -0.02712 0.02420 -0.01864 140 2PY -0.00711 -0.00155 0.00326 -0.03587 -0.01886 141 2PZ 0.00333 -0.00789 0.01967 -0.03155 0.01821 142 3S -0.00454 0.00917 -0.01113 0.03638 -0.04922 143 3PX -0.00194 0.00767 -0.01352 0.01042 -0.01853 144 3PY -0.00374 -0.00142 0.00370 -0.03143 -0.00049 145 3PZ 0.00251 -0.00599 0.01157 -0.02419 0.01695 146 4XX 0.00026 -0.00117 0.00290 -0.00674 -0.00177 147 4YY -0.00001 0.00193 -0.00431 0.00949 0.00462 148 4ZZ -0.00011 -0.00105 0.00196 -0.00517 -0.00182 149 4XY -0.00007 0.00082 -0.00192 0.00033 -0.00096 150 4XZ 0.00019 -0.00009 -0.00007 0.00371 -0.00017 151 4YZ 0.00031 -0.00005 0.00007 -0.00361 0.00214 152 18 H 1S 0.00703 -0.06852 0.13600 0.06406 -0.17713 153 2S 0.00678 -0.02081 0.04576 0.03227 -0.14026 154 19 H 1S -0.00034 -0.00336 0.00714 -0.01369 -0.00474 155 2S -0.00071 -0.00355 0.00663 -0.01015 0.00000 156 20 H 1S -0.01446 0.01584 -0.03400 -0.00133 -0.04277 157 2S -0.01087 0.02042 -0.03840 -0.01783 -0.06079 158 21 O 1S -0.00411 -0.00170 0.00532 -0.00451 0.00147 159 2S 0.00899 0.00688 -0.01586 0.01402 -0.01566 160 2PX 0.01300 0.01129 -0.02511 -0.06112 -0.03317 161 2PY 0.00898 -0.02311 0.05556 -0.02366 0.05517 162 2PZ -0.00013 0.00026 0.00156 -0.03612 0.04727 163 3S 0.01631 -0.00348 -0.00640 0.01628 0.02770 164 3PX 0.00806 0.00844 -0.01943 -0.05373 -0.01920 165 3PY 0.00497 -0.01444 0.03835 -0.01764 0.03844 166 3PZ 0.00120 0.00114 -0.00085 -0.03431 0.03685 167 4XX -0.00011 0.00025 -0.00003 0.00308 -0.00381 168 4YY -0.00076 0.00137 -0.00222 0.00102 -0.00243 169 4ZZ -0.00040 0.00094 -0.00098 -0.00183 -0.00240 170 4XY -0.00052 0.00075 -0.00160 0.00269 -0.00545 171 4XZ 0.00007 -0.00001 -0.00002 0.00105 -0.00122 172 4YZ 0.00014 -0.00085 0.00185 -0.00176 0.00417 173 22 O 1S 0.00028 0.00440 -0.00607 0.02846 0.00713 174 2S -0.00062 -0.00853 0.00925 -0.06319 -0.02711 175 2PX -0.00463 -0.05346 0.11536 -0.17421 -0.10198 176 2PY -0.00315 -0.02655 0.05424 -0.10053 -0.03219 177 2PZ 0.00355 0.03344 -0.06344 0.17951 0.06467 178 3S -0.00010 0.01974 -0.03002 -0.06685 0.04144 179 3PX -0.00183 -0.02331 0.05691 -0.11104 -0.05499 180 3PY -0.00210 -0.01935 0.04011 -0.07241 -0.02496 181 3PZ 0.00292 0.01436 -0.02655 0.08927 0.03619 182 4XX -0.00020 -0.00354 0.00549 0.00643 -0.00751 183 4YY -0.00032 -0.00154 0.00155 -0.00412 -0.00065 184 4ZZ 0.00041 -0.00135 0.00111 -0.00187 -0.00511 185 4XY -0.00020 -0.00430 0.00854 -0.00882 0.00298 186 4XZ -0.00018 0.00484 -0.00793 0.00431 0.00345 187 4YZ 0.00000 0.00278 -0.00509 0.01113 -0.00356 188 23 H 1S 0.00154 -0.00384 0.01011 -0.01752 -0.00517 189 2S 0.00332 -0.00333 0.01009 -0.03699 0.00500 126 127 128 129 130 126 2PZ 0.38146 127 3S -0.01919 0.32937 128 3PX 0.07937 0.06613 0.10162 129 3PY -0.01846 0.00400 -0.02838 0.05235 130 3PZ 0.17269 0.02102 0.06438 -0.02388 0.10253 131 4XX 0.01242 -0.01158 -0.00264 -0.00137 0.00385 132 4YY -0.00729 0.00189 0.00013 0.00109 -0.00151 133 4ZZ -0.00264 -0.00442 0.00103 -0.00183 -0.00151 134 4XY 0.01003 -0.00206 -0.00044 -0.00252 0.00360 135 4XZ -0.00499 -0.00171 0.00273 0.00090 0.00124 136 4YZ -0.01036 0.01345 0.00365 -0.00194 -0.00119 137 17 C 1S 0.00325 0.00621 -0.00552 0.00655 0.00075 138 2S -0.00699 -0.00847 0.01060 -0.01475 0.00349 139 2PX -0.02247 -0.03896 0.01582 -0.00208 -0.00872 140 2PY 0.03848 -0.01683 -0.03002 -0.02937 0.02476 141 2PZ 0.00447 0.03284 -0.02375 0.00002 -0.00320 142 3S -0.01053 0.00492 0.01256 -0.02170 0.00914 143 3PX -0.01603 -0.01859 0.00433 -0.00228 -0.00599 144 3PY 0.03305 -0.00775 -0.01063 -0.00457 0.00934 145 3PZ -0.00491 0.00393 -0.01437 0.00796 -0.01065 146 4XX 0.00522 -0.00077 -0.00230 0.00068 0.00102 147 4YY -0.00668 -0.00356 0.00419 0.00169 -0.00291 148 4ZZ 0.00335 0.00368 -0.00238 -0.00183 0.00200 149 4XY -0.00274 -0.00093 -0.00329 -0.00219 0.00140 150 4XZ -0.00218 0.00219 0.00069 -0.00038 -0.00041 151 4YZ -0.00096 0.00003 -0.00071 0.00251 -0.00199 152 18 H 1S -0.18651 0.14125 0.01565 -0.03923 -0.06367 153 2S -0.16010 0.05177 -0.00640 -0.02549 -0.05872 154 19 H 1S 0.00980 0.02135 -0.00980 -0.00998 0.00641 155 2S 0.02426 0.02862 -0.00541 -0.01227 0.01651 156 20 H 1S 0.00684 -0.06447 0.00541 -0.02859 0.00463 157 2S 0.01601 -0.06541 0.00316 -0.02280 0.00250 158 21 O 1S 0.00849 -0.02093 0.00014 -0.01010 -0.00034 159 2S -0.01511 0.04335 0.00050 0.01707 0.00564 160 2PX -0.03707 -0.05121 -0.05257 0.00479 -0.01408 161 2PY 0.01518 0.12319 0.01701 0.06512 -0.02406 162 2PZ -0.04994 -0.01932 -0.03402 0.03695 -0.04136 163 3S -0.06710 0.07285 -0.00581 0.05143 -0.02522 164 3PX -0.04041 -0.04119 -0.04437 0.00787 -0.01920 165 3PY 0.01589 0.08176 0.01214 0.04291 -0.01372 166 3PZ -0.04196 -0.01974 -0.02812 0.02801 -0.03338 167 4XX 0.00442 0.00101 0.00154 -0.00211 0.00297 168 4YY 0.00137 -0.00652 -0.00010 -0.00345 0.00205 169 4ZZ 0.00014 -0.00173 -0.00020 -0.00135 -0.00035 170 4XY 0.00043 0.00092 0.00255 -0.00148 0.00006 171 4XZ -0.00015 0.00037 0.00089 0.00015 -0.00045 172 4YZ 0.00010 0.00063 -0.00064 0.00049 0.00008 173 22 O 1S -0.02255 0.03804 -0.00245 0.01032 0.01024 174 2S 0.05292 -0.09415 0.01028 -0.02200 -0.02384 175 2PX 0.17486 0.03579 -0.03094 -0.01257 0.03238 176 2PY 0.06920 0.06629 0.00310 0.04638 0.00304 177 2PZ -0.08387 -0.06661 0.07833 0.02623 -0.03391 178 3S 0.04158 -0.16168 0.00498 -0.00943 -0.04391 179 3PX 0.08187 0.00104 -0.02336 -0.00019 0.00303 180 3PY 0.05186 0.04607 0.00134 0.02971 0.00274 181 3PZ -0.05848 -0.03823 0.03830 0.01833 -0.02959 182 4XX 0.00693 0.00723 0.00463 -0.00315 0.00481 183 4YY 0.00357 0.00302 0.00023 0.00240 0.00102 184 4ZZ -0.00886 0.00320 -0.00317 -0.00102 -0.00316 185 4XY 0.00990 0.00472 -0.00136 0.00194 0.00193 186 4XZ 0.00100 -0.00513 0.00078 0.00074 0.00172 187 4YZ -0.00223 -0.00372 0.00503 -0.00150 0.00018 188 23 H 1S 0.01064 0.00618 -0.00874 -0.00012 0.00251 189 2S -0.00069 -0.00750 -0.01892 0.01028 -0.01069 131 132 133 134 135 131 4XX 0.00284 132 4YY -0.00092 0.00121 133 4ZZ -0.00043 -0.00023 0.00151 134 4XY 0.00064 -0.00014 -0.00033 0.00141 135 4XZ -0.00026 0.00074 -0.00046 -0.00037 0.00146 136 4YZ -0.00069 0.00015 -0.00001 -0.00049 0.00020 137 17 C 1S -0.00034 0.00082 -0.00094 0.00144 -0.00013 138 2S 0.00101 -0.00206 0.00202 -0.00332 -0.00032 139 2PX 0.00386 -0.00327 0.00309 -0.00434 -0.00285 140 2PY -0.00008 0.00248 -0.00304 0.00830 -0.00027 141 2PZ -0.00212 0.00263 -0.00301 0.00414 0.00257 142 3S -0.00068 -0.00156 0.00194 -0.00322 0.00130 143 3PX 0.00004 -0.00139 0.00271 -0.00244 -0.00116 144 3PY 0.00196 -0.00098 -0.00094 0.00367 -0.00181 145 3PZ -0.00337 0.00123 0.00121 0.00075 -0.00052 146 4XX -0.00065 -0.00013 0.00065 -0.00022 -0.00064 147 4YY -0.00010 0.00016 0.00024 0.00002 0.00027 148 4ZZ 0.00093 -0.00007 -0.00095 0.00034 0.00019 149 4XY 0.00014 0.00051 -0.00063 0.00040 0.00057 150 4XZ -0.00060 0.00030 0.00011 0.00024 0.00040 151 4YZ 0.00100 -0.00047 -0.00035 -0.00007 -0.00010 152 18 H 1S -0.01053 0.00071 0.00518 -0.00526 -0.00249 153 2S -0.00785 0.00041 0.00637 -0.00509 -0.00158 154 19 H 1S 0.00209 0.00027 -0.00326 0.00170 0.00169 155 2S 0.00606 0.00021 -0.00693 0.00342 0.00275 156 20 H 1S 0.00320 0.00011 0.00217 0.00196 -0.00101 157 2S 0.00455 -0.00304 0.00384 0.00050 -0.00235 158 21 O 1S 0.00008 -0.00110 -0.00032 0.00021 -0.00015 159 2S 0.00016 0.00171 0.00077 -0.00017 0.00040 160 2PX -0.00183 0.00287 0.00245 -0.00613 -0.00038 161 2PY 0.00104 -0.00509 -0.00004 0.00393 -0.00137 162 2PZ -0.00139 -0.00216 0.00311 0.00421 -0.00223 163 3S -0.00281 0.00275 0.00137 -0.00078 0.00185 164 3PX -0.00099 0.00135 0.00204 -0.00443 -0.00032 165 3PY 0.00125 -0.00388 -0.00021 0.00247 -0.00118 166 3PZ -0.00098 -0.00100 0.00214 0.00169 -0.00131 167 4XX -0.00008 0.00010 0.00000 0.00043 -0.00002 168 4YY 0.00013 0.00005 0.00001 -0.00038 -0.00010 169 4ZZ 0.00032 -0.00010 -0.00006 0.00007 0.00006 170 4XY 0.00033 -0.00039 0.00018 0.00031 -0.00007 171 4XZ 0.00004 -0.00026 0.00014 0.00002 -0.00007 172 4YZ -0.00012 0.00028 -0.00032 -0.00034 0.00012 173 22 O 1S -0.00380 0.00174 -0.00039 -0.00465 0.00465 174 2S 0.00965 -0.00385 0.00135 0.01080 -0.01076 175 2PX -0.00927 -0.00792 0.01377 0.00504 -0.02054 176 2PY 0.01152 -0.01637 0.00471 -0.01089 -0.01336 177 2PZ -0.02944 0.00705 0.02204 -0.01436 0.00272 178 3S 0.00848 -0.00072 0.00095 0.01393 -0.00879 179 3PX -0.00801 -0.00474 0.01099 0.00071 -0.01288 180 3PY 0.00762 -0.01099 0.00318 -0.00639 -0.00932 181 3PZ -0.02054 0.00450 0.01521 -0.00859 -0.00008 182 4XX -0.00042 -0.00005 0.00026 0.00023 -0.00014 183 4YY 0.00064 -0.00084 0.00020 -0.00083 -0.00062 184 4ZZ -0.00002 0.00015 -0.00022 0.00003 0.00023 185 4XY -0.00042 -0.00031 0.00030 0.00009 -0.00091 186 4XZ -0.00010 0.00016 0.00012 -0.00021 0.00050 187 4YZ -0.00104 0.00020 0.00103 -0.00037 0.00016 188 23 H 1S -0.00343 0.00043 0.00164 -0.00035 -0.00047 189 2S -0.00561 0.00067 0.00389 -0.00086 -0.00190 136 137 138 139 140 136 4YZ 0.00192 137 17 C 1S -0.00161 2.05026 138 2S 0.00379 -0.06625 0.34527 139 2PX 0.00469 0.01678 -0.03086 0.41371 140 2PY -0.00711 0.00001 -0.00001 0.00001 0.28615 141 2PZ -0.00333 -0.01390 0.02447 0.04563 -0.00004 142 3S 0.00454 -0.15485 0.26801 -0.04865 -0.00002 143 3PX 0.00194 0.00886 -0.02083 0.15119 0.00001 144 3PY -0.00374 0.00000 -0.00001 0.00001 0.07632 145 3PZ -0.00251 -0.00984 0.01967 0.00460 -0.00002 146 4XX -0.00027 -0.01755 -0.00015 -0.01934 0.00000 147 4YY 0.00001 -0.01289 -0.01084 0.01728 0.00002 148 4ZZ 0.00011 -0.01808 0.00087 0.00527 -0.00002 149 4XY -0.00007 0.00000 0.00000 0.00000 0.02187 150 4XZ -0.00019 -0.00141 0.00310 -0.01691 0.00000 151 4YZ 0.00031 0.00000 0.00000 0.00000 -0.01758 152 18 H 1S 0.01445 -0.00715 0.01920 0.02102 -0.02877 153 2S 0.01087 -0.00724 0.02009 0.02946 -0.03085 154 19 H 1S 0.00035 -0.06117 0.12669 0.04740 -0.00008 155 2S 0.00072 -0.01243 0.03679 0.05618 -0.00007 156 20 H 1S -0.00703 -0.00715 0.01920 0.02101 0.02879 157 2S -0.00679 -0.00724 0.02009 0.02944 0.03088 158 21 O 1S -0.00028 0.00253 -0.00045 -0.01571 -0.02600 159 2S 0.00062 -0.00451 -0.00086 0.03882 0.06167 160 2PX 0.00463 0.02608 -0.05361 -0.06897 -0.13541 161 2PY -0.00315 0.05689 -0.12375 -0.15499 -0.21777 162 2PZ -0.00355 -0.02091 0.04198 0.05094 0.12317 163 3S 0.00011 0.02394 -0.05729 0.02301 0.03415 164 3PX 0.00183 0.00776 -0.01831 -0.04529 -0.05826 165 3PY -0.00210 0.03331 -0.07213 -0.09131 -0.13587 166 3PZ -0.00292 -0.00550 0.01198 0.01361 0.05894 167 4XX 0.00020 -0.00017 -0.00015 -0.00923 -0.00197 168 4YY 0.00032 -0.00695 0.01276 0.01219 0.01034 169 4ZZ -0.00041 0.00038 -0.00094 -0.00034 -0.00153 170 4XY -0.00021 -0.00346 0.00653 -0.00199 0.00371 171 4XZ 0.00018 0.00129 -0.00177 0.00188 -0.00117 172 4YZ 0.00000 0.00313 -0.00588 -0.00458 -0.00427 173 22 O 1S 0.00411 0.00253 -0.00045 -0.01572 0.02599 174 2S -0.00900 -0.00451 -0.00086 0.03884 -0.06163 175 2PX -0.01303 0.02609 -0.05364 -0.06906 0.13542 176 2PY 0.00896 -0.05687 0.12371 0.15500 -0.21751 177 2PZ 0.00013 -0.02095 0.04206 0.05108 -0.12326 178 3S -0.01632 0.02394 -0.05729 0.02302 -0.03413 179 3PX -0.00808 0.00777 -0.01833 -0.04533 0.05828 180 3PY 0.00495 -0.03330 0.07211 0.09133 -0.13573 181 3PZ -0.00120 -0.00553 0.01203 0.01369 -0.05899 182 4XX 0.00011 -0.00018 -0.00015 -0.00923 0.00196 183 4YY 0.00076 -0.00695 0.01275 0.01219 -0.01032 184 4ZZ 0.00040 0.00038 -0.00093 -0.00033 0.00152 185 4XY -0.00052 0.00347 -0.00653 0.00198 0.00371 186 4XZ -0.00007 0.00129 -0.00178 0.00188 0.00117 187 4YZ 0.00014 -0.00313 0.00589 0.00459 -0.00427 188 23 H 1S -0.00154 -0.06080 0.12645 -0.26021 -0.00001 189 2S -0.00332 -0.01283 0.03652 -0.20698 0.00000 141 142 143 144 145 141 2PZ 0.43029 142 3S 0.04443 0.24105 143 3PX 0.01031 -0.01741 0.06178 144 3PY -0.00002 -0.00001 0.00000 0.02824 145 3PZ 0.14694 0.01835 0.00186 -0.00001 0.06597 146 4XX -0.01355 0.00195 -0.00497 0.00000 -0.00071 147 4YY -0.01424 -0.01285 0.00565 0.00001 -0.00463 148 4ZZ 0.02499 0.00370 0.00019 0.00000 0.00437 149 4XY 0.00000 0.00000 0.00000 0.00446 0.00000 150 4XZ 0.00725 0.00487 -0.00561 0.00000 0.00353 151 4YZ -0.00002 -0.00001 0.00000 -0.00321 0.00000 152 18 H 1S -0.01805 0.03015 0.01588 -0.02331 -0.00585 153 2S -0.03036 0.02688 0.02052 -0.02318 -0.00576 154 19 H 1S 0.27272 0.11462 0.00615 -0.00003 0.08429 155 2S 0.22143 0.03795 0.00506 -0.00002 0.04646 156 20 H 1S -0.01803 0.03015 0.01587 0.02332 -0.00584 157 2S -0.03034 0.02688 0.02051 0.02320 -0.00575 158 21 O 1S 0.01269 0.03010 0.00455 -0.00230 -0.00388 159 2S -0.02984 -0.07563 -0.00989 0.00224 0.00778 160 2PX 0.05479 -0.02988 -0.00334 -0.05799 0.06265 161 2PY 0.12969 -0.09739 -0.06181 -0.02685 0.04962 162 2PZ -0.04601 0.02554 0.04204 0.05437 0.04147 163 3S -0.02402 -0.14018 -0.01964 -0.00612 0.02118 164 3PX 0.01613 -0.00658 0.00009 -0.02781 0.03901 165 3PY 0.07864 -0.05670 -0.03681 -0.01410 0.02877 166 3PZ -0.03720 0.00316 0.02168 0.02846 0.02884 167 4XX -0.00008 0.00151 -0.00286 -0.00041 0.00037 168 4YY -0.00976 0.01016 0.00464 0.00149 -0.00392 169 4ZZ 0.00865 0.00086 -0.00017 0.00027 0.00163 170 4XY -0.00408 0.00484 -0.00161 0.00228 -0.00294 171 4XZ -0.00326 -0.00060 0.00134 0.00016 -0.00143 172 4YZ -0.00292 -0.00462 -0.00242 -0.00217 -0.00305 173 22 O 1S 0.01271 0.03010 0.00454 0.00231 -0.00388 174 2S -0.02988 -0.07564 -0.00989 -0.00224 0.00778 175 2PX 0.05492 -0.02990 -0.00336 0.05796 0.06270 176 2PY -0.12978 0.09736 0.06178 -0.02675 -0.04964 177 2PZ -0.04618 0.02559 0.04212 -0.05440 0.04138 178 3S -0.02405 -0.14018 -0.01963 0.00610 0.02119 179 3PX 0.01619 -0.00660 0.00008 0.02779 0.03903 180 3PY -0.07870 0.05669 0.03680 -0.01405 -0.02878 181 3PZ -0.03729 0.00319 0.02173 -0.02847 0.02878 182 4XX -0.00008 0.00152 -0.00286 0.00041 0.00037 183 4YY -0.00977 0.01015 0.00463 -0.00148 -0.00392 184 4ZZ 0.00865 0.00086 -0.00017 -0.00027 0.00163 185 4XY 0.00409 -0.00484 0.00161 0.00228 0.00295 186 4XZ -0.00326 -0.00060 0.00134 -0.00016 -0.00143 187 4YZ 0.00290 0.00463 0.00243 -0.00218 0.00304 188 23 H 1S -0.09735 0.11100 -0.09150 -0.00001 -0.01248 189 2S -0.09011 0.03442 -0.06488 -0.00001 -0.00126 146 147 148 149 150 146 4XX 0.00298 147 4YY -0.00106 0.00328 148 4ZZ -0.00152 -0.00126 0.00313 149 4XY 0.00000 0.00000 0.00000 0.00256 150 4XZ 0.00051 -0.00070 -0.00017 0.00000 0.00121 151 4YZ 0.00000 0.00000 0.00000 -0.00089 0.00000 152 18 H 1S -0.00030 0.00069 -0.00179 -0.00046 0.00077 153 2S 0.00136 0.00106 -0.00354 -0.00047 -0.00008 154 19 H 1S -0.01191 -0.01208 0.02014 0.00000 0.00304 155 2S -0.01577 -0.00799 0.02236 0.00000 -0.00003 156 20 H 1S -0.00030 0.00069 -0.00179 0.00046 0.00077 157 2S 0.00136 0.00106 -0.00354 0.00047 -0.00007 158 21 O 1S 0.00192 -0.00584 0.00242 -0.00411 0.00149 159 2S -0.00407 0.01416 -0.00462 0.00982 -0.00386 160 2PX 0.02266 -0.01565 -0.00563 0.00386 0.00241 161 2PY -0.00310 0.00305 0.00110 -0.02110 0.01224 162 2PZ 0.00988 0.01264 -0.02447 0.01707 0.00471 163 3S -0.00570 0.02219 -0.00935 0.00852 -0.00181 164 3PX 0.01591 -0.00915 -0.00637 0.00521 0.00185 165 3PY -0.00256 0.00222 0.00086 -0.01365 0.00741 166 3PZ 0.00881 0.00754 -0.01720 0.01054 0.00353 167 4XX 0.00070 -0.00058 -0.00021 0.00001 0.00048 168 4YY 0.00011 -0.00024 -0.00002 0.00090 -0.00092 169 4ZZ -0.00055 -0.00042 0.00087 -0.00038 0.00018 170 4XY -0.00078 0.00059 0.00002 -0.00034 0.00019 171 4XZ -0.00001 0.00028 -0.00032 -0.00020 -0.00001 172 4YZ -0.00004 -0.00049 0.00070 -0.00059 -0.00028 173 22 O 1S 0.00192 -0.00583 0.00242 0.00412 0.00149 174 2S -0.00407 0.01415 -0.00461 -0.00982 -0.00386 175 2PX 0.02266 -0.01563 -0.00565 -0.00384 0.00241 176 2PY 0.00311 -0.00309 -0.00106 -0.02108 -0.01226 177 2PZ 0.00990 0.01264 -0.02448 -0.01709 0.00469 178 3S -0.00569 0.02217 -0.00934 -0.00853 -0.00182 179 3PX 0.01591 -0.00915 -0.00638 -0.00520 0.00185 180 3PY 0.00257 -0.00225 -0.00084 -0.01364 -0.00742 181 3PZ 0.00881 0.00755 -0.01721 -0.01055 0.00352 182 4XX 0.00070 -0.00058 -0.00021 -0.00001 0.00048 183 4YY 0.00011 -0.00024 -0.00002 -0.00090 -0.00093 184 4ZZ -0.00055 -0.00042 0.00087 0.00037 0.00018 185 4XY 0.00078 -0.00059 -0.00002 -0.00034 -0.00019 186 4XZ -0.00001 0.00028 -0.00032 0.00020 -0.00001 187 4YZ 0.00004 0.00049 -0.00070 -0.00059 0.00028 188 23 H 1S 0.01811 -0.01218 -0.00985 0.00000 0.00986 189 2S 0.01905 -0.00778 -0.01301 0.00000 0.00808 151 152 153 154 155 151 4YZ 0.00234 152 18 H 1S -0.00104 0.21684 153 2S -0.00100 0.15543 0.12976 154 19 H 1S -0.00001 -0.00723 -0.01712 0.22259 155 2S -0.00001 -0.01837 -0.03206 0.17749 0.18515 156 20 H 1S 0.00104 -0.01063 -0.01045 -0.00723 -0.01838 157 2S 0.00100 -0.01045 -0.00724 -0.01713 -0.03208 158 21 O 1S 0.00369 -0.00306 -0.00342 0.00931 0.00624 159 2S -0.00901 0.00877 0.00947 -0.02051 -0.01122 160 2PX 0.01696 0.02393 0.05278 -0.01839 -0.06940 161 2PY 0.01806 -0.02103 -0.04564 0.01636 0.03137 162 2PZ 0.01154 -0.01039 0.00020 -0.06942 -0.15345 163 3S -0.00742 0.01591 0.01443 -0.04836 -0.03385 164 3PX 0.01055 0.01603 0.03621 -0.02302 -0.06501 165 3PY 0.01158 -0.01675 -0.03325 0.01182 0.02181 166 3PZ 0.00950 -0.00765 0.00106 -0.05864 -0.11349 167 4XX 0.00037 0.00023 0.00020 -0.00113 -0.00189 168 4YY -0.00083 0.00070 0.00210 0.00014 -0.00156 169 4ZZ 0.00005 -0.00082 -0.00164 0.00588 0.00649 170 4XY -0.00050 0.00086 -0.00055 0.00053 0.00152 171 4XZ 0.00026 0.00087 0.00075 -0.00274 -0.00224 172 4YZ -0.00050 -0.00082 -0.00089 -0.00174 0.00290 173 22 O 1S -0.00370 0.01447 0.01558 0.00932 0.00624 174 2S 0.00902 -0.02977 -0.03195 -0.02051 -0.01122 175 2PX -0.01697 -0.01123 -0.01326 -0.01838 -0.06937 176 2PY 0.01806 0.01620 0.01994 -0.01632 -0.03130 177 2PZ -0.01149 0.04512 0.07787 -0.06943 -0.15341 178 3S 0.00744 -0.07661 -0.06609 -0.04837 -0.03387 179 3PX -0.01056 -0.00076 0.00486 -0.02302 -0.06500 180 3PY 0.01158 0.00845 0.00928 -0.01180 -0.02176 181 3PZ -0.00947 0.03449 0.05422 -0.05864 -0.11345 182 4XX -0.00037 0.00295 0.00082 -0.00113 -0.00189 183 4YY 0.00083 0.00083 0.00168 0.00014 -0.00155 184 4ZZ -0.00005 0.00551 0.00393 0.00588 0.00649 185 4XY -0.00050 -0.00289 -0.00304 -0.00053 -0.00152 186 4XZ -0.00026 -0.00380 -0.00136 -0.00274 -0.00224 187 4YZ -0.00049 0.00318 0.00426 0.00174 -0.00291 188 23 H 1S 0.00000 -0.00031 0.00210 -0.04414 -0.08442 189 2S 0.00000 -0.00120 0.00684 -0.07675 -0.10988 156 157 158 159 160 156 20 H 1S 0.21684 157 2S 0.15544 0.12978 158 21 O 1S 0.01447 0.01558 2.07618 159 2S -0.02977 -0.03195 -0.17849 0.50284 160 2PX -0.01123 -0.01324 0.01014 -0.02395 0.64512 161 2PY -0.01623 -0.01999 -0.03983 0.07523 -0.03059 162 2PZ 0.04510 0.07787 -0.00670 0.00666 0.14432 163 3S -0.07661 -0.06609 -0.25096 0.60230 -0.03561 164 3PX -0.00076 0.00487 0.00709 -0.01618 0.40754 165 3PY -0.00847 -0.00930 -0.02453 0.04682 -0.04007 166 3PZ 0.03448 0.05422 -0.00549 0.00605 0.14830 167 4XX 0.00295 0.00082 -0.01518 -0.00285 0.01112 168 4YY 0.00083 0.00169 -0.01260 -0.00845 -0.00199 169 4ZZ 0.00550 0.00393 -0.01338 -0.00666 -0.00488 170 4XY 0.00289 0.00304 -0.00151 0.00341 -0.02748 171 4XZ -0.00380 -0.00136 0.00388 -0.00826 -0.00351 172 4YZ -0.00318 -0.00427 0.00128 -0.00264 -0.00363 173 22 O 1S -0.00306 -0.00342 0.00109 -0.00195 0.00528 174 2S 0.00877 0.00947 -0.00195 0.00450 -0.01119 175 2PX 0.02394 0.05279 0.00528 -0.01118 0.00488 176 2PY 0.02105 0.04565 0.01024 -0.02608 -0.00258 177 2PZ -0.01037 0.00025 -0.00816 0.01353 0.01338 178 3S 0.01592 0.01445 -0.01340 0.02703 -0.03649 179 3PX 0.01604 0.03622 0.00758 -0.01777 0.01029 180 3PY 0.01677 0.03326 0.00395 -0.01066 -0.00301 181 3PZ -0.00764 0.00110 -0.00896 0.01651 0.00439 182 4XX 0.00023 0.00020 0.00036 -0.00048 0.00151 183 4YY 0.00070 0.00210 0.00037 -0.00110 -0.00121 184 4ZZ -0.00082 -0.00164 -0.00009 0.00045 0.00069 185 4XY -0.00086 0.00055 0.00078 -0.00192 0.00059 186 4XZ 0.00087 0.00075 -0.00018 0.00057 -0.00082 187 4YZ 0.00082 0.00089 -0.00067 0.00152 -0.00008 188 23 H 1S -0.00030 0.00211 0.00961 -0.02408 0.06455 189 2S -0.00120 0.00685 0.00436 -0.01289 0.11553 161 162 163 164 165 161 2PY 0.65528 162 2PZ 0.03034 0.72031 163 3S 0.21777 0.06735 0.78072 164 3PX -0.04075 0.16142 -0.02000 0.26924 165 3PY 0.42099 0.02519 0.13592 -0.03788 0.27221 166 3PZ 0.03569 0.47219 0.04986 0.13923 0.02461 167 4XX 0.00440 0.00270 -0.00429 0.00626 0.00237 168 4YY -0.03990 -0.00149 -0.01842 0.00011 -0.02516 169 4ZZ 0.00508 -0.00924 -0.00832 -0.00390 0.00333 170 4XY 0.00692 -0.00421 0.00449 -0.01701 0.00531 171 4XZ 0.00140 0.00622 -0.00783 -0.00162 0.00119 172 4YZ -0.00364 -0.02890 -0.00457 -0.00470 -0.00266 173 22 O 1S -0.01023 -0.00817 -0.01340 0.00758 -0.00394 174 2S 0.02607 0.01354 0.02703 -0.01778 0.01065 175 2PX 0.00253 0.01337 -0.03652 0.01028 0.00298 176 2PY 0.13372 0.00508 -0.05656 -0.00257 0.10499 177 2PZ -0.00499 -0.00311 0.06542 0.00556 -0.01085 178 3S 0.05651 0.06553 0.08682 -0.02982 0.02656 179 3PX 0.00253 0.00557 -0.02986 0.01249 0.00207 180 3PY 0.10499 0.01093 -0.02660 -0.00209 0.07983 181 3PZ -0.00155 0.00301 0.05444 0.00317 -0.00641 182 4XX 0.00263 -0.00252 -0.00156 0.00042 0.00146 183 4YY -0.00225 0.00013 -0.00515 -0.00044 -0.00014 184 4ZZ 0.00154 -0.00397 0.00064 0.00013 0.00079 185 4XY 0.00284 0.00053 -0.00246 0.00026 0.00212 186 4XZ -0.00315 0.00109 0.00049 -0.00026 -0.00196 187 4YZ -0.00192 0.00007 0.00244 -0.00048 -0.00160 188 23 H 1S 0.01485 0.03290 -0.03548 0.05461 0.00705 189 2S 0.03386 0.08053 -0.00270 0.08797 0.01705 166 167 168 169 170 166 3PZ 0.31748 167 4XX 0.00251 0.00091 168 4YY -0.00239 -0.00023 0.00284 169 4ZZ -0.00601 0.00005 -0.00017 0.00080 170 4XY -0.00482 -0.00031 -0.00023 0.00027 0.00152 171 4XZ 0.00353 -0.00009 0.00003 -0.00010 0.00013 172 4YZ -0.01831 -0.00020 0.00016 0.00026 -0.00008 173 22 O 1S -0.00896 0.00036 0.00037 -0.00009 -0.00078 174 2S 0.01651 -0.00048 -0.00110 0.00045 0.00192 175 2PX 0.00439 0.00151 -0.00120 0.00069 -0.00058 176 2PY 0.00162 -0.00263 0.00225 -0.00154 0.00284 177 2PZ 0.00302 -0.00252 0.00014 -0.00396 -0.00053 178 3S 0.05451 -0.00156 -0.00514 0.00064 0.00246 179 3PX 0.00318 0.00043 -0.00044 0.00014 -0.00026 180 3PY 0.00648 -0.00146 0.00014 -0.00079 0.00212 181 3PZ 0.00585 -0.00165 -0.00055 -0.00280 -0.00018 182 4XX -0.00165 0.00043 -0.00025 -0.00001 0.00007 183 4YY -0.00056 -0.00025 0.00084 -0.00024 0.00014 184 4ZZ -0.00280 -0.00001 -0.00024 0.00024 0.00000 185 4XY 0.00018 -0.00007 -0.00014 0.00000 -0.00029 186 4XZ 0.00058 -0.00003 0.00015 -0.00009 -0.00002 187 4YZ -0.00034 0.00000 0.00011 -0.00007 0.00012 188 23 H 1S 0.03281 0.00590 -0.00056 -0.00255 0.00180 189 2S 0.06961 0.00509 -0.00314 -0.00312 -0.00188 171 172 173 174 175 171 4XZ 0.00046 172 4YZ -0.00022 0.00145 173 22 O 1S -0.00018 0.00067 2.07618 174 2S 0.00057 -0.00152 -0.17850 0.50284 175 2PX -0.00082 0.00008 0.01012 -0.02392 0.64513 176 2PY 0.00315 -0.00192 0.03984 -0.07525 0.03050 177 2PZ 0.00109 -0.00006 -0.00668 0.00662 0.14435 178 3S 0.00049 -0.00245 -0.25096 0.60230 -0.03553 179 3PX -0.00026 0.00048 0.00708 -0.01617 0.40755 180 3PY 0.00196 -0.00160 0.02453 -0.04683 0.03998 181 3PZ 0.00058 0.00034 -0.00548 0.00603 0.14832 182 4XX -0.00003 0.00000 -0.01518 -0.00284 0.01111 183 4YY 0.00015 -0.00011 -0.01260 -0.00846 -0.00200 184 4ZZ -0.00009 0.00007 -0.01338 -0.00665 -0.00488 185 4XY 0.00002 0.00012 0.00150 -0.00340 0.02748 186 4XZ 0.00004 -0.00001 0.00388 -0.00826 -0.00349 187 4YZ 0.00001 -0.00027 -0.00128 0.00263 0.00363 188 23 H 1S -0.00101 -0.00002 0.00961 -0.02408 0.06456 189 2S -0.00033 -0.00091 0.00436 -0.01290 0.11555 176 177 178 179 180 176 2PY 0.65535 177 2PZ -0.03033 0.72023 178 3S -0.21781 0.06724 0.78071 179 3PX 0.04065 0.16146 -0.01995 0.26924 180 3PY 0.42106 -0.02516 -0.13595 0.03779 0.27227 181 3PZ -0.03566 0.47209 0.04979 0.13925 -0.02458 182 4XX -0.00440 0.00269 -0.00429 0.00625 -0.00237 183 4YY 0.03991 -0.00149 -0.01842 0.00011 0.02517 184 4ZZ -0.00508 -0.00922 -0.00832 -0.00389 -0.00333 185 4XY 0.00691 0.00421 -0.00448 0.01702 0.00530 186 4XZ -0.00140 0.00621 -0.00783 -0.00161 -0.00119 187 4YZ -0.00363 0.02891 0.00456 0.00471 -0.00265 188 23 H 1S -0.01485 0.03289 -0.03546 0.05462 -0.00706 189 2S -0.03388 0.08052 -0.00268 0.08799 -0.01707 181 182 183 184 185 181 3PZ 0.31739 182 4XX 0.00250 0.00091 183 4YY -0.00240 -0.00023 0.00284 184 4ZZ -0.00599 0.00005 -0.00018 0.00080 185 4XY 0.00483 0.00031 0.00023 -0.00027 0.00152 186 4XZ 0.00353 -0.00009 0.00003 -0.00010 -0.00013 187 4YZ 0.01831 0.00020 -0.00016 -0.00026 -0.00008 188 23 H 1S 0.03280 0.00590 -0.00057 -0.00255 -0.00180 189 2S 0.06959 0.00509 -0.00314 -0.00312 0.00188 186 187 188 189 186 4XZ 0.00046 187 4YZ 0.00022 0.00145 188 23 H 1S -0.00101 0.00002 0.22294 189 2S -0.00033 0.00091 0.17147 0.16172 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.01340 0.32266 3 2PX 0.00000 0.00000 0.37618 4 2PY 0.00000 0.00000 0.00000 0.41170 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38736 6 3S -0.03015 0.20198 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10029 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07897 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10137 10 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00210 0.00000 0.00000 0.00000 12 4ZZ -0.00123 -0.00449 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 -0.00048 0.00000 -0.00260 0.00000 17 2S -0.00048 0.00983 0.00000 0.04013 0.00000 18 2PX 0.00000 0.00000 0.01252 0.00000 0.00000 19 2PY -0.00260 0.04013 0.00000 0.09631 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01026 21 3S -0.00020 0.01186 0.00000 0.03133 -0.00001 22 3PX 0.00000 0.00000 0.02372 0.00000 0.00000 23 3PY -0.00168 0.02393 0.00000 0.01764 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01950 25 4XX 0.00000 -0.00044 0.00000 -0.00107 0.00000 26 4YY -0.00026 0.00350 0.00000 0.00205 0.00000 27 4ZZ 0.00000 -0.00045 0.00000 -0.00108 0.00000 28 4XY 0.00000 0.00000 0.00200 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 0.00211 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00031 -0.00006 33 2PX 0.00000 -0.00010 0.00001 -0.00025 -0.00010 34 2PY 0.00000 -0.00024 -0.00003 -0.00052 -0.00004 35 2PZ 0.00000 -0.00006 -0.00007 -0.00011 0.00000 36 3S 0.00003 -0.00116 -0.00125 -0.00159 -0.00088 37 3PX 0.00003 -0.00083 -0.00001 -0.00122 -0.00095 38 3PY 0.00004 -0.00145 -0.00066 0.00079 -0.00029 39 3PZ 0.00004 -0.00057 -0.00109 -0.00153 -0.00024 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 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 -0.00001 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 49 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 50 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 51 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 52 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 53 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00008 54 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 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 -0.00004 -0.00004 0.00000 -0.00017 63 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 66 3S 0.00003 -0.00072 -0.00009 0.00002 -0.00374 67 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 68 3PY 0.00000 0.00003 0.00001 0.00012 0.00008 69 3PZ 0.00012 -0.00211 -0.00313 0.00004 -0.00191 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00057 -0.00140 -0.00060 -0.00088 77 2S -0.00053 0.01123 0.02028 0.00921 0.01269 78 2PX -0.00132 0.02036 0.00211 0.01740 0.03759 79 2PY -0.00062 0.00862 0.01696 -0.00047 0.00689 80 2PZ -0.00089 0.01338 0.03198 0.00913 0.00069 81 3S -0.00052 0.01124 0.02306 0.00559 0.01238 82 3PX -0.00090 0.01202 0.00115 0.00770 0.01956 83 3PY -0.00052 0.00618 0.00724 -0.00013 0.00223 84 3PZ -0.00035 0.00407 0.01358 0.00383 0.00204 85 4XX -0.00004 0.00053 -0.00101 0.00076 0.00131 86 4YY 0.00002 -0.00043 -0.00026 -0.00022 -0.00017 87 4ZZ 0.00000 -0.00017 0.00038 0.00016 -0.00069 88 4XY -0.00007 0.00080 0.00030 -0.00002 0.00115 89 4XZ -0.00012 0.00120 0.00041 0.00092 0.00003 90 4YZ -0.00006 0.00063 0.00119 -0.00001 0.00007 91 7 H 1S -0.00203 0.03114 0.02928 0.02476 0.04418 92 2S -0.00130 0.01232 0.01957 0.01593 0.03010 93 8 H 1S 0.00000 -0.00017 -0.00007 -0.00056 -0.00007 94 2S 0.00020 -0.00270 -0.00102 -0.00825 -0.00142 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00002 0.00051 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00015 0.00002 0.00002 0.00040 101 12 H 1S 0.00000 -0.00016 -0.00018 -0.00044 -0.00007 102 2S 0.00017 -0.00235 -0.00240 -0.00627 -0.00033 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 -0.00002 -0.00001 0.00011 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 109 2PX 0.00000 -0.00007 -0.00020 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 112 3S 0.00002 -0.00048 -0.00263 0.00000 -0.00017 113 3PX 0.00009 -0.00106 -0.00088 0.00000 0.00001 114 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 115 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 116 4XX 0.00000 0.00000 0.00005 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 124 2PX 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00001 -0.00016 -0.00111 -0.00012 -0.00009 128 3PX 0.00001 -0.00037 -0.00272 -0.00029 -0.00024 129 3PY 0.00000 -0.00005 0.00087 0.00001 0.00008 130 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00017 -0.00001 0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.00003 0.00000 -0.00001 157 2S 0.00000 -0.00010 -0.00093 0.00006 -0.00013 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00001 0.00000 0.00000 164 3PX 0.00000 0.00001 0.00002 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.25661 7 3PX 0.00000 0.11425 8 3PY 0.00000 0.00000 0.06130 9 3PZ 0.00000 0.00000 0.00000 0.10690 10 4XX -0.00337 0.00000 0.00000 0.00000 0.00089 11 4YY -0.00179 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00185 0.00000 0.00000 0.00000 0.00008 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 -0.00020 0.00000 -0.00168 0.00000 0.00000 17 2S 0.01186 0.00000 0.02394 0.00000 -0.00044 18 2PX 0.00000 0.02372 0.00000 0.00000 0.00000 19 2PY 0.03132 0.00000 0.01764 0.00000 -0.00107 20 2PZ 0.00001 0.00000 0.00000 0.01949 0.00000 21 3S -0.00808 0.00000 0.01028 -0.00001 -0.00151 22 3PX 0.00000 0.03718 0.00000 0.00000 0.00000 23 3PY 0.01026 0.00000 0.00165 0.00000 -0.00160 24 3PZ 0.00001 0.00000 0.00000 0.02986 0.00000 25 4XX -0.00151 0.00000 -0.00160 0.00000 0.00001 26 4YY 0.00390 0.00000 0.00105 0.00000 -0.00003 27 4ZZ -0.00126 0.00000 -0.00109 0.00000 0.00001 28 4XY 0.00000 0.00085 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 0.00093 0.00000 31 3 C 1S -0.00004 -0.00008 0.00010 -0.00005 0.00000 32 2S -0.00114 0.00063 -0.00277 -0.00014 0.00000 33 2PX 0.00126 -0.00036 0.00123 0.00002 0.00000 34 2PY -0.00555 -0.00008 -0.00558 0.00006 0.00000 35 2PZ 0.00040 -0.00007 -0.00030 -0.00056 0.00000 36 3S -0.00134 -0.00107 -0.00401 0.00038 -0.00001 37 3PX 0.00418 -0.00229 0.00340 -0.00078 0.00009 38 3PY -0.00734 -0.00088 -0.00181 0.00072 0.00001 39 3PZ -0.00092 -0.00201 -0.00271 -0.00304 -0.00006 40 4XX -0.00005 -0.00017 -0.00005 0.00021 0.00000 41 4YY 0.00045 0.00004 0.00068 -0.00003 0.00000 42 4ZZ -0.00015 0.00013 -0.00027 -0.00009 0.00000 43 4XY 0.00010 0.00000 0.00012 0.00003 0.00000 44 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 47 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 48 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 49 2PY -0.00023 -0.00036 0.00008 0.00011 0.00000 50 2PZ -0.00141 -0.00003 -0.00080 -0.00142 0.00000 51 3S -0.00429 -0.00060 -0.00231 -0.00140 -0.00002 52 3PX -0.00050 0.00001 -0.00074 -0.00025 -0.00001 53 3PY -0.00144 -0.00139 0.00003 0.00078 -0.00002 54 3PZ -0.00501 0.00022 -0.00237 -0.00297 0.00001 55 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 56 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 57 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 58 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 59 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 60 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 62 2S -0.00038 0.00021 -0.00003 -0.00210 0.00000 63 2PX -0.00079 0.00012 -0.00006 -0.00212 0.00000 64 2PY -0.00001 -0.00002 0.00018 0.00001 0.00000 65 2PZ 0.00011 -0.00020 -0.00012 0.00052 0.00000 66 3S 0.00222 0.00333 -0.00013 -0.01008 0.00009 67 3PX -0.00090 0.00003 -0.00011 -0.00262 0.00000 68 3PY 0.00008 -0.00004 0.00091 0.00014 0.00000 69 3PZ 0.00227 -0.00113 -0.00011 0.00159 0.00000 70 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 71 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 72 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00007 -0.00003 0.00000 0.00029 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00096 -0.00030 -0.00034 0.00043 -0.00003 77 2S 0.00473 0.01022 0.00242 0.00222 0.00044 78 2PX 0.00972 0.00201 0.01161 0.01565 -0.00079 79 2PY 0.01162 0.00726 0.00110 0.00050 0.00068 80 2PZ 0.00547 0.01122 0.00378 0.00350 0.00099 81 3S -0.02027 0.01072 -0.00089 -0.00142 0.00123 82 3PX -0.00120 0.01227 0.00968 0.01470 -0.00115 83 3PY 0.00444 0.00355 0.00216 -0.00102 0.00051 84 3PZ -0.00160 0.00865 0.00030 0.01108 0.00142 85 4XX 0.00117 -0.00155 0.00070 0.00185 -0.00001 86 4YY -0.00156 -0.00032 -0.00043 -0.00019 -0.00005 87 4ZZ 0.00065 0.00156 -0.00022 -0.00119 0.00005 88 4XY 0.00020 0.00000 0.00000 0.00014 -0.00003 89 4XZ 0.00042 -0.00002 0.00017 0.00003 -0.00002 90 4YZ 0.00019 0.00017 -0.00001 0.00003 0.00000 91 7 H 1S 0.04488 0.00940 0.01074 0.01898 -0.00018 92 2S 0.03977 0.00697 0.00828 0.01791 0.00055 93 8 H 1S -0.00415 0.00028 -0.00325 0.00017 0.00000 94 2S -0.01709 0.00085 -0.01372 -0.00029 0.00012 95 9 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 96 2S 0.00214 0.00013 0.00380 -0.00002 0.00000 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 98 2S 0.00034 0.00028 0.00037 -0.00009 0.00000 99 11 H 1S 0.00005 -0.00002 0.00004 0.00014 0.00000 100 2S 0.00087 -0.00066 0.00043 0.00251 -0.00001 101 12 H 1S -0.00434 -0.00163 -0.00081 -0.00046 -0.00001 102 2S -0.01432 -0.00560 -0.00279 -0.00005 -0.00027 103 13 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 104 2S -0.00114 0.00025 -0.00006 -0.00368 0.00002 105 14 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 106 2S 0.00057 -0.00013 -0.00023 0.00166 0.00000 107 15 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 108 2S -0.00075 -0.00283 0.00000 -0.00009 0.00000 109 2PX 0.00008 -0.00272 0.00000 -0.00030 0.00004 110 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 111 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 112 3S -0.00106 -0.01260 0.00000 -0.00088 0.00012 113 3PX -0.00163 -0.00537 0.00001 -0.00031 0.00058 114 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 115 3PZ -0.00012 -0.00116 0.00000 0.00099 0.00007 116 4XX -0.00007 0.00049 0.00000 0.00008 0.00000 117 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 118 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 120 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 123 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 124 2PX -0.00080 -0.00360 -0.00061 -0.00027 0.00000 125 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 126 2PZ -0.00005 -0.00035 -0.00003 0.00032 0.00000 127 3S -0.00180 -0.00689 -0.00140 -0.00056 0.00001 128 3PX -0.00277 -0.01054 -0.00186 -0.00111 0.00002 129 3PY 0.00000 0.00395 -0.00003 0.00035 -0.00001 130 3PZ -0.00046 -0.00166 -0.00023 0.00224 0.00000 131 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 132 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 135 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 136 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 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 -0.00002 -0.00006 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00001 0.00004 0.00002 0.00001 0.00000 153 2S 0.00013 0.00134 0.00026 0.00051 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00002 -0.00005 0.00000 0.00000 0.00000 156 20 H 1S -0.00013 -0.00128 0.00002 -0.00054 0.00000 157 2S 0.00017 -0.00243 0.00037 -0.00134 -0.00007 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 160 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 161 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 162 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 163 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 164 3PX 0.00019 0.00052 0.00010 0.00002 0.00000 165 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 166 3PZ -0.00007 -0.00007 -0.00001 0.00007 0.00000 167 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00004 0.00014 0.00002 -0.00001 0.00000 179 3PX 0.00011 0.00056 0.00009 -0.00005 0.00000 180 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 181 3PZ -0.00001 -0.00005 0.00000 -0.00003 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00004 0.00083 13 4XY 0.00000 0.00000 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00350 -0.00045 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00200 0.00000 0.00000 19 2PY 0.00205 -0.00108 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00211 21 3S 0.00390 -0.00126 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00085 0.00000 0.00000 23 3PY 0.00105 -0.00109 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 25 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00012 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 -0.00020 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00003 0.00000 0.00000 36 3S 0.00010 0.00004 0.00015 0.00001 0.00009 37 3PX -0.00007 -0.00002 0.00001 0.00000 0.00017 38 3PY 0.00014 0.00001 0.00015 0.00000 0.00005 39 3PZ 0.00006 0.00005 0.00010 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00003 0.00000 -0.00001 -0.00003 52 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 53 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 54 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 66 3S -0.00011 0.00018 0.00000 0.00007 0.00000 67 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 69 3PZ -0.00013 0.00050 -0.00001 0.00018 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 0.00001 0.00000 -0.00008 -0.00009 -0.00006 77 2S -0.00044 0.00006 0.00082 0.00098 0.00068 78 2PX -0.00030 0.00047 0.00025 0.00038 0.00127 79 2PY -0.00024 0.00022 -0.00001 0.00102 -0.00001 80 2PZ -0.00034 -0.00053 0.00119 -0.00006 0.00005 81 3S -0.00081 -0.00050 0.00049 0.00026 0.00033 82 3PX 0.00013 0.00084 -0.00001 -0.00001 0.00030 83 3PY -0.00057 -0.00022 -0.00001 0.00009 0.00003 84 3PZ -0.00055 -0.00081 0.00025 0.00002 0.00004 85 4XX -0.00003 0.00001 0.00000 0.00001 -0.00008 86 4YY 0.00004 -0.00005 0.00000 -0.00010 0.00000 87 4ZZ -0.00005 0.00001 -0.00010 0.00001 -0.00002 88 4XY 0.00000 -0.00004 0.00001 0.00000 0.00001 89 4XZ -0.00004 0.00001 -0.00002 0.00004 0.00001 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 7 H 1S -0.00076 0.00104 0.00140 0.00183 0.00209 92 2S -0.00123 0.00198 0.00032 0.00031 0.00048 93 8 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 94 2S -0.00016 0.00013 0.00015 0.00000 0.00023 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00090 -0.00022 0.00009 -0.00008 0.00007 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00004 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00001 -0.00002 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 129 3PY 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00004 -0.00002 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05281 17 2S -0.01340 0.32266 18 2PX 0.00000 0.00000 0.37617 19 2PY 0.00000 0.00000 0.00000 0.41171 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38736 21 3S -0.03015 0.20197 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10029 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07898 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10134 25 4XX -0.00116 -0.00602 0.00000 0.00000 0.00000 26 4YY -0.00135 -0.00211 0.00000 0.00000 0.00000 27 4ZZ -0.00123 -0.00449 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 -0.00057 -0.00140 -0.00060 -0.00088 32 2S -0.00053 0.01123 0.02026 0.00925 0.01267 33 2PX -0.00132 0.02035 0.00209 0.01747 0.03751 34 2PY -0.00062 0.00866 0.01703 -0.00045 0.00691 35 2PZ -0.00089 0.01335 0.03190 0.00915 0.00068 36 3S -0.00052 0.01124 0.02304 0.00563 0.01236 37 3PX -0.00090 0.01200 0.00116 0.00773 0.01952 38 3PY -0.00052 0.00621 0.00726 -0.00015 0.00223 39 3PZ -0.00035 0.00406 0.01355 0.00384 0.00205 40 4XX -0.00004 0.00053 -0.00101 0.00076 0.00131 41 4YY 0.00002 -0.00043 -0.00026 -0.00022 -0.00017 42 4ZZ 0.00000 -0.00018 0.00038 0.00015 -0.00069 43 4XY -0.00007 0.00081 0.00030 -0.00002 0.00116 44 4XZ -0.00012 0.00120 0.00041 0.00093 0.00003 45 4YZ -0.00006 0.00064 0.00119 -0.00001 0.00007 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 48 2PX 0.00000 -0.00007 -0.00001 0.00000 -0.00021 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00017 -0.00030 0.00000 -0.00023 51 3S 0.00003 -0.00072 -0.00009 0.00002 -0.00374 52 3PX 0.00004 -0.00064 -0.00002 -0.00002 -0.00097 53 3PY 0.00000 0.00003 0.00001 0.00012 0.00009 54 3PZ 0.00012 -0.00211 -0.00313 0.00004 -0.00191 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00007 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 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 64 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 65 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 66 3S 0.00002 -0.00039 -0.00012 -0.00036 -0.00033 67 3PX 0.00000 -0.00005 0.00002 -0.00003 -0.00011 68 3PY 0.00001 -0.00021 -0.00047 0.00009 0.00008 69 3PZ 0.00002 -0.00030 0.00034 -0.00074 -0.00039 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 -0.00009 0.00000 -0.00031 -0.00006 78 2PX 0.00000 -0.00010 0.00001 -0.00025 -0.00010 79 2PY 0.00000 -0.00024 -0.00003 -0.00052 -0.00004 80 2PZ 0.00000 -0.00006 -0.00007 -0.00011 0.00000 81 3S 0.00003 -0.00116 -0.00125 -0.00158 -0.00089 82 3PX 0.00003 -0.00083 -0.00001 -0.00122 -0.00095 83 3PY 0.00004 -0.00145 -0.00065 0.00079 -0.00029 84 3PZ 0.00004 -0.00058 -0.00109 -0.00153 -0.00023 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 86 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00007 -0.00056 -0.00007 92 2S 0.00020 -0.00270 -0.00102 -0.00826 -0.00141 93 8 H 1S -0.00203 0.03114 0.02930 0.02464 0.04427 94 2S -0.00130 0.01232 0.01958 0.01586 0.03016 95 9 H 1S 0.00000 -0.00016 -0.00017 -0.00044 -0.00007 96 2S 0.00017 -0.00235 -0.00240 -0.00628 -0.00033 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00015 0.00002 0.00002 0.00040 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00002 0.00051 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00002 -0.00001 0.00011 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 -0.00007 0.00009 0.00000 -0.00047 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 -0.00008 -0.00001 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 112 3S 0.00001 -0.00016 -0.00112 -0.00012 -0.00009 113 3PX 0.00001 -0.00037 -0.00272 -0.00029 -0.00024 114 3PY 0.00000 -0.00005 0.00087 0.00001 0.00008 115 3PZ 0.00000 -0.00002 -0.00031 -0.00005 0.00038 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00008 0.00000 0.00000 124 2PX 0.00000 -0.00007 -0.00020 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 127 3S 0.00002 -0.00048 -0.00262 0.00000 -0.00017 128 3PX 0.00009 -0.00106 -0.00088 0.00000 0.00001 129 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 130 3PZ 0.00000 -0.00014 -0.00047 0.00000 -0.00013 131 4XX 0.00000 0.00000 0.00005 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 H 1S 0.00000 0.00000 -0.00003 0.00000 -0.00001 153 2S 0.00000 -0.00010 -0.00092 0.00006 -0.00013 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00017 -0.00001 0.00005 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00001 0.00000 0.00000 179 3PX 0.00000 0.00001 0.00002 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.25656 22 3PX 0.00000 0.11425 23 3PY 0.00000 0.00000 0.06131 24 3PZ 0.00000 0.00000 0.00000 0.10686 25 4XX -0.00336 0.00000 0.00000 0.00000 0.00089 26 4YY -0.00180 0.00000 0.00000 0.00000 -0.00009 27 4ZZ -0.00184 0.00000 0.00000 0.00000 0.00008 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 0.00096 -0.00030 -0.00034 0.00043 -0.00003 32 2S 0.00473 0.01021 0.00244 0.00222 0.00044 33 2PX 0.00970 0.00202 0.01165 0.01561 -0.00079 34 2PY 0.01165 0.00728 0.00108 0.00050 0.00069 35 2PZ 0.00544 0.01119 0.00378 0.00351 0.00099 36 3S -0.02024 0.01072 -0.00089 -0.00141 0.00122 37 3PX -0.00121 0.01230 0.00971 0.01466 -0.00115 38 3PY 0.00446 0.00356 0.00214 -0.00102 0.00051 39 3PZ -0.00160 0.00864 0.00029 0.01108 0.00142 40 4XX 0.00117 -0.00155 0.00070 0.00184 -0.00001 41 4YY -0.00156 -0.00031 -0.00043 -0.00019 -0.00005 42 4ZZ 0.00065 0.00156 -0.00022 -0.00119 0.00005 43 4XY 0.00020 0.00001 0.00000 0.00014 -0.00003 44 4XZ 0.00042 -0.00002 0.00017 0.00003 -0.00002 45 4YZ 0.00019 0.00017 -0.00001 0.00003 0.00000 46 4 C 1S 0.00002 0.00000 0.00000 0.00014 0.00000 47 2S -0.00038 0.00021 -0.00003 -0.00210 0.00000 48 2PX -0.00079 0.00012 -0.00007 -0.00211 0.00000 49 2PY -0.00002 -0.00002 0.00018 0.00001 0.00000 50 2PZ 0.00011 -0.00019 -0.00013 0.00052 0.00000 51 3S 0.00222 0.00333 -0.00013 -0.01007 0.00009 52 3PX -0.00090 0.00003 -0.00011 -0.00262 0.00000 53 3PY 0.00008 -0.00004 0.00091 0.00015 0.00000 54 3PZ 0.00227 -0.00113 -0.00011 0.00159 0.00000 55 4XX 0.00007 -0.00006 0.00001 0.00026 0.00000 56 4YY -0.00007 -0.00005 0.00000 -0.00004 0.00000 57 4ZZ 0.00002 0.00023 -0.00001 -0.00019 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00007 -0.00003 0.00001 0.00029 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 0.00001 0.00002 0.00000 62 2S -0.00037 0.00008 -0.00019 -0.00054 0.00000 63 2PX -0.00011 0.00006 -0.00031 -0.00012 0.00000 64 2PY -0.00022 -0.00036 0.00008 0.00011 0.00000 65 2PZ -0.00141 -0.00004 -0.00079 -0.00142 0.00000 66 3S -0.00429 -0.00060 -0.00230 -0.00141 -0.00002 67 3PX -0.00050 0.00001 -0.00074 -0.00025 -0.00001 68 3PY -0.00143 -0.00139 0.00003 0.00078 -0.00002 69 3PZ -0.00502 0.00022 -0.00236 -0.00298 0.00001 70 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 71 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 72 4ZZ -0.00005 -0.00002 -0.00008 0.00002 0.00000 73 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 74 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 75 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00004 -0.00008 0.00010 -0.00005 0.00000 77 2S -0.00114 0.00063 -0.00277 -0.00014 0.00000 78 2PX 0.00126 -0.00035 0.00122 0.00002 0.00000 79 2PY -0.00555 -0.00009 -0.00557 0.00005 0.00000 80 2PZ 0.00040 -0.00007 -0.00030 -0.00055 0.00000 81 3S -0.00134 -0.00107 -0.00401 0.00039 -0.00001 82 3PX 0.00418 -0.00228 0.00340 -0.00078 0.00009 83 3PY -0.00734 -0.00088 -0.00180 0.00071 0.00001 84 3PZ -0.00093 -0.00202 -0.00272 -0.00303 -0.00006 85 4XX -0.00005 -0.00017 -0.00005 0.00021 0.00000 86 4YY 0.00045 0.00004 0.00068 -0.00003 0.00000 87 4ZZ -0.00015 0.00013 -0.00026 -0.00009 0.00000 88 4XY 0.00010 0.00000 0.00012 0.00003 0.00000 89 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00000 90 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 91 7 H 1S -0.00415 0.00028 -0.00325 0.00017 0.00000 92 2S -0.01709 0.00085 -0.01373 -0.00029 0.00012 93 8 H 1S 0.04488 0.00941 0.01069 0.01902 -0.00018 94 2S 0.03977 0.00698 0.00824 0.01794 0.00055 95 9 H 1S -0.00434 -0.00163 -0.00081 -0.00046 -0.00001 96 2S -0.01432 -0.00559 -0.00280 -0.00005 -0.00027 97 10 H 1S 0.00005 -0.00002 0.00004 0.00014 0.00000 98 2S 0.00087 -0.00066 0.00043 0.00250 -0.00001 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 100 2S 0.00034 0.00028 0.00037 -0.00009 0.00000 101 12 H 1S 0.00014 0.00000 0.00031 0.00000 0.00000 102 2S 0.00214 0.00013 0.00379 -0.00002 0.00000 103 13 H 1S 0.00004 0.00000 -0.00002 0.00012 0.00000 104 2S 0.00057 -0.00013 -0.00023 0.00166 0.00000 105 14 H 1S -0.00013 0.00008 -0.00001 -0.00094 0.00000 106 2S -0.00114 0.00026 -0.00007 -0.00368 0.00002 107 15 C 1S 0.00000 0.00004 0.00001 0.00000 0.00000 108 2S 0.00002 -0.00072 -0.00011 -0.00008 0.00000 109 2PX -0.00080 -0.00360 -0.00061 -0.00027 0.00000 110 2PY 0.00003 0.00026 -0.00001 0.00004 0.00000 111 2PZ -0.00005 -0.00035 -0.00003 0.00032 0.00000 112 3S -0.00180 -0.00690 -0.00140 -0.00056 0.00001 113 3PX -0.00276 -0.01054 -0.00186 -0.00111 0.00002 114 3PY 0.00000 0.00395 -0.00003 0.00035 -0.00001 115 3PZ -0.00046 -0.00166 -0.00023 0.00224 0.00000 116 4XX -0.00001 0.00004 -0.00001 0.00000 0.00000 117 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00001 0.00004 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 120 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 121 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 122 16 C 1S 0.00003 0.00014 0.00000 0.00001 0.00000 123 2S -0.00075 -0.00283 0.00000 -0.00009 0.00000 124 2PX 0.00008 -0.00272 0.00000 -0.00030 0.00004 125 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 126 2PZ -0.00009 -0.00027 0.00000 -0.00006 0.00000 127 3S -0.00106 -0.01258 0.00000 -0.00088 0.00011 128 3PX -0.00162 -0.00537 0.00000 -0.00031 0.00058 129 3PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 130 3PZ -0.00012 -0.00116 0.00000 0.00099 0.00007 131 4XX -0.00007 0.00049 0.00000 0.00008 0.00000 132 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 133 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 135 4XZ 0.00001 0.00003 0.00000 -0.00002 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 -0.00002 -0.00006 0.00001 0.00000 0.00000 143 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00013 -0.00128 0.00002 -0.00054 0.00000 153 2S 0.00016 -0.00244 0.00037 -0.00134 -0.00007 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00002 -0.00005 0.00000 0.00000 0.00000 156 20 H 1S 0.00001 0.00004 0.00002 0.00001 0.00000 157 2S 0.00013 0.00134 0.00026 0.00051 0.00001 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00004 0.00014 0.00002 -0.00001 0.00000 164 3PX 0.00011 0.00055 0.00009 -0.00005 0.00000 165 3PY 0.00004 0.00008 0.00001 0.00001 0.00000 166 3PZ -0.00001 -0.00005 0.00000 -0.00003 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PX 0.00001 0.00002 0.00001 0.00000 0.00000 176 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 178 3S 0.00003 0.00041 0.00004 -0.00005 0.00000 179 3PX 0.00019 0.00052 0.00010 0.00001 0.00000 180 3PY -0.00006 -0.00007 0.00001 -0.00001 0.00000 181 3PZ -0.00007 -0.00007 -0.00001 0.00007 0.00000 182 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00004 0.00083 28 4XY 0.00000 0.00000 0.00099 29 4XZ 0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00006 32 2S -0.00044 0.00006 0.00082 0.00098 0.00068 33 2PX -0.00029 0.00047 0.00025 0.00038 0.00128 34 2PY -0.00024 0.00022 -0.00001 0.00102 -0.00001 35 2PZ -0.00034 -0.00053 0.00119 -0.00006 0.00005 36 3S -0.00081 -0.00051 0.00050 0.00026 0.00033 37 3PX 0.00014 0.00083 -0.00001 -0.00001 0.00030 38 3PY -0.00057 -0.00022 -0.00001 0.00009 0.00003 39 3PZ -0.00055 -0.00081 0.00025 0.00002 0.00004 40 4XX -0.00003 0.00001 0.00000 0.00001 -0.00008 41 4YY 0.00004 -0.00005 0.00000 -0.00010 0.00000 42 4ZZ -0.00005 0.00001 -0.00010 0.00001 -0.00002 43 4XY 0.00000 -0.00004 0.00001 0.00000 0.00001 44 4XZ -0.00004 0.00001 -0.00002 0.00004 0.00001 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 51 3S -0.00011 0.00018 0.00000 0.00007 0.00000 52 3PX -0.00003 0.00016 0.00000 0.00001 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 54 3PZ -0.00013 0.00050 -0.00001 0.00018 0.00000 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 0.00000 -0.00001 -0.00003 67 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 68 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 69 3PZ -0.00002 0.00003 -0.00003 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 0.00002 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 79 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00002 0.00000 0.00003 0.00000 0.00000 81 3S 0.00010 0.00004 0.00015 0.00001 0.00009 82 3PX -0.00007 -0.00002 0.00001 0.00000 0.00017 83 3PY 0.00013 0.00001 0.00015 0.00001 0.00005 84 3PZ 0.00006 0.00005 0.00010 0.00000 0.00002 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 0.00002 0.00000 0.00003 0.00000 0.00005 92 2S -0.00016 0.00013 0.00015 0.00000 0.00023 93 8 H 1S -0.00076 0.00105 0.00139 0.00183 0.00208 94 2S -0.00124 0.00199 0.00032 0.00031 0.00048 95 9 H 1S 0.00008 -0.00001 0.00004 -0.00001 0.00002 96 2S 0.00090 -0.00022 0.00009 -0.00008 0.00007 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00001 -0.00002 0.00000 0.00000 113 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00004 0.00000 0.00000 0.00000 0.00000 128 3PX -0.00013 -0.00015 0.00000 0.00001 0.00000 129 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 130 3PZ -0.00001 -0.00001 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00004 -0.00002 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05539 32 2S -0.01307 0.32425 33 2PX 0.00000 0.00000 0.36204 34 2PY 0.00000 0.00000 0.00000 0.40928 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38253 36 3S -0.03818 0.23929 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10857 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07772 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09772 40 4XX -0.00091 -0.00868 0.00000 0.00000 0.00000 41 4YY -0.00143 0.00094 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00513 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 -0.00011 -0.00025 -0.00100 47 2S -0.00021 0.00538 0.00222 0.00441 0.01947 48 2PX -0.00009 0.00170 0.00027 0.00086 0.00648 49 2PY -0.00020 0.00392 0.00070 -0.00065 0.01306 50 2PZ -0.00122 0.02454 0.00736 0.01426 0.04592 51 3S 0.00031 0.00613 0.00483 0.00941 0.01907 52 3PX -0.00007 0.00173 0.00080 0.00055 0.00366 53 3PY -0.00031 0.00270 0.00068 0.00021 0.00702 54 3PZ -0.00109 0.01932 0.00309 0.00768 0.01583 55 4XX 0.00000 -0.00029 0.00003 -0.00007 -0.00044 56 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00035 57 4ZZ -0.00008 0.00168 0.00056 0.00110 0.00032 58 4XY 0.00000 0.00007 0.00004 0.00000 0.00020 59 4XZ -0.00002 0.00041 0.00051 0.00020 0.00056 60 4YZ -0.00005 0.00085 0.00021 0.00006 0.00129 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 0.00000 -0.00009 -0.00005 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 -0.00013 0.00000 -0.00029 -0.00019 65 2PZ 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 66 3S -0.00002 -0.00047 -0.00033 -0.00343 -0.00016 67 3PX 0.00000 -0.00009 0.00016 -0.00020 -0.00001 68 3PY 0.00008 -0.00196 -0.00015 -0.00454 -0.00167 69 3PZ -0.00001 -0.00049 -0.00013 -0.00019 -0.00033 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00003 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00008 -0.00090 0.00000 -0.00118 0.00000 82 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 83 3PY 0.00013 -0.00077 0.00000 0.00115 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 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 0.00023 0.00018 0.00012 93 8 H 1S 0.00000 -0.00019 -0.00036 0.00000 -0.00035 94 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 95 9 H 1S -0.00195 0.03087 0.00198 0.09590 0.00074 96 2S -0.00123 0.01240 0.00047 0.06347 0.00052 97 10 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 98 2S 0.00019 -0.00269 -0.00596 -0.00013 -0.00244 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00011 0.00015 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00001 0.00012 0.00023 105 14 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 106 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00646 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 109 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00001 111 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 112 3S 0.00000 -0.00040 -0.00020 -0.00091 0.00021 113 3PX 0.00002 -0.00049 -0.00020 -0.00027 -0.00038 114 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 115 3PZ 0.00000 -0.00036 -0.00039 -0.00021 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 -0.00022 0.00045 0.00006 0.00014 124 2PX 0.00000 0.00019 0.00410 0.00073 0.00179 125 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 126 2PZ 0.00000 0.00025 0.00285 0.00032 0.00071 127 3S 0.00026 -0.00044 0.00421 0.00165 -0.00085 128 3PX 0.00004 -0.00086 0.00892 0.00223 0.00759 129 3PY 0.00000 -0.00060 0.00145 0.00048 0.00107 130 3PZ 0.00006 0.00096 0.01019 0.00112 0.00027 131 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 132 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 133 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 134 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 135 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 136 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00004 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ 0.00000 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 H 1S 0.00000 -0.00005 -0.00009 0.00000 -0.00012 153 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00254 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00004 0.00005 0.00006 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00007 -0.00036 0.00000 0.00002 179 3PX 0.00001 -0.00036 -0.00226 -0.00004 -0.00008 180 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 181 3PZ 0.00000 -0.00002 -0.00024 -0.00001 0.00012 182 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.32234 37 3PX 0.00000 0.11520 38 3PY 0.00000 0.00000 0.06050 39 3PZ 0.00000 0.00000 0.00000 0.09828 40 4XX -0.00704 0.00000 0.00000 0.00000 0.00146 41 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00002 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 -0.00010 -0.00012 -0.00034 -0.00060 0.00000 47 2S 0.00513 0.00152 0.00367 0.01108 -0.00028 48 2PX 0.00182 0.00049 0.00002 0.00181 0.00003 49 2PY 0.00318 0.00033 -0.00175 0.00754 -0.00003 50 2PZ 0.02175 0.00371 0.00273 0.01227 -0.00059 51 3S 0.00006 0.00616 0.00687 0.00320 -0.00076 52 3PX 0.00115 0.00055 -0.00016 0.00159 -0.00018 53 3PY 0.00293 0.00025 -0.00224 0.00497 -0.00016 54 3PZ 0.00800 0.00182 -0.00018 0.00193 -0.00045 55 4XX -0.00101 -0.00024 -0.00002 -0.00004 0.00002 56 4YY -0.00039 -0.00013 -0.00036 -0.00016 -0.00001 57 4ZZ 0.00251 0.00058 0.00056 -0.00041 -0.00004 58 4XY 0.00004 0.00006 0.00002 0.00003 0.00000 59 4XZ 0.00013 0.00050 0.00000 0.00014 0.00000 60 4YZ 0.00033 0.00004 0.00026 0.00018 -0.00002 61 5 C 1S 0.00001 0.00001 0.00005 0.00002 0.00000 62 2S -0.00037 -0.00011 -0.00094 -0.00050 0.00000 63 2PX -0.00010 -0.00009 -0.00001 0.00003 0.00000 64 2PY -0.00129 -0.00019 -0.00118 -0.00180 0.00000 65 2PZ 0.00030 -0.00021 0.00203 -0.00047 0.00000 66 3S -0.00128 -0.00151 -0.00629 0.00102 -0.00004 67 3PX -0.00029 0.00019 -0.00017 0.00011 0.00000 68 3PY -0.00401 -0.00067 -0.00408 -0.00304 -0.00004 69 3PZ 0.00092 -0.00047 0.00298 -0.00017 -0.00005 70 4XX 0.00001 0.00001 -0.00006 0.00001 0.00000 71 4YY 0.00004 0.00003 0.00006 -0.00010 0.00000 72 4ZZ -0.00002 -0.00003 0.00006 0.00005 0.00000 73 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 74 4XZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 75 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 76 6 C 1S 0.00008 0.00000 0.00013 0.00000 0.00000 77 2S -0.00090 0.00000 -0.00077 0.00000 0.00000 78 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 79 2PY -0.00118 0.00000 0.00115 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 81 3S -0.00537 0.00000 -0.00186 0.00000 0.00001 82 3PX 0.00000 -0.00718 0.00000 0.00000 0.00000 83 3PY -0.00185 0.00000 0.00506 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00422 0.00000 85 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00003 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 -0.00003 0.00000 91 7 H 1S 0.00011 0.00013 0.00005 0.00007 0.00000 92 2S 0.00174 0.00165 0.00107 0.00078 0.00000 93 8 H 1S -0.00418 -0.00265 -0.00011 -0.00110 0.00003 94 2S -0.01532 -0.01112 -0.00023 -0.00439 0.00020 95 9 H 1S 0.04336 0.00041 0.04370 0.00038 -0.00104 96 2S 0.02277 -0.00096 0.04289 0.00002 -0.00178 97 10 H 1S -0.00205 -0.00186 0.00011 0.00006 0.00003 98 2S -0.01203 -0.01215 -0.00024 0.00530 0.00053 99 11 H 1S 0.00003 0.00005 -0.00005 0.00003 0.00000 100 2S 0.00051 0.00091 -0.00014 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00005 -0.00011 0.00001 0.00000 103 13 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 104 2S -0.00007 0.00004 -0.00032 0.00190 0.00001 105 14 H 1S -0.00123 -0.00006 0.00016 -0.00549 0.00000 106 2S -0.00414 -0.00073 0.00036 -0.01724 -0.00002 107 15 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 108 2S -0.00014 -0.00023 -0.00008 -0.00015 0.00000 109 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 110 2PY -0.00020 -0.00073 -0.00006 -0.00054 0.00000 111 2PZ -0.00005 -0.00050 0.00028 0.00000 0.00000 112 3S -0.00050 -0.00097 -0.00001 0.00042 0.00006 113 3PX -0.00052 -0.00112 0.00119 -0.00113 0.00010 114 3PY -0.00125 -0.00018 -0.00085 -0.00026 -0.00010 115 3PZ 0.00024 -0.00219 0.00119 -0.00010 0.00011 116 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 117 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 118 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 119 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 120 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 121 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 122 16 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 123 2S 0.00035 -0.00045 0.00083 0.00142 0.00007 124 2PX 0.00123 0.00902 0.00164 0.00727 0.00014 125 2PY 0.00003 0.00101 -0.00014 0.00103 0.00006 126 2PZ 0.00304 0.00850 0.00147 0.00052 0.00010 127 3S 0.00288 0.00395 0.00267 0.00241 0.00053 128 3PX 0.00414 0.00970 0.00333 0.01445 0.00058 129 3PY 0.00014 0.00211 -0.00029 0.00219 0.00019 130 3PZ 0.00489 0.01513 0.00191 -0.00264 0.00044 131 4XX 0.00097 0.00079 0.00036 0.00083 -0.00001 132 4YY -0.00023 -0.00021 -0.00006 -0.00018 0.00000 133 4ZZ -0.00039 -0.00023 -0.00018 -0.00020 0.00000 134 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 135 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 136 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 143 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 144 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 145 3PZ 0.00003 0.00005 0.00002 0.00016 0.00000 146 4XX -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00131 -0.00214 0.00004 -0.00123 0.00001 153 2S -0.00750 -0.00688 0.00016 -0.00698 0.00007 154 19 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 155 2S 0.00049 0.00026 0.00032 -0.00023 0.00000 156 20 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 157 2S 0.00026 0.00060 0.00004 0.00065 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 160 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 161 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 164 3PX -0.00011 0.00022 -0.00035 0.00000 0.00000 165 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 166 3PZ 0.00000 0.00000 -0.00003 0.00002 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 175 2PX -0.00083 -0.00150 -0.00011 -0.00019 0.00000 176 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 177 2PZ -0.00014 -0.00012 -0.00002 0.00025 0.00000 178 3S -0.00028 0.00054 0.00010 -0.00022 -0.00001 179 3PX -0.00631 -0.00805 -0.00061 -0.00102 0.00011 180 3PY -0.00022 0.00025 0.00006 -0.00003 0.00000 181 3PZ -0.00099 -0.00082 -0.00010 0.00212 0.00001 182 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 183 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 184 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00025 0.00145 43 4XY 0.00000 0.00000 0.00050 44 4XZ 0.00000 0.00000 0.00000 0.00080 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 46 4 C 1S 0.00001 -0.00009 -0.00001 -0.00002 -0.00004 47 2S -0.00028 0.00176 0.00008 0.00027 0.00073 48 2PX -0.00003 0.00055 0.00002 0.00060 0.00018 49 2PY -0.00005 0.00116 0.00000 0.00016 0.00008 50 2PZ -0.00044 -0.00018 0.00024 0.00038 0.00131 51 3S -0.00146 0.00323 0.00007 0.00014 0.00037 52 3PX -0.00005 0.00035 0.00002 0.00049 0.00004 53 3PY -0.00035 0.00083 0.00000 0.00003 0.00016 54 3PZ -0.00084 0.00000 0.00007 0.00004 0.00019 55 4XX -0.00001 0.00001 0.00000 -0.00001 -0.00003 56 4YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 57 4ZZ -0.00006 0.00007 0.00000 -0.00002 -0.00002 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00001 -0.00007 0.00001 -0.00006 0.00001 60 4YZ 0.00000 -0.00007 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 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00006 -0.00002 0.00000 0.00000 0.00005 65 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 3S 0.00027 -0.00011 0.00000 0.00000 0.00007 67 3PX 0.00002 0.00000 0.00001 -0.00001 0.00000 68 3PY 0.00059 -0.00030 0.00000 -0.00001 0.00018 69 3PZ -0.00001 0.00002 0.00000 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 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 83 3PY -0.00003 -0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 94 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 95 9 H 1S 0.00734 -0.00119 0.00026 0.00001 0.00009 96 2S 0.00672 -0.00309 0.00006 0.00000 0.00001 97 10 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 98 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 106 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 -0.00005 0.00000 0.00001 0.00001 113 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 114 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 115 3PZ -0.00001 -0.00003 0.00001 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00001 0.00007 0.00001 124 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 125 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 126 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 127 3S -0.00030 0.00002 0.00006 0.00020 0.00000 128 3PX -0.00029 0.00012 0.00008 0.00030 0.00007 129 3PY 0.00001 -0.00006 0.00001 0.00010 0.00000 130 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 153 2S -0.00005 0.00007 0.00000 0.00003 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05103 47 2S -0.01171 0.30658 48 2PX 0.00000 0.00000 0.40828 49 2PY 0.00000 0.00000 0.00000 0.38422 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38878 51 3S -0.03443 0.22837 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10761 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09800 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10202 55 4XX -0.00141 -0.00007 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00379 0.00000 0.00000 0.00000 57 4ZZ -0.00128 -0.00252 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 -0.00015 0.00000 -0.00116 0.00000 62 2S -0.00015 0.00383 0.00000 0.02430 0.00000 63 2PX 0.00000 0.00000 0.00007 0.00000 0.00000 64 2PY -0.00116 0.02430 0.00000 0.08020 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00056 66 3S 0.00033 0.00226 0.00000 0.02840 0.00000 67 3PX 0.00000 0.00000 -0.00111 0.00000 0.00000 68 3PY -0.00144 0.02030 0.00000 0.03336 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00108 70 4XX 0.00000 -0.00025 0.00000 -0.00062 0.00000 71 4YY -0.00012 0.00266 0.00000 0.00261 0.00000 72 4ZZ 0.00000 -0.00024 0.00000 -0.00071 0.00000 73 4XY 0.00000 0.00000 0.00123 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 0.00112 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00013 -0.00004 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 79 2PY 0.00000 -0.00009 -0.00001 -0.00029 -0.00005 80 2PZ 0.00000 -0.00005 0.00000 -0.00019 -0.00006 81 3S 0.00001 -0.00037 -0.00010 -0.00129 0.00030 82 3PX 0.00001 -0.00011 -0.00009 -0.00019 -0.00021 83 3PY 0.00005 -0.00094 -0.00001 -0.00119 0.00203 84 3PZ 0.00002 -0.00050 0.00003 -0.00180 -0.00046 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00002 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 0.00001 0.00000 0.00005 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 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00008 0.00001 0.00033 95 9 H 1S 0.00000 -0.00013 -0.00001 -0.00030 -0.00026 96 2S 0.00017 -0.00253 -0.00015 -0.00466 -0.00434 97 10 H 1S -0.00157 0.02644 0.07768 0.01136 0.00665 98 2S -0.00041 0.00867 0.05033 0.00708 0.00414 99 11 H 1S 0.00000 -0.00012 -0.00013 -0.00034 -0.00001 100 2S 0.00011 -0.00187 -0.00208 -0.00486 -0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00000 0.00031 0.00005 103 13 H 1S 0.00000 -0.00012 -0.00009 -0.00033 -0.00008 104 2S 0.00013 -0.00205 -0.00128 -0.00489 -0.00087 105 14 H 1S -0.00156 0.02615 0.04099 0.00978 0.04365 106 2S -0.00064 0.00984 0.02804 0.00609 0.02922 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3S 0.00000 -0.00024 0.00004 -0.00004 -0.00059 113 3PX 0.00001 -0.00010 0.00005 -0.00015 -0.00013 114 3PY 0.00000 -0.00005 -0.00010 0.00003 -0.00024 115 3PZ 0.00001 -0.00043 0.00012 -0.00004 -0.00072 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 124 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00004 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00003 -0.00003 0.00000 -0.00008 127 3S 0.00001 0.00000 -0.00012 -0.00001 0.00057 128 3PX 0.00002 -0.00065 -0.00024 0.00000 -0.00174 129 3PY 0.00000 -0.00003 -0.00001 0.00000 -0.00007 130 3PZ 0.00005 -0.00059 -0.00055 0.00000 -0.00024 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 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00010 0.00000 0.00001 143 3PX 0.00000 0.00004 0.00020 0.00003 0.00001 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00002 -0.00019 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00003 0.00001 0.00000 0.00010 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00024 -0.00002 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00001 164 3PX 0.00000 0.00001 -0.00001 0.00000 0.00002 165 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00003 -0.00017 -0.00001 -0.00009 179 3PX 0.00000 -0.00013 -0.00023 -0.00002 -0.00011 180 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 181 3PZ 0.00000 -0.00007 -0.00025 -0.00002 0.00005 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29970 52 3PX 0.00000 0.08952 53 3PY 0.00000 0.00000 0.08398 54 3PZ 0.00000 0.00000 0.00000 0.09195 55 4XX -0.00006 0.00000 0.00000 0.00000 0.00118 56 4YY -0.00338 0.00000 0.00000 0.00000 -0.00012 57 4ZZ -0.00044 0.00000 0.00000 0.00000 -0.00005 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 0.00033 0.00000 -0.00144 0.00000 0.00000 62 2S 0.00225 0.00000 0.02030 0.00000 -0.00025 63 2PX 0.00000 -0.00112 0.00000 0.00000 0.00000 64 2PY 0.02839 0.00000 0.03336 0.00000 -0.00062 65 2PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 66 3S -0.01460 0.00000 0.01973 0.00000 -0.00090 67 3PX 0.00000 -0.00333 0.00000 0.00000 0.00000 68 3PY 0.01971 0.00000 0.01347 0.00000 -0.00118 69 3PZ 0.00000 0.00000 0.00000 -0.00383 0.00000 70 4XX -0.00090 0.00000 -0.00118 0.00000 0.00000 71 4YY 0.00381 0.00000 0.00187 0.00000 -0.00001 72 4ZZ -0.00122 0.00000 -0.00171 0.00000 0.00000 73 4XY 0.00000 0.00079 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 0.00074 0.00000 76 6 C 1S -0.00002 0.00000 0.00008 -0.00001 0.00000 77 2S -0.00047 -0.00009 -0.00196 -0.00049 0.00000 78 2PX -0.00033 0.00016 -0.00015 -0.00013 0.00000 79 2PY -0.00343 -0.00020 -0.00455 -0.00019 0.00000 80 2PZ -0.00016 -0.00001 -0.00166 -0.00033 0.00000 81 3S -0.00128 -0.00029 -0.00401 0.00092 0.00001 82 3PX -0.00151 0.00019 -0.00067 -0.00047 0.00001 83 3PY -0.00630 -0.00017 -0.00409 0.00297 -0.00006 84 3PZ 0.00102 0.00011 -0.00304 -0.00016 0.00001 85 4XX -0.00004 0.00000 -0.00004 -0.00005 0.00000 86 4YY 0.00027 0.00002 0.00060 -0.00001 0.00000 87 4ZZ -0.00011 0.00000 -0.00030 0.00002 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00018 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00005 -0.00002 -0.00009 0.00000 93 8 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 94 2S 0.00136 0.00044 0.00015 0.00270 -0.00001 95 9 H 1S -0.00394 -0.00009 -0.00090 -0.00268 0.00000 96 2S -0.01577 -0.00032 -0.00548 -0.00906 -0.00003 97 10 H 1S 0.03108 0.05248 0.00726 0.00553 0.00439 98 2S -0.00201 0.05009 0.00598 0.00377 0.00446 99 11 H 1S -0.00153 -0.00125 -0.00284 -0.00020 0.00000 100 2S -0.00223 -0.00434 -0.00891 -0.00023 -0.00005 101 12 H 1S 0.00008 0.00000 0.00026 0.00000 0.00000 102 2S 0.00134 0.00003 0.00314 0.00018 0.00000 103 13 H 1S -0.00207 -0.00059 -0.00186 -0.00082 0.00000 104 2S -0.00710 -0.00259 -0.00705 -0.00178 0.00013 105 14 H 1S 0.03303 0.02642 0.00744 0.02967 0.00061 106 2S 0.01198 0.02819 0.00706 0.02944 0.00055 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00010 0.00002 0.00003 -0.00006 0.00000 109 2PX -0.00026 0.00006 -0.00009 -0.00035 0.00000 110 2PY -0.00009 -0.00003 0.00001 -0.00002 0.00000 111 2PZ -0.00039 0.00010 -0.00020 -0.00037 0.00000 112 3S -0.00268 0.00037 -0.00024 -0.00262 0.00001 113 3PX -0.00137 0.00004 -0.00058 -0.00078 0.00001 114 3PY -0.00050 -0.00040 0.00001 -0.00031 0.00000 115 3PZ -0.00322 0.00075 -0.00050 -0.00238 0.00003 116 4XX 0.00000 0.00000 -0.00001 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 118 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 122 16 C 1S 0.00001 0.00002 0.00000 0.00003 0.00000 123 2S -0.00022 -0.00023 0.00000 -0.00061 0.00000 124 2PX -0.00016 -0.00014 0.00001 -0.00031 0.00000 125 2PY 0.00001 -0.00001 0.00008 0.00001 0.00000 126 2PZ -0.00018 0.00026 0.00002 -0.00124 0.00000 127 3S 0.00094 -0.00059 0.00000 0.00071 0.00000 128 3PX -0.00095 -0.00009 0.00002 -0.00303 -0.00002 129 3PY -0.00009 -0.00003 0.00020 -0.00013 0.00000 130 3PZ 0.00054 -0.00035 0.00004 -0.00107 -0.00009 131 4XX 0.00005 0.00004 0.00000 -0.00019 0.00000 132 4YY -0.00003 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00003 -0.00003 0.00000 0.00027 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00003 0.00000 0.00000 0.00002 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 -0.00007 0.00001 0.00000 0.00000 139 2PX 0.00000 -0.00005 -0.00001 -0.00001 0.00000 140 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 141 2PZ -0.00005 -0.00010 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00044 0.00003 0.00000 0.00000 143 3PX 0.00038 0.00056 0.00013 0.00013 0.00001 144 3PY 0.00007 -0.00002 -0.00001 0.00004 0.00000 145 3PZ -0.00021 -0.00077 0.00011 -0.00008 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00001 -0.00003 0.00001 0.00007 0.00000 153 2S 0.00009 -0.00016 0.00003 0.00123 0.00000 154 19 H 1S -0.00010 -0.00009 0.00000 0.00000 0.00000 155 2S -0.00053 0.00120 -0.00019 0.00001 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00017 -0.00001 0.00010 0.00002 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00000 0.00001 0.00001 0.00000 160 2PX 0.00003 -0.00001 -0.00002 0.00001 0.00000 161 2PY 0.00000 -0.00003 0.00000 0.00002 0.00000 162 2PZ 0.00001 0.00003 -0.00001 0.00000 0.00000 163 3S 0.00017 -0.00008 0.00004 0.00024 0.00000 164 3PX 0.00049 -0.00011 -0.00014 0.00020 0.00000 165 3PY 0.00000 -0.00032 -0.00004 0.00018 0.00000 166 3PZ 0.00020 0.00024 -0.00007 0.00000 0.00000 167 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 174 2S -0.00019 -0.00017 -0.00002 -0.00001 0.00000 175 2PX -0.00012 -0.00028 -0.00007 0.00048 0.00000 176 2PY 0.00003 0.00007 -0.00003 -0.00003 0.00000 177 2PZ -0.00012 -0.00055 -0.00009 0.00040 0.00000 178 3S -0.00145 -0.00144 -0.00010 -0.00026 0.00000 179 3PX -0.00079 -0.00142 -0.00039 0.00261 0.00002 180 3PY 0.00020 0.00026 -0.00020 -0.00021 0.00000 181 3PZ -0.00082 -0.00271 -0.00043 0.00166 0.00001 182 4XX -0.00001 -0.00003 -0.00001 0.00002 0.00000 183 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 184 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 186 4XZ 0.00001 0.00003 0.00000 0.00001 0.00000 187 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00001 0.00001 0.00004 0.00000 56 57 58 59 60 56 4YY 0.00124 57 4ZZ -0.00011 0.00106 58 4XY 0.00000 0.00000 0.00092 59 4XZ 0.00000 0.00000 0.00000 0.00128 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 61 5 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 62 2S 0.00266 -0.00024 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00123 0.00000 0.00000 64 2PY 0.00261 -0.00071 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00112 66 3S 0.00381 -0.00122 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00079 0.00000 0.00000 68 3PY 0.00187 -0.00171 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00017 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 -0.00012 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 -0.00001 0.00000 0.00000 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 3S 0.00004 -0.00002 0.00001 0.00000 0.00005 82 3PX 0.00003 -0.00003 0.00002 -0.00002 0.00002 83 3PY 0.00006 0.00006 0.00000 0.00001 0.00002 84 3PZ -0.00010 0.00005 0.00001 -0.00001 0.00007 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 0.00000 0.00001 0.00000 -0.00001 0.00000 95 9 H 1S 0.00005 -0.00001 0.00000 0.00000 0.00005 96 2S 0.00068 -0.00039 0.00000 -0.00001 0.00010 97 10 H 1S -0.00079 -0.00088 0.00173 0.00104 0.00019 98 2S -0.00113 -0.00223 0.00039 0.00030 0.00003 99 11 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 100 2S -0.00016 0.00021 0.00030 -0.00001 0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00003 0.00000 0.00003 -0.00001 0.00004 104 2S -0.00005 0.00004 0.00017 -0.00003 0.00016 105 14 H 1S -0.00083 0.00093 0.00085 0.00326 0.00096 106 2S -0.00148 0.00167 0.00021 0.00078 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00001 0.00001 113 3PX -0.00001 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00001 -0.00001 0.00000 0.00001 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00001 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00002 0.00000 127 3S -0.00003 0.00008 0.00000 0.00002 0.00000 128 3PX -0.00004 0.00019 0.00000 0.00007 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 130 3PZ -0.00008 0.00027 0.00000 0.00018 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00001 0.00000 179 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05103 62 2S -0.01171 0.30657 63 2PX 0.00000 0.00000 0.40828 64 2PY 0.00000 0.00000 0.00000 0.38421 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38879 66 3S -0.03443 0.22839 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10760 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09799 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10204 70 4XX -0.00141 -0.00007 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00380 0.00000 0.00000 0.00000 72 4ZZ -0.00128 -0.00251 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 -0.00021 -0.00009 -0.00020 -0.00122 77 2S -0.00020 0.00538 0.00170 0.00395 0.02451 78 2PX -0.00011 0.00222 0.00028 0.00071 0.00734 79 2PY -0.00025 0.00443 0.00087 -0.00065 0.01434 80 2PZ -0.00100 0.01945 0.00646 0.01313 0.04579 81 3S -0.00010 0.00513 0.00182 0.00320 0.02173 82 3PX -0.00012 0.00152 0.00049 0.00033 0.00371 83 3PY -0.00034 0.00369 0.00002 -0.00176 0.00276 84 3PZ -0.00060 0.01106 0.00181 0.00758 0.01223 85 4XX 0.00000 -0.00028 0.00003 -0.00003 -0.00059 86 4YY 0.00001 -0.00028 -0.00003 -0.00006 -0.00044 87 4ZZ -0.00009 0.00176 0.00055 0.00117 -0.00019 88 4XY -0.00001 0.00009 0.00002 0.00000 0.00024 89 4XZ -0.00002 0.00027 0.00060 0.00016 0.00038 90 4YZ -0.00004 0.00074 0.00018 0.00007 0.00131 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00008 0.00001 0.00033 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 0.00000 0.00031 0.00005 97 10 H 1S 0.00000 -0.00012 -0.00013 -0.00034 -0.00001 98 2S 0.00011 -0.00187 -0.00208 -0.00486 -0.00002 99 11 H 1S -0.00157 0.02644 0.07773 0.01129 0.00667 100 2S -0.00041 0.00867 0.05037 0.00704 0.00415 101 12 H 1S 0.00000 -0.00013 -0.00001 -0.00030 -0.00026 102 2S 0.00017 -0.00253 -0.00015 -0.00467 -0.00433 103 13 H 1S -0.00156 0.02615 0.04095 0.00976 0.04370 104 2S -0.00064 0.00984 0.02802 0.00608 0.02926 105 14 H 1S 0.00000 -0.00012 -0.00009 -0.00033 -0.00008 106 2S 0.00013 -0.00205 -0.00128 -0.00490 -0.00086 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 109 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00004 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00003 -0.00003 0.00000 -0.00008 112 3S 0.00001 0.00000 -0.00012 -0.00001 0.00057 113 3PX 0.00002 -0.00065 -0.00024 0.00000 -0.00174 114 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00006 115 3PZ 0.00005 -0.00059 -0.00055 0.00000 -0.00025 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 0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 127 3S 0.00000 -0.00024 0.00004 -0.00004 -0.00059 128 3PX 0.00001 -0.00010 0.00005 -0.00015 -0.00013 129 3PY 0.00000 -0.00005 -0.00010 0.00003 -0.00024 130 3PZ 0.00001 -0.00043 0.00012 -0.00004 -0.00072 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 -0.00002 -0.00010 0.00000 0.00001 143 3PX 0.00000 0.00004 0.00020 0.00003 0.00001 144 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00002 -0.00019 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00024 -0.00002 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00001 0.00000 0.00010 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 -0.00003 -0.00017 -0.00001 -0.00009 164 3PX 0.00000 -0.00013 -0.00023 -0.00002 -0.00011 165 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 166 3PZ 0.00000 -0.00007 -0.00025 -0.00002 0.00005 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PX 0.00000 0.00001 -0.00001 0.00000 0.00002 180 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 181 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.29974 67 3PX 0.00000 0.08952 68 3PY 0.00000 0.00000 0.08395 69 3PZ 0.00000 0.00000 0.00000 0.09197 70 4XX -0.00006 0.00000 0.00000 0.00000 0.00118 71 4YY -0.00338 0.00000 0.00000 0.00000 -0.00012 72 4ZZ -0.00044 0.00000 0.00000 0.00000 -0.00005 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 0.00031 -0.00007 -0.00031 -0.00108 0.00000 77 2S 0.00613 0.00173 0.00272 0.01930 -0.00029 78 2PX 0.00482 0.00080 0.00068 0.00309 0.00003 79 2PY 0.00945 0.00055 0.00019 0.00773 -0.00007 80 2PZ 0.01903 0.00365 0.00707 0.01577 -0.00044 81 3S 0.00006 0.00115 0.00294 0.00798 -0.00101 82 3PX 0.00616 0.00055 0.00025 0.00182 -0.00024 83 3PY 0.00690 -0.00016 -0.00224 -0.00016 -0.00002 84 3PZ 0.00318 0.00159 0.00500 0.00190 -0.00004 85 4XX -0.00076 -0.00018 -0.00016 -0.00045 0.00002 86 4YY -0.00145 -0.00005 -0.00036 -0.00083 -0.00001 87 4ZZ 0.00323 0.00035 0.00083 0.00000 0.00001 88 4XY 0.00007 0.00002 0.00000 0.00007 0.00000 89 4XZ 0.00014 0.00049 0.00003 0.00004 -0.00001 90 4YZ 0.00038 0.00004 0.00016 0.00019 -0.00003 91 7 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 92 2S 0.00136 0.00043 0.00015 0.00270 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00005 -0.00002 -0.00009 0.00000 95 9 H 1S 0.00008 0.00000 0.00026 0.00000 0.00000 96 2S 0.00134 0.00003 0.00313 0.00018 0.00000 97 10 H 1S -0.00153 -0.00125 -0.00284 -0.00020 0.00000 98 2S -0.00223 -0.00433 -0.00892 -0.00023 -0.00005 99 11 H 1S 0.03107 0.05251 0.00721 0.00554 0.00440 100 2S -0.00202 0.05011 0.00595 0.00378 0.00447 101 12 H 1S -0.00394 -0.00009 -0.00091 -0.00267 0.00000 102 2S -0.01577 -0.00031 -0.00550 -0.00904 -0.00003 103 13 H 1S 0.03303 0.02639 0.00743 0.02971 0.00061 104 2S 0.01198 0.02817 0.00704 0.02948 0.00054 105 14 H 1S -0.00207 -0.00059 -0.00186 -0.00082 0.00000 106 2S -0.00710 -0.00260 -0.00705 -0.00177 0.00013 107 15 C 1S 0.00001 0.00002 0.00000 0.00003 0.00000 108 2S -0.00022 -0.00023 0.00000 -0.00061 0.00000 109 2PX -0.00016 -0.00014 0.00001 -0.00031 0.00000 110 2PY 0.00000 -0.00001 0.00008 0.00001 0.00000 111 2PZ -0.00018 0.00026 0.00002 -0.00124 0.00000 112 3S 0.00093 -0.00059 0.00000 0.00071 0.00000 113 3PX -0.00096 -0.00009 0.00002 -0.00303 -0.00002 114 3PY -0.00009 -0.00003 0.00020 -0.00012 0.00000 115 3PZ 0.00053 -0.00035 0.00004 -0.00107 -0.00009 116 4XX 0.00005 0.00004 0.00000 -0.00019 0.00000 117 4YY -0.00003 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00003 -0.00003 0.00000 0.00027 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00003 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00010 0.00002 0.00003 -0.00006 0.00000 124 2PX -0.00026 0.00006 -0.00009 -0.00035 0.00000 125 2PY -0.00009 -0.00003 0.00001 -0.00002 0.00000 126 2PZ -0.00039 0.00010 -0.00020 -0.00037 0.00000 127 3S -0.00268 0.00037 -0.00023 -0.00263 0.00001 128 3PX -0.00137 0.00004 -0.00058 -0.00078 0.00001 129 3PY -0.00050 -0.00040 0.00001 -0.00031 0.00000 130 3PZ -0.00322 0.00075 -0.00050 -0.00238 0.00003 131 4XX 0.00000 0.00000 -0.00001 0.00001 0.00000 132 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 133 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 -0.00007 0.00001 0.00000 0.00000 139 2PX 0.00000 -0.00005 -0.00001 -0.00001 0.00000 140 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 141 2PZ -0.00005 -0.00011 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00044 0.00003 0.00000 0.00000 143 3PX 0.00038 0.00056 0.00013 0.00013 0.00001 144 3PY 0.00007 -0.00002 -0.00001 0.00004 0.00000 145 3PZ -0.00021 -0.00077 0.00011 -0.00008 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00017 -0.00001 0.00010 0.00002 0.00000 154 19 H 1S -0.00010 -0.00009 0.00000 0.00000 0.00000 155 2S -0.00053 0.00120 -0.00019 0.00001 0.00001 156 20 H 1S -0.00001 -0.00003 0.00001 0.00007 0.00000 157 2S 0.00009 -0.00016 0.00004 0.00123 0.00000 158 21 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 159 2S -0.00019 -0.00016 -0.00002 -0.00001 0.00000 160 2PX -0.00012 -0.00028 -0.00007 0.00048 0.00000 161 2PY 0.00003 0.00007 -0.00003 -0.00003 0.00000 162 2PZ -0.00012 -0.00055 -0.00009 0.00040 0.00000 163 3S -0.00145 -0.00144 -0.00010 -0.00026 0.00000 164 3PX -0.00079 -0.00143 -0.00039 0.00261 0.00002 165 3PY 0.00020 0.00026 -0.00020 -0.00021 0.00000 166 3PZ -0.00082 -0.00271 -0.00043 0.00166 0.00001 167 4XX -0.00001 -0.00003 -0.00001 0.00002 0.00000 168 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 169 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 171 4XZ 0.00001 0.00003 0.00000 0.00001 0.00000 172 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00000 0.00001 0.00001 0.00000 175 2PX 0.00003 -0.00001 -0.00002 0.00001 0.00000 176 2PY 0.00000 -0.00003 0.00000 0.00002 0.00000 177 2PZ 0.00001 0.00003 -0.00001 0.00000 0.00000 178 3S 0.00017 -0.00008 0.00004 0.00024 0.00000 179 3PX 0.00049 -0.00011 -0.00014 0.00021 0.00000 180 3PY 0.00000 -0.00032 -0.00004 0.00018 0.00000 181 3PZ 0.00020 0.00024 -0.00007 0.00000 0.00000 182 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00001 0.00001 0.00004 0.00000 71 72 73 74 75 71 4YY 0.00124 72 4ZZ -0.00011 0.00106 73 4XY 0.00000 0.00000 0.00092 74 4XZ 0.00000 0.00000 0.00000 0.00128 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 76 6 C 1S 0.00000 -0.00008 0.00000 -0.00002 -0.00005 77 2S -0.00018 0.00167 0.00007 0.00040 0.00085 78 2PX -0.00003 0.00056 0.00004 0.00051 0.00021 79 2PY -0.00006 0.00111 0.00000 0.00020 0.00006 80 2PZ -0.00035 0.00031 0.00020 0.00056 0.00129 81 3S -0.00039 0.00251 0.00004 0.00013 0.00034 82 3PX -0.00013 0.00058 0.00006 0.00050 0.00004 83 3PY -0.00036 0.00057 0.00002 0.00000 0.00025 84 3PZ -0.00016 -0.00041 0.00003 0.00014 0.00018 85 4XX -0.00001 -0.00004 0.00000 0.00000 -0.00002 86 4YY 0.00002 -0.00006 0.00000 -0.00001 0.00000 87 4ZZ -0.00009 0.00007 0.00001 -0.00007 -0.00007 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ -0.00001 -0.00002 0.00002 -0.00006 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 98 2S -0.00016 0.00021 0.00030 -0.00001 0.00002 99 11 H 1S -0.00080 -0.00088 0.00172 0.00104 0.00019 100 2S -0.00113 -0.00223 0.00039 0.00030 0.00003 101 12 H 1S 0.00005 -0.00001 0.00000 0.00000 0.00005 102 2S 0.00069 -0.00039 0.00000 -0.00001 0.00010 103 13 H 1S -0.00083 0.00094 0.00085 0.00326 0.00096 104 2S -0.00148 0.00167 0.00021 0.00078 0.00021 105 14 H 1S 0.00003 0.00000 0.00003 -0.00001 0.00004 106 2S -0.00005 0.00004 0.00017 -0.00003 0.00016 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 0.00001 0.00000 0.00002 0.00000 112 3S -0.00003 0.00008 0.00000 0.00002 0.00000 113 3PX -0.00004 0.00019 0.00000 0.00007 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 115 3PZ -0.00008 0.00027 0.00000 0.00018 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00001 0.00000 0.00001 0.00001 128 3PX -0.00001 0.00000 0.00000 0.00000 -0.00001 129 3PY 0.00001 -0.00001 0.00000 0.00001 0.00000 130 3PZ -0.00001 0.00000 0.00000 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00001 0.00000 164 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05539 77 2S -0.01307 0.32425 78 2PX 0.00000 0.00000 0.36208 79 2PY 0.00000 0.00000 0.00000 0.40928 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38249 81 3S -0.03818 0.23930 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10854 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07770 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09774 85 4XX -0.00091 -0.00868 0.00000 0.00000 0.00000 86 4YY -0.00143 0.00093 0.00000 0.00000 0.00000 87 4ZZ -0.00110 -0.00513 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 -0.00019 -0.00036 0.00000 -0.00035 92 2S 0.00026 -0.00339 -0.00590 0.00001 -0.00530 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 0.00023 0.00018 0.00012 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00006 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00011 0.00015 0.00007 99 11 H 1S 0.00000 -0.00013 -0.00024 0.00000 -0.00029 100 2S 0.00019 -0.00269 -0.00596 -0.00013 -0.00244 101 12 H 1S -0.00195 0.03087 0.00199 0.09591 0.00072 102 2S -0.00123 0.01240 0.00047 0.06348 0.00050 103 13 H 1S 0.00000 -0.00020 0.00001 -0.00001 -0.00043 104 2S 0.00020 -0.00357 -0.00015 -0.00012 -0.00646 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00001 0.00012 0.00023 107 15 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 108 2S 0.00000 -0.00022 0.00045 0.00006 0.00014 109 2PX 0.00000 0.00019 0.00410 0.00073 0.00179 110 2PY 0.00000 -0.00004 0.00045 -0.00002 0.00011 111 2PZ 0.00000 0.00025 0.00286 0.00032 0.00071 112 3S 0.00026 -0.00044 0.00421 0.00166 -0.00084 113 3PX 0.00004 -0.00086 0.00891 0.00223 0.00761 114 3PY 0.00000 -0.00060 0.00144 0.00048 0.00107 115 3PZ 0.00006 0.00096 0.01020 0.00112 0.00028 116 4XX 0.00000 0.00008 0.00019 0.00005 0.00018 117 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 118 4ZZ 0.00000 -0.00001 -0.00004 0.00000 -0.00003 119 4XY 0.00000 0.00002 0.00005 0.00000 0.00003 120 4XZ 0.00000 0.00006 0.00019 0.00003 0.00003 121 4YZ 0.00000 0.00002 0.00003 0.00000 0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 124 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00001 126 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 127 3S 0.00000 -0.00040 -0.00020 -0.00091 0.00021 128 3PX 0.00002 -0.00049 -0.00020 -0.00027 -0.00038 129 3PY -0.00001 -0.00012 -0.00030 -0.00069 0.00026 130 3PZ 0.00000 -0.00036 -0.00039 -0.00021 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00004 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00004 0.00005 0.00006 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 156 20 H 1S 0.00000 -0.00005 -0.00009 0.00000 -0.00012 157 2S 0.00007 -0.00110 -0.00183 0.00002 -0.00254 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 -0.00007 -0.00036 0.00000 0.00002 164 3PX 0.00001 -0.00036 -0.00226 -0.00004 -0.00008 165 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 166 3PZ 0.00000 -0.00003 -0.00024 -0.00001 0.00012 167 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.32241 82 3PX 0.00000 0.11515 83 3PY 0.00000 0.00000 0.06047 84 3PZ 0.00000 0.00000 0.00000 0.09832 85 4XX -0.00704 0.00000 0.00000 0.00000 0.00146 86 4YY 0.00244 0.00000 0.00000 0.00000 -0.00016 87 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00002 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 -0.00418 -0.00265 -0.00010 -0.00110 0.00003 92 2S -0.01533 -0.01113 -0.00023 -0.00439 0.00020 93 8 H 1S 0.00011 0.00013 0.00005 0.00008 0.00000 94 2S 0.00174 0.00166 0.00106 0.00078 0.00000 95 9 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 96 2S 0.00020 0.00005 -0.00011 0.00001 0.00000 97 10 H 1S 0.00003 0.00005 -0.00005 0.00003 0.00000 98 2S 0.00051 0.00091 -0.00014 0.00000 0.00000 99 11 H 1S -0.00205 -0.00186 0.00011 0.00005 0.00003 100 2S -0.01204 -0.01215 -0.00025 0.00530 0.00053 101 12 H 1S 0.04336 0.00041 0.04371 0.00037 -0.00104 102 2S 0.02277 -0.00096 0.04290 0.00002 -0.00178 103 13 H 1S -0.00123 -0.00006 0.00017 -0.00549 0.00000 104 2S -0.00414 -0.00073 0.00036 -0.01724 -0.00002 105 14 H 1S -0.00002 0.00000 -0.00013 0.00024 0.00000 106 2S -0.00007 0.00004 -0.00032 0.00190 0.00001 107 15 C 1S 0.00007 0.00007 -0.00004 -0.00012 0.00000 108 2S 0.00035 -0.00045 0.00082 0.00142 0.00007 109 2PX 0.00123 0.00901 0.00163 0.00728 0.00014 110 2PY 0.00003 0.00101 -0.00014 0.00103 0.00006 111 2PZ 0.00305 0.00850 0.00147 0.00053 0.00010 112 3S 0.00289 0.00394 0.00267 0.00242 0.00053 113 3PX 0.00414 0.00967 0.00332 0.01447 0.00058 114 3PY 0.00013 0.00210 -0.00028 0.00219 0.00019 115 3PZ 0.00489 0.01513 0.00191 -0.00263 0.00044 116 4XX 0.00098 0.00079 0.00036 0.00083 -0.00001 117 4YY -0.00024 -0.00021 -0.00006 -0.00018 0.00000 118 4ZZ -0.00039 -0.00022 -0.00018 -0.00020 0.00000 119 4XY 0.00001 0.00007 0.00006 0.00006 -0.00001 120 4XZ 0.00013 0.00027 0.00005 0.00002 -0.00001 121 4YZ 0.00002 0.00012 0.00001 0.00000 -0.00001 122 16 C 1S 0.00000 0.00001 -0.00001 0.00001 0.00000 123 2S -0.00014 -0.00023 -0.00008 -0.00015 0.00000 124 2PX 0.00019 -0.00038 0.00076 -0.00006 0.00000 125 2PY -0.00020 -0.00073 -0.00006 -0.00054 0.00000 126 2PZ -0.00005 -0.00050 0.00028 0.00000 0.00000 127 3S -0.00050 -0.00097 -0.00001 0.00042 0.00006 128 3PX -0.00053 -0.00112 0.00119 -0.00113 0.00010 129 3PY -0.00125 -0.00018 -0.00085 -0.00026 -0.00010 130 3PZ 0.00024 -0.00219 0.00119 -0.00010 0.00011 131 4XX -0.00001 -0.00003 0.00001 -0.00001 0.00000 132 4YY 0.00003 0.00001 0.00002 0.00001 0.00000 133 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 134 4XY 0.00001 0.00008 0.00004 0.00006 0.00000 135 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 136 4YZ 0.00002 0.00008 0.00003 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00004 -0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00011 0.00019 0.00002 -0.00002 0.00000 143 3PX -0.00002 -0.00018 -0.00013 -0.00003 0.00000 144 3PY -0.00005 0.00006 0.00000 -0.00001 0.00000 145 3PZ 0.00003 0.00005 0.00002 0.00016 0.00000 146 4XX -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 153 2S 0.00026 0.00059 0.00004 0.00065 0.00000 154 19 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 155 2S 0.00050 0.00026 0.00032 -0.00023 0.00000 156 20 H 1S -0.00131 -0.00214 0.00004 -0.00123 0.00001 157 2S -0.00751 -0.00688 0.00017 -0.00699 0.00007 158 21 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 159 2S 0.00011 0.00014 0.00003 -0.00004 0.00000 160 2PX -0.00084 -0.00150 -0.00011 -0.00019 0.00000 161 2PY -0.00004 0.00006 0.00001 -0.00001 0.00000 162 2PZ -0.00015 -0.00012 -0.00002 0.00025 0.00000 163 3S -0.00028 0.00054 0.00010 -0.00022 -0.00001 164 3PX -0.00632 -0.00804 -0.00061 -0.00102 0.00011 165 3PY -0.00022 0.00025 0.00006 -0.00003 0.00000 166 3PZ -0.00099 -0.00082 -0.00010 0.00213 0.00001 167 4XX -0.00001 0.00022 0.00000 0.00002 0.00000 168 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 169 4ZZ 0.00001 -0.00009 0.00000 0.00000 0.00000 170 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 171 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 175 2PX -0.00001 0.00001 -0.00003 0.00000 0.00000 176 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00013 -0.00002 -0.00017 -0.00002 0.00000 179 3PX -0.00011 0.00022 -0.00036 0.00000 0.00000 180 3PY -0.00016 0.00020 -0.00007 0.00000 0.00000 181 3PZ 0.00000 0.00000 -0.00003 0.00002 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 -0.00005 -0.00003 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00025 0.00145 88 4XY 0.00000 0.00000 0.00050 89 4XZ 0.00000 0.00000 0.00000 0.00080 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 91 7 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 92 2S -0.00033 0.00061 -0.00002 0.00007 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 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 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 100 2S -0.00014 -0.00022 -0.00001 0.00032 -0.00002 101 12 H 1S 0.00734 -0.00119 0.00026 0.00001 0.00009 102 2S 0.00672 -0.00309 0.00006 0.00000 0.00001 103 13 H 1S 0.00000 0.00013 0.00000 0.00002 0.00000 104 2S -0.00013 0.00070 0.00000 0.00009 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00001 0.00007 0.00001 109 2PX -0.00003 0.00002 0.00007 0.00022 0.00003 110 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 111 2PZ 0.00000 -0.00001 0.00004 0.00004 0.00001 112 3S -0.00030 0.00002 0.00006 0.00020 0.00000 113 3PX -0.00029 0.00012 0.00007 0.00030 0.00007 114 3PY 0.00001 -0.00006 0.00001 0.00010 0.00000 115 3PZ -0.00011 -0.00003 0.00009 0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 -0.00005 0.00000 0.00001 0.00001 128 3PX -0.00002 -0.00005 0.00002 0.00002 0.00000 129 3PY 0.00006 0.00001 0.00000 -0.00001 0.00001 130 3PZ -0.00001 -0.00003 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00005 0.00007 0.00000 0.00003 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21682 92 2S 0.11750 0.17042 93 8 H 1S -0.00001 -0.00094 0.21682 94 2S -0.00094 -0.00557 0.11750 0.17042 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.21712 96 2S 0.00000 -0.00013 -0.00097 -0.00558 0.11481 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00019 -0.00045 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00097 -0.00558 0.00000 -0.00013 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 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 -0.00004 -0.00019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 112 3S 0.00002 0.00054 0.00000 -0.00008 0.00003 113 3PX 0.00003 0.00074 0.00001 0.00013 -0.00001 114 3PY -0.00001 -0.00001 0.00000 -0.00007 0.00006 115 3PZ -0.00003 -0.00030 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 124 2PX 0.00000 0.00000 0.00000 0.00020 -0.00003 125 2PY 0.00000 -0.00001 0.00000 0.00001 -0.00003 126 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 3S 0.00000 -0.00008 0.00002 0.00054 -0.00101 128 3PX 0.00001 0.00013 0.00003 0.00074 -0.00090 129 3PY 0.00000 -0.00007 -0.00001 -0.00001 0.00043 130 3PZ 0.00000 0.00003 -0.00003 -0.00030 -0.00029 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 153 2S 0.00000 0.00000 0.00005 0.00049 -0.00032 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00005 0.00049 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 164 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 179 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00003 180 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.16356 97 10 H 1S -0.00029 0.21431 98 2S 0.00004 0.11233 0.16970 99 11 H 1S 0.00000 -0.00004 -0.00191 0.21431 100 2S -0.00017 -0.00191 -0.01016 0.11234 0.16973 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00045 102 2S 0.00000 0.00000 -0.00017 -0.00029 0.00004 103 13 H 1S 0.00000 0.00000 0.00043 -0.00048 -0.00801 104 2S -0.00012 0.00040 0.00383 -0.00779 -0.02449 105 14 H 1S -0.00016 -0.00048 -0.00801 0.00000 0.00043 106 2S -0.00046 -0.00779 -0.02450 0.00040 0.00383 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2S 0.00002 0.00000 0.00003 0.00000 -0.00016 109 2PX 0.00001 0.00000 0.00000 0.00000 -0.00008 110 2PY 0.00007 0.00000 0.00004 0.00000 -0.00003 111 2PZ 0.00001 0.00000 0.00003 -0.00001 -0.00157 112 3S 0.00069 0.00002 0.00058 -0.00014 -0.00181 113 3PX 0.00007 0.00001 0.00010 -0.00012 -0.00059 114 3PY 0.00084 -0.00004 0.00011 -0.00005 -0.00015 115 3PZ 0.00009 0.00006 0.00047 -0.00093 -0.00687 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00009 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 -0.00001 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00001 0.00000 0.00000 123 2S -0.00029 0.00000 -0.00016 0.00000 0.00003 124 2PX -0.00105 0.00000 -0.00008 0.00000 0.00000 125 2PY -0.00093 0.00000 -0.00003 0.00000 0.00004 126 2PZ -0.00033 -0.00001 -0.00157 0.00000 0.00003 127 3S -0.00559 -0.00014 -0.00181 0.00002 0.00058 128 3PX -0.00370 -0.00012 -0.00059 0.00001 0.00010 129 3PY 0.00128 -0.00005 -0.00015 -0.00004 0.00010 130 3PZ -0.00189 -0.00093 -0.00687 0.00006 0.00047 131 4XX -0.00005 0.00000 -0.00007 0.00000 0.00000 132 4YY 0.00010 0.00000 0.00003 0.00000 0.00000 133 4ZZ -0.00003 0.00000 0.00009 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 0.00002 0.00000 0.00000 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 138 2S 0.00000 0.00000 -0.00021 0.00000 -0.00021 139 2PX 0.00000 0.00000 -0.00025 0.00000 -0.00025 140 2PY 0.00000 0.00000 -0.00010 0.00000 -0.00010 141 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00004 142 3S -0.00002 -0.00016 -0.00117 -0.00016 -0.00118 143 3PX -0.00003 0.00023 0.00050 0.00023 0.00051 144 3PY -0.00003 0.00009 0.00049 0.00009 0.00049 145 3PZ -0.00001 -0.00031 0.00006 -0.00031 0.00006 146 4XX 0.00000 0.00000 0.00005 0.00000 0.00005 147 4YY 0.00000 0.00000 0.00002 0.00000 0.00002 148 4ZZ 0.00000 0.00000 -0.00005 0.00000 -0.00005 149 4XY 0.00000 0.00000 0.00002 0.00000 0.00002 150 4XZ 0.00000 0.00000 0.00002 0.00000 0.00002 151 4YZ 0.00000 0.00000 0.00003 0.00000 0.00003 152 18 H 1S -0.00034 0.00000 0.00004 0.00000 0.00000 153 2S -0.00070 0.00002 0.00063 0.00000 -0.00007 154 19 H 1S 0.00000 -0.00001 -0.00041 -0.00001 -0.00041 155 2S 0.00001 0.00041 -0.00163 0.00041 -0.00163 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 157 2S -0.00005 0.00000 -0.00007 0.00002 0.00063 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 159 2S 0.00000 0.00000 0.00001 0.00000 0.00017 160 2PX 0.00000 0.00000 -0.00001 0.00000 0.00067 161 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 162 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00178 163 3S 0.00000 0.00000 0.00013 -0.00017 0.00164 164 3PX -0.00001 0.00000 -0.00016 0.00003 0.00389 165 3PY -0.00001 0.00000 0.00016 0.00000 -0.00001 166 3PZ 0.00000 0.00000 -0.00016 -0.00011 0.00854 167 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 168 4YY 0.00000 0.00000 0.00000 0.00000 -0.00011 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 174 2S 0.00007 0.00000 0.00017 0.00000 0.00001 175 2PX 0.00002 0.00000 0.00067 0.00000 -0.00001 176 2PY 0.00006 0.00000 0.00000 0.00000 0.00001 177 2PZ 0.00000 0.00000 0.00178 0.00000 -0.00002 178 3S 0.00071 -0.00017 0.00164 0.00000 0.00013 179 3PX 0.00028 0.00003 0.00389 0.00000 -0.00016 180 3PY 0.00031 0.00000 -0.00001 0.00000 0.00016 181 3PZ 0.00003 -0.00011 0.00854 0.00000 -0.00016 182 4XX -0.00003 0.00000 -0.00003 0.00000 0.00000 183 4YY -0.00001 0.00000 -0.00011 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 189 2S 0.00000 0.00001 0.00030 0.00001 0.00030 101 102 103 104 105 101 12 H 1S 0.21712 102 2S 0.11481 0.16355 103 13 H 1S 0.00000 -0.00016 0.21401 104 2S -0.00019 -0.00046 0.11460 0.16112 105 14 H 1S 0.00000 0.00000 -0.00006 -0.00211 0.21401 106 2S 0.00000 -0.00012 -0.00211 -0.00891 0.11460 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00029 0.00000 0.00001 0.00000 109 2PX -0.00003 -0.00105 0.00000 0.00006 0.00000 110 2PY -0.00003 -0.00093 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00034 0.00000 0.00011 0.00000 112 3S -0.00101 -0.00560 0.00000 0.00009 0.00000 113 3PX -0.00090 -0.00369 0.00005 0.00112 0.00000 114 3PY 0.00043 0.00129 0.00000 0.00010 0.00000 115 3PZ -0.00029 -0.00190 0.00004 0.00108 0.00000 116 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00010 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 127 3S 0.00003 0.00069 0.00000 0.00015 0.00000 128 3PX -0.00001 0.00007 0.00000 0.00000 0.00005 129 3PY 0.00006 0.00084 0.00000 0.00004 0.00000 130 3PZ 0.00000 0.00009 0.00000 0.00017 0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00002 0.00000 143 3PX 0.00000 -0.00003 0.00000 -0.00004 0.00000 144 3PY 0.00000 -0.00003 0.00000 -0.00001 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00005 0.00000 0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00004 0.00000 156 20 H 1S -0.00001 -0.00034 0.00000 0.00000 0.00000 157 2S -0.00032 -0.00070 0.00000 -0.00010 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00007 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00071 0.00000 0.00006 0.00000 164 3PX -0.00003 0.00028 0.00000 0.00002 0.00000 165 3PY -0.00001 0.00031 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00003 0.00000 0.00001 0.00000 167 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 168 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 179 3PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 180 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.16113 107 15 C 1S 0.00000 2.05308 108 2S 0.00000 -0.01377 0.33270 109 2PX 0.00001 0.00000 0.00000 0.34242 110 2PY 0.00000 0.00000 0.00000 0.00000 0.42497 111 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00015 -0.03365 0.22867 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.09261 0.00000 114 3PY 0.00004 0.00000 0.00000 0.00000 0.06603 115 3PZ 0.00017 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00093 -0.00907 0.00000 0.00000 117 4YY 0.00000 -0.00141 0.00066 0.00000 0.00000 118 4ZZ 0.00000 -0.00117 -0.00410 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00063 0.00000 -0.00272 123 2S 0.00001 -0.00063 0.01386 0.00000 0.04191 124 2PX 0.00006 0.00000 0.00000 0.01372 0.00000 125 2PY 0.00000 -0.00272 0.04191 0.00000 0.09851 126 2PZ 0.00011 0.00000 0.00000 0.00000 -0.00001 127 3S 0.00009 0.00026 0.01029 0.00000 0.03375 128 3PX 0.00112 0.00000 0.00000 0.01740 0.00000 129 3PY 0.00010 0.00028 0.00861 0.00000 0.01848 130 3PZ 0.00108 0.00000 0.00000 0.00000 -0.00001 131 4XX 0.00000 0.00000 -0.00062 0.00000 -0.00158 132 4YY 0.00000 -0.00026 0.00347 0.00000 0.00307 133 4ZZ 0.00000 0.00000 -0.00060 0.00000 -0.00128 134 4XY 0.00000 0.00000 0.00000 0.00188 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 -0.00011 -0.00026 -0.00014 139 2PX 0.00000 0.00000 -0.00032 -0.00038 -0.00014 140 2PY 0.00000 0.00000 -0.00002 -0.00028 0.00000 141 2PZ 0.00000 0.00000 -0.00018 -0.00047 -0.00011 142 3S 0.00002 0.00008 -0.00081 -0.00228 -0.00125 143 3PX -0.00004 0.00017 -0.00200 -0.00088 -0.00098 144 3PY -0.00001 0.00001 -0.00022 -0.00166 -0.00001 145 3PZ 0.00000 0.00010 -0.00134 -0.00247 -0.00070 146 4XX 0.00000 0.00000 0.00003 0.00009 -0.00001 147 4YY 0.00000 0.00000 -0.00001 -0.00005 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00006 -0.00001 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 152 18 H 1S 0.00000 0.00000 -0.00015 0.00000 -0.00039 153 2S -0.00010 0.00021 -0.00327 -0.00019 -0.00528 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00004 0.00000 0.00010 0.00012 0.00000 156 20 H 1S 0.00000 -0.00241 0.03865 0.00589 0.04495 157 2S 0.00001 -0.00196 0.02213 0.00208 0.02492 158 21 O 1S 0.00000 0.00000 -0.00005 -0.00042 -0.00005 159 2S 0.00000 -0.00002 0.00084 0.00767 0.00142 160 2PX 0.00000 -0.00020 0.01074 0.01588 0.00596 161 2PY 0.00000 -0.00004 0.00219 0.00588 -0.00059 162 2PZ 0.00000 -0.00009 0.00441 0.01807 0.00282 163 3S -0.00001 0.00082 -0.00807 0.01396 -0.00376 164 3PX -0.00002 -0.00191 0.02093 0.01159 0.00723 165 3PY 0.00000 -0.00069 0.00640 0.00952 -0.00352 166 3PZ -0.00001 -0.00088 0.00729 0.02020 0.00355 167 4XX 0.00000 -0.00008 0.00110 -0.00095 0.00092 168 4YY 0.00000 -0.00001 0.00015 0.00052 0.00000 169 4ZZ 0.00000 -0.00002 0.00016 0.00037 0.00044 170 4XY 0.00000 -0.00007 0.00080 0.00082 0.00016 171 4XZ 0.00000 -0.00013 0.00129 0.00069 0.00037 172 4YZ 0.00000 -0.00003 0.00036 0.00119 0.00014 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00005 175 2PX 0.00000 0.00000 -0.00004 0.00007 -0.00011 176 2PY 0.00000 0.00000 -0.00014 -0.00008 -0.00028 177 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00011 178 3S 0.00006 -0.00001 -0.00022 -0.00039 0.00116 179 3PX 0.00002 0.00004 -0.00092 0.00062 -0.00116 180 3PY 0.00000 0.00011 -0.00316 -0.00106 -0.00316 181 3PZ 0.00001 0.00000 0.00003 -0.00088 -0.00165 182 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00004 183 4YY 0.00000 0.00000 -0.00002 -0.00001 -0.00004 184 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 185 4XY 0.00000 0.00000 0.00002 0.00002 0.00009 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00000 0.00001 0.00001 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00014 0.00067 0.00002 111 112 113 114 115 111 2PZ 0.38140 112 3S 0.00000 0.32946 113 3PX 0.00000 0.00000 0.10157 114 3PY 0.00000 0.00000 0.00000 0.05233 115 3PZ 0.09840 0.00000 0.00000 0.00000 0.10255 116 4XX 0.00000 -0.00730 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00120 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00279 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00026 0.00000 0.00027 0.00000 123 2S 0.00000 0.01029 0.00000 0.00862 0.00000 124 2PX 0.00000 0.00000 0.01740 0.00000 0.00000 125 2PY 0.00001 0.03373 0.00000 0.01848 0.00001 126 2PZ 0.01086 0.00001 0.00000 0.00000 0.01781 127 3S -0.00001 -0.01361 0.00000 -0.01170 -0.00001 128 3PX 0.00000 0.00000 0.01747 0.00000 0.00000 129 3PY 0.00000 -0.01174 0.00000 0.00241 0.00001 130 3PZ 0.01782 0.00001 0.00000 -0.00001 0.02684 131 4XX 0.00000 -0.00118 0.00000 -0.00137 0.00000 132 4YY 0.00000 0.00357 0.00000 0.00124 0.00000 133 4ZZ 0.00000 -0.00192 0.00000 -0.00095 0.00000 134 4XY 0.00000 0.00000 0.00103 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00225 0.00000 0.00000 0.00000 0.00116 137 17 C 1S 0.00000 0.00005 0.00012 0.00006 0.00001 138 2S -0.00006 -0.00062 -0.00157 -0.00088 0.00041 139 2PX -0.00033 -0.00244 -0.00133 -0.00011 -0.00089 140 2PY -0.00023 0.00043 -0.00159 -0.00074 -0.00103 141 2PZ -0.00004 -0.00161 -0.00243 0.00000 0.00011 142 3S -0.00051 0.00099 -0.00339 -0.00237 0.00193 143 3PX -0.00164 -0.00502 -0.00070 -0.00034 -0.00170 144 3PY -0.00137 0.00085 -0.00156 -0.00064 -0.00107 145 3PZ 0.00016 -0.00083 -0.00408 -0.00091 0.00023 146 4XX 0.00007 -0.00006 0.00027 0.00004 0.00013 147 4YY -0.00003 -0.00017 -0.00046 0.00005 -0.00025 148 4ZZ 0.00002 0.00023 0.00033 -0.00010 0.00015 149 4XY 0.00002 0.00002 -0.00010 -0.00004 -0.00005 150 4XZ 0.00003 -0.00008 0.00004 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00002 -0.00004 -0.00002 152 18 H 1S -0.00002 -0.00361 0.00010 -0.00422 -0.00025 153 2S -0.00050 -0.01447 0.00014 -0.00810 -0.00032 154 19 H 1S 0.00000 0.00018 0.00017 -0.00008 0.00017 155 2S 0.00042 0.00203 0.00046 -0.00046 0.00216 156 20 H 1S 0.04985 0.05419 0.00196 0.01353 0.02313 157 2S 0.02997 0.03686 -0.00090 0.00988 0.02396 158 21 O 1S -0.00025 0.00140 0.00015 -0.00027 0.00046 159 2S 0.00479 -0.02076 -0.00320 0.00297 -0.00553 160 2PX 0.01761 0.00352 0.00072 0.00077 0.00342 161 2PY 0.00302 0.00283 -0.00020 0.00426 0.00014 162 2PZ 0.00262 0.00489 0.00827 0.00120 -0.00134 163 3S 0.00647 -0.07408 -0.00233 0.00192 -0.01532 164 3PX 0.01852 0.00039 -0.00159 0.00003 0.00086 165 3PY 0.00509 0.00739 -0.00023 0.01113 0.00033 166 3PZ -0.00177 0.01055 0.01080 0.00224 -0.00696 167 4XX 0.00145 0.00210 -0.00121 0.00054 0.00143 168 4YY 0.00034 0.00074 -0.00008 -0.00021 0.00025 169 4ZZ -0.00042 0.00085 0.00115 0.00016 -0.00054 170 4XY 0.00106 0.00020 0.00001 0.00018 0.00008 171 4XZ -0.00007 0.00037 0.00001 0.00003 0.00007 172 4YZ 0.00007 0.00012 0.00022 0.00010 0.00000 173 22 O 1S 0.00000 -0.00011 0.00000 -0.00015 0.00000 174 2S -0.00002 0.00179 -0.00003 0.00174 0.00024 175 2PX -0.00005 -0.00091 0.00022 0.00022 -0.00027 176 2PY -0.00004 -0.00384 0.00076 -0.00369 0.00081 177 2PZ 0.00002 0.00026 -0.00065 -0.00123 -0.00030 178 3S -0.00121 0.00994 0.00081 0.01251 -0.00263 179 3PX -0.00104 -0.00454 -0.00090 0.00155 -0.00161 180 3PY -0.00071 -0.01573 0.00238 -0.00902 0.00202 181 3PZ -0.00016 0.00163 -0.00236 -0.00410 -0.00234 182 4XX 0.00002 0.00006 -0.00008 -0.00029 0.00017 183 4YY 0.00001 -0.00052 0.00001 -0.00050 0.00017 184 4ZZ 0.00000 -0.00009 0.00001 -0.00017 -0.00001 185 4XY 0.00000 -0.00003 0.00001 0.00008 0.00000 186 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 187 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 188 23 H 1S 0.00000 0.00005 0.00024 0.00000 0.00002 189 2S 0.00000 -0.00050 0.00265 0.00036 -0.00054 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00031 0.00121 118 4ZZ -0.00014 -0.00008 0.00151 119 4XY 0.00000 0.00000 0.00000 0.00141 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 123 2S -0.00062 0.00347 -0.00060 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00188 0.00000 125 2PY -0.00158 0.00307 -0.00128 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00118 0.00356 -0.00192 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00103 0.00000 129 3PY -0.00137 0.00124 -0.00095 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00003 -0.00004 0.00000 0.00000 0.00000 132 4YY -0.00004 -0.00001 -0.00004 0.00000 0.00000 133 4ZZ 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00001 0.00001 0.00002 0.00000 139 2PX 0.00005 -0.00002 0.00004 0.00004 0.00005 140 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 141 2PZ 0.00003 -0.00001 0.00002 0.00003 0.00003 142 3S -0.00005 -0.00008 0.00012 0.00006 -0.00005 143 3PX 0.00001 -0.00015 0.00037 0.00007 0.00006 144 3PY -0.00013 0.00003 0.00005 -0.00007 -0.00006 145 3PZ 0.00042 -0.00010 -0.00009 0.00003 -0.00002 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00025 -0.00030 0.00023 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00003 156 20 H 1S -0.00151 0.00020 0.00152 0.00051 0.00025 157 2S -0.00284 0.00017 0.00252 0.00011 0.00004 158 21 O 1S -0.00005 0.00000 0.00000 -0.00004 -0.00007 159 2S 0.00122 -0.00017 0.00011 0.00084 0.00144 160 2PX -0.00088 -0.00043 0.00147 0.00039 0.00277 161 2PY 0.00085 0.00014 0.00022 0.00020 0.00106 162 2PZ 0.00372 -0.00029 -0.00052 0.00114 0.00020 163 3S 0.00219 -0.00014 0.00021 0.00097 0.00105 164 3PX -0.00184 -0.00137 0.00375 0.00003 0.00095 165 3PY 0.00134 -0.00053 0.00047 0.00067 0.00076 166 3PZ 0.00622 -0.00097 -0.00188 0.00070 0.00000 167 4XX -0.00006 -0.00001 0.00006 0.00002 0.00003 168 4YY 0.00008 -0.00003 0.00002 0.00002 0.00008 169 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00002 170 4XY -0.00004 0.00001 0.00004 0.00000 0.00013 171 4XZ 0.00002 -0.00002 -0.00001 0.00003 0.00005 172 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 176 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 178 3S -0.00007 0.00012 0.00003 0.00002 -0.00002 179 3PX -0.00002 0.00009 0.00007 0.00007 0.00000 180 3PY -0.00008 0.00034 0.00001 0.00014 -0.00004 181 3PZ 0.00003 0.00005 -0.00003 0.00005 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00010 0.00001 0.00004 0.00000 0.00001 121 122 123 124 125 121 4YZ 0.00192 122 16 C 1S 0.00000 2.05308 123 2S 0.00000 -0.01377 0.33270 124 2PX 0.00000 0.00000 0.00000 0.34244 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42491 126 2PZ 0.00225 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.03365 0.22865 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.09264 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.06603 130 3PZ 0.00116 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00093 -0.00907 0.00000 0.00000 132 4YY 0.00000 -0.00141 0.00065 0.00000 0.00000 133 4ZZ 0.00000 -0.00117 -0.00410 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 -0.00020 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00011 -0.00026 -0.00014 139 2PX 0.00004 0.00000 -0.00032 -0.00038 -0.00014 140 2PY 0.00000 0.00000 -0.00002 -0.00028 0.00000 141 2PZ 0.00002 0.00000 -0.00018 -0.00047 -0.00011 142 3S 0.00007 0.00008 -0.00081 -0.00228 -0.00124 143 3PX 0.00007 0.00017 -0.00200 -0.00088 -0.00098 144 3PY -0.00005 0.00001 -0.00022 -0.00166 -0.00001 145 3PZ 0.00003 0.00010 -0.00134 -0.00248 -0.00070 146 4XX 0.00000 0.00000 0.00003 0.00009 -0.00001 147 4YY 0.00000 0.00000 -0.00001 -0.00005 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00006 -0.00001 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 152 18 H 1S 0.00003 -0.00241 0.03866 0.00591 0.04488 153 2S 0.00019 -0.00196 0.02213 0.00208 0.02488 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00010 0.00012 0.00000 156 20 H 1S 0.00407 0.00000 -0.00015 0.00000 -0.00039 157 2S 0.00070 0.00021 -0.00327 -0.00019 -0.00528 158 21 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 159 2S 0.00052 0.00000 -0.00002 -0.00003 -0.00005 160 2PX 0.00103 0.00000 -0.00004 0.00007 -0.00011 161 2PY 0.00012 0.00000 -0.00014 -0.00008 -0.00028 162 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00011 163 3S 0.00084 -0.00001 -0.00022 -0.00039 0.00117 164 3PX 0.00066 0.00004 -0.00092 0.00062 -0.00116 165 3PY 0.00039 0.00011 -0.00316 -0.00106 -0.00315 166 3PZ 0.00001 0.00000 0.00003 -0.00088 -0.00166 167 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 168 4YY 0.00001 0.00000 -0.00002 -0.00001 -0.00004 169 4ZZ -0.00001 0.00000 0.00000 0.00001 -0.00002 170 4XY -0.00003 0.00000 0.00002 0.00002 0.00009 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 172 4YZ 0.00000 0.00000 0.00001 0.00001 0.00005 173 22 O 1S 0.00000 0.00000 -0.00005 -0.00042 -0.00005 174 2S 0.00000 -0.00002 0.00084 0.00766 0.00143 175 2PX 0.00001 -0.00020 0.01074 0.01586 0.00598 176 2PY 0.00001 -0.00004 0.00220 0.00590 -0.00059 177 2PZ 0.00000 -0.00009 0.00440 0.01806 0.00283 178 3S 0.00000 0.00082 -0.00807 0.01396 -0.00376 179 3PX 0.00006 -0.00191 0.02092 0.01156 0.00725 180 3PY 0.00009 -0.00069 0.00641 0.00955 -0.00353 181 3PZ -0.00001 -0.00088 0.00728 0.02018 0.00356 182 4XX 0.00000 -0.00008 0.00110 -0.00095 0.00092 183 4YY 0.00000 -0.00001 0.00015 0.00052 0.00000 184 4ZZ 0.00000 -0.00002 0.00016 0.00037 0.00044 185 4XY 0.00000 -0.00007 0.00081 0.00082 0.00016 186 4XZ 0.00000 -0.00013 0.00128 0.00069 0.00037 187 4YZ 0.00000 -0.00003 0.00036 0.00119 0.00014 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00014 0.00067 0.00002 126 127 128 129 130 126 2PZ 0.38146 127 3S 0.00000 0.32937 128 3PX 0.00000 0.00000 0.10162 129 3PY 0.00000 0.00000 0.00000 0.05235 130 3PZ 0.09839 0.00000 0.00000 0.00000 0.10253 131 4XX 0.00000 -0.00729 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00119 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00279 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 0.00005 0.00012 0.00006 0.00001 138 2S -0.00006 -0.00062 -0.00157 -0.00088 0.00040 139 2PX -0.00034 -0.00244 -0.00133 -0.00011 -0.00089 140 2PY -0.00023 0.00043 -0.00159 -0.00074 -0.00102 141 2PZ -0.00004 -0.00161 -0.00243 0.00000 0.00011 142 3S -0.00052 0.00099 -0.00339 -0.00236 0.00193 143 3PX -0.00164 -0.00502 -0.00070 -0.00033 -0.00170 144 3PY -0.00137 0.00084 -0.00156 -0.00065 -0.00107 145 3PZ 0.00016 -0.00083 -0.00408 -0.00091 0.00023 146 4XX 0.00007 -0.00006 0.00027 0.00004 0.00013 147 4YY -0.00003 -0.00017 -0.00046 0.00005 -0.00025 148 4ZZ 0.00002 0.00023 0.00033 -0.00010 0.00015 149 4XY 0.00002 0.00002 -0.00010 -0.00004 -0.00005 150 4XZ 0.00003 -0.00008 0.00004 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00002 -0.00004 -0.00002 152 18 H 1S 0.04991 0.05419 0.00196 0.01350 0.02315 153 2S 0.03000 0.03686 -0.00090 0.00986 0.02399 154 19 H 1S 0.00000 0.00018 0.00017 -0.00007 0.00017 155 2S 0.00043 0.00203 0.00046 -0.00046 0.00217 156 20 H 1S -0.00002 -0.00361 0.00010 -0.00422 -0.00024 157 2S -0.00050 -0.01447 0.00014 -0.00811 -0.00032 158 21 O 1S 0.00000 -0.00011 0.00000 -0.00015 0.00000 159 2S -0.00002 0.00179 -0.00003 0.00174 0.00025 160 2PX -0.00005 -0.00092 0.00022 0.00021 -0.00027 161 2PY -0.00004 -0.00384 0.00076 -0.00369 0.00081 162 2PZ 0.00002 0.00026 -0.00065 -0.00124 -0.00030 163 3S -0.00121 0.00995 0.00081 0.01251 -0.00263 164 3PX -0.00104 -0.00454 -0.00090 0.00155 -0.00161 165 3PY -0.00071 -0.01573 0.00239 -0.00901 0.00201 166 3PZ -0.00016 0.00162 -0.00236 -0.00411 -0.00234 167 4XX 0.00002 0.00006 -0.00008 -0.00029 0.00017 168 4YY 0.00001 -0.00052 0.00001 -0.00050 0.00017 169 4ZZ 0.00000 -0.00009 0.00001 -0.00017 -0.00001 170 4XY 0.00000 -0.00003 0.00001 0.00008 0.00000 171 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 172 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 173 22 O 1S -0.00025 0.00140 0.00015 -0.00027 0.00046 174 2S 0.00479 -0.02075 -0.00320 0.00297 -0.00553 175 2PX 0.01760 0.00352 0.00071 0.00077 0.00342 176 2PY 0.00303 0.00283 -0.00019 0.00425 0.00014 177 2PZ 0.00262 0.00488 0.00827 0.00120 -0.00135 178 3S 0.00648 -0.07406 -0.00233 0.00192 -0.01532 179 3PX 0.01851 0.00038 -0.00159 0.00003 0.00085 180 3PY 0.00510 0.00741 -0.00022 0.01112 0.00034 181 3PZ -0.00177 0.01055 0.01079 0.00225 -0.00697 182 4XX 0.00145 0.00209 -0.00121 0.00054 0.00142 183 4YY 0.00034 0.00074 -0.00008 -0.00021 0.00025 184 4ZZ -0.00042 0.00085 0.00115 0.00016 -0.00054 185 4XY 0.00106 0.00020 0.00001 0.00018 0.00008 186 4XZ -0.00007 0.00037 0.00001 0.00003 0.00007 187 4YZ 0.00007 0.00012 0.00022 0.00010 0.00000 188 23 H 1S 0.00000 0.00005 0.00023 0.00000 0.00002 189 2S 0.00000 -0.00050 0.00265 0.00036 -0.00054 131 132 133 134 135 131 4XX 0.00284 132 4YY -0.00031 0.00121 133 4ZZ -0.00014 -0.00008 0.00151 134 4XY 0.00000 0.00000 0.00000 0.00141 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00001 0.00001 0.00002 0.00000 139 2PX 0.00005 -0.00002 0.00004 0.00004 0.00005 140 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 141 2PZ 0.00003 -0.00001 0.00002 0.00003 0.00003 142 3S -0.00005 -0.00008 0.00012 0.00006 -0.00005 143 3PX 0.00001 -0.00015 0.00037 0.00007 0.00006 144 3PY -0.00013 0.00003 0.00005 -0.00007 -0.00006 145 3PZ 0.00042 -0.00010 -0.00009 0.00003 -0.00002 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00151 0.00020 0.00153 0.00051 0.00026 153 2S -0.00284 0.00016 0.00253 0.00011 0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00025 -0.00030 0.00023 0.00000 0.00001 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 161 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 163 3S -0.00007 0.00012 0.00003 0.00002 -0.00002 164 3PX -0.00002 0.00009 0.00007 0.00007 0.00000 165 3PY -0.00008 0.00034 0.00001 0.00014 -0.00004 166 3PZ 0.00003 0.00005 -0.00003 0.00005 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S -0.00005 0.00000 0.00000 -0.00004 -0.00007 174 2S 0.00122 -0.00017 0.00011 0.00084 0.00144 175 2PX -0.00088 -0.00043 0.00147 0.00040 0.00276 176 2PY 0.00085 0.00014 0.00022 0.00020 0.00106 177 2PZ 0.00372 -0.00029 -0.00052 0.00114 0.00019 178 3S 0.00219 -0.00013 0.00021 0.00097 0.00105 179 3PX -0.00184 -0.00136 0.00375 0.00003 0.00095 180 3PY 0.00134 -0.00054 0.00047 0.00067 0.00076 181 3PZ 0.00621 -0.00097 -0.00187 0.00070 0.00000 182 4XX -0.00006 -0.00001 0.00006 0.00002 0.00003 183 4YY 0.00009 -0.00003 0.00002 0.00001 0.00008 184 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00002 185 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 186 4XZ 0.00002 -0.00002 -0.00001 0.00003 0.00005 187 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00010 0.00001 0.00004 0.00000 0.00001 136 137 138 139 140 136 4YZ 0.00192 137 17 C 1S 0.00000 2.05026 138 2S 0.00002 -0.01451 0.34527 139 2PX 0.00004 0.00000 0.00000 0.41371 140 2PY 0.00000 0.00000 0.00000 0.00000 0.28615 141 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 142 3S 0.00007 -0.02853 0.21770 0.00000 0.00000 143 3PX 0.00007 0.00000 0.00000 0.08614 0.00000 144 3PY -0.00005 0.00000 0.00000 0.00000 0.04349 145 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00139 -0.00011 0.00000 0.00000 147 4YY 0.00000 -0.00102 -0.00770 0.00000 0.00000 148 4ZZ 0.00000 -0.00143 0.00062 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00407 0.00000 0.00000 0.00000 0.00000 153 2S 0.00070 0.00000 0.00017 0.00022 0.00016 154 19 H 1S 0.00000 -0.00194 0.03407 0.00224 0.00000 155 2S 0.00000 -0.00114 0.01739 0.00194 0.00000 156 20 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 157 2S 0.00019 0.00000 0.00017 0.00022 0.00016 158 21 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 159 2S 0.00000 -0.00001 -0.00007 0.00252 0.00703 160 2PX 0.00001 -0.00004 0.00268 0.00047 0.01055 161 2PY 0.00001 -0.00017 0.01086 0.01208 0.02159 162 2PZ 0.00000 -0.00003 0.00176 0.00190 0.00805 163 3S 0.00000 0.00089 -0.01433 0.00277 0.00720 164 3PX 0.00006 -0.00036 0.00389 -0.00344 0.01107 165 3PY 0.00009 -0.00268 0.02691 0.01735 0.02026 166 3PZ -0.00001 -0.00021 0.00214 0.00124 0.00940 167 4XX 0.00000 0.00000 -0.00002 -0.00015 -0.00031 168 4YY 0.00000 -0.00013 0.00252 0.00208 0.00178 169 4ZZ 0.00000 0.00000 -0.00009 -0.00003 -0.00021 170 4XY 0.00000 -0.00006 0.00085 -0.00002 0.00055 171 4XZ 0.00000 -0.00001 0.00011 -0.00001 0.00012 172 4YZ 0.00000 -0.00005 0.00064 0.00046 0.00053 173 22 O 1S -0.00003 0.00000 0.00000 -0.00012 -0.00034 174 2S 0.00052 -0.00001 -0.00007 0.00253 0.00702 175 2PX 0.00104 -0.00004 0.00268 0.00047 0.01055 176 2PY 0.00012 -0.00017 0.01085 0.01208 0.02154 177 2PZ 0.00000 -0.00003 0.00177 0.00191 0.00807 178 3S 0.00085 0.00089 -0.01432 0.00277 0.00719 179 3PX 0.00066 -0.00036 0.00390 -0.00344 0.01107 180 3PY 0.00039 -0.00268 0.02690 0.01735 0.02020 181 3PZ 0.00001 -0.00021 0.00215 0.00125 0.00941 182 4XX -0.00002 0.00000 -0.00002 -0.00015 -0.00030 183 4YY 0.00001 -0.00013 0.00252 0.00208 0.00178 184 4ZZ -0.00001 0.00000 -0.00009 -0.00003 -0.00020 185 4XY -0.00003 -0.00006 0.00085 -0.00002 0.00055 186 4XZ 0.00000 -0.00001 0.00011 -0.00001 0.00012 187 4YZ 0.00000 -0.00005 0.00064 0.00046 0.00053 188 23 H 1S 0.00000 -0.00192 0.03396 0.08989 0.00000 189 2S -0.00001 -0.00117 0.01725 0.05215 0.00000 141 142 143 144 145 141 2PZ 0.43029 142 3S 0.00000 0.24105 143 3PX 0.00000 0.00000 0.06178 144 3PY 0.00000 0.00000 0.00000 0.02824 145 3PZ 0.08372 0.00000 0.00000 0.00000 0.06597 146 4XX 0.00000 0.00123 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00809 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00233 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00013 0.00017 0.00018 0.00007 153 2S 0.00024 0.00124 0.00144 0.00115 0.00043 154 19 H 1S 0.09858 0.04287 0.00041 0.00000 0.04299 155 2S 0.05831 0.02661 0.00038 0.00000 0.02689 156 20 H 1S 0.00000 0.00013 0.00017 0.00018 0.00007 157 2S 0.00024 0.00124 0.00143 0.00115 0.00043 158 21 O 1S -0.00008 0.00104 0.00016 -0.00014 0.00011 159 2S 0.00163 -0.01572 -0.00180 0.00072 -0.00119 160 2PX 0.00204 0.00172 -0.00020 0.00523 0.00270 161 2PY 0.00848 0.00983 0.00558 0.00126 0.00376 162 2PZ -0.00029 0.00123 0.00181 0.00412 0.00313 163 3S 0.00242 -0.06154 -0.00547 -0.00299 -0.00495 164 3PX 0.00147 0.00145 0.00003 0.00682 0.00457 165 3PY 0.01254 0.02191 0.00902 0.00004 0.00592 166 3PZ -0.00402 0.00058 0.00254 0.00585 0.00948 167 4XX 0.00001 0.00036 -0.00036 -0.00015 -0.00006 168 4YY 0.00139 0.00288 0.00112 0.00042 0.00079 169 4ZZ -0.00004 0.00020 -0.00003 0.00009 -0.00016 170 4XY 0.00041 0.00030 0.00011 0.00005 0.00013 171 4XZ 0.00005 0.00002 0.00004 -0.00001 0.00007 172 4YZ 0.00007 0.00024 0.00011 0.00004 0.00025 173 22 O 1S -0.00008 0.00104 0.00016 -0.00014 0.00011 174 2S 0.00163 -0.01572 -0.00180 0.00072 -0.00119 175 2PX 0.00205 0.00172 -0.00020 0.00523 0.00271 176 2PY 0.00849 0.00982 0.00558 0.00125 0.00376 177 2PZ -0.00029 0.00124 0.00182 0.00412 0.00311 178 3S 0.00243 -0.06154 -0.00547 -0.00298 -0.00496 179 3PX 0.00147 0.00145 0.00002 0.00681 0.00458 180 3PY 0.01256 0.02189 0.00902 0.00004 0.00592 181 3PZ -0.00402 0.00059 0.00255 0.00586 0.00946 182 4XX 0.00001 0.00037 -0.00036 -0.00015 -0.00006 183 4YY 0.00140 0.00288 0.00112 0.00042 0.00079 184 4ZZ -0.00004 0.00020 -0.00003 0.00010 -0.00017 185 4XY 0.00041 0.00030 0.00011 0.00005 0.00013 186 4XZ 0.00005 0.00002 0.00004 -0.00001 0.00007 187 4YZ 0.00007 0.00024 0.00011 0.00004 0.00025 188 23 H 1S 0.01121 0.04149 0.04465 0.00000 0.00203 189 2S 0.00757 0.02412 0.03594 0.00000 0.00023 146 147 148 149 150 146 4XX 0.00298 147 4YY -0.00035 0.00328 148 4ZZ -0.00051 -0.00042 0.00313 149 4XY 0.00000 0.00000 0.00000 0.00256 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 154 19 H 1S -0.00144 -0.00139 0.00895 0.00000 0.00023 155 2S -0.00552 -0.00278 0.00958 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 158 21 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 159 2S -0.00022 0.00173 -0.00020 0.00100 0.00019 160 2PX -0.00009 0.00157 0.00019 -0.00010 0.00003 161 2PY 0.00023 -0.00033 -0.00007 0.00245 0.00087 162 2PZ 0.00035 0.00107 0.00009 0.00122 0.00000 163 3S -0.00106 0.00563 -0.00164 0.00085 0.00009 164 3PX -0.00128 0.00227 0.00109 0.00029 -0.00005 165 3PY 0.00081 -0.00057 -0.00026 0.00114 0.00060 166 3PZ 0.00134 0.00157 -0.00102 0.00086 0.00017 167 4XX 0.00002 -0.00010 -0.00001 0.00000 0.00000 168 4YY 0.00002 -0.00004 0.00000 0.00016 0.00014 169 4ZZ -0.00004 -0.00006 0.00003 -0.00004 0.00000 170 4XY -0.00001 0.00011 0.00000 -0.00001 0.00000 171 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 172 4YZ 0.00001 0.00007 0.00000 0.00009 0.00000 173 22 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 174 2S -0.00022 0.00173 -0.00020 0.00100 0.00019 175 2PX -0.00009 0.00157 0.00019 -0.00010 0.00003 176 2PY 0.00023 -0.00034 -0.00006 0.00244 0.00088 177 2PZ 0.00035 0.00107 0.00009 0.00122 0.00000 178 3S -0.00106 0.00562 -0.00164 0.00085 0.00009 179 3PX -0.00128 0.00226 0.00110 0.00029 -0.00005 180 3PY 0.00081 -0.00058 -0.00025 0.00114 0.00061 181 3PZ 0.00134 0.00157 -0.00103 0.00086 0.00017 182 4XX 0.00002 -0.00010 -0.00001 0.00000 0.00000 183 4YY 0.00002 -0.00004 0.00000 0.00016 0.00014 184 4ZZ -0.00004 -0.00006 0.00003 -0.00004 0.00000 185 4XY -0.00001 0.00011 0.00000 -0.00001 0.00000 186 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 187 4YZ 0.00001 0.00007 0.00000 0.00009 0.00000 188 23 H 1S 0.00753 -0.00140 -0.00146 0.00000 0.00172 189 2S 0.00803 -0.00271 -0.00464 0.00000 0.00034 151 152 153 154 155 151 4YZ 0.00234 152 18 H 1S 0.00000 0.21684 153 2S 0.00000 0.10232 0.12976 154 19 H 1S 0.00000 0.00000 -0.00001 0.22259 155 2S 0.00000 -0.00001 -0.00035 0.11684 0.18515 156 20 H 1S 0.00000 0.00000 -0.00016 0.00000 -0.00001 157 2S 0.00000 -0.00016 -0.00072 -0.00001 -0.00035 158 21 O 1S -0.00003 0.00000 0.00000 0.00000 0.00006 159 2S 0.00077 0.00000 0.00003 -0.00004 -0.00079 160 2PX 0.00121 0.00000 0.00007 0.00002 0.00100 161 2PY 0.00176 0.00000 0.00012 -0.00004 -0.00101 162 2PZ -0.00002 0.00000 0.00000 -0.00022 -0.00699 163 3S 0.00062 0.00001 0.00028 -0.00192 -0.00674 164 3PX 0.00086 0.00001 0.00067 0.00067 0.00496 165 3PY 0.00081 0.00003 0.00120 -0.00077 -0.00372 166 3PZ 0.00080 0.00001 -0.00002 -0.00539 -0.02732 167 4XX -0.00004 0.00000 0.00000 0.00000 -0.00015 168 4YY 0.00013 0.00000 0.00002 0.00000 -0.00015 169 4ZZ 0.00000 0.00000 -0.00001 0.00008 0.00077 170 4XY 0.00008 0.00000 0.00000 0.00000 0.00002 171 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 172 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00014 173 22 O 1S -0.00003 0.00000 0.00016 0.00000 0.00006 174 2S 0.00077 -0.00007 -0.00236 -0.00004 -0.00079 175 2PX 0.00121 -0.00003 -0.00051 0.00002 0.00100 176 2PY 0.00176 -0.00001 -0.00015 -0.00004 -0.00101 177 2PZ -0.00002 -0.00016 -0.00351 -0.00022 -0.00699 178 3S 0.00062 -0.00325 -0.01362 -0.00192 -0.00675 179 3PX 0.00086 -0.00006 0.00098 0.00067 0.00496 180 3PY 0.00081 -0.00013 -0.00035 -0.00077 -0.00371 181 3PZ 0.00080 -0.00319 -0.01275 -0.00539 -0.02732 182 4XX -0.00004 0.00003 0.00009 0.00000 -0.00015 183 4YY 0.00013 0.00000 0.00014 0.00000 -0.00015 184 4ZZ 0.00000 0.00008 0.00047 0.00008 0.00077 185 4XY 0.00008 0.00001 0.00003 0.00000 0.00002 186 4XZ 0.00000 0.00007 0.00008 0.00002 0.00005 187 4YZ 0.00001 0.00001 0.00005 0.00002 -0.00014 188 23 H 1S 0.00000 0.00000 0.00000 -0.00058 -0.01097 189 2S 0.00000 0.00000 0.00011 -0.00997 -0.04053 156 157 158 159 160 156 20 H 1S 0.21684 157 2S 0.10232 0.12978 158 21 O 1S 0.00000 0.00016 2.07618 159 2S -0.00007 -0.00236 -0.04171 0.50284 160 2PX -0.00003 -0.00051 0.00000 0.00000 0.64512 161 2PY -0.00001 -0.00015 0.00000 0.00000 0.00000 162 2PZ -0.00016 -0.00351 0.00000 0.00000 0.00000 163 3S -0.00325 -0.01362 -0.04198 0.45994 0.00000 164 3PX -0.00006 0.00098 0.00000 0.00000 0.20439 165 3PY -0.00013 -0.00036 0.00000 0.00000 0.00000 166 3PZ -0.00319 -0.01275 0.00000 0.00000 0.00000 167 4XX 0.00003 0.00009 -0.00051 -0.00156 0.00000 168 4YY 0.00000 0.00014 -0.00042 -0.00462 0.00000 169 4ZZ 0.00008 0.00047 -0.00045 -0.00364 0.00000 170 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 171 4XZ 0.00007 0.00008 0.00000 0.00000 0.00000 172 4YZ 0.00001 0.00005 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00013 0.00000 -0.00001 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00001 0.00028 -0.00001 0.00035 0.00000 179 3PX 0.00001 0.00067 0.00000 0.00000 0.00008 180 3PY 0.00003 0.00120 0.00002 -0.00049 0.00000 181 3PZ 0.00001 -0.00002 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00022 189 2S 0.00000 0.00011 0.00004 -0.00092 -0.00552 161 162 163 164 165 161 2PY 0.65528 162 2PZ 0.00000 0.72031 163 3S 0.00000 0.00000 0.78072 164 3PX 0.00000 0.00000 0.00000 0.26924 165 3PY 0.21114 0.00000 0.00000 0.00000 0.27221 166 3PZ 0.00000 0.23681 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 -0.00300 0.00000 0.00000 168 4YY 0.00000 0.00000 -0.01287 0.00000 0.00000 169 4ZZ 0.00000 0.00000 -0.00582 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00002 174 2S -0.00001 0.00000 0.00035 0.00000 -0.00049 175 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 176 2PY -0.00007 0.00000 -0.00097 0.00000 -0.00579 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00097 0.00000 0.00634 0.00000 -0.00444 179 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 180 3PY -0.00579 0.00000 -0.00444 0.00000 -0.02467 181 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00007 183 4YY 0.00001 0.00000 -0.00026 0.00000 0.00002 184 4ZZ 0.00000 0.00000 0.00001 0.00000 -0.00004 185 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00004 0.00001 -0.00144 -0.00530 -0.00047 189 2S -0.00111 0.00047 -0.00054 -0.02216 -0.00293 166 167 168 169 170 166 3PZ 0.31748 167 4XX 0.00000 0.00091 168 4YY 0.00000 -0.00008 0.00284 169 4ZZ 0.00000 0.00002 -0.00006 0.00080 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00152 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 177 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00002 -0.00026 0.00001 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 180 3PY 0.00000 -0.00007 0.00002 -0.00004 0.00000 181 3PZ 0.00043 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00039 0.00009 0.00000 -0.00001 0.00003 189 2S 0.00216 0.00062 -0.00031 -0.00025 -0.00010 171 172 173 174 175 171 4XZ 0.00046 172 4YZ 0.00000 0.00145 173 22 O 1S 0.00000 0.00000 2.07618 174 2S 0.00000 0.00000 -0.04171 0.50284 175 2PX 0.00000 0.00000 0.00000 0.00000 0.64513 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.04198 0.45994 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.20439 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00051 -0.00156 0.00000 183 4YY 0.00000 0.00000 -0.00042 -0.00463 0.00000 184 4ZZ 0.00000 0.00000 -0.00045 -0.00364 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00022 189 2S 0.00000 0.00001 0.00004 -0.00092 -0.00553 176 177 178 179 180 176 2PY 0.65535 177 2PZ 0.00000 0.72023 178 3S 0.00000 0.00000 0.78071 179 3PX 0.00000 0.00000 0.00000 0.26924 180 3PY 0.21117 0.00000 0.00000 0.00000 0.27227 181 3PZ 0.00000 0.23677 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00300 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01288 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00581 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00004 0.00001 -0.00143 -0.00530 -0.00047 189 2S -0.00111 0.00048 -0.00054 -0.02217 -0.00294 181 182 183 184 185 181 3PZ 0.31739 182 4XX 0.00000 0.00091 183 4YY 0.00000 -0.00008 0.00284 184 4ZZ 0.00000 0.00002 -0.00006 0.00080 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00152 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00039 0.00009 0.00000 -0.00001 0.00003 189 2S 0.00216 0.00062 -0.00031 -0.00025 -0.00010 186 187 188 189 186 4XZ 0.00046 187 4YZ 0.00000 0.00145 188 23 H 1S 0.00000 0.00000 0.22294 189 2S 0.00000 0.00001 0.11287 0.16172 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70230 3 2PX 0.66078 4 2PY 0.74642 5 2PZ 0.67728 6 3S 0.50065 7 3PX 0.30130 8 3PY 0.20196 9 3PZ 0.31648 10 4XX -0.00998 11 4YY 0.00141 12 4ZZ -0.00733 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99197 17 2S 0.70230 18 2PX 0.66077 19 2PY 0.74644 20 2PZ 0.67728 21 3S 0.50064 22 3PX 0.30137 23 3PY 0.20190 24 3PZ 0.31648 25 4XX -0.00999 26 4YY 0.00139 27 4ZZ -0.00731 28 4XY 0.00900 29 4XZ 0.00562 30 4YZ 0.00981 31 3 C 1S 1.99281 32 2S 0.70141 33 2PX 0.62538 34 2PY 0.72166 35 2PZ 0.68161 36 3S 0.60319 37 3PX 0.30469 38 3PY 0.25719 39 3PZ 0.25872 40 4XX -0.01401 41 4YY 0.01101 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00653 46 4 C 1S 1.99221 47 2S 0.68102 48 2PX 0.71910 49 2PY 0.68986 50 2PZ 0.69610 51 3S 0.58730 52 3PX 0.33865 53 3PY 0.26393 54 3PZ 0.28323 55 4XX 0.00485 56 4YY -0.00227 57 4ZZ -0.00064 58 4XY 0.00703 59 4XZ 0.00957 60 4YZ 0.00771 61 5 C 1S 1.99221 62 2S 0.68102 63 2PX 0.71910 64 2PY 0.68984 65 2PZ 0.69611 66 3S 0.58732 67 3PX 0.33866 68 3PY 0.26385 69 3PZ 0.28332 70 4XX 0.00486 71 4YY -0.00227 72 4ZZ -0.00063 73 4XY 0.00702 74 4XZ 0.00957 75 4YZ 0.00772 76 6 C 1S 1.99281 77 2S 0.70141 78 2PX 0.62546 79 2PY 0.72165 80 2PZ 0.68153 81 3S 0.60321 82 3PX 0.30458 83 3PY 0.25719 84 3PZ 0.25877 85 4XX -0.01400 86 4YY 0.01101 87 4ZZ -0.00502 88 4XY 0.00445 89 4XZ 0.00748 90 4YZ 0.00652 91 7 H 1S 0.53332 92 2S 0.35120 93 8 H 1S 0.53332 94 2S 0.35120 95 9 H 1S 0.53365 96 2S 0.33921 97 10 H 1S 0.52755 98 2S 0.32788 99 11 H 1S 0.52756 100 2S 0.32790 101 12 H 1S 0.53364 102 2S 0.33920 103 13 H 1S 0.52593 104 2S 0.33048 105 14 H 1S 0.52593 106 2S 0.33048 107 15 C 1S 1.99238 108 2S 0.70395 109 2PX 0.58743 110 2PY 0.75203 111 2PZ 0.65501 112 3S 0.50410 113 3PX 0.23747 114 3PY 0.17146 115 3PZ 0.27957 116 4XX -0.00692 117 4YY 0.00816 118 4ZZ -0.00344 119 4XY 0.01082 120 4XZ 0.01094 121 4YZ 0.01430 122 16 C 1S 1.99238 123 2S 0.70395 124 2PX 0.58746 125 2PY 0.75193 126 2PZ 0.65510 127 3S 0.50405 128 3PX 0.23756 129 3PY 0.17142 130 3PZ 0.27954 131 4XX -0.00693 132 4YY 0.00814 133 4ZZ -0.00342 134 4XY 0.01082 135 4XZ 0.01094 136 4YZ 0.01430 137 17 C 1S 1.99201 138 2S 0.71310 139 2PX 0.70862 140 2PY 0.51736 141 2PZ 0.73278 142 3S 0.47411 143 3PX 0.23608 144 3PY 0.10667 145 3PZ 0.25037 146 4XX 0.01192 147 4YY 0.00118 148 4ZZ 0.01379 149 4XY 0.01804 150 4XZ 0.00777 151 4YZ 0.01627 152 18 H 1S 0.53223 153 2S 0.29825 154 19 H 1S 0.53904 155 2S 0.31144 156 20 H 1S 0.53223 157 2S 0.29826 158 21 O 1S 1.99238 159 2S 0.89917 160 2PX 0.93237 161 2PY 0.94928 162 2PZ 1.01556 163 3S 1.02324 164 3PX 0.52029 165 3PY 0.56554 166 3PZ 0.58464 167 4XX 0.00086 168 4YY -0.00162 169 4ZZ -0.00654 170 4XY 0.00754 171 4XZ 0.00382 172 4YZ 0.00628 173 22 O 1S 1.99238 174 2S 0.89918 175 2PX 0.93238 176 2PY 0.94937 177 2PZ 1.01547 178 3S 1.02323 179 3PX 0.52030 180 3PY 0.56561 181 3PZ 0.58455 182 4XX 0.00086 183 4YY -0.00163 184 4ZZ -0.00654 185 4XY 0.00754 186 4XZ 0.00382 187 4YZ 0.00628 188 23 H 1S 0.53862 189 2S 0.30641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926758 0.551153 -0.044502 -0.030716 -0.021553 0.511349 2 C 0.551153 4.926629 0.511418 -0.021564 -0.030724 -0.044486 3 C -0.044502 0.511418 5.029779 0.375310 -0.035371 -0.023856 4 C -0.030716 -0.021564 0.375310 5.061457 0.339178 -0.035368 5 C -0.021553 -0.030724 -0.035371 0.339178 5.061509 0.375290 6 C 0.511349 -0.044486 -0.023856 -0.035368 0.375290 5.029772 7 H 0.368705 -0.050672 0.006255 -0.000188 0.005456 -0.053713 8 H -0.050677 0.368704 -0.053714 0.005456 -0.000188 0.006254 9 H 0.007152 -0.041434 0.363139 -0.049999 0.005445 0.000206 10 H 0.000943 0.003917 -0.034004 0.352028 -0.030468 0.001752 11 H 0.003918 0.000943 0.001752 -0.030483 0.352016 -0.034013 12 H -0.041429 0.007152 0.000206 0.005444 -0.049999 0.363139 13 H -0.006112 0.002113 0.002049 -0.032920 0.372527 -0.038344 14 H 0.002113 -0.006112 -0.038356 0.372530 -0.032927 0.002049 15 C -0.034482 -0.032993 -0.011947 -0.018632 -0.009654 0.159147 16 C -0.033001 -0.034416 0.159083 -0.009649 -0.018643 -0.011955 17 C -0.000147 -0.000147 0.000316 -0.000416 -0.000416 0.000315 18 H 0.002522 -0.006347 -0.031331 0.001366 0.000292 0.001795 19 H -0.000070 -0.000069 0.000906 0.000558 0.000556 0.000908 20 H -0.006345 0.002520 0.001796 0.000292 0.001369 -0.031343 21 O 0.001073 0.000992 -0.000629 0.001084 -0.007173 -0.021081 22 O 0.000993 0.001071 -0.021062 -0.007179 0.001090 -0.000633 23 H 0.000013 0.000013 -0.000132 0.000097 0.000098 -0.000132 7 8 9 10 11 12 1 C 0.368705 -0.050677 0.007152 0.000943 0.003918 -0.041429 2 C -0.050672 0.368704 -0.041434 0.003917 0.000943 0.007152 3 C 0.006255 -0.053714 0.363139 -0.034004 0.001752 0.000206 4 C -0.000188 0.005456 -0.049999 0.352028 -0.030483 0.005444 5 C 0.005456 -0.000188 0.005445 -0.030468 0.352016 -0.049999 6 C -0.053713 0.006254 0.000206 0.001752 -0.034013 0.363139 7 H 0.622241 -0.007451 -0.000136 0.000016 -0.000192 -0.007465 8 H -0.007451 0.622246 -0.007465 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007465 0.610296 -0.000703 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000703 0.608671 -0.014022 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014022 0.608730 -0.000701 12 H -0.007465 -0.000136 -0.000004 -0.000175 -0.000701 0.610283 13 H -0.000043 0.000006 -0.000125 0.004661 -0.040775 -0.000812 14 H 0.000006 -0.000043 -0.000810 -0.040777 0.004663 -0.000125 15 C 0.001181 -0.000001 0.001869 0.001399 -0.012456 -0.014283 16 C -0.000002 0.001182 -0.014279 -0.012461 0.001399 0.001871 17 C 0.000000 0.000000 -0.000093 -0.000777 -0.000779 -0.000094 18 H 0.000003 0.000552 -0.001370 0.000687 -0.000069 -0.000049 19 H 0.000000 0.000000 0.000011 -0.001632 -0.001634 0.000011 20 H 0.000554 0.000003 -0.000049 -0.000069 0.000687 -0.001372 21 O -0.000032 0.000002 -0.000023 -0.000046 0.016359 0.001401 22 O 0.000002 -0.000032 0.001399 0.016366 -0.000047 -0.000023 23 H 0.000000 0.000000 0.000001 0.000316 0.000316 0.000001 13 14 15 16 17 18 1 C -0.006112 0.002113 -0.034482 -0.033001 -0.000147 0.002522 2 C 0.002113 -0.006112 -0.032993 -0.034416 -0.000147 -0.006347 3 C 0.002049 -0.038356 -0.011947 0.159083 0.000316 -0.031331 4 C -0.032920 0.372530 -0.018632 -0.009649 -0.000416 0.001366 5 C 0.372527 -0.032927 -0.009654 -0.018643 -0.000416 0.000292 6 C -0.038344 0.002049 0.159147 -0.011955 0.000315 0.001795 7 H -0.000043 0.000006 0.001181 -0.000002 0.000000 0.000003 8 H 0.000006 -0.000043 -0.000001 0.001182 0.000000 0.000552 9 H -0.000125 -0.000810 0.001869 -0.014279 -0.000093 -0.001370 10 H 0.004661 -0.040777 0.001399 -0.012461 -0.000777 0.000687 11 H -0.040775 0.004663 -0.012456 0.001399 -0.000779 -0.000069 12 H -0.000812 -0.000125 -0.014283 0.001871 -0.000094 -0.000049 13 H 0.604321 -0.013180 0.002675 0.000377 -0.000022 0.000006 14 H -0.013180 0.604342 0.000377 0.002674 -0.000022 -0.000098 15 C 0.002675 0.000377 4.956503 0.452983 -0.052120 -0.039907 16 C 0.000377 0.002674 0.452983 4.956492 -0.052126 0.382449 17 C -0.000022 -0.000022 -0.052120 -0.052126 4.680527 0.005571 18 H 0.000006 -0.000098 -0.039907 0.382449 0.005571 0.551234 19 H 0.000046 0.000046 0.005194 0.005198 0.357245 -0.000368 20 H -0.000098 0.000006 0.382442 -0.039908 0.005571 -0.001042 21 O 0.000097 -0.000035 0.209143 -0.032236 0.246438 0.002414 22 O -0.000035 0.000097 -0.032244 0.209166 0.246425 -0.037952 23 H -0.000002 -0.000002 0.003055 0.003050 0.364818 0.000111 19 20 21 22 23 1 C -0.000070 -0.006345 0.001073 0.000993 0.000013 2 C -0.000069 0.002520 0.000992 0.001071 0.000013 3 C 0.000906 0.001796 -0.000629 -0.021062 -0.000132 4 C 0.000558 0.000292 0.001084 -0.007179 0.000097 5 C 0.000556 0.001369 -0.007173 0.001090 0.000098 6 C 0.000908 -0.031343 -0.021081 -0.000633 -0.000132 7 H 0.000000 0.000554 -0.000032 0.000002 0.000000 8 H 0.000000 0.000003 0.000002 -0.000032 0.000000 9 H 0.000011 -0.000049 -0.000023 0.001399 0.000001 10 H -0.001632 -0.000069 -0.000046 0.016366 0.000316 11 H -0.001634 0.000687 0.016359 -0.000047 0.000316 12 H 0.000011 -0.001372 0.001401 -0.000023 0.000001 13 H 0.000046 -0.000098 0.000097 -0.000035 -0.000002 14 H 0.000046 0.000006 -0.000035 0.000097 -0.000002 15 C 0.005194 0.382442 0.209143 -0.032244 0.003055 16 C 0.005198 -0.039908 -0.032236 0.209166 0.003050 17 C 0.357245 0.005571 0.246438 0.246425 0.364818 18 H -0.000368 -0.001042 0.002414 -0.037952 0.000111 19 H 0.641416 -0.000368 -0.047719 -0.047709 -0.062045 20 H -0.000368 0.551271 -0.037954 0.002415 0.000111 21 O -0.047719 -0.037954 8.238515 -0.040234 -0.037536 22 O -0.047709 0.002415 -0.040234 8.238464 -0.037533 23 H -0.062045 0.000111 -0.037536 -0.037533 0.610412 Mulliken charges: 1 1 C -0.107661 2 C -0.107664 3 C -0.157106 4 C -0.277686 5 C -0.277709 6 C -0.157054 7 H 0.115477 8 H 0.115478 9 H 0.127148 10 H 0.144569 11 H 0.144545 12 H 0.127158 13 H 0.143588 14 H 0.143581 15 C 0.082752 16 C 0.082753 17 C 0.199936 18 H 0.169527 19 H 0.149518 20 H 0.169510 21 O -0.492822 22 O -0.492806 23 H 0.154970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007816 2 C 0.007814 3 C -0.029958 4 C 0.010463 5 C 0.010424 6 C -0.029896 15 C 0.252262 16 C 0.252280 17 C 0.504424 21 O -0.492822 22 O -0.492806 APT charges: 1 1 C -0.484325 2 C -0.484260 3 C -0.592928 4 C -0.861256 5 C -0.861183 6 C -0.592981 7 H 0.584561 8 H 0.584566 9 H 0.460203 10 H 0.334936 11 H 0.334888 12 H 0.460208 13 H 0.546147 14 H 0.546151 15 C -0.365184 16 C -0.365195 17 C -0.539927 18 H 0.517930 19 H 0.320114 20 H 0.517966 21 O -0.345480 22 O -0.345463 23 H 0.630513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100235 2 C 0.100306 3 C -0.132726 4 C 0.019831 5 C 0.019852 6 C -0.132773 15 C 0.152782 16 C 0.152735 17 C 0.410700 21 O -0.345480 22 O -0.345463 Electronic spatial extent (au): = 1390.8782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3109 Y= 0.0000 Z= -0.2102 Tot= 0.3753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8569 YY= -66.1587 ZZ= -61.7289 XY= 0.0016 XZ= -2.6010 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2754 YY= -1.5772 ZZ= 2.8526 XY= 0.0016 XZ= -2.6010 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8854 YYY= 0.0079 ZZZ= -2.9475 XYY= 5.2685 XXY= -0.0059 XXZ= 1.4945 XZZ= -3.9432 YZZ= -0.0028 YYZ= -5.0911 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6591 YYYY= -454.7221 ZZZZ= -407.1327 XXXY= 0.0198 XXXZ= -19.5266 YYYX= 0.0024 YYYZ= -0.0001 ZZZX= 0.3651 ZZZY= 0.0126 XXYY= -253.5627 XXZZ= -216.4348 YYZZ= -137.9491 XXYZ= -0.0113 YYXZ= -3.5045 ZZXY= -0.0037 N-N= 6.604882304201D+02 E-N=-2.486030389766D+03 KE= 4.958094127040D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170444 29.026875 2 O -19.170430 29.026924 3 O -10.293260 15.889667 4 O -10.241243 15.882511 5 O -10.240715 15.893946 6 O -10.188196 15.891442 7 O -10.188171 15.885043 8 O -10.180501 15.882657 9 O -10.180304 15.889291 10 O -10.166793 15.876189 11 O -10.166281 15.886106 12 O -1.088074 2.283563 13 O -0.999387 2.767634 14 O -0.835079 1.394705 15 O -0.760557 1.677572 16 O -0.734134 1.497450 17 O -0.732309 1.513666 18 O -0.641317 1.900747 19 O -0.612376 1.610948 20 O -0.599428 1.542296 21 O -0.587121 1.401538 22 O -0.527544 1.247194 23 O -0.511444 1.103962 24 O -0.493561 1.049503 25 O -0.470951 1.359586 26 O -0.443161 1.027790 27 O -0.442937 1.608575 28 O -0.434998 1.689952 29 O -0.406471 1.392576 30 O -0.399563 1.219078 31 O -0.388384 1.812171 32 O -0.385875 1.223195 33 O -0.372172 1.422744 34 O -0.355783 1.384850 35 O -0.347161 2.474165 36 O -0.324458 1.482324 37 O -0.317521 1.405703 38 O -0.313649 1.773847 39 O -0.279439 1.502661 40 O -0.202584 1.352053 41 O -0.183884 1.752007 42 V 0.000732 1.510768 43 V 0.017744 1.637648 44 V 0.080531 0.954682 45 V 0.107045 1.041141 46 V 0.113921 1.991345 47 V 0.120994 0.961987 48 V 0.125976 1.514043 49 V 0.132783 1.334200 50 V 0.144507 1.274202 51 V 0.146388 1.254404 52 V 0.164460 1.924841 53 V 0.168395 1.646850 54 V 0.175846 1.299092 55 V 0.191580 1.262895 56 V 0.192288 1.997383 57 V 0.203082 1.233141 58 V 0.228729 1.229147 59 V 0.235380 1.167224 60 V 0.242935 1.426942 61 V 0.252978 1.464701 62 V 0.309585 1.689292 63 V 0.313849 1.508027 64 V 0.327883 1.919192 65 V 0.358489 2.545295 66 V 0.437480 1.981473 67 V 0.471551 1.808760 68 V 0.475917 1.813631 69 V 0.493236 1.677230 70 V 0.513318 2.067517 71 V 0.522686 1.954607 72 V 0.542341 2.476135 73 V 0.544425 1.921323 74 V 0.552828 1.951332 75 V 0.561821 2.276958 76 V 0.574676 2.142293 77 V 0.605495 2.269657 78 V 0.618990 1.980558 79 V 0.636794 1.989876 80 V 0.646238 2.490728 81 V 0.677814 2.473522 82 V 0.688286 2.500522 83 V 0.708623 2.479204 84 V 0.722632 2.480989 85 V 0.745063 2.569245 86 V 0.771347 2.526245 87 V 0.778567 2.228661 88 V 0.801060 2.668498 89 V 0.807658 2.458836 90 V 0.816130 2.575784 91 V 0.834049 2.514330 92 V 0.850860 2.703331 93 V 0.851631 2.261335 94 V 0.856995 2.778641 95 V 0.881762 2.806201 96 V 0.882710 2.626976 97 V 0.888654 2.727523 98 V 0.893923 2.460721 99 V 0.896015 2.577729 100 V 0.913968 2.683432 101 V 0.924715 2.583941 102 V 0.941921 2.582349 103 V 0.952600 2.695677 104 V 1.007919 2.239717 105 V 1.014856 2.431981 106 V 1.026755 2.835816 107 V 1.037978 2.336742 108 V 1.097674 3.176026 109 V 1.098682 2.941408 110 V 1.129625 2.461449 111 V 1.187429 2.701466 112 V 1.188627 3.037273 113 V 1.223289 2.411709 114 V 1.236740 2.496188 115 V 1.281803 2.619776 116 V 1.292356 2.575784 117 V 1.378433 2.658490 118 V 1.379607 2.833118 119 V 1.428275 2.612505 120 V 1.444457 2.590086 121 V 1.451067 2.633025 122 V 1.482571 2.611896 123 V 1.502774 2.854408 124 V 1.518741 2.814938 125 V 1.531067 2.760472 126 V 1.622054 2.793399 127 V 1.647128 2.765077 128 V 1.665581 2.877748 129 V 1.713828 2.911078 130 V 1.736644 2.905683 131 V 1.772023 2.929626 132 V 1.775582 3.074901 133 V 1.795612 3.099236 134 V 1.855932 3.224021 135 V 1.862795 3.107633 136 V 1.899431 3.317495 137 V 1.915607 3.229677 138 V 1.931418 3.860244 139 V 1.969223 3.391220 140 V 1.987805 3.402609 141 V 1.993944 3.617443 142 V 2.005288 3.415327 143 V 2.027562 3.666350 144 V 2.032416 3.533209 145 V 2.057484 3.452171 146 V 2.104197 3.471024 147 V 2.128607 3.540711 148 V 2.158752 3.709482 149 V 2.163832 3.696196 150 V 2.217991 3.479161 151 V 2.240082 3.497848 152 V 2.258254 3.596265 153 V 2.270185 3.522958 154 V 2.304381 3.965206 155 V 2.314253 3.629684 156 V 2.320737 3.612368 157 V 2.385434 3.744543 158 V 2.409838 3.825986 159 V 2.411506 3.714464 160 V 2.445097 3.898518 161 V 2.457684 3.856363 162 V 2.484079 3.901074 163 V 2.525470 3.951489 164 V 2.547622 4.029962 165 V 2.595623 4.300166 166 V 2.629206 4.423018 167 V 2.673295 4.227680 168 V 2.691277 4.250798 169 V 2.698558 4.367722 170 V 2.704149 4.335490 171 V 2.737021 4.261367 172 V 2.756544 4.301670 173 V 2.834016 4.415852 174 V 2.849210 4.641235 175 V 2.859941 4.635425 176 V 2.945394 4.770579 177 V 3.118538 4.888233 178 V 3.142392 4.867369 179 V 4.014559 10.856334 180 V 4.145375 10.684845 181 V 4.149615 10.153373 182 V 4.251759 10.325761 183 V 4.276311 10.302699 184 V 4.373814 10.564899 185 V 4.412369 10.414620 186 V 4.467957 10.422083 187 V 4.512060 10.458639 188 V 4.677940 10.784394 189 V 4.940964 11.864907 Total kinetic energy from orbitals= 4.958094127040D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.530 0.006 175.146 -1.194 0.022 128.422 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018762095 0.018661008 0.000424066 2 6 -0.018742814 -0.018673538 0.000439571 3 6 0.019798416 -0.001099940 -0.007018225 4 6 0.000889557 0.008996004 0.012535127 5 6 0.000897588 -0.008975210 0.012543958 6 6 0.019792316 0.001098476 -0.007029249 7 1 0.000353318 -0.000823958 -0.002242781 8 1 0.000351370 0.000821137 -0.002241255 9 1 -0.004472228 0.000261707 0.000207541 10 1 -0.008480419 -0.000251113 -0.003085000 11 1 -0.008484738 0.000232678 -0.003086904 12 1 -0.004467386 -0.000256788 0.000202510 13 1 0.004646164 0.001710750 -0.004548302 14 1 0.004647076 -0.001711330 -0.004544114 15 6 0.001353892 -0.021210396 0.022369765 16 6 0.001332157 0.021228697 0.022350469 17 6 -0.021051824 -0.000012903 -0.021547705 18 1 0.003609984 -0.005369120 -0.009571463 19 1 0.007444760 0.000007111 -0.001849149 20 1 0.003595831 0.005362878 -0.009563409 21 8 0.007532840 0.017450747 -0.001534512 22 8 0.007538088 -0.017450020 -0.001525932 23 1 0.000678145 0.000003125 0.008314995 ------------------------------------------------------------------- Cartesian Forces: Max 0.022369765 RMS 0.010073767 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015309110 RMS 0.003644003 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04346 0.00052 0.00056 0.00208 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01863 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04732 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08849 0.09479 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18889 0.23094 0.23915 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32081 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38927 Eigenvalues --- 0.40715 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.55211 -0.55192 -0.18652 0.18643 0.13887 D83 R19 D73 D75 D14 1 -0.13884 0.13839 -0.11775 0.11773 -0.11477 RFO step: Lambda0=4.425748479D-03 Lambda=-1.42224619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03192100 RMS(Int)= 0.00050430 Iteration 2 RMS(Cart)= 0.00052618 RMS(Int)= 0.00021428 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01365 0.00000 -0.00166 -0.00218 2.65539 R2 2.62800 0.01531 0.00000 -0.00360 -0.00384 2.62416 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62797 0.01531 0.00000 -0.00359 -0.00383 2.62414 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84862 0.00304 0.00000 0.00834 0.00847 2.85709 R7 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R8 4.05282 0.00081 0.00000 0.17510 0.17527 4.22809 R9 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R10 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R11 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R12 2.84865 0.00304 0.00000 0.00834 0.00846 2.85712 R13 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R14 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R15 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 4.05218 0.00080 0.00000 0.17513 0.17530 4.22748 R17 4.29450 0.00202 0.00000 0.05747 0.05753 4.35203 R18 4.29183 0.00202 0.00000 0.05766 0.05773 4.34956 R19 2.64725 0.00405 0.00000 -0.01758 -0.01704 2.63021 R20 2.02849 0.00228 0.00000 0.00378 0.00378 2.03227 R21 2.66904 -0.00857 0.00000 -0.02612 -0.02632 2.64272 R22 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R23 2.66899 -0.00857 0.00000 -0.02611 -0.02631 2.64268 R24 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R25 2.74457 -0.01322 0.00000 -0.03748 -0.03753 2.70704 R26 2.74460 -0.01321 0.00000 -0.03749 -0.03753 2.70706 R27 2.07529 -0.00199 0.00000 0.00038 0.00038 2.07568 A1 2.05848 -0.00022 0.00000 0.00588 0.00564 2.06413 A2 2.09699 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A4 2.05850 -0.00022 0.00000 0.00589 0.00565 2.06416 A5 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A6 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A7 2.09768 -0.00051 0.00000 0.00062 0.00112 2.09880 A8 2.10636 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A9 1.66904 0.00668 0.00000 0.03128 0.03106 1.70010 A10 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A11 1.69695 -0.00308 0.00000 -0.03395 -0.03401 1.66294 A12 1.71084 0.00004 0.00000 0.00506 0.00556 1.71640 A13 1.96885 -0.00116 0.00000 -0.00095 -0.00131 1.96754 A14 1.91815 -0.00015 0.00000 0.00340 0.00379 1.92194 A15 1.88378 0.00038 0.00000 -0.00510 -0.00514 1.87864 A16 1.93017 0.00093 0.00000 0.00724 0.00705 1.93722 A17 1.91229 0.00039 0.00000 -0.00331 -0.00302 1.90926 A18 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84414 A19 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A20 1.93014 0.00093 0.00000 0.00724 0.00705 1.93720 A21 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A22 1.91819 -0.00015 0.00000 0.00340 0.00378 1.92197 A23 1.88376 0.00038 0.00000 -0.00510 -0.00514 1.87862 A24 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84411 A25 2.09764 -0.00051 0.00000 0.00063 0.00113 2.09877 A26 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A27 1.66905 0.00668 0.00000 0.03130 0.03107 1.70012 A28 2.00366 0.00024 0.00000 0.01006 0.01001 2.01366 A29 1.69716 -0.00309 0.00000 -0.03397 -0.03403 1.66313 A30 1.71091 0.00004 0.00000 0.00501 0.00551 1.71643 A31 2.14631 -0.00067 0.00000 0.00473 0.00487 2.15118 A32 2.14725 -0.00067 0.00000 0.00467 0.00481 2.15205 A33 1.88092 -0.00063 0.00000 -0.00868 -0.00863 1.87229 A34 1.53297 0.00303 0.00000 0.00501 0.00434 1.53731 A35 1.79121 0.00538 0.00000 0.01991 0.01976 1.81096 A36 2.30115 -0.00511 0.00000 -0.03762 -0.03741 2.26373 A37 1.90597 -0.00242 0.00000 -0.00154 -0.00169 1.90428 A38 1.94096 0.00391 0.00000 0.03389 0.03380 1.97475 A39 1.88086 -0.00063 0.00000 -0.00868 -0.00863 1.87223 A40 1.53247 0.00304 0.00000 0.00510 0.00444 1.53691 A41 1.79132 0.00537 0.00000 0.01992 0.01977 1.81109 A42 2.30131 -0.00511 0.00000 -0.03766 -0.03745 2.26386 A43 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A44 1.94104 0.00391 0.00000 0.03388 0.03377 1.97482 A45 1.89787 -0.00031 0.00000 0.00781 0.00758 1.90545 A46 1.89791 -0.00030 0.00000 0.00781 0.00757 1.90548 A47 2.02280 -0.00537 0.00000 -0.05675 -0.05655 1.96625 A48 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A49 1.88854 0.00115 0.00000 0.01769 0.01733 1.90587 A50 1.88854 0.00115 0.00000 0.01769 0.01732 1.90586 A51 1.07212 -0.00008 0.00000 -0.00570 -0.00588 1.06623 A52 1.81151 -0.00010 0.00000 -0.00096 -0.00098 1.81053 A53 1.81193 -0.00010 0.00000 -0.00100 -0.00102 1.81091 A54 1.87453 0.00011 0.00000 -0.00452 -0.00452 1.87001 A55 1.87453 0.00011 0.00000 -0.00452 -0.00452 1.87001 D1 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D2 2.96982 -0.00233 0.00000 -0.03187 -0.03214 2.93769 D3 -2.97005 0.00234 0.00000 0.03190 0.03217 -2.93788 D4 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00007 D5 0.61607 0.00369 0.00000 -0.00945 -0.00927 0.60680 D6 -2.95434 -0.00061 0.00000 -0.01158 -0.01129 -2.96563 D7 -1.16001 0.00333 0.00000 0.01119 0.01149 -1.14851 D8 -2.69901 0.00134 0.00000 -0.04101 -0.04099 -2.74001 D9 0.01376 -0.00297 0.00000 -0.04315 -0.04302 -0.02926 D10 1.80810 0.00098 0.00000 -0.02038 -0.02024 1.78786 D11 -0.61592 -0.00369 0.00000 0.00944 0.00926 -0.60666 D12 2.95415 0.00062 0.00000 0.01164 0.01135 2.96550 D13 1.15991 -0.00333 0.00000 -0.01118 -0.01148 1.14843 D14 2.69912 -0.00134 0.00000 0.04099 0.04097 2.74009 D15 -0.01400 0.00297 0.00000 0.04319 0.04306 0.02906 D16 -1.80823 -0.00098 0.00000 0.02037 0.02022 -1.78801 D17 0.58684 0.00322 0.00000 -0.01122 -0.01103 0.57581 D18 2.74960 0.00349 0.00000 0.00007 0.00008 2.74968 D19 -1.52838 0.00320 0.00000 -0.00296 -0.00292 -1.53131 D20 -2.95932 -0.00120 0.00000 -0.01842 -0.01827 -2.97759 D21 -0.79657 -0.00094 0.00000 -0.00713 -0.00715 -0.80372 D22 1.20864 -0.00123 0.00000 -0.01016 -0.01016 1.19848 D23 -1.17325 -0.00264 0.00000 -0.02740 -0.02697 -1.20022 D24 0.98950 -0.00238 0.00000 -0.01611 -0.01586 0.97364 D25 2.99471 -0.00267 0.00000 -0.01914 -0.01886 2.97584 D26 -1.01655 0.00248 0.00000 0.01740 0.01715 -0.99939 D27 1.31421 -0.00196 0.00000 -0.02338 -0.02344 1.29077 D28 -3.02723 0.00299 0.00000 0.01344 0.01350 -3.01373 D29 1.10324 0.00276 0.00000 0.01802 0.01763 1.12087 D30 -2.84918 -0.00168 0.00000 -0.02276 -0.02296 -2.87215 D31 -0.90744 0.00326 0.00000 0.01406 0.01397 -0.89346 D32 3.13516 0.00233 0.00000 0.02198 0.02166 -3.12636 D33 -0.81727 -0.00211 0.00000 -0.01880 -0.01893 -0.83620 D34 1.12448 0.00283 0.00000 0.01802 0.01801 1.14249 D35 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D36 2.15608 -0.00034 0.00000 0.00922 0.00937 2.16545 D37 -2.09901 0.00001 0.00000 0.00939 0.00944 -2.08958 D38 -2.15619 0.00034 0.00000 -0.00920 -0.00935 -2.16554 D39 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D40 2.02806 0.00035 0.00000 0.00018 0.00008 2.02814 D41 2.09887 -0.00001 0.00000 -0.00937 -0.00942 2.08945 D42 -2.02816 -0.00035 0.00000 -0.00017 -0.00006 -2.02822 D43 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D44 -1.72200 0.00041 0.00000 -0.02535 -0.02537 -1.74737 D45 0.46310 -0.00052 0.00000 -0.01901 -0.01926 0.44384 D46 2.53204 0.00023 0.00000 -0.02013 -0.02022 2.51182 D47 -0.58677 -0.00322 0.00000 0.01120 0.01102 -0.57575 D48 2.95970 0.00120 0.00000 0.01834 0.01820 2.97790 D49 1.17345 0.00265 0.00000 0.02739 0.02697 1.20042 D50 -2.74954 -0.00349 0.00000 -0.00009 -0.00010 -2.74964 D51 0.79694 0.00094 0.00000 0.00705 0.00708 0.80401 D52 -0.98931 0.00238 0.00000 0.01610 0.01585 -0.97347 D53 1.52846 -0.00320 0.00000 0.00294 0.00291 1.53137 D54 -1.20825 0.00122 0.00000 0.01009 0.01009 -1.19817 D55 -2.99450 0.00267 0.00000 0.01914 0.01886 -2.97565 D56 -0.46367 0.00052 0.00000 0.01906 0.01931 -0.44436 D57 1.72147 -0.00041 0.00000 0.02541 0.02543 1.74690 D58 -2.53259 -0.00023 0.00000 0.02019 0.02028 -2.51231 D59 1.01719 -0.00249 0.00000 -0.01743 -0.01718 1.00001 D60 -1.31361 0.00196 0.00000 0.02336 0.02342 -1.29019 D61 3.02781 -0.00299 0.00000 -0.01347 -0.01352 3.01429 D62 -1.10260 -0.00276 0.00000 -0.01806 -0.01767 -1.12026 D63 2.84979 0.00168 0.00000 0.02273 0.02294 2.87272 D64 0.90802 -0.00326 0.00000 -0.01410 -0.01401 0.89401 D65 -3.13451 -0.00234 0.00000 -0.02201 -0.02170 3.12698 D66 0.81788 0.00211 0.00000 0.01878 0.01891 0.83679 D67 -1.12389 -0.00284 0.00000 -0.01804 -0.01804 -1.14193 D68 -0.50814 0.00079 0.00000 0.02367 0.02380 -0.48434 D69 1.20948 0.00071 0.00000 0.02205 0.02215 1.23163 D70 0.50847 -0.00079 0.00000 -0.02370 -0.02383 0.48464 D71 -1.20848 -0.00071 0.00000 -0.02214 -0.02224 -1.23072 D72 -0.00037 0.00000 0.00000 0.00004 0.00004 -0.00034 D73 -1.80633 -0.00099 0.00000 0.02180 0.02149 -1.78484 D74 1.93317 0.00478 0.00000 0.01813 0.01788 1.95105 D75 1.80629 0.00099 0.00000 -0.02187 -0.02156 1.78473 D76 0.00033 0.00000 0.00000 -0.00011 -0.00011 0.00022 D77 -2.54335 0.00576 0.00000 -0.00378 -0.00371 -2.54707 D78 -1.93380 -0.00478 0.00000 -0.01805 -0.01780 -1.95160 D79 2.54342 -0.00577 0.00000 0.00371 0.00365 2.54708 D80 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D81 -1.95631 -0.00009 0.00000 0.01346 0.01343 -1.94288 D82 0.03608 0.00082 0.00000 0.01261 0.01252 0.04860 D83 2.71069 -0.00651 0.00000 -0.00818 -0.00843 2.70225 D84 1.95672 0.00008 0.00000 -0.01353 -0.01350 1.94322 D85 -0.03567 -0.00082 0.00000 -0.01268 -0.01260 -0.04827 D86 -2.71077 0.00651 0.00000 0.00821 0.00847 -2.70230 D87 -1.56462 -0.00246 0.00000 -0.00744 -0.00739 -1.57201 D88 -0.45698 -0.00257 0.00000 -0.01367 -0.01381 -0.47079 D89 0.45628 0.00257 0.00000 0.01375 0.01389 0.47018 D90 1.56392 0.00246 0.00000 0.00752 0.00747 1.57139 D91 2.58744 0.00006 0.00000 0.00315 0.00325 2.59068 D92 -2.58811 -0.00006 0.00000 -0.00308 -0.00318 -2.59129 D93 1.98724 0.00038 0.00000 -0.00156 -0.00165 1.98559 D94 -0.05683 -0.00152 0.00000 -0.02045 -0.02048 -0.07732 D95 -2.08526 -0.00575 0.00000 -0.05532 -0.05564 -2.14090 D96 -1.98737 -0.00038 0.00000 0.00159 0.00168 -1.98569 D97 0.05668 0.00152 0.00000 0.02047 0.02051 0.07719 D98 2.08511 0.00575 0.00000 0.05535 0.05567 2.14078 Item Value Threshold Converged? Maximum Force 0.015309 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121735 0.001800 NO RMS Displacement 0.031924 0.001200 NO Predicted change in Energy=-4.923823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072388 -0.703386 -0.677422 2 6 0 -2.072757 0.701785 -0.678320 3 6 0 -1.135635 1.360172 0.106938 4 6 0 -0.710246 0.776871 1.435344 5 6 0 -0.709717 -0.775044 1.436261 6 6 0 -1.134797 -1.360248 0.108576 7 1 0 -2.656479 -1.247849 -1.415328 8 1 0 -2.657089 1.244989 -1.416966 9 1 0 -0.999877 2.435943 0.004575 10 1 0 0.275318 1.171527 1.723709 11 1 0 0.276130 -1.168661 1.725077 12 1 0 -0.998557 -2.436099 0.007667 13 1 0 -1.412431 -1.140881 2.202866 14 1 0 -1.413258 1.143133 2.201475 15 6 0 0.689514 -0.696322 -1.003023 16 6 0 0.689428 0.695525 -1.003639 17 6 0 2.384337 0.000316 0.350151 18 1 0 0.418897 1.382248 -1.785787 19 1 0 2.237641 0.000657 1.437111 20 1 0 0.419211 -1.383669 -1.784714 21 8 0 1.746915 -1.153672 -0.210275 22 8 0 1.746580 1.153733 -0.211093 23 1 0 3.445452 0.000373 0.066392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405171 0.000000 3 C 2.398124 1.388633 0.000000 4 C 2.917253 2.515879 1.511905 0.000000 5 C 2.515881 2.917252 2.551011 1.551916 0.000000 6 C 1.388646 2.398115 2.720421 2.551046 1.511921 7 H 1.087248 2.164483 3.381129 4.001705 3.484965 8 H 2.164478 1.087250 2.156472 3.484968 4.001712 9 H 3.386855 2.150516 1.089124 2.209865 3.527656 10 H 3.846095 3.391734 2.154141 1.100111 2.200469 11 H 3.391757 3.846058 3.317598 2.200450 1.100110 12 H 2.150525 3.386858 3.800043 3.527685 2.209844 13 H 2.987139 3.483200 3.274874 2.181726 1.102419 14 H 3.483120 2.987130 2.123974 1.102420 2.181725 15 C 2.781037 3.112921 2.965190 3.174155 2.813210 16 C 3.113036 2.781283 2.237408 2.813244 3.173845 17 C 4.627472 4.627688 3.781345 3.370034 3.369568 18 H 3.432905 2.810311 2.449380 3.466572 4.038473 19 H 4.852141 4.852439 3.872550 3.048369 3.047726 20 H 2.810150 3.432656 3.677575 4.038858 3.466926 21 O 3.874023 4.272198 3.837855 3.531671 2.981523 22 O 4.272104 3.874261 2.907048 2.981405 3.530914 23 H 5.612048 5.612237 4.778814 4.443738 4.443336 6 7 8 9 10 6 C 0.000000 7 H 2.156486 0.000000 8 H 3.381111 2.492839 0.000000 9 H 3.800012 4.281446 2.487067 0.000000 10 H 3.317675 4.929743 4.297470 2.486019 0.000000 11 H 2.154181 4.297512 4.929697 4.193030 2.340189 12 H 1.089128 2.487078 4.281439 4.872044 4.193152 13 H 2.123972 3.827587 4.510514 4.218573 2.902640 14 H 3.274856 4.510394 3.827610 2.582365 1.755094 15 C 2.237087 3.416115 3.890988 3.698700 3.330989 16 C 2.964966 3.891180 3.416420 2.626653 2.799374 17 C 3.780714 5.484948 5.485243 4.183851 2.776033 18 H 3.677479 4.063568 3.101057 2.515669 3.518746 19 H 3.871745 5.800654 5.801078 4.297012 2.302996 20 H 2.449496 3.100767 4.063090 4.450259 4.342668 21 O 2.906648 4.566278 5.157996 4.525082 3.363398 22 O 3.837268 5.157975 4.566701 3.038685 2.430718 23 H 4.778257 6.402117 6.402376 5.069199 3.764047 11 12 13 14 15 11 H 0.000000 12 H 2.486106 0.000000 13 H 1.755076 2.582204 0.000000 14 H 2.902650 4.218491 2.284014 0.000000 15 C 2.799379 2.626386 3.859214 4.251359 0.000000 16 C 3.330451 3.698527 4.251103 3.859326 1.391848 17 C 2.775152 4.182987 4.376109 4.376661 2.277896 18 H 4.342083 4.450328 5.062538 4.394567 2.237500 19 H 2.301686 4.295820 3.900323 3.901099 2.972664 20 H 3.519280 2.516009 4.394843 5.062842 1.075430 21 O 2.430848 3.038047 3.975535 4.591137 1.398469 22 O 3.362216 4.524437 4.590404 3.975572 2.273158 23 H 3.763307 5.068437 5.428260 5.428769 3.037141 16 17 18 19 20 16 C 0.000000 17 C 2.277890 0.000000 18 H 1.075420 3.214797 0.000000 19 H 2.972721 1.096814 3.950151 0.000000 20 H 2.237441 3.214776 2.765917 3.950089 0.000000 21 O 2.273155 1.432506 3.267530 2.070548 2.072330 22 O 1.398448 1.432515 2.072347 2.070580 3.267507 23 H 3.037083 1.098400 3.807910 1.826931 3.807926 21 22 23 21 O 0.000000 22 O 2.307405 0.000000 23 H 2.072050 2.072053 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067894 0.703322 -0.707866 2 6 0 2.068230 -0.701849 -0.708697 3 6 0 1.142510 -1.360182 0.090016 4 6 0 0.736313 -0.776806 1.424382 5 6 0 0.735820 0.775110 1.425226 6 6 0 1.141734 1.360239 0.091524 7 1 0 2.641300 1.247739 -1.454139 8 1 0 2.641851 -1.245100 -1.455657 9 1 0 1.005276 -2.435956 -0.010325 10 1 0 -0.244999 -1.171432 1.726938 11 1 0 -0.245758 1.168757 1.728197 12 1 0 1.004070 2.436087 -0.007466 13 1 0 1.449511 1.140976 2.181609 14 1 0 1.450285 -1.143038 2.180324 15 6 0 -0.698412 0.696284 -0.993640 16 6 0 -0.698355 -0.695564 -0.994185 17 6 0 -2.373573 -0.000259 0.383849 18 1 0 -0.439132 -1.382331 -1.780113 19 1 0 -2.211232 -0.000546 1.468582 20 1 0 -0.439390 1.383586 -1.779179 21 8 0 -1.744275 1.153690 -0.185763 22 8 0 -1.743986 -1.153715 -0.186466 23 1 0 -3.438666 -0.000314 0.115408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063793 1.0591900 0.9899294 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 656.2978519041 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= 8.95D-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\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3LYP-TS-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 -0.006237 0.000007 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813288 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.008257548 0.006040342 0.001194883 2 6 -0.008249869 -0.006043660 0.001198323 3 6 0.008639510 -0.000588901 -0.003664768 4 6 -0.000207036 0.002881116 0.004852954 5 6 -0.000203674 -0.002872361 0.004857532 6 6 0.008635376 0.000587023 -0.003668055 7 1 0.000582164 -0.000240863 -0.001146148 8 1 0.000580892 0.000239758 -0.001144954 9 1 -0.002391384 0.000228094 0.000485483 10 1 -0.003320963 0.000533446 -0.001795989 11 1 -0.003324466 -0.000545258 -0.001797875 12 1 -0.002387767 -0.000226021 0.000481966 13 1 0.001505391 0.000582134 -0.001408643 14 1 0.001506225 -0.000581662 -0.001407012 15 6 -0.000810145 -0.009547478 0.009116967 16 6 -0.000825062 0.009555462 0.009109479 17 6 -0.007249282 -0.000005688 -0.007830811 18 1 0.001644127 -0.002793089 -0.004257100 19 1 0.003950976 0.000006549 0.000136062 20 1 0.001635561 0.002789109 -0.004253182 21 8 0.004058882 0.005744956 -0.001400714 22 8 0.004061680 -0.005744156 -0.001398276 23 1 0.000426413 0.000001148 0.003739877 ------------------------------------------------------------------- Cartesian Forces: Max 0.009555462 RMS 0.004100244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005748930 RMS 0.001408322 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00056 0.00208 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03321 0.03726 Eigenvalues --- 0.04171 0.04290 0.04731 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12729 0.15492 0.16236 Eigenvalues --- 0.16921 0.18902 0.23091 0.23912 0.25535 Eigenvalues --- 0.26075 0.27577 0.28269 0.29837 0.30386 Eigenvalues --- 0.31002 0.32080 0.33289 0.33983 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40712 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.55582 -0.55565 -0.18273 0.18264 0.14317 D83 R19 D73 D75 D14 1 -0.14313 0.13455 -0.11447 0.11444 -0.11014 RFO step: Lambda0=7.648405369D-04 Lambda=-3.68844254D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752512 RMS(Int)= 0.00035373 Iteration 2 RMS(Cart)= 0.00034750 RMS(Int)= 0.00016664 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R2 2.62416 0.00575 0.00000 -0.00476 -0.00489 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62414 0.00575 0.00000 -0.00473 -0.00486 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85709 0.00125 0.00000 0.00510 0.00514 2.86223 R7 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R8 4.22809 0.00084 0.00000 0.12815 0.12828 4.35637 R9 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R10 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R11 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R12 2.85712 0.00125 0.00000 0.00508 0.00512 2.86224 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R14 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R15 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R16 4.22748 0.00084 0.00000 0.12848 0.12862 4.35610 R17 4.35203 0.00153 0.00000 0.07321 0.07320 4.42523 R18 4.34956 0.00153 0.00000 0.07400 0.07400 4.42355 R19 2.63021 0.00240 0.00000 -0.00818 -0.00776 2.62245 R20 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R21 2.64272 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R22 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R23 2.64268 -0.00220 0.00000 -0.01143 -0.01143 2.63125 R24 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R25 2.70704 -0.00401 0.00000 -0.01494 -0.01505 2.69199 R26 2.70706 -0.00401 0.00000 -0.01495 -0.01507 2.69200 R27 2.07568 -0.00055 0.00000 0.00031 0.00031 2.07599 A1 2.06413 -0.00015 0.00000 0.00347 0.00334 2.06747 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A4 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06749 A5 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A6 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A7 2.09880 -0.00030 0.00000 0.00092 0.00116 2.09996 A8 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08145 A9 1.70010 0.00291 0.00000 0.02261 0.02248 1.72258 A10 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A11 1.66294 -0.00130 0.00000 -0.02528 -0.02524 1.63769 A12 1.71640 0.00018 0.00000 0.01639 0.01662 1.73302 A13 1.96754 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A14 1.92194 -0.00001 0.00000 -0.00739 -0.00714 1.91480 A15 1.87864 0.00009 0.00000 -0.00034 -0.00037 1.87827 A16 1.93722 0.00030 0.00000 0.01024 0.01011 1.94733 A17 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A18 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A19 1.96757 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A20 1.93720 0.00030 0.00000 0.01026 0.01012 1.94732 A21 1.90926 0.00015 0.00000 -0.00233 -0.00217 1.90710 A22 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A23 1.87862 0.00009 0.00000 -0.00033 -0.00037 1.87825 A24 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A25 2.09877 -0.00030 0.00000 0.00095 0.00118 2.09995 A26 2.09356 -0.00069 0.00000 -0.01167 -0.01210 2.08146 A27 1.70012 0.00292 0.00000 0.02258 0.02245 1.72257 A28 2.01366 0.00020 0.00000 0.00483 0.00493 2.01859 A29 1.66313 -0.00130 0.00000 -0.02536 -0.02532 1.63781 A30 1.71643 0.00018 0.00000 0.01634 0.01656 1.73299 A31 2.15118 0.00000 0.00000 0.00520 0.00503 2.15621 A32 2.15205 0.00000 0.00000 0.00493 0.00475 2.15681 A33 1.87229 -0.00033 0.00000 -0.00656 -0.00654 1.86575 A34 1.53731 0.00144 0.00000 0.00830 0.00781 1.54512 A35 1.81096 0.00233 0.00000 0.03134 0.03126 1.84223 A36 2.26373 -0.00235 0.00000 -0.03650 -0.03632 2.22741 A37 1.90428 -0.00096 0.00000 -0.00062 -0.00085 1.90342 A38 1.97475 0.00161 0.00000 0.02148 0.02100 1.99575 A39 1.87223 -0.00033 0.00000 -0.00649 -0.00648 1.86576 A40 1.53691 0.00145 0.00000 0.00854 0.00804 1.54495 A41 1.81109 0.00233 0.00000 0.03134 0.03127 1.84236 A42 2.26386 -0.00235 0.00000 -0.03660 -0.03641 2.22745 A43 1.90430 -0.00095 0.00000 -0.00064 -0.00089 1.90341 A44 1.97482 0.00161 0.00000 0.02143 0.02094 1.99575 A45 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A46 1.90548 -0.00011 0.00000 0.01088 0.01093 1.91642 A47 1.96625 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A48 1.87260 0.00166 0.00000 0.00327 0.00293 1.87554 A49 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A50 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A51 1.06623 -0.00019 0.00000 -0.00775 -0.00783 1.05840 A52 1.81053 -0.00015 0.00000 -0.00263 -0.00262 1.80792 A53 1.81091 -0.00015 0.00000 -0.00275 -0.00275 1.80816 A54 1.87001 0.00008 0.00000 -0.00300 -0.00316 1.86685 A55 1.87001 0.00008 0.00000 -0.00300 -0.00315 1.86686 D1 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00006 D2 2.93769 -0.00118 0.00000 -0.03705 -0.03721 2.90048 D3 -2.93788 0.00118 0.00000 0.03716 0.03732 -2.90057 D4 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D5 0.60680 0.00163 0.00000 -0.00766 -0.00754 0.59926 D6 -2.96563 -0.00042 0.00000 -0.02214 -0.02186 -2.98749 D7 -1.14851 0.00144 0.00000 0.00815 0.00827 -1.14025 D8 -2.74001 0.00045 0.00000 -0.04462 -0.04461 -2.78461 D9 -0.02926 -0.00160 0.00000 -0.05910 -0.05892 -0.08818 D10 1.78786 0.00026 0.00000 -0.02881 -0.02880 1.75906 D11 -0.60666 -0.00163 0.00000 0.00758 0.00746 -0.59921 D12 2.96550 0.00042 0.00000 0.02224 0.02196 2.98746 D13 1.14843 -0.00144 0.00000 -0.00813 -0.00825 1.14018 D14 2.74009 -0.00045 0.00000 0.04456 0.04454 2.78463 D15 0.02906 0.00160 0.00000 0.05922 0.05904 0.08811 D16 -1.78801 -0.00026 0.00000 0.02885 0.02883 -1.75918 D17 0.57581 0.00147 0.00000 -0.00836 -0.00824 0.56757 D18 2.74968 0.00157 0.00000 -0.00067 -0.00068 2.74900 D19 -1.53131 0.00147 0.00000 -0.00515 -0.00510 -1.53641 D20 -2.97759 -0.00069 0.00000 -0.02625 -0.02623 -3.00382 D21 -0.80372 -0.00059 0.00000 -0.01855 -0.01867 -0.82240 D22 1.19848 -0.00070 0.00000 -0.02304 -0.02310 1.17538 D23 -1.20022 -0.00110 0.00000 -0.01964 -0.01942 -1.21965 D24 0.97364 -0.00100 0.00000 -0.01194 -0.01186 0.96178 D25 2.97584 -0.00111 0.00000 -0.01643 -0.01628 2.95956 D26 -0.99939 0.00104 0.00000 0.01167 0.01153 -0.98787 D27 1.29077 -0.00100 0.00000 -0.02575 -0.02580 1.26497 D28 -3.01373 0.00118 0.00000 0.00068 0.00076 -3.01297 D29 1.12087 0.00101 0.00000 0.01158 0.01134 1.13221 D30 -2.87215 -0.00103 0.00000 -0.02584 -0.02598 -2.89813 D31 -0.89346 0.00115 0.00000 0.00059 0.00058 -0.89289 D32 -3.12636 0.00097 0.00000 0.01409 0.01376 -3.11261 D33 -0.83620 -0.00107 0.00000 -0.02333 -0.02357 -0.85977 D34 1.14249 0.00111 0.00000 0.00310 0.00299 1.14548 D35 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D36 2.16545 -0.00007 0.00000 -0.00199 -0.00190 2.16355 D37 -2.08958 0.00004 0.00000 0.00210 0.00215 -2.08743 D38 -2.16554 0.00007 0.00000 0.00199 0.00190 -2.16364 D39 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D40 2.02814 0.00011 0.00000 0.00408 0.00404 2.03218 D41 2.08945 -0.00004 0.00000 -0.00209 -0.00213 2.08731 D42 -2.02822 -0.00011 0.00000 -0.00408 -0.00404 -2.03226 D43 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D44 -1.74737 -0.00017 0.00000 -0.02722 -0.02726 -1.77463 D45 0.44384 -0.00046 0.00000 -0.02538 -0.02561 0.41823 D46 2.51182 -0.00020 0.00000 -0.02299 -0.02310 2.48872 D47 -0.57575 -0.00147 0.00000 0.00837 0.00825 -0.56750 D48 2.97790 0.00069 0.00000 0.02608 0.02607 3.00396 D49 1.20042 0.00110 0.00000 0.01957 0.01935 1.21977 D50 -2.74964 -0.00157 0.00000 0.00068 0.00069 -2.74895 D51 0.80401 0.00059 0.00000 0.01838 0.01851 0.82252 D52 -0.97347 0.00100 0.00000 0.01187 0.01179 -0.96168 D53 1.53137 -0.00147 0.00000 0.00516 0.00511 1.53648 D54 -1.19817 0.00070 0.00000 0.02286 0.02292 -1.17524 D55 -2.97565 0.00111 0.00000 0.01635 0.01621 -2.95944 D56 -0.44436 0.00046 0.00000 0.02560 0.02583 -0.41853 D57 1.74690 0.00017 0.00000 0.02744 0.02747 1.77437 D58 -2.51231 0.00020 0.00000 0.02321 0.02332 -2.48900 D59 1.00001 -0.00104 0.00000 -0.01183 -0.01169 0.98832 D60 -1.29019 0.00100 0.00000 0.02560 0.02565 -1.26454 D61 3.01429 -0.00118 0.00000 -0.00084 -0.00092 3.01337 D62 -1.12026 -0.00101 0.00000 -0.01174 -0.01151 -1.13177 D63 2.87272 0.00103 0.00000 0.02568 0.02583 2.89855 D64 0.89401 -0.00115 0.00000 -0.00075 -0.00074 0.89327 D65 3.12698 -0.00097 0.00000 -0.01425 -0.01392 3.11306 D66 0.83679 0.00107 0.00000 0.02318 0.02341 0.86020 D67 -1.14193 -0.00111 0.00000 -0.00326 -0.00315 -1.14508 D68 -0.48434 0.00060 0.00000 0.03141 0.03140 -0.45294 D69 1.23163 0.00047 0.00000 0.02832 0.02832 1.25995 D70 0.48464 -0.00060 0.00000 -0.03154 -0.03152 0.45311 D71 -1.23072 -0.00048 0.00000 -0.02865 -0.02865 -1.25936 D72 -0.00034 0.00000 0.00000 0.00010 0.00010 -0.00024 D73 -1.78484 -0.00053 0.00000 0.01241 0.01238 -1.77246 D74 1.95105 0.00209 0.00000 0.03290 0.03272 1.98378 D75 1.78473 0.00053 0.00000 -0.01257 -0.01253 1.77220 D76 0.00022 0.00000 0.00000 -0.00026 -0.00025 -0.00003 D77 -2.54707 0.00262 0.00000 0.02023 0.02009 -2.52697 D78 -1.95160 -0.00209 0.00000 -0.03268 -0.03250 -1.98410 D79 2.54708 -0.00262 0.00000 -0.02036 -0.02022 2.52686 D80 -0.00021 0.00000 0.00000 0.00013 0.00013 -0.00008 D81 -1.94288 0.00021 0.00000 0.01919 0.01912 -1.92376 D82 0.04860 0.00057 0.00000 0.02678 0.02680 0.07540 D83 2.70225 -0.00289 0.00000 -0.00995 -0.01047 2.69179 D84 1.94322 -0.00021 0.00000 -0.01933 -0.01925 1.92396 D85 -0.04827 -0.00057 0.00000 -0.02698 -0.02700 -0.07527 D86 -2.70230 0.00289 0.00000 0.01007 0.01059 -2.69172 D87 -1.57201 -0.00081 0.00000 -0.00360 -0.00357 -1.57558 D88 -0.47079 -0.00105 0.00000 -0.01247 -0.01251 -0.48330 D89 0.47018 0.00106 0.00000 0.01269 0.01273 0.48291 D90 1.57139 0.00082 0.00000 0.00382 0.00379 1.57519 D91 2.59068 0.00012 0.00000 0.00454 0.00458 2.59526 D92 -2.59129 -0.00012 0.00000 -0.00433 -0.00436 -2.59565 D93 1.98559 -0.00027 0.00000 -0.02244 -0.02246 1.96313 D94 -0.07732 -0.00102 0.00000 -0.04308 -0.04325 -0.12057 D95 -2.14090 -0.00278 0.00000 -0.06254 -0.06260 -2.20350 D96 -1.98569 0.00028 0.00000 0.02251 0.02253 -1.96317 D97 0.07719 0.00102 0.00000 0.04316 0.04333 0.12052 D98 2.14078 0.00278 0.00000 0.06261 0.06268 2.20345 Item Value Threshold Converged? Maximum Force 0.005749 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117888 0.001800 NO RMS Displacement 0.027484 0.001200 NO Predicted change in Energy=-1.624661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111459 -0.704311 -0.658044 2 6 0 -2.111790 0.702745 -0.658924 3 6 0 -1.170380 1.363932 0.114213 4 6 0 -0.721405 0.779988 1.437663 5 6 0 -0.720963 -0.778266 1.438586 6 6 0 -1.169681 -1.364068 0.115864 7 1 0 -2.676858 -1.245657 -1.414070 8 1 0 -2.677429 1.242876 -1.415639 9 1 0 -1.062143 2.442904 0.013897 10 1 0 0.261595 1.183288 1.705022 11 1 0 0.262277 -1.180682 1.706392 12 1 0 -1.060940 -2.443117 0.016925 13 1 0 -1.410385 -1.140621 2.213745 14 1 0 -1.411074 1.142874 2.212355 15 6 0 0.731477 -0.694262 -1.002470 16 6 0 0.731316 0.693481 -1.003114 17 6 0 2.415448 0.000416 0.341829 18 1 0 0.454896 1.350528 -1.810416 19 1 0 2.263943 0.000840 1.429103 20 1 0 0.455177 -1.352091 -1.809177 21 8 0 1.797941 -1.148436 -0.231004 22 8 0 1.797612 1.148608 -0.231979 23 1 0 3.489019 0.000472 0.108819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407056 0.000000 3 C 2.399924 1.386059 0.000000 4 C 2.920169 2.516906 1.514625 0.000000 5 C 2.516904 2.920161 2.558310 1.558254 0.000000 6 C 1.386059 2.399912 2.728000 2.558336 1.514630 7 H 1.088259 2.164675 3.378621 4.007421 3.490219 8 H 2.164673 1.088259 2.150883 3.490219 4.007415 9 H 3.384897 2.140701 1.089018 2.215514 3.538655 10 H 3.844281 3.384097 2.147989 1.095636 2.210000 11 H 3.384097 3.844244 3.326049 2.209994 1.095637 12 H 2.140706 3.384893 3.809864 3.538671 2.215499 13 H 2.988151 3.484565 3.276953 2.183057 1.098852 14 H 3.484512 2.988137 2.123441 1.098853 2.183060 15 C 2.863741 3.186505 3.016654 3.199770 2.841723 16 C 3.186575 2.863879 2.305292 2.841703 3.199539 17 C 4.689271 4.689419 3.843065 3.412980 3.412666 18 H 3.483748 2.886769 2.519107 3.501316 4.058376 19 H 4.898730 4.898935 3.921929 3.085360 3.084924 20 H 2.886580 3.483497 3.703869 4.058581 3.501506 21 O 3.957653 4.346951 3.904113 3.584742 3.044575 22 O 4.346915 3.957840 2.995862 3.044508 3.584250 23 H 5.696503 5.696637 4.854797 4.483429 4.483153 6 7 8 9 10 6 C 0.000000 7 H 2.150884 0.000000 8 H 3.378604 2.488534 0.000000 9 H 3.809855 4.272221 2.468357 0.000000 10 H 3.326108 4.925750 4.287183 2.489743 0.000000 11 H 2.148002 4.287193 4.925707 4.212957 2.363971 12 H 1.089018 2.468369 4.272215 4.886022 4.213025 13 H 2.123434 3.843960 4.523151 4.219272 2.907726 14 H 3.276935 4.523080 3.843956 2.577799 1.748382 15 C 2.305149 3.477096 3.942569 3.753916 3.328137 16 C 3.016522 3.942688 3.477291 2.703939 2.791872 17 C 3.842658 5.528784 5.528995 4.262268 2.810083 18 H 3.703894 4.087193 3.158939 2.612051 3.524718 19 H 3.921395 5.835143 5.835440 4.362263 2.341733 20 H 2.519144 3.158652 4.086801 4.475248 4.337651 21 O 2.995596 4.629570 5.210630 4.597585 3.397867 22 O 3.903762 5.210635 4.629895 3.148628 2.472352 23 H 4.854431 6.472253 6.472450 5.166000 3.789879 11 12 13 14 15 11 H 0.000000 12 H 2.489768 0.000000 13 H 1.748374 2.577717 0.000000 14 H 2.907751 4.219223 2.283496 0.000000 15 C 2.791897 2.703779 3.889839 4.277931 0.000000 16 C 3.327749 3.753786 4.277733 3.889863 1.387743 17 C 2.809479 4.261653 4.409425 4.409801 2.263951 18 H 4.337288 4.475341 5.087138 4.439330 2.215951 19 H 2.340844 4.361424 3.926739 3.927273 2.957053 20 H 3.525028 2.612202 4.439476 5.087285 1.076966 21 O 2.472410 3.148154 4.033636 4.638738 1.392401 22 O 3.397077 4.597147 4.638252 4.033667 2.264171 23 H 3.789358 5.165433 5.453161 5.453518 3.053139 16 17 18 19 20 16 C 0.000000 17 C 2.263959 0.000000 18 H 1.076965 3.209162 0.000000 19 H 2.957089 1.097779 3.948264 0.000000 20 H 2.215932 3.209168 2.702619 3.948229 0.000000 21 O 2.264178 1.424539 3.247019 2.072185 2.082095 22 O 1.392400 1.424543 2.082095 2.072204 3.247026 23 H 3.053127 1.098567 3.835624 1.801100 3.835666 21 22 23 21 O 0.000000 22 O 2.297045 0.000000 23 H 2.072490 2.072490 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103510 0.704009 -0.716183 2 6 0 2.103724 -0.703047 -0.716728 3 6 0 1.183801 -1.363978 0.082066 4 6 0 0.771283 -0.779683 1.417176 5 6 0 0.770970 0.778571 1.417730 6 6 0 1.183327 1.364021 0.083071 7 1 0 2.648024 1.245131 -1.487543 8 1 0 2.648387 -1.243402 -1.488522 9 1 0 1.072786 -2.442967 -0.014985 10 1 0 -0.204050 -1.182847 1.711457 11 1 0 -0.204539 1.181124 1.712270 12 1 0 1.071988 2.443054 -0.013115 13 1 0 1.481390 1.141064 2.173626 14 1 0 1.481890 -1.142432 2.172774 15 6 0 -0.747794 0.694083 -0.982605 16 6 0 -0.747742 -0.693660 -0.982915 17 6 0 -2.394357 -0.000147 0.407484 18 1 0 -0.493583 -1.350922 -1.797326 19 1 0 -2.213127 -0.000319 1.490201 20 1 0 -0.493651 1.351697 -1.796738 21 8 0 -1.792697 1.148521 -0.182328 22 8 0 -1.792546 -1.148523 -0.182752 23 1 0 -3.473907 -0.000182 0.203968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098004 1.0247785 0.9593553 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 652.1151973652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3LYP-TS-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000094 -0.005304 0.000024 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546828 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.001320756 0.000252410 -0.000002505 2 6 -0.001317393 -0.000250982 -0.000001453 3 6 0.000987918 0.000056769 -0.000511092 4 6 -0.000470421 -0.000035657 0.000446790 5 6 -0.000469547 0.000036715 0.000448999 6 6 0.000988566 -0.000059385 -0.000510526 7 1 -0.000001733 0.000009049 -0.000053557 8 1 -0.000001987 -0.000008922 -0.000053228 9 1 -0.000296513 0.000081998 0.000329393 10 1 -0.000230328 0.000220650 -0.000408767 11 1 -0.000232861 -0.000224941 -0.000409412 12 1 -0.000296166 -0.000081624 0.000327887 13 1 0.000004948 0.000012820 0.000041720 14 1 0.000004653 -0.000012614 0.000041817 15 6 -0.000532943 -0.001379147 0.001108826 16 6 -0.000532587 0.001381023 0.001103145 17 6 0.000131991 -0.000000525 -0.000640917 18 1 0.000291812 -0.000357771 -0.000552699 19 1 0.000251652 0.000003469 0.000344395 20 1 0.000290684 0.000356059 -0.000552238 21 8 0.001351182 0.000042071 -0.000356292 22 8 0.001350361 -0.000041428 -0.000355805 23 1 0.000049469 -0.000000035 0.000215520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381023 RMS 0.000542586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012972 RMS 0.000248778 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04127 0.04286 0.04728 0.05038 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18890 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32068 0.33290 0.33976 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40704 0.40977 0.43199 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.55808 -0.55800 -0.18006 0.17996 0.14550 D83 R19 D73 D75 D11 1 -0.14543 0.13254 -0.11209 0.11204 -0.10535 RFO step: Lambda0=3.090674327D-06 Lambda=-2.23743006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861010 RMS(Int)= 0.00007873 Iteration 2 RMS(Cart)= 0.00007067 RMS(Int)= 0.00004479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66084 R2 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00046 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00074 0.00071 2.86293 R7 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35637 0.00064 0.00000 0.02333 0.02335 4.37972 R9 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R10 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R11 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R12 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35610 0.00064 0.00000 0.02356 0.02359 4.37969 R17 4.42523 0.00052 0.00000 -0.00193 -0.00194 4.42329 R18 4.42355 0.00052 0.00000 -0.00051 -0.00052 4.42303 R19 2.62245 0.00089 0.00000 0.00197 0.00205 2.62451 R20 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R21 2.63126 0.00053 0.00000 0.00102 0.00109 2.63235 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63125 0.00053 0.00000 0.00103 0.00110 2.63235 R24 2.07450 0.00027 0.00000 0.00177 0.00180 2.07630 R25 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69276 R26 2.69200 -0.00013 0.00000 0.00079 0.00076 2.69276 R27 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 A1 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09916 0.00008 0.00000 0.00009 0.00010 2.09926 A4 2.06749 -0.00010 0.00000 0.00026 0.00026 2.06774 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00009 0.00010 2.09926 A7 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A8 2.08145 -0.00005 0.00000 -0.00065 -0.00069 2.08076 A9 1.72258 0.00058 0.00000 0.00438 0.00439 1.72697 A10 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A11 1.63769 -0.00025 0.00000 -0.00355 -0.00357 1.63412 A12 1.73302 0.00002 0.00000 0.00628 0.00627 1.73929 A13 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A14 1.91480 0.00000 0.00000 -0.00490 -0.00493 1.90987 A15 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A16 1.94733 -0.00006 0.00000 0.00253 0.00254 1.94986 A17 1.90710 0.00000 0.00000 0.00003 0.00001 1.90712 A18 1.84368 0.00003 0.00000 0.00025 0.00027 1.84394 A19 1.96726 0.00007 0.00000 0.00049 0.00050 1.96776 A20 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94987 A21 1.90710 0.00000 0.00000 0.00003 0.00001 1.90711 A22 1.91481 0.00000 0.00000 -0.00493 -0.00496 1.90986 A23 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A24 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A25 2.09995 -0.00011 0.00000 -0.00061 -0.00062 2.09934 A26 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08077 A27 1.72257 0.00058 0.00000 0.00437 0.00439 1.72696 A28 2.01859 0.00000 0.00000 -0.00181 -0.00180 2.01679 A29 1.63781 -0.00025 0.00000 -0.00363 -0.00365 1.63416 A30 1.73299 0.00002 0.00000 0.00629 0.00629 1.73928 A31 2.15621 0.00021 0.00000 -0.00149 -0.00151 2.15470 A32 2.15681 0.00021 0.00000 -0.00199 -0.00202 2.15479 A33 1.86575 -0.00010 0.00000 -0.00145 -0.00145 1.86430 A34 1.54512 0.00016 0.00000 -0.00008 -0.00012 1.54500 A35 1.84223 0.00054 0.00000 0.01956 0.01959 1.86182 A36 2.22741 -0.00024 0.00000 -0.00792 -0.00792 2.21949 A37 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A38 1.99575 0.00010 0.00000 -0.00081 -0.00087 1.99488 A39 1.86576 -0.00010 0.00000 -0.00144 -0.00145 1.86431 A40 1.54495 0.00016 0.00000 0.00006 0.00002 1.54497 A41 1.84236 0.00054 0.00000 0.01949 0.01953 1.86189 A42 2.22745 -0.00024 0.00000 -0.00796 -0.00796 2.21949 A43 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A44 1.99575 0.00010 0.00000 -0.00082 -0.00089 1.99487 A45 1.91639 -0.00023 0.00000 0.00261 0.00273 1.91912 A46 1.91642 -0.00023 0.00000 0.00259 0.00271 1.91913 A47 1.92298 0.00018 0.00000 -0.00303 -0.00309 1.91988 A48 1.87554 0.00038 0.00000 -0.00168 -0.00192 1.87362 A49 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A50 1.91597 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A51 1.05840 -0.00018 0.00000 0.00294 0.00293 1.06133 A52 1.80792 0.00013 0.00000 0.01476 0.01472 1.82264 A53 1.80816 0.00013 0.00000 0.01456 0.01452 1.82268 A54 1.86685 -0.00004 0.00000 -0.00116 -0.00139 1.86546 A55 1.86686 -0.00004 0.00000 -0.00117 -0.00140 1.86546 D1 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D2 2.90048 -0.00009 0.00000 -0.00125 -0.00125 2.89923 D3 -2.90057 0.00009 0.00000 0.00133 0.00133 -2.89923 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 0.59926 0.00025 0.00000 -0.00047 -0.00047 0.59879 D6 -2.98749 -0.00015 0.00000 -0.00872 -0.00872 -2.99620 D7 -1.14025 0.00022 0.00000 0.00129 0.00130 -1.13895 D8 -2.78461 0.00015 0.00000 -0.00184 -0.00184 -2.78646 D9 -0.08818 -0.00025 0.00000 -0.01009 -0.01009 -0.09827 D10 1.75906 0.00012 0.00000 -0.00008 -0.00007 1.75899 D11 -0.59921 -0.00025 0.00000 0.00040 0.00041 -0.59880 D12 2.98746 0.00015 0.00000 0.00874 0.00874 2.99620 D13 1.14018 -0.00022 0.00000 -0.00126 -0.00127 1.13891 D14 2.78463 -0.00015 0.00000 0.00183 0.00184 2.78646 D15 0.08811 0.00025 0.00000 0.01017 0.01017 0.09828 D16 -1.75918 -0.00012 0.00000 0.00017 0.00016 -1.75901 D17 0.56757 0.00029 0.00000 -0.00040 -0.00040 0.56717 D18 2.74900 0.00025 0.00000 -0.00045 -0.00046 2.74853 D19 -1.53641 0.00027 0.00000 -0.00181 -0.00181 -1.53822 D20 -3.00382 -0.00011 0.00000 -0.00818 -0.00818 -3.01200 D21 -0.82240 -0.00014 0.00000 -0.00823 -0.00824 -0.83063 D22 1.17538 -0.00012 0.00000 -0.00959 -0.00959 1.16580 D23 -1.21965 -0.00022 0.00000 -0.00324 -0.00325 -1.22290 D24 0.96178 -0.00025 0.00000 -0.00330 -0.00331 0.95847 D25 2.95956 -0.00023 0.00000 -0.00465 -0.00466 2.95490 D26 -0.98787 0.00011 0.00000 0.00160 0.00160 -0.98626 D27 1.26497 -0.00010 0.00000 -0.00718 -0.00718 1.25779 D28 -3.01297 0.00010 0.00000 -0.00606 -0.00604 -3.01900 D29 1.13221 0.00004 0.00000 0.00094 0.00093 1.13314 D30 -2.89813 -0.00017 0.00000 -0.00784 -0.00786 -2.90599 D31 -0.89289 0.00003 0.00000 -0.00672 -0.00672 -0.89960 D32 -3.11261 -0.00001 0.00000 -0.00073 -0.00075 -3.11336 D33 -0.85977 -0.00022 0.00000 -0.00951 -0.00954 -0.86930 D34 1.14548 -0.00002 0.00000 -0.00839 -0.00839 1.13708 D35 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00001 D36 2.16355 0.00000 0.00000 -0.00412 -0.00415 2.15940 D37 -2.08743 0.00000 0.00000 -0.00227 -0.00229 -2.08971 D38 -2.16364 0.00000 0.00000 0.00421 0.00424 -2.15940 D39 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D40 2.03218 0.00000 0.00000 0.00188 0.00189 2.03407 D41 2.08731 0.00000 0.00000 0.00240 0.00241 2.08973 D42 -2.03226 0.00000 0.00000 -0.00179 -0.00180 -2.03407 D43 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D44 -1.77463 -0.00015 0.00000 -0.00486 -0.00482 -1.77946 D45 0.41823 -0.00011 0.00000 -0.00601 -0.00599 0.41224 D46 2.48872 -0.00013 0.00000 -0.00447 -0.00445 2.48427 D47 -0.56750 -0.00029 0.00000 0.00033 0.00033 -0.56717 D48 3.00396 0.00011 0.00000 0.00803 0.00803 3.01199 D49 1.21977 0.00022 0.00000 0.00311 0.00313 1.22289 D50 -2.74895 -0.00025 0.00000 0.00040 0.00041 -2.74854 D51 0.82252 0.00014 0.00000 0.00810 0.00811 0.83063 D52 -0.96168 0.00025 0.00000 0.00319 0.00320 -0.95847 D53 1.53648 -0.00027 0.00000 0.00174 0.00174 1.53821 D54 -1.17524 0.00012 0.00000 0.00944 0.00944 -1.16581 D55 -2.95944 0.00023 0.00000 0.00452 0.00453 -2.95491 D56 -0.41853 0.00011 0.00000 0.00627 0.00624 -0.41228 D57 1.77437 0.00015 0.00000 0.00508 0.00504 1.77942 D58 -2.48900 0.00013 0.00000 0.00471 0.00468 -2.48431 D59 0.98832 -0.00011 0.00000 -0.00194 -0.00195 0.98638 D60 -1.26454 0.00010 0.00000 0.00684 0.00685 -1.25769 D61 3.01337 -0.00010 0.00000 0.00574 0.00572 3.01909 D62 -1.13177 -0.00004 0.00000 -0.00127 -0.00126 -1.13303 D63 2.89855 0.00017 0.00000 0.00752 0.00754 2.90609 D64 0.89327 -0.00003 0.00000 0.00641 0.00641 0.89968 D65 3.11306 0.00001 0.00000 0.00039 0.00041 3.11347 D66 0.86020 0.00022 0.00000 0.00917 0.00920 0.86940 D67 -1.14508 0.00002 0.00000 0.00807 0.00807 -1.13701 D68 -0.45294 0.00013 0.00000 0.00672 0.00669 -0.44625 D69 1.25995 0.00019 0.00000 0.01620 0.01621 1.27616 D70 0.45311 -0.00014 0.00000 -0.00687 -0.00684 0.44627 D71 -1.25936 -0.00019 0.00000 -0.01669 -0.01671 -1.27607 D72 -0.00024 0.00000 0.00000 0.00018 0.00018 -0.00006 D73 -1.77246 -0.00001 0.00000 0.00505 0.00506 -1.76740 D74 1.98378 0.00049 0.00000 0.02172 0.02173 2.00551 D75 1.77220 0.00001 0.00000 -0.00486 -0.00487 1.76732 D76 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D77 -2.52697 0.00050 0.00000 0.01668 0.01668 -2.51029 D78 -1.98410 -0.00049 0.00000 -0.02143 -0.02145 -2.00555 D79 2.52686 -0.00050 0.00000 -0.01657 -0.01657 2.51029 D80 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00002 D81 -1.92376 0.00006 0.00000 0.01639 0.01634 -1.90743 D82 0.07540 0.00013 0.00000 0.02426 0.02426 0.09967 D83 2.69179 -0.00041 0.00000 0.00733 0.00729 2.69908 D84 1.92396 -0.00006 0.00000 -0.01659 -0.01653 1.90743 D85 -0.07527 -0.00013 0.00000 -0.02442 -0.02443 -0.09970 D86 -2.69172 0.00041 0.00000 -0.00740 -0.00736 -2.69908 D87 -1.57558 -0.00002 0.00000 -0.00404 -0.00404 -1.57962 D88 -0.48330 -0.00017 0.00000 0.00332 0.00346 -0.47984 D89 0.48291 0.00017 0.00000 -0.00297 -0.00311 0.47979 D90 1.57519 0.00002 0.00000 0.00440 0.00439 1.57958 D91 2.59526 0.00007 0.00000 -0.00351 -0.00358 2.59168 D92 -2.59565 -0.00007 0.00000 0.00385 0.00393 -2.59172 D93 1.96313 -0.00043 0.00000 -0.03532 -0.03528 1.92785 D94 -0.12057 -0.00025 0.00000 -0.03893 -0.03895 -0.15952 D95 -2.20350 -0.00038 0.00000 -0.03755 -0.03749 -2.24099 D96 -1.96317 0.00043 0.00000 0.03537 0.03533 -1.92784 D97 0.12052 0.00025 0.00000 0.03899 0.03901 0.15953 D98 2.20345 0.00038 0.00000 0.03761 0.03755 2.24100 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043507 0.001800 NO RMS Displacement 0.008596 0.001200 NO Predicted change in Energy=-1.122292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118937 -0.704771 -0.655613 2 6 0 -2.119207 0.703284 -0.656444 3 6 0 -1.176883 1.364830 0.115710 4 6 0 -0.726442 0.779981 1.438691 5 6 0 -0.726152 -0.778445 1.439613 6 6 0 -1.176365 -1.365038 0.117326 7 1 0 -2.684419 -1.245488 -1.412105 8 1 0 -2.684890 1.242886 -1.413580 9 1 0 -1.075120 2.444956 0.020592 10 1 0 0.256899 1.185717 1.700524 11 1 0 0.257341 -1.183509 1.701919 12 1 0 -1.074188 -2.445237 0.023493 13 1 0 -1.412987 -1.140768 2.217174 14 1 0 -1.413407 1.142972 2.215826 15 6 0 0.740002 -0.694836 -1.000610 16 6 0 0.739776 0.693994 -1.001381 17 6 0 2.426981 0.000595 0.338886 18 1 0 0.460424 1.344324 -1.813506 19 1 0 2.256772 0.001176 1.424352 20 1 0 0.460843 -1.346163 -1.812002 21 8 0 1.820964 -1.147869 -0.247837 22 8 0 1.820611 1.148210 -0.249131 23 1 0 3.504572 0.000642 0.127677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408055 0.000000 3 C 2.401178 1.386304 0.000000 4 C 2.920555 2.516996 1.515000 0.000000 5 C 2.516992 2.920544 2.559200 1.558426 0.000000 6 C 1.386300 2.401172 2.729868 2.559207 1.515000 7 H 1.088313 2.165225 3.379444 4.007897 3.490736 8 H 2.165223 1.088313 2.151206 3.490738 4.007886 9 H 3.386383 2.140541 1.089071 2.214661 3.539169 10 H 3.843166 3.381408 2.144632 1.095508 2.211875 11 H 3.381397 3.843155 3.326724 2.211879 1.095509 12 H 2.140539 3.386379 3.812566 3.539173 2.214661 13 H 2.990211 3.486682 3.278707 2.183267 1.098919 14 H 3.486702 2.990219 2.125006 1.098919 2.183270 15 C 2.879697 3.201291 3.027019 3.205578 2.848033 16 C 3.201302 2.879731 2.317648 2.848006 3.205537 17 C 4.706585 4.706621 3.859894 3.429445 3.429395 18 H 3.491791 2.899003 2.530428 3.507694 4.061636 19 H 4.896064 4.896106 3.919449 3.083230 3.083160 20 H 2.898945 3.491734 3.707789 4.061667 3.507744 21 O 3.985654 4.372490 3.928474 3.612514 3.077623 22 O 4.372505 3.985728 3.027375 3.077631 3.612459 23 H 5.721451 5.721489 4.876184 4.497511 4.497463 6 7 8 9 10 6 C 0.000000 7 H 2.151204 0.000000 8 H 3.379437 2.488375 0.000000 9 H 3.812566 4.273387 2.468436 0.000000 10 H 3.326726 4.924487 4.284278 2.486390 0.000000 11 H 2.144621 4.284266 4.924475 4.215220 2.369226 12 H 1.089071 2.468437 4.273382 4.890194 4.215217 13 H 2.125006 3.846969 4.525696 4.218595 2.909979 14 H 3.278720 4.525715 3.846978 2.574617 1.748509 15 C 2.317631 3.492736 3.956665 3.767734 3.326559 16 C 3.026997 3.956690 3.492782 2.721056 2.788414 17 C 3.859812 5.544827 5.544876 4.282631 2.822734 18 H 3.707806 4.093688 3.172259 2.633097 3.523490 19 H 3.919348 5.832240 5.832300 4.363956 2.340705 20 H 2.530438 3.172180 4.093599 4.482206 4.334726 21 O 3.027290 4.654409 5.232341 4.622527 3.418777 22 O 3.928431 5.232360 4.654508 3.184267 2.499551 23 H 4.876101 6.498260 6.498314 5.192275 3.798109 11 12 13 14 15 11 H 0.000000 12 H 2.486371 0.000000 13 H 1.748517 2.574619 0.000000 14 H 2.909985 4.218607 2.283741 0.000000 15 C 2.788446 2.721025 3.897224 4.284877 0.000000 16 C 3.326498 3.767705 4.284838 3.897204 1.388830 17 C 2.822641 4.282495 4.424482 4.424535 2.263575 18 H 4.334673 4.482228 5.092321 4.448291 2.212947 19 H 2.340566 4.363788 3.924250 3.924327 2.943716 20 H 3.523566 2.633122 4.448336 5.092348 1.077271 21 O 2.499548 3.184131 4.066297 4.666770 1.392977 22 O 3.418673 4.622451 4.666716 4.066314 2.264786 23 H 3.798021 5.192131 5.463626 5.463680 3.065872 16 17 18 19 20 16 C 0.000000 17 C 2.263576 0.000000 18 H 1.077271 3.210256 0.000000 19 H 2.943714 1.098730 3.938862 0.000000 20 H 2.212950 3.210261 2.690487 3.938867 0.000000 21 O 2.264786 1.424946 3.242439 2.075199 2.082273 22 O 1.392981 1.424945 2.082267 2.075203 3.242442 23 H 3.065877 1.098094 3.852338 1.799547 3.852340 21 22 23 21 O 0.000000 22 O 2.296080 0.000000 23 H 2.072348 2.072347 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110558 0.704115 -0.723590 2 6 0 2.110605 -0.703941 -0.723680 3 6 0 1.194084 -1.364932 0.079389 4 6 0 0.787464 -0.779315 1.416152 5 6 0 0.787421 0.779110 1.416255 6 6 0 1.194000 1.364936 0.079569 7 1 0 2.650938 1.244344 -1.498552 8 1 0 2.651014 -1.244031 -1.498719 9 1 0 1.089099 -2.445092 -0.011758 10 1 0 -0.186793 -1.184759 1.710389 11 1 0 -0.186859 1.184467 1.710538 12 1 0 1.088944 2.445102 -0.011429 13 1 0 1.499500 1.141736 2.170622 14 1 0 1.499557 -1.142005 2.170475 15 6 0 -0.758179 0.694445 -0.974402 16 6 0 -0.758172 -0.694384 -0.974441 17 6 0 -2.400304 -0.000016 0.420203 18 1 0 -0.505761 -1.345186 -1.794965 19 1 0 -2.194500 -0.000051 1.499486 20 1 0 -0.505757 1.345301 -1.794880 21 8 0 -1.813745 1.148045 -0.186738 22 8 0 -1.813754 -1.148036 -0.186822 23 1 0 -3.484256 -0.000005 0.244536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093562 1.0139412 0.9497317 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6368080989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3LYP-TS-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000139 -0.002117 0.000033 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665572 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039401 -0.000062188 0.000007423 2 6 0.000042544 0.000064278 0.000006797 3 6 -0.000353664 -0.000047312 -0.000026392 4 6 -0.000000322 -0.000014977 0.000017571 5 6 0.000000851 0.000014326 0.000016402 6 6 -0.000353451 0.000045438 -0.000026784 7 1 -0.000015508 -0.000006994 0.000024304 8 1 -0.000015755 0.000007315 0.000024613 9 1 0.000034307 -0.000005995 0.000011028 10 1 0.000011142 -0.000089375 0.000076213 11 1 0.000010066 0.000089991 0.000077692 12 1 0.000034283 0.000006050 0.000011264 13 1 -0.000023452 0.000002503 -0.000048557 14 1 -0.000024261 -0.000003422 -0.000048430 15 6 0.000281660 0.000242721 0.000054534 16 6 0.000284165 -0.000241517 0.000048329 17 6 0.000091608 -0.000000299 -0.000603888 18 1 -0.000051641 0.000005925 0.000045701 19 1 -0.000197419 0.000000300 -0.000114192 20 1 -0.000051460 -0.000006243 0.000046045 21 8 0.000165679 0.000157170 0.000213481 22 8 0.000162592 -0.000157840 0.000215849 23 1 -0.000071363 0.000000144 -0.000029001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603888 RMS 0.000133275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323807 RMS 0.000062084 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04200 0.00052 0.00119 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01822 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03725 Eigenvalues --- 0.04102 0.04284 0.04726 0.05030 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18877 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29810 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38803 0.38924 Eigenvalues --- 0.40702 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.56334 -0.56317 -0.17315 0.17304 0.14712 D83 R19 D73 D75 D5 1 -0.14704 0.13290 -0.11396 0.11384 0.10521 RFO step: Lambda0=2.381072653D-06 Lambda=-7.95975202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185699 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00006 0.00000 0.00042 0.00042 2.62015 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86293 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37972 0.00024 0.00000 -0.00236 -0.00236 4.37736 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R11 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R12 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R13 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R14 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37969 0.00024 0.00000 -0.00241 -0.00241 4.37728 R17 4.42329 0.00003 0.00000 0.01149 0.01150 4.43479 R18 4.42303 0.00003 0.00000 0.01182 0.01183 4.43485 R19 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R20 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R21 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R22 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R23 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R24 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R25 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69163 R26 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69163 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A2 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A3 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A4 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A7 2.09934 0.00002 0.00000 -0.00031 -0.00032 2.09902 A8 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08072 A9 1.72697 0.00007 0.00000 0.00044 0.00044 1.72741 A10 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A11 1.63412 -0.00006 0.00000 0.00085 0.00085 1.63497 A12 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A13 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A14 1.90987 0.00000 0.00000 0.00060 0.00060 1.91048 A15 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87966 A16 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A17 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90738 A18 1.84394 0.00003 0.00000 0.00037 0.00038 1.84432 A19 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A20 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A21 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90738 A22 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A23 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A24 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A25 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09901 A26 2.08077 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A27 1.72696 0.00007 0.00000 0.00046 0.00046 1.72742 A28 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A29 1.63416 -0.00006 0.00000 0.00084 0.00084 1.63500 A30 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A31 2.15470 0.00002 0.00000 0.00113 0.00112 2.15582 A32 2.15479 0.00002 0.00000 0.00101 0.00100 2.15579 A33 1.86430 -0.00002 0.00000 -0.00003 -0.00004 1.86427 A34 1.54500 -0.00007 0.00000 -0.00031 -0.00031 1.54469 A35 1.86182 0.00011 0.00000 0.00300 0.00299 1.86482 A36 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21847 A37 1.90250 -0.00002 0.00000 -0.00026 -0.00027 1.90223 A38 1.99488 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A39 1.86431 -0.00002 0.00000 -0.00006 -0.00006 1.86424 A40 1.54497 -0.00007 0.00000 -0.00030 -0.00030 1.54467 A41 1.86189 0.00011 0.00000 0.00294 0.00294 1.86483 A42 2.21949 0.00003 0.00000 -0.00101 -0.00101 2.21848 A43 1.90249 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A44 1.99487 -0.00001 0.00000 -0.00013 -0.00014 1.99473 A45 1.91912 -0.00013 0.00000 -0.00113 -0.00113 1.91799 A46 1.91913 -0.00013 0.00000 -0.00114 -0.00114 1.91799 A47 1.91988 0.00011 0.00000 0.00080 0.00080 1.92069 A48 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A49 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A50 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A51 1.06133 -0.00005 0.00000 -0.00403 -0.00402 1.05731 A52 1.82264 0.00011 0.00000 0.00109 0.00109 1.82373 A53 1.82268 0.00011 0.00000 0.00105 0.00105 1.82372 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89923 0.00001 0.00000 0.00074 0.00074 2.89997 D3 -2.89923 -0.00001 0.00000 -0.00074 -0.00074 -2.89997 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.59879 -0.00001 0.00000 0.00136 0.00136 0.60015 D6 -2.99620 0.00000 0.00000 -0.00068 -0.00068 -2.99688 D7 -1.13895 0.00002 0.00000 0.00016 0.00016 -1.13879 D8 -2.78646 0.00000 0.00000 0.00212 0.00212 -2.78433 D9 -0.09827 0.00001 0.00000 0.00009 0.00009 -0.09818 D10 1.75899 0.00003 0.00000 0.00092 0.00092 1.75991 D11 -0.59880 0.00001 0.00000 -0.00133 -0.00133 -0.60013 D12 2.99620 0.00000 0.00000 0.00067 0.00067 2.99687 D13 1.13891 -0.00002 0.00000 -0.00014 -0.00014 1.13877 D14 2.78646 0.00000 0.00000 -0.00211 -0.00211 2.78435 D15 0.09828 -0.00001 0.00000 -0.00011 -0.00011 0.09816 D16 -1.75901 -0.00003 0.00000 -0.00092 -0.00092 -1.75993 D17 0.56717 0.00000 0.00000 0.00126 0.00127 0.56843 D18 2.74853 -0.00001 0.00000 0.00053 0.00053 2.74906 D19 -1.53822 0.00002 0.00000 0.00117 0.00117 -1.53705 D20 -3.01200 0.00001 0.00000 -0.00058 -0.00058 -3.01258 D21 -0.83063 -0.00001 0.00000 -0.00131 -0.00131 -0.83194 D22 1.16580 0.00002 0.00000 -0.00067 -0.00067 1.16512 D23 -1.22290 -0.00005 0.00000 0.00030 0.00030 -1.22260 D24 0.95847 -0.00006 0.00000 -0.00044 -0.00044 0.95803 D25 2.95490 -0.00003 0.00000 0.00020 0.00020 2.95510 D26 -0.98626 0.00000 0.00000 -0.00011 -0.00011 -0.98637 D27 1.25779 0.00000 0.00000 -0.00131 -0.00131 1.25649 D28 -3.01900 -0.00002 0.00000 -0.00122 -0.00122 -3.02022 D29 1.13314 0.00002 0.00000 -0.00017 -0.00017 1.13297 D30 -2.90599 0.00002 0.00000 -0.00137 -0.00137 -2.90736 D31 -0.89960 0.00000 0.00000 -0.00128 -0.00128 -0.90088 D32 -3.11336 -0.00001 0.00000 -0.00032 -0.00032 -3.11368 D33 -0.86930 -0.00001 0.00000 -0.00152 -0.00152 -0.87083 D34 1.13708 -0.00003 0.00000 -0.00143 -0.00143 1.13565 D35 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D36 2.15940 -0.00001 0.00000 0.00008 0.00008 2.15948 D37 -2.08971 0.00001 0.00000 0.00021 0.00021 -2.08950 D38 -2.15940 0.00001 0.00000 -0.00002 -0.00002 -2.15942 D39 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D40 2.03407 0.00003 0.00000 0.00017 0.00017 2.03424 D41 2.08973 -0.00001 0.00000 -0.00016 -0.00016 2.08957 D42 -2.03407 -0.00002 0.00000 -0.00011 -0.00011 -2.03417 D43 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D44 -1.77946 0.00005 0.00000 0.00539 0.00539 -1.77407 D45 0.41224 0.00004 0.00000 0.00503 0.00503 0.41728 D46 2.48427 0.00004 0.00000 0.00514 0.00514 2.48941 D47 -0.56717 0.00000 0.00000 -0.00131 -0.00131 -0.56848 D48 3.01199 -0.00001 0.00000 0.00057 0.00057 3.01256 D49 1.22289 0.00005 0.00000 -0.00031 -0.00031 1.22258 D50 -2.74854 0.00001 0.00000 -0.00058 -0.00057 -2.74911 D51 0.83063 0.00001 0.00000 0.00130 0.00130 0.83193 D52 -0.95847 0.00006 0.00000 0.00042 0.00042 -0.95805 D53 1.53821 -0.00002 0.00000 -0.00121 -0.00121 1.53700 D54 -1.16581 -0.00002 0.00000 0.00066 0.00066 -1.16514 D55 -2.95491 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D56 -0.41228 -0.00004 0.00000 -0.00502 -0.00502 -0.41731 D57 1.77942 -0.00005 0.00000 -0.00538 -0.00538 1.77403 D58 -2.48431 -0.00004 0.00000 -0.00513 -0.00513 -2.48944 D59 0.98638 0.00000 0.00000 0.00000 0.00000 0.98638 D60 -1.25769 0.00000 0.00000 0.00121 0.00121 -1.25648 D61 3.01909 0.00002 0.00000 0.00114 0.00114 3.02023 D62 -1.13303 -0.00002 0.00000 0.00007 0.00007 -1.13296 D63 2.90609 -0.00002 0.00000 0.00128 0.00128 2.90736 D64 0.89968 0.00000 0.00000 0.00120 0.00120 0.90089 D65 3.11347 0.00001 0.00000 0.00022 0.00022 3.11369 D66 0.86940 0.00001 0.00000 0.00143 0.00143 0.87083 D67 -1.13701 0.00003 0.00000 0.00136 0.00136 -1.13565 D68 -0.44625 -0.00004 0.00000 -0.00510 -0.00510 -0.45135 D69 1.27616 0.00002 0.00000 -0.00516 -0.00516 1.27100 D70 0.44627 0.00004 0.00000 0.00509 0.00509 0.45136 D71 -1.27607 -0.00002 0.00000 0.00508 0.00508 -1.27099 D72 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D73 -1.76740 0.00010 0.00000 0.00098 0.00098 -1.76643 D74 2.00551 0.00011 0.00000 0.00333 0.00333 2.00884 D75 1.76732 -0.00010 0.00000 -0.00085 -0.00085 1.76647 D76 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00004 D77 -2.51029 0.00001 0.00000 0.00242 0.00242 -2.50787 D78 -2.00555 -0.00011 0.00000 -0.00329 -0.00329 -2.00884 D79 2.51029 -0.00001 0.00000 -0.00237 -0.00237 2.50792 D80 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D81 -1.90743 -0.00008 0.00000 -0.00189 -0.00189 -1.90932 D82 0.09967 -0.00005 0.00000 -0.00051 -0.00051 0.09916 D83 2.69908 -0.00005 0.00000 -0.00294 -0.00294 2.69614 D84 1.90743 0.00008 0.00000 0.00186 0.00187 1.90930 D85 -0.09970 0.00005 0.00000 0.00053 0.00053 -0.09917 D86 -2.69908 0.00005 0.00000 0.00290 0.00290 -2.69618 D87 -1.57962 -0.00002 0.00000 0.00223 0.00223 -1.57739 D88 -0.47984 -0.00003 0.00000 -0.00164 -0.00164 -0.48147 D89 0.47979 0.00003 0.00000 0.00171 0.00171 0.48150 D90 1.57958 0.00002 0.00000 -0.00216 -0.00216 1.57742 D91 2.59168 0.00001 0.00000 0.00197 0.00196 2.59364 D92 -2.59172 -0.00001 0.00000 -0.00190 -0.00190 -2.59362 D93 1.92785 -0.00007 0.00000 -0.00086 -0.00086 1.92700 D94 -0.15952 0.00006 0.00000 0.00074 0.00074 -0.15877 D95 -2.24099 -0.00002 0.00000 -0.00034 -0.00034 -2.24133 D96 -1.92784 0.00007 0.00000 0.00084 0.00084 -1.92700 D97 0.15953 -0.00006 0.00000 -0.00075 -0.00075 0.15878 D98 2.24100 0.00002 0.00000 0.00032 0.00033 2.24133 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009872 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-2.789256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118700 -0.704625 -0.656382 2 6 0 -2.118952 0.703165 -0.657202 3 6 0 -1.176715 1.364533 0.115608 4 6 0 -0.728518 0.779844 1.439586 5 6 0 -0.728259 -0.778351 1.440503 6 6 0 -1.176219 -1.364747 0.117199 7 1 0 -2.684298 -1.245599 -1.412587 8 1 0 -2.684745 1.243054 -1.414037 9 1 0 -1.075183 2.444741 0.021117 10 1 0 0.254700 1.184728 1.703266 11 1 0 0.255085 -1.182598 1.704687 12 1 0 -1.074309 -2.445031 0.023978 13 1 0 -1.416528 -1.140935 2.216618 14 1 0 -1.416882 1.143111 2.215298 15 6 0 0.740117 -0.695034 -0.998435 16 6 0 0.739891 0.694156 -0.999258 17 6 0 2.430297 0.000635 0.335952 18 1 0 0.460260 1.343596 -1.812015 19 1 0 2.261553 0.001258 1.421567 20 1 0 0.460731 -1.345518 -1.810441 21 8 0 1.822950 -1.147663 -0.248268 22 8 0 1.822574 1.148036 -0.249635 23 1 0 3.507345 0.000685 0.122453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400982 1.386525 0.000000 4 C 2.920502 2.517083 1.515144 0.000000 5 C 2.517080 2.920494 2.558987 1.558196 0.000000 6 C 1.386527 2.400979 2.729280 2.558987 1.515145 7 H 1.088301 2.165157 3.379493 4.007790 3.490635 8 H 2.165156 1.088302 2.151447 3.490638 4.007782 9 H 3.386213 2.140714 1.089077 2.214523 3.538833 10 H 3.843256 3.382001 2.145212 1.095525 2.211093 11 H 3.382005 3.843263 3.326124 2.211092 1.095524 12 H 2.140713 3.386210 3.812041 3.538832 2.214523 13 H 2.989571 3.486107 3.278585 2.183238 1.098879 14 H 3.486146 2.989600 2.124948 1.098879 2.183237 15 C 2.879223 3.200887 3.026079 3.205636 2.848068 16 C 3.200890 2.879248 2.316400 2.848074 3.205648 17 C 4.709086 4.709095 3.862552 3.435591 3.435597 18 H 3.490233 2.897599 2.529003 3.507694 4.061294 19 H 4.899260 4.899263 3.922465 3.089829 3.089841 20 H 2.897596 3.490248 3.706113 4.061300 3.507708 21 O 3.987410 4.373944 3.929571 3.615816 3.081721 22 O 4.373950 3.987436 3.029193 3.081738 3.615838 23 H 5.723323 5.723335 4.878581 4.503828 4.503831 6 7 8 9 10 6 C 0.000000 7 H 2.151450 0.000000 8 H 3.379491 2.488654 0.000000 9 H 3.812039 4.273566 2.468686 0.000000 10 H 3.326103 4.924706 4.285010 2.487136 0.000000 11 H 2.145211 4.285013 4.924716 4.214452 2.367326 12 H 1.089077 2.468687 4.273565 4.889773 4.214430 13 H 2.124947 3.845688 4.524757 4.218271 2.909509 14 H 3.278611 4.524801 3.845716 2.573990 1.748741 15 C 2.316355 3.493030 3.957093 3.767358 3.326908 16 C 3.026060 3.957090 3.493059 2.720332 2.789212 17 C 3.862522 5.547032 5.547046 4.284993 2.829284 18 H 3.706083 4.092886 3.171679 2.632580 3.524867 19 H 3.922451 5.835110 5.835115 4.366426 2.346789 20 H 2.528986 3.171668 4.092903 4.481038 4.334828 21 O 3.029143 4.656233 5.233914 4.623539 3.421687 22 O 3.929556 5.233912 4.656263 3.186181 2.504675 23 H 4.878546 6.499693 6.499713 5.194540 3.805343 11 12 13 14 15 11 H 0.000000 12 H 2.487129 0.000000 13 H 1.748742 2.573994 0.000000 14 H 2.909487 4.218293 2.284046 0.000000 15 C 2.789237 2.720287 3.896987 4.284798 0.000000 16 C 3.326945 3.767337 4.284806 3.896998 1.389190 17 C 2.829315 4.284959 4.431495 4.431476 2.263018 18 H 4.334852 4.481011 5.091670 4.447820 2.212746 19 H 2.346824 4.366412 3.932555 3.932521 2.942107 20 H 3.524906 2.632560 4.447826 5.091687 1.077284 21 O 2.504687 3.186125 4.070617 4.670472 1.392893 22 O 3.421733 4.623519 4.670501 4.070626 2.264800 23 H 3.805367 5.194495 5.471138 5.471120 3.065610 16 17 18 19 20 16 C 0.000000 17 C 2.263013 0.000000 18 H 1.077283 3.209104 0.000000 19 H 2.942100 1.098651 3.937331 0.000000 20 H 2.212740 3.209100 2.689115 3.937339 0.000000 21 O 2.264796 1.424350 3.241697 2.073822 2.082108 22 O 1.392890 1.424349 2.082108 2.073818 3.241689 23 H 3.065606 1.098005 3.851014 1.799915 3.851000 21 22 23 21 O 0.000000 22 O 2.295700 0.000000 23 H 2.072034 2.072033 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110188 0.703906 -0.725751 2 6 0 2.110202 -0.703884 -0.725754 3 6 0 1.194296 -1.364643 0.078587 4 6 0 0.790811 -0.779109 1.416500 5 6 0 0.790816 0.779087 1.416512 6 6 0 1.194263 1.364638 0.078594 7 1 0 2.650205 1.244346 -1.500804 8 1 0 2.650230 -1.244308 -1.500810 9 1 0 1.089492 -2.444889 -0.011814 10 1 0 -0.183078 -1.183673 1.713221 11 1 0 -0.183060 1.183653 1.713267 12 1 0 1.089448 2.444884 -0.011792 13 1 0 1.504765 1.142004 2.168911 14 1 0 1.504731 -1.142042 2.168918 15 6 0 -0.758488 0.694602 -0.971794 16 6 0 -0.758498 -0.694589 -0.971810 17 6 0 -2.403101 -0.000005 0.418896 18 1 0 -0.506361 -1.344548 -1.793101 19 1 0 -2.198067 -0.000026 1.498246 20 1 0 -0.506375 1.344567 -1.793089 21 8 0 -1.815503 1.147850 -0.186023 22 8 0 -1.815517 -1.147850 -0.186057 23 1 0 -3.486700 0.000004 0.241614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100603 1.0129614 0.9488583 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5607629042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3LYP-TS-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000343 0.000005 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668682 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033200 -0.000052502 0.000004983 2 6 0.000032958 0.000053065 0.000004254 3 6 -0.000103461 -0.000010485 0.000023313 4 6 0.000006669 0.000002339 -0.000034954 5 6 0.000006315 -0.000001973 -0.000036214 6 6 -0.000104716 0.000009845 0.000023293 7 1 -0.000004967 -0.000004432 0.000008138 8 1 -0.000005011 0.000004439 0.000008213 9 1 0.000028103 -0.000005779 -0.000013970 10 1 -0.000004333 -0.000010535 0.000046572 11 1 -0.000003549 0.000010664 0.000046963 12 1 0.000028483 0.000005840 -0.000014002 13 1 -0.000012050 -0.000000386 -0.000006444 14 1 -0.000012059 0.000000214 -0.000006394 15 6 0.000055030 0.000131328 -0.000033856 16 6 0.000054092 -0.000130907 -0.000034705 17 6 0.000095667 -0.000000298 -0.000003679 18 1 -0.000023068 0.000017687 0.000031441 19 1 -0.000016119 -0.000000474 0.000010577 20 1 -0.000023494 -0.000017717 0.000031924 21 8 -0.000011481 -0.000069837 -0.000020284 22 8 -0.000012996 0.000069915 -0.000020519 23 1 -0.000003214 -0.000000011 -0.000014650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131328 RMS 0.000039517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050033 RMS 0.000012921 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04017 0.00052 0.00102 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01438 0.01479 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16190 Eigenvalues --- 0.16905 0.18894 0.23026 0.23903 0.25516 Eigenvalues --- 0.26022 0.27566 0.28222 0.29802 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40702 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.56660 -0.56656 -0.16958 0.16919 0.14607 D83 R19 D73 D75 D11 1 -0.14576 0.13203 -0.11815 0.11759 -0.10464 RFO step: Lambda0=2.288777456D-07 Lambda=-1.00259919D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118086 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00007 -0.00006 2.66027 R2 2.62016 -0.00004 0.00000 0.00017 0.00017 2.62033 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62015 -0.00004 0.00000 0.00019 0.00019 2.62035 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R6 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86316 R7 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37736 0.00004 0.00000 -0.00192 -0.00192 4.37545 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07024 0.00002 0.00000 0.00002 0.00002 2.07027 R11 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R12 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R13 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R14 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 4.37728 0.00004 0.00000 -0.00146 -0.00146 4.37581 R17 4.43479 0.00002 0.00000 0.00879 0.00879 4.44358 R18 4.43485 0.00001 0.00000 0.00877 0.00877 4.44363 R19 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R20 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R21 2.63219 0.00002 0.00000 0.00003 0.00003 2.63221 R22 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R23 2.63218 0.00002 0.00000 0.00007 0.00007 2.63225 R24 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R25 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R26 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.06752 0.00000 0.00000 -0.00010 -0.00010 2.06742 A2 2.09045 0.00001 0.00000 0.00008 0.00008 2.09054 A3 2.09935 0.00000 0.00000 0.00004 0.00004 2.09938 A4 2.06752 0.00000 0.00000 -0.00013 -0.00013 2.06739 A5 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A6 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A7 2.09902 0.00000 0.00000 -0.00036 -0.00036 2.09866 A8 2.08072 0.00000 0.00000 0.00014 0.00014 2.08085 A9 1.72741 0.00000 0.00000 -0.00001 -0.00001 1.72740 A10 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A11 1.63497 0.00000 0.00000 0.00097 0.00097 1.63595 A12 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A13 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A14 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A15 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A16 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A17 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A18 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A19 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A20 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A21 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A22 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A23 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A24 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84424 A25 2.09901 0.00000 0.00000 -0.00032 -0.00032 2.09870 A26 2.08071 0.00000 0.00000 0.00015 0.00015 2.08087 A27 1.72742 0.00000 0.00000 -0.00009 -0.00009 1.72733 A28 2.01639 0.00000 0.00000 0.00004 0.00004 2.01643 A29 1.63500 0.00000 0.00000 0.00086 0.00086 1.63586 A30 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A31 2.15582 0.00001 0.00000 0.00003 0.00003 2.15584 A32 2.15579 0.00001 0.00000 0.00006 0.00006 2.15585 A33 1.86427 0.00000 0.00000 0.00001 0.00001 1.86427 A34 1.54469 -0.00002 0.00000 -0.00059 -0.00059 1.54410 A35 1.86482 0.00000 0.00000 0.00073 0.00073 1.86555 A36 2.21847 0.00001 0.00000 0.00001 0.00001 2.21848 A37 1.90223 0.00002 0.00000 0.00012 0.00012 1.90235 A38 1.99473 -0.00002 0.00000 -0.00018 -0.00018 1.99454 A39 1.86424 0.00000 0.00000 0.00011 0.00011 1.86435 A40 1.54467 -0.00002 0.00000 -0.00044 -0.00043 1.54423 A41 1.86483 0.00000 0.00000 0.00074 0.00073 1.86556 A42 2.21848 0.00001 0.00000 -0.00006 -0.00006 2.21842 A43 1.90224 0.00002 0.00000 0.00007 0.00007 1.90231 A44 1.99473 -0.00002 0.00000 -0.00022 -0.00022 1.99451 A45 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A46 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A47 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A48 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A49 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A50 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A51 1.05731 -0.00001 0.00000 -0.00247 -0.00247 1.05484 A52 1.82373 0.00001 0.00000 -0.00018 -0.00018 1.82355 A53 1.82372 0.00001 0.00000 -0.00020 -0.00020 1.82352 A54 1.86545 -0.00002 0.00000 0.00001 0.00000 1.86546 A55 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 D1 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D2 2.89997 0.00000 0.00000 0.00010 0.00010 2.90007 D3 -2.89997 0.00000 0.00000 -0.00004 -0.00004 -2.90001 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60015 0.00000 0.00000 0.00089 0.00089 0.60104 D6 -2.99688 0.00001 0.00000 0.00060 0.00060 -2.99628 D7 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D8 -2.78433 0.00000 0.00000 0.00099 0.00099 -2.78334 D9 -0.09818 0.00001 0.00000 0.00070 0.00070 -0.09748 D10 1.75991 0.00000 0.00000 0.00011 0.00011 1.76002 D11 -0.60013 0.00000 0.00000 -0.00103 -0.00103 -0.60116 D12 2.99687 -0.00001 0.00000 -0.00052 -0.00052 2.99634 D13 1.13877 0.00000 0.00000 0.00003 0.00003 1.13880 D14 2.78435 0.00000 0.00000 -0.00107 -0.00107 2.78328 D15 0.09816 -0.00001 0.00000 -0.00057 -0.00057 0.09759 D16 -1.75993 0.00000 0.00000 -0.00002 -0.00002 -1.75995 D17 0.56843 0.00000 0.00000 0.00102 0.00102 0.56945 D18 2.74906 0.00000 0.00000 0.00127 0.00127 2.75033 D19 -1.53705 0.00000 0.00000 0.00137 0.00137 -1.53568 D20 -3.01258 0.00001 0.00000 0.00057 0.00057 -3.01201 D21 -0.83194 0.00001 0.00000 0.00082 0.00081 -0.83113 D22 1.16512 0.00001 0.00000 0.00092 0.00092 1.16605 D23 -1.22260 0.00000 0.00000 0.00051 0.00051 -1.22209 D24 0.95803 0.00000 0.00000 0.00075 0.00075 0.95878 D25 2.95510 0.00000 0.00000 0.00086 0.00086 2.95596 D26 -0.98637 0.00000 0.00000 -0.00015 -0.00015 -0.98652 D27 1.25649 0.00000 0.00000 -0.00035 -0.00035 1.25613 D28 -3.02022 -0.00002 0.00000 -0.00065 -0.00065 -3.02087 D29 1.13297 0.00000 0.00000 -0.00031 -0.00031 1.13266 D30 -2.90736 0.00001 0.00000 -0.00051 -0.00051 -2.90787 D31 -0.90088 -0.00002 0.00000 -0.00080 -0.00080 -0.90169 D32 -3.11368 0.00000 0.00000 -0.00015 -0.00015 -3.11383 D33 -0.87083 0.00001 0.00000 -0.00035 -0.00035 -0.87118 D34 1.13565 -0.00002 0.00000 -0.00064 -0.00064 1.13501 D35 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D36 2.15948 0.00001 0.00000 0.00056 0.00056 2.16004 D37 -2.08950 0.00001 0.00000 0.00031 0.00031 -2.08919 D38 -2.15942 -0.00001 0.00000 -0.00079 -0.00079 -2.16021 D39 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D40 2.03424 0.00000 0.00000 -0.00037 -0.00037 2.03387 D41 2.08957 -0.00001 0.00000 -0.00056 -0.00056 2.08901 D42 -2.03417 0.00000 0.00000 0.00012 0.00012 -2.03405 D43 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D44 -1.77407 0.00001 0.00000 0.00344 0.00344 -1.77062 D45 0.41728 0.00001 0.00000 0.00373 0.00373 0.42101 D46 2.48941 0.00001 0.00000 0.00348 0.00348 2.49289 D47 -0.56848 0.00000 0.00000 -0.00082 -0.00082 -0.56930 D48 3.01256 -0.00001 0.00000 -0.00057 -0.00057 3.01199 D49 1.22258 0.00000 0.00000 -0.00046 -0.00046 1.22212 D50 -2.74911 0.00000 0.00000 -0.00106 -0.00106 -2.75017 D51 0.83193 -0.00001 0.00000 -0.00081 -0.00081 0.83112 D52 -0.95805 0.00000 0.00000 -0.00070 -0.00070 -0.95875 D53 1.53700 0.00000 0.00000 -0.00116 -0.00116 1.53584 D54 -1.16514 -0.00001 0.00000 -0.00091 -0.00091 -1.16606 D55 -2.95512 0.00000 0.00000 -0.00080 -0.00080 -2.95593 D56 -0.41731 -0.00001 0.00000 -0.00356 -0.00356 -0.42087 D57 1.77403 -0.00001 0.00000 -0.00327 -0.00328 1.77076 D58 -2.48944 -0.00001 0.00000 -0.00330 -0.00330 -2.49274 D59 0.98638 0.00000 0.00000 0.00011 0.00011 0.98649 D60 -1.25648 0.00000 0.00000 0.00031 0.00031 -1.25617 D61 3.02023 0.00002 0.00000 0.00061 0.00061 3.02083 D62 -1.13296 0.00000 0.00000 0.00026 0.00026 -1.13271 D63 2.90736 -0.00001 0.00000 0.00046 0.00046 2.90782 D64 0.90089 0.00002 0.00000 0.00075 0.00075 0.90164 D65 3.11369 0.00000 0.00000 0.00010 0.00010 3.11379 D66 0.87083 -0.00001 0.00000 0.00030 0.00030 0.87113 D67 -1.13565 0.00002 0.00000 0.00060 0.00060 -1.13505 D68 -0.45135 -0.00001 0.00000 -0.00370 -0.00370 -0.45505 D69 1.27100 -0.00001 0.00000 -0.00428 -0.00428 1.26672 D70 0.45136 0.00001 0.00000 0.00362 0.00362 0.45498 D71 -1.27099 0.00001 0.00000 0.00416 0.00415 -1.26683 D72 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D73 -1.76643 0.00002 0.00000 0.00053 0.00053 -1.76589 D74 2.00884 0.00001 0.00000 0.00097 0.00097 2.00981 D75 1.76647 -0.00002 0.00000 -0.00075 -0.00075 1.76572 D76 0.00004 0.00000 0.00000 -0.00024 -0.00024 -0.00019 D77 -2.50787 -0.00001 0.00000 0.00020 0.00020 -2.50768 D78 -2.00884 -0.00001 0.00000 -0.00090 -0.00090 -2.00974 D79 2.50792 0.00001 0.00000 -0.00039 -0.00038 2.50754 D80 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D81 -1.90932 -0.00001 0.00000 -0.00117 -0.00117 -1.91049 D82 0.09916 0.00000 0.00000 -0.00072 -0.00072 0.09844 D83 2.69614 0.00002 0.00000 -0.00079 -0.00079 2.69535 D84 1.90930 0.00001 0.00000 0.00119 0.00119 1.91049 D85 -0.09917 0.00000 0.00000 0.00065 0.00065 -0.09852 D86 -2.69618 -0.00002 0.00000 0.00097 0.00097 -2.69521 D87 -1.57739 0.00001 0.00000 0.00137 0.00137 -1.57603 D88 -0.48147 0.00001 0.00000 -0.00128 -0.00127 -0.48275 D89 0.48150 -0.00001 0.00000 0.00126 0.00126 0.48276 D90 1.57742 -0.00001 0.00000 -0.00138 -0.00138 1.57604 D91 2.59364 0.00000 0.00000 0.00133 0.00132 2.59497 D92 -2.59362 0.00000 0.00000 -0.00132 -0.00132 -2.59494 D93 1.92700 -0.00002 0.00000 0.00097 0.00097 1.92796 D94 -0.15877 0.00000 0.00000 0.00112 0.00112 -0.15765 D95 -2.24133 0.00000 0.00000 0.00115 0.00115 -2.24017 D96 -1.92700 0.00002 0.00000 -0.00093 -0.00093 -1.92792 D97 0.15878 0.00000 0.00000 -0.00109 -0.00109 0.15768 D98 2.24133 0.00000 0.00000 -0.00113 -0.00113 2.24020 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006641 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-3.868591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118277 -0.704598 -0.656624 2 6 0 -2.118491 0.703157 -0.657463 3 6 0 -1.176219 1.364395 0.115598 4 6 0 -0.729633 0.779802 1.440134 5 6 0 -0.729368 -0.778356 1.441056 6 6 0 -1.175864 -1.364655 0.117254 7 1 0 -2.683773 -1.245647 -1.412849 8 1 0 -2.684152 1.243135 -1.414328 9 1 0 -1.074086 2.444525 0.020946 10 1 0 0.253150 1.184545 1.705698 11 1 0 0.253576 -1.182453 1.707015 12 1 0 -1.073369 -2.444858 0.023841 13 1 0 -1.418860 -1.140828 2.216156 14 1 0 -1.419321 1.142959 2.214737 15 6 0 0.739912 -0.695031 -0.997787 16 6 0 0.739619 0.694186 -0.998583 17 6 0 2.431886 0.000671 0.334583 18 1 0 0.459598 1.343570 -1.811238 19 1 0 2.265067 0.001273 1.420503 20 1 0 0.460024 -1.345514 -1.809601 21 8 0 1.823344 -1.147781 -0.248532 22 8 0 1.822927 1.148209 -0.249881 23 1 0 3.508503 0.000735 0.118941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400944 1.386628 0.000000 4 C 2.920303 2.516886 1.515118 0.000000 5 C 2.516896 2.920329 2.558885 1.558158 0.000000 6 C 1.386616 2.400954 2.729051 2.558872 1.515109 7 H 1.088299 2.165176 3.379525 4.007570 3.490391 8 H 2.165178 1.088298 2.151567 3.490383 4.007595 9 H 3.386209 2.140884 1.089069 2.214508 3.538715 10 H 3.843578 3.382447 2.145660 1.095538 2.210963 11 H 3.382428 3.843564 3.326162 2.210966 1.095540 12 H 2.140881 3.386216 3.811746 3.538711 2.214512 13 H 2.988703 3.485320 3.278317 2.183132 1.098893 14 H 3.485214 2.988611 2.124738 1.098891 2.183132 15 C 2.878494 3.200191 3.025297 3.205956 2.848453 16 C 3.200172 2.878409 2.315387 2.848398 3.205954 17 C 4.709976 4.709944 3.863434 3.438676 3.438705 18 H 3.489063 2.896182 2.527653 3.507637 4.061234 19 H 4.901675 4.901650 3.924708 3.094305 3.094331 20 H 2.896164 3.489014 3.705037 4.061161 3.507577 21 O 3.987396 4.373930 3.929504 3.617301 3.083427 22 O 4.373948 3.987352 3.029057 3.083413 3.617338 23 H 5.723604 5.723571 4.879160 4.507138 4.507164 6 7 8 9 10 6 C 0.000000 7 H 2.151551 0.000000 8 H 3.379534 2.488782 0.000000 9 H 3.811757 4.273667 2.468939 0.000000 10 H 3.326207 4.925107 4.285527 2.487468 0.000000 11 H 2.145654 4.285506 4.925090 4.214320 2.366999 12 H 1.089068 2.468925 4.273669 4.889384 4.214363 13 H 2.124743 3.844563 4.523788 4.218125 2.909217 14 H 3.278236 4.523677 3.844469 2.574098 1.748717 15 C 2.315580 3.492431 3.956540 3.766327 3.328449 16 C 3.025391 3.956536 3.492334 2.718943 2.791100 17 C 3.863574 5.547684 5.547635 4.285164 2.833443 18 H 3.705172 4.091887 3.170298 2.630815 3.526577 19 H 3.924821 5.837269 5.837231 4.367859 2.351442 20 H 2.527700 3.170307 4.091845 4.479821 4.336049 21 O 3.029205 4.656106 5.233841 4.623028 3.424072 22 O 3.929634 5.233869 4.656040 3.185352 2.507949 23 H 4.879302 6.499549 6.499496 5.194405 3.810056 11 12 13 14 15 11 H 0.000000 12 H 2.487473 0.000000 13 H 1.748713 2.574121 0.000000 14 H 2.909279 4.218072 2.283788 0.000000 15 C 2.791068 2.719119 3.897238 4.284951 0.000000 16 C 3.328404 3.766414 4.284957 3.897158 1.389217 17 C 2.833441 4.285322 4.435266 4.435267 2.263181 18 H 4.336051 4.479921 5.091241 4.447364 2.212729 19 H 2.351466 4.367994 3.938118 3.938143 2.942629 20 H 3.526443 2.630848 4.447339 5.091143 1.077269 21 O 2.507895 3.185520 4.072668 4.672265 1.392908 22 O 3.424076 4.623157 4.672282 4.072658 2.264910 23 H 3.810048 5.194566 5.475435 5.475444 3.065333 16 17 18 19 20 16 C 0.000000 17 C 2.263198 0.000000 18 H 1.077273 3.209025 0.000000 19 H 2.942635 1.098659 3.937719 0.000000 20 H 2.212759 3.209047 2.689085 3.937714 0.000000 21 O 2.264925 1.424531 3.241711 2.073915 2.081989 22 O 1.392928 1.424526 2.081986 2.073918 3.241741 23 H 3.065364 1.098001 3.850275 1.800055 3.850310 21 22 23 21 O 0.000000 22 O 2.295991 0.000000 23 H 2.072170 2.072171 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109591 0.703767 -0.726870 2 6 0 2.109532 -0.703989 -0.726762 3 6 0 1.193899 -1.364522 0.078253 4 6 0 0.792584 -0.778953 1.416773 5 6 0 0.792622 0.779206 1.416648 6 6 0 1.194075 1.364528 0.078071 7 1 0 2.649214 1.244196 -1.502201 8 1 0 2.649110 -1.244586 -1.502006 9 1 0 1.088428 -2.444696 -0.012150 10 1 0 -0.180700 -1.183323 1.715783 11 1 0 -0.180669 1.183675 1.715510 12 1 0 1.088659 2.444689 -0.012544 13 1 0 1.508062 1.142063 2.167678 14 1 0 1.508077 -1.141725 2.167791 15 6 0 -0.758524 0.694533 -0.970915 16 6 0 -0.758500 -0.694684 -0.970780 17 6 0 -2.404469 0.000059 0.418531 18 1 0 -0.506308 -1.344668 -1.792021 19 1 0 -2.200924 0.000153 1.498170 20 1 0 -0.506211 1.344417 -1.792193 21 8 0 -1.815849 1.148000 -0.185661 22 8 0 -1.815877 -1.147991 -0.185468 23 1 0 -3.487778 0.000062 0.239519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100522 1.0126935 0.9486278 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225327424 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3LYP-TS-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000192 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668967 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000004450 0.000012299 -0.000004398 2 6 0.000000282 -0.000011739 -0.000003210 3 6 0.000010095 -0.000009885 -0.000001531 4 6 -0.000007079 0.000006178 0.000011094 5 6 -0.000007084 -0.000005742 0.000013250 6 6 0.000016018 0.000008536 -0.000003202 7 1 0.000000008 0.000000960 -0.000000887 8 1 0.000000267 -0.000000836 -0.000001151 9 1 -0.000001962 0.000000214 -0.000004337 10 1 0.000009990 0.000005500 -0.000009127 11 1 0.000009067 -0.000005252 -0.000009862 12 1 -0.000003612 -0.000000572 -0.000003279 13 1 0.000003595 0.000001485 0.000001106 14 1 0.000003574 -0.000001284 0.000001302 15 6 -0.000007375 -0.000031971 0.000016538 16 6 0.000001259 0.000031195 0.000014236 17 6 -0.000046543 0.000000525 -0.000040492 18 1 0.000001778 0.000001999 -0.000000833 19 1 -0.000010373 -0.000000058 -0.000004126 20 1 0.000003951 -0.000001915 -0.000002847 21 8 0.000015637 0.000053666 0.000017265 22 8 0.000014038 -0.000053637 0.000017949 23 1 -0.000001081 0.000000333 -0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053666 RMS 0.000014832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045555 RMS 0.000006271 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03934 0.00052 0.00116 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01413 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18895 0.23009 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28223 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40702 0.40975 0.43195 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.56522 -0.56482 -0.17193 0.17137 0.14872 D83 R19 D73 D75 D11 1 -0.14825 0.13156 -0.11600 0.11532 -0.10593 RFO step: Lambda0=1.211253592D-08 Lambda=-6.89144238D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024633 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62033 0.00001 0.00000 0.00000 0.00000 2.62032 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R4 2.62035 0.00000 0.00000 -0.00007 -0.00007 2.62027 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 -0.00001 -0.00001 2.86315 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37545 -0.00001 0.00000 0.00087 0.00087 4.37631 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86314 0.00000 0.00000 0.00004 0.00004 2.86318 R13 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37581 -0.00001 0.00000 -0.00033 -0.00033 4.37548 R17 4.44358 -0.00001 0.00000 -0.00203 -0.00203 4.44155 R18 4.44363 0.00000 0.00000 -0.00200 -0.00200 4.44163 R19 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R20 2.03574 0.00000 0.00000 0.00001 0.00001 2.03576 R21 2.63221 -0.00002 0.00000 0.00002 0.00002 2.63224 R22 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03574 R23 2.63225 -0.00002 0.00000 -0.00010 -0.00010 2.63215 R24 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R25 2.69197 -0.00004 0.00000 -0.00021 -0.00021 2.69176 R26 2.69196 -0.00005 0.00000 -0.00017 -0.00017 2.69179 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A1 2.06742 0.00000 0.00000 -0.00003 -0.00003 2.06738 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A3 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A4 2.06739 0.00000 0.00000 0.00005 0.00005 2.06744 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09939 0.00000 0.00000 -0.00002 -0.00002 2.09937 A7 2.09866 0.00000 0.00000 0.00016 0.00016 2.09882 A8 2.08085 0.00000 0.00000 -0.00002 -0.00002 2.08083 A9 1.72740 0.00000 0.00000 -0.00014 -0.00014 1.72727 A10 2.01641 0.00000 0.00000 0.00004 0.00004 2.01645 A11 1.63595 0.00000 0.00000 -0.00027 -0.00027 1.63567 A12 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A14 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A15 1.87940 0.00000 0.00000 0.00009 0.00009 1.87948 A16 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A17 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A18 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A22 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A23 1.87941 0.00000 0.00000 0.00004 0.00004 1.87945 A24 1.84424 0.00000 0.00000 0.00004 0.00004 1.84428 A25 2.09870 0.00000 0.00000 0.00003 0.00003 2.09873 A26 2.08087 0.00000 0.00000 -0.00006 -0.00006 2.08080 A27 1.72733 0.00000 0.00000 0.00010 0.00010 1.72743 A28 2.01643 0.00000 0.00000 -0.00002 -0.00002 2.01641 A29 1.63586 0.00000 0.00000 0.00000 0.00000 1.63586 A30 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A31 2.15584 -0.00001 0.00000 -0.00006 -0.00006 2.15578 A32 2.15585 -0.00001 0.00000 -0.00014 -0.00014 2.15571 A33 1.86427 0.00000 0.00000 0.00011 0.00011 1.86439 A34 1.54410 0.00000 0.00000 0.00019 0.00019 1.54429 A35 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A36 2.21848 0.00000 0.00000 -0.00002 -0.00002 2.21846 A37 1.90235 -0.00001 0.00000 -0.00012 -0.00012 1.90223 A38 1.99454 0.00000 0.00000 -0.00006 -0.00006 1.99448 A39 1.86435 0.00000 0.00000 -0.00015 -0.00015 1.86420 A40 1.54423 0.00000 0.00000 -0.00021 -0.00021 1.54402 A41 1.86556 0.00001 0.00000 -0.00004 -0.00004 1.86552 A42 2.21842 0.00000 0.00000 0.00018 0.00018 2.21860 A43 1.90231 -0.00001 0.00000 0.00001 0.00001 1.90232 A44 1.99451 0.00000 0.00000 0.00007 0.00007 1.99457 A45 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A46 1.91791 0.00000 0.00000 -0.00003 -0.00003 1.91787 A47 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A48 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A49 1.91614 0.00000 0.00000 0.00002 0.00002 1.91616 A50 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A51 1.05484 0.00001 0.00000 0.00057 0.00057 1.05541 A52 1.82355 0.00000 0.00000 0.00025 0.00025 1.82380 A53 1.82352 0.00000 0.00000 0.00033 0.00033 1.82385 A54 1.86546 0.00001 0.00000 0.00001 0.00001 1.86547 A55 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86545 D1 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D2 2.90007 0.00000 0.00000 -0.00007 -0.00007 2.90000 D3 -2.90001 0.00000 0.00000 -0.00010 -0.00010 -2.90011 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60104 0.00000 0.00000 0.00001 0.00001 0.60105 D6 -2.99628 0.00000 0.00000 -0.00011 -0.00011 -2.99639 D7 -1.13878 0.00000 0.00000 -0.00006 -0.00006 -1.13884 D8 -2.78334 0.00000 0.00000 -0.00006 -0.00006 -2.78340 D9 -0.09748 0.00000 0.00000 -0.00018 -0.00018 -0.09766 D10 1.76002 0.00000 0.00000 -0.00013 -0.00013 1.75989 D11 -0.60116 0.00000 0.00000 0.00036 0.00036 -0.60079 D12 2.99634 0.00000 0.00000 -0.00009 -0.00009 2.99625 D13 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D14 2.78328 0.00000 0.00000 0.00026 0.00026 2.78354 D15 0.09759 0.00000 0.00000 -0.00019 -0.00019 0.09740 D16 -1.75995 0.00000 0.00000 -0.00010 -0.00010 -1.76005 D17 0.56945 0.00000 0.00000 -0.00043 -0.00043 0.56902 D18 2.75033 0.00000 0.00000 -0.00049 -0.00049 2.74984 D19 -1.53568 0.00000 0.00000 -0.00049 -0.00049 -1.53617 D20 -3.01201 0.00000 0.00000 -0.00001 -0.00001 -3.01202 D21 -0.83113 0.00000 0.00000 -0.00007 -0.00007 -0.83120 D22 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16598 D23 -1.22209 0.00000 0.00000 -0.00014 -0.00014 -1.22223 D24 0.95878 0.00000 0.00000 -0.00019 -0.00019 0.95859 D25 2.95596 0.00000 0.00000 -0.00020 -0.00020 2.95576 D26 -0.98652 0.00000 0.00000 0.00003 0.00003 -0.98649 D27 1.25613 0.00000 0.00000 0.00012 0.00012 1.25625 D28 -3.02087 0.00001 0.00000 0.00011 0.00011 -3.02076 D29 1.13266 0.00000 0.00000 0.00011 0.00011 1.13277 D30 -2.90787 0.00000 0.00000 0.00020 0.00020 -2.90767 D31 -0.90169 0.00001 0.00000 0.00019 0.00019 -0.90149 D32 -3.11383 0.00000 0.00000 0.00009 0.00009 -3.11374 D33 -0.87118 0.00000 0.00000 0.00018 0.00018 -0.87100 D34 1.13501 0.00001 0.00000 0.00017 0.00017 1.13518 D35 -0.00008 0.00000 0.00000 0.00029 0.00029 0.00020 D36 2.16004 -0.00001 0.00000 0.00017 0.00017 2.16021 D37 -2.08919 0.00000 0.00000 0.00023 0.00023 -2.08896 D38 -2.16021 0.00001 0.00000 0.00042 0.00042 -2.15979 D39 -0.00008 0.00000 0.00000 0.00030 0.00030 0.00021 D40 2.03387 0.00000 0.00000 0.00036 0.00036 2.03423 D41 2.08901 0.00000 0.00000 0.00039 0.00039 2.08940 D42 -2.03405 0.00000 0.00000 0.00027 0.00027 -2.03378 D43 -0.00010 0.00000 0.00000 0.00033 0.00033 0.00024 D44 -1.77062 0.00000 0.00000 -0.00074 -0.00074 -1.77136 D45 0.42101 0.00000 0.00000 -0.00082 -0.00082 0.42019 D46 2.49289 0.00000 0.00000 -0.00079 -0.00079 2.49210 D47 -0.56930 0.00000 0.00000 -0.00010 -0.00010 -0.56939 D48 3.01199 0.00000 0.00000 0.00004 0.00004 3.01203 D49 1.22212 0.00000 0.00000 0.00003 0.00003 1.22215 D50 -2.75017 0.00000 0.00000 -0.00005 -0.00005 -2.75022 D51 0.83112 0.00000 0.00000 0.00009 0.00009 0.83120 D52 -0.95875 0.00000 0.00000 0.00008 0.00008 -0.95867 D53 1.53584 0.00000 0.00000 -0.00005 -0.00005 1.53579 D54 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D55 -2.95593 0.00000 0.00000 0.00007 0.00007 -2.95585 D56 -0.42087 0.00000 0.00000 0.00037 0.00037 -0.42050 D57 1.77076 0.00000 0.00000 0.00031 0.00030 1.77106 D58 -2.49274 0.00000 0.00000 0.00032 0.00032 -2.49242 D59 0.98649 0.00000 0.00000 0.00004 0.00004 0.98653 D60 -1.25617 0.00000 0.00000 -0.00003 -0.00003 -1.25621 D61 3.02083 -0.00001 0.00000 -0.00003 -0.00003 3.02080 D62 -1.13271 0.00000 0.00000 -0.00001 -0.00001 -1.13272 D63 2.90782 0.00000 0.00000 -0.00008 -0.00008 2.90774 D64 0.90164 -0.00001 0.00000 -0.00008 -0.00008 0.90156 D65 3.11379 0.00000 0.00000 0.00000 0.00000 3.11379 D66 0.87113 0.00000 0.00000 -0.00007 -0.00007 0.87106 D67 -1.13505 -0.00001 0.00000 -0.00007 -0.00007 -1.13512 D68 -0.45505 0.00000 0.00000 0.00067 0.00067 -0.45438 D69 1.26672 0.00000 0.00000 0.00102 0.00102 1.26774 D70 0.45498 0.00000 0.00000 -0.00047 -0.00047 0.45451 D71 -1.26683 0.00000 0.00000 -0.00069 -0.00069 -1.26752 D72 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D73 -1.76589 0.00000 0.00000 0.00030 0.00030 -1.76559 D74 2.00981 0.00001 0.00000 -0.00014 -0.00014 2.00966 D75 1.76572 0.00000 0.00000 0.00032 0.00032 1.76603 D76 -0.00019 0.00000 0.00000 0.00064 0.00064 0.00045 D77 -2.50768 0.00000 0.00000 0.00020 0.00020 -2.50748 D78 -2.00974 -0.00001 0.00000 -0.00004 -0.00004 -2.00978 D79 2.50754 0.00000 0.00000 0.00028 0.00028 2.50782 D80 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D81 -1.91049 0.00000 0.00000 0.00035 0.00035 -1.91014 D82 0.09844 0.00000 0.00000 0.00043 0.00043 0.09887 D83 2.69535 -0.00001 0.00000 0.00015 0.00015 2.69549 D84 1.91049 0.00000 0.00000 -0.00037 -0.00037 1.91012 D85 -0.09852 0.00000 0.00000 -0.00017 -0.00017 -0.09869 D86 -2.69521 0.00001 0.00000 -0.00060 -0.00060 -2.69582 D87 -1.57603 -0.00001 0.00000 -0.00034 -0.00034 -1.57637 D88 -0.48275 0.00000 0.00000 0.00034 0.00034 -0.48241 D89 0.48276 0.00000 0.00000 -0.00034 -0.00034 0.48242 D90 1.57604 0.00001 0.00000 0.00035 0.00035 1.57638 D91 2.59497 0.00000 0.00000 -0.00037 -0.00037 2.59460 D92 -2.59494 0.00000 0.00000 0.00031 0.00031 -2.59463 D93 1.92796 0.00000 0.00000 -0.00057 -0.00057 1.92739 D94 -0.15765 0.00000 0.00000 -0.00054 -0.00054 -0.15820 D95 -2.24017 0.00000 0.00000 -0.00055 -0.00055 -2.24072 D96 -1.92792 0.00000 0.00000 0.00044 0.00044 -1.92748 D97 0.15768 0.00000 0.00000 0.00044 0.00044 0.15813 D98 2.24020 0.00000 0.00000 0.00047 0.00047 2.24067 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.840079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3154 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3156 -DE/DX = 0.0 ! ! R17 R(10,19) 2.3514 -DE/DX = 0.0 ! ! R18 R(11,19) 2.3515 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,21) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4245 -DE/DX = 0.0 ! ! R27 R(17,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4542 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2857 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4526 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7793 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2864 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2442 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2241 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9728 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5317 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7328 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.652 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7311 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4986 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6814 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6632 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2788 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.668 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7308 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6634 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2787 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4986 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6823 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6674 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2464 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2248 -DE/DX = 0.0 ! ! A27 A(1,6,15) 98.9688 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5328 -DE/DX = 0.0 ! ! A29 A(5,6,15) 93.7279 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.6519 -DE/DX = 0.0 ! ! A31 A(4,10,19) 123.5208 -DE/DX = 0.0 ! ! A32 A(5,11,19) 123.5209 -DE/DX = 0.0 ! ! A33 A(6,15,16) 106.815 -DE/DX = 0.0 ! ! A34 A(6,15,20) 88.4707 -DE/DX = 0.0 ! ! A35 A(6,15,21) 106.8881 -DE/DX = 0.0 ! ! A36 A(16,15,20) 127.1095 -DE/DX = 0.0 ! ! A37 A(16,15,21) 108.9966 -DE/DX = 0.0 ! ! A38 A(20,15,21) 114.2789 -DE/DX = 0.0 ! ! A39 A(3,16,15) 106.8195 -DE/DX = 0.0 ! ! A40 A(3,16,18) 88.478 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.8888 -DE/DX = 0.0 ! ! A42 A(15,16,18) 127.1059 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9944 -DE/DX = 0.0 ! ! A44 A(18,16,22) 114.2768 -DE/DX = 0.0 ! ! A45 A(19,17,21) 109.8872 -DE/DX = 0.0 ! ! A46 A(19,17,22) 109.8879 -DE/DX = 0.0 ! ! A47 A(19,17,23) 110.0597 -DE/DX = 0.0 ! ! A48 A(21,17,22) 107.3902 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.7869 -DE/DX = 0.0 ! ! A50 A(22,17,23) 109.7874 -DE/DX = 0.0 ! ! A51 A(10,19,11) 60.4378 -DE/DX = 0.0 ! ! A52 A(10,19,17) 104.4816 -DE/DX = 0.0 ! ! A53 A(11,19,17) 104.4799 -DE/DX = 0.0 ! ! A54 A(15,21,17) 106.8828 -DE/DX = 0.0 ! ! A55 A(16,22,17) 106.8832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0029 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1616 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1586 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4372 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6742 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -65.2474 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4737 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5851 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 100.8417 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4437 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6778 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.2486 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.47 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5915 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.8377 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6273 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5823 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -87.988 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5752 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6202 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8095 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.0209 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9342 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.3638 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -56.5237 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 71.971 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -173.0831 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 64.8967 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -166.6086 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -51.6628 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) -178.4094 -DE/DX = 0.0 ! ! D33 D(9,3,16,18) -49.9147 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 65.0311 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7612 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7019 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7708 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0049 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.532 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.6916 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5424 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0055 -DE/DX = 0.0 ! ! D44 D(3,4,10,19) -101.4493 -DE/DX = 0.0 ! ! D45 D(5,4,10,19) 24.122 -DE/DX = 0.0 ! ! D46 D(14,4,10,19) 142.832 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6184 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5744 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) 70.0224 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5734 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6195 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) -54.9325 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 87.9971 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.81 -DE/DX = 0.0 ! ! D55 D(13,5,6,15) -169.362 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) -24.1139 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) 101.457 -DE/DX = 0.0 ! ! D58 D(13,5,11,19) -142.8236 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) 56.5216 -DE/DX = 0.0 ! ! D60 D(1,6,15,20) -71.9733 -DE/DX = 0.0 ! ! D61 D(1,6,15,21) 173.0811 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) -64.8993 -DE/DX = 0.0 ! ! D63 D(5,6,15,20) 166.6058 -DE/DX = 0.0 ! ! D64 D(5,6,15,21) 51.6602 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) 178.4068 -DE/DX = 0.0 ! ! D66 D(12,6,15,20) 49.9119 -DE/DX = 0.0 ! ! D67 D(12,6,15,21) -65.0337 -DE/DX = 0.0 ! ! D68 D(4,10,19,11) -26.0723 -DE/DX = 0.0 ! ! D69 D(4,10,19,17) 72.5778 -DE/DX = 0.0 ! ! D70 D(5,11,19,10) 26.0687 -DE/DX = 0.0 ! ! D71 D(5,11,19,17) -72.5842 -DE/DX = 0.0 ! ! D72 D(6,15,16,3) 0.0008 -DE/DX = 0.0 ! ! D73 D(6,15,16,18) -101.1782 -DE/DX = 0.0 ! ! D74 D(6,15,16,22) 115.1534 -DE/DX = 0.0 ! ! D75 D(20,15,16,3) 101.168 -DE/DX = 0.0 ! ! D76 D(20,15,16,18) -0.011 -DE/DX = 0.0 ! ! D77 D(20,15,16,22) -143.6794 -DE/DX = 0.0 ! ! D78 D(21,15,16,3) -115.1497 -DE/DX = 0.0 ! ! D79 D(21,15,16,18) 143.6713 -DE/DX = 0.0 ! ! D80 D(21,15,16,22) 0.0029 -DE/DX = 0.0 ! ! D81 D(6,15,21,17) -109.4631 -DE/DX = 0.0 ! ! D82 D(16,15,21,17) 5.6402 -DE/DX = 0.0 ! ! D83 D(20,15,21,17) 154.4321 -DE/DX = 0.0 ! ! D84 D(3,16,22,17) 109.463 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) -5.6448 -DE/DX = 0.0 ! ! D86 D(18,16,22,17) -154.4243 -DE/DX = 0.0 ! ! D87 D(21,17,19,10) -90.2997 -DE/DX = 0.0 ! ! D88 D(21,17,19,11) -27.6594 -DE/DX = 0.0 ! ! D89 D(22,17,19,10) 27.6601 -DE/DX = 0.0 ! ! D90 D(22,17,19,11) 90.3003 -DE/DX = 0.0 ! ! D91 D(23,17,19,10) 148.6808 -DE/DX = 0.0 ! ! D92 D(23,17,19,11) -148.679 -DE/DX = 0.0 ! ! D93 D(19,17,21,15) 110.464 -DE/DX = 0.0 ! ! D94 D(22,17,21,15) -9.0329 -DE/DX = 0.0 ! ! D95 D(23,17,21,15) -128.3525 -DE/DX = 0.0 ! ! D96 D(19,17,22,16) -110.4618 -DE/DX = 0.0 ! ! D97 D(21,17,22,16) 9.0347 -DE/DX = 0.0 ! ! D98 D(23,17,22,16) 128.354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118277 -0.704598 -0.656624 2 6 0 -2.118491 0.703157 -0.657463 3 6 0 -1.176219 1.364395 0.115598 4 6 0 -0.729633 0.779802 1.440134 5 6 0 -0.729368 -0.778356 1.441056 6 6 0 -1.175864 -1.364655 0.117254 7 1 0 -2.683773 -1.245647 -1.412849 8 1 0 -2.684152 1.243135 -1.414328 9 1 0 -1.074086 2.444525 0.020946 10 1 0 0.253150 1.184545 1.705698 11 1 0 0.253576 -1.182453 1.707015 12 1 0 -1.073369 -2.444858 0.023841 13 1 0 -1.418860 -1.140828 2.216156 14 1 0 -1.419321 1.142959 2.214737 15 6 0 0.739912 -0.695031 -0.997787 16 6 0 0.739619 0.694186 -0.998583 17 6 0 2.431886 0.000671 0.334583 18 1 0 0.459598 1.343570 -1.811238 19 1 0 2.265067 0.001273 1.420503 20 1 0 0.460024 -1.345514 -1.809601 21 8 0 1.823344 -1.147781 -0.248532 22 8 0 1.822927 1.148209 -0.249881 23 1 0 3.508503 0.000735 0.118941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400944 1.386628 0.000000 4 C 2.920303 2.516886 1.515118 0.000000 5 C 2.516896 2.920329 2.558885 1.558158 0.000000 6 C 1.386616 2.400954 2.729051 2.558872 1.515109 7 H 1.088299 2.165176 3.379525 4.007570 3.490391 8 H 2.165178 1.088298 2.151567 3.490383 4.007595 9 H 3.386209 2.140884 1.089069 2.214508 3.538715 10 H 3.843578 3.382447 2.145660 1.095538 2.210963 11 H 3.382428 3.843564 3.326162 2.210966 1.095540 12 H 2.140881 3.386216 3.811746 3.538711 2.214512 13 H 2.988703 3.485320 3.278317 2.183132 1.098893 14 H 3.485214 2.988611 2.124738 1.098891 2.183132 15 C 2.878494 3.200191 3.025297 3.205956 2.848453 16 C 3.200172 2.878409 2.315387 2.848398 3.205954 17 C 4.709976 4.709944 3.863434 3.438676 3.438705 18 H 3.489063 2.896182 2.527653 3.507637 4.061234 19 H 4.901675 4.901650 3.924708 3.094305 3.094331 20 H 2.896164 3.489014 3.705037 4.061161 3.507577 21 O 3.987396 4.373930 3.929504 3.617301 3.083427 22 O 4.373948 3.987352 3.029057 3.083413 3.617338 23 H 5.723604 5.723571 4.879160 4.507138 4.507164 6 7 8 9 10 6 C 0.000000 7 H 2.151551 0.000000 8 H 3.379534 2.488782 0.000000 9 H 3.811757 4.273667 2.468939 0.000000 10 H 3.326207 4.925107 4.285527 2.487468 0.000000 11 H 2.145654 4.285506 4.925090 4.214320 2.366999 12 H 1.089068 2.468925 4.273669 4.889384 4.214363 13 H 2.124743 3.844563 4.523788 4.218125 2.909217 14 H 3.278236 4.523677 3.844469 2.574098 1.748717 15 C 2.315580 3.492431 3.956540 3.766327 3.328449 16 C 3.025391 3.956536 3.492334 2.718943 2.791100 17 C 3.863574 5.547684 5.547635 4.285164 2.833443 18 H 3.705172 4.091887 3.170298 2.630815 3.526577 19 H 3.924821 5.837269 5.837231 4.367859 2.351442 20 H 2.527700 3.170307 4.091845 4.479821 4.336049 21 O 3.029205 4.656106 5.233841 4.623028 3.424072 22 O 3.929634 5.233869 4.656040 3.185352 2.507949 23 H 4.879302 6.499549 6.499496 5.194405 3.810056 11 12 13 14 15 11 H 0.000000 12 H 2.487473 0.000000 13 H 1.748713 2.574121 0.000000 14 H 2.909279 4.218072 2.283788 0.000000 15 C 2.791068 2.719119 3.897238 4.284951 0.000000 16 C 3.328404 3.766414 4.284957 3.897158 1.389217 17 C 2.833441 4.285322 4.435266 4.435267 2.263181 18 H 4.336051 4.479921 5.091241 4.447364 2.212729 19 H 2.351466 4.367994 3.938118 3.938143 2.942629 20 H 3.526443 2.630848 4.447339 5.091143 1.077269 21 O 2.507895 3.185520 4.072668 4.672265 1.392908 22 O 3.424076 4.623157 4.672282 4.072658 2.264910 23 H 3.810048 5.194566 5.475435 5.475444 3.065333 16 17 18 19 20 16 C 0.000000 17 C 2.263198 0.000000 18 H 1.077273 3.209025 0.000000 19 H 2.942635 1.098659 3.937719 0.000000 20 H 2.212759 3.209047 2.689085 3.937714 0.000000 21 O 2.264925 1.424531 3.241711 2.073915 2.081989 22 O 1.392928 1.424526 2.081986 2.073918 3.241741 23 H 3.065364 1.098001 3.850275 1.800055 3.850310 21 22 23 21 O 0.000000 22 O 2.295991 0.000000 23 H 2.072170 2.072171 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109591 0.703767 -0.726870 2 6 0 2.109532 -0.703989 -0.726762 3 6 0 1.193899 -1.364522 0.078253 4 6 0 0.792584 -0.778953 1.416773 5 6 0 0.792622 0.779206 1.416648 6 6 0 1.194075 1.364528 0.078071 7 1 0 2.649214 1.244196 -1.502201 8 1 0 2.649110 -1.244586 -1.502006 9 1 0 1.088428 -2.444696 -0.012150 10 1 0 -0.180700 -1.183323 1.715783 11 1 0 -0.180669 1.183675 1.715510 12 1 0 1.088659 2.444689 -0.012544 13 1 0 1.508062 1.142063 2.167678 14 1 0 1.508077 -1.141725 2.167791 15 6 0 -0.758524 0.694533 -0.970915 16 6 0 -0.758500 -0.694684 -0.970780 17 6 0 -2.404469 0.000059 0.418531 18 1 0 -0.506308 -1.344668 -1.792021 19 1 0 -2.200924 0.000153 1.498170 20 1 0 -0.506211 1.344417 -1.792193 21 8 0 -1.815849 1.148000 -0.185661 22 8 0 -1.815877 -1.147991 -0.185468 23 1 0 -3.487778 0.000062 0.239519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100522 1.0126935 0.9486278 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10712 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24269 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09204 1.09917 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26210 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 2 2S 0.00011 0.00000 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00117 0.00012 0.00019 0.00040 0.00110 7 3PX 0.00046 -0.00006 -0.00024 0.00002 -0.00054 8 3PY 0.00015 -0.00022 -0.00025 0.00017 -0.00035 9 3PZ -0.00027 0.00009 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00065 -0.00097 0.00019 0.00041 -0.00110 22 3PX -0.00027 0.00038 -0.00024 0.00002 0.00054 23 3PY 0.00027 -0.00003 0.00025 -0.00017 -0.00035 24 3PZ 0.00021 -0.00020 0.00019 -0.00007 -0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 28 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 30 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00007 -0.00013 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00066 0.00094 -0.00079 0.00148 0.00369 37 3PX 0.00008 0.00010 0.00019 -0.00090 -0.00076 38 3PY -0.00033 0.00036 -0.00067 0.00037 0.00137 39 3PZ -0.00013 -0.00019 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 47 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 48 2PX 0.00002 -0.00001 0.00006 0.00013 0.00015 49 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 50 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 51 3S 0.00049 0.00010 0.00051 -0.00023 0.00028 52 3PX -0.00002 -0.00012 -0.00002 -0.00054 -0.00141 53 3PY 0.00012 -0.00016 -0.00001 0.00019 0.00084 54 3PZ -0.00034 0.00030 -0.00041 -0.00027 -0.00056 55 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 -0.00003 60 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 62 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 63 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 64 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 65 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 66 3S -0.00014 0.00047 0.00051 -0.00023 -0.00029 67 3PX -0.00009 -0.00008 -0.00002 -0.00054 0.00141 68 3PY 0.00020 -0.00003 0.00001 -0.00019 0.00084 69 3PZ 0.00043 -0.00016 -0.00041 -0.00027 0.00056 70 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 71 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 74 4XZ 0.00003 0.00000 -0.00003 -0.00001 0.00003 75 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 76 6 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 77 2S -0.00015 0.00000 0.00012 -0.00041 0.00085 78 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 79 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S 0.00114 -0.00013 -0.00079 0.00148 -0.00369 82 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 83 3PY -0.00047 0.00012 0.00067 -0.00037 0.00137 84 3PZ -0.00011 -0.00021 -0.00037 0.00000 0.00002 85 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 86 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 87 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 88 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 89 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 90 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 92 2S -0.00008 0.00006 0.00012 -0.00020 0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 94 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 96 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 97 10 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 98 2S 0.00010 -0.00043 0.00010 -0.00027 -0.00023 99 11 H 1S 0.00010 -0.00001 -0.00007 -0.00004 0.00018 100 2S -0.00043 -0.00012 0.00010 -0.00027 0.00023 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 102 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 103 13 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 104 2S -0.00012 0.00003 0.00012 0.00049 -0.00082 105 14 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 106 2S 0.00009 -0.00009 0.00012 0.00049 0.00082 107 15 C 1S 0.00001 0.00000 -0.00012 0.70262 -0.70179 108 2S 0.00028 0.00013 -0.00038 0.03463 -0.03558 109 2PX -0.00026 -0.00002 -0.00006 -0.00041 0.00036 110 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 111 2PZ 0.00021 0.00002 0.00002 0.00060 -0.00067 112 3S -0.00224 -0.00028 0.00089 -0.00717 0.01899 113 3PX 0.00110 -0.00013 -0.00066 -0.00005 -0.00024 114 3PY -0.00061 -0.00021 -0.00057 -0.00047 -0.00480 115 3PZ -0.00095 0.00020 0.00080 -0.00080 0.00264 116 4XX 0.00012 -0.00001 0.00007 -0.00640 0.00611 117 4YY 0.00013 -0.00008 -0.00003 -0.00645 0.00589 118 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 119 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 120 4XZ -0.00007 0.00000 -0.00018 -0.00019 0.00019 121 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 122 16 C 1S -0.00001 0.00001 -0.00012 0.70145 0.70296 123 2S -0.00002 0.00031 -0.00038 0.03457 0.03563 124 2PX 0.00010 -0.00024 -0.00006 -0.00041 -0.00036 125 2PY 0.00002 -0.00015 -0.00014 -0.00024 0.00010 126 2PZ -0.00008 0.00019 0.00002 0.00060 0.00067 127 3S 0.00081 -0.00211 0.00089 -0.00714 -0.01900 128 3PX -0.00063 0.00091 -0.00066 -0.00005 0.00024 129 3PY -0.00010 0.00063 0.00057 0.00048 -0.00480 130 3PZ 0.00062 -0.00074 0.00080 -0.00080 -0.00264 131 4XX -0.00006 0.00011 0.00007 -0.00639 -0.00612 132 4YY -0.00013 0.00007 -0.00003 -0.00644 -0.00590 133 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 134 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 135 4XZ 0.00003 -0.00006 -0.00018 -0.00019 -0.00019 136 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 137 17 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 138 2S 0.00018 0.00030 0.04864 -0.00058 0.00000 139 2PX 0.00008 0.00014 0.00077 0.00008 0.00000 140 2PY 0.00036 -0.00022 0.00000 0.00000 0.00008 141 2PZ -0.00011 -0.00018 -0.00066 -0.00010 0.00000 142 3S -0.00147 -0.00245 -0.01350 0.00274 0.00000 143 3PX -0.00022 -0.00037 -0.00060 0.00136 0.00000 144 3PY -0.00098 0.00059 0.00000 0.00000 0.00025 145 3PZ 0.00030 0.00050 -0.00001 -0.00099 0.00000 146 4XX 0.00004 0.00007 -0.00875 0.00007 0.00000 147 4YY 0.00020 0.00033 -0.00875 0.00003 0.00000 148 4ZZ 0.00005 0.00009 -0.00878 0.00002 0.00000 149 4XY 0.00011 -0.00007 0.00000 0.00000 -0.00002 150 4XZ -0.00005 -0.00008 -0.00006 -0.00025 0.00000 151 4YZ -0.00014 0.00009 0.00000 0.00000 0.00003 152 18 H 1S 0.00003 0.00012 0.00006 -0.00026 -0.00012 153 2S 0.00010 0.00006 0.00039 0.00139 0.00070 154 19 H 1S 0.00006 0.00010 -0.00007 -0.00013 0.00000 155 2S 0.00009 0.00014 0.00276 -0.00005 0.00000 156 20 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 157 2S 0.00001 0.00012 0.00039 0.00139 -0.00070 158 21 O 1S 0.96304 0.24088 -0.00007 -0.00003 0.00014 159 2S 0.02495 0.00631 0.00001 0.00009 0.00035 160 2PX 0.00025 0.00006 0.00009 -0.00008 0.00006 161 2PY -0.00086 -0.00019 0.00000 -0.00004 -0.00003 162 2PZ -0.00010 -0.00001 -0.00006 0.00006 -0.00002 163 3S 0.01285 0.00302 0.00114 0.00001 -0.00351 164 3PX 0.00037 -0.00002 -0.00053 0.00028 -0.00045 165 3PY -0.00035 -0.00018 0.00039 0.00072 0.00031 166 3PZ -0.00015 -0.00003 0.00039 -0.00014 -0.00008 167 4XX -0.00798 -0.00197 -0.00010 -0.00015 0.00038 168 4YY -0.00804 -0.00205 -0.00050 -0.00004 0.00038 169 4ZZ -0.00799 -0.00198 -0.00002 -0.00008 0.00034 170 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 171 4XZ 0.00003 0.00003 0.00020 0.00032 -0.00037 172 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 173 22 O 1S -0.24086 0.96304 -0.00007 -0.00003 -0.00014 174 2S -0.00618 0.02498 0.00001 0.00009 -0.00035 175 2PX -0.00006 0.00025 0.00009 -0.00008 -0.00006 176 2PY -0.00024 0.00085 0.00000 0.00004 -0.00003 177 2PZ 0.00004 -0.00009 -0.00006 0.00006 0.00002 178 3S -0.00339 0.01276 0.00114 0.00000 0.00351 179 3PX -0.00019 0.00032 -0.00053 0.00028 0.00045 180 3PY 0.00000 0.00039 -0.00039 -0.00072 0.00031 181 3PZ 0.00004 -0.00015 0.00039 -0.00014 0.00008 182 4XX 0.00202 -0.00797 -0.00010 -0.00015 -0.00038 183 4YY 0.00198 -0.00806 -0.00050 -0.00004 -0.00038 184 4ZZ 0.00202 -0.00798 -0.00002 -0.00008 -0.00034 185 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 186 4XZ 0.00001 0.00004 0.00020 0.00032 0.00037 187 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 188 23 H 1S 0.00009 0.00015 -0.00018 -0.00007 0.00000 189 2S 0.00007 0.00011 0.00240 0.00015 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 1 1 C 1S -0.01086 0.01292 -0.00068 0.00056 0.70388 2 2S -0.00007 0.00020 -0.00022 0.00022 0.03496 3 2PX 0.00001 0.00013 0.00005 -0.00008 -0.00024 4 2PY 0.00014 -0.00008 0.00007 0.00004 0.00013 5 2PZ 0.00012 -0.00017 -0.00011 0.00007 -0.00002 6 3S -0.01047 0.00402 0.00052 -0.00042 -0.00767 7 3PX 0.00392 -0.00147 -0.00034 0.00050 0.00093 8 3PY 0.00110 0.00035 0.00003 -0.00006 -0.00066 9 3PZ -0.00422 0.00140 0.00032 -0.00030 -0.00042 10 4XX 0.00020 -0.00025 -0.00007 0.00004 -0.00673 11 4YY 0.00029 -0.00023 -0.00002 0.00003 -0.00678 12 4ZZ 0.00023 -0.00028 -0.00004 0.00003 -0.00667 13 4XY -0.00009 0.00013 -0.00007 0.00002 -0.00001 14 4XZ -0.00003 0.00003 -0.00005 0.00004 -0.00011 15 4YZ 0.00008 -0.00009 0.00000 0.00005 -0.00001 16 2 C 1S 0.01260 0.01121 -0.00068 -0.00056 0.69971 17 2S 0.00010 0.00019 -0.00022 -0.00022 0.03474 18 2PX 0.00001 0.00013 0.00005 0.00008 -0.00024 19 2PY 0.00015 0.00005 -0.00007 0.00004 -0.00014 20 2PZ -0.00014 -0.00015 -0.00010 -0.00007 -0.00002 21 3S 0.01094 0.00247 0.00052 0.00042 -0.00757 22 3PX -0.00409 -0.00089 -0.00034 -0.00050 0.00091 23 3PY 0.00104 -0.00050 -0.00003 -0.00006 0.00068 24 3PZ 0.00438 0.00078 0.00032 0.00030 -0.00041 25 4XX -0.00024 -0.00021 -0.00007 -0.00004 -0.00670 26 4YY -0.00032 -0.00019 -0.00002 -0.00003 -0.00675 27 4ZZ -0.00027 -0.00025 -0.00004 -0.00003 -0.00663 28 4XY -0.00011 -0.00012 0.00007 0.00002 0.00000 29 4XZ 0.00004 0.00003 -0.00005 -0.00004 -0.00011 30 4YZ 0.00010 0.00008 0.00000 0.00005 0.00001 31 3 C 1S 0.75122 0.64919 -0.01396 -0.01382 -0.01231 32 2S 0.03895 0.03241 -0.00083 -0.00073 -0.00083 33 2PX -0.00032 -0.00009 0.00001 -0.00004 -0.00019 34 2PY 0.00053 0.00007 -0.00005 0.00002 -0.00009 35 2PZ 0.00005 -0.00001 -0.00012 0.00008 0.00010 36 3S -0.02293 -0.01091 0.00285 0.00391 0.00249 37 3PX -0.00037 0.00022 -0.00061 -0.00047 0.00092 38 3PY -0.00672 -0.00064 0.00038 0.00097 0.00060 39 3PZ -0.00041 -0.00002 0.00167 0.00178 -0.00083 40 4XX -0.00641 -0.00596 -0.00001 0.00007 -0.00002 41 4YY -0.00629 -0.00577 0.00008 0.00004 0.00009 42 4ZZ -0.00645 -0.00588 -0.00013 -0.00010 0.00000 43 4XY 0.00005 0.00009 0.00003 0.00007 -0.00003 44 4XZ -0.00005 -0.00016 0.00004 0.00002 0.00008 45 4YZ -0.00003 -0.00003 -0.00006 -0.00003 0.00001 46 4 C 1S 0.01463 0.01280 0.70138 0.70283 0.00037 47 2S 0.00038 0.00048 0.03527 0.03606 -0.00015 48 2PX -0.00011 -0.00003 -0.00001 -0.00002 -0.00010 49 2PY 0.00007 0.00000 -0.00003 0.00003 -0.00004 50 2PZ -0.00022 0.00007 -0.00014 -0.00020 0.00004 51 3S 0.00773 0.00222 -0.01066 -0.01973 0.00035 52 3PX 0.00215 0.00023 0.00002 0.00000 0.00037 53 3PY 0.00034 -0.00044 0.00121 -0.00268 -0.00002 54 3PZ -0.00311 -0.00105 0.00085 0.00192 -0.00019 55 4XX -0.00017 -0.00022 -0.00627 -0.00602 -0.00007 56 4YY -0.00023 -0.00023 -0.00663 -0.00598 -0.00005 57 4ZZ -0.00021 -0.00031 -0.00636 -0.00612 0.00000 58 4XY 0.00005 0.00003 0.00000 0.00000 -0.00001 59 4XZ 0.00008 0.00006 0.00003 0.00004 -0.00004 60 4YZ -0.00017 -0.00015 -0.00006 0.00005 0.00002 61 5 C 1S -0.01264 0.01479 0.70258 -0.70163 0.00037 62 2S -0.00030 0.00053 0.03533 -0.03600 -0.00015 63 2PX 0.00010 -0.00004 -0.00001 0.00002 -0.00010 64 2PY 0.00007 -0.00001 0.00003 0.00003 0.00004 65 2PZ 0.00023 0.00004 -0.00014 0.00020 0.00004 66 3S -0.00733 0.00331 -0.01070 0.01972 0.00034 67 3PX -0.00210 0.00054 0.00002 0.00000 0.00037 68 3PY 0.00040 0.00038 -0.00120 -0.00268 0.00002 69 3PZ 0.00293 -0.00149 0.00086 -0.00192 -0.00019 70 4XX 0.00014 -0.00024 -0.00628 0.00601 -0.00007 71 4YY 0.00019 -0.00026 -0.00664 0.00597 -0.00005 72 4ZZ 0.00016 -0.00034 -0.00637 0.00611 0.00000 73 4XY 0.00004 -0.00004 0.00000 0.00000 0.00001 74 4XZ -0.00007 0.00007 0.00003 -0.00004 -0.00004 75 4YZ -0.00014 0.00018 0.00006 0.00005 -0.00002 76 6 C 1S -0.64952 0.75094 -0.01399 0.01380 -0.01239 77 2S -0.03385 0.03770 -0.00083 0.00073 -0.00084 78 2PX 0.00030 -0.00013 0.00001 0.00004 -0.00019 79 2PY 0.00051 -0.00015 0.00005 0.00002 0.00009 80 2PZ -0.00005 0.00000 -0.00012 -0.00008 0.00010 81 3S 0.02111 -0.01411 0.00286 -0.00391 0.00252 82 3PX 0.00039 0.00017 -0.00061 0.00047 0.00093 83 3PY -0.00656 0.00160 -0.00038 0.00097 -0.00061 84 3PZ 0.00040 -0.00008 0.00168 -0.00178 -0.00083 85 4XX 0.00548 -0.00682 -0.00001 -0.00007 -0.00002 86 4YY 0.00539 -0.00662 0.00008 -0.00004 0.00009 87 4ZZ 0.00553 -0.00676 -0.00013 0.00010 0.00000 88 4XY 0.00003 -0.00010 -0.00003 0.00007 0.00003 89 4XZ 0.00003 -0.00016 0.00004 -0.00002 0.00008 90 4YZ -0.00003 0.00004 0.00006 -0.00003 -0.00001 91 7 H 1S -0.00007 -0.00007 0.00001 -0.00001 -0.00031 92 2S -0.00111 0.00038 0.00026 -0.00024 0.00135 93 8 H 1S 0.00006 -0.00008 0.00001 0.00001 -0.00031 94 2S 0.00115 0.00022 0.00026 0.00024 0.00134 95 9 H 1S -0.00021 -0.00010 -0.00011 -0.00006 -0.00004 96 2S 0.00037 0.00167 -0.00002 -0.00006 0.00009 97 10 H 1S -0.00013 -0.00009 -0.00010 0.00031 0.00001 98 2S 0.00060 0.00006 0.00220 0.00212 0.00030 99 11 H 1S 0.00012 -0.00010 -0.00010 -0.00031 0.00001 100 2S -0.00059 0.00014 0.00220 -0.00211 0.00031 101 12 H 1S 0.00020 -0.00013 -0.00011 0.00006 -0.00004 102 2S -0.00013 0.00170 -0.00002 0.00006 0.00009 103 13 H 1S 0.00038 -0.00015 -0.00009 -0.00020 -0.00005 104 2S 0.00014 0.00013 0.00178 -0.00177 -0.00014 105 14 H 1S -0.00040 -0.00009 -0.00009 0.00020 -0.00005 106 2S -0.00012 0.00015 0.00177 0.00178 -0.00013 107 15 C 1S 0.00019 -0.00012 0.00002 0.00002 0.00002 108 2S 0.00123 -0.00067 -0.00013 0.00039 -0.00005 109 2PX 0.00019 -0.00011 -0.00004 0.00004 -0.00015 110 2PY 0.00009 0.00004 0.00016 0.00001 0.00000 111 2PZ 0.00006 -0.00003 -0.00015 0.00021 0.00000 112 3S -0.00904 0.00312 0.00024 -0.00368 -0.00014 113 3PX -0.00087 0.00058 -0.00034 0.00111 0.00081 114 3PY 0.00201 0.00044 -0.00049 0.00201 -0.00015 115 3PZ -0.00311 0.00089 0.00081 -0.00242 -0.00039 116 4XX 0.00004 -0.00003 -0.00012 0.00011 -0.00014 117 4YY 0.00024 -0.00018 -0.00008 0.00005 -0.00006 118 4ZZ 0.00023 -0.00017 -0.00008 0.00012 -0.00013 119 4XY 0.00005 0.00006 -0.00002 0.00005 0.00006 120 4XZ -0.00002 0.00007 -0.00005 0.00009 0.00008 121 4YZ 0.00004 0.00005 0.00006 0.00004 -0.00006 122 16 C 1S -0.00020 -0.00009 0.00002 -0.00002 0.00002 123 2S -0.00131 -0.00049 -0.00013 -0.00039 -0.00005 124 2PX -0.00021 -0.00008 -0.00004 -0.00004 -0.00014 125 2PY 0.00008 -0.00005 -0.00016 0.00001 0.00000 126 2PZ -0.00006 -0.00002 -0.00015 -0.00021 -0.00001 127 3S 0.00940 0.00178 0.00024 0.00368 -0.00014 128 3PX 0.00094 0.00045 -0.00033 -0.00111 0.00080 129 3PY 0.00193 -0.00072 0.00049 0.00201 0.00015 130 3PZ 0.00321 0.00043 0.00080 0.00242 -0.00038 131 4XX -0.00005 -0.00002 -0.00012 -0.00011 -0.00014 132 4YY -0.00026 -0.00014 -0.00008 -0.00005 -0.00006 133 4ZZ -0.00025 -0.00014 -0.00008 -0.00012 -0.00013 134 4XY 0.00004 -0.00007 0.00002 0.00005 -0.00006 135 4XZ 0.00003 0.00006 -0.00005 -0.00009 0.00008 136 4YZ 0.00003 -0.00006 -0.00006 0.00004 0.00006 137 17 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 138 2S 0.00001 0.00018 -0.00003 0.00000 -0.00008 139 2PX 0.00001 0.00010 -0.00002 0.00000 0.00000 140 2PY -0.00012 0.00001 0.00000 -0.00002 0.00000 141 2PZ 0.00000 0.00006 -0.00010 0.00000 0.00003 142 3S -0.00006 -0.00087 0.00104 0.00000 0.00030 143 3PX -0.00005 -0.00065 0.00041 0.00000 0.00000 144 3PY 0.00024 -0.00002 0.00000 0.00026 0.00000 145 3PZ -0.00001 -0.00018 0.00032 0.00000 -0.00006 146 4XX 0.00000 0.00007 -0.00007 0.00000 -0.00002 147 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 148 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00004 149 4XY -0.00005 0.00000 0.00000 0.00003 0.00000 150 4XZ 0.00000 0.00003 -0.00001 0.00000 0.00000 151 4YZ -0.00004 0.00000 0.00000 -0.00002 0.00000 152 18 H 1S -0.00023 -0.00013 0.00008 0.00014 -0.00011 153 2S 0.00037 -0.00031 0.00057 0.00118 -0.00007 154 19 H 1S 0.00001 0.00009 -0.00004 0.00000 0.00001 155 2S 0.00002 0.00031 -0.00076 0.00000 -0.00006 156 20 H 1S 0.00021 -0.00016 0.00008 -0.00014 -0.00011 157 2S -0.00041 -0.00025 0.00058 -0.00118 -0.00007 158 21 O 1S -0.00010 0.00004 0.00006 -0.00003 -0.00004 159 2S -0.00050 0.00017 0.00028 -0.00016 -0.00019 160 2PX -0.00007 0.00004 0.00001 0.00002 0.00000 161 2PY 0.00003 0.00000 -0.00002 -0.00003 0.00001 162 2PZ -0.00002 -0.00002 0.00002 0.00001 0.00003 163 3S 0.00302 -0.00097 -0.00149 0.00146 0.00103 164 3PX 0.00127 -0.00057 -0.00023 0.00053 0.00029 165 3PY -0.00049 -0.00006 0.00044 -0.00020 -0.00015 166 3PZ -0.00020 0.00028 -0.00015 -0.00022 -0.00032 167 4XX -0.00012 0.00003 0.00016 0.00001 -0.00008 168 4YY -0.00030 0.00012 0.00011 -0.00007 -0.00011 169 4ZZ -0.00035 0.00016 0.00019 -0.00006 -0.00009 170 4XY -0.00006 0.00001 0.00004 -0.00004 -0.00004 171 4XZ -0.00002 0.00002 0.00000 0.00002 -0.00006 172 4YZ 0.00000 0.00001 0.00001 0.00004 0.00004 173 22 O 1S 0.00011 0.00002 0.00006 0.00003 -0.00004 174 2S 0.00052 0.00010 0.00028 0.00016 -0.00019 175 2PX 0.00008 0.00003 0.00001 -0.00002 0.00000 176 2PY 0.00003 0.00000 0.00002 -0.00003 -0.00001 177 2PZ 0.00002 -0.00003 0.00002 -0.00001 0.00003 178 3S -0.00313 -0.00052 -0.00149 -0.00146 0.00102 179 3PX -0.00134 -0.00038 -0.00023 -0.00053 0.00029 180 3PY -0.00047 0.00013 -0.00044 -0.00020 0.00015 181 3PZ 0.00023 0.00024 -0.00015 0.00022 -0.00032 182 4XX 0.00012 0.00002 0.00016 -0.00001 -0.00008 183 4YY 0.00032 0.00008 0.00011 0.00007 -0.00011 184 4ZZ 0.00036 0.00011 0.00019 0.00006 -0.00009 185 4XY -0.00006 0.00000 -0.00004 -0.00004 0.00004 186 4XZ 0.00002 0.00002 0.00000 -0.00002 -0.00005 187 4YZ 0.00000 -0.00001 -0.00001 0.00004 -0.00004 188 23 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 189 2S -0.00002 -0.00026 0.00013 0.00000 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10712 -1.01317 -0.82908 -0.76590 1 1 C 1S -0.70000 -0.00034 -0.00002 -0.09538 0.01854 2 2S -0.03547 0.00232 -0.00271 0.18220 -0.03477 3 2PX 0.00026 -0.00108 0.00075 -0.03994 0.00118 4 2PY 0.00029 -0.00042 -0.00050 -0.02997 0.00676 5 2PZ -0.00005 0.00015 -0.00009 0.03308 -0.00784 6 3S 0.01696 -0.00444 0.02195 0.11187 -0.03010 7 3PX -0.00239 0.00291 -0.00854 -0.00064 0.00202 8 3PY -0.00338 0.00016 -0.01026 -0.00183 0.00013 9 3PZ 0.00172 -0.00115 0.00564 -0.00174 -0.00222 10 4XX 0.00644 0.00025 -0.00018 -0.00440 0.00179 11 4YY 0.00609 0.00030 -0.00009 0.00298 -0.00056 12 4ZZ 0.00635 0.00041 -0.00045 -0.00337 0.00066 13 4XY 0.00012 0.00008 0.00026 -0.00028 0.00023 14 4XZ 0.00014 0.00007 -0.00015 -0.00711 0.00167 15 4YZ -0.00004 -0.00005 -0.00006 -0.00046 0.00014 16 2 C 1S 0.70417 -0.00034 0.00002 -0.09538 0.01854 17 2S 0.03568 0.00232 0.00271 0.18220 -0.03476 18 2PX -0.00026 -0.00108 -0.00075 -0.03994 0.00117 19 2PY 0.00029 0.00042 -0.00050 0.02998 -0.00677 20 2PZ 0.00005 0.00015 0.00009 0.03308 -0.00784 21 3S -0.01700 -0.00444 -0.02195 0.11187 -0.03009 22 3PX 0.00240 0.00292 0.00854 -0.00063 0.00202 23 3PY -0.00337 -0.00016 -0.01026 0.00183 -0.00014 24 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 25 4XX -0.00648 0.00025 0.00018 -0.00440 0.00179 26 4YY -0.00613 0.00030 0.00009 0.00298 -0.00056 27 4ZZ -0.00639 0.00041 0.00045 -0.00337 0.00066 28 4XY 0.00012 -0.00008 0.00026 0.00028 -0.00023 29 4XZ -0.00014 0.00007 0.00015 -0.00711 0.00167 30 4YZ -0.00004 0.00005 -0.00006 0.00046 -0.00014 31 3 C 1S -0.01208 -0.00188 -0.00246 -0.09139 0.01322 32 2S -0.00074 0.00225 0.00017 0.17062 -0.02626 33 2PX -0.00009 -0.00154 -0.00109 0.02433 -0.01435 34 2PY -0.00010 0.00063 -0.00058 0.04654 -0.00801 35 2PZ 0.00002 -0.00023 -0.00070 0.00318 -0.01051 36 3S 0.00446 0.00686 0.02164 0.13187 -0.01328 37 3PX 0.00093 -0.00007 -0.00423 0.00050 -0.00160 38 3PY 0.00162 0.00220 0.01160 0.01393 0.00134 39 3PZ -0.00061 -0.00034 0.00365 0.00078 -0.00607 40 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY -0.00005 -0.00001 -0.00005 0.00343 -0.00112 44 4XZ 0.00016 -0.00007 -0.00012 -0.00599 0.00192 45 4YZ 0.00006 -0.00001 0.00009 0.00074 -0.00092 46 4 C 1S 0.00027 -0.00166 -0.00115 -0.08158 0.02466 47 2S -0.00014 0.00239 0.00198 0.15286 -0.04711 48 2PX -0.00008 -0.00108 -0.00111 0.01408 -0.00546 49 2PY 0.00003 -0.00017 -0.00083 0.01819 -0.00662 50 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 51 3S -0.00017 -0.00019 -0.00794 0.11365 -0.03489 52 3PX 0.00035 -0.00161 -0.00279 0.00242 -0.00123 53 3PY 0.00006 0.00162 0.00171 0.00282 -0.00327 54 3PZ -0.00005 -0.00105 0.00241 -0.00208 0.00027 55 4XX -0.00005 0.00007 0.00018 -0.00224 0.00040 56 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 57 4ZZ -0.00001 -0.00021 -0.00035 0.00107 0.00072 58 4XY 0.00004 0.00001 0.00000 -0.00006 -0.00006 59 4XZ -0.00002 0.00030 0.00037 -0.00194 0.00065 60 4YZ -0.00001 0.00008 0.00004 0.00015 0.00012 61 5 C 1S -0.00026 -0.00166 0.00115 -0.08158 0.02466 62 2S 0.00014 0.00239 -0.00198 0.15286 -0.04712 63 2PX 0.00007 -0.00108 0.00111 0.01408 -0.00547 64 2PY 0.00003 0.00017 -0.00083 -0.01820 0.00662 65 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00014 66 3S 0.00017 -0.00019 0.00794 0.11365 -0.03490 67 3PX -0.00035 -0.00161 0.00280 0.00242 -0.00123 68 3PY 0.00006 -0.00162 0.00171 -0.00282 0.00327 69 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00027 70 4XX 0.00005 0.00007 -0.00018 -0.00224 0.00040 71 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 72 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 73 4XY 0.00004 -0.00001 0.00000 0.00006 0.00006 74 4XZ 0.00002 0.00030 -0.00037 -0.00194 0.00065 75 4YZ -0.00001 -0.00008 0.00004 -0.00015 -0.00012 76 6 C 1S 0.01201 -0.00188 0.00246 -0.09139 0.01323 77 2S 0.00074 0.00225 -0.00017 0.17062 -0.02628 78 2PX 0.00009 -0.00154 0.00109 0.02432 -0.01435 79 2PY -0.00010 -0.00063 -0.00058 -0.04654 0.00801 80 2PZ -0.00002 -0.00023 0.00070 0.00318 -0.01051 81 3S -0.00445 0.00685 -0.02164 0.13186 -0.01331 82 3PX -0.00093 -0.00007 0.00423 0.00049 -0.00160 83 3PY 0.00161 -0.00220 0.01160 -0.01393 -0.00134 84 3PZ 0.00060 -0.00034 -0.00365 0.00078 -0.00607 85 4XX 0.00009 0.00010 0.00015 -0.00551 0.00153 86 4YY 0.00006 -0.00028 0.00082 0.00086 -0.00027 87 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 88 4XY -0.00005 0.00001 -0.00005 -0.00343 0.00112 89 4XZ -0.00016 -0.00007 0.00012 -0.00599 0.00192 90 4YZ 0.00006 0.00001 0.00009 -0.00074 0.00092 91 7 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00830 92 2S -0.00074 -0.00043 0.00320 0.00181 -0.00145 93 8 H 1S -0.00025 0.00012 -0.00004 0.03707 -0.00830 94 2S 0.00075 -0.00043 -0.00320 0.00181 -0.00145 95 9 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00454 96 2S 0.00013 0.00104 0.00364 0.00635 0.00024 97 10 H 1S 0.00002 0.00209 0.00253 0.03706 -0.01329 98 2S 0.00033 0.00186 0.00187 0.00201 -0.00618 99 11 H 1S -0.00002 0.00209 -0.00253 0.03706 -0.01329 100 2S -0.00032 0.00186 -0.00187 0.00201 -0.00618 101 12 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00455 102 2S -0.00012 0.00104 -0.00365 0.00635 0.00024 103 13 H 1S 0.00005 0.00050 -0.00061 0.03922 -0.01538 104 2S 0.00007 0.00121 -0.00136 0.00320 -0.00367 105 14 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01538 106 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 107 15 C 1S -0.00001 -0.05622 0.04408 -0.02571 -0.12240 108 2S -0.00003 0.10428 -0.08664 0.05207 0.24580 109 2PX 0.00007 -0.05980 0.06052 0.01488 -0.02203 110 2PY 0.00003 -0.00910 -0.04362 -0.01419 -0.06651 111 2PZ -0.00003 0.04383 -0.04454 0.00150 -0.00992 112 3S 0.00084 0.03496 0.00910 0.03217 0.17211 113 3PX -0.00159 0.00366 -0.01822 0.00320 0.00226 114 3PY -0.00011 0.00021 -0.01692 -0.00195 -0.01028 115 3PZ 0.00139 -0.00409 0.02569 -0.00107 -0.00591 116 4XX 0.00011 0.00382 -0.00644 -0.00140 -0.00970 117 4YY 0.00005 -0.00146 0.00861 0.00137 0.00604 118 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 119 4XY 0.00002 -0.00226 0.00613 -0.00011 -0.00065 120 4XZ -0.00007 -0.01131 0.01155 0.00055 -0.00474 121 4YZ 0.00005 0.00084 -0.00359 -0.00100 -0.00231 122 16 C 1S 0.00001 -0.05621 -0.04408 -0.02571 -0.12240 123 2S 0.00003 0.10427 0.08665 0.05207 0.24580 124 2PX -0.00007 -0.05979 -0.06053 0.01488 -0.02204 125 2PY 0.00003 0.00912 -0.04361 0.01419 0.06651 126 2PZ 0.00003 0.04382 0.04455 0.00150 -0.00993 127 3S -0.00084 0.03496 -0.00910 0.03217 0.17212 128 3PX 0.00159 0.00366 0.01821 0.00320 0.00226 129 3PY -0.00011 -0.00020 -0.01692 0.00195 0.01028 130 3PZ -0.00139 -0.00408 -0.02569 -0.00107 -0.00591 131 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 132 4YY -0.00005 -0.00146 -0.00861 0.00137 0.00604 133 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 134 4XY 0.00002 0.00226 0.00613 0.00011 0.00065 135 4XZ 0.00007 -0.01131 -0.01155 0.00055 -0.00474 136 4YZ 0.00005 -0.00084 -0.00358 0.00099 0.00231 137 17 C 1S 0.00000 -0.08318 -0.00001 0.01835 0.11737 138 2S 0.00000 0.16013 0.00001 -0.03864 -0.24499 139 2PX 0.00000 0.06130 0.00000 -0.00172 0.01011 140 2PY 0.00002 0.00000 -0.12745 0.00000 0.00000 141 2PZ 0.00000 -0.05988 0.00001 0.00671 -0.00419 142 3S 0.00000 0.02856 0.00000 -0.02225 -0.17825 143 3PX 0.00000 -0.00867 0.00000 0.00494 0.00892 144 3PY -0.00011 0.00000 -0.00620 0.00000 0.00000 145 3PZ 0.00000 0.01225 0.00000 -0.00136 -0.00931 146 4XX 0.00000 -0.00115 0.00000 0.00107 0.00503 147 4YY 0.00000 0.00726 0.00000 -0.00128 -0.00324 148 4ZZ 0.00000 -0.00225 0.00000 0.00059 0.00458 149 4XY 0.00000 0.00000 -0.01755 0.00000 0.00000 150 4XZ 0.00000 -0.00959 0.00000 0.00019 -0.00357 151 4YZ 0.00001 0.00000 0.01776 0.00000 0.00000 152 18 H 1S -0.00023 0.01252 0.01447 0.01509 0.06814 153 2S -0.00031 -0.00346 -0.00848 0.00255 0.01258 154 19 H 1S 0.00000 0.02534 0.00000 -0.00826 -0.07518 155 2S 0.00000 -0.00229 0.00000 0.00195 -0.01514 156 20 H 1S 0.00023 0.01252 -0.01447 0.01509 0.06814 157 2S 0.00031 -0.00346 0.00848 0.00255 0.01258 158 21 O 1S 0.00006 -0.13126 0.15241 0.00883 0.01419 159 2S 0.00030 0.28414 -0.33478 -0.02049 -0.03361 160 2PX 0.00002 0.02240 -0.03038 0.02009 0.12267 161 2PY 0.00000 -0.08689 0.06083 0.00854 0.03558 162 2PZ -0.00003 -0.00836 0.01428 -0.01174 -0.10840 163 3S -0.00183 0.28836 -0.35799 -0.02274 -0.03741 164 3PX -0.00052 0.00923 -0.02341 0.00987 0.05543 165 3PY 0.00020 -0.05298 0.03672 0.00479 0.01554 166 3PZ 0.00040 -0.00215 0.01099 -0.00502 -0.04935 167 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 168 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 169 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 170 4XY 0.00004 -0.00045 0.00197 -0.00195 -0.01123 171 4XZ 0.00004 -0.00716 0.00771 -0.00022 -0.00388 172 4YZ -0.00003 -0.00191 0.00020 0.00132 0.01023 173 22 O 1S -0.00006 -0.13124 -0.15243 0.00883 0.01419 174 2S -0.00030 0.28411 0.33480 -0.02049 -0.03361 175 2PX -0.00002 0.02240 0.03038 0.02009 0.12267 176 2PY 0.00000 0.08688 0.06083 -0.00854 -0.03560 177 2PZ 0.00003 -0.00837 -0.01428 -0.01174 -0.10839 178 3S 0.00184 0.28833 0.35801 -0.02275 -0.03741 179 3PX 0.00052 0.00923 0.02341 0.00987 0.05543 180 3PY 0.00020 0.05298 0.03672 -0.00479 -0.01555 181 3PZ -0.00040 -0.00215 -0.01100 -0.00501 -0.04934 182 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 183 4YY -0.00019 0.00722 -0.00050 -0.00136 -0.00583 184 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00101 185 4XY 0.00004 0.00045 0.00197 0.00195 0.01123 186 4XZ -0.00005 -0.00716 -0.00772 -0.00022 -0.00388 187 4YZ -0.00003 0.00190 0.00020 -0.00132 -0.01023 188 23 H 1S 0.00000 0.02455 0.00000 -0.01042 -0.07732 189 2S 0.00000 0.00138 0.00000 0.00001 -0.01628 16 17 18 19 20 O O O O O Eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 1 1 C 1S 0.10571 0.06442 0.01275 0.00730 0.08066 2 2S -0.20539 -0.12808 -0.02555 -0.01536 -0.16377 3 2PX 0.00706 0.04457 -0.01059 0.00458 0.02124 4 2PY 0.05185 -0.07807 0.00821 -0.00965 -0.10416 5 2PZ 0.01100 -0.03742 -0.00021 0.00673 0.00048 6 3S -0.15236 -0.07288 -0.02504 -0.00484 -0.12773 7 3PX -0.00248 -0.00658 -0.00269 -0.00316 -0.00806 8 3PY 0.00493 -0.02228 0.00068 -0.00247 -0.03748 9 3PZ 0.00882 0.01008 -0.00274 0.00497 0.01708 10 4XX 0.00670 -0.00004 0.00186 -0.00029 0.00146 11 4YY -0.00490 0.00641 -0.00089 0.00069 0.00748 12 4ZZ 0.00601 -0.00096 0.00004 0.00053 0.00056 13 4XY -0.00085 0.00408 0.00012 0.00034 0.00109 14 4XZ 0.00472 0.00713 0.00106 0.00002 0.00613 15 4YZ 0.00176 -0.00269 0.00031 0.00080 0.00192 16 2 C 1S 0.10571 -0.06442 0.01275 -0.00730 -0.08066 17 2S -0.20538 0.12810 -0.02555 0.01535 0.16378 18 2PX 0.00705 -0.04458 -0.01059 -0.00458 -0.02124 19 2PY -0.05186 -0.07805 -0.00821 -0.00966 -0.10414 20 2PZ 0.01101 0.03743 -0.00021 -0.00673 -0.00048 21 3S -0.15236 0.07288 -0.02505 0.00483 0.12774 22 3PX -0.00248 0.00657 -0.00269 0.00316 0.00805 23 3PY -0.00493 -0.02228 -0.00068 -0.00247 -0.03748 24 3PZ 0.00882 -0.01008 -0.00274 -0.00497 -0.01708 25 4XX 0.00670 0.00004 0.00186 0.00029 -0.00146 26 4YY -0.00490 -0.00641 -0.00089 -0.00069 -0.00748 27 4ZZ 0.00601 0.00096 0.00004 -0.00053 -0.00057 28 4XY 0.00085 0.00408 -0.00012 0.00034 0.00109 29 4XZ 0.00472 -0.00713 0.00107 -0.00002 -0.00613 30 4YZ -0.00176 -0.00269 -0.00031 0.00080 0.00192 31 3 C 1S 0.00744 -0.12444 -0.00049 0.00480 -0.02264 32 2S -0.01413 0.24080 0.00018 -0.01118 0.04690 33 2PX -0.05827 0.02711 -0.01393 -0.00121 0.09491 34 2PY -0.01148 0.00553 0.00032 -0.00308 0.00527 35 2PZ 0.09022 0.00673 -0.00711 -0.04284 -0.13780 36 3S -0.01427 0.21043 0.00801 -0.00039 0.04356 37 3PX -0.00996 0.00285 0.00010 -0.00201 0.02376 38 3PY -0.00625 0.00250 0.00512 0.00312 -0.00099 39 3PZ 0.01542 -0.00011 -0.00379 -0.01694 -0.03504 40 4XX -0.00218 -0.00700 -0.00029 0.00204 0.00229 41 4YY -0.00061 -0.00073 0.00012 -0.00009 0.00081 42 4ZZ 0.00531 -0.00138 -0.00010 -0.00214 -0.00682 43 4XY -0.00503 0.00333 -0.00124 0.00048 0.00396 44 4XZ 0.00164 -0.00666 0.00100 0.00147 -0.00268 45 4YZ 0.00739 0.00133 -0.00059 -0.00148 -0.00523 46 4 C 1S -0.11130 -0.06711 0.00649 0.03436 0.09317 47 2S 0.21419 0.13009 -0.01233 -0.06902 -0.18928 48 2PX -0.00843 0.01550 -0.00762 -0.00345 0.01268 49 2PY 0.03641 -0.06530 -0.00103 0.03480 0.09506 50 2PZ 0.01722 -0.04147 -0.00619 -0.00551 -0.02003 51 3S 0.18757 0.10777 -0.01227 -0.06578 -0.17952 52 3PX -0.00518 0.00525 -0.00450 0.00041 0.00931 53 3PY 0.00547 -0.01784 0.00001 0.00862 0.03889 54 3PZ 0.00639 -0.00269 -0.00014 -0.00280 -0.01637 55 4XX -0.00074 0.00076 0.00011 -0.00151 -0.00477 56 4YY 0.00374 -0.00741 -0.00015 0.00369 0.01016 57 4ZZ -0.00473 0.00513 0.00047 -0.00010 0.00048 58 4XY 0.00066 -0.00119 -0.00021 0.00017 -0.00149 59 4XZ 0.00196 -0.00236 0.00017 -0.00002 -0.00246 60 4YZ -0.00143 0.00346 -0.00009 0.00087 0.00254 61 5 C 1S -0.11130 0.06711 0.00648 -0.03436 -0.09317 62 2S 0.21418 -0.13010 -0.01231 0.06901 0.18929 63 2PX -0.00843 -0.01551 -0.00761 0.00345 -0.01268 64 2PY -0.03641 -0.06529 0.00104 0.03480 0.09506 65 2PZ 0.01723 0.04148 -0.00619 0.00550 0.02002 66 3S 0.18756 -0.10778 -0.01225 0.06577 0.17952 67 3PX -0.00518 -0.00525 -0.00450 -0.00040 -0.00931 68 3PY -0.00547 -0.01784 -0.00001 0.00862 0.03889 69 3PZ 0.00639 0.00270 -0.00014 0.00279 0.01636 70 4XX -0.00074 -0.00076 0.00011 0.00151 0.00477 71 4YY 0.00374 0.00741 -0.00015 -0.00369 -0.01016 72 4ZZ -0.00473 -0.00513 0.00047 0.00010 -0.00048 73 4XY -0.00066 -0.00119 0.00021 0.00017 -0.00150 74 4XZ 0.00196 0.00236 0.00017 0.00002 0.00246 75 4YZ 0.00143 0.00345 0.00009 0.00087 0.00255 76 6 C 1S 0.00745 0.12444 -0.00050 -0.00481 0.02265 77 2S -0.01415 -0.24080 0.00019 0.01120 -0.04692 78 2PX -0.05827 -0.02710 -0.01393 0.00120 -0.09491 79 2PY 0.01150 0.00554 -0.00031 -0.00306 0.00530 80 2PZ 0.09022 -0.00673 -0.00710 0.04284 0.13780 81 3S -0.01428 -0.21043 0.00801 0.00041 -0.04357 82 3PX -0.00996 -0.00285 0.00009 0.00201 -0.02376 83 3PY 0.00626 0.00250 -0.00511 0.00313 -0.00098 84 3PZ 0.01542 0.00011 -0.00379 0.01693 0.03504 85 4XX -0.00218 0.00700 -0.00029 -0.00204 -0.00229 86 4YY -0.00061 0.00073 0.00012 0.00009 -0.00081 87 4ZZ 0.00531 0.00138 -0.00010 0.00214 0.00682 88 4XY 0.00503 0.00333 0.00124 0.00048 0.00396 89 4XZ 0.00164 0.00666 0.00099 -0.00147 0.00268 90 4YZ -0.00739 0.00133 0.00059 -0.00148 -0.00523 91 7 H 1S -0.06123 -0.03836 -0.01006 -0.00879 -0.08123 92 2S -0.01269 -0.00262 -0.00390 -0.00345 -0.02734 93 8 H 1S -0.06122 0.03837 -0.01006 0.00878 0.08124 94 2S -0.01269 0.00262 -0.00390 0.00345 0.02735 95 9 H 1S -0.00149 0.07839 0.00120 -0.00005 0.01614 96 2S -0.00162 0.01907 0.00015 0.00331 0.00472 97 10 H 1S 0.07058 0.04275 -0.00107 -0.03082 -0.09333 98 2S 0.01291 0.00874 -0.00181 -0.01475 -0.03178 99 11 H 1S 0.07058 -0.04275 -0.00106 0.03081 0.09333 100 2S 0.01291 -0.00874 -0.00181 0.01475 0.03178 101 12 H 1S -0.00150 -0.07838 0.00121 0.00006 -0.01615 102 2S -0.00162 -0.01907 0.00015 -0.00330 -0.00472 103 13 H 1S 0.06842 -0.04374 -0.00806 0.03308 0.08666 104 2S 0.01612 -0.00723 -0.00284 0.01303 0.03159 105 14 H 1S 0.06842 0.04374 -0.00807 -0.03309 -0.08666 106 2S 0.01612 0.00723 -0.00284 -0.01303 -0.03159 107 15 C 1S -0.00474 0.01207 -0.07240 0.09541 -0.02254 108 2S 0.00927 -0.02325 0.14727 -0.19677 0.04509 109 2PX -0.00303 -0.01226 0.08529 0.03097 -0.01199 110 2PY -0.00303 -0.01516 -0.15594 -0.13077 0.03067 111 2PZ 0.00727 -0.00043 -0.08060 0.01990 0.00232 112 3S 0.00866 -0.02696 0.12857 -0.18873 0.05492 113 3PX -0.00050 -0.00446 0.02246 -0.00191 -0.00808 114 3PY 0.00014 0.00038 -0.02897 -0.02718 0.00270 115 3PZ 0.00264 -0.00236 -0.01968 0.01220 0.00726 116 4XX -0.00120 0.00037 -0.01419 0.00289 -0.00136 117 4YY 0.00015 0.00102 0.00714 0.00733 -0.00180 118 4ZZ 0.00048 0.00010 -0.00463 -0.00003 0.00050 119 4XY -0.00019 -0.00103 0.00809 0.00478 -0.00178 120 4XZ 0.00033 -0.00044 0.00622 0.00762 -0.00190 121 4YZ -0.00006 0.00039 -0.00772 0.00423 -0.00014 122 16 C 1S -0.00474 -0.01206 -0.07242 -0.09540 0.02254 123 2S 0.00927 0.02323 0.14730 0.19674 -0.04508 124 2PX -0.00303 0.01227 0.08528 -0.03099 0.01199 125 2PY 0.00303 -0.01516 0.15591 -0.13078 0.03066 126 2PZ 0.00727 0.00044 -0.08063 -0.01987 -0.00233 127 3S 0.00866 0.02695 0.12861 0.18871 -0.05492 128 3PX -0.00050 0.00446 0.02246 0.00190 0.00808 129 3PY -0.00014 0.00038 0.02896 -0.02718 0.00270 130 3PZ 0.00264 0.00237 -0.01969 -0.01219 -0.00726 131 4XX -0.00120 -0.00037 -0.01419 -0.00289 0.00136 132 4YY 0.00015 -0.00102 0.00714 -0.00733 0.00180 133 4ZZ 0.00048 -0.00010 -0.00463 0.00003 -0.00050 134 4XY 0.00019 -0.00103 -0.00809 0.00478 -0.00178 135 4XZ 0.00033 0.00044 0.00622 -0.00762 0.00190 136 4YZ 0.00006 0.00039 0.00772 0.00424 -0.00014 137 17 C 1S 0.00913 -0.00001 -0.12226 0.00001 0.00000 138 2S -0.01982 0.00001 0.25810 -0.00002 0.00000 139 2PX 0.00441 0.00000 -0.06487 0.00001 0.00000 140 2PY 0.00000 0.01881 0.00003 0.21585 -0.06319 141 2PZ 0.00606 0.00000 0.06774 -0.00003 0.00001 142 3S -0.01504 0.00001 0.24384 -0.00002 0.00000 143 3PX 0.00668 0.00000 -0.02135 0.00000 0.00000 144 3PY 0.00000 0.00189 0.00001 0.05677 -0.01523 145 3PZ -0.00182 0.00000 0.02826 -0.00001 0.00000 146 4XX 0.00069 0.00000 0.00235 0.00000 0.00000 147 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 148 4ZZ 0.00029 0.00000 0.00147 0.00000 0.00000 149 4XY 0.00000 0.00129 0.00000 0.01288 -0.00324 150 4XZ 0.00007 0.00000 0.00553 0.00000 0.00000 151 4YZ 0.00000 -0.00186 0.00000 -0.01404 0.00448 152 18 H 1S -0.00059 0.01420 0.05361 0.11566 -0.02289 153 2S -0.00151 0.00614 0.01636 0.04773 -0.01078 154 19 H 1S -0.00192 0.00001 0.11588 -0.00001 0.00000 155 2S 0.00653 0.00000 0.03556 0.00000 0.00000 156 20 H 1S -0.00059 -0.01420 0.05359 -0.11568 0.02289 157 2S -0.00151 -0.00614 0.01636 -0.04774 0.01078 158 21 O 1S 0.00234 -0.00715 0.07106 -0.02549 0.00813 159 2S -0.00546 0.01658 -0.16573 0.05883 -0.01853 160 2PX 0.01378 -0.01550 -0.07321 -0.18529 0.05837 161 2PY 0.00428 -0.00677 -0.08874 -0.05650 0.01761 162 2PZ -0.00318 0.00677 0.06650 0.16874 -0.04090 163 3S -0.00822 0.02076 -0.22090 0.08048 -0.03087 164 3PX 0.00676 -0.00714 -0.02851 -0.08559 0.02721 165 3PY 0.00336 -0.00377 -0.04834 -0.02423 0.00915 166 3PZ -0.00013 0.00252 0.02631 0.07954 -0.01600 167 4XX 0.00056 -0.00102 -0.00023 -0.00599 0.00168 168 4YY -0.00086 0.00046 0.01009 0.00336 -0.00116 169 4ZZ 0.00012 -0.00029 0.00085 -0.00284 0.00068 170 4XY -0.00114 0.00052 0.00147 0.00716 -0.00216 171 4XZ 0.00032 0.00003 -0.00109 0.00506 -0.00057 172 4YZ 0.00038 -0.00035 -0.00257 -0.00696 0.00168 173 22 O 1S 0.00234 0.00715 0.07106 0.02548 -0.00813 174 2S -0.00546 -0.01658 -0.16574 -0.05880 0.01853 175 2PX 0.01378 0.01548 -0.07317 0.18529 -0.05837 176 2PY -0.00428 -0.00676 0.08874 -0.05654 0.01762 177 2PZ -0.00318 -0.00675 0.06646 -0.16874 0.04089 178 3S -0.00822 -0.02076 -0.22092 -0.08044 0.03087 179 3PX 0.00676 0.00714 -0.02850 0.08560 -0.02721 180 3PY -0.00336 -0.00377 0.04834 -0.02426 0.00916 181 3PZ -0.00013 -0.00251 0.02629 -0.07954 0.01600 182 4XX 0.00056 0.00102 -0.00023 0.00599 -0.00168 183 4YY -0.00086 -0.00046 0.01009 -0.00336 0.00116 184 4ZZ 0.00012 0.00029 0.00085 0.00284 -0.00068 185 4XY 0.00114 0.00052 -0.00147 0.00716 -0.00216 186 4XZ 0.00032 -0.00003 -0.00109 -0.00506 0.00057 187 4YZ -0.00038 -0.00035 0.00257 -0.00696 0.00168 188 23 H 1S -0.00772 0.00001 0.11587 -0.00001 0.00000 189 2S 0.00021 0.00000 0.03819 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 1 1 C 1S 0.05700 0.00370 -0.00458 -0.00524 0.06954 2 2S -0.11520 -0.00604 0.00981 0.00986 -0.14349 3 2PX -0.08937 -0.01931 0.02770 0.11644 -0.06288 4 2PY 0.13461 0.00266 0.00744 0.12250 -0.08210 5 2PZ 0.08848 0.03280 -0.05980 -0.14405 0.07088 6 3S -0.10505 -0.01672 0.01738 0.01926 -0.15380 7 3PX -0.02722 -0.00291 0.00620 0.03702 -0.02733 8 3PY 0.02907 -0.00142 0.00400 0.03502 -0.03358 9 3PZ 0.02888 0.00950 -0.01938 -0.04669 0.03176 10 4XX 0.00702 0.00040 0.00076 -0.00090 0.00320 11 4YY -0.00385 -0.00038 0.00100 0.00204 0.00904 12 4ZZ 0.00294 0.00007 -0.00049 0.00341 -0.00280 13 4XY -0.00455 -0.00015 0.00021 -0.00210 -0.00786 14 4XZ -0.00046 -0.00055 0.00003 -0.00131 0.00555 15 4YZ 0.00466 0.00026 -0.00027 0.00046 0.00926 16 2 C 1S 0.05700 0.00370 -0.00457 -0.00525 -0.06954 17 2S -0.11519 -0.00603 0.00980 0.00987 0.14349 18 2PX -0.08938 -0.01931 0.02770 0.11643 0.06287 19 2PY -0.13460 -0.00265 -0.00744 -0.12254 -0.08212 20 2PZ 0.08850 0.03280 -0.05980 -0.14403 -0.07086 21 3S -0.10505 -0.01672 0.01737 0.01927 0.15381 22 3PX -0.02721 -0.00291 0.00620 0.03701 0.02732 23 3PY -0.02907 0.00142 -0.00400 -0.03503 -0.03359 24 3PZ 0.02888 0.00949 -0.01937 -0.04668 -0.03176 25 4XX 0.00703 0.00040 0.00076 -0.00090 -0.00320 26 4YY -0.00385 -0.00038 0.00101 0.00204 -0.00904 27 4ZZ 0.00294 0.00007 -0.00049 0.00341 0.00280 28 4XY 0.00455 0.00015 -0.00020 0.00210 -0.00786 29 4XZ -0.00046 -0.00055 0.00003 -0.00131 -0.00555 30 4YZ -0.00465 -0.00026 0.00027 -0.00046 0.00926 31 3 C 1S -0.10221 -0.01243 0.00592 -0.00758 0.06160 32 2S 0.20674 0.02605 -0.01128 0.01798 -0.12767 33 2PX -0.00355 0.00929 -0.04270 -0.01430 0.07388 34 2PY -0.07521 0.01897 -0.04312 -0.19957 0.11923 35 2PZ -0.00523 0.00864 -0.02145 -0.01118 -0.01967 36 3S 0.19342 0.02642 -0.01502 0.01838 -0.14638 37 3PX -0.00839 0.00957 -0.01713 0.00485 0.03067 38 3PY -0.03142 0.00914 -0.02112 -0.08101 0.04703 39 3PZ -0.00418 0.00263 -0.00587 -0.01018 -0.00078 40 4XX -0.00818 -0.00096 0.00299 -0.00020 0.00863 41 4YY 0.00404 0.00063 0.00065 0.00238 -0.01114 42 4ZZ -0.00854 -0.00206 0.00006 0.00181 0.00992 43 4XY 0.00041 0.00000 -0.00187 -0.00216 0.00004 44 4XZ 0.00002 -0.00128 -0.00078 -0.00152 -0.00499 45 4YZ 0.00150 -0.00002 -0.00103 0.00081 -0.00208 46 4 C 1S 0.04252 0.00808 0.00681 -0.00557 -0.04544 47 2S -0.08563 -0.01802 -0.01492 0.01013 0.09134 48 2PX 0.02392 0.00211 -0.09664 -0.03187 -0.00770 49 2PY -0.07743 -0.00184 -0.02337 -0.08418 -0.03414 50 2PZ -0.10178 -0.03756 0.00532 0.10169 0.10452 51 3S -0.08413 -0.01121 -0.01990 0.02786 0.12229 52 3PX 0.00900 -0.00468 -0.04047 -0.01507 -0.00724 53 3PY -0.02420 -0.00042 -0.00272 -0.03835 -0.00863 54 3PZ -0.03481 -0.01451 -0.00659 0.04013 0.04434 55 4XX -0.00235 -0.00083 0.00328 0.00497 0.00641 56 4YY -0.00228 -0.00097 -0.00077 0.00096 -0.00754 57 4ZZ 0.00761 0.00105 -0.00188 -0.00214 -0.00294 58 4XY -0.00165 -0.00026 0.00069 -0.00075 0.00126 59 4XZ -0.00378 -0.00097 -0.00063 0.00322 0.00273 60 4YZ 0.00494 0.00010 0.00095 0.00328 -0.00987 61 5 C 1S 0.04252 0.00808 0.00680 -0.00557 0.04544 62 2S -0.08562 -0.01802 -0.01491 0.01013 -0.09134 63 2PX 0.02393 0.00211 -0.09664 -0.03187 0.00772 64 2PY 0.07742 0.00184 0.02338 0.08420 -0.03415 65 2PZ -0.10179 -0.03756 0.00533 0.10167 -0.10452 66 3S -0.08412 -0.01121 -0.01989 0.02785 -0.12229 67 3PX 0.00901 -0.00468 -0.04046 -0.01506 0.00725 68 3PY 0.02419 0.00041 0.00272 0.03836 -0.00864 69 3PZ -0.03482 -0.01451 -0.00659 0.04013 -0.04434 70 4XX -0.00235 -0.00083 0.00328 0.00497 -0.00641 71 4YY -0.00228 -0.00097 -0.00078 0.00095 0.00754 72 4ZZ 0.00761 0.00105 -0.00188 -0.00213 0.00294 73 4XY 0.00165 0.00026 -0.00069 0.00075 0.00126 74 4XZ -0.00378 -0.00097 -0.00063 0.00322 -0.00273 75 4YZ -0.00494 -0.00010 -0.00095 -0.00328 -0.00987 76 6 C 1S -0.10220 -0.01243 0.00593 -0.00758 -0.06160 77 2S 0.20674 0.02605 -0.01129 0.01799 0.12767 78 2PX -0.00355 0.00928 -0.04268 -0.01429 -0.07387 79 2PY 0.07521 -0.01897 0.04311 0.19958 0.11925 80 2PZ -0.00524 0.00865 -0.02146 -0.01122 0.01966 81 3S 0.19341 0.02642 -0.01502 0.01838 0.14638 82 3PX -0.00839 0.00956 -0.01712 0.00486 -0.03067 83 3PY 0.03143 -0.00913 0.02111 0.08101 0.04704 84 3PZ -0.00419 0.00263 -0.00588 -0.01019 0.00077 85 4XX -0.00818 -0.00096 0.00299 -0.00020 -0.00863 86 4YY 0.00404 0.00063 0.00064 0.00238 0.01114 87 4ZZ -0.00854 -0.00206 0.00006 0.00181 -0.00992 88 4XY -0.00041 0.00000 0.00187 0.00216 0.00005 89 4XZ 0.00002 -0.00128 -0.00078 -0.00152 0.00499 90 4YZ -0.00150 0.00002 0.00103 -0.00081 -0.00209 91 7 H 1S -0.06454 -0.01842 0.03457 0.12049 -0.13843 92 2S -0.02740 -0.01177 0.02240 0.08522 -0.08665 93 8 H 1S -0.06453 -0.01842 0.03456 0.12049 0.13843 94 2S -0.02740 -0.01177 0.02240 0.08522 0.08665 95 9 H 1S 0.11678 -0.00023 0.02012 0.11150 -0.13179 96 2S 0.05092 -0.00381 0.01351 0.06811 -0.08344 97 10 H 1S -0.04247 -0.01139 0.05537 0.04764 0.06777 98 2S -0.01762 -0.01371 0.05148 0.02204 0.03710 99 11 H 1S -0.04246 -0.01139 0.05537 0.04764 -0.06777 100 2S -0.01762 -0.01371 0.05149 0.02204 -0.03710 101 12 H 1S 0.11678 -0.00022 0.02012 0.11151 0.13179 102 2S 0.05092 -0.00381 0.01350 0.06812 0.08344 103 13 H 1S -0.04640 -0.01879 -0.03237 0.04629 -0.08453 104 2S -0.02136 -0.00974 -0.01510 0.03114 -0.05213 105 14 H 1S -0.04640 -0.01879 -0.03238 0.04629 0.08454 106 2S -0.02136 -0.00974 -0.01511 0.03114 0.05214 107 15 C 1S 0.00937 0.01087 -0.00408 0.00036 -0.00588 108 2S -0.02082 -0.02181 0.00864 -0.00108 0.01077 109 2PX 0.02355 -0.04637 0.05103 -0.03427 0.05261 110 2PY 0.04755 -0.19535 0.06018 -0.03875 0.01147 111 2PZ 0.00371 0.15380 0.06745 -0.01082 -0.03788 112 3S -0.00964 -0.04432 0.01531 -0.00643 0.01814 113 3PX 0.00747 -0.00762 0.02766 -0.01433 0.01824 114 3PY 0.01395 -0.06106 0.01982 -0.01142 0.00885 115 3PZ 0.00437 0.05090 0.03233 -0.00446 -0.00578 116 4XX 0.00152 0.00174 -0.00692 0.00151 -0.00273 117 4YY -0.00087 -0.00133 -0.00001 0.00014 0.00111 118 4ZZ 0.00115 -0.00280 0.00727 -0.00239 0.00125 119 4XY -0.00092 0.00669 -0.00442 0.00440 0.00558 120 4XZ 0.00110 -0.00280 -0.00205 -0.00093 0.00325 121 4YZ 0.00074 -0.00165 0.00110 -0.00030 -0.00424 122 16 C 1S 0.00938 0.01088 -0.00409 0.00036 0.00588 123 2S -0.02084 -0.02182 0.00865 -0.00109 -0.01076 124 2PX 0.02356 -0.04635 0.05102 -0.03426 -0.05261 125 2PY -0.04754 0.19537 -0.06016 0.03875 0.01148 126 2PZ 0.00372 0.15376 0.06747 -0.01083 0.03786 127 3S -0.00966 -0.04433 0.01532 -0.00643 -0.01814 128 3PX 0.00747 -0.00762 0.02766 -0.01433 -0.01824 129 3PY -0.01394 0.06107 -0.01981 0.01142 0.00886 130 3PZ 0.00437 0.05089 0.03234 -0.00446 0.00577 131 4XX 0.00152 0.00174 -0.00691 0.00151 0.00273 132 4YY -0.00087 -0.00133 -0.00001 0.00014 -0.00111 133 4ZZ 0.00115 -0.00281 0.00727 -0.00239 -0.00125 134 4XY 0.00091 -0.00670 0.00442 -0.00441 0.00558 135 4XZ 0.00110 -0.00280 -0.00205 -0.00093 -0.00326 136 4YZ -0.00074 0.00165 -0.00110 0.00030 -0.00424 137 17 C 1S -0.00096 0.01077 -0.00553 -0.00027 0.00000 138 2S 0.00285 -0.02343 0.00836 0.00202 0.00000 139 2PX -0.01560 0.22010 0.14680 -0.00043 0.00002 140 2PY -0.00001 -0.00002 0.00002 -0.00001 0.07077 141 2PZ 0.00731 -0.07965 0.30145 -0.09955 0.00001 142 3S 0.00473 -0.04137 0.02722 -0.00853 0.00000 143 3PX -0.00843 0.08450 0.07295 -0.00355 0.00001 144 3PY 0.00000 -0.00001 0.00001 -0.00001 0.02804 145 3PZ 0.00408 -0.01922 0.11947 -0.04305 0.00001 146 4XX -0.00055 0.00015 -0.00213 0.00084 0.00000 147 4YY 0.00114 0.00245 -0.00482 0.00048 0.00000 148 4ZZ -0.00099 0.00008 0.00615 -0.00099 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00227 150 4XZ 0.00164 -0.01453 0.00685 -0.00449 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 152 18 H 1S 0.00745 -0.12876 0.00464 -0.00976 -0.03699 153 2S 0.00579 -0.07794 0.00771 -0.00249 -0.02722 154 19 H 1S 0.00036 -0.03000 0.17195 -0.04823 0.00001 155 2S -0.00426 -0.02517 0.10561 -0.02525 0.00001 156 20 H 1S 0.00746 -0.12876 0.00465 -0.00977 0.03700 157 2S 0.00580 -0.07794 0.00772 -0.00249 0.02723 158 21 O 1S -0.00787 0.02952 -0.00278 0.01111 0.00413 159 2S 0.01893 -0.06741 0.00643 -0.02495 -0.00878 160 2PX -0.00460 0.05347 0.16040 -0.03338 -0.06329 161 2PY 0.02737 -0.19859 0.08012 -0.06942 -0.01145 162 2PZ 0.00851 0.05738 0.12575 -0.03153 0.05850 163 3S 0.02410 -0.09920 0.00700 -0.04173 -0.02135 164 3PX -0.00458 0.03581 0.08924 -0.01747 -0.03352 165 3PY 0.01587 -0.11637 0.04809 -0.04079 -0.00386 166 3PZ 0.00533 0.02722 0.07612 -0.01902 0.02975 167 4XX 0.00143 -0.00629 0.00441 -0.00253 0.00040 168 4YY -0.00199 0.01676 -0.00726 0.00596 0.00109 169 4ZZ 0.00065 -0.00841 0.00324 -0.00174 0.00074 170 4XY 0.00204 -0.01179 -0.00815 0.00047 0.00280 171 4XZ -0.00007 0.00511 0.00055 0.00080 -0.00002 172 4YZ -0.00149 0.00143 -0.01119 0.00382 -0.00235 173 22 O 1S -0.00787 0.02952 -0.00278 0.01111 -0.00414 174 2S 0.01893 -0.06740 0.00643 -0.02495 0.00879 175 2PX -0.00463 0.05346 0.16040 -0.03339 0.06330 176 2PY -0.02736 0.19860 -0.08009 0.06941 -0.01147 177 2PZ 0.00854 0.05736 0.12576 -0.03153 -0.05848 178 3S 0.02411 -0.09920 0.00699 -0.04173 0.02137 179 3PX -0.00459 0.03581 0.08924 -0.01747 0.03353 180 3PY -0.01586 0.11637 -0.04808 0.04078 -0.00387 181 3PZ 0.00535 0.02721 0.07612 -0.01902 -0.02974 182 4XX 0.00143 -0.00629 0.00441 -0.00253 -0.00040 183 4YY -0.00199 0.01676 -0.00725 0.00596 -0.00109 184 4ZZ 0.00065 -0.00841 0.00324 -0.00174 -0.00074 185 4XY -0.00204 0.01179 0.00815 -0.00047 0.00280 186 4XZ -0.00007 0.00511 0.00055 0.00080 0.00002 187 4YZ 0.00149 -0.00143 0.01119 -0.00382 -0.00235 188 23 H 1S 0.00689 -0.10830 -0.09041 0.00873 -0.00001 189 2S 0.00242 -0.06407 -0.05008 0.00282 -0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 1 1 C 1S 0.01119 -0.00122 0.00258 0.00504 0.00673 2 2S -0.02094 0.00223 -0.00790 -0.01054 -0.01763 3 2PX -0.01416 0.00933 -0.03105 0.15433 0.12097 4 2PY -0.01096 0.05725 0.03603 -0.19643 0.01490 5 2PZ 0.03529 0.05806 0.01673 -0.07679 -0.16406 6 3S -0.03567 0.00523 0.00333 -0.01434 -0.02553 7 3PX 0.00018 0.00838 -0.01600 0.06153 0.01629 8 3PY 0.00469 0.01738 0.01229 -0.07223 0.03692 9 3PZ 0.01227 0.02817 0.00603 -0.02508 -0.03669 10 4XX -0.00010 -0.00217 0.00089 -0.00437 -0.00156 11 4YY 0.00214 -0.00037 -0.00117 0.00309 0.00776 12 4ZZ 0.00008 0.00265 -0.00011 0.00260 -0.00083 13 4XY -0.00198 -0.00173 -0.00027 0.00082 0.00671 14 4XZ 0.00022 -0.00064 0.00069 0.00131 0.00156 15 4YZ 0.00367 0.00011 0.00047 -0.00074 -0.01097 16 2 C 1S -0.01119 -0.00121 0.00258 0.00505 -0.00673 17 2S 0.02095 0.00220 -0.00790 -0.01055 0.01763 18 2PX 0.01417 0.00931 -0.03105 0.15433 -0.12100 19 2PY -0.01100 -0.05723 -0.03602 0.19640 0.01493 20 2PZ -0.03524 0.05811 0.01672 -0.07679 0.16406 21 3S 0.03567 0.00518 0.00334 -0.01435 0.02553 22 3PX -0.00017 0.00838 -0.01601 0.06153 -0.01630 23 3PY 0.00468 -0.01738 -0.01228 0.07222 0.03692 24 3PZ -0.01225 0.02818 0.00603 -0.02509 0.03668 25 4XX 0.00010 -0.00217 0.00089 -0.00437 0.00157 26 4YY -0.00214 -0.00037 -0.00117 0.00309 -0.00777 27 4ZZ -0.00008 0.00265 -0.00011 0.00260 0.00083 28 4XY -0.00198 0.00173 0.00027 -0.00082 0.00671 29 4XZ -0.00022 -0.00064 0.00069 0.00131 -0.00156 30 4YZ 0.00367 -0.00012 -0.00047 0.00073 -0.01097 31 3 C 1S 0.02373 0.00060 0.00396 -0.00060 -0.02736 32 2S -0.04991 0.00096 -0.00776 0.00099 0.06302 33 2PX -0.01206 0.10546 0.03929 -0.12511 0.10102 34 2PY 0.02918 -0.01637 0.00078 -0.03520 0.25433 35 2PZ -0.02248 -0.00100 -0.04132 0.23685 0.03102 36 3S -0.05781 -0.01173 -0.01692 0.01216 0.09499 37 3PX -0.00312 0.04405 0.01130 -0.03647 0.04767 38 3PY 0.00934 -0.01978 -0.00854 -0.00709 0.07514 39 3PZ -0.02116 0.00503 -0.01307 0.08431 0.01004 40 4XX 0.00268 0.00005 -0.00022 -0.00440 0.00057 41 4YY -0.00332 -0.00143 -0.00081 0.00260 -0.01169 42 4ZZ 0.00431 0.00111 0.00159 0.00350 0.00279 43 4XY -0.00059 0.00365 0.00091 -0.00120 0.00320 44 4XZ 0.00067 0.00388 0.00244 0.00455 0.00024 45 4YZ -0.00093 0.00053 -0.00121 0.00457 -0.00081 46 4 C 1S -0.01410 0.00517 0.00042 0.00002 -0.00885 47 2S 0.03009 -0.01143 -0.00048 0.00170 0.01671 48 2PX -0.01789 0.22952 0.07272 0.12343 0.12742 49 2PY -0.01119 -0.01035 0.01418 -0.14017 0.01424 50 2PZ 0.04254 0.10550 0.07139 -0.15623 -0.07843 51 3S 0.04060 -0.01708 -0.00835 0.00243 0.05379 52 3PX 0.00231 0.10349 0.03533 0.05631 0.06030 53 3PY -0.00920 0.00080 0.01007 -0.06579 0.03115 54 3PZ 0.02055 0.04030 0.02585 -0.07067 -0.02683 55 4XX 0.00244 -0.00087 0.00018 -0.00463 -0.00344 56 4YY -0.00212 -0.00102 0.00008 -0.00205 -0.00505 57 4ZZ -0.00061 0.00332 0.00082 0.00507 0.00687 58 4XY 0.00150 -0.00302 -0.00087 -0.00124 -0.00780 59 4XZ 0.00133 0.00828 0.00353 0.00200 -0.00166 60 4YZ -0.00352 -0.00012 -0.00057 0.00273 0.00143 61 5 C 1S 0.01410 0.00515 0.00043 0.00002 0.00885 62 2S -0.03010 -0.01139 -0.00049 0.00170 -0.01672 63 2PX 0.01805 0.22950 0.07272 0.12343 -0.12742 64 2PY -0.01119 0.01037 -0.01418 0.14014 0.01427 65 2PZ -0.04248 0.10555 0.07137 -0.15625 0.07846 66 3S -0.04061 -0.01703 -0.00837 0.00243 -0.05380 67 3PX -0.00224 0.10349 0.03532 0.05631 -0.06030 68 3PY -0.00920 -0.00079 -0.01007 0.06577 0.03116 69 3PZ -0.02053 0.04032 0.02584 -0.07069 0.02684 70 4XX -0.00244 -0.00087 0.00017 -0.00463 0.00344 71 4YY 0.00212 -0.00102 0.00009 -0.00205 0.00505 72 4ZZ 0.00061 0.00332 0.00082 0.00507 -0.00687 73 4XY 0.00150 0.00302 0.00087 0.00124 -0.00780 74 4XZ -0.00133 0.00828 0.00353 0.00200 0.00167 75 4YZ -0.00352 0.00012 0.00057 -0.00272 0.00142 76 6 C 1S -0.02373 0.00063 0.00395 -0.00059 0.02737 77 2S 0.04992 0.00091 -0.00774 0.00099 -0.06303 78 2PX 0.01214 0.10546 0.03930 -0.12512 -0.10098 79 2PY 0.02919 0.01631 -0.00078 0.03527 0.25434 80 2PZ 0.02248 -0.00102 -0.04130 0.23685 -0.03110 81 3S 0.05780 -0.01179 -0.01689 0.01215 -0.09500 82 3PX 0.00316 0.04405 0.01130 -0.03648 -0.04766 83 3PY 0.00936 0.01976 0.00854 0.00711 0.07514 84 3PZ 0.02116 0.00501 -0.01306 0.08431 -0.01005 85 4XX -0.00268 0.00005 -0.00022 -0.00440 -0.00056 86 4YY 0.00332 -0.00144 -0.00081 0.00260 0.01169 87 4ZZ -0.00431 0.00111 0.00158 0.00350 -0.00279 88 4XY -0.00059 -0.00365 -0.00091 0.00121 0.00320 89 4XZ -0.00067 0.00388 0.00244 0.00454 -0.00024 90 4YZ -0.00094 -0.00052 0.00121 -0.00457 -0.00081 91 7 H 1S -0.03399 -0.00330 -0.00879 0.01610 0.11250 92 2S -0.02850 -0.00143 -0.00537 0.01594 0.10979 93 8 H 1S 0.03399 -0.00334 -0.00878 0.01608 -0.11251 94 2S 0.02850 -0.00146 -0.00537 0.01592 -0.10980 95 9 H 1S -0.03817 0.00209 -0.00458 0.02004 -0.13987 96 2S -0.02416 -0.00270 -0.00595 0.01915 -0.14216 97 10 H 1S 0.03166 -0.09959 -0.02814 -0.06368 -0.08254 98 2S 0.02290 -0.06371 -0.00943 -0.04919 -0.07451 99 11 H 1S -0.03172 -0.09956 -0.02815 -0.06367 0.08254 100 2S -0.02294 -0.06368 -0.00944 -0.04918 0.07451 101 12 H 1S 0.03817 0.00204 -0.00457 0.02005 0.13988 102 2S 0.02416 -0.00274 -0.00594 0.01916 0.14217 103 13 H 1S -0.02575 0.12780 0.05391 0.01218 -0.02403 104 2S -0.01201 0.10030 0.04355 0.00920 -0.01492 105 14 H 1S 0.02582 0.12777 0.05392 0.01219 0.02406 106 2S 0.01207 0.10029 0.04355 0.00921 0.01494 107 15 C 1S 0.04333 -0.00850 0.00359 -0.00432 0.00571 108 2S -0.08671 0.02298 -0.01072 0.00806 -0.00807 109 2PX -0.13362 -0.09430 0.13120 0.02798 0.01141 110 2PY -0.07237 0.02206 -0.00103 -0.01151 -0.00267 111 2PZ 0.20096 0.03025 -0.16383 -0.02589 0.02550 112 3S -0.13909 0.00863 -0.01259 0.01682 -0.04803 113 3PX -0.03564 -0.03413 0.04726 0.00533 0.00373 114 3PY -0.00526 0.00616 -0.00332 0.00033 0.01918 115 3PZ 0.05309 0.00391 -0.06050 -0.00699 0.01613 116 4XX 0.01109 -0.00029 -0.00658 -0.00395 -0.00160 117 4YY -0.00182 -0.00045 0.00230 0.00138 0.00149 118 4ZZ -0.00420 -0.00121 0.00649 0.00176 0.00185 119 4XY -0.01347 -0.00068 0.00450 0.00022 0.00121 120 4XZ -0.00595 -0.00537 0.00274 0.00138 -0.00025 121 4YZ 0.02186 0.00206 -0.00451 -0.00011 0.00320 122 16 C 1S -0.04334 -0.00846 0.00356 -0.00432 -0.00572 123 2S 0.08673 0.02289 -0.01066 0.00807 0.00807 124 2PX 0.13344 -0.09442 0.13128 0.02799 -0.01139 125 2PY -0.07243 -0.02199 0.00096 0.01150 -0.00261 126 2PZ -0.20083 0.03043 -0.16396 -0.02591 -0.02547 127 3S 0.13910 0.00850 -0.01250 0.01684 0.04804 128 3PX 0.03558 -0.03417 0.04729 0.00533 -0.00371 129 3PY -0.00528 -0.00616 0.00331 -0.00032 0.01919 130 3PZ -0.05305 0.00396 -0.06053 -0.00700 -0.01612 131 4XX -0.01109 -0.00028 -0.00659 -0.00395 0.00160 132 4YY 0.00182 -0.00045 0.00230 0.00138 -0.00149 133 4ZZ 0.00419 -0.00122 0.00649 0.00176 -0.00185 134 4XY -0.01347 0.00069 -0.00451 -0.00022 0.00121 135 4XZ 0.00595 -0.00537 0.00275 0.00138 0.00025 136 4YZ 0.02185 -0.00208 0.00453 0.00011 0.00320 137 17 C 1S -0.00002 -0.01983 0.02043 -0.00013 0.00000 138 2S 0.00004 0.04351 -0.04013 0.00100 -0.00001 139 2PX -0.00009 0.00893 0.29897 0.03911 -0.00003 140 2PY -0.19149 0.00011 -0.00007 -0.00001 -0.00995 141 2PZ 0.00014 0.19833 -0.06931 0.01119 0.00001 142 3S 0.00004 0.05136 -0.05412 0.00645 -0.00001 143 3PX -0.00004 -0.00565 0.10989 0.00773 -0.00001 144 3PY -0.08925 0.00005 -0.00003 0.00000 0.00177 145 3PZ 0.00006 0.08657 -0.01961 0.01498 0.00000 146 4XX 0.00001 0.00313 -0.02269 -0.00375 0.00000 147 4YY -0.00002 -0.01635 0.02992 0.00468 0.00000 148 4ZZ 0.00001 0.01230 -0.00794 -0.00148 0.00000 149 4XY -0.00392 0.00000 0.00000 0.00000 0.00211 150 4XZ 0.00000 0.00182 -0.00457 0.00025 0.00000 151 4YZ 0.00850 0.00000 0.00000 0.00000 0.00432 152 18 H 1S 0.18974 -0.01003 0.08960 0.01443 0.01384 153 2S 0.14819 -0.01116 0.07282 0.00771 0.00329 154 19 H 1S 0.00008 0.12924 -0.03840 0.00243 0.00000 155 2S 0.00005 0.07777 -0.03203 -0.01649 0.00000 156 20 H 1S -0.18980 -0.00987 0.08948 0.01441 -0.01387 157 2S -0.14824 -0.01102 0.07273 0.00770 -0.00332 158 21 O 1S -0.01678 0.01265 -0.02334 -0.00419 0.00045 159 2S 0.03650 -0.02827 0.05161 0.00896 -0.00283 160 2PX 0.20213 0.12855 -0.15392 -0.02096 0.04583 161 2PY 0.02964 -0.00074 -0.02244 0.01391 0.02112 162 2PZ -0.12172 -0.05241 0.18955 0.04667 0.05294 163 3S 0.08730 -0.04944 0.10472 0.01781 0.00127 164 3PX 0.10912 0.07161 -0.08070 -0.01166 0.03273 165 3PY 0.00785 -0.00894 -0.00849 0.00962 0.01283 166 3PZ -0.05878 -0.02966 0.10563 0.03037 0.03687 167 4XX 0.00009 0.00066 -0.00830 -0.00066 0.00101 168 4YY -0.00227 0.00029 0.00208 -0.00071 -0.00157 169 4ZZ -0.00538 0.00301 -0.00039 -0.00006 -0.00122 170 4XY -0.00859 -0.00644 0.00494 0.00084 -0.00145 171 4XZ 0.00199 -0.00354 0.00343 0.00036 0.00144 172 4YZ 0.00511 0.00044 -0.00948 -0.00241 -0.00199 173 22 O 1S 0.01681 0.01263 -0.02332 -0.00419 -0.00046 174 2S -0.03656 -0.02824 0.05159 0.00895 0.00285 175 2PX -0.20192 0.12873 -0.15405 -0.02097 -0.04583 176 2PY 0.02965 0.00069 0.02251 -0.01389 0.02105 177 2PZ 0.12155 -0.05251 0.18961 0.04668 -0.05293 178 3S -0.08741 -0.04935 0.10465 0.01780 -0.00122 179 3PX -0.10900 0.07171 -0.08078 -0.01167 -0.03273 180 3PY 0.00786 0.00892 0.00852 -0.00961 0.01279 181 3PZ 0.05869 -0.02971 0.10565 0.03037 -0.03686 182 4XX -0.00008 0.00066 -0.00830 -0.00066 -0.00101 183 4YY 0.00227 0.00028 0.00209 -0.00071 0.00156 184 4ZZ 0.00539 0.00300 -0.00039 -0.00006 0.00122 185 4XY -0.00858 0.00644 -0.00494 -0.00084 -0.00145 186 4XZ -0.00200 -0.00353 0.00343 0.00036 -0.00144 187 4YZ 0.00510 -0.00044 0.00949 0.00241 -0.00199 188 23 H 1S 0.00006 0.00139 -0.19582 -0.02667 0.00001 189 2S 0.00004 -0.00863 -0.14788 -0.02502 0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 1 1 C 1S 0.00999 -0.01764 -0.01083 -0.00562 0.00511 2 2S -0.02443 0.04016 0.02196 0.00834 -0.01107 3 2PX 0.02174 -0.07887 -0.05002 -0.02590 -0.06472 4 2PY 0.11437 -0.19125 -0.00069 0.00047 -0.08216 5 2PZ -0.06209 0.09336 0.01745 0.01618 -0.08545 6 3S -0.01834 0.06649 0.07770 0.05446 -0.01057 7 3PX 0.00346 -0.03125 -0.03150 -0.02532 -0.03995 8 3PY 0.03863 -0.05038 -0.01267 -0.00305 -0.03214 9 3PZ -0.02361 0.02975 0.01975 0.01900 -0.04540 10 4XX 0.00311 -0.00315 0.00321 0.00086 0.00326 11 4YY -0.00326 0.00571 -0.00484 -0.00223 0.00106 12 4ZZ 0.00360 -0.00916 -0.00062 -0.00079 -0.00378 13 4XY 0.00093 -0.00115 -0.00197 -0.00123 0.00182 14 4XZ -0.00264 0.00609 -0.00205 -0.00113 0.00290 15 4YZ -0.00076 0.00278 -0.00017 0.00079 0.00156 16 2 C 1S 0.00999 -0.01763 0.01083 0.00562 0.00511 17 2S -0.02443 0.04016 -0.02195 -0.00833 -0.01108 18 2PX 0.02175 -0.07884 0.05002 0.02592 -0.06471 19 2PY -0.11439 0.19127 -0.00070 0.00043 0.08215 20 2PZ -0.06211 0.09331 -0.01743 -0.01614 -0.08548 21 3S -0.01835 0.06649 -0.07769 -0.05446 -0.01060 22 3PX 0.00346 -0.03125 0.03150 0.02533 -0.03994 23 3PY -0.03865 0.05038 -0.01267 -0.00306 0.03214 24 3PZ -0.02362 0.02973 -0.01973 -0.01898 -0.04542 25 4XX 0.00311 -0.00315 -0.00321 -0.00086 0.00326 26 4YY -0.00326 0.00571 0.00484 0.00223 0.00106 27 4ZZ 0.00360 -0.00916 0.00062 0.00079 -0.00378 28 4XY -0.00093 0.00115 -0.00197 -0.00123 -0.00182 29 4XZ -0.00264 0.00609 0.00205 0.00113 0.00290 30 4YZ 0.00077 -0.00278 -0.00017 0.00079 -0.00156 31 3 C 1S 0.00339 0.00256 0.00623 0.00441 0.00778 32 2S -0.00582 -0.00656 -0.01854 -0.01273 -0.01954 33 2PX -0.00252 0.01298 0.05241 0.01315 -0.09601 34 2PY 0.01288 -0.05041 -0.13678 -0.05862 -0.02134 35 2PZ -0.01550 -0.03911 0.03084 0.01262 -0.06731 36 3S -0.01606 -0.01082 0.01225 0.01658 -0.01465 37 3PX -0.00159 -0.01052 0.05384 0.02950 -0.05667 38 3PY 0.00480 -0.00966 -0.01683 -0.00960 -0.00986 39 3PZ -0.00693 0.01470 0.01455 0.00025 -0.04226 40 4XX 0.00094 -0.00035 -0.00514 -0.00165 -0.00137 41 4YY -0.00196 0.00346 0.00662 0.00265 0.00411 42 4ZZ 0.00151 -0.00076 -0.00026 0.00010 0.00218 43 4XY -0.00435 0.00588 0.00128 0.00025 -0.00135 44 4XZ 0.00133 0.00138 0.00402 0.00234 0.00624 45 4YZ 0.00223 -0.01022 0.00122 0.00048 -0.00250 46 4 C 1S -0.00305 0.02069 0.00249 0.00130 0.00272 47 2S 0.00755 -0.04516 0.00034 -0.00385 -0.00793 48 2PX 0.08121 -0.04521 0.15606 0.08138 0.08073 49 2PY 0.07395 -0.21890 -0.01047 -0.00258 0.04214 50 2PZ -0.00722 0.16431 0.09243 0.04259 0.06561 51 3S 0.00371 -0.08486 -0.04623 0.00040 0.00103 52 3PX 0.03274 -0.01863 0.06145 0.02239 0.03267 53 3PY 0.03467 -0.09033 -0.04180 -0.01344 0.01868 54 3PZ -0.01609 0.08315 0.06035 0.02682 0.02494 55 4XX -0.00434 0.01049 -0.00122 -0.00088 -0.00329 56 4YY 0.00171 -0.00682 0.00236 0.00078 0.00059 57 4ZZ 0.00110 0.00220 0.00011 0.00014 0.00285 58 4XY -0.00072 0.00052 -0.01122 -0.00584 -0.00004 59 4XZ 0.00447 0.00227 0.00668 0.00432 0.00978 60 4YZ -0.00023 -0.00022 -0.00379 -0.00185 -0.00002 61 5 C 1S -0.00306 0.02069 -0.00249 -0.00130 0.00272 62 2S 0.00755 -0.04516 -0.00035 0.00385 -0.00793 63 2PX 0.08124 -0.04516 -0.15608 -0.08141 0.08070 64 2PY -0.07396 0.21893 -0.01043 -0.00255 -0.04213 65 2PZ -0.00722 0.16428 -0.09243 -0.04262 0.06558 66 3S 0.00373 -0.08486 0.04622 -0.00040 0.00102 67 3PX 0.03276 -0.01861 -0.06146 -0.02240 0.03267 68 3PY -0.03468 0.09034 -0.04179 -0.01344 -0.01868 69 3PZ -0.01610 0.08314 -0.06035 -0.02683 0.02492 70 4XX -0.00435 0.01048 0.00122 0.00088 -0.00329 71 4YY 0.00171 -0.00682 -0.00236 -0.00078 0.00059 72 4ZZ 0.00110 0.00220 -0.00011 -0.00014 0.00285 73 4XY 0.00073 -0.00052 -0.01122 -0.00584 0.00004 74 4XZ 0.00447 0.00227 -0.00668 -0.00432 0.00978 75 4YZ 0.00023 0.00023 -0.00379 -0.00185 0.00002 76 6 C 1S 0.00338 0.00256 -0.00622 -0.00442 0.00778 77 2S -0.00581 -0.00655 0.01853 0.01274 -0.01953 78 2PX -0.00249 0.01301 -0.05240 -0.01311 -0.09599 79 2PY -0.01292 0.05038 -0.13677 -0.05863 0.02132 80 2PZ -0.01549 -0.03911 -0.03081 -0.01259 -0.06729 81 3S -0.01605 -0.01081 -0.01226 -0.01658 -0.01465 82 3PX -0.00157 -0.01051 -0.05384 -0.02948 -0.05668 83 3PY -0.00481 0.00966 -0.01682 -0.00960 0.00986 84 3PZ -0.00693 0.01470 -0.01455 -0.00024 -0.04225 85 4XX 0.00094 -0.00035 0.00515 0.00165 -0.00137 86 4YY -0.00197 0.00347 -0.00662 -0.00265 0.00411 87 4ZZ 0.00151 -0.00077 0.00026 -0.00010 0.00218 88 4XY 0.00435 -0.00588 0.00128 0.00025 0.00135 89 4XZ 0.00133 0.00138 -0.00402 -0.00234 0.00624 90 4YZ -0.00223 0.01022 0.00122 0.00048 0.00249 91 7 H 1S 0.06114 -0.11469 -0.01199 -0.01067 -0.01680 92 2S 0.05780 -0.11960 -0.00971 -0.00876 -0.01665 93 8 H 1S 0.06116 -0.11467 0.01198 0.01067 -0.01679 94 2S 0.05783 -0.11958 0.00970 0.00876 -0.01664 95 9 H 1S -0.01386 0.03209 0.07865 0.03231 0.02010 96 2S -0.01010 0.03591 0.08718 0.02901 0.02222 97 10 H 1S -0.06089 0.08551 -0.08476 -0.04647 -0.05430 98 2S -0.04166 0.08607 -0.09771 -0.06858 -0.05672 99 11 H 1S -0.06091 0.08548 0.08479 0.04650 -0.05429 100 2S -0.04167 0.08604 0.09774 0.06861 -0.05670 101 12 H 1S -0.01389 0.03207 -0.07864 -0.03232 0.02009 102 2S -0.01013 0.03590 -0.08718 -0.02902 0.02221 103 13 H 1S 0.02005 0.07975 -0.11103 -0.05649 0.05822 104 2S 0.02532 0.07537 -0.09573 -0.05362 0.06182 105 14 H 1S 0.02004 0.07973 0.11104 0.05647 0.05825 106 2S 0.02532 0.07535 0.09573 0.05359 0.06185 107 15 C 1S -0.01689 -0.00694 -0.01727 0.03095 0.00029 108 2S 0.03768 0.01690 0.03514 -0.07036 -0.00355 109 2PX 0.11956 0.02819 0.05563 0.07430 0.12394 110 2PY -0.23107 -0.11829 0.00834 0.00353 0.18252 111 2PZ 0.09960 0.03294 0.08244 -0.04476 0.12763 112 3S 0.05885 0.02341 0.07137 -0.10617 -0.00163 113 3PX 0.05942 0.01764 0.05558 -0.00861 0.08672 114 3PY -0.05968 -0.02881 -0.01928 0.05220 0.05865 115 3PZ 0.04601 0.00578 0.03758 0.01247 0.08088 116 4XX -0.01016 -0.00359 -0.00612 -0.00543 -0.00040 117 4YY 0.00909 0.00439 -0.00394 0.01151 -0.00544 118 4ZZ -0.00694 -0.00473 0.00789 -0.00274 0.00897 119 4XY -0.00674 -0.00170 0.00605 -0.00330 -0.00188 120 4XZ 0.00732 0.00269 -0.00250 0.00900 -0.00648 121 4YZ 0.00406 0.00261 0.00412 0.00351 -0.00620 122 16 C 1S -0.01689 -0.00694 0.01727 -0.03095 0.00027 123 2S 0.03769 0.01690 -0.03514 0.07035 -0.00351 124 2PX 0.11956 0.02819 -0.05563 -0.07437 0.12391 125 2PY 0.23109 0.11830 0.00837 0.00358 -0.18250 126 2PZ 0.09957 0.03293 -0.08244 0.04471 0.12767 127 3S 0.05887 0.02341 -0.07137 0.10617 -0.00158 128 3PX 0.05942 0.01764 -0.05558 0.00857 0.08673 129 3PY 0.05969 0.02881 -0.01927 0.05221 -0.05863 130 3PZ 0.04601 0.00578 -0.03758 -0.01250 0.08088 131 4XX -0.01016 -0.00359 0.00612 0.00543 -0.00039 132 4YY 0.00909 0.00439 0.00395 -0.01151 -0.00544 133 4ZZ -0.00694 -0.00473 -0.00789 0.00274 0.00897 134 4XY 0.00674 0.00170 0.00605 -0.00330 0.00188 135 4XZ 0.00732 0.00269 0.00250 -0.00900 -0.00648 136 4YZ -0.00407 -0.00262 0.00412 0.00351 0.00620 137 17 C 1S 0.03129 0.01592 0.00000 0.00000 -0.02087 138 2S -0.07639 -0.03963 -0.00001 0.00000 0.05255 139 2PX -0.15454 -0.07162 -0.00002 0.00001 -0.06502 140 2PY -0.00001 -0.00001 0.06905 -0.17978 -0.00004 141 2PZ 0.01796 -0.00017 0.00000 0.00004 -0.17947 142 3S -0.08255 -0.04561 -0.00001 0.00000 0.06791 143 3PX -0.06705 -0.03035 -0.00001 0.00000 -0.00653 144 3PY 0.00000 0.00000 0.02100 -0.00553 0.00000 145 3PZ 0.02674 -0.00026 0.00000 0.00001 -0.04819 146 4XX 0.00402 0.00157 0.00000 0.00000 0.01842 147 4YY 0.01126 0.00388 0.00000 0.00000 -0.00293 148 4ZZ -0.01304 -0.00461 0.00000 0.00000 -0.01775 149 4XY 0.00000 0.00000 0.01650 -0.01812 0.00000 150 4XZ 0.00786 0.00305 0.00000 0.00000 -0.00389 151 4YZ 0.00000 0.00000 0.00763 0.01713 0.00000 152 18 H 1S -0.10331 -0.05196 0.00691 0.00524 0.04080 153 2S -0.09580 -0.05554 0.01352 -0.00962 0.05591 154 19 H 1S -0.05620 -0.02391 0.00000 0.00002 -0.12003 155 2S -0.05454 -0.01113 0.00000 0.00003 -0.15192 156 20 H 1S -0.10330 -0.05196 -0.00692 -0.00525 0.04081 157 2S -0.09581 -0.05554 -0.01353 0.00961 0.05593 158 21 O 1S -0.03752 -0.01425 0.01756 -0.03613 0.01840 159 2S 0.07463 0.02608 -0.03956 0.07274 -0.03593 160 2PX -0.04362 -0.02393 0.17528 -0.06748 0.13858 161 2PY 0.20894 0.08343 -0.09688 0.41183 -0.10599 162 2PZ 0.11687 0.03178 0.20963 0.03329 0.09794 163 3S 0.17863 0.07433 -0.06328 0.13350 -0.08447 164 3PX -0.02996 -0.01449 0.12777 -0.04959 0.09595 165 3PY 0.12846 0.05037 -0.06170 0.27492 -0.06917 166 3PZ 0.07702 0.02162 0.13960 0.02380 0.06032 167 4XX 0.00403 0.00041 0.00513 0.00060 0.01004 168 4YY -0.01542 -0.00641 0.00347 -0.02029 0.00698 169 4ZZ -0.00532 -0.00242 -0.00345 0.00181 -0.00747 170 4XY 0.00010 -0.00003 -0.00860 0.00813 -0.00210 171 4XZ 0.00067 0.00041 0.00242 0.00199 0.00135 172 4YZ -0.00249 0.00081 -0.00771 -0.00316 -0.00640 173 22 O 1S -0.03751 -0.01425 -0.01757 0.03613 0.01841 174 2S 0.07462 0.02607 0.03957 -0.07274 -0.03595 175 2PX -0.04362 -0.02391 -0.17528 0.06746 0.13856 176 2PY -0.20887 -0.08340 -0.09694 0.41181 0.10614 177 2PZ 0.11691 0.03182 -0.20960 -0.03340 0.09787 178 3S 0.17860 0.07432 0.06331 -0.13351 -0.08451 179 3PX -0.02996 -0.01448 -0.12777 0.04958 0.09593 180 3PY -0.12842 -0.05035 -0.06174 0.27491 0.06927 181 3PZ 0.07704 0.02165 -0.13958 -0.02387 0.06027 182 4XX 0.00403 0.00041 -0.00513 -0.00060 0.01004 183 4YY -0.01542 -0.00641 -0.00348 0.02029 0.00699 184 4ZZ -0.00532 -0.00242 0.00345 -0.00181 -0.00747 185 4XY -0.00010 0.00003 -0.00860 0.00813 0.00210 186 4XZ 0.00067 0.00041 -0.00242 -0.00199 0.00135 187 4YZ 0.00249 -0.00081 -0.00771 -0.00316 0.00640 188 23 H 1S 0.05868 0.02636 0.00001 -0.00001 0.10324 189 2S 0.06681 0.02976 0.00001 -0.00001 0.09888 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 1 1 C 1S -0.00476 -0.00272 -0.00196 -0.01120 0.00590 2 2S 0.00546 0.01588 0.00791 0.02347 -0.01965 3 2PX 0.04979 -0.14859 -0.00091 0.19346 -0.11976 4 2PY -0.00450 0.01670 -0.21058 -0.00889 -0.02879 5 2PZ -0.05522 0.12132 -0.02495 0.20515 -0.15121 6 3S 0.04961 -0.07021 -0.00324 0.05551 0.04889 7 3PX 0.00350 -0.02663 0.00317 0.12751 -0.12091 8 3PY -0.02034 0.04057 -0.07791 0.00528 -0.07360 9 3PZ -0.00506 0.00323 -0.02230 0.13573 -0.09147 10 4XX 0.00023 0.00152 -0.00351 -0.00665 0.01018 11 4YY -0.00207 0.00041 0.00856 0.00363 -0.00345 12 4ZZ 0.00242 -0.00732 -0.00764 0.00066 -0.00536 13 4XY 0.00500 -0.01190 -0.00292 -0.00789 -0.00667 14 4XZ -0.00311 0.00451 0.00649 0.00105 -0.00072 15 4YZ -0.00529 0.00993 0.00311 -0.00356 -0.01174 16 2 C 1S 0.00476 0.00272 -0.00196 -0.01120 -0.00591 17 2S -0.00546 -0.01589 0.00791 0.02347 0.01967 18 2PX -0.04983 0.14860 -0.00084 0.19343 0.11954 19 2PY -0.00444 0.01663 0.21058 0.00890 -0.02875 20 2PZ 0.05518 -0.12132 -0.02502 0.20517 0.15106 21 3S -0.04961 0.07021 -0.00323 0.05554 -0.04885 22 3PX -0.00353 0.02663 0.00319 0.12749 0.12072 23 3PY -0.02033 0.04055 0.07791 -0.00526 -0.07359 24 3PZ 0.00504 -0.00323 -0.02232 0.13574 0.09137 25 4XX -0.00022 -0.00152 -0.00351 -0.00665 -0.01019 26 4YY 0.00207 -0.00040 0.00856 0.00362 0.00345 27 4ZZ -0.00242 0.00732 -0.00764 0.00066 0.00537 28 4XY 0.00501 -0.01190 0.00292 0.00789 -0.00667 29 4XZ 0.00311 -0.00451 0.00649 0.00104 0.00071 30 4YZ -0.00529 0.00993 -0.00311 0.00356 -0.01174 31 3 C 1S 0.01044 0.00118 0.00072 0.01248 0.01316 32 2S -0.02698 0.00313 -0.00764 -0.02322 -0.02809 33 2PX 0.08852 -0.10029 -0.06200 0.12501 0.25645 34 2PY -0.05360 0.02353 -0.18181 -0.07743 -0.08083 35 2PZ -0.10163 0.23184 -0.05575 0.04043 0.15997 36 3S -0.02200 -0.05077 0.02050 -0.06292 -0.04149 37 3PX 0.04266 -0.04289 -0.02755 0.07268 0.19395 38 3PY -0.01137 -0.02969 -0.04897 -0.05955 -0.02275 39 3PZ -0.03859 0.09633 -0.02301 0.03568 0.14704 40 4XX 0.00064 -0.00142 -0.00777 0.01107 0.00722 41 4YY 0.00225 -0.00268 0.02072 0.00379 0.00184 42 4ZZ -0.00156 0.00579 -0.00930 -0.01078 -0.00812 43 4XY 0.00278 -0.00456 0.00177 0.00378 0.00203 44 4XZ 0.00614 0.00381 0.00469 0.00194 -0.00293 45 4YZ -0.00326 0.00689 0.00267 0.00447 0.00138 46 4 C 1S 0.00999 -0.00303 -0.00649 0.00205 0.00751 47 2S -0.02397 0.00985 0.01911 -0.00733 -0.00931 48 2PX 0.14195 0.16961 0.00756 -0.05499 -0.07889 49 2PY 0.01372 -0.01044 0.27372 0.09272 -0.01320 50 2PZ 0.17307 -0.18144 0.03433 0.01723 -0.03515 51 3S -0.05244 0.02788 0.00793 -0.01558 -0.09904 52 3PX 0.07499 0.08637 0.00321 -0.01731 -0.04012 53 3PY 0.01213 0.00212 0.13289 0.06112 -0.01255 54 3PZ 0.06062 -0.11419 0.03282 -0.01015 -0.01891 55 4XX 0.00130 -0.00941 -0.00760 0.00246 0.00619 56 4YY 0.00038 0.00084 0.01219 0.00278 0.00399 57 4ZZ 0.00065 0.00559 -0.00679 -0.00717 -0.00914 58 4XY -0.00982 -0.01124 -0.00067 -0.00033 0.00312 59 4XZ 0.00982 0.00252 0.00308 -0.00570 -0.01277 60 4YZ -0.01005 0.01133 0.00382 0.00204 0.00325 61 5 C 1S -0.00999 0.00303 -0.00649 0.00204 -0.00753 62 2S 0.02397 -0.00986 0.01910 -0.00732 0.00935 63 2PX -0.14193 -0.16961 0.00752 -0.05500 0.07890 64 2PY 0.01366 -0.01033 -0.27372 -0.09271 -0.01322 65 2PZ -0.17306 0.18143 0.03445 0.01722 0.03509 66 3S 0.05245 -0.02789 0.00792 -0.01559 0.09910 67 3PX -0.07498 -0.08638 0.00319 -0.01732 0.04014 68 3PY 0.01211 0.00218 -0.13289 -0.06111 -0.01255 69 3PZ -0.06062 0.11418 0.03287 -0.01014 0.01886 70 4XX -0.00130 0.00941 -0.00760 0.00246 -0.00619 71 4YY -0.00038 -0.00084 0.01218 0.00278 -0.00399 72 4ZZ -0.00065 -0.00559 -0.00679 -0.00717 0.00914 73 4XY -0.00982 -0.01124 0.00067 0.00033 0.00312 74 4XZ -0.00982 -0.00252 0.00308 -0.00570 0.01276 75 4YZ -0.01005 0.01133 -0.00382 -0.00204 0.00325 76 6 C 1S -0.01044 -0.00118 0.00072 0.01248 -0.01316 77 2S 0.02697 -0.00313 -0.00765 -0.02321 0.02811 78 2PX -0.08856 0.10029 -0.06195 0.12501 -0.25641 79 2PY -0.05355 0.02345 0.18181 0.07743 -0.08082 80 2PZ 0.10160 -0.23183 -0.05587 0.04045 -0.15992 81 3S 0.02199 0.05076 0.02049 -0.06289 0.04140 82 3PX -0.04268 0.04288 -0.02753 0.07268 -0.19394 83 3PY -0.01136 -0.02973 0.04896 0.05954 -0.02271 84 3PZ 0.03857 -0.09632 -0.02305 0.03569 -0.14698 85 4XX -0.00064 0.00142 -0.00777 0.01107 -0.00724 86 4YY -0.00225 0.00267 0.02072 0.00379 -0.00184 87 4ZZ 0.00156 -0.00579 -0.00930 -0.01078 0.00813 88 4XY 0.00277 -0.00456 -0.00177 -0.00378 0.00203 89 4XZ -0.00614 -0.00381 0.00469 0.00194 0.00293 90 4YZ -0.00326 0.00689 -0.00267 -0.00447 0.00138 91 7 H 1S 0.05620 -0.12074 -0.06931 -0.02890 0.02584 92 2S 0.06632 -0.15115 -0.08114 -0.03230 0.05062 93 8 H 1S -0.05621 0.12076 -0.06926 -0.02892 -0.02585 94 2S -0.06633 0.15117 -0.08109 -0.03232 -0.05063 95 9 H 1S 0.02693 -0.02563 0.15224 0.03721 0.02190 96 2S 0.04164 -0.03574 0.16878 0.04307 0.05195 97 10 H 1S -0.06160 -0.13916 -0.06452 0.01830 0.06721 98 2S -0.01796 -0.12495 -0.06741 0.04702 0.11833 99 11 H 1S 0.06160 0.13917 -0.06449 0.01831 -0.06722 100 2S 0.01795 0.12496 -0.06738 0.04702 -0.11831 101 12 H 1S -0.02691 0.02560 0.15224 0.03722 -0.02188 102 2S -0.04162 0.03570 0.16879 0.04308 -0.05193 103 13 H 1S -0.14065 0.00345 -0.03760 -0.04876 0.08656 104 2S -0.14965 -0.00221 -0.04294 -0.04232 0.10178 105 14 H 1S 0.14065 -0.00342 -0.03762 -0.04874 -0.08659 106 2S 0.14965 0.00224 -0.04296 -0.04230 -0.10184 107 15 C 1S 0.00396 0.00532 0.00345 -0.01309 0.00048 108 2S -0.01443 -0.00845 -0.00539 0.03295 -0.00363 109 2PX -0.06827 -0.04146 -0.04076 0.03638 0.07518 110 2PY -0.02133 -0.01537 -0.07049 0.02276 -0.01357 111 2PZ -0.03286 -0.00480 -0.01752 -0.00904 0.10129 112 3S 0.03882 -0.03297 -0.01007 0.03753 -0.00186 113 3PX -0.06161 -0.01578 -0.02909 0.01482 0.08044 114 3PY -0.04194 -0.00387 -0.02062 0.01828 0.01799 115 3PZ -0.00483 -0.02484 -0.01762 0.00806 0.07053 116 4XX 0.01180 0.00670 0.00323 -0.01368 0.00966 117 4YY -0.00249 -0.00149 0.00236 0.00225 -0.00210 118 4ZZ -0.00724 -0.00410 -0.00537 0.00947 -0.00514 119 4XY -0.00319 -0.00175 0.00108 0.00084 0.00517 120 4XZ 0.00162 -0.00018 0.00258 -0.00409 0.00505 121 4YZ -0.00352 -0.00072 0.00251 -0.00145 0.00742 122 16 C 1S -0.00396 -0.00532 0.00345 -0.01309 -0.00045 123 2S 0.01443 0.00845 -0.00539 0.03295 0.00359 124 2PX 0.06827 0.04148 -0.04077 0.03638 -0.07548 125 2PY -0.02130 -0.01540 0.07049 -0.02276 -0.01346 126 2PZ 0.03287 0.00481 -0.01754 -0.00904 -0.10152 127 3S -0.03881 0.03298 -0.01008 0.03755 0.00169 128 3PX 0.06161 0.01580 -0.02910 0.01482 -0.08062 129 3PY -0.04194 -0.00388 0.02062 -0.01827 0.01809 130 3PZ 0.00484 0.02485 -0.01762 0.00807 -0.07071 131 4XX -0.01180 -0.00670 0.00324 -0.01368 -0.00968 132 4YY 0.00249 0.00148 0.00236 0.00225 0.00210 133 4ZZ 0.00724 0.00410 -0.00537 0.00947 0.00515 134 4XY -0.00319 -0.00175 -0.00108 -0.00084 0.00516 135 4XZ -0.00162 0.00018 0.00258 -0.00409 -0.00505 136 4YZ -0.00352 -0.00071 -0.00251 0.00145 0.00740 137 17 C 1S 0.00000 0.00000 0.00484 -0.00072 0.00001 138 2S 0.00000 0.00000 -0.01384 0.00373 -0.00001 139 2PX 0.00001 0.00000 0.03283 -0.07143 -0.00006 140 2PY 0.01497 -0.00167 0.00000 -0.00001 -0.00727 141 2PZ 0.00001 -0.00002 0.08196 -0.11324 -0.00002 142 3S 0.00000 0.00001 -0.01437 0.00066 -0.00003 143 3PX 0.00000 0.00000 0.00506 -0.00274 -0.00001 144 3PY -0.01074 -0.00629 0.00000 0.00000 -0.01237 145 3PZ 0.00001 0.00000 0.02067 -0.01321 0.00004 146 4XX 0.00000 0.00000 -0.00861 0.01578 0.00001 147 4YY 0.00000 0.00000 -0.00006 0.00385 0.00000 148 4ZZ 0.00000 0.00000 0.00936 -0.02004 -0.00001 149 4XY -0.00913 -0.00345 0.00000 0.00000 -0.00582 150 4XZ 0.00000 0.00000 0.00053 0.00060 0.00000 151 4YZ -0.01718 -0.00727 0.00000 0.00000 -0.00599 152 18 H 1S 0.01311 0.01730 -0.03248 0.04366 0.06511 153 2S 0.00243 0.01917 -0.03080 0.03399 0.07006 154 19 H 1S 0.00001 -0.00001 0.05915 -0.10842 -0.00007 155 2S 0.00001 -0.00002 0.07279 -0.14169 -0.00013 156 20 H 1S -0.01313 -0.01729 -0.03248 0.04366 -0.06508 157 2S -0.00245 -0.01915 -0.03079 0.03397 -0.06998 158 21 O 1S 0.00438 0.00152 -0.00621 0.00387 -0.00232 159 2S -0.00429 -0.00462 0.01234 -0.00699 0.00183 160 2PX -0.17419 -0.06314 -0.06114 0.10719 -0.07170 161 2PY -0.09807 -0.05439 0.03248 -0.00043 -0.00153 162 2PZ -0.24706 -0.11962 -0.06060 0.16850 -0.07448 163 3S -0.03604 0.00562 0.02749 -0.02265 0.02601 164 3PX -0.13315 -0.04302 -0.04360 0.07748 -0.06041 165 3PY -0.06139 -0.03934 0.02186 0.00021 -0.00649 166 3PZ -0.16754 -0.08416 -0.04204 0.12561 -0.06603 167 4XX -0.00450 -0.00313 -0.00401 0.00661 0.00115 168 4YY 0.00624 0.00196 -0.00166 0.00057 -0.00071 169 4ZZ 0.00321 0.00022 0.00221 -0.00374 -0.00434 170 4XY 0.00616 0.00148 0.00085 -0.00285 0.00244 171 4XZ -0.00109 -0.00036 -0.00081 0.00132 0.00043 172 4YZ 0.01006 0.00527 0.00312 -0.00633 0.00287 173 22 O 1S -0.00439 -0.00152 -0.00621 0.00387 0.00231 174 2S 0.00429 0.00462 0.01234 -0.00699 -0.00182 175 2PX 0.17416 0.06315 -0.06117 0.10723 0.07198 176 2PY -0.09804 -0.05436 -0.03248 0.00044 -0.00156 177 2PZ 0.24706 0.11966 -0.06063 0.16855 0.07481 178 3S 0.03606 -0.00563 0.02748 -0.02266 -0.02592 179 3PX 0.13314 0.04303 -0.04362 0.07750 0.06064 180 3PY -0.06137 -0.03932 -0.02185 -0.00020 -0.00650 181 3PZ 0.16754 0.08419 -0.04205 0.12565 0.06629 182 4XX 0.00450 0.00313 -0.00401 0.00661 -0.00116 183 4YY -0.00624 -0.00196 -0.00166 0.00057 0.00071 184 4ZZ -0.00321 -0.00022 0.00221 -0.00374 0.00434 185 4XY 0.00616 0.00148 -0.00085 0.00285 0.00245 186 4XZ 0.00109 0.00036 -0.00081 0.00132 -0.00043 187 4YZ 0.01006 0.00528 -0.00312 0.00633 0.00288 188 23 H 1S -0.00001 0.00001 -0.04718 0.08542 0.00007 189 2S -0.00001 0.00001 -0.05044 0.11073 0.00011 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00698 0.01018 0.08377 0.11232 1 1 C 1S 0.00195 -0.00460 0.00662 0.02283 -0.02046 2 2S -0.00986 0.00466 -0.01376 -0.05093 0.02318 3 2PX 0.15342 -0.12030 -0.20352 -0.03992 0.07623 4 2PY 0.02328 -0.03531 -0.00588 -0.03599 0.05712 5 2PZ 0.11244 -0.10302 -0.15786 0.02651 -0.09759 6 3S -0.02454 0.03351 0.00394 -0.24332 0.42089 7 3PX 0.12901 -0.17254 -0.30045 -0.08826 0.15510 8 3PY 0.00705 -0.02145 -0.06010 -0.06192 0.11737 9 3PZ 0.08398 -0.14981 -0.17060 0.09411 -0.19311 10 4XX 0.00253 -0.01610 0.00009 -0.00056 0.00123 11 4YY -0.00189 0.00378 0.00175 -0.00387 -0.00097 12 4ZZ -0.00269 0.00941 0.00077 0.00528 -0.00296 13 4XY -0.00497 0.00830 -0.01074 0.00493 -0.00732 14 4XZ 0.00085 0.00539 -0.00099 -0.00230 0.00122 15 4YZ -0.00560 0.01374 -0.00904 -0.00596 0.00807 16 2 C 1S 0.00194 -0.00460 -0.00663 0.02283 -0.02045 17 2S -0.00983 0.00465 0.01377 -0.05093 0.02317 18 2PX 0.15360 -0.12051 0.20338 -0.03990 0.07621 19 2PY -0.02332 0.03531 -0.00584 0.03600 -0.05714 20 2PZ 0.11268 -0.10319 0.15774 0.02651 -0.09759 21 3S -0.02465 0.03354 -0.00386 -0.24327 0.42086 22 3PX 0.12922 -0.17285 0.30023 -0.08825 0.15504 23 3PY -0.00716 0.02151 -0.06009 0.06195 -0.11739 24 3PZ 0.08412 -0.14997 0.17043 0.09414 -0.19311 25 4XX 0.00251 -0.01610 -0.00012 -0.00056 0.00122 26 4YY -0.00188 0.00378 -0.00175 -0.00386 -0.00097 27 4ZZ -0.00268 0.00941 -0.00075 0.00528 -0.00295 28 4XY 0.00496 -0.00829 -0.01075 -0.00493 0.00732 29 4XZ 0.00085 0.00539 0.00099 -0.00229 0.00122 30 4YZ 0.00558 -0.01373 -0.00905 0.00596 -0.00807 31 3 C 1S 0.00473 0.02869 0.00882 0.02361 -0.04189 32 2S -0.02223 -0.05167 -0.04385 -0.04892 0.06232 33 2PX -0.03689 0.29284 0.00789 0.00131 -0.03375 34 2PY 0.00633 -0.09313 -0.01684 0.07473 -0.08537 35 2PZ -0.02554 0.18152 0.01180 0.00261 -0.01079 36 3S 0.04323 -0.21362 0.08576 -0.26251 0.59796 37 3PX -0.01503 0.37273 0.00151 -0.00398 -0.12804 38 3PY 0.03919 -0.10314 0.02701 0.16915 -0.23993 39 3PZ -0.04464 0.21532 0.03746 0.04883 0.06930 40 4XX 0.01127 -0.00019 0.01993 -0.00062 -0.00327 41 4YY -0.00295 0.00195 -0.00423 0.00823 -0.00911 42 4ZZ -0.00571 0.00747 -0.01353 -0.00332 0.00293 43 4XY -0.00115 -0.00500 -0.00005 0.00251 -0.00056 44 4XZ 0.00523 0.00384 0.00879 0.00656 0.00084 45 4YZ 0.00006 -0.00467 -0.00028 0.00384 0.00171 46 4 C 1S 0.01157 -0.01412 0.01542 0.05242 0.00917 47 2S -0.02705 0.02562 -0.03229 -0.07735 -0.00296 48 2PX -0.00747 0.01029 -0.02048 0.09420 0.10179 49 2PY -0.00756 0.01788 0.02728 0.05153 0.02526 50 2PZ 0.04302 -0.02633 0.05413 -0.08099 0.00526 51 3S -0.03923 0.13002 -0.14381 -0.73840 -0.26440 52 3PX -0.01338 0.01226 -0.05382 0.18147 0.21126 53 3PY -0.00262 -0.01356 0.04798 0.19728 0.15827 54 3PZ 0.03374 -0.01990 0.04199 -0.16119 0.07268 55 4XX 0.00183 0.00649 0.00245 0.01073 0.00044 56 4YY -0.00255 0.00565 -0.00081 -0.00368 -0.00066 57 4ZZ 0.00266 -0.01495 -0.00077 0.00228 -0.00188 58 4XY -0.00040 -0.00587 0.00101 0.00322 0.00054 59 4XZ 0.00392 -0.01388 0.00243 -0.00026 -0.00082 60 4YZ -0.00099 0.00203 -0.00226 -0.00681 0.00837 61 5 C 1S 0.01156 -0.01411 -0.01544 0.05242 0.00918 62 2S -0.02703 0.02558 0.03233 -0.07735 -0.00297 63 2PX -0.00736 0.01027 0.02051 0.09420 0.10180 64 2PY 0.00755 -0.01792 0.02724 -0.05154 -0.02528 65 2PZ 0.04305 -0.02625 -0.05415 -0.08098 0.00528 66 3S -0.03906 0.12988 0.14396 -0.73841 -0.26452 67 3PX -0.01333 0.01219 0.05386 0.18146 0.21126 68 3PY 0.00260 0.01350 0.04798 -0.19730 -0.15831 69 3PZ 0.03375 -0.01982 -0.04200 -0.16111 0.07275 70 4XX 0.00182 0.00649 -0.00244 0.01073 0.00044 71 4YY -0.00255 0.00565 0.00082 -0.00368 -0.00066 72 4ZZ 0.00268 -0.01495 0.00075 0.00227 -0.00187 73 4XY 0.00040 0.00587 0.00102 -0.00322 -0.00055 74 4XZ 0.00394 -0.01388 -0.00245 -0.00026 -0.00082 75 4YZ 0.00100 -0.00203 -0.00226 0.00681 -0.00837 76 6 C 1S 0.00471 0.02869 -0.00878 0.02361 -0.04189 77 2S -0.02219 -0.05171 0.04379 -0.04893 0.06232 78 2PX -0.03726 0.29288 -0.00754 0.00132 -0.03378 79 2PY -0.00645 0.09316 -0.01672 -0.07473 0.08535 80 2PZ -0.02576 0.18153 -0.01157 0.00264 -0.01083 81 3S 0.04328 -0.21344 -0.08603 -0.26248 0.59800 82 3PX -0.01534 0.37276 -0.00103 -0.00396 -0.12811 83 3PY -0.03921 0.10311 0.02715 -0.16916 0.23990 84 3PZ -0.04485 0.21536 -0.03717 0.04888 0.06925 85 4XX 0.01125 -0.00017 -0.01993 -0.00062 -0.00326 86 4YY -0.00295 0.00194 0.00423 0.00823 -0.00911 87 4ZZ -0.00570 0.00745 0.01354 -0.00331 0.00293 88 4XY 0.00115 0.00501 -0.00004 -0.00251 0.00055 89 4XZ 0.00523 0.00385 -0.00878 0.00656 0.00083 90 4YZ -0.00006 0.00467 -0.00027 -0.00384 -0.00171 91 7 H 1S 0.00343 -0.02132 0.01091 0.02990 -0.02735 92 2S 0.00401 -0.06254 0.06748 0.37779 -0.61076 93 8 H 1S 0.00339 -0.02131 -0.01093 0.02990 -0.02735 94 2S 0.00393 -0.06246 -0.06758 0.37778 -0.61072 95 9 H 1S -0.01302 0.01336 -0.01334 0.02886 -0.02887 96 2S -0.00686 0.05557 -0.01290 0.42855 -0.62104 97 10 H 1S -0.00216 0.02833 0.00553 0.03637 0.00734 98 2S -0.02541 0.04309 0.00661 0.67030 0.34984 99 11 H 1S -0.00226 0.02835 -0.00549 0.03637 0.00734 100 2S -0.02559 0.04310 -0.00652 0.67028 0.34990 101 12 H 1S -0.01305 0.01334 0.01335 0.02886 -0.02886 102 2S -0.00693 0.05554 0.01293 0.42856 -0.62102 103 13 H 1S 0.01970 -0.06087 -0.01287 0.01248 -0.01629 104 2S 0.04995 -0.20036 -0.09842 0.34455 -0.17663 105 14 H 1S 0.01958 -0.06087 0.01279 0.01248 -0.01630 106 2S 0.04982 -0.20044 0.09812 0.34457 -0.17668 107 15 C 1S -0.01561 -0.01169 0.05211 0.01389 -0.00961 108 2S 0.02637 0.03791 -0.11163 -0.04164 0.00098 109 2PX 0.22004 0.15887 -0.23716 -0.01560 0.06759 110 2PY 0.08633 0.03389 -0.07432 -0.03082 0.05608 111 2PZ 0.17714 0.09923 -0.20969 0.03479 -0.11985 112 3S 0.11585 -0.00267 -0.27485 -0.14078 0.29375 113 3PX 0.14341 0.20329 -0.31490 -0.07917 0.14865 114 3PY 0.07616 0.00790 -0.23626 -0.04986 0.12638 115 3PZ 0.13608 0.08011 -0.11698 0.10455 -0.27851 116 4XX 0.00839 -0.00552 0.00422 0.00188 0.00358 117 4YY -0.00092 0.00096 0.00406 -0.00079 -0.00558 118 4ZZ -0.01024 -0.00183 0.00642 0.00347 -0.00129 119 4XY -0.01161 -0.01368 -0.01144 0.00153 -0.00287 120 4XZ 0.00281 -0.01141 -0.00576 0.00155 -0.00412 121 4YZ -0.01257 -0.01066 -0.00816 -0.00258 0.01277 122 16 C 1S -0.01562 -0.01164 -0.05214 0.01390 -0.00960 123 2S 0.02640 0.03779 0.11169 -0.04164 0.00096 124 2PX 0.21993 0.15857 0.23734 -0.01561 0.06765 125 2PY -0.08632 -0.03379 -0.07434 0.03082 -0.05607 126 2PZ 0.17701 0.09896 0.20980 0.03479 -0.11984 127 3S 0.11589 -0.00294 0.27491 -0.14082 0.29375 128 3PX 0.14330 0.20293 0.31513 -0.07915 0.14871 129 3PY -0.07612 -0.00764 -0.23626 0.04986 -0.12629 130 3PZ 0.13597 0.07996 0.11707 0.10454 -0.27848 131 4XX 0.00837 -0.00552 -0.00423 0.00188 0.00358 132 4YY -0.00091 0.00097 -0.00406 -0.00079 -0.00558 133 4ZZ -0.01023 -0.00183 -0.00642 0.00347 -0.00128 134 4XY 0.01162 0.01370 -0.01143 -0.00153 0.00287 135 4XZ 0.00280 -0.01142 0.00575 0.00155 -0.00413 136 4YZ 0.01258 0.01067 -0.00815 0.00259 -0.01277 137 17 C 1S -0.00840 -0.00001 0.00000 0.05870 0.04876 138 2S 0.02052 0.00332 0.00000 -0.10858 -0.07173 139 2PX 0.07240 0.00107 0.00000 0.05308 0.05283 140 2PY 0.00000 0.00003 -0.06594 -0.00002 0.00006 141 2PZ 0.02597 -0.02192 -0.00001 -0.19215 -0.16867 142 3S 0.04375 -0.02244 -0.00003 -0.80854 -0.80820 143 3PX 0.01172 0.01856 0.00001 0.17806 0.14557 144 3PY -0.00001 0.00006 -0.11962 -0.00005 0.00014 145 3PZ -0.05634 -0.04077 -0.00002 -0.48238 -0.43496 146 4XX -0.01839 -0.00012 0.00000 0.01075 0.00338 147 4YY -0.00229 -0.00337 0.00000 0.00118 -0.00217 148 4ZZ 0.01982 0.00331 0.00000 0.00492 0.00639 149 4XY 0.00000 -0.00001 0.01363 0.00000 0.00000 150 4XZ 0.00044 0.00052 0.00000 0.00824 0.00557 151 4YZ 0.00000 0.00000 0.00626 0.00000 0.00000 152 18 H 1S -0.00981 0.02419 -0.06324 0.00917 -0.03358 153 2S -0.04017 0.06005 -0.35371 0.28047 -0.60420 154 19 H 1S 0.08854 0.01615 0.00001 0.02913 0.04102 155 2S 0.16262 0.08576 0.00006 0.84992 0.84366 156 20 H 1S -0.00990 0.02411 0.06325 0.00917 -0.03360 157 2S -0.04025 0.05966 0.35374 0.28047 -0.60433 158 21 O 1S 0.00599 -0.00573 -0.01758 0.01155 -0.00906 159 2S -0.00549 0.00821 0.04331 -0.03193 0.00991 160 2PX -0.18584 -0.01622 0.12500 -0.01593 0.06025 161 2PY -0.02665 -0.01483 -0.01598 0.01250 -0.02718 162 2PZ -0.21714 -0.08080 0.08194 0.00352 -0.00488 163 3S -0.06521 0.07378 0.11219 -0.11304 0.12119 164 3PX -0.15622 -0.00527 0.10853 -0.03683 0.07008 165 3PY -0.01189 -0.02622 -0.00830 0.07049 -0.05129 166 3PZ -0.17795 -0.09797 0.09525 0.04659 0.02228 167 4XX 0.00410 0.00188 -0.01484 -0.00271 -0.00460 168 4YY 0.00348 -0.00090 0.00163 -0.00300 -0.00382 169 4ZZ 0.00104 -0.00593 0.00723 -0.00046 -0.00321 170 4XY 0.00705 -0.00053 -0.00326 0.00059 0.00353 171 4XZ 0.00027 -0.00120 0.00156 0.01157 0.00506 172 4YZ 0.00294 -0.00122 -0.00246 0.00326 0.00296 173 22 O 1S 0.00599 -0.00575 0.01757 0.01155 -0.00909 174 2S -0.00549 0.00826 -0.04330 -0.03193 0.00996 175 2PX -0.18575 -0.01605 -0.12501 -0.01593 0.06023 176 2PY 0.02661 0.01483 -0.01597 -0.01250 0.02722 177 2PZ -0.21704 -0.08068 -0.08201 0.00353 -0.00486 178 3S -0.06524 0.07389 -0.11210 -0.11304 0.12150 179 3PX -0.15614 -0.00513 -0.10852 -0.03683 0.07005 180 3PY 0.01186 0.02621 -0.00828 -0.07048 0.05137 181 3PZ -0.17786 -0.09785 -0.09534 0.04660 0.02231 182 4XX 0.00410 0.00186 0.01484 -0.00271 -0.00461 183 4YY 0.00348 -0.00090 -0.00163 -0.00300 -0.00383 184 4ZZ 0.00104 -0.00592 -0.00724 -0.00046 -0.00322 185 4XY -0.00705 0.00053 -0.00326 -0.00059 -0.00353 186 4XZ 0.00027 -0.00120 -0.00156 0.01157 0.00506 187 4YZ -0.00293 0.00122 -0.00246 -0.00326 -0.00295 188 23 H 1S -0.09040 -0.00388 0.00000 0.03351 0.02902 189 2S -0.14839 -0.00369 0.00001 0.46172 0.43000 46 47 48 49 50 V V V V V Eigenvalues -- 0.11912 0.12247 0.12316 0.13517 0.14425 1 1 C 1S 0.01464 -0.01343 -0.03549 -0.01151 0.01724 2 2S -0.02909 0.03710 0.05306 0.02269 -0.04592 3 2PX -0.20592 0.06541 0.03836 0.04250 0.01096 4 2PY 0.01530 -0.01238 0.04980 0.01761 -0.02893 5 2PZ -0.17802 0.06700 -0.10302 0.00501 0.07771 6 3S -0.08361 0.07568 0.54955 0.13699 -0.28542 7 3PX -0.36847 0.17491 0.09645 0.06045 -0.04028 8 3PY -0.00906 0.03555 0.19852 0.03512 -0.12841 9 3PZ -0.25837 0.09641 -0.21179 -0.02198 0.10538 10 4XX -0.00907 0.00570 -0.00670 -0.00170 0.00608 11 4YY 0.00702 -0.00496 0.00452 0.00139 -0.00422 12 4ZZ 0.00668 -0.00222 -0.00543 -0.00081 -0.00410 13 4XY -0.00973 0.00317 -0.00604 -0.00813 0.00192 14 4XZ 0.00163 -0.00403 0.00390 0.00211 0.00252 15 4YZ -0.00496 0.00068 0.00978 -0.00140 -0.00318 16 2 C 1S -0.01466 0.01359 -0.03542 -0.01151 0.01726 17 2S 0.02912 -0.03735 0.05288 0.02269 -0.04596 18 2PX 0.20592 -0.06560 0.03793 0.04253 0.01091 19 2PY 0.01527 -0.01214 -0.04988 -0.01762 0.02902 20 2PZ 0.17796 -0.06651 -0.10341 0.00501 0.07779 21 3S 0.08395 -0.07821 0.54909 0.13712 -0.28606 22 3PX 0.36851 -0.17539 0.09543 0.06048 -0.04049 23 3PY -0.00918 0.03645 -0.19843 -0.03505 0.12833 24 3PZ 0.25827 -0.09544 -0.21235 -0.02196 0.10563 25 4XX 0.00907 -0.00567 -0.00673 -0.00169 0.00609 26 4YY -0.00701 0.00494 0.00455 0.00139 -0.00423 27 4ZZ -0.00668 0.00224 -0.00542 -0.00081 -0.00410 28 4XY -0.00973 0.00314 0.00606 0.00813 -0.00192 29 4XZ -0.00163 0.00401 0.00392 0.00211 0.00252 30 4YZ -0.00497 0.00072 -0.00977 0.00140 0.00318 31 3 C 1S -0.01237 0.01048 0.00409 -0.00803 -0.01002 32 2S 0.02178 -0.01831 -0.01709 0.02442 0.01464 33 2PX -0.20601 0.13253 0.04494 -0.02644 -0.03313 34 2PY 0.06445 -0.07533 -0.06395 -0.02526 0.00257 35 2PZ -0.09788 0.06808 -0.02100 -0.02582 0.01732 36 3S 0.13091 -0.09221 -0.00568 0.04248 0.14269 37 3PX -0.26441 0.25815 0.07905 -0.11184 0.05462 38 3PY 0.13860 -0.21395 -0.13827 -0.09408 -0.01926 39 3PZ -0.14761 0.01030 0.04882 -0.18964 -0.00184 40 4XX 0.00750 -0.00136 0.00520 -0.00037 -0.00387 41 4YY 0.00255 -0.00272 -0.00865 -0.00709 0.00508 42 4ZZ -0.01370 0.00797 0.00159 0.00656 -0.00245 43 4XY 0.00782 -0.00718 -0.01059 0.00574 -0.00282 44 4XZ -0.00239 0.00429 -0.00486 -0.00070 -0.00048 45 4YZ 0.00722 -0.00386 0.00074 0.00433 -0.00346 46 4 C 1S -0.00832 -0.02077 0.01865 -0.03955 -0.00563 47 2S 0.00742 0.00490 -0.01713 0.04340 0.00174 48 2PX -0.04542 -0.02592 -0.11938 0.11341 -0.09437 49 2PY 0.05792 -0.05331 0.02573 -0.06766 -0.01911 50 2PZ 0.02606 0.01189 -0.14048 0.08817 0.01747 51 3S 0.13242 0.44688 -0.39989 0.70604 0.14565 52 3PX -0.14969 -0.08410 -0.34188 0.30769 -0.28091 53 3PY 0.15412 -0.10173 0.13680 -0.19196 -0.03915 54 3PZ 0.04674 -0.01201 -0.36397 0.20458 0.03922 55 4XX -0.00359 -0.00004 0.00593 -0.00342 -0.00482 56 4YY -0.00717 0.00138 0.00095 -0.00205 -0.00170 57 4ZZ 0.00919 -0.00879 -0.00221 -0.00287 0.00399 58 4XY 0.00506 -0.00122 -0.01140 0.00253 -0.00577 59 4XZ 0.00813 -0.00748 0.01278 0.00043 -0.00028 60 4YZ -0.00191 0.00065 -0.00399 0.00403 0.00053 61 5 C 1S 0.00834 0.02069 0.01873 -0.03954 -0.00564 62 2S -0.00744 -0.00483 -0.01715 0.04340 0.00172 63 2PX 0.04532 0.02637 -0.11929 0.11343 -0.09442 64 2PY 0.05789 -0.05320 -0.02601 0.06766 0.01921 65 2PZ -0.02616 -0.01130 -0.14051 0.08815 0.01753 66 3S -0.13276 -0.44514 -0.40165 0.70578 0.14614 67 3PX 0.14940 0.08541 -0.34157 0.30776 -0.28105 68 3PY 0.15400 -0.10110 -0.13743 0.19204 0.03912 69 3PZ -0.04702 0.01351 -0.36391 0.20460 0.03929 70 4XX 0.00359 0.00001 0.00593 -0.00342 -0.00483 71 4YY 0.00717 -0.00138 0.00094 -0.00205 -0.00169 72 4ZZ -0.00919 0.00880 -0.00217 -0.00287 0.00398 73 4XY 0.00507 -0.00127 0.01139 -0.00253 0.00577 74 4XZ -0.00812 0.00742 0.01282 0.00043 -0.00028 75 4YZ -0.00191 0.00064 0.00399 -0.00403 -0.00053 76 6 C 1S 0.01237 -0.01047 0.00403 -0.00802 -0.01007 77 2S -0.02178 0.01834 -0.01698 0.02439 0.01471 78 2PX 0.20602 -0.13269 0.04422 -0.02641 -0.03318 79 2PY 0.06448 -0.07563 0.06359 0.02520 -0.00232 80 2PZ 0.09785 -0.06796 -0.02137 -0.02580 0.01729 81 3S -0.13085 0.09192 -0.00514 0.04228 0.14362 82 3PX 0.26445 -0.25838 0.07775 -0.11182 0.05453 83 3PY 0.13869 -0.21462 0.13733 0.09383 0.01999 84 3PZ 0.14762 -0.01045 0.04866 -0.18960 -0.00187 85 4XX -0.00750 0.00134 0.00521 -0.00037 -0.00388 86 4YY -0.00256 0.00277 -0.00864 -0.00710 0.00507 87 4ZZ 0.01369 -0.00797 0.00155 0.00657 -0.00245 88 4XY 0.00783 -0.00722 0.01055 -0.00574 0.00283 89 4XZ 0.00239 -0.00427 -0.00488 -0.00070 -0.00048 90 4YZ 0.00723 -0.00385 -0.00075 -0.00432 0.00346 91 7 H 1S 0.01556 0.00642 -0.05052 -0.02521 0.00283 92 2S 0.04198 -0.04562 -0.71006 -0.19425 0.35492 93 8 H 1S -0.01559 -0.00619 -0.05054 -0.02521 0.00284 94 2S -0.04238 0.04892 -0.70981 -0.19430 0.35555 95 9 H 1S 0.01958 -0.01725 -0.02656 -0.02468 0.01513 96 2S 0.09540 -0.19948 -0.19841 -0.22121 -0.05226 97 10 H 1S -0.02396 0.01428 -0.03249 0.00352 -0.02958 98 2S -0.19000 -0.24037 -0.18598 -0.04974 -0.45188 99 11 H 1S 0.02394 -0.01415 -0.03256 0.00353 -0.02961 100 2S 0.18982 0.24101 -0.18507 -0.04959 -0.45226 101 12 H 1S -0.01960 0.01739 -0.02648 -0.02467 0.01510 102 2S -0.09554 0.20064 -0.19759 -0.22087 -0.05359 103 13 H 1S -0.04418 0.03869 0.06356 -0.02405 0.01626 104 2S -0.19218 0.20842 0.88308 -0.81904 0.17538 105 14 H 1S 0.04423 -0.03895 0.06337 -0.02405 0.01626 106 2S 0.19290 -0.21200 0.88207 -0.81904 0.17556 107 15 C 1S -0.04789 0.00508 0.00436 0.02436 0.04019 108 2S 0.10822 -0.00108 -0.02725 -0.02955 -0.08332 109 2PX 0.05914 -0.25282 -0.06357 -0.06634 0.11902 110 2PY 0.09250 0.04937 -0.00965 -0.09768 -0.05143 111 2PZ 0.10893 -0.05785 0.07999 0.17977 -0.10599 112 3S 0.37674 -0.13819 -0.07374 -0.54033 -0.46656 113 3PX 0.18357 -0.44293 -0.14871 -0.22749 0.28786 114 3PY 0.15742 0.23063 -0.04342 -0.24361 -0.21900 115 3PZ -0.02121 -0.07078 0.19155 0.38943 -0.20654 116 4XX -0.00752 0.00249 -0.00620 0.00003 0.00834 117 4YY 0.00154 0.00781 -0.00048 0.00529 -0.01141 118 4ZZ -0.00679 -0.00145 0.00663 0.00097 0.00472 119 4XY -0.00020 -0.01187 0.00430 0.01082 -0.01372 120 4XZ 0.00125 0.00904 0.00761 -0.00082 -0.01365 121 4YZ 0.00254 -0.00010 -0.01331 -0.01507 0.01041 122 16 C 1S 0.04790 -0.00509 0.00431 0.02436 0.04022 123 2S -0.10824 0.00119 -0.02716 -0.02954 -0.08336 124 2PX -0.05921 0.25312 -0.06244 -0.06632 0.11906 125 2PY 0.09248 0.04935 0.00981 0.09773 0.05143 126 2PZ -0.10891 0.05750 0.08034 0.17973 -0.10587 127 3S -0.37675 0.13844 -0.07290 -0.54022 -0.46732 128 3PX -0.18371 0.44363 -0.14665 -0.22737 0.28783 129 3PY 0.15742 0.23049 0.04435 0.24371 0.21885 130 3PZ 0.02129 0.06995 0.19192 0.38930 -0.20609 131 4XX 0.00751 -0.00247 -0.00622 0.00002 0.00834 132 4YY -0.00154 -0.00781 -0.00051 0.00529 -0.01141 133 4ZZ 0.00679 0.00142 0.00662 0.00097 0.00472 134 4XY -0.00020 -0.01184 -0.00435 -0.01083 0.01372 135 4XZ -0.00124 -0.00908 0.00757 -0.00081 -0.01366 136 4YZ 0.00255 -0.00015 0.01331 0.01507 -0.01042 137 17 C 1S -0.00001 -0.00003 0.00921 0.05798 0.06464 138 2S 0.00000 0.00011 -0.04197 -0.09739 -0.09110 139 2PX 0.00003 -0.00017 0.09012 0.07805 0.24159 140 2PY 0.23012 0.34538 0.00065 0.00004 -0.00002 141 2PZ 0.00000 -0.00008 0.03451 0.03553 0.13742 142 3S 0.00010 0.00035 -0.08855 -0.79248 -0.99142 143 3PX 0.00012 -0.00066 0.33389 0.13266 0.61732 144 3PY 0.62948 0.88672 0.00166 0.00011 -0.00005 145 3PZ -0.00001 -0.00016 0.07168 0.07122 0.31650 146 4XX 0.00000 -0.00001 0.00473 0.00394 0.01355 147 4YY 0.00000 0.00000 0.00131 0.00813 -0.00620 148 4ZZ 0.00000 0.00000 -0.00352 0.00275 0.00522 149 4XY -0.01721 -0.01384 -0.00002 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00444 -0.00494 -0.00598 151 4YZ 0.01060 0.02304 0.00005 0.00000 0.00000 152 18 H 1S 0.04702 0.03194 0.03825 0.05618 -0.00896 153 2S 0.41345 0.11448 0.35443 0.94717 0.08416 154 19 H 1S -0.00001 0.00002 -0.01378 0.00904 0.02092 155 2S -0.00014 0.00017 -0.15944 0.24465 -0.09549 156 20 H 1S -0.04699 -0.03212 0.03815 0.05617 -0.00895 157 2S -0.41330 -0.11587 0.35415 0.94730 0.08347 158 21 O 1S 0.04261 0.06509 0.01872 0.00216 -0.04987 159 2S -0.06993 -0.08796 -0.03290 -0.01867 0.07551 160 2PX 0.00244 0.09485 -0.07705 -0.07940 0.09371 161 2PY 0.07188 0.08517 0.04945 -0.00015 -0.07186 162 2PZ -0.07590 -0.04153 0.01104 0.03752 -0.10701 163 3S -0.45073 -0.81126 -0.23816 -0.00205 0.59848 164 3PX 0.05214 0.13219 -0.12540 -0.14093 0.12567 165 3PY 0.13531 0.21592 0.10656 0.02027 -0.15273 166 3PZ -0.13553 -0.06299 0.01437 0.05122 -0.19965 167 4XX 0.02432 0.02268 0.00581 -0.00588 -0.02161 168 4YY 0.00319 0.01304 0.00002 -0.00295 -0.01110 169 4ZZ 0.01358 0.03597 0.00582 -0.00764 -0.01768 170 4XY -0.00078 0.00037 -0.00395 -0.00725 -0.00874 171 4XZ -0.00912 -0.00778 0.00537 0.00309 0.00241 172 4YZ 0.00294 0.00177 -0.00258 0.00064 -0.00283 173 22 O 1S -0.04260 -0.06517 0.01847 0.00215 -0.04986 174 2S 0.06990 0.08810 -0.03258 -0.01866 0.07550 175 2PX -0.00250 -0.09450 -0.07747 -0.07942 0.09371 176 2PY 0.07184 0.08537 -0.04914 0.00016 0.07187 177 2PZ 0.07590 0.04143 0.01116 0.03756 -0.10709 178 3S 0.45049 0.81228 -0.23504 -0.00184 0.59832 179 3PX -0.05222 -0.13161 -0.12595 -0.14095 0.12565 180 3PY 0.13523 0.21636 -0.10573 -0.02020 0.15268 181 3PZ 0.13552 0.06283 0.01454 0.05126 -0.19976 182 4XX -0.02431 -0.02270 0.00574 -0.00589 -0.02161 183 4YY -0.00318 -0.01304 -0.00003 -0.00295 -0.01109 184 4ZZ -0.01358 -0.03599 0.00567 -0.00765 -0.01768 185 4XY -0.00078 0.00036 0.00395 0.00725 0.00874 186 4XZ 0.00913 0.00775 0.00539 0.00309 0.00242 187 4YZ 0.00294 0.00176 0.00259 -0.00064 0.00282 188 23 H 1S 0.00000 -0.00003 0.01439 0.00763 0.07888 189 2S 0.00010 -0.00099 0.46022 0.60008 1.41866 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16392 0.17145 0.17764 0.19270 1 1 C 1S -0.02426 0.01338 0.03541 -0.04224 0.05798 2 2S 0.03793 0.03154 -0.03285 0.06379 -0.07426 3 2PX 0.06622 -0.07765 -0.04055 -0.02967 -0.07377 4 2PY 0.06666 -0.04452 -0.08616 -0.01236 -0.06308 5 2PZ -0.06131 0.00045 0.03381 -0.05979 0.06882 6 3S 0.58900 -0.40498 -0.73725 0.58813 -0.87208 7 3PX 0.25315 -0.05583 -0.05166 0.06326 -0.24391 8 3PY -0.06278 -0.14022 -0.35789 0.05291 -0.20168 9 3PZ -0.23348 0.02444 0.02651 -0.27862 0.43129 10 4XX -0.00007 -0.00263 -0.00019 0.00112 0.00856 11 4YY 0.00806 0.00631 -0.00048 -0.01160 0.00478 12 4ZZ -0.00483 0.00782 0.00684 0.00001 0.00218 13 4XY 0.00075 0.00554 0.00139 -0.00028 -0.00199 14 4XZ -0.00006 -0.00676 -0.00326 -0.00108 -0.00454 15 4YZ -0.00102 0.00217 0.00822 -0.00325 0.00261 16 2 C 1S 0.02424 0.01338 0.03541 0.04223 -0.05798 17 2S -0.03788 0.03155 -0.03285 -0.06378 0.07425 18 2PX -0.06623 -0.07765 -0.04055 0.02968 0.07377 19 2PY 0.06665 0.04451 0.08615 -0.01237 -0.06310 20 2PZ 0.06122 0.00043 0.03379 0.05980 -0.06880 21 3S -0.58876 -0.40496 -0.73730 -0.58803 0.87214 22 3PX -0.25311 -0.05577 -0.05164 -0.06325 0.24388 23 3PY -0.06284 0.14019 0.35788 0.05291 -0.20177 24 3PZ 0.23339 0.02433 0.02644 0.27861 -0.43125 25 4XX 0.00007 -0.00263 -0.00020 -0.00112 -0.00857 26 4YY -0.00805 0.00632 -0.00048 0.01160 -0.00478 27 4ZZ 0.00483 0.00782 0.00685 -0.00001 -0.00218 28 4XY 0.00076 -0.00554 -0.00139 -0.00028 -0.00198 29 4XZ 0.00005 -0.00676 -0.00326 0.00108 0.00454 30 4YZ -0.00102 -0.00217 -0.00822 -0.00325 0.00261 31 3 C 1S 0.04504 -0.01266 -0.08275 -0.00567 0.01579 32 2S -0.06345 0.01524 0.09996 0.03022 -0.05217 33 2PX 0.07408 0.05076 0.02185 0.03490 0.00212 34 2PY 0.20025 -0.00288 -0.07370 -0.05775 -0.07584 35 2PZ 0.04235 0.03323 0.10838 -0.03265 0.03259 36 3S -0.86621 0.25010 1.44151 -0.00779 0.00362 37 3PX 0.12927 0.09741 0.09378 0.07800 -0.09255 38 3PY 0.60179 0.06322 -0.25374 -0.33150 -0.02666 39 3PZ 0.00873 0.04831 0.22292 -0.36979 0.04468 40 4XX 0.00488 0.00115 -0.00527 0.00107 0.00506 41 4YY 0.00187 0.00041 -0.00065 0.00267 -0.01113 42 4ZZ 0.00171 -0.00448 -0.01048 -0.00257 0.00738 43 4XY 0.00122 0.00341 -0.00076 -0.00455 0.00474 44 4XZ 0.00652 0.00018 0.00084 0.00032 -0.00377 45 4YZ 0.00442 -0.00438 -0.00511 0.01351 -0.00338 46 4 C 1S 0.00351 -0.00217 0.03761 -0.11464 0.00885 47 2S 0.02171 -0.01211 -0.03722 0.09202 0.00018 48 2PX 0.03259 0.01443 -0.09144 -0.00513 0.01480 49 2PY 0.07346 -0.00886 0.04080 0.04681 -0.09720 50 2PZ -0.05407 0.08221 0.06555 0.10603 -0.01346 51 3S -0.25054 0.12659 -0.62756 2.23047 -0.21135 52 3PX 0.11673 -0.05106 -0.31193 0.07395 0.16608 53 3PY -0.05585 -0.03175 0.28547 0.46123 -0.31969 54 3PZ -0.09323 0.16425 0.27491 0.21914 0.05643 55 4XX 0.00716 0.00076 -0.00269 -0.00209 -0.00103 56 4YY -0.00723 -0.00270 -0.00299 -0.01886 0.00931 57 4ZZ 0.00476 -0.00096 0.01229 -0.00191 -0.00651 58 4XY -0.00052 -0.00302 -0.01178 -0.00045 -0.00074 59 4XZ -0.00385 0.00085 -0.00566 -0.00039 0.00394 60 4YZ -0.00036 0.00451 0.01440 -0.00166 0.00248 61 5 C 1S -0.00351 -0.00216 0.03762 0.11463 -0.00886 62 2S -0.02170 -0.01212 -0.03723 -0.09201 -0.00018 63 2PX -0.03244 0.01442 -0.09146 0.00515 -0.01479 64 2PY 0.07347 0.00885 -0.04080 0.04679 -0.09719 65 2PZ 0.05408 0.08220 0.06553 -0.10606 0.01348 66 3S 0.25065 0.12645 -0.62774 -2.23047 0.21149 67 3PX -0.11633 -0.05106 -0.31199 -0.07390 -0.16605 68 3PY -0.05580 0.03174 -0.28544 0.46121 -0.31965 69 3PZ 0.09328 0.16416 0.27487 -0.21927 -0.05641 70 4XX -0.00715 0.00076 -0.00269 0.00209 0.00103 71 4YY 0.00723 -0.00271 -0.00300 0.01886 -0.00931 72 4ZZ -0.00476 -0.00096 0.01230 0.00191 0.00650 73 4XY -0.00052 0.00302 0.01178 -0.00046 -0.00074 74 4XZ 0.00385 0.00085 -0.00567 0.00039 -0.00394 75 4YZ -0.00037 -0.00451 -0.01440 -0.00167 0.00249 76 6 C 1S -0.04503 -0.01266 -0.08276 0.00568 -0.01579 77 2S 0.06344 0.01524 0.09997 -0.03023 0.05217 78 2PX -0.07403 0.05074 0.02183 -0.03490 -0.00213 79 2PY 0.20025 0.00285 0.07370 -0.05774 -0.07584 80 2PZ -0.04241 0.03323 0.10836 0.03265 -0.03258 81 3S 0.86603 0.24998 1.44151 0.00765 -0.00371 82 3PX -0.12930 0.09738 0.09373 -0.07804 0.09253 83 3PY 0.60177 -0.06325 0.25373 -0.33144 -0.02662 84 3PZ -0.00890 0.04832 0.22287 0.36984 -0.04473 85 4XX -0.00488 0.00115 -0.00527 -0.00107 -0.00506 86 4YY -0.00187 0.00042 -0.00065 -0.00266 0.01113 87 4ZZ -0.00171 -0.00448 -0.01048 0.00256 -0.00738 88 4XY 0.00121 -0.00341 0.00076 -0.00455 0.00474 89 4XZ -0.00652 0.00018 0.00084 -0.00031 0.00377 90 4YZ 0.00441 0.00438 0.00510 0.01351 -0.00339 91 7 H 1S -0.00643 0.03751 0.01579 -0.00137 0.04624 92 2S -0.59152 0.33072 0.60727 -0.47260 1.01104 93 8 H 1S 0.00643 0.03751 0.01579 0.00137 -0.04624 94 2S 0.59119 0.33059 0.60727 0.47252 -1.01106 95 9 H 1S 0.02116 0.00174 -0.02365 0.01784 -0.04065 96 2S 1.13257 -0.02746 -0.85859 -0.32474 -0.14153 97 10 H 1S 0.02073 -0.01302 -0.03989 -0.00289 -0.00959 98 2S 0.26011 -0.16310 -0.16958 -0.67502 -0.00799 99 11 H 1S -0.02071 -0.01301 -0.03988 0.00290 0.00959 100 2S -0.25965 -0.16299 -0.16949 0.67506 0.00798 101 12 H 1S -0.02118 0.00175 -0.02365 -0.01784 0.04065 102 2S -1.13252 -0.02733 -0.85856 0.32481 0.14150 103 13 H 1S 0.00951 -0.00344 -0.00525 0.00689 0.01236 104 2S -0.07306 -0.20816 0.31206 0.87865 0.19317 105 14 H 1S -0.00953 -0.00344 -0.00525 -0.00689 -0.01236 106 2S 0.07254 -0.20829 0.31192 -0.87863 -0.19325 107 15 C 1S -0.03257 -0.05603 -0.00421 -0.01471 -0.06491 108 2S 0.03715 0.09076 0.02010 0.01509 0.09271 109 2PX -0.05919 -0.06263 -0.05499 0.02283 -0.02884 110 2PY 0.01608 0.12461 0.02514 -0.03169 0.01154 111 2PZ -0.13285 0.01291 0.08412 -0.07711 -0.20241 112 3S 0.64277 0.90690 -0.10799 0.25953 1.08634 113 3PX 0.00609 -0.24224 -0.12496 0.14355 0.17570 114 3PY -0.04384 0.44249 -0.09452 0.02072 0.01094 115 3PZ -0.45748 0.03527 0.16408 -0.30157 -0.68625 116 4XX -0.00608 -0.00892 -0.00392 -0.00026 -0.00873 117 4YY -0.00409 0.00891 -0.00009 -0.01067 -0.01364 118 4ZZ 0.00078 -0.00114 0.00303 0.00264 0.00178 119 4XY -0.00229 0.00447 0.00854 0.00277 -0.00030 120 4XZ 0.00460 0.01415 0.00532 0.00130 0.00699 121 4YZ -0.00613 -0.01153 -0.00980 -0.00384 -0.01064 122 16 C 1S 0.03252 -0.05603 -0.00421 0.01471 0.06492 123 2S -0.03706 0.09075 0.02010 -0.01510 -0.09273 124 2PX 0.05906 -0.06265 -0.05498 -0.02280 0.02888 125 2PY 0.01605 -0.12462 -0.02513 -0.03167 0.01159 126 2PZ 0.13302 0.01295 0.08415 0.07710 0.20243 127 3S -0.64229 0.90691 -0.10799 -0.25960 -1.08650 128 3PX -0.00644 -0.24235 -0.12494 -0.14346 -0.17559 129 3PY -0.04400 -0.44241 0.09460 0.02081 0.01113 130 3PZ 0.45784 0.03538 0.16417 0.30153 0.68627 131 4XX 0.00607 -0.00892 -0.00392 0.00027 0.00873 132 4YY 0.00410 0.00892 -0.00009 0.01066 0.01364 133 4ZZ -0.00078 -0.00114 0.00303 -0.00264 -0.00178 134 4XY -0.00231 -0.00446 -0.00854 0.00277 -0.00029 135 4XZ -0.00458 0.01415 0.00532 -0.00130 -0.00699 136 4YZ -0.00611 0.01153 0.00980 -0.00384 -0.01064 137 17 C 1S -0.00003 -0.01534 0.03929 0.00000 -0.00001 138 2S 0.00004 0.02428 -0.06081 0.00000 0.00001 139 2PX -0.00012 0.32174 -0.16666 -0.00001 -0.00001 140 2PY -0.00263 -0.00002 0.00000 -0.14832 -0.09936 141 2PZ -0.00008 0.03866 -0.04020 0.00002 -0.00001 142 3S 0.00049 -0.02607 -0.49217 -0.00002 0.00010 143 3PX -0.00030 0.87127 -0.49146 -0.00001 0.00000 144 3PY -0.00433 -0.00004 0.00001 -0.27912 -0.20277 145 3PZ -0.00020 0.03097 -0.04325 0.00005 -0.00005 146 4XX -0.00001 0.00021 -0.00487 0.00000 0.00000 147 4YY 0.00000 0.00354 0.01189 0.00000 0.00000 148 4ZZ 0.00000 -0.00501 -0.00249 0.00000 0.00000 149 4XY -0.00083 0.00000 0.00000 0.01055 0.00499 150 4XZ 0.00000 0.01430 -0.00539 0.00000 0.00000 151 4YZ 0.00494 0.00000 0.00000 -0.00686 0.00109 152 18 H 1S -0.00139 -0.00541 0.04190 -0.00115 0.01946 153 2S 0.65984 -0.65998 0.31968 0.36298 1.14794 154 19 H 1S -0.00001 -0.02512 -0.00115 0.00000 0.00001 155 2S 0.00009 -0.41367 0.49945 -0.00001 0.00003 156 20 H 1S 0.00140 -0.00541 0.04189 0.00115 -0.01947 157 2S -0.65975 -0.66009 0.31958 -0.36300 -1.14781 158 21 O 1S -0.00154 0.05755 -0.00661 -0.01642 -0.01095 159 2S -0.00099 -0.07983 0.00186 0.00463 0.00172 160 2PX 0.01516 -0.12666 -0.05178 -0.04750 -0.02943 161 2PY 0.03319 0.10941 -0.03795 -0.04559 0.01506 162 2PZ 0.05342 0.05938 0.08785 0.00970 0.07345 163 3S 0.05016 -0.76972 0.12851 0.29184 0.22628 164 3PX 0.04409 -0.28545 -0.07407 -0.02559 0.00315 165 3PY 0.00814 0.23083 -0.10399 -0.08175 -0.04533 166 3PZ 0.07030 0.10956 0.13216 0.04113 0.11080 167 4XX -0.00039 0.01875 0.00123 -0.01400 -0.00844 168 4YY -0.00367 0.01341 -0.00495 -0.00846 -0.00864 169 4ZZ 0.00380 0.02487 -0.00493 -0.00871 0.00015 170 4XY -0.00258 0.00367 -0.00285 -0.00136 -0.00432 171 4XZ -0.00419 0.00496 -0.00568 0.00708 -0.00279 172 4YZ -0.00053 -0.00851 0.00258 0.00567 0.00325 173 22 O 1S 0.00160 0.05756 -0.00661 0.01641 0.01095 174 2S 0.00089 -0.07983 0.00186 -0.00462 -0.00172 175 2PX -0.01528 -0.12666 -0.05179 0.04751 0.02946 176 2PY 0.03308 -0.10941 0.03796 -0.04556 0.01503 177 2PZ -0.05329 0.05940 0.08785 -0.00971 -0.07348 178 3S -0.05091 -0.76981 0.12851 -0.29171 -0.22626 179 3PX -0.04426 -0.28546 -0.07409 0.02563 -0.00308 180 3PY 0.00792 -0.23084 0.10401 -0.08171 -0.04538 181 3PZ -0.07006 0.10959 0.13214 -0.04116 -0.11085 182 4XX 0.00041 0.01875 0.00123 0.01399 0.00844 183 4YY 0.00369 0.01341 -0.00495 0.00846 0.00864 184 4ZZ -0.00378 0.02487 -0.00493 0.00870 -0.00015 185 4XY -0.00259 -0.00367 0.00285 -0.00136 -0.00432 186 4XZ 0.00419 0.00496 -0.00568 -0.00708 0.00279 187 4YZ -0.00053 0.00852 -0.00258 0.00567 0.00325 188 23 H 1S -0.00004 0.01466 -0.03337 0.00000 0.00000 189 2S -0.00071 1.06692 -0.40212 0.00001 -0.00006 56 57 58 59 60 V V V V V Eigenvalues -- 0.19772 0.20300 0.22881 0.23611 0.24269 1 1 C 1S 0.00900 0.05857 -0.01513 0.01034 0.00712 2 2S -0.03621 -0.13599 0.05890 -0.00292 0.00077 3 2PX 0.01196 -0.02093 -0.00032 -0.04967 -0.06870 4 2PY -0.01277 -0.01847 0.02957 0.05793 -0.09812 5 2PZ 0.02816 0.07634 0.02541 -0.02008 0.09169 6 3S -0.05658 -0.42257 0.20943 -0.49185 -0.42324 7 3PX -0.04404 -0.39510 0.02946 -0.03038 -0.24397 8 3PY -0.08892 -0.33942 0.20605 0.27311 -0.33920 9 3PZ 0.06017 0.60395 -0.09233 -0.10204 0.42543 10 4XX 0.00059 -0.00135 0.00293 -0.00345 -0.00451 11 4YY -0.00388 0.01273 0.00467 0.00661 0.01299 12 4ZZ 0.00042 -0.00281 -0.00175 -0.00601 -0.00899 13 4XY -0.00419 -0.00326 0.00698 -0.00146 -0.00908 14 4XZ 0.00139 0.00016 -0.00310 0.00588 0.01242 15 4YZ 0.00225 0.00691 -0.00326 -0.00123 -0.00232 16 2 C 1S 0.00900 -0.05857 -0.01512 -0.01034 0.00712 17 2S -0.03622 0.13599 0.05889 0.00292 0.00076 18 2PX 0.01195 0.02094 -0.00032 0.04971 -0.06866 19 2PY 0.01277 -0.01848 -0.02957 0.05791 0.09815 20 2PZ 0.02816 -0.07633 0.02541 0.02005 0.09163 21 3S -0.05662 0.42259 0.20931 0.49189 -0.42315 22 3PX -0.04409 0.39509 0.02949 0.03048 -0.24384 23 3PY 0.08896 -0.33956 -0.20609 0.27305 0.33926 24 3PZ 0.06022 -0.60390 -0.09233 0.10184 0.42525 25 4XX 0.00059 0.00135 0.00293 0.00345 -0.00451 26 4YY -0.00388 -0.01272 0.00467 -0.00661 0.01299 27 4ZZ 0.00042 0.00280 -0.00175 0.00601 -0.00899 28 4XY 0.00419 -0.00326 -0.00698 -0.00146 0.00908 29 4XZ 0.00138 -0.00016 -0.00310 -0.00589 0.01242 30 4YZ -0.00225 0.00691 0.00326 -0.00123 0.00231 31 3 C 1S -0.03052 0.05348 0.01375 -0.01869 0.04414 32 2S 0.04323 -0.08632 -0.01767 0.04378 -0.05050 33 2PX -0.01101 0.00093 -0.00244 -0.02465 0.03682 34 2PY -0.05152 0.10986 0.09691 0.00659 -0.18693 35 2PZ 0.01429 -0.00157 0.07656 0.00963 -0.19042 36 3S 0.45846 -0.53116 -0.24946 0.23469 -0.78715 37 3PX -0.11774 0.07115 -0.00370 -0.38209 0.21709 38 3PY -0.24766 0.72517 0.46547 -0.09190 -0.92326 39 3PZ 0.08137 0.08527 0.24914 0.03446 -0.84090 40 4XX -0.00320 -0.00112 0.00296 -0.00542 0.00220 41 4YY -0.00205 0.00461 -0.00280 0.00545 -0.00022 42 4ZZ -0.00168 0.00894 0.00263 -0.00162 0.00441 43 4XY 0.00205 0.00611 -0.00355 0.01081 -0.00140 44 4XZ 0.00275 -0.00723 -0.00845 0.01200 -0.00158 45 4YZ 0.00097 -0.00099 -0.00727 0.00211 0.00512 46 4 C 1S 0.01304 -0.06057 -0.03033 0.01377 -0.06142 47 2S -0.02078 0.09495 0.05563 -0.02945 0.05118 48 2PX 0.03110 0.01284 -0.10588 0.29938 -0.01823 49 2PY 0.00832 -0.00087 -0.06493 0.01539 -0.07069 50 2PZ 0.03357 0.03295 0.07398 0.13077 -0.09954 51 3S -0.24286 0.66966 0.47728 -0.12121 1.28349 52 3PX 0.05977 -0.05714 -0.48393 1.18908 0.09104 53 3PY 0.14228 -0.13782 -0.19362 0.13330 -0.33027 54 3PZ 0.06384 0.24747 0.33078 0.49724 -0.81945 55 4XX 0.00235 -0.00183 -0.01518 -0.00176 0.01034 56 4YY -0.00335 -0.01050 0.00252 0.00077 0.00189 57 4ZZ 0.00080 -0.00519 0.00881 0.00322 -0.02402 58 4XY -0.00134 0.00160 -0.01772 -0.00761 -0.00047 59 4XZ -0.00081 0.00284 0.00781 -0.00144 0.01384 60 4YZ 0.00611 -0.00323 0.00287 -0.00410 -0.01218 61 5 C 1S 0.01305 0.06057 -0.03033 -0.01376 -0.06140 62 2S -0.02079 -0.09495 0.05563 0.02944 0.05116 63 2PX 0.03110 -0.01283 -0.10587 -0.29936 -0.01830 64 2PY -0.00830 -0.00088 0.06497 0.01537 0.07079 65 2PZ 0.03358 -0.03295 0.07396 -0.13078 -0.09953 66 3S -0.24294 -0.66966 0.47716 0.12095 1.28322 67 3PX 0.05979 0.05718 -0.48391 -1.18909 0.09082 68 3PY -0.14221 -0.13786 0.19376 0.13323 0.33065 69 3PZ 0.06387 -0.24743 0.33070 -0.49712 -0.81939 70 4XX 0.00235 0.00183 -0.01518 0.00176 0.01034 71 4YY -0.00335 0.01050 0.00252 -0.00077 0.00190 72 4ZZ 0.00080 0.00520 0.00881 -0.00321 -0.02403 73 4XY 0.00134 0.00160 0.01772 -0.00761 0.00047 74 4XZ -0.00081 -0.00284 0.00780 0.00144 0.01384 75 4YZ -0.00611 -0.00323 -0.00287 -0.00410 0.01218 76 6 C 1S -0.03052 -0.05348 0.01375 0.01868 0.04414 77 2S 0.04322 0.08632 -0.01766 -0.04378 -0.05050 78 2PX -0.01101 -0.00093 -0.00245 0.02466 0.03683 79 2PY 0.05153 0.10985 -0.09691 0.00654 0.18688 80 2PZ 0.01429 0.00155 0.07659 -0.00959 -0.19045 81 3S 0.45846 0.53116 -0.24957 -0.23441 -0.78722 82 3PX -0.11771 -0.07110 -0.00377 0.38208 0.21721 83 3PY 0.24763 0.72515 -0.46542 -0.09220 0.92300 84 3PZ 0.08131 -0.08540 0.24926 -0.03425 -0.84099 85 4XX -0.00320 0.00113 0.00296 0.00542 0.00220 86 4YY -0.00205 -0.00461 -0.00279 -0.00545 -0.00022 87 4ZZ -0.00168 -0.00894 0.00262 0.00162 0.00441 88 4XY -0.00206 0.00611 0.00355 0.01081 0.00140 89 4XZ 0.00275 0.00723 -0.00845 -0.01200 -0.00159 90 4YZ -0.00097 -0.00099 0.00727 0.00212 -0.00511 91 7 H 1S -0.00959 0.01866 0.01218 -0.02154 -0.03809 92 2S 0.17261 1.03811 -0.22531 -0.06074 0.72517 93 8 H 1S -0.00959 -0.01866 0.01218 0.02155 -0.03808 94 2S 0.17274 -1.03813 -0.22533 0.06052 0.72497 95 9 H 1S -0.01808 0.06790 0.00167 0.02132 -0.00967 96 2S -0.47627 1.08991 0.63211 -0.17182 -0.74642 97 10 H 1S -0.00012 -0.02508 -0.12077 0.03224 0.02534 98 2S 0.16772 -0.45037 -1.03035 1.22649 -0.28709 99 11 H 1S -0.00012 0.02508 -0.12077 -0.03225 0.02531 100 2S 0.16775 0.45039 -1.03028 -1.22648 -0.28761 101 12 H 1S -0.01809 -0.06791 0.00167 -0.02131 -0.00969 102 2S -0.47624 -1.08991 0.63216 0.17202 -0.74634 103 13 H 1S -0.00473 0.01118 0.03974 0.02670 0.06574 104 2S -0.02470 0.52570 -0.10361 1.20366 0.08376 105 14 H 1S -0.00472 -0.01118 0.03975 -0.02672 0.06574 106 2S -0.02468 -0.52572 -0.10357 -1.20369 0.08367 107 15 C 1S 0.04182 0.03038 -0.00035 -0.00396 -0.01075 108 2S -0.08468 -0.07268 -0.02228 0.00833 0.01298 109 2PX 0.05173 0.00311 0.02248 -0.02247 0.00378 110 2PY -0.12672 -0.03616 -0.00688 0.02654 0.02177 111 2PZ -0.00519 0.08509 -0.00855 0.03443 -0.02701 112 3S -0.53995 -0.21790 0.07298 -0.01542 0.18131 113 3PX 0.08828 -0.10872 -0.04740 0.00919 0.02860 114 3PY -0.20086 -0.38264 0.05318 0.08059 0.06306 115 3PZ -0.03328 0.37447 0.00281 0.06885 -0.00094 116 4XX 0.00132 0.00560 -0.00473 -0.00671 -0.00380 117 4YY 0.00335 0.00683 0.00172 0.00169 0.00111 118 4ZZ 0.00172 -0.00097 0.00022 0.00122 0.00002 119 4XY -0.01154 0.00104 -0.00282 -0.00372 0.00426 120 4XZ 0.00065 -0.00173 0.00252 0.00325 -0.00118 121 4YZ 0.01108 0.00490 0.00438 0.00103 0.00160 122 16 C 1S 0.04180 -0.03038 -0.00035 0.00396 -0.01075 123 2S -0.08466 0.07268 -0.02227 -0.00833 0.01297 124 2PX 0.05172 -0.00312 0.02247 0.02247 0.00379 125 2PY 0.12671 -0.03616 0.00688 0.02654 -0.02176 126 2PZ -0.00523 -0.08509 -0.00856 -0.03442 -0.02703 127 3S -0.53976 0.21788 0.07305 0.01532 0.18138 128 3PX 0.08830 0.10869 -0.04743 -0.00923 0.02865 129 3PY 0.20090 -0.38270 -0.05318 0.08061 -0.06302 130 3PZ -0.03336 -0.37441 0.00280 -0.06885 -0.00101 131 4XX 0.00132 -0.00560 -0.00474 0.00671 -0.00380 132 4YY 0.00334 -0.00683 0.00172 -0.00169 0.00111 133 4ZZ 0.00173 0.00097 0.00022 -0.00122 0.00002 134 4XY 0.01154 0.00104 0.00282 -0.00372 -0.00426 135 4XZ 0.00065 0.00172 0.00252 -0.00325 -0.00118 136 4YZ -0.01108 0.00490 -0.00438 0.00103 -0.00160 137 17 C 1S -0.13282 0.00000 0.00662 0.00000 0.01030 138 2S 0.21011 0.00000 0.02133 0.00001 -0.03314 139 2PX 0.15664 0.00000 0.02959 0.00002 -0.03792 140 2PY -0.00002 -0.00203 -0.00003 0.12162 0.00002 141 2PZ -0.15340 0.00000 -0.33565 0.00000 -0.14379 142 3S 1.81058 -0.00002 -0.42637 0.00004 -0.21198 143 3PX 0.64682 0.00000 -0.08731 0.00002 -0.07292 144 3PY -0.00011 0.15176 -0.00008 0.09320 -0.00003 145 3PZ -0.60670 0.00000 -0.96126 0.00001 -0.34981 146 4XX 0.01715 0.00000 -0.00423 0.00000 -0.00518 147 4YY -0.03106 0.00000 -0.00886 0.00000 -0.00535 148 4ZZ 0.00857 0.00000 0.02076 0.00000 0.00599 149 4XY 0.00000 0.00317 0.00000 -0.01283 0.00000 150 4XZ 0.02412 0.00000 0.00910 0.00000 0.00451 151 4YZ 0.00000 -0.00102 0.00000 0.00585 0.00000 152 18 H 1S -0.03839 -0.01577 -0.00970 0.00108 0.00209 153 2S 0.39859 -0.72288 -0.02386 -0.03196 -0.19440 154 19 H 1S 0.02872 0.00000 0.11751 0.00000 0.04406 155 2S -0.41028 0.00000 1.47484 -0.00007 0.62140 156 20 H 1S -0.03839 0.01577 -0.00970 -0.00108 0.00209 157 2S 0.39871 0.72291 -0.02381 0.03207 -0.19431 158 21 O 1S 0.03749 0.00430 0.01619 0.00883 0.00524 159 2S -0.03953 0.00494 -0.01846 -0.01044 -0.01016 160 2PX 0.15569 0.01291 0.08244 0.02233 0.00939 161 2PY 0.22881 -0.01101 0.09694 0.05038 0.02976 162 2PZ -0.14120 -0.05272 0.06629 0.01948 0.02142 163 3S -0.57337 -0.12540 -0.25939 -0.10850 -0.07791 164 3PX 0.29293 0.01057 0.10247 0.00070 0.00970 165 3PY 0.48974 0.05531 0.16629 0.03396 0.03096 166 3PZ -0.27039 -0.08391 0.09329 -0.00127 0.04679 167 4XX 0.01430 0.00336 0.00695 0.01039 0.00300 168 4YY 0.01411 0.00250 0.01073 0.00269 0.00060 169 4ZZ 0.01610 0.00484 -0.00058 0.00182 -0.00038 170 4XY 0.00568 0.00008 0.00764 0.00085 0.00249 171 4XZ 0.01375 0.00552 0.00622 -0.00775 0.00279 172 4YZ -0.00570 0.00204 -0.00120 -0.00675 0.00218 173 22 O 1S 0.03750 -0.00430 0.01620 -0.00883 0.00523 174 2S -0.03953 -0.00494 -0.01847 0.01044 -0.01015 175 2PX 0.15569 -0.01291 0.08243 -0.02233 0.00937 176 2PY -0.22885 -0.01100 -0.09693 0.05036 -0.02974 177 2PZ -0.14115 0.05272 0.06631 -0.01948 0.02141 178 3S -0.57346 0.12541 -0.25942 0.10848 -0.07785 179 3PX 0.29294 -0.01057 0.10246 -0.00070 0.00971 180 3PY -0.48982 0.05532 -0.16629 0.03393 -0.03094 181 3PZ -0.27030 0.08391 0.09333 0.00126 0.04679 182 4XX 0.01430 -0.00336 0.00695 -0.01038 0.00300 183 4YY 0.01412 -0.00250 0.01073 -0.00269 0.00059 184 4ZZ 0.01611 -0.00485 -0.00058 -0.00182 -0.00038 185 4XY -0.00567 0.00008 -0.00764 0.00085 -0.00249 186 4XZ 0.01375 -0.00552 0.00622 0.00774 0.00280 187 4YZ 0.00570 0.00204 0.00120 -0.00675 -0.00218 188 23 H 1S 0.05440 0.00000 -0.02911 0.00000 -0.01528 189 2S -0.30237 0.00001 -0.22111 0.00002 -0.13109 61 62 63 64 65 V V V V V Eigenvalues -- 0.24913 0.30440 0.31361 0.32662 0.37011 1 1 C 1S -0.00770 0.04918 -0.06115 0.00223 -0.00127 2 2S 0.01976 -0.05119 0.03525 0.00794 0.02211 3 2PX -0.06479 0.02936 -0.10790 -0.06937 -0.02057 4 2PY -0.01801 0.19977 0.04489 0.03371 0.03085 5 2PZ 0.15614 0.04038 0.10440 -0.05969 0.00494 6 3S 0.14011 -1.39758 1.97726 0.08303 -0.13827 7 3PX -0.35989 -0.00152 -0.90308 -0.13338 -0.04289 8 3PY -0.17712 1.37847 0.73204 -0.09908 0.22952 9 3PZ 0.57665 0.29820 0.79008 0.00012 -0.03213 10 4XX 0.00610 -0.00237 -0.01764 -0.01092 -0.00253 11 4YY -0.00104 0.02470 0.00741 0.01042 0.00337 12 4ZZ -0.00482 -0.01758 -0.00116 0.00624 0.00019 13 4XY -0.00240 -0.00353 0.02269 -0.00381 0.00020 14 4XZ -0.00234 0.01439 0.01145 -0.00795 -0.00113 15 4YZ 0.00641 -0.00072 -0.02428 -0.00019 0.00158 16 2 C 1S 0.00770 -0.04919 -0.06115 -0.00225 0.00127 17 2S -0.01975 0.05121 0.03525 -0.00793 -0.02214 18 2PX 0.06480 -0.02936 -0.10795 0.06934 0.02059 19 2PY -0.01807 0.19977 -0.04491 0.03372 0.03084 20 2PZ -0.15617 -0.04039 0.10440 0.05970 -0.00494 21 3S -0.13991 1.39774 1.97728 -0.08253 0.13843 22 3PX 0.35993 0.00152 -0.90339 0.13315 0.04286 23 3PY -0.17736 1.37837 -0.73196 -0.09928 0.22946 24 3PZ -0.57674 -0.29831 0.79027 0.00011 0.03211 25 4XX -0.00610 0.00237 -0.01765 0.01091 0.00253 26 4YY 0.00104 -0.02470 0.00743 -0.01042 -0.00338 27 4ZZ 0.00483 0.01758 -0.00117 -0.00624 -0.00019 28 4XY -0.00241 -0.00353 -0.02268 -0.00382 0.00020 29 4XZ 0.00234 -0.01439 0.01145 0.00795 0.00113 30 4YZ 0.00641 -0.00071 0.02428 -0.00019 0.00158 31 3 C 1S -0.00502 -0.05457 0.04994 0.01185 0.00112 32 2S -0.01910 0.06380 -0.05070 -0.01459 0.03164 33 2PX 0.03124 0.03931 -0.16616 -0.08604 -0.01369 34 2PY -0.04679 0.04805 -0.13031 0.02963 0.00220 35 2PZ 0.03011 0.15528 0.17507 -0.02973 -0.00023 36 3S 0.41597 1.37429 -1.44226 -0.20286 -0.12340 37 3PX 0.26620 0.06244 -1.06991 0.07193 0.13149 38 3PY -0.13589 0.13859 -0.85982 0.07375 -0.14663 39 3PZ -0.13958 0.67797 1.01354 -0.10950 -0.14432 40 4XX -0.00287 -0.00928 0.01015 -0.00493 -0.00618 41 4YY 0.00719 0.02212 -0.00263 0.00404 0.00162 42 4ZZ -0.00576 -0.01851 -0.00222 0.00471 0.00847 43 4XY -0.01179 0.01093 0.01299 -0.00593 0.00777 44 4XZ 0.00619 0.01088 -0.00237 0.00062 0.00587 45 4YZ 0.01997 -0.01501 -0.01318 -0.00465 0.00688 46 4 C 1S -0.04247 0.02516 0.01175 -0.00099 -0.00753 47 2S 0.04861 -0.02437 -0.00765 0.00884 -0.00491 48 2PX 0.03233 -0.14620 -0.02912 -0.00390 -0.01000 49 2PY 0.32591 0.14216 0.07101 -0.06985 0.01891 50 2PZ -0.12556 0.20178 0.02884 -0.00692 -0.05849 51 3S 0.69561 -0.42734 -0.49252 0.01378 0.20464 52 3PX 0.14514 -0.58962 0.15262 -0.00210 -0.00976 53 3PY 1.37303 0.47722 0.29469 -0.28796 0.14407 54 3PZ -0.45339 0.90100 0.04822 -0.03201 -0.24747 55 4XX 0.01494 0.00164 -0.00572 -0.00479 -0.00054 56 4YY -0.02628 -0.00810 0.01240 0.00497 -0.00126 57 4ZZ 0.00596 0.01033 -0.00591 0.00218 -0.00274 58 4XY -0.00264 0.00240 0.00663 -0.00051 0.00135 59 4XZ -0.00094 -0.01343 0.00627 0.00209 -0.01221 60 4YZ 0.00509 -0.00512 0.02347 -0.00169 0.00199 61 5 C 1S 0.04250 -0.02516 0.01175 0.00100 0.00753 62 2S -0.04863 0.02438 -0.00764 -0.00884 0.00491 63 2PX -0.03231 0.14622 -0.02916 0.00390 0.00997 64 2PY 0.32589 0.14211 -0.07101 -0.06987 0.01892 65 2PZ 0.12553 -0.20180 0.02885 0.00695 0.05848 66 3S -0.69614 0.42731 -0.49255 -0.01385 -0.20478 67 3PX -0.14512 0.58971 0.15243 0.00212 0.00972 68 3PY 1.37295 0.47702 -0.29471 -0.28801 0.14405 69 3PZ 0.45345 -0.90109 0.04830 0.03206 0.24752 70 4XX -0.01494 -0.00164 -0.00572 0.00479 0.00054 71 4YY 0.02628 0.00810 0.01239 -0.00497 0.00126 72 4ZZ -0.00595 -0.01033 -0.00591 -0.00218 0.00275 73 4XY -0.00264 0.00240 -0.00663 -0.00051 0.00136 74 4XZ 0.00093 0.01344 0.00627 -0.00208 0.01220 75 4YZ 0.00508 -0.00512 -0.02348 -0.00169 0.00198 76 6 C 1S 0.00500 0.05457 0.04993 -0.01184 -0.00112 77 2S 0.01911 -0.06381 -0.05071 0.01457 -0.03164 78 2PX -0.03125 -0.03930 -0.16616 0.08600 0.01369 79 2PY -0.04684 0.04805 0.13034 0.02966 0.00219 80 2PZ -0.03003 -0.15527 0.17503 0.02975 0.00028 81 3S -0.41569 -1.37451 -1.44200 0.20249 0.12339 82 3PX -0.26630 -0.06247 -1.06967 -0.07221 -0.13156 83 3PY -0.13609 0.13863 0.86000 0.07400 -0.14659 84 3PZ 0.13997 -0.67789 1.01337 0.10973 0.14449 85 4XX 0.00287 0.00929 0.01014 0.00493 0.00618 86 4YY -0.00718 -0.02213 -0.00262 -0.00404 -0.00163 87 4ZZ 0.00575 0.01851 -0.00223 -0.00471 -0.00847 88 4XY -0.01179 0.01092 -0.01299 -0.00593 0.00777 89 4XZ -0.00619 -0.01088 -0.00236 -0.00062 -0.00587 90 4YZ 0.01997 -0.01500 0.01318 -0.00465 0.00688 91 7 H 1S 0.00071 -0.06445 0.08430 0.04225 0.00084 92 2S 0.70155 -0.13194 0.19508 0.06229 -0.05954 93 8 H 1S -0.00069 0.06446 0.08430 -0.04223 -0.00085 94 2S -0.70178 0.13200 0.19514 -0.06223 0.05952 95 9 H 1S 0.04857 0.09266 -0.02682 0.01841 -0.00914 96 2S -0.14683 -0.07475 -0.43587 0.18353 -0.11054 97 10 H 1S 0.05918 0.00901 -0.03394 -0.01517 0.03028 98 2S 0.65893 -0.47092 0.15178 -0.11622 0.11300 99 11 H 1S -0.05919 -0.00900 -0.03393 0.01516 -0.03028 100 2S -0.65878 0.47092 0.15166 0.11623 -0.11302 101 12 H 1S -0.04856 -0.09266 -0.02680 -0.01842 0.00911 102 2S 0.14702 0.07468 -0.43585 -0.18362 0.11053 103 13 H 1S -0.03647 0.01799 -0.04194 0.00550 0.02143 104 2S -0.53295 -0.09854 0.07688 0.09641 -0.19823 105 14 H 1S 0.03644 -0.01800 -0.04193 -0.00550 -0.02145 106 2S 0.53295 0.09860 0.07678 -0.09642 0.19827 107 15 C 1S 0.00707 -0.00781 -0.00108 0.02271 -0.11315 108 2S 0.00512 0.00678 -0.00359 0.00750 0.12508 109 2PX -0.02771 -0.03862 0.00299 -0.12826 -0.15939 110 2PY 0.04312 0.00906 -0.00521 0.24085 -0.14950 111 2PZ -0.00631 -0.05659 0.01929 0.08478 0.22713 112 3S -0.28467 0.08992 -0.02074 -1.25383 2.60179 113 3PX -0.05050 -0.02116 0.03805 -0.70824 -1.07729 114 3PY 0.29414 0.17731 -0.02093 1.79267 -1.76998 115 3PZ -0.02156 -0.08852 -0.02236 0.29506 0.98298 116 4XX -0.00157 0.00080 -0.00318 -0.00393 0.00537 117 4YY 0.00599 -0.00272 0.00030 0.02511 -0.02342 118 4ZZ -0.00244 -0.00104 0.00005 -0.00402 0.01366 119 4XY -0.00176 0.00143 0.00387 -0.00482 0.00227 120 4XZ 0.00086 0.00204 -0.00058 0.01351 0.01115 121 4YZ 0.00089 -0.00266 0.00371 -0.00093 0.00424 122 16 C 1S -0.00707 0.00781 -0.00108 -0.02271 0.11315 123 2S -0.00511 -0.00678 -0.00358 -0.00753 -0.12508 124 2PX 0.02771 0.03865 0.00296 0.12827 0.15938 125 2PY 0.04312 0.00905 0.00516 0.24083 -0.14952 126 2PZ 0.00632 0.05660 0.01930 -0.08482 -0.22708 127 3S 0.28467 -0.08990 -0.02091 1.25395 -2.60176 128 3PX 0.05049 0.02117 0.03790 0.70817 1.07731 129 3PY 0.29414 0.17733 0.02060 1.79258 -1.77019 130 3PZ 0.02152 0.08849 -0.02233 -0.29537 -0.98259 131 4XX 0.00157 -0.00080 -0.00318 0.00393 -0.00537 132 4YY -0.00599 0.00271 0.00030 -0.02512 0.02343 133 4ZZ 0.00244 0.00105 0.00006 0.00402 -0.01367 134 4XY -0.00176 0.00144 -0.00387 -0.00482 0.00227 135 4XZ -0.00086 -0.00204 -0.00058 -0.01351 -0.01115 136 4YZ 0.00090 -0.00266 -0.00372 -0.00092 0.00423 137 17 C 1S 0.00000 0.00000 0.00678 0.00000 0.00000 138 2S 0.00001 0.00000 -0.02251 -0.00001 0.00000 139 2PX 0.00000 0.00000 0.00885 -0.00001 0.00001 140 2PY 0.09116 -0.07177 0.00002 -0.03518 -0.31617 141 2PZ 0.00002 0.00000 0.02878 0.00001 0.00004 142 3S 0.00004 -0.00002 -0.05176 -0.00002 0.00001 143 3PX 0.00001 -0.00001 -0.03582 -0.00004 -0.00001 144 3PY -0.07857 -0.09382 0.00012 -0.95904 0.10117 145 3PZ 0.00009 0.00000 0.05969 0.00007 0.00000 146 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00334 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00190 0.00000 0.00000 149 4XY -0.00724 0.00631 0.00000 0.00645 0.01098 150 4XZ 0.00000 0.00000 -0.00288 0.00000 0.00000 151 4YZ 0.00156 -0.00332 0.00000 -0.00986 -0.01508 152 18 H 1S 0.00772 0.01326 -0.01278 0.02447 0.06634 153 2S 0.09417 0.28200 0.02664 0.34155 -0.96134 154 19 H 1S -0.00001 0.00000 0.00720 0.00000 0.00000 155 2S -0.00014 0.00003 -0.06135 0.00002 -0.00002 156 20 H 1S -0.00772 -0.01326 -0.01278 -0.02448 -0.06638 157 2S -0.09413 -0.28199 0.02674 -0.34157 0.96149 158 21 O 1S 0.00212 0.00068 -0.00131 0.01841 0.04211 159 2S -0.00233 -0.01331 -0.02279 -0.05337 -0.03818 160 2PX 0.01728 -0.03938 -0.03683 -0.18593 -0.17937 161 2PY 0.00796 -0.02600 -0.03325 -0.08112 0.01778 162 2PZ 0.03255 0.00833 -0.01288 0.15781 0.16676 163 3S -0.00720 0.01932 0.09573 -0.17103 -0.92178 164 3PX -0.01093 -0.04512 -0.00249 -0.44745 -0.39720 165 3PY -0.01791 -0.03116 -0.03090 -0.21298 0.29201 166 3PZ 0.04112 0.04910 -0.00683 0.41038 0.27619 167 4XX 0.00244 -0.00766 -0.00359 -0.00467 0.02429 168 4YY 0.00397 -0.00385 -0.00885 0.00902 -0.00077 169 4ZZ -0.00188 0.00047 -0.01008 -0.00490 0.01834 170 4XY 0.00586 0.00004 0.00149 0.02044 -0.02168 171 4XZ -0.00771 0.00505 0.00142 0.00121 0.01204 172 4YZ -0.00537 0.00456 0.00267 -0.01789 0.01720 173 22 O 1S -0.00212 -0.00068 -0.00131 -0.01841 -0.04211 174 2S 0.00233 0.01331 -0.02281 0.05337 0.03816 175 2PX -0.01729 0.03937 -0.03690 0.18593 0.17937 176 2PY 0.00797 -0.02599 0.03328 -0.08113 0.01774 177 2PZ -0.03255 -0.00833 -0.01285 -0.15779 -0.16674 178 3S 0.00722 -0.01930 0.09573 0.17095 0.92173 179 3PX 0.01091 0.04512 -0.00260 0.44743 0.39719 180 3PY -0.01790 -0.03116 0.03095 -0.21305 0.29191 181 3PZ -0.04113 -0.04909 -0.00673 -0.41030 -0.27621 182 4XX -0.00244 0.00766 -0.00359 0.00467 -0.02429 183 4YY -0.00397 0.00385 -0.00886 -0.00902 0.00078 184 4ZZ 0.00188 -0.00047 -0.01008 0.00491 -0.01834 185 4XY 0.00587 0.00004 -0.00149 0.02044 -0.02169 186 4XZ 0.00771 -0.00505 0.00142 -0.00121 -0.01204 187 4YZ -0.00536 0.00456 -0.00267 -0.01789 0.01719 188 23 H 1S 0.00000 0.00000 -0.01419 0.00000 -0.00001 189 2S 0.00002 0.00000 0.04276 -0.00002 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.43215 0.47398 0.47794 0.49140 0.50827 1 1 C 1S 0.09297 -0.00199 0.03356 0.00378 0.00423 2 2S -0.03027 -0.05789 -0.01628 -0.06458 0.33218 3 2PX 0.04082 0.09834 0.16364 0.12699 -0.08402 4 2PY 0.15075 0.04968 -0.22078 -0.24795 -0.03552 5 2PZ -0.11611 0.12613 -0.11094 -0.13645 0.06455 6 3S -3.56246 0.18988 -1.45027 0.00056 -0.36872 7 3PX 1.02316 -0.08270 1.81167 -0.14152 0.06510 8 3PY 2.25570 0.03258 -1.70976 0.36899 0.01862 9 3PZ -1.26298 -0.11866 -1.45081 0.15600 -0.07966 10 4XX -0.00255 0.00698 0.01395 -0.01028 0.00995 11 4YY 0.00685 -0.00881 -0.02035 0.02343 0.04656 12 4ZZ -0.00742 -0.00205 -0.00210 -0.01746 0.01515 13 4XY 0.00892 0.00697 0.00315 0.01909 -0.00379 14 4XZ 0.00498 0.00168 -0.00251 0.01941 -0.03193 15 4YZ -0.00824 -0.00592 -0.00460 -0.01976 0.00084 16 2 C 1S -0.09297 -0.00202 -0.03356 0.00378 0.00423 17 2S 0.03024 -0.05786 0.01634 -0.06458 0.33218 18 2PX -0.04082 0.09820 -0.16374 0.12700 -0.08401 19 2PY 0.15074 -0.04982 -0.22075 0.24789 0.03555 20 2PZ 0.11607 0.12622 0.11089 -0.13649 0.06454 21 3S 3.56248 0.19123 1.44980 0.00063 -0.36882 22 3PX -1.02299 -0.08404 -1.81169 -0.14168 0.06521 23 3PY 2.25602 -0.03352 -1.70915 -0.36910 -0.01849 24 3PZ 1.26261 -0.11750 1.45099 0.15611 -0.07974 25 4XX 0.00255 0.00697 -0.01396 -0.01029 0.00995 26 4YY -0.00687 -0.00878 0.02035 0.02344 0.04655 27 4ZZ 0.00742 -0.00205 0.00211 -0.01746 0.01515 28 4XY 0.00892 -0.00696 0.00317 -0.01908 0.00379 29 4XZ -0.00498 0.00168 0.00250 0.01941 -0.03193 30 4YZ -0.00824 0.00591 -0.00461 0.01975 -0.00085 31 3 C 1S 0.08007 0.00724 0.04115 0.00014 0.00066 32 2S -0.05678 -0.09487 0.01179 -0.02341 0.13259 33 2PX 0.11019 0.04991 -0.05356 -0.24888 0.09749 34 2PY -0.12927 -0.06157 -0.05965 0.00818 0.00606 35 2PZ -0.14483 -0.02284 0.19039 0.19369 -0.07400 36 3S -2.35150 0.00742 -2.13690 -0.14999 0.00464 37 3PX -0.28477 -0.04010 -1.64540 0.47744 -0.05977 38 3PY -1.87574 0.04063 -0.91868 0.00703 0.10285 39 3PZ -0.57136 0.19535 1.79555 -0.34720 0.17747 40 4XX 0.00040 -0.00233 0.02196 -0.01142 0.00872 41 4YY 0.00201 0.01230 -0.00825 0.00915 0.00641 42 4ZZ -0.00842 -0.02264 -0.01412 0.01044 0.00569 43 4XY 0.01700 -0.01243 0.00694 -0.02814 0.01023 44 4XZ 0.01029 0.00883 -0.01370 0.01362 -0.02767 45 4YZ -0.00523 -0.01338 -0.01281 0.02801 -0.00006 46 4 C 1S -0.05781 -0.00521 -0.00860 -0.00042 -0.00110 47 2S -0.02158 -0.06902 0.00008 -0.06014 -0.00086 48 2PX -0.01445 0.16218 -0.01033 0.07811 0.21364 49 2PY -0.02799 -0.05301 0.18916 -0.29529 -0.02107 50 2PZ -0.08587 0.16462 0.15357 -0.04031 0.00816 51 3S 1.82647 0.05283 0.03556 0.21151 -0.08718 52 3PX 0.50862 -0.23965 0.06466 -0.13932 -0.28005 53 3PY 0.40592 0.05099 1.14330 0.30673 0.05904 54 3PZ -1.62438 -0.14292 0.40058 0.03676 0.01671 55 4XX 0.01907 -0.00219 -0.00424 0.01280 -0.00775 56 4YY 0.00215 -0.01655 -0.00721 -0.06119 -0.00619 57 4ZZ -0.02746 -0.00827 0.01038 0.03539 0.00308 58 4XY 0.00208 -0.02137 0.00249 -0.01228 -0.02778 59 4XZ 0.01027 0.02769 0.02007 -0.00815 0.04331 60 4YZ 0.00175 -0.01508 0.00795 0.01224 -0.00194 61 5 C 1S 0.05781 -0.00520 0.00860 -0.00042 -0.00110 62 2S 0.02158 -0.06904 -0.00004 -0.06014 -0.00085 63 2PX 0.01439 0.16217 0.01021 0.07812 0.21362 64 2PY -0.02796 0.05317 0.18913 0.29532 0.02107 65 2PZ 0.08585 0.16453 -0.15369 -0.04039 0.00816 66 3S -1.82653 0.05269 -0.03548 0.21157 -0.08717 67 3PX -0.50870 -0.23977 -0.06435 -0.13930 -0.28006 68 3PY 0.40618 -0.05019 1.14331 -0.30661 -0.05914 69 3PZ 1.62438 -0.14303 -0.40070 0.03674 0.01678 70 4XX -0.01907 -0.00220 0.00425 0.01281 -0.00775 71 4YY -0.00216 -0.01654 0.00721 -0.06119 -0.00619 72 4ZZ 0.02746 -0.00828 -0.01038 0.03539 0.00309 73 4XY 0.00208 0.02137 0.00246 0.01227 0.02779 74 4XZ -0.01028 0.02767 -0.02008 -0.00815 0.04330 75 4YZ 0.00175 0.01509 0.00794 -0.01222 0.00194 76 6 C 1S -0.08007 0.00720 -0.04116 0.00014 0.00067 77 2S 0.05680 -0.09486 -0.01170 -0.02344 0.13263 78 2PX -0.11022 0.04993 0.05357 -0.24888 0.09748 79 2PY -0.12928 0.06149 -0.05975 -0.00813 -0.00610 80 2PZ 0.14487 -0.02291 -0.19038 0.19367 -0.07396 81 3S 2.35151 0.00910 2.13711 -0.14987 0.00449 82 3PX 0.28451 -0.03889 1.64537 0.47754 -0.05991 83 3PY -1.87573 -0.04142 -0.91920 -0.00716 -0.10272 84 3PZ 0.57167 0.19414 -1.79573 -0.34741 0.17762 85 4XX -0.00039 -0.00234 -0.02196 -0.01141 0.00872 86 4YY -0.00201 0.01230 0.00824 0.00914 0.00641 87 4ZZ 0.00843 -0.02263 0.01413 0.01045 0.00570 88 4XY 0.01699 0.01243 0.00693 0.02814 -0.01023 89 4XZ -0.01030 0.00884 0.01369 0.01362 -0.02766 90 4YZ -0.00523 0.01337 -0.01282 -0.02801 0.00007 91 7 H 1S 0.04079 0.00363 0.03606 0.01157 0.07751 92 2S -1.03641 -0.07855 -0.42432 -0.04198 0.04277 93 8 H 1S -0.04079 0.00361 -0.03608 0.01158 0.07751 94 2S 1.03640 -0.07813 0.42438 -0.04197 0.04276 95 9 H 1S 0.08371 0.07551 -0.03347 0.01001 0.02071 96 2S -0.74065 0.00031 -0.21708 0.02519 0.07762 97 10 H 1S 0.05304 -0.08409 -0.07738 0.02335 -0.14641 98 2S 0.17295 -0.08895 0.11372 -0.07996 -0.02149 99 11 H 1S -0.05304 -0.08405 0.07747 0.02336 -0.14641 100 2S -0.17300 -0.08908 -0.11369 -0.07996 -0.02153 101 12 H 1S -0.08373 0.07550 0.03344 0.01001 0.02072 102 2S 0.74075 0.00056 0.21712 0.02520 0.07761 103 13 H 1S -0.05925 0.13993 -0.06622 0.02997 0.16998 104 2S -0.28282 -0.06704 0.03735 -0.04891 -0.06071 105 14 H 1S 0.05923 0.14000 0.06613 0.02998 0.17000 106 2S 0.28283 -0.06705 -0.03732 -0.04892 -0.06072 107 15 C 1S 0.00852 -0.00397 -0.00859 -0.00100 0.02782 108 2S -0.00019 -0.21678 0.06372 0.08102 0.01561 109 2PX 0.01227 -0.05389 -0.10258 -0.19434 0.16407 110 2PY 0.01546 0.31620 0.06947 0.02006 -0.20552 111 2PZ 0.02131 0.10330 0.11319 -0.10980 -0.29651 112 3S -0.24253 0.06159 -0.06720 -0.02908 -0.07287 113 3PX -0.06026 0.04795 -0.10801 0.22589 -0.16267 114 3PY 0.09762 -0.42476 0.15100 0.02415 0.19086 115 3PZ -0.03029 -0.22558 0.09977 0.13213 0.32435 116 4XX -0.00107 0.00758 0.00261 0.00456 -0.00943 117 4YY 0.00314 -0.07465 0.00908 0.00701 0.01804 118 4ZZ -0.00220 0.02591 -0.00883 0.00180 0.03211 119 4XY -0.00292 -0.00274 -0.00245 0.01432 -0.02749 120 4XZ 0.00122 0.02769 0.00469 -0.00537 -0.02621 121 4YZ 0.00143 0.00264 -0.00129 -0.02036 -0.00774 122 16 C 1S -0.00852 -0.00396 0.00860 -0.00100 0.02782 123 2S 0.00025 -0.21682 -0.06358 0.08099 0.01557 124 2PX -0.01230 -0.05379 0.10268 -0.19432 0.16413 125 2PY 0.01552 -0.31618 0.06967 -0.02003 0.20549 126 2PZ -0.02132 0.10322 -0.11328 -0.10979 -0.29657 127 3S 0.24253 0.06168 0.06714 -0.02899 -0.07282 128 3PX 0.06033 0.04795 0.10792 0.22588 -0.16274 129 3PY 0.09753 0.42488 0.15072 -0.02413 -0.19090 130 3PZ 0.03028 -0.22566 -0.09965 0.13219 0.32445 131 4XX 0.00107 0.00758 -0.00262 0.00456 -0.00943 132 4YY -0.00313 -0.07465 -0.00902 0.00701 0.01804 133 4ZZ 0.00219 0.02592 0.00882 0.00179 0.03210 134 4XY -0.00293 0.00274 -0.00244 -0.01433 0.02749 135 4XZ -0.00122 0.02768 -0.00471 -0.00537 -0.02622 136 4YZ 0.00143 -0.00262 -0.00129 0.02036 0.00774 137 17 C 1S 0.00000 0.01003 0.00000 -0.00755 0.01606 138 2S 0.00001 -0.36572 0.00013 0.00662 -0.09755 139 2PX 0.00001 -0.37710 0.00014 -0.13889 -0.28993 140 2PY 0.10849 0.00002 -0.00502 -0.00002 -0.00008 141 2PZ -0.00002 0.31847 -0.00012 -0.05659 -0.03661 142 3S -0.00004 0.91962 -0.00033 0.07164 0.12156 143 3PX -0.00001 0.79879 -0.00031 0.39800 0.43533 144 3PY -0.12651 -0.00008 -0.10548 0.00002 0.00016 145 3PZ 0.00003 -0.70948 0.00028 0.12370 0.34554 146 4XX 0.00000 -0.01088 0.00000 0.02613 0.03731 147 4YY 0.00000 0.03630 -0.00001 -0.00517 -0.00496 148 4ZZ 0.00000 -0.01433 0.00001 -0.02865 -0.01857 149 4XY -0.00485 0.00000 -0.00374 0.00000 0.00000 150 4XZ 0.00000 0.01529 -0.00001 0.01366 -0.00820 151 4YZ 0.00822 0.00000 0.00878 0.00000 0.00000 152 18 H 1S -0.00192 -0.07804 0.02200 0.08502 0.19780 153 2S -0.07239 -0.02447 -0.02998 -0.08752 0.04200 154 19 H 1S 0.00000 0.03696 -0.00001 -0.07931 -0.08970 155 2S 0.00000 0.00395 0.00000 -0.07714 -0.24447 156 20 H 1S 0.00192 -0.07810 -0.02194 0.08503 0.19781 157 2S 0.07234 -0.02439 0.03001 -0.08757 0.04202 158 21 O 1S -0.00186 0.01080 0.00849 0.00173 -0.01452 159 2S 0.02441 0.05189 0.01338 0.03074 0.13458 160 2PX 0.04321 -0.06612 -0.01174 -0.02348 -0.00456 161 2PY 0.02801 -0.08564 0.04254 0.07259 -0.11350 162 2PZ 0.01784 0.04841 0.07971 -0.00526 -0.13831 163 3S 0.02144 -0.49434 -0.13222 -0.07036 -0.26338 164 3PX -0.00349 0.04421 -0.11391 -0.07303 -0.06753 165 3PY -0.01739 0.33910 -0.01462 -0.01393 0.01175 166 3PZ 0.00914 -0.00447 0.06745 -0.07328 -0.03819 167 4XX 0.00513 0.05356 0.01303 0.00813 0.01012 168 4YY 0.01150 -0.05522 0.01117 0.01386 0.02059 169 4ZZ 0.00652 0.04801 0.01699 0.02074 0.02275 170 4XY 0.00423 -0.02186 -0.00796 -0.01260 0.00406 171 4XZ -0.00977 0.01923 -0.01774 -0.01575 0.03914 172 4YZ -0.00900 0.02333 -0.00248 0.00083 -0.00756 173 22 O 1S 0.00186 0.01080 -0.00849 0.00173 -0.01452 174 2S -0.02441 0.05189 -0.01343 0.03075 0.13457 175 2PX -0.04322 -0.06611 0.01179 -0.02347 -0.00454 176 2PY 0.02800 0.08568 0.04249 -0.07259 0.11345 177 2PZ -0.01784 0.04833 -0.07976 -0.00525 -0.13835 178 3S -0.02137 -0.49429 0.13258 -0.07039 -0.26334 179 3PX 0.00348 0.04427 0.11389 -0.07305 -0.06758 180 3PY -0.01735 -0.33912 -0.01440 0.01392 -0.01173 181 3PZ -0.00915 -0.00444 -0.06744 -0.07327 -0.03815 182 4XX -0.00513 0.05355 -0.01307 0.00813 0.01012 183 4YY -0.01150 -0.05523 -0.01114 0.01386 0.02060 184 4ZZ -0.00653 0.04801 -0.01703 0.02074 0.02274 185 4XY 0.00423 0.02185 -0.00798 0.01259 -0.00407 186 4XZ 0.00977 0.01924 0.01773 -0.01576 0.03914 187 4YZ -0.00900 -0.02331 -0.00247 -0.00083 0.00757 188 23 H 1S 0.00000 0.05643 -0.00003 0.11214 0.14993 189 2S 0.00001 0.05054 -0.00002 0.09430 0.07491 71 72 73 74 75 V V V V V Eigenvalues -- 0.52316 0.54651 0.54787 0.54867 0.56890 1 1 C 1S -0.00607 0.00093 0.00968 -0.00166 -0.04594 2 2S -0.18013 -0.02047 0.09812 0.18968 -0.09133 3 2PX -0.01257 -0.01988 -0.01683 0.19936 -0.01975 4 2PY 0.18854 -0.05048 0.00091 -0.09630 -0.23855 5 2PZ 0.04503 -0.03835 -0.16421 0.26895 -0.07350 6 3S 0.37960 -0.05813 -0.15578 -0.27822 0.97557 7 3PX -0.09671 0.01642 0.00197 -0.05818 -0.66278 8 3PY -0.22965 0.14554 0.03846 0.19668 0.32699 9 3PZ -0.04093 -0.00564 0.14399 -0.27197 0.61395 10 4XX 0.01531 0.00511 -0.00695 0.00161 0.01363 11 4YY -0.04920 -0.01485 0.01374 0.04492 -0.06037 12 4ZZ 0.00327 0.00258 0.02883 -0.01520 -0.00266 13 4XY 0.00935 0.00424 0.03004 -0.01844 0.00515 14 4XZ 0.00373 0.00453 -0.04120 0.00976 0.03636 15 4YZ -0.00031 -0.00407 -0.03194 -0.00164 -0.00600 16 2 C 1S -0.00607 -0.00089 0.00970 -0.00167 0.04595 17 2S -0.18012 0.02067 0.09807 0.18969 0.09125 18 2PX -0.01260 0.01960 -0.01691 0.19936 0.01984 19 2PY -0.18852 -0.05058 -0.00078 0.09629 -0.23834 20 2PZ 0.04505 0.03741 -0.16436 0.26896 0.07349 21 3S 0.37957 0.05775 -0.15625 -0.27797 -0.97553 22 3PX -0.09667 -0.01629 0.00234 -0.05829 0.66276 23 3PY 0.22969 0.14556 -0.03869 -0.19658 0.32661 24 3PZ -0.04100 0.00648 0.14377 -0.27180 -0.61398 25 4XX 0.01531 -0.00514 -0.00693 0.00161 -0.01363 26 4YY -0.04920 0.01486 0.01371 0.04493 0.06039 27 4ZZ 0.00327 -0.00246 0.02883 -0.01520 0.00264 28 4XY -0.00936 0.00410 -0.03005 0.01845 0.00517 29 4XZ 0.00374 -0.00471 -0.04118 0.00976 -0.03635 30 4YZ 0.00032 -0.00394 0.03196 0.00162 -0.00604 31 3 C 1S 0.00900 0.00575 -0.00058 0.00297 -0.01427 32 2S -0.00225 -0.04238 -0.05158 -0.00439 0.08393 33 2PX -0.10651 0.08813 0.06937 0.10131 0.31266 34 2PY 0.03800 -0.07539 -0.15474 -0.08821 -0.03796 35 2PZ -0.12381 -0.08038 -0.04253 0.04521 -0.10982 36 3S -0.34150 0.12760 0.16862 0.27551 1.12964 37 3PX 0.14064 -0.16538 -0.18581 -0.04796 -0.09998 38 3PY -0.32858 0.13159 0.27549 0.41015 0.75576 39 3PZ 0.35703 -0.01499 0.02015 -0.03812 -0.21589 40 4XX 0.01346 -0.00392 -0.02919 0.00073 -0.00195 41 4YY 0.01940 0.00496 0.05565 -0.00810 0.01820 42 4ZZ -0.02597 -0.00248 -0.03654 0.01747 0.00643 43 4XY 0.00179 -0.00196 0.00003 -0.01283 0.00476 44 4XZ 0.01479 -0.00891 0.00261 -0.02606 -0.04068 45 4YZ -0.03559 0.01208 0.01254 0.01921 0.02385 46 4 C 1S 0.00315 -0.00388 0.00069 0.00094 -0.00265 47 2S -0.11639 0.04249 -0.06153 0.10018 0.11667 48 2PX -0.01450 0.10487 -0.06329 0.23233 0.04363 49 2PY 0.07452 0.07344 -0.19286 0.06887 -0.05776 50 2PZ 0.27262 -0.11163 0.09723 -0.27158 -0.16939 51 3S 0.15263 -0.28450 -0.17652 -0.21670 -0.56054 52 3PX -0.00034 0.04688 0.11631 -0.26156 -0.31117 53 3PY -0.04473 -0.15891 0.25132 -0.12126 -0.31061 54 3PZ -0.32945 0.08348 -0.05802 0.35154 0.42699 55 4XX 0.00287 0.01002 0.02629 -0.03058 -0.00336 56 4YY -0.00473 -0.00945 -0.04665 0.02891 0.00367 57 4ZZ -0.01541 -0.00900 -0.00708 0.01715 -0.00006 58 4XY -0.00623 0.00241 0.02237 -0.01539 -0.00002 59 4XZ 0.02145 0.00647 -0.00201 0.01428 0.01263 60 4YZ -0.00578 -0.00425 -0.03322 -0.01467 -0.00833 61 5 C 1S 0.00315 0.00388 0.00067 0.00095 0.00266 62 2S -0.11638 -0.04281 -0.06141 0.10013 -0.11673 63 2PX -0.01454 -0.10538 -0.06286 0.23227 -0.04363 64 2PY -0.07447 0.07429 0.19255 -0.06883 -0.05797 65 2PZ 0.27260 0.11221 0.09683 -0.27145 0.16957 66 3S 0.15259 0.28397 -0.17756 -0.21647 0.56085 67 3PX -0.00029 -0.04610 0.11650 -0.26169 0.31114 68 3PY 0.04468 -0.15997 -0.25086 0.12121 -0.31034 69 3PZ -0.32940 -0.08394 -0.05765 0.35152 -0.42713 70 4XX 0.00287 -0.00988 0.02632 -0.03059 0.00335 71 4YY -0.00473 0.00924 -0.04668 0.02893 -0.00364 72 4ZZ -0.01541 0.00896 -0.00713 0.01716 0.00006 73 4XY 0.00624 0.00230 -0.02238 0.01540 0.00000 74 4XZ 0.02145 -0.00650 -0.00197 0.01426 -0.01263 75 4YZ 0.00578 -0.00412 0.03324 0.01467 -0.00835 76 6 C 1S 0.00900 -0.00575 -0.00055 0.00295 0.01424 77 2S -0.00229 0.04212 -0.05175 -0.00429 -0.08397 78 2PX -0.10651 -0.08798 0.06962 0.10128 -0.31267 79 2PY -0.03800 -0.07478 0.15502 0.08813 -0.03802 80 2PZ -0.12380 0.08014 -0.04279 0.04534 0.10986 81 3S -0.34143 -0.12705 0.16870 0.27551 -1.12964 82 3PX 0.14059 0.16465 -0.18654 -0.04780 0.10025 83 3PY 0.32860 0.13074 -0.27582 -0.41015 0.75591 84 3PZ 0.35697 0.01504 0.02038 -0.03812 0.21558 85 4XX 0.01346 0.00379 -0.02920 0.00074 0.00198 86 4YY 0.01940 -0.00472 0.05566 -0.00811 -0.01824 87 4ZZ -0.02598 0.00231 -0.03654 0.01748 -0.00645 88 4XY -0.00179 -0.00196 -0.00002 0.01282 0.00479 89 4XZ 0.01480 0.00894 0.00259 -0.02606 0.04073 90 4YZ 0.03557 0.01205 -0.01260 -0.01920 0.02387 91 7 H 1S -0.01089 -0.01915 0.26200 -0.05829 -0.16829 92 2S -0.04799 -0.06591 -0.11972 0.01459 0.20189 93 8 H 1S -0.01089 0.02027 0.26198 -0.05828 0.16820 94 2S -0.04800 0.06540 -0.12002 0.01471 -0.20185 95 9 H 1S 0.04051 0.05801 0.26296 -0.01880 0.11256 96 2S -0.13431 0.00593 -0.08619 0.20406 0.24334 97 10 H 1S -0.00179 0.01487 0.15689 -0.13305 -0.08360 98 2S -0.01797 0.15944 0.00903 0.10852 -0.22175 99 11 H 1S -0.00180 -0.01409 0.15694 -0.13306 0.08353 100 2S -0.01798 -0.15950 0.00974 0.10835 0.22176 101 12 H 1S 0.04050 -0.05690 0.26316 -0.01885 -0.11283 102 2S -0.13429 -0.00643 -0.08621 0.20411 -0.24330 103 13 H 1S 0.06252 -0.00683 0.06227 0.05770 -0.06039 104 2S -0.05186 0.04574 -0.01804 -0.02796 -0.01686 105 14 H 1S 0.06252 0.00699 0.06225 0.05773 0.06036 106 2S -0.05187 -0.04581 -0.01784 -0.02801 0.01687 107 15 C 1S -0.00947 0.04599 -0.00679 -0.02128 -0.01973 108 2S 0.01715 -0.04511 -0.16587 0.00769 0.08448 109 2PX -0.33527 -0.14607 0.29044 -0.00240 -0.43696 110 2PY 0.06271 0.18029 0.13216 0.18586 0.07058 111 2PZ -0.13060 -0.03247 0.02863 0.07919 0.05742 112 3S -0.14357 -1.08421 0.00950 -0.14000 0.12521 113 3PX 0.40235 0.68213 -0.54267 -0.13950 0.89873 114 3PY -0.19287 0.72389 -0.38351 -0.35370 -0.13450 115 3PZ 0.17601 -0.27173 0.15272 -0.03195 -0.07785 116 4XX -0.02496 -0.00940 -0.00439 0.00148 -0.01655 117 4YY 0.00107 0.02162 -0.03095 -0.00916 0.00735 118 4ZZ 0.00250 -0.00992 0.01539 -0.00812 -0.02196 119 4XY 0.02336 0.01317 -0.04776 -0.00767 -0.00654 120 4XZ 0.01119 -0.01144 0.01536 0.02009 0.02833 121 4YZ -0.02612 -0.01531 0.00193 0.00882 -0.00055 122 16 C 1S -0.00947 -0.04600 -0.00658 -0.02132 0.01973 123 2S 0.01711 0.04448 -0.16605 0.00773 -0.08464 124 2PX -0.33524 0.14725 0.28996 -0.00228 0.43695 125 2PY -0.06271 0.17988 -0.13295 -0.18567 0.07064 126 2PZ -0.13057 0.03257 0.02845 0.07923 -0.05754 127 3S -0.14360 1.08428 0.00491 -0.13894 -0.12488 128 3PX 0.40245 -0.68423 -0.54011 -0.14011 -0.89880 129 3PY 0.19279 0.72524 0.38051 0.35440 -0.13467 130 3PZ 0.17597 0.27213 0.15165 -0.03170 0.07796 131 4XX -0.02496 0.00938 -0.00443 0.00148 0.01657 132 4YY 0.00107 -0.02174 -0.03084 -0.00918 -0.00736 133 4ZZ 0.00249 0.01000 0.01535 -0.00811 0.02194 134 4XY -0.02336 0.01336 0.04771 0.00769 -0.00655 135 4XZ 0.01120 0.01148 0.01529 0.02010 -0.02832 136 4YZ 0.02612 -0.01530 -0.00185 -0.00884 -0.00058 137 17 C 1S -0.01517 0.00000 -0.00372 -0.02236 0.00000 138 2S 0.14632 0.00019 0.13481 0.25074 -0.00002 139 2PX 0.06816 0.00026 0.17709 0.28053 0.00002 140 2PY -0.00006 -0.85374 0.00176 -0.00042 0.25679 141 2PZ -0.45832 -0.00024 -0.22775 -0.30688 -0.00002 142 3S -0.30194 -0.00033 -0.23426 -0.34778 0.00000 143 3PX -0.11576 -0.00102 -0.63721 -0.65833 -0.00011 144 3PY 0.00011 1.46738 -0.00301 0.00077 -0.53656 145 3PZ 0.94743 0.00086 0.73265 0.94206 0.00007 146 4XX 0.02769 0.00001 0.00807 0.01265 0.00000 147 4YY -0.03413 -0.00005 -0.02567 -0.01947 0.00000 148 4ZZ -0.03184 0.00003 0.00544 -0.02085 0.00000 149 4XY 0.00000 0.04318 -0.00010 0.00002 -0.03029 150 4XZ -0.00050 -0.00006 -0.03064 -0.01632 0.00000 151 4YZ 0.00000 -0.05045 0.00011 -0.00002 0.02428 152 18 H 1S 0.09107 -0.08744 0.00236 -0.12373 0.04070 153 2S 0.08664 0.39192 0.31268 0.18440 0.03441 154 19 H 1S -0.16538 -0.00014 -0.13160 -0.22923 -0.00001 155 2S -0.22742 -0.00023 -0.20235 -0.31209 0.00001 156 20 H 1S 0.09105 0.08758 0.00195 -0.12367 -0.04081 157 2S 0.08668 -0.39089 0.31435 0.18404 -0.03448 158 21 O 1S -0.00213 -0.00737 0.00122 0.00433 0.00341 159 2S -0.14003 0.09627 -0.01380 -0.15639 -0.07772 160 2PX -0.10177 -0.02698 0.07669 -0.02837 -0.10069 161 2PY 0.15677 -0.21114 0.04080 0.11631 0.14924 162 2PZ -0.08781 0.05675 -0.03809 -0.04625 0.04629 163 3S 0.61746 -0.27811 0.08366 0.56816 0.54559 164 3PX -0.00941 0.21865 -0.05054 0.01038 -0.04129 165 3PY -0.19752 0.01620 -0.02289 -0.15429 -0.09889 166 3PZ -0.12207 -0.25844 0.06442 0.01212 -0.02139 167 4XX -0.04012 0.02052 -0.01304 -0.03962 0.00345 168 4YY 0.00208 -0.00011 0.02095 -0.00652 -0.01380 169 4ZZ -0.04405 0.01483 -0.01061 -0.04206 0.00360 170 4XY -0.00354 -0.05391 0.01845 0.01244 0.00359 171 4XZ -0.03601 0.01620 0.01278 -0.02841 -0.05645 172 4YZ -0.00378 0.05922 -0.02277 -0.01765 0.00434 173 22 O 1S -0.00213 0.00738 0.00119 0.00433 -0.00341 174 2S -0.14003 -0.09620 -0.01336 -0.15647 0.07769 175 2PX -0.10176 0.02733 0.07662 -0.02834 0.10071 176 2PY -0.15679 -0.21125 -0.03990 -0.11651 0.14930 177 2PZ -0.08781 -0.05680 -0.03786 -0.04629 -0.04633 178 3S 0.61751 0.27797 0.08233 0.56840 -0.54564 179 3PX -0.00940 -0.21884 -0.04965 0.01017 0.04122 180 3PY 0.19751 0.01620 0.02280 0.15430 -0.09889 181 3PZ -0.12211 0.25869 0.06335 0.01233 0.02146 182 4XX -0.04012 -0.02054 -0.01295 -0.03964 -0.00348 183 4YY 0.00208 0.00022 0.02097 -0.00651 0.01380 184 4ZZ -0.04406 -0.01485 -0.01055 -0.04208 -0.00360 185 4XY 0.00353 -0.05398 -0.01823 -0.01250 0.00359 186 4XZ -0.03600 -0.01612 0.01286 -0.02842 0.05647 187 4YZ 0.00377 0.05930 0.02253 0.01770 0.00434 188 23 H 1S 0.06046 -0.00017 -0.09404 -0.06859 -0.00001 189 2S 0.03875 -0.00035 -0.19646 -0.13566 -0.00005 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60745 0.61336 0.61822 0.63632 1 1 C 1S 0.02300 -0.01984 -0.00851 0.02373 0.02650 2 2S -0.06299 0.14447 -0.12634 0.22297 -0.02182 3 2PX 0.22306 0.05267 -0.48236 0.08577 -0.26955 4 2PY -0.28146 0.11540 -0.06869 -0.17280 0.07862 5 2PZ -0.12528 0.25473 -0.26133 -0.06426 -0.15252 6 3S -0.04737 -0.00831 0.11494 -0.67912 -0.29958 7 3PX -0.19898 -0.31585 0.61777 0.09427 0.61325 8 3PY 0.30224 0.24895 0.23416 0.19729 0.08376 9 3PZ 0.02609 0.02185 0.09247 -0.11246 -0.09999 10 4XX -0.01057 -0.00315 0.01416 0.02516 0.02656 11 4YY 0.02676 0.01814 -0.00208 0.04655 0.01845 12 4ZZ 0.00416 -0.00135 -0.06271 -0.00918 -0.02957 13 4XY -0.01573 0.00193 0.02491 0.01469 -0.01089 14 4XZ -0.01702 0.01537 0.04332 -0.03474 -0.01491 15 4YZ 0.02141 -0.00098 0.02860 -0.02743 -0.00041 16 2 C 1S 0.02296 0.01987 -0.00851 0.02369 -0.02650 17 2S -0.06296 -0.14425 -0.12627 0.22320 0.02179 18 2PX 0.22302 -0.05265 -0.48246 0.08587 0.26942 19 2PY 0.28154 0.11574 0.06865 0.17261 0.07870 20 2PZ -0.12530 -0.25502 -0.26130 -0.06387 0.15241 21 3S -0.04665 0.00741 0.11483 -0.67899 0.29961 22 3PX -0.19957 0.31615 0.61784 0.09367 -0.61306 23 3PY -0.30255 0.24844 -0.23440 -0.19772 0.08367 24 3PZ 0.02666 -0.02197 0.09252 -0.11236 0.09997 25 4XX -0.01056 0.00318 0.01417 0.02515 -0.02656 26 4YY 0.02671 -0.01807 -0.00208 0.04659 -0.01844 27 4ZZ 0.00416 0.00132 -0.06271 -0.00919 0.02955 28 4XY 0.01573 0.00190 -0.02490 -0.01469 -0.01089 29 4XZ -0.01699 -0.01541 0.04333 -0.03470 0.01492 30 4YZ -0.02140 -0.00096 -0.02862 0.02742 -0.00042 31 3 C 1S -0.04632 -0.03207 -0.00298 -0.02859 -0.00126 32 2S 0.00216 -0.03530 -0.14763 0.06680 0.05541 33 2PX -0.02288 -0.01909 -0.15831 -0.19095 0.12203 34 2PY 0.11231 0.11469 -0.06949 -0.08354 -0.01314 35 2PZ 0.00263 -0.12877 -0.05831 -0.22799 0.47152 36 3S -0.11904 -0.08085 0.47121 0.23635 -0.47024 37 3PX 0.30234 0.45328 0.09812 0.42853 -0.18798 38 3PY -0.07609 -0.24705 0.41836 0.77751 -0.26967 39 3PZ -0.12581 -0.32245 0.05064 0.09706 -0.60597 40 4XX 0.02316 0.01960 -0.01651 -0.03106 0.01820 41 4YY -0.03216 -0.03852 -0.02958 0.03260 -0.01888 42 4ZZ -0.04535 -0.03160 0.02862 -0.01862 0.00443 43 4XY -0.03579 -0.02181 -0.02097 -0.01415 0.02063 44 4XZ 0.06396 0.05134 -0.02247 0.00520 0.01100 45 4YZ -0.01036 -0.03621 -0.02630 -0.01173 0.01808 46 4 C 1S 0.01476 0.00272 -0.00445 0.00858 0.02529 47 2S -0.12545 -0.14549 0.01719 0.02011 -0.23409 48 2PX -0.00917 -0.09562 0.16361 0.06163 -0.07821 49 2PY 0.24650 -0.04682 0.05466 0.33685 -0.31949 50 2PZ 0.33537 0.38625 -0.05350 -0.02750 -0.01517 51 3S 0.33018 0.51277 -0.01893 0.10214 1.00041 52 3PX -0.05106 0.20247 -0.29575 -0.19856 0.18663 53 3PY -0.35155 -0.01321 -0.17838 -0.64563 0.75637 54 3PZ -0.39498 -1.03862 0.28655 0.19859 -0.11170 55 4XX -0.00545 0.01703 -0.02314 -0.03490 -0.03159 56 4YY 0.01433 -0.00219 0.02672 0.06352 0.03134 57 4ZZ -0.00035 -0.02034 -0.00270 -0.00941 0.00901 58 4XY -0.01810 -0.00334 -0.01065 0.00903 -0.00516 59 4XZ 0.00125 0.00805 0.00999 -0.01344 -0.02599 60 4YZ 0.00829 -0.00061 0.00252 -0.04211 0.01763 61 5 C 1S 0.01476 -0.00270 -0.00444 0.00859 -0.02529 62 2S -0.12547 0.14548 0.01704 0.01986 0.23407 63 2PX -0.00923 0.09575 0.16356 0.06152 0.07830 64 2PY -0.24635 -0.04753 -0.05453 -0.33675 -0.31952 65 2PZ 0.33545 -0.38615 -0.05336 -0.02687 0.01529 66 3S 0.33012 -0.51248 -0.01839 0.10295 -1.00040 67 3PX -0.05117 -0.20289 -0.29572 -0.19828 -0.18683 68 3PY 0.35169 -0.01186 0.17817 0.64569 0.75648 69 3PZ -0.39506 1.03878 0.28613 0.19688 0.11157 70 4XX -0.00545 -0.01709 -0.02315 -0.03488 0.03158 71 4YY 0.01433 0.00231 0.02673 0.06353 -0.03133 72 4ZZ -0.00035 0.02032 -0.00270 -0.00945 -0.00901 73 4XY 0.01811 -0.00334 0.01065 -0.00902 -0.00515 74 4XZ 0.00125 -0.00808 0.00997 -0.01343 0.02601 75 4YZ -0.00829 -0.00056 -0.00253 0.04209 0.01762 76 6 C 1S -0.04635 0.03201 -0.00300 -0.02865 0.00125 77 2S 0.00219 0.03539 -0.14761 0.06678 -0.05546 78 2PX -0.02264 0.01871 -0.15826 -0.19100 -0.12213 79 2PY -0.11236 0.11480 0.06943 0.08330 -0.01323 80 2PZ 0.00261 0.12841 -0.05821 -0.22821 -0.47156 81 3S -0.11817 0.08117 0.47110 0.23631 0.47043 82 3PX 0.30247 -0.45248 0.09821 0.42923 0.18804 83 3PY 0.07561 -0.24814 -0.41819 -0.77719 -0.26975 84 3PZ -0.12621 0.32255 0.05036 0.09660 0.60605 85 4XX 0.02317 -0.01964 -0.01650 -0.03103 -0.01820 86 4YY -0.03218 0.03854 -0.02960 0.03255 0.01886 87 4ZZ -0.04536 0.03158 0.02861 -0.01867 -0.00444 88 4XY 0.03580 -0.02177 0.02097 0.01419 0.02065 89 4XZ 0.06396 -0.05132 -0.02245 0.00527 -0.01099 90 4YZ 0.01035 -0.03617 0.02631 0.01177 0.01809 91 7 H 1S 0.01133 -0.04057 -0.20327 0.23027 0.06939 92 2S -0.00004 0.13956 -0.08626 -0.12286 -0.16898 93 8 H 1S 0.01120 0.04082 -0.20328 0.23019 -0.06947 94 2S 0.00019 -0.13975 -0.08625 -0.12261 0.16893 95 9 H 1S -0.23782 -0.16241 -0.10855 0.05980 -0.02505 96 2S 0.00858 -0.03227 0.24785 0.31270 -0.05894 97 10 H 1S -0.01253 0.06810 -0.15692 -0.00617 0.03310 98 2S -0.01748 0.01852 -0.09272 -0.12529 0.13488 99 11 H 1S -0.01259 -0.06816 -0.15689 -0.00605 -0.03318 100 2S -0.01768 -0.01871 -0.09271 -0.12522 -0.13494 101 12 H 1S -0.23785 0.16236 -0.10863 0.05957 0.02498 102 2S 0.00877 0.03279 0.24784 0.31268 0.05907 103 13 H 1S 0.02453 -0.02255 -0.06169 -0.03829 -0.04345 104 2S 0.03052 -0.10395 -0.06988 -0.06533 -0.16980 105 14 H 1S 0.02448 0.02246 -0.06170 -0.03831 0.04345 106 2S 0.03048 0.10387 -0.07002 -0.06550 0.16983 107 15 C 1S -0.00534 0.01846 -0.01199 0.00896 0.01500 108 2S -0.34792 0.22848 -0.13627 0.21677 -0.14392 109 2PX 0.10751 -0.17622 0.12783 -0.03990 -0.01441 110 2PY -0.06059 0.33695 0.16169 0.06916 0.23775 111 2PZ -0.12506 0.23666 0.04713 0.12693 0.11714 112 3S 0.64529 -0.66091 -0.03081 -0.46112 0.68266 113 3PX -0.26560 0.53528 -0.14779 0.14123 0.17604 114 3PY 0.16189 -0.33533 -0.39290 -0.20952 -0.76956 115 3PZ 0.19574 -0.51824 0.00423 -0.06498 0.15664 116 4XX 0.01625 -0.02776 -0.02563 -0.00532 -0.05022 117 4YY -0.03598 0.06433 -0.03865 0.01180 0.04352 118 4ZZ -0.01959 -0.00799 0.02288 0.02913 -0.00401 119 4XY -0.01725 0.00330 -0.01258 0.01360 -0.00559 120 4XZ 0.01730 0.00244 0.01811 -0.01522 -0.00561 121 4YZ 0.04664 -0.00513 0.00046 -0.05782 -0.00840 122 16 C 1S -0.00534 -0.01846 -0.01197 0.00900 -0.01501 123 2S -0.34778 -0.22836 -0.13623 0.21706 0.14377 124 2PX 0.10719 0.17630 0.12768 -0.04018 0.01452 125 2PY 0.06032 0.33674 -0.16200 -0.06965 0.23760 126 2PZ -0.12490 -0.23651 0.04724 0.12721 -0.11715 127 3S 0.64538 0.66053 -0.03087 -0.46237 -0.68260 128 3PX -0.26498 -0.53528 -0.14735 0.14221 -0.17626 129 3PY -0.16138 -0.33482 0.39340 0.20973 -0.76930 130 3PZ 0.19562 0.51824 0.00413 -0.06571 -0.15650 131 4XX 0.01623 0.02775 -0.02566 -0.00535 0.05021 132 4YY -0.03594 -0.06435 -0.03859 0.01191 -0.04355 133 4ZZ -0.01960 0.00803 0.02287 0.02910 0.00402 134 4XY 0.01726 0.00329 0.01258 -0.01361 -0.00558 135 4XZ 0.01732 -0.00244 0.01811 -0.01521 0.00562 136 4YZ -0.04663 -0.00505 -0.00044 0.05783 -0.00839 137 17 C 1S 0.00669 0.00000 -0.00312 -0.00172 0.00000 138 2S -0.03521 0.00000 0.00716 0.03271 -0.00002 139 2PX 0.08796 0.00004 0.02116 0.02728 0.00001 140 2PY -0.00011 -0.04615 0.00001 0.00009 -0.00718 141 2PZ -0.04559 0.00008 -0.08452 0.12318 -0.00004 142 3S -0.01876 0.00001 0.07425 -0.07540 0.00007 143 3PX -0.46620 -0.00007 -0.14469 0.05388 -0.00007 144 3PY 0.00027 0.09981 -0.00001 -0.00022 0.07584 145 3PZ 0.29358 -0.00030 0.34156 -0.52028 0.00017 146 4XX 0.00063 0.00000 0.01685 -0.00843 0.00000 147 4YY -0.00668 -0.00001 -0.01211 -0.01985 -0.00001 148 4ZZ 0.00256 0.00001 -0.01032 0.02789 -0.00001 149 4XY 0.00001 -0.02052 0.00000 0.00001 -0.01141 150 4XZ -0.03121 0.00002 -0.01174 0.03021 -0.00001 151 4YZ -0.00001 0.00655 0.00000 0.00000 -0.00526 152 18 H 1S -0.17103 -0.09502 -0.00244 0.28357 -0.20255 153 2S 0.04888 0.04659 0.18009 -0.01054 -0.24477 154 19 H 1S -0.08741 0.00009 -0.10540 0.19911 -0.00006 155 2S -0.05874 0.00012 -0.14877 0.19910 -0.00008 156 20 H 1S -0.17107 0.09536 -0.00260 0.28342 0.20249 157 2S 0.04881 -0.04657 0.18003 -0.01039 0.24492 158 21 O 1S 0.00312 -0.00518 -0.00036 -0.00267 -0.00253 159 2S -0.02579 0.02874 -0.01998 0.06328 0.05439 160 2PX 0.05926 -0.07563 -0.00527 0.03000 -0.01945 161 2PY -0.10312 0.09283 0.03119 0.13868 0.02636 162 2PZ -0.03149 0.05437 -0.04677 0.04795 -0.04088 163 3S -0.12425 0.39282 0.09158 -0.00235 -0.03953 164 3PX -0.10636 0.16425 0.02298 0.05341 0.02384 165 3PY 0.01752 -0.07620 0.03010 -0.02709 0.03781 166 3PZ 0.10303 -0.11050 -0.00076 -0.02974 -0.03691 167 4XX -0.03163 0.05000 0.00149 0.03263 0.03823 168 4YY -0.00101 -0.00500 -0.00502 0.02294 0.00361 169 4ZZ -0.00326 0.00953 -0.00515 0.01443 0.00613 170 4XY 0.01987 -0.01739 -0.00224 -0.02096 0.00112 171 4XZ 0.03224 -0.05518 0.00746 -0.01453 -0.01014 172 4YZ -0.00812 0.01180 -0.00721 0.00977 -0.00318 173 22 O 1S 0.00312 0.00518 -0.00037 -0.00268 0.00253 174 2S -0.02584 -0.02869 -0.01994 0.06335 -0.05443 175 2PX 0.05915 0.07570 -0.00532 0.02990 0.01945 176 2PY 0.10296 0.09264 -0.03125 -0.13877 0.02636 177 2PZ -0.03146 -0.05433 -0.04676 0.04804 0.04084 178 3S -0.12376 -0.39287 0.09175 -0.00183 0.03957 179 3PX -0.10637 -0.16423 0.02307 0.05369 -0.02385 180 3PY -0.01743 -0.07620 -0.03008 0.02721 0.03777 181 3PZ 0.10301 0.11051 -0.00085 -0.02996 0.03693 182 4XX -0.03161 -0.04997 0.00152 0.03271 -0.03824 183 4YY -0.00102 0.00503 -0.00502 0.02293 -0.00362 184 4ZZ -0.00326 -0.00952 -0.00514 0.01445 -0.00614 185 4XY -0.01986 -0.01736 0.00225 0.02098 0.00113 186 4XZ 0.03218 0.05518 0.00743 -0.01461 0.01015 187 4YZ 0.00812 0.01179 0.00720 -0.00980 -0.00318 188 23 H 1S -0.08738 -0.00001 0.00096 0.02267 -0.00001 189 2S -0.20523 -0.00007 -0.09475 0.00137 -0.00005 81 82 83 84 85 V V V V V Eigenvalues -- 0.66310 0.67864 0.71284 0.72295 0.74095 1 1 C 1S 0.04388 -0.04066 0.02180 -0.00064 0.02250 2 2S -0.18407 -0.01604 0.19119 0.03961 -0.11335 3 2PX 0.42796 0.01939 -0.02960 0.14868 -0.36923 4 2PY 0.24113 -0.19972 -0.19007 -0.00922 0.10196 5 2PZ 0.16978 -0.06709 -0.12736 0.11291 -0.23462 6 3S 0.68046 -0.05565 0.49763 0.33125 0.36105 7 3PX -0.68502 -0.02033 -0.17958 -0.43570 0.95731 8 3PY -0.61386 -0.00950 0.28712 0.08034 -0.15878 9 3PZ -0.27641 0.18098 0.44527 -0.17950 0.40935 10 4XX -0.01811 -0.00021 0.01717 -0.00203 -0.00082 11 4YY 0.05570 -0.03384 0.03661 0.00924 0.01787 12 4ZZ 0.00473 -0.01635 0.01256 0.00319 -0.01677 13 4XY -0.00622 -0.00961 -0.05105 -0.03840 -0.00901 14 4XZ -0.04064 0.04480 -0.05957 -0.00287 -0.01296 15 4YZ 0.01271 0.00701 0.03754 0.01361 0.00664 16 2 C 1S -0.04388 0.04067 0.02181 -0.00064 -0.02248 17 2S 0.18410 0.01607 0.19119 0.03960 0.11323 18 2PX -0.42797 -0.01939 -0.02957 0.14846 0.36928 19 2PY 0.24117 -0.19970 0.19012 0.00926 0.10213 20 2PZ -0.16984 0.06712 -0.12742 0.11275 0.23446 21 3S -0.68051 0.05553 0.49748 0.33114 -0.36035 22 3PX 0.68507 0.02034 -0.17948 -0.43513 -0.95752 23 3PY -0.61394 -0.00953 -0.28709 -0.08034 -0.15921 24 3PZ 0.27653 -0.18102 0.44519 -0.17935 -0.40912 25 4XX 0.01811 0.00021 0.01719 -0.00202 0.00082 26 4YY -0.05568 0.03385 0.03658 0.00923 -0.01785 27 4ZZ -0.00474 0.01635 0.01256 0.00319 0.01676 28 4XY -0.00623 -0.00961 0.05105 0.03841 -0.00900 29 4XZ 0.04064 -0.04480 -0.05959 -0.00288 0.01293 30 4YZ 0.01271 0.00701 -0.03755 -0.01361 0.00661 31 3 C 1S 0.01596 0.00039 -0.01540 0.00176 -0.01016 32 2S -0.13209 0.19969 0.31509 -0.15329 -0.06539 33 2PX -0.20694 0.02793 0.22090 -0.27914 -0.33066 34 2PY -0.09184 0.21998 0.38860 0.10224 0.03093 35 2PZ 0.16102 -0.02600 -0.03742 -0.57873 -0.07877 36 3S 0.52262 -0.56523 -0.75182 0.51762 -0.17554 37 3PX -0.05443 -0.06059 -0.79468 0.18611 0.62087 38 3PY 0.31405 -0.59564 -0.95184 -0.28831 -0.04425 39 3PZ -0.20167 0.12225 0.14085 1.37175 0.13422 40 4XX -0.03425 0.01573 0.00042 0.00461 0.00739 41 4YY 0.02155 0.01496 -0.02478 -0.04486 0.00826 42 4ZZ 0.01796 -0.02116 0.01896 0.02191 -0.03449 43 4XY 0.01044 0.01117 0.00612 -0.01329 -0.01581 44 4XZ -0.03370 -0.00782 0.01104 -0.00162 0.00902 45 4YZ -0.02062 -0.02494 0.01128 0.01105 -0.00452 46 4 C 1S 0.01274 0.02764 -0.00405 -0.02146 0.00406 47 2S -0.06128 -0.31580 0.10738 0.11678 -0.02069 48 2PX 0.07089 0.01415 -0.09431 0.04702 0.06435 49 2PY -0.29694 -0.45369 -0.08263 -0.29176 0.06664 50 2PZ -0.12000 0.24320 0.14119 -0.10987 0.12053 51 3S 0.24888 1.09506 -0.30036 -0.91144 -0.10642 52 3PX -0.11562 0.11554 0.30566 -0.18913 -0.20517 53 3PY 0.62612 1.47145 0.38860 0.66716 -0.24666 54 3PZ 0.33572 -0.97879 -0.40941 0.37645 -0.37358 55 4XX -0.01800 -0.00983 0.02290 0.03437 0.00570 56 4YY 0.02988 0.03743 -0.01016 -0.01434 -0.00688 57 4ZZ -0.00502 -0.02597 -0.00643 -0.04539 0.00188 58 4XY 0.00145 0.00092 0.01800 0.02753 -0.00016 59 4XZ -0.00003 0.01833 -0.01214 0.00579 0.00858 60 4YZ 0.00860 0.00200 0.06656 0.00366 -0.00243 61 5 C 1S -0.01274 -0.02764 -0.00405 -0.02147 -0.00408 62 2S 0.06128 0.31582 0.10736 0.11677 0.02068 63 2PX -0.07091 -0.01417 -0.09441 0.04703 -0.06435 64 2PY -0.29692 -0.45375 0.08267 0.29169 0.06685 65 2PZ 0.12001 -0.24317 0.14122 -0.10981 -0.12080 66 3S -0.24887 -1.09505 -0.30026 -0.91141 0.10573 67 3PX 0.11571 -0.11550 0.30597 -0.18916 0.20511 68 3PY 0.62611 1.47168 -0.38883 -0.66704 -0.24701 69 3PZ -0.33572 0.97861 -0.40949 0.37620 0.37450 70 4XX 0.01800 0.00983 0.02291 0.03437 -0.00569 71 4YY -0.02988 -0.03743 -0.01017 -0.01434 0.00687 72 4ZZ 0.00502 0.02596 -0.00642 -0.04539 -0.00193 73 4XY 0.00144 0.00091 -0.01800 -0.02754 -0.00018 74 4XZ 0.00004 -0.01834 -0.01216 0.00580 -0.00856 75 4YZ 0.00862 0.00202 -0.06657 -0.00367 -0.00237 76 6 C 1S -0.01596 -0.00039 -0.01539 0.00176 0.01016 77 2S 0.13205 -0.19970 0.31511 -0.15333 0.06510 78 2PX 0.20702 -0.02790 0.22079 -0.27932 0.33097 79 2PY -0.09183 0.21999 -0.38860 -0.10235 0.03107 80 2PZ -0.16098 0.02596 -0.03732 -0.57874 0.07826 81 3S -0.52247 0.56530 -0.75212 0.51738 0.17609 82 3PX 0.05431 0.06055 -0.79463 0.18629 -0.62155 83 3PY 0.31394 -0.59574 0.95201 0.28869 -0.04445 84 3PZ 0.20153 -0.12220 0.14069 1.37175 -0.13291 85 4XX 0.03425 -0.01573 0.00042 0.00462 -0.00740 86 4YY -0.02155 -0.01496 -0.02479 -0.04487 -0.00829 87 4ZZ -0.01796 0.02116 0.01896 0.02189 0.03449 88 4XY 0.01044 0.01117 -0.00614 0.01329 -0.01577 89 4XZ 0.03369 0.00782 0.01104 -0.00162 -0.00899 90 4YZ -0.02062 -0.02494 -0.01127 -0.01104 -0.00453 91 7 H 1S 0.15108 -0.17445 0.03565 -0.04063 0.03729 92 2S 0.04248 0.24959 0.17663 0.10227 -0.11767 93 8 H 1S -0.15106 0.17446 0.03563 -0.04062 -0.03716 94 2S -0.04251 -0.24960 0.17656 0.10218 0.11764 95 9 H 1S 0.14272 0.13521 -0.05761 -0.09197 0.02549 96 2S -0.00284 -0.13454 -0.31149 -0.05835 -0.02084 97 10 H 1S 0.02425 0.14079 0.07594 0.01293 0.05501 98 2S 0.07944 0.35723 0.19634 -0.08531 -0.07317 99 11 H 1S -0.02424 -0.14079 0.07600 0.01299 -0.05510 100 2S -0.07944 -0.35722 0.19648 -0.08526 0.07301 101 12 H 1S -0.14270 -0.13520 -0.05760 -0.09198 -0.02560 102 2S 0.00287 0.13457 -0.31151 -0.05839 0.02093 103 13 H 1S -0.02140 -0.19717 -0.07246 -0.18928 0.00213 104 2S -0.05693 -0.36655 0.28873 0.09152 -0.09163 105 14 H 1S 0.02139 0.19718 -0.07243 -0.18923 -0.00227 106 2S 0.05688 0.36651 0.28868 0.09142 0.09135 107 15 C 1S -0.00159 -0.01346 -0.00635 -0.01662 0.00627 108 2S 0.09430 0.02716 0.16166 -0.11902 0.33760 109 2PX -0.29354 0.08901 0.01229 0.09401 -0.31941 110 2PY -0.09443 -0.20693 0.16817 -0.02561 -0.38119 111 2PZ -0.10989 -0.05380 0.22050 0.06957 0.00962 112 3S -0.51542 -0.34680 -0.49896 0.50448 -1.87027 113 3PX 0.68355 -0.25180 0.15935 -0.02804 1.00567 114 3PY 0.32279 0.69180 -0.37806 0.19761 1.04135 115 3PZ 0.05506 -0.03168 -0.45953 0.00672 -0.60761 116 4XX 0.01615 0.03512 -0.03093 -0.02276 0.01324 117 4YY -0.01972 -0.03974 -0.00459 -0.01105 -0.05512 118 4ZZ -0.00311 -0.00451 0.03592 0.00308 0.02735 119 4XY 0.00431 0.00343 0.03108 -0.02834 0.01762 120 4XZ 0.00650 -0.00721 0.00864 0.00055 0.00377 121 4YZ -0.00049 0.00722 0.00741 0.00894 -0.00472 122 16 C 1S 0.00159 0.01346 -0.00635 -0.01662 -0.00627 123 2S -0.09424 -0.02711 0.16162 -0.11899 -0.33768 124 2PX 0.29348 -0.08902 0.01225 0.09390 0.31918 125 2PY -0.09443 -0.20690 -0.16820 0.02567 -0.38115 126 2PZ 0.10988 0.05385 0.22043 0.06948 -0.00966 127 3S 0.51520 0.34679 -0.49867 0.50436 1.87030 128 3PX -0.68351 0.25186 0.15938 -0.02780 -1.00537 129 3PY 0.32287 0.69176 0.37841 -0.19753 1.04137 130 3PZ -0.05513 0.03154 -0.45935 0.00692 0.60745 131 4XX -0.01614 -0.03512 -0.03093 -0.02276 -0.01323 132 4YY 0.01972 0.03975 -0.00457 -0.01105 0.05512 133 4ZZ 0.00312 0.00452 0.03592 0.00309 -0.02737 134 4XY 0.00430 0.00343 -0.03108 0.02833 0.01760 135 4XZ -0.00650 0.00721 0.00865 0.00055 -0.00373 136 4YZ -0.00048 0.00722 -0.00740 -0.00894 -0.00478 137 17 C 1S 0.00000 0.00000 0.00783 -0.00063 0.00001 138 2S 0.00001 0.00003 0.02801 0.03199 0.00008 139 2PX 0.00001 0.00000 -0.14182 -0.04279 0.00004 140 2PY -0.00687 -0.11704 -0.00003 0.00000 0.00311 141 2PZ 0.00002 0.00002 -0.19909 -0.00988 0.00003 142 3S -0.00004 -0.00006 -0.07509 -0.03188 -0.00017 143 3PX -0.00002 0.00001 0.55935 0.11966 -0.00002 144 3PY 0.02797 0.23136 0.00002 -0.00001 0.09596 145 3PZ -0.00009 -0.00006 0.30154 0.09419 -0.00017 146 4XX 0.00000 0.00000 0.01678 0.00896 0.00001 147 4YY 0.00000 0.00000 -0.00978 0.02204 0.00002 148 4ZZ 0.00000 0.00000 -0.00297 -0.01696 0.00000 149 4XY -0.01309 0.01827 0.00000 0.00000 -0.02573 150 4XZ 0.00001 0.00000 0.03377 -0.01113 0.00001 151 4YZ 0.00173 -0.01540 0.00000 0.00000 0.01045 152 18 H 1S 0.02604 0.17402 -0.04819 -0.06170 -0.07854 153 2S 0.06705 0.13574 -0.01392 -0.06299 0.39562 154 19 H 1S 0.00004 0.00001 0.08946 -0.09400 0.00006 155 2S 0.00004 0.00003 -0.25173 0.00812 0.00014 156 20 H 1S -0.02597 -0.17401 -0.04822 -0.06177 0.07841 157 2S -0.06707 -0.13579 -0.01410 -0.06308 -0.39552 158 21 O 1S -0.00051 0.00501 -0.00676 0.00640 -0.00806 159 2S -0.03359 -0.00153 0.02275 0.00862 -0.04021 160 2PX -0.05324 0.09545 -0.18953 0.02526 -0.09270 161 2PY 0.02605 -0.10259 0.10303 -0.06959 0.07011 162 2PZ -0.00899 0.10323 -0.08255 0.01065 -0.05265 163 3S 0.25051 -0.25292 0.28663 -0.18770 0.61531 164 3PX 0.04278 -0.08563 0.22147 -0.10725 0.24808 165 3PY -0.05046 0.05908 -0.07821 0.06085 -0.16550 166 3PZ -0.06205 -0.02942 -0.03332 0.01417 -0.09701 167 4XX -0.00802 -0.02370 0.04353 0.00609 -0.00327 168 4YY -0.00429 0.01189 0.00047 -0.00068 0.00728 169 4ZZ -0.00240 -0.00407 -0.00699 0.00568 -0.02207 170 4XY -0.00576 -0.00622 -0.00992 0.00274 -0.02695 171 4XZ -0.01986 0.01616 -0.02285 0.00366 -0.03066 172 4YZ 0.02323 0.00582 0.00950 -0.01709 0.04016 173 22 O 1S 0.00051 -0.00501 -0.00676 0.00639 0.00806 174 2S 0.03362 0.00156 0.02275 0.00862 0.04026 175 2PX 0.05323 -0.09546 -0.18954 0.02523 0.09261 176 2PY 0.02601 -0.10262 -0.10304 0.06958 0.07014 177 2PZ 0.00900 -0.10320 -0.08258 0.01060 0.05269 178 3S -0.25048 0.25291 0.28662 -0.18763 -0.61528 179 3PX -0.04274 0.08564 0.22149 -0.10720 -0.24799 180 3PY -0.05042 0.05911 0.07817 -0.06085 -0.16545 181 3PZ 0.06205 0.02940 -0.03333 0.01415 0.09698 182 4XX 0.00803 0.02372 0.04354 0.00609 0.00329 183 4YY 0.00430 -0.01188 0.00046 -0.00068 -0.00725 184 4ZZ 0.00240 0.00408 -0.00698 0.00567 0.02207 185 4XY -0.00575 -0.00622 0.00990 -0.00274 -0.02696 186 4XZ 0.01985 -0.01616 -0.02284 0.00365 0.03065 187 4YZ 0.02322 0.00582 -0.00950 0.01708 0.04017 188 23 H 1S 0.00002 0.00001 0.21863 -0.02975 0.00007 189 2S -0.00001 0.00001 0.28119 0.08711 -0.00001 86 87 88 89 90 V V V V V Eigenvalues -- 0.75192 0.77534 0.79576 0.79876 0.81066 1 1 C 1S 0.02613 -0.00434 0.01011 -0.00283 0.00893 2 2S -0.18332 0.00530 0.02128 -0.10209 -0.01159 3 2PX -0.00028 -0.01310 -0.15230 0.00890 -0.07066 4 2PY -0.17749 0.09374 -0.07400 0.41312 -0.05467 5 2PZ -0.20891 0.05862 -0.01456 0.05188 0.00630 6 3S 0.63210 -0.79588 -0.00340 1.19727 0.04471 7 3PX -0.02033 0.23362 0.20458 -0.73955 0.09391 8 3PY 0.45076 -0.33678 0.08801 -0.93627 0.05501 9 3PZ 0.28677 -0.28223 -0.06349 0.46199 -0.08813 10 4XX 0.01613 -0.00729 0.01226 -0.02297 -0.00286 11 4YY 0.00605 -0.01564 -0.00023 0.05609 -0.00166 12 4ZZ -0.01694 0.00735 -0.00271 -0.02453 0.01068 13 4XY 0.00138 0.03614 0.02548 0.00657 0.01299 14 4XZ -0.03198 0.01439 -0.02370 0.01564 -0.01700 15 4YZ 0.01575 -0.05236 -0.02056 -0.01726 -0.01238 16 2 C 1S 0.02615 -0.00435 0.01011 0.00282 0.00894 17 2S -0.18350 0.00536 0.02148 0.10193 -0.01162 18 2PX -0.00053 -0.01314 -0.15232 -0.00859 -0.07073 19 2PY 0.17726 -0.09375 0.07461 0.41302 0.05457 20 2PZ -0.20914 0.05863 -0.01461 -0.05197 0.00626 21 3S 0.63303 -0.79610 -0.00548 -1.19713 0.04477 22 3PX -0.01992 0.23380 0.20574 0.73919 0.09415 23 3PY -0.45042 0.33678 -0.08947 -0.93634 -0.05480 24 3PZ 0.28752 -0.28229 -0.06435 -0.46164 -0.08800 25 4XX 0.01612 -0.00730 0.01228 0.02297 -0.00287 26 4YY 0.00608 -0.01561 -0.00030 -0.05610 -0.00165 27 4ZZ -0.01695 0.00734 -0.00268 0.02452 0.01067 28 4XY -0.00137 -0.03614 -0.02548 0.00659 -0.01299 29 4XZ -0.03200 0.01441 -0.02371 -0.01560 -0.01700 30 4YZ -0.01575 0.05237 0.02054 -0.01726 0.01239 31 3 C 1S -0.00364 -0.00522 -0.00443 -0.01244 -0.00368 32 2S -0.17615 -0.08608 0.11683 0.14757 -0.00321 33 2PX 0.41642 -0.21924 -0.10452 0.33550 -0.05389 34 2PY -0.22977 -0.15294 0.07252 -0.01591 0.06662 35 2PZ -0.27836 0.08728 -0.02458 0.12339 -0.05961 36 3S 0.19680 0.49502 0.00109 0.06545 0.15974 37 3PX -0.69235 0.69111 0.20464 -0.06816 0.08200 38 3PY 0.47386 0.59551 0.02720 0.41761 -0.08679 39 3PZ 0.77508 -0.49097 0.10572 -0.62826 0.13126 40 4XX -0.02388 -0.01242 -0.01284 0.01375 0.00267 41 4YY -0.00044 0.00934 0.02463 0.03467 0.00558 42 4ZZ -0.00087 0.00543 -0.00013 -0.03133 -0.01206 43 4XY -0.03313 0.02530 0.01051 -0.02776 -0.00233 44 4XZ 0.03611 0.00901 -0.00064 -0.01369 -0.00640 45 4YZ 0.01605 -0.00940 -0.00113 0.00123 -0.00264 46 4 C 1S -0.01431 0.00144 0.01022 0.00336 0.00155 47 2S -0.07870 0.05380 0.08824 -0.05471 0.13033 48 2PX -0.00165 0.01212 0.00063 0.02168 -0.23557 49 2PY -0.08155 0.14038 0.03150 0.15104 -0.02896 50 2PZ -0.19756 0.00081 0.01153 0.04049 -0.00145 51 3S -0.21513 0.31014 -0.24940 -0.06172 -0.33394 52 3PX -0.06470 -0.22123 -0.12640 -0.26978 0.25752 53 3PY 0.03242 -0.42765 0.07783 -0.90878 0.14215 54 3PZ 0.71011 -0.01454 -0.13322 -0.16110 -0.05170 55 4XX -0.00973 -0.01239 0.01481 -0.03259 -0.00059 56 4YY -0.00113 0.03906 -0.00641 -0.01820 0.00522 57 4ZZ -0.02404 -0.00850 0.01132 0.04474 0.01800 58 4XY -0.00159 -0.01427 -0.05797 -0.01100 -0.06474 59 4XZ 0.01086 -0.03284 0.02175 0.05819 0.03919 60 4YZ -0.06529 -0.02028 -0.01704 -0.00413 -0.01548 61 5 C 1S -0.01430 0.00144 0.01021 -0.00337 0.00155 62 2S -0.07872 0.05381 0.08832 0.05448 0.13032 63 2PX -0.00144 0.01215 0.00054 -0.02174 -0.23547 64 2PY 0.08148 -0.14034 -0.03129 0.15105 0.02905 65 2PZ -0.19754 0.00082 0.01148 -0.04061 -0.00152 66 3S -0.21540 0.31019 -0.24914 0.06246 -0.33388 67 3PX -0.06540 -0.22130 -0.12584 0.27006 0.25709 68 3PY -0.03191 0.42743 -0.07919 -0.90843 -0.14250 69 3PZ 0.71003 -0.01465 -0.13316 0.16164 -0.05144 70 4XX -0.00974 -0.01238 0.01485 0.03256 -0.00059 71 4YY -0.00112 0.03907 -0.00638 0.01821 0.00522 72 4ZZ -0.02405 -0.00852 0.01126 -0.04475 0.01800 73 4XY 0.00159 0.01427 0.05795 -0.01109 0.06474 74 4XZ 0.01090 -0.03285 0.02165 -0.05820 0.03920 75 4YZ 0.06529 0.02028 0.01704 -0.00414 0.01549 76 6 C 1S -0.00365 -0.00522 -0.00441 0.01245 -0.00368 77 2S -0.17626 -0.08610 0.11664 -0.14779 -0.00325 78 2PX 0.41620 -0.21918 -0.10495 -0.33517 -0.05390 79 2PY 0.22970 0.15294 -0.07258 -0.01566 -0.06664 80 2PZ -0.27848 0.08717 -0.02475 -0.12329 -0.05970 81 3S 0.19725 0.49496 0.00065 -0.06559 0.15990 82 3PX -0.69164 0.69098 0.20456 0.06772 0.08209 83 3PY -0.47400 -0.59550 -0.02629 0.41752 0.08685 84 3PZ 0.77522 -0.49064 0.10656 0.62782 0.13164 85 4XX -0.02386 -0.01244 -0.01286 -0.01375 0.00267 86 4YY -0.00043 0.00934 0.02459 -0.03469 0.00559 87 4ZZ -0.00091 0.00543 -0.00009 0.03132 -0.01207 88 4XY 0.03317 -0.02530 -0.01054 -0.02773 0.00234 89 4XZ 0.03610 0.00902 -0.00061 0.01369 -0.00641 90 4YZ -0.01606 0.00939 0.00112 0.00123 0.00263 91 7 H 1S 0.18817 0.11666 0.15137 0.07359 0.09801 92 2S -0.12505 -0.15333 -0.24616 0.49995 -0.18103 93 8 H 1S 0.18823 0.11664 0.15125 -0.07378 0.09802 94 2S -0.12501 -0.15331 -0.24694 -0.49962 -0.18101 95 9 H 1S -0.07061 0.02066 0.08797 -0.06273 0.03360 96 2S 0.19763 0.22052 -0.03833 0.13058 -0.09515 97 10 H 1S -0.13398 0.00773 -0.02991 -0.24536 -0.17448 98 2S -0.19852 -0.24869 0.11778 -0.14629 0.40889 99 11 H 1S -0.13399 0.00774 -0.02958 0.24533 -0.17452 100 2S -0.19879 -0.24870 0.11809 0.14613 0.40873 101 12 H 1S -0.07056 0.02066 0.08805 0.06261 0.03359 102 2S 0.19771 0.22045 -0.03863 -0.13043 -0.09518 103 13 H 1S -0.04968 -0.00836 0.28272 -0.21566 0.26121 104 2S -0.31923 0.06010 -0.05740 0.23099 -0.26224 105 14 H 1S -0.04974 -0.00835 0.28303 0.21526 0.26119 106 2S -0.31926 0.06001 -0.05774 -0.23116 -0.26232 107 15 C 1S 0.00559 -0.01483 0.00121 -0.00873 -0.00521 108 2S -0.00685 0.01754 0.27439 0.08419 0.14326 109 2PX -0.28081 0.13335 -0.14428 0.02147 -0.03729 110 2PY -0.05683 -0.10266 -0.08577 -0.32536 0.01279 111 2PZ -0.11543 0.16842 0.21112 0.30730 0.05065 112 3S -0.20896 0.44484 -0.11722 -0.86553 -0.17993 113 3PX 0.32962 -0.19916 0.32726 0.36631 0.11897 114 3PY 0.05273 0.51324 0.27806 1.44243 -0.02969 115 3PZ -0.00288 -0.29701 -0.38788 -0.97790 -0.01293 116 4XX 0.00320 -0.00239 -0.01599 0.01521 0.01455 117 4YY 0.00806 0.02457 0.04107 -0.05819 0.01663 118 4ZZ -0.02590 -0.03924 -0.00121 0.00834 -0.02621 119 4XY 0.01243 -0.03738 -0.04753 0.00420 -0.00154 120 4XZ 0.03422 0.04481 -0.02657 -0.01003 -0.01019 121 4YZ 0.04433 0.01527 0.05744 -0.00396 0.01654 122 16 C 1S 0.00559 -0.01483 0.00123 0.00874 -0.00521 123 2S -0.00642 0.01752 0.27419 -0.08455 0.14328 124 2PX -0.28109 0.13340 -0.14425 -0.02141 -0.03726 125 2PY 0.05735 0.10255 0.08525 -0.32548 -0.01283 126 2PZ -0.11531 0.16829 0.21060 -0.30770 0.05069 127 3S -0.21141 0.44546 -0.11552 0.86553 -0.17993 128 3PX 0.33072 -0.19962 0.32648 -0.36667 0.11894 129 3PY -0.05441 -0.51265 -0.27570 1.44295 0.02980 130 3PZ -0.00396 -0.29637 -0.38605 0.97837 -0.01311 131 4XX 0.00322 -0.00237 -0.01601 -0.01518 0.01456 132 4YY 0.00796 0.02459 0.04116 0.05814 0.01664 133 4ZZ -0.02586 -0.03925 -0.00121 -0.00836 -0.02621 134 4XY -0.01245 0.03739 0.04754 0.00413 0.00153 135 4XZ 0.03421 0.04479 -0.02657 0.01006 -0.01018 136 4YZ -0.04433 -0.01529 -0.05746 -0.00390 -0.01655 137 17 C 1S 0.01848 0.04862 -0.04328 0.00003 -0.00668 138 2S 0.14047 0.18559 0.30356 -0.00024 0.07898 139 2PX 0.00299 -0.23767 -0.30542 0.00027 0.52113 140 2PY 0.00000 -0.00003 -0.00003 -0.03516 0.00005 141 2PZ -0.03258 -0.29830 -0.13037 0.00013 0.54528 142 3S -0.28961 -0.54415 -0.33309 0.00030 -0.07944 143 3PX 0.17779 1.11561 0.89945 -0.00076 -0.98134 144 3PY -0.00006 0.00005 0.00003 0.07331 -0.00011 145 3PZ -0.18590 0.59083 0.07298 -0.00019 -1.15927 146 4XX -0.00498 0.09623 -0.12697 0.00009 0.12282 147 4YY 0.04201 0.04464 0.11346 -0.00008 0.02761 148 4ZZ 0.01957 -0.04306 0.01523 -0.00001 -0.14230 149 4XY 0.00001 0.00000 0.00000 -0.00190 0.00000 150 4XZ 0.01847 0.03504 0.02836 -0.00002 0.01315 151 4YZ -0.00001 -0.00001 -0.00001 -0.00206 -0.00002 152 18 H 1S -0.17324 -0.27551 -0.17695 -0.01083 -0.05791 153 2S 0.20540 -0.17619 -0.06708 0.86360 0.13300 154 19 H 1S 0.17112 0.08882 -0.07456 0.00005 -0.57017 155 2S 0.10701 -0.21339 -0.17723 0.00022 1.38429 156 20 H 1S -0.17330 -0.27548 -0.17692 0.01108 -0.05786 157 2S 0.20613 -0.17662 -0.06859 -0.86344 0.13299 158 21 O 1S -0.00228 0.00477 0.01091 0.00257 0.00365 159 2S 0.03330 0.20358 -0.12877 0.00844 -0.03433 160 2PX -0.11617 -0.16453 0.11471 0.09438 -0.05628 161 2PY -0.05496 -0.07745 -0.16286 -0.01571 -0.03906 162 2PZ 0.04621 0.10384 -0.05940 0.13508 -0.09415 163 3S 0.08690 -0.47782 0.21481 0.13036 0.07240 164 3PX 0.14058 -0.04408 -0.13122 -0.04618 0.14493 165 3PY 0.01074 0.00194 0.14890 -0.08615 0.04954 166 3PZ -0.08617 -0.10576 0.00557 -0.07984 0.17255 167 4XX 0.02034 0.04560 0.02136 0.00028 -0.03068 168 4YY -0.00069 0.05632 -0.09111 0.03299 -0.02225 169 4ZZ 0.01127 0.08584 -0.03369 -0.01154 0.03289 170 4XY 0.01727 0.00911 0.03631 -0.03034 -0.03039 171 4XZ -0.02288 -0.01177 -0.05261 -0.01328 -0.01909 172 4YZ 0.00362 -0.03773 -0.00779 0.00411 -0.03292 173 22 O 1S -0.00229 0.00477 0.01091 -0.00258 0.00365 174 2S 0.03322 0.20362 -0.12875 -0.00830 -0.03430 175 2PX -0.11625 -0.16449 0.11462 -0.09452 -0.05625 176 2PY 0.05492 0.07748 0.16283 -0.01591 0.03903 177 2PZ 0.04617 0.10384 -0.05960 -0.13498 -0.09412 178 3S 0.08768 -0.47813 0.21439 -0.13059 0.07238 179 3PX 0.14086 -0.04421 -0.13123 0.04637 0.14494 180 3PY -0.01056 -0.00205 -0.14906 -0.08596 -0.04949 181 3PZ -0.08626 -0.10573 0.00569 0.07982 0.17253 182 4XX 0.02033 0.04560 0.02137 -0.00034 -0.03066 183 4YY -0.00068 0.05634 -0.09115 -0.03288 -0.02224 184 4ZZ 0.01123 0.08585 -0.03367 0.01158 0.03290 185 4XY -0.01724 -0.00912 -0.03638 -0.03029 0.03039 186 4XZ -0.02291 -0.01176 -0.05258 0.01336 -0.01910 187 4YZ -0.00366 0.03774 0.00781 0.00410 0.03293 188 23 H 1S 0.10146 0.57535 -0.60143 0.00043 0.47783 189 2S 0.15614 0.46804 1.17180 -0.00095 -1.23805 91 92 93 94 95 V V V V V Eigenvalues -- 0.82848 0.84199 0.85444 0.86452 0.88062 1 1 C 1S 0.01252 0.00740 0.02295 -0.00876 -0.01516 2 2S -0.12985 -0.05224 -0.05673 0.18438 0.32564 3 2PX -0.04677 0.08957 -0.20734 0.12043 0.21645 4 2PY 0.15757 0.05241 -0.41073 -0.00814 0.21230 5 2PZ -0.15126 -0.08437 0.50894 -0.14650 -0.32037 6 3S 0.51803 -0.45048 -1.39774 -0.44444 -0.68919 7 3PX 0.14548 -0.06165 1.00475 -0.16084 -0.50448 8 3PY -0.33173 -0.38320 1.91097 -0.43666 -0.43512 9 3PZ 0.87716 0.24571 -1.78201 0.55003 0.66228 10 4XX -0.01217 0.01698 0.00077 0.01959 0.00473 11 4YY 0.01564 -0.02271 -0.07393 0.00889 0.02090 12 4ZZ 0.00371 -0.00331 0.02507 0.00453 0.02017 13 4XY 0.00725 -0.01083 0.02288 -0.00057 -0.06043 14 4XZ -0.01642 -0.01262 -0.02856 -0.00404 0.02723 15 4YZ -0.01604 -0.04142 -0.02384 0.00123 0.04459 16 2 C 1S -0.01252 0.00740 -0.02296 0.00875 -0.01516 17 2S 0.12978 -0.05220 0.05672 -0.18439 0.32550 18 2PX 0.04675 0.08955 0.20735 -0.12029 0.21650 19 2PY 0.15763 -0.05245 -0.41084 -0.00821 -0.21232 20 2PZ 0.15126 -0.08429 -0.50892 0.14631 -0.32044 21 3S -0.51805 -0.45065 1.39768 0.44426 -0.68801 22 3PX -0.14532 -0.06149 -1.00466 0.16046 -0.50533 23 3PY -0.33198 0.38329 1.91140 -0.43641 0.43512 24 3PZ -0.87730 0.24555 1.78182 -0.54949 0.66321 25 4XX 0.01216 0.01699 -0.00077 -0.01959 0.00476 26 4YY -0.01564 -0.02270 0.07392 -0.00891 0.02086 27 4ZZ -0.00372 -0.00332 -0.02506 -0.00451 0.02020 28 4XY 0.00723 0.01082 0.02290 -0.00055 0.06040 29 4XZ 0.01642 -0.01262 0.02856 0.00405 0.02717 30 4YZ -0.01604 0.04143 -0.02387 0.00121 -0.04457 31 3 C 1S 0.00195 0.00721 -0.00749 0.00083 0.00291 32 2S -0.10211 0.10688 0.08928 -0.16327 0.10350 33 2PX -0.12944 0.06521 0.00994 -0.08903 -0.07337 34 2PY -0.17570 -0.05035 -0.00833 -0.09107 0.05823 35 2PZ -0.30208 0.03926 0.01427 -0.21699 -0.02469 36 3S 1.31976 -0.35591 -0.73840 0.80148 -0.42147 37 3PX 0.67154 0.13348 -0.15272 -0.31694 -0.02063 38 3PY 0.65078 0.02307 -0.58143 0.31050 -0.33279 39 3PZ 1.45860 -0.65509 -0.10448 0.98663 -0.13453 40 4XX 0.02342 -0.03786 0.02419 0.01864 -0.00878 41 4YY -0.02318 0.00519 -0.06654 -0.02647 0.01673 42 4ZZ 0.02707 0.05427 0.03687 -0.00007 -0.00791 43 4XY -0.02865 0.01255 -0.03634 -0.01208 -0.01125 44 4XZ -0.02591 0.01193 0.00301 -0.00972 -0.01884 45 4YZ 0.00491 -0.00140 0.02492 -0.01341 0.01354 46 4 C 1S -0.00423 -0.02741 0.01106 0.00278 0.00150 47 2S 0.03665 0.15802 -0.09056 -0.01931 -0.21421 48 2PX 0.44410 -0.14778 0.10408 -0.52810 -0.14532 49 2PY -0.27039 -0.00839 -0.08175 -0.16919 0.08300 50 2PZ -0.19343 -0.03835 -0.05178 -0.28756 -0.07748 51 3S -0.28395 0.53475 0.55483 -0.23631 0.68815 52 3PX -1.76109 0.16771 -0.19964 1.46108 0.23076 53 3PY 1.12631 -0.41236 0.23447 0.90729 -0.27284 54 3PZ 1.14836 0.00276 0.22232 1.25943 0.15578 55 4XX -0.01208 -0.05669 0.00738 -0.00068 -0.03148 56 4YY 0.02301 0.07263 0.00056 0.01254 -0.01330 57 4ZZ -0.01971 0.00386 0.00274 -0.01611 0.02271 58 4XY 0.00129 -0.00782 0.00342 -0.01744 -0.00924 59 4XZ 0.03413 -0.05676 -0.02085 0.05664 -0.00040 60 4YZ -0.00517 0.03144 0.00385 -0.00880 -0.02777 61 5 C 1S 0.00423 -0.02741 -0.01106 -0.00279 0.00150 62 2S -0.03666 0.15803 0.09055 0.01930 -0.21404 63 2PX -0.44425 -0.14804 -0.10410 0.52794 -0.14561 64 2PY -0.27034 0.00847 -0.08174 -0.16918 -0.08293 65 2PZ 0.19344 -0.03852 0.05175 0.28757 -0.07726 66 3S 0.28391 0.53460 -0.55461 0.23685 0.68732 67 3PX 1.76137 0.16847 0.19969 -1.46076 0.23139 68 3PY 1.12610 0.41207 0.23456 0.90737 0.27291 69 3PZ -1.14834 0.00334 -0.22228 -1.25967 0.15517 70 4XX 0.01208 -0.05668 -0.00740 0.00064 -0.03147 71 4YY -0.02301 0.07262 -0.00056 -0.01252 -0.01328 72 4ZZ 0.01971 0.00385 -0.00273 0.01613 0.02268 73 4XY 0.00128 0.00782 0.00342 -0.01744 0.00927 74 4XZ -0.03412 -0.05675 0.02085 -0.05666 -0.00036 75 4YZ -0.00514 -0.03144 0.00385 -0.00880 0.02771 76 6 C 1S -0.00196 0.00721 0.00749 -0.00082 0.00287 77 2S 0.10214 0.10686 -0.08924 0.16332 0.10410 78 2PX 0.12944 0.06525 -0.00988 0.08908 -0.07349 79 2PY -0.17548 0.05041 -0.00830 -0.09115 -0.05735 80 2PZ 0.30212 0.03914 -0.01425 0.21703 -0.02470 81 3S -1.31989 -0.35578 0.73820 -0.80192 -0.42203 82 3PX -0.67127 0.13327 0.15262 0.31698 -0.02003 83 3PY 0.65011 -0.02334 -0.58148 0.31081 0.33031 84 3PZ -1.45867 -0.65470 0.10441 -0.98698 -0.13488 85 4XX -0.02342 -0.03784 -0.02419 -0.01866 -0.00868 86 4YY 0.02319 0.00517 0.06656 0.02648 0.01659 87 4ZZ -0.02708 0.05427 -0.03687 0.00008 -0.00781 88 4XY -0.02864 -0.01253 -0.03632 -0.01207 0.01123 89 4XZ 0.02591 0.01193 -0.00301 0.00972 -0.01887 90 4YZ 0.00490 0.00139 0.02490 -0.01343 -0.01349 91 7 H 1S 0.02203 0.18699 0.33077 -0.12625 -0.31015 92 2S 0.20950 0.14509 -1.68771 0.54882 1.02977 93 8 H 1S -0.02201 0.18699 -0.33077 0.12619 -0.31010 94 2S -0.20972 0.14504 1.68782 -0.54830 1.03004 95 9 H 1S -0.12859 -0.00657 -0.09350 -0.03807 0.09123 96 2S 0.41187 0.07207 0.03997 0.16146 -0.22122 97 10 H 1S -0.04814 -0.26688 0.07587 -0.13745 -0.10348 98 2S -0.75536 -0.00888 -0.30070 0.95982 0.01245 99 11 H 1S 0.04811 -0.26694 -0.07592 0.13728 -0.10360 100 2S 0.75546 -0.00849 0.30066 -0.95976 0.01328 101 12 H 1S 0.12854 -0.00661 0.09349 0.03817 0.09061 102 2S -0.41158 0.07220 -0.03988 -0.16179 -0.21890 103 13 H 1S 0.04190 -0.35024 0.07791 -0.18908 0.05208 104 2S -0.37863 0.12299 -0.04986 1.11139 -0.41121 105 14 H 1S -0.04185 -0.35033 -0.07797 0.18898 0.05196 106 2S 0.37846 0.12355 0.04982 -1.11150 -0.41125 107 15 C 1S 0.00555 0.01308 0.00608 0.01816 -0.01109 108 2S -0.01061 -0.08955 -0.07030 -0.16394 0.50825 109 2PX 0.16011 -0.04938 -0.02520 -0.00044 0.05726 110 2PY 0.21304 -0.00282 -0.25646 -0.16933 0.25810 111 2PZ 0.22335 0.06542 0.29132 0.28255 -0.26165 112 3S 0.49680 0.22582 -0.51308 -0.15098 -1.11373 113 3PX -0.46935 0.01214 0.26970 0.03939 -0.20855 114 3PY -0.67225 0.03763 1.14414 0.74944 -0.63852 115 3PZ -0.70173 -0.10883 -1.05128 -0.96496 0.65937 116 4XX 0.00820 0.04422 -0.01356 -0.03291 0.03613 117 4YY 0.03564 -0.02127 -0.04280 -0.02819 0.02241 118 4ZZ -0.02531 0.01332 0.01392 0.03296 0.01201 119 4XY 0.00249 -0.00437 0.00559 0.00750 -0.06111 120 4XZ 0.00363 -0.06526 -0.00797 -0.00125 0.00479 121 4YZ 0.01167 -0.03943 -0.01747 -0.02246 0.06382 122 16 C 1S -0.00555 0.01309 -0.00607 -0.01815 -0.01109 123 2S 0.01066 -0.08967 0.07032 0.16392 0.50814 124 2PX -0.16017 -0.04936 0.02513 0.00037 0.05719 125 2PY 0.21301 0.00292 -0.25651 -0.16937 -0.25807 126 2PZ -0.22345 0.06564 -0.29134 -0.28253 -0.26171 127 3S -0.49678 0.22580 0.51299 0.15105 -1.11338 128 3PX 0.46946 0.01217 -0.26959 -0.03930 -0.20835 129 3PY -0.67220 -0.03812 1.14435 0.74959 0.63875 130 3PZ 0.70201 -0.10958 1.05116 0.96486 0.65960 131 4XX -0.00819 0.04420 0.01357 0.03293 0.03613 132 4YY -0.03563 -0.02127 0.04279 0.02818 0.02239 133 4ZZ 0.02529 0.01331 -0.01391 -0.03295 0.01202 134 4XY 0.00252 0.00436 0.00557 0.00749 0.06109 135 4XZ -0.00362 -0.06525 0.00795 0.00121 0.00478 136 4YZ 0.01168 0.03945 -0.01748 -0.02245 -0.06383 137 17 C 1S 0.00000 -0.03053 0.00000 -0.00001 0.01444 138 2S -0.00001 -0.59665 -0.00008 -0.00018 -0.09402 139 2PX 0.00009 -0.17589 0.00001 -0.00003 0.01052 140 2PY 0.01730 0.00000 0.01738 -0.05015 0.00001 141 2PZ 0.00006 -0.18804 -0.00001 -0.00007 -0.07999 142 3S 0.00005 1.37840 0.00019 0.00042 0.35976 143 3PX -0.00012 0.66859 -0.00003 0.00015 0.14496 144 3PY -0.02805 0.00000 -0.07680 0.08516 -0.00007 145 3PZ -0.00018 0.38163 -0.00002 0.00009 -0.06879 146 4XX 0.00002 0.03378 0.00000 0.00001 0.00603 147 4YY 0.00001 -0.03079 -0.00001 -0.00001 0.02716 148 4ZZ -0.00002 -0.08749 0.00000 -0.00002 -0.00004 149 4XY 0.00196 0.00000 0.00516 -0.02281 0.00001 150 4XZ 0.00001 -0.00031 0.00000 0.00000 0.04129 151 4YZ 0.01320 -0.00001 0.00649 0.01568 0.00001 152 18 H 1S 0.08095 0.10630 -0.17389 -0.29654 -0.25831 153 2S 0.10091 -0.29710 1.03340 1.01078 1.13479 154 19 H 1S -0.00005 -0.26659 0.00001 -0.00001 0.15196 155 2S 0.00020 -0.39438 -0.00003 -0.00017 -0.15729 156 20 H 1S -0.08101 0.10619 0.17394 0.29661 -0.25827 157 2S -0.10075 -0.29647 -1.03342 -1.01088 1.13468 158 21 O 1S -0.00236 0.00789 -0.00257 -0.00554 0.01244 159 2S 0.06279 -0.25676 -0.07324 -0.04133 0.02686 160 2PX 0.06070 0.11492 -0.02351 -0.03454 0.04234 161 2PY 0.04014 -0.16468 -0.01478 0.06037 -0.12120 162 2PZ 0.06621 -0.17193 -0.01509 -0.05714 0.02555 163 3S -0.00328 0.07238 0.34688 0.21179 -0.26316 164 3PX 0.04193 -0.21824 0.09145 0.12901 -0.10912 165 3PY -0.00223 0.33368 -0.07955 -0.14754 0.35044 166 3PZ 0.01079 0.08124 0.06607 0.10999 -0.06764 167 4XX 0.02113 -0.09697 -0.02558 0.00548 0.02672 168 4YY 0.00189 -0.08517 -0.00191 -0.01520 -0.03001 169 4ZZ 0.02922 -0.06050 -0.03115 -0.02676 0.02918 170 4XY 0.00181 -0.04622 -0.02084 -0.02519 0.00422 171 4XZ -0.01734 0.02519 0.00441 0.02155 -0.01473 172 4YZ -0.00596 0.01659 0.00429 0.00000 -0.01251 173 22 O 1S 0.00236 0.00788 0.00257 0.00554 0.01244 174 2S -0.06278 -0.25679 0.07317 0.04119 0.02681 175 2PX -0.06071 0.11489 0.02353 0.03459 0.04241 176 2PY 0.04021 0.16461 -0.01475 0.06048 0.12124 177 2PZ -0.06621 -0.17196 0.01506 0.05704 0.02561 178 3S 0.00318 0.07254 -0.34678 -0.21171 -0.26318 179 3PX -0.04193 -0.21815 -0.09146 -0.12911 -0.10921 180 3PY -0.00234 -0.33356 -0.07960 -0.14775 -0.35052 181 3PZ -0.01078 0.08134 -0.06606 -0.10994 -0.06770 182 4XX -0.02114 -0.09697 0.02555 -0.00553 0.02672 183 4YY -0.00190 -0.08519 0.00190 0.01515 -0.03002 184 4ZZ -0.02919 -0.06050 0.03113 0.02671 0.02914 185 4XY 0.00182 0.04624 -0.02083 -0.02517 -0.00423 186 4XZ 0.01733 0.02519 -0.00440 -0.02154 -0.01471 187 4YZ -0.00595 -0.01658 0.00429 -0.00001 0.01252 188 23 H 1S 0.00011 0.03470 -0.00001 0.00002 0.07702 189 2S -0.00021 -0.04123 -0.00007 -0.00004 -0.07069 96 97 98 99 100 V V V V V Eigenvalues -- 0.88447 0.88520 0.88709 0.89806 0.91380 1 1 C 1S -0.01241 0.00120 -0.00702 -0.00840 -0.00499 2 2S -0.10188 -0.10153 0.11930 0.22267 -0.10196 3 2PX 0.22112 0.18574 0.33390 0.08974 -0.06203 4 2PY 0.10542 -0.11004 -0.16574 0.19114 -0.06321 5 2PZ -0.25806 -0.20207 -0.27805 -0.25495 -0.00518 6 3S 0.11540 1.06205 -0.04705 -0.90095 0.45958 7 3PX -0.59139 -1.30033 -1.38118 -0.31175 -0.05062 8 3PY -0.27484 0.62380 1.08347 -0.73591 0.14524 9 3PZ 0.64385 1.23183 1.13482 0.67340 0.09032 10 4XX -0.00067 0.02082 0.02330 0.04774 0.01921 11 4YY -0.02589 -0.02125 -0.01017 -0.00915 -0.01482 12 4ZZ 0.02268 0.02074 0.01901 -0.00776 -0.02187 13 4XY -0.03459 0.00805 -0.03021 -0.00223 0.02178 14 4XZ 0.02760 -0.03849 -0.00099 0.00092 -0.00507 15 4YZ 0.03845 -0.00391 0.02878 -0.00357 0.01491 16 2 C 1S -0.01241 -0.00109 0.00705 -0.00841 -0.00499 17 2S -0.10091 0.10318 -0.11922 0.22273 -0.10205 18 2PX 0.21864 -0.18779 -0.33432 0.08990 -0.06205 19 2PY -0.10683 -0.10921 -0.16546 -0.19110 0.06328 20 2PZ -0.25547 0.20434 0.27854 -0.25507 -0.00516 21 3S 0.10380 -1.06438 0.04707 -0.90076 0.45970 22 3PX -0.57545 1.30584 1.38228 -0.31261 -0.05061 23 3PY 0.28290 0.62135 1.08270 0.73550 -0.14564 24 3PZ 0.62893 -1.23754 -1.13601 0.67399 0.09031 25 4XX -0.00091 -0.02078 -0.02329 0.04776 0.01920 26 4YY -0.02567 0.02155 0.01022 -0.00916 -0.01483 27 4ZZ 0.02243 -0.02095 -0.01906 -0.00775 -0.02187 28 4XY 0.03464 0.00778 -0.03029 0.00223 -0.02178 29 4XZ 0.02800 0.03822 0.00095 0.00091 -0.00507 30 4YZ -0.03844 -0.00357 0.02884 0.00357 -0.01491 31 3 C 1S 0.00194 -0.02132 0.02364 0.01638 0.00617 32 2S -0.17238 0.37403 -0.21106 -0.23063 -0.11131 33 2PX 0.05434 -0.12825 -0.11729 0.05377 -0.01994 34 2PY 0.20528 -0.61829 0.14307 0.23590 0.26380 35 2PZ -0.04278 0.12083 0.21354 0.06367 -0.02664 36 3S -0.05756 0.01186 1.22541 0.36603 0.31473 37 3PX -0.17368 0.88450 0.94721 0.22957 -0.03568 38 3PY -0.70107 1.86574 -0.13916 -0.79215 -0.44721 39 3PZ 0.05325 -0.94091 -1.13355 -0.41049 0.33480 40 4XX -0.02009 0.06453 -0.01703 -0.05979 -0.03339 41 4YY 0.00870 -0.07698 0.04764 0.01930 0.04419 42 4ZZ -0.02878 0.06055 -0.02167 0.01067 -0.02952 43 4XY -0.00791 0.03114 0.04835 0.01334 -0.00571 44 4XZ 0.02279 -0.02815 -0.00811 0.03226 0.00736 45 4YZ 0.03248 -0.05440 -0.02200 -0.00043 0.01765 46 4 C 1S -0.00450 -0.00099 0.00613 -0.00793 0.01274 47 2S -0.25266 0.11132 -0.07379 0.11568 0.04844 48 2PX -0.16313 -0.01551 0.31254 0.45771 0.26057 49 2PY 0.05526 0.04213 0.17674 0.02618 0.05500 50 2PZ -0.21007 0.24168 0.06603 0.10685 -0.08721 51 3S 0.65753 -0.52529 0.30508 0.28235 -0.28247 52 3PX 0.12365 0.05280 -0.62392 -0.85898 -0.44201 53 3PY -0.09891 -0.61022 -0.91028 -0.16103 0.14789 54 3PZ 0.23346 -0.89717 -0.51139 -0.35035 0.06815 55 4XX -0.02796 0.01898 0.02321 0.00415 0.02411 56 4YY -0.04040 0.00692 -0.01679 0.03685 -0.02466 57 4ZZ 0.01946 -0.02106 -0.00672 -0.01719 0.01581 58 4XY -0.06979 -0.01101 0.01410 0.01025 0.01551 59 4XZ 0.01375 0.00989 -0.03612 -0.07603 -0.01094 60 4YZ -0.05857 0.04911 -0.00008 -0.00331 -0.02980 61 5 C 1S -0.00449 0.00104 -0.00613 -0.00793 0.01274 62 2S -0.25376 -0.10885 0.07423 0.11569 0.04847 63 2PX -0.16359 0.01727 -0.31206 0.45772 0.26043 64 2PY -0.05458 0.04260 0.17689 -0.02627 -0.05503 65 2PZ -0.21279 -0.23949 -0.06571 0.10701 -0.08723 66 3S 0.66282 0.51915 -0.30630 0.28226 -0.28241 67 3PX 0.12459 -0.05414 0.62331 -0.85873 -0.44175 68 3PY 0.09113 -0.61082 -0.91053 0.16159 -0.14771 69 3PZ 0.24369 0.89474 0.51108 -0.35106 0.06817 70 4XX -0.02820 -0.01871 -0.02314 0.00418 0.02409 71 4YY -0.04044 -0.00648 0.01685 0.03685 -0.02465 72 4ZZ 0.01968 0.02085 0.00667 -0.01723 0.01583 73 4XY 0.06969 -0.01177 0.01399 -0.01026 -0.01551 74 4XZ 0.01371 -0.01007 0.03608 -0.07604 -0.01091 75 4YZ 0.05911 0.04851 -0.00018 0.00328 0.02981 76 6 C 1S 0.00214 0.02131 -0.02364 0.01638 0.00617 77 2S -0.17610 -0.37214 0.21121 -0.23055 -0.11130 78 2PX 0.05583 0.12757 0.11733 0.05372 -0.02005 79 2PY -0.21170 -0.61631 0.14335 -0.23569 -0.26383 80 2PZ -0.04435 -0.12026 -0.21348 0.06384 -0.02658 81 3S -0.05953 -0.01165 -1.22517 0.36623 0.31479 82 3PX -0.18441 -0.88251 -0.94697 0.23005 -0.03537 83 3PY 0.72096 1.85935 -0.13987 0.79141 0.44735 84 3PZ 0.06464 0.93967 1.13354 -0.41146 0.33451 85 4XX -0.02074 -0.06434 0.01708 -0.05978 -0.03338 86 4YY 0.00944 0.07688 -0.04768 0.01928 0.04419 87 4ZZ -0.02940 -0.06023 0.02173 0.01069 -0.02952 88 4XY 0.00832 0.03108 0.04833 -0.01335 0.00573 89 4XZ 0.02309 0.02788 0.00808 0.03227 0.00734 90 4YZ -0.03310 -0.05409 -0.02193 0.00045 -0.01766 91 7 H 1S -0.17000 -0.02045 -0.15768 0.01069 0.02067 92 2S 0.72517 0.47092 0.73450 0.78992 -0.07328 93 8 H 1S -0.16955 0.02188 0.15808 0.01061 0.02072 94 2S 0.71900 -0.47697 -0.73582 0.79036 -0.07350 95 9 H 1S 0.12814 -0.40024 0.18884 0.23005 0.27824 96 2S -0.56945 1.60725 -0.50436 -0.77196 -0.58695 97 10 H 1S -0.21810 0.04781 0.24290 0.08317 0.20419 98 2S 0.08819 0.21032 -0.71022 -0.71799 -0.26954 99 11 H 1S -0.21899 -0.04555 -0.24249 0.08332 0.20406 100 2S 0.08738 -0.21142 0.70986 -0.71798 -0.26929 101 12 H 1S 0.13215 0.39904 -0.18910 0.22994 0.27826 102 2S -0.58595 -1.60178 0.50522 -0.77147 -0.58699 103 13 H 1S 0.31840 0.01425 0.13399 -0.28639 0.11484 104 2S -0.63762 -0.36677 -0.35471 0.78175 0.15387 105 14 H 1S 0.31791 -0.01774 -0.13458 -0.28633 0.11476 106 2S -0.63278 0.37337 0.35605 0.78158 0.15416 107 15 C 1S 0.00218 -0.00503 0.00754 0.00499 0.00012 108 2S -0.38789 -0.08080 -0.24984 -0.04370 -0.02170 109 2PX 0.07926 -0.03212 0.00783 -0.06975 -0.09948 110 2PY -0.17721 -0.06542 -0.09084 -0.09674 -0.06940 111 2PZ 0.28453 -0.02380 0.37519 -0.00111 0.07444 112 3S 0.95630 0.40019 0.66054 0.07916 0.08829 113 3PX -0.02992 0.06382 0.00003 0.17629 0.23660 114 3PY 0.45488 -0.18406 0.25448 0.22494 0.08170 115 3PZ -0.50712 0.12423 -1.04801 -0.11539 -0.15177 116 4XX -0.02987 -0.00445 -0.03128 -0.00714 -0.01454 117 4YY -0.01584 -0.00204 -0.01784 0.01745 0.00753 118 4ZZ -0.01388 0.00107 0.01030 -0.02253 0.00086 119 4XY 0.04691 0.00582 0.00206 0.00814 0.01544 120 4XZ -0.02052 -0.00492 -0.01019 0.02425 -0.03478 121 4YZ -0.06443 0.00525 -0.02102 0.02712 0.00868 122 16 C 1S 0.00222 0.00499 -0.00753 0.00498 0.00012 123 2S -0.38665 0.08554 0.25013 -0.04374 -0.02177 124 2PX 0.07960 0.03132 -0.00803 -0.06978 -0.09946 125 2PY 0.17645 -0.06762 -0.09100 0.09685 0.06938 126 2PZ 0.28420 0.02042 -0.37553 -0.00107 0.07445 127 3S 0.95091 -0.41178 -0.66134 0.07933 0.08832 128 3PX -0.03065 -0.06372 0.00026 0.17631 0.23662 129 3PY -0.45661 -0.17844 0.25492 -0.22508 -0.08168 130 3PZ -0.50690 -0.11794 1.04845 -0.11538 -0.15200 131 4XX -0.02979 0.00482 0.03130 -0.00715 -0.01455 132 4YY -0.01577 0.00224 0.01786 0.01743 0.00752 133 4ZZ -0.01391 -0.00091 -0.01030 -0.02250 0.00085 134 4XY -0.04684 0.00638 0.00208 -0.00814 -0.01544 135 4XZ -0.02043 0.00516 0.01022 0.02423 -0.03476 136 4YZ 0.06445 0.00448 -0.02110 -0.02712 -0.00869 137 17 C 1S -0.00137 0.00001 -0.00001 -0.01679 0.00572 138 2S 0.11465 -0.00061 0.00000 0.34570 -0.95910 139 2PX -0.15841 0.00084 0.00012 0.02429 0.45053 140 2PY 0.00012 0.01375 0.05810 0.00001 -0.00001 141 2PZ -0.09602 0.00051 0.00015 0.31346 -0.24953 142 3S -0.37787 0.00207 -0.00001 -0.90504 2.60466 143 3PX 0.29776 -0.00155 -0.00037 -0.21021 -0.67176 144 3PY -0.00011 0.00293 -0.18100 0.00000 -0.00004 145 3PZ 0.50342 -0.00279 -0.00045 -0.63956 0.15419 146 4XX 0.00018 0.00000 0.00000 0.01000 -0.01693 147 4YY -0.02877 0.00017 0.00002 0.05329 -0.06138 148 4ZZ 0.02663 -0.00014 -0.00003 -0.06104 0.01437 149 4XY 0.00000 -0.00193 0.01272 0.00000 0.00000 150 4XZ -0.04081 0.00024 0.00002 -0.00318 0.00558 151 4YZ -0.00008 -0.01884 0.01643 -0.00001 0.00001 152 18 H 1S 0.24875 -0.01081 -0.27872 -0.07528 -0.00266 153 2S -0.92186 -0.03557 0.95999 -0.06902 -0.14637 154 19 H 1S -0.00457 0.00007 -0.00009 -0.39986 0.39479 155 2S -0.32292 0.00175 0.00046 1.09946 -0.93435 156 20 H 1S 0.24921 0.00779 0.27846 -0.07540 -0.00262 157 2S -0.92273 0.04688 -0.95919 -0.06886 -0.14632 158 21 O 1S -0.00685 0.00098 -0.00074 -0.00210 -0.00072 159 2S 0.00142 -0.05294 -0.03012 0.01588 -0.14997 160 2PX -0.03429 0.01040 -0.04320 -0.03439 -0.00859 161 2PY 0.08582 -0.05110 0.00114 0.07913 -0.21783 162 2PZ -0.00085 0.01224 -0.07996 0.00878 0.02313 163 3S 0.09140 0.03866 0.20302 0.09980 0.12771 164 3PX -0.00551 -0.02914 0.07830 0.10960 0.15095 165 3PY -0.23148 0.09086 -0.01162 -0.19099 0.31817 166 3PZ 0.02339 -0.02386 0.18140 0.02400 -0.09422 167 4XX -0.01646 -0.00966 -0.01002 0.01990 -0.04632 168 4YY 0.04402 -0.01042 0.00335 -0.01378 -0.03799 169 4ZZ -0.02366 -0.02923 -0.01237 0.02539 -0.07804 170 4XY -0.00021 0.00687 -0.01241 0.01134 -0.02722 171 4XZ 0.01935 0.00918 0.00560 -0.01338 0.01233 172 4YZ 0.01468 0.00498 0.00057 -0.02860 0.02707 173 22 O 1S -0.00686 -0.00089 0.00074 -0.00210 -0.00072 174 2S 0.00201 0.05298 0.03014 0.01581 -0.14995 175 2PX -0.03436 -0.00997 0.04323 -0.03443 -0.00859 176 2PY -0.08636 -0.05011 0.00111 -0.07908 0.21780 177 2PZ -0.00087 -0.01216 0.07997 0.00873 0.02312 178 3S 0.09072 -0.03993 -0.20296 0.09989 0.12773 179 3PX -0.00527 0.02906 -0.07821 0.10959 0.15103 180 3PY 0.23244 0.08808 -0.01162 0.19093 -0.31812 181 3PZ 0.02336 0.02349 -0.18141 0.02406 -0.09423 182 4XX -0.01634 0.00988 0.01004 0.01988 -0.04630 183 4YY 0.04411 0.00992 -0.00338 -0.01378 -0.03801 184 4ZZ -0.02334 0.02953 0.01241 0.02535 -0.07803 185 4XY 0.00027 0.00686 -0.01241 -0.01134 0.02722 186 4XZ 0.01925 -0.00942 -0.00563 -0.01337 0.01233 187 4YZ -0.01464 0.00516 0.00059 0.02860 -0.02707 188 23 H 1S -0.05150 0.00027 -0.00004 -0.12147 0.34716 189 2S 0.41040 -0.00220 -0.00028 0.03982 -1.26464 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94028 0.95122 1.00797 1.01440 1 1 C 1S -0.00092 0.00627 0.00337 -0.01326 -0.01534 2 2S 0.33658 -0.25511 -0.25448 -0.46591 -0.49556 3 2PX 0.00597 -0.10589 0.04301 -0.12725 0.10285 4 2PY 0.06945 -0.08038 -0.27283 0.27568 -0.19485 5 2PZ -0.04208 0.18663 -0.06740 0.14919 0.07566 6 3S -1.22585 0.00926 0.85479 1.85073 1.67570 7 3PX 0.12597 0.23165 -0.91456 1.13468 -0.08750 8 3PY -0.46913 -0.26414 2.07370 -2.34344 0.98812 9 3PZ -0.05996 -0.30506 0.84455 -1.23811 -0.24902 10 4XX 0.00622 -0.01926 0.00076 -0.02104 -0.01978 11 4YY 0.01669 -0.04813 -0.03744 0.02623 -0.02332 12 4ZZ 0.02344 0.03339 0.01378 -0.06152 -0.02421 13 4XY 0.01125 0.02313 -0.01311 -0.00546 0.00855 14 4XZ 0.00244 -0.03611 -0.03192 0.06789 0.02814 15 4YZ -0.00738 -0.08452 0.01242 0.03103 0.05322 16 2 C 1S 0.00092 0.00627 -0.00337 0.01327 -0.01534 17 2S -0.33673 -0.25488 0.25454 0.46631 -0.49558 18 2PX -0.00602 -0.10591 -0.04304 0.12724 0.10285 19 2PY 0.06950 0.08030 -0.27281 0.27555 0.19479 20 2PZ 0.04219 0.18661 0.06742 -0.14919 0.07568 21 3S 1.22585 0.00854 -0.85459 -1.85227 1.67571 22 3PX -0.12588 0.23197 0.91470 -1.13461 -0.08726 23 3PY -0.46898 0.26492 2.07333 -2.34255 -0.98778 24 3PZ 0.05979 -0.30542 -0.84477 1.23820 -0.24910 25 4XX -0.00623 -0.01926 -0.00076 0.02103 -0.01978 26 4YY -0.01672 -0.04808 0.03746 -0.02618 -0.02333 27 4ZZ -0.02343 0.03337 -0.01379 0.06153 -0.02422 28 4XY 0.01123 -0.02315 -0.01309 -0.00550 -0.00855 29 4XZ -0.00246 -0.03609 0.03193 -0.06790 0.02815 30 4YZ -0.00734 0.08454 0.01238 0.03108 -0.05322 31 3 C 1S -0.00660 -0.00250 0.01119 0.00773 0.00070 32 2S -0.19128 -0.44868 -0.08961 0.43168 -0.03822 33 2PX 0.19667 -0.04244 -0.30455 -0.04082 0.10261 34 2PY 0.04374 0.38619 0.15208 -0.08632 0.05201 35 2PZ -0.10031 0.01492 0.18355 -0.09749 -0.04435 36 3S 0.45017 1.17956 1.33070 -2.11404 -0.29559 37 3PX -0.90146 0.28418 1.62825 -0.82918 -0.60288 38 3PY -0.21393 -0.81419 -0.13539 0.22293 0.44545 39 3PZ 0.83526 -0.55118 -1.55427 0.49911 0.59821 40 4XX -0.03644 -0.04930 -0.00152 -0.04641 -0.04200 41 4YY -0.04183 0.00234 0.02674 0.08329 0.09382 42 4ZZ 0.04565 -0.02308 -0.00242 -0.00312 -0.06592 43 4XY 0.00983 0.02777 -0.01681 0.05921 -0.03020 44 4XZ 0.02715 0.01992 -0.07267 0.00966 -0.02948 45 4YZ 0.01717 -0.00142 -0.01103 0.04279 0.04314 46 4 C 1S -0.02678 -0.02132 -0.01203 0.00231 0.00032 47 2S 0.57981 -0.17156 0.32947 0.23154 0.47042 48 2PX 0.06461 -0.12021 -0.18182 -0.07888 -0.05692 49 2PY -0.27476 0.03064 0.00188 -0.01395 -0.05720 50 2PZ 0.22351 -0.13501 0.13694 0.09024 0.24279 51 3S -1.42029 0.73764 -0.29097 -0.85151 -1.37532 52 3PX -0.13382 0.30689 0.09384 0.66675 0.11453 53 3PY 1.15228 -0.16462 -0.81310 -0.22240 0.14846 54 3PZ 0.07726 0.05170 -0.71930 -0.15326 -0.08701 55 4XX -0.00370 -0.03288 -0.06412 0.02515 -0.07380 56 4YY 0.04817 0.00040 0.01241 0.00870 0.07116 57 4ZZ 0.00404 -0.01708 0.09211 -0.00713 0.07063 58 4XY 0.00637 -0.05406 -0.03009 0.02345 0.03571 59 4XZ -0.06432 0.00480 0.02237 -0.07107 -0.00549 60 4YZ 0.01593 0.01515 0.00660 0.00040 -0.03398 61 5 C 1S 0.02677 -0.02133 0.01204 -0.00231 0.00032 62 2S -0.57987 -0.17127 -0.32954 -0.23131 0.47029 63 2PX -0.06463 -0.12021 0.18185 0.07879 -0.05694 64 2PY -0.27482 -0.03053 0.00183 -0.01388 0.05723 65 2PZ -0.22351 -0.13488 -0.13697 -0.09015 0.24269 66 3S 1.42064 0.73680 0.29086 0.85107 -1.37504 67 3PX 0.13395 0.30720 -0.09396 -0.66655 0.11427 68 3PY 1.15239 0.16408 -0.81311 -0.22247 -0.14879 69 3PZ -0.07740 0.05170 0.71948 0.15307 -0.08660 70 4XX 0.00367 -0.03285 0.06415 -0.02518 -0.07382 71 4YY -0.04816 0.00042 -0.01243 -0.00867 0.07117 72 4ZZ -0.00404 -0.01710 -0.09213 0.00716 0.07062 73 4XY 0.00639 0.05405 -0.03011 0.02350 -0.03570 74 4XZ 0.06433 0.00472 -0.02233 0.07108 -0.00546 75 4YZ 0.01593 -0.01516 0.00659 0.00038 0.03399 76 6 C 1S 0.00660 -0.00250 -0.01119 -0.00773 0.00069 77 2S 0.19108 -0.44868 0.08967 -0.43197 -0.03825 78 2PX -0.19671 -0.04228 0.30456 0.04070 0.10257 79 2PY 0.04362 -0.38613 0.15202 -0.08634 -0.05208 80 2PZ 0.10030 0.01494 -0.18359 0.09758 -0.04444 81 3S -0.44952 1.17912 -1.33093 2.11538 -0.29559 82 3PX 0.90161 0.28327 -1.62835 0.82970 -0.60301 83 3PY -0.21390 0.81405 -0.13494 0.22280 -0.44514 84 3PZ -0.83549 -0.55080 1.55458 -0.49976 0.59884 85 4XX 0.03642 -0.04933 0.00153 0.04643 -0.04198 86 4YY 0.04184 0.00232 -0.02674 -0.08332 0.09379 87 4ZZ -0.04566 -0.02306 0.00243 0.00309 -0.06593 88 4XY 0.00981 -0.02779 -0.01679 0.05920 0.03021 89 4XZ -0.02714 0.01996 0.07267 -0.00969 -0.02949 90 4YZ 0.01716 0.00139 -0.01103 0.04281 -0.04317 91 7 H 1S -0.03552 0.32975 0.13424 -0.22533 -0.25404 92 2S 0.32547 -0.57753 -0.29808 -0.22921 -0.46502 93 8 H 1S 0.03570 0.32967 -0.13432 0.22539 -0.25407 94 2S -0.32584 -0.57727 0.29818 0.22935 -0.46509 95 9 H 1S -0.02885 0.19358 0.14246 0.13038 0.39317 96 2S -0.14806 -0.96791 -0.38204 0.15618 -0.14106 97 10 H 1S -0.22165 -0.23265 -0.43738 0.12784 -0.24016 98 2S 0.50229 0.26405 0.59428 0.23996 0.59870 99 11 H 1S 0.22154 -0.23263 0.43752 -0.12807 -0.24022 100 2S -0.50224 0.26433 -0.59436 -0.23929 0.59857 101 12 H 1S 0.02892 0.19354 -0.14248 -0.13041 0.39313 102 2S 0.14771 -0.96784 0.38207 -0.15639 -0.14112 103 13 H 1S 0.50830 -0.05363 0.05890 0.23791 -0.19742 104 2S -1.05460 -0.35784 -0.10111 -0.24311 0.44607 105 14 H 1S -0.50835 -0.05331 -0.05876 -0.23798 -0.19754 106 2S 1.05449 -0.35839 0.10102 0.24322 0.44631 107 15 C 1S -0.00270 -0.01083 0.00758 -0.01582 0.00960 108 2S 0.10722 0.13803 -0.13116 -0.81388 0.22053 109 2PX -0.06096 0.16643 0.02462 -0.07810 0.09908 110 2PY -0.19479 0.15643 0.10341 0.03335 -0.02812 111 2PZ -0.04514 -0.26769 0.05776 0.15583 -0.01282 112 3S -0.21014 -0.52827 0.06245 2.52055 -0.45036 113 3PX -0.08627 -0.23842 0.23144 0.17184 -0.29562 114 3PY 0.48057 -0.37860 -0.16725 -0.52520 -0.13363 115 3PZ 0.86799 0.52082 -0.70195 -0.65627 0.06588 116 4XX -0.00888 0.02848 -0.01588 -0.03440 -0.02802 117 4YY -0.01794 0.00038 0.00433 -0.01008 0.03102 118 4ZZ 0.04427 -0.01223 -0.01946 -0.05310 0.02127 119 4XY 0.00089 0.05106 -0.00013 -0.00126 -0.05780 120 4XZ -0.05257 0.01034 0.03498 0.04569 0.03846 121 4YZ -0.02779 0.04390 0.02376 0.00560 -0.03691 122 16 C 1S 0.00269 -0.01084 -0.00758 0.01582 0.00961 123 2S -0.10707 0.13806 0.13111 0.81393 0.22050 124 2PX 0.06108 0.16636 -0.02467 0.07804 0.09897 125 2PY -0.19490 -0.15632 0.10343 0.03331 0.02803 126 2PZ 0.04500 -0.26770 -0.05768 -0.15584 -0.01286 127 3S 0.20964 -0.52840 -0.06216 -2.52055 -0.44983 128 3PX 0.08607 -0.23830 -0.23134 -0.17181 -0.29558 129 3PY 0.48069 0.37826 -0.16723 -0.52510 0.13421 130 3PZ -0.86779 0.52122 0.70191 0.65645 0.06627 131 4XX 0.00890 0.02847 0.01588 0.03441 -0.02802 132 4YY 0.01794 0.00035 -0.00433 0.01008 0.03104 133 4ZZ -0.04428 -0.01220 0.01946 0.05311 0.02128 134 4XY 0.00086 -0.05106 -0.00011 -0.00127 0.05781 135 4XZ 0.05258 0.01032 -0.03500 -0.04569 0.03840 136 4YZ -0.02785 -0.04388 0.02379 0.00558 0.03691 137 17 C 1S 0.00000 0.00221 0.00000 0.00000 0.03071 138 2S 0.00007 -0.06419 -0.00015 -0.00009 0.54797 139 2PX -0.00007 -0.13763 0.00006 0.00006 -0.00743 140 2PY 0.01818 -0.00001 -0.11485 -0.01185 -0.00007 141 2PZ 0.00003 0.00195 -0.00004 -0.00004 -0.00333 142 3S -0.00024 -0.06924 0.00043 0.00022 -1.12064 143 3PX 0.00003 -0.08488 0.00000 -0.00019 -0.02999 144 3PY -0.12160 0.00010 0.44942 -0.05069 0.00021 145 3PZ 0.00007 0.31926 0.00001 0.00007 -0.07542 146 4XX 0.00000 -0.01126 0.00000 -0.00003 -0.00420 147 4YY -0.00001 -0.05705 -0.00001 -0.00002 0.05968 148 4ZZ 0.00001 0.04841 -0.00001 0.00002 0.04957 149 4XY -0.04029 0.00000 -0.04885 0.01242 0.00000 150 4XZ -0.00001 -0.02229 0.00001 0.00003 0.00585 151 4YZ -0.02863 0.00001 -0.01800 0.01847 0.00003 152 18 H 1S -0.27740 -0.18576 0.14093 0.02200 0.14029 153 2S -0.01052 0.70136 0.15895 0.71355 0.12632 154 19 H 1S -0.00002 0.09050 0.00003 0.00014 0.13743 155 2S 0.00001 -0.37424 -0.00014 -0.00030 0.11266 156 20 H 1S 0.27726 -0.18585 -0.14089 -0.02201 0.14016 157 2S 0.01104 0.70138 -0.15916 -0.71348 0.12620 158 21 O 1S 0.00954 -0.00331 -0.00861 -0.00800 -0.00260 159 2S 0.01623 0.02252 0.14153 -0.09455 0.01540 160 2PX 0.13675 -0.00537 0.10093 0.01818 -0.06740 161 2PY -0.01923 0.14676 0.11237 0.05910 -0.12824 162 2PZ 0.04501 0.05080 0.21543 0.06367 -0.01942 163 3S -0.33826 -0.02729 -0.05001 0.15620 0.13134 164 3PX -0.38646 -0.03409 0.11470 -0.00534 0.10972 165 3PY 0.05700 -0.16087 -0.18453 -0.08463 0.12243 166 3PZ 0.00655 -0.08086 -0.32913 -0.00428 0.04923 167 4XX 0.01964 0.00600 0.07372 -0.04055 0.00231 168 4YY 0.03570 0.02168 0.00348 -0.06418 -0.00337 169 4ZZ -0.03842 0.00237 0.02751 0.00580 0.00199 170 4XY -0.01736 0.00598 0.00550 0.01223 0.04023 171 4XZ 0.00832 0.02935 -0.01716 0.04138 -0.00381 172 4YZ 0.00036 0.02006 -0.00113 -0.02115 -0.01879 173 22 O 1S -0.00954 -0.00331 0.00861 0.00801 -0.00260 174 2S -0.01622 0.02248 -0.14155 0.09463 0.01517 175 2PX -0.13678 -0.00534 -0.10084 -0.01815 -0.06723 176 2PY -0.01933 -0.14675 0.11242 0.05905 0.12844 177 2PZ -0.04498 0.05081 -0.21543 -0.06379 -0.01943 178 3S 0.33829 -0.02736 0.04991 -0.15634 0.13179 179 3PX 0.38649 -0.03427 -0.11483 0.00528 0.10938 180 3PY 0.05710 0.16086 -0.18462 -0.08454 -0.12278 181 3PZ -0.00659 -0.08083 0.32912 0.00449 0.04926 182 4XX -0.01964 0.00598 -0.07373 0.04060 0.00224 183 4YY -0.03569 0.02169 -0.00350 0.06419 -0.00341 184 4ZZ 0.03842 0.00235 -0.02752 -0.00578 0.00187 185 4XY -0.01738 -0.00596 0.00553 0.01221 -0.04023 186 4XZ -0.00831 0.02936 0.01715 -0.04139 -0.00379 187 4YZ 0.00036 -0.02006 -0.00113 -0.02119 0.01879 188 23 H 1S -0.00007 -0.15610 0.00007 0.00000 0.00086 189 2S 0.00014 0.13940 -0.00017 -0.00013 0.32789 106 107 108 109 110 V V V V V Eigenvalues -- 1.02297 1.02719 1.09204 1.09917 1.11414 1 1 C 1S -0.00452 -0.01302 0.00844 0.01557 -0.01728 2 2S -0.29742 -0.43553 0.29784 0.56376 -0.48822 3 2PX -0.02350 -0.00627 -0.01868 -0.08124 0.10469 4 2PY 0.00018 -0.15770 -0.03455 -0.01713 0.00860 5 2PZ -0.01075 0.05178 0.01716 0.12158 0.00908 6 3S 1.19534 1.77549 -0.82368 -1.78051 0.98504 7 3PX -0.09711 -0.19974 0.10674 0.69579 -0.27369 8 3PY 0.21640 0.73486 -0.17728 -0.14346 0.16492 9 3PZ 0.23027 0.11039 -0.03128 -0.70157 0.04996 10 4XX 0.00144 0.00942 -0.00585 -0.00602 -0.04631 11 4YY -0.00554 -0.04073 0.00474 0.09240 -0.05730 12 4ZZ -0.02816 -0.03214 0.03384 -0.01824 0.05689 13 4XY -0.00583 -0.01956 0.00350 0.08273 -0.01824 14 4XZ 0.00395 0.00928 -0.01785 -0.01965 0.02810 15 4YZ 0.01053 0.04150 -0.00539 0.01692 -0.01911 16 2 C 1S 0.00453 -0.01301 -0.00842 0.01557 -0.01728 17 2S 0.29775 -0.43490 -0.29704 0.56377 -0.48823 18 2PX 0.02356 -0.00616 0.01857 -0.08129 0.10467 19 2PY 0.00009 0.15784 -0.03453 0.01715 -0.00862 20 2PZ 0.01072 0.05169 -0.01703 0.12165 0.00910 21 3S -1.19668 1.77296 0.82144 -1.78002 0.98506 22 3PX 0.09738 -0.20040 -0.10587 0.69635 -0.27378 23 3PY 0.21664 -0.73591 -0.17718 0.14409 -0.16459 24 3PZ -0.23062 0.11103 0.03046 -0.70209 0.05020 25 4XX -0.00147 0.00944 0.00586 -0.00605 -0.04632 26 4YY 0.00560 -0.04075 -0.00462 0.09241 -0.05729 27 4ZZ 0.02818 -0.03207 -0.03388 -0.01823 0.05690 28 4XY -0.00587 0.01955 0.00339 -0.08271 0.01823 29 4XZ -0.00394 0.00923 0.01782 -0.01964 0.02810 30 4YZ 0.01053 -0.04147 -0.00544 -0.01696 0.01915 31 3 C 1S -0.01109 0.00049 -0.01214 -0.02077 -0.01136 32 2S -0.20599 0.22077 0.11699 -0.82704 0.05799 33 2PX -0.13603 0.11896 -0.05089 -0.03395 0.00560 34 2PY 0.06594 0.10435 -0.05035 0.03921 -0.11183 35 2PZ -0.01930 -0.06898 -0.05409 0.10214 -0.05831 36 3S 0.97237 -1.02805 -0.34300 2.75248 -0.53495 37 3PX 0.49701 -0.72609 -0.15989 0.40560 -0.17716 38 3PY -0.01521 -0.02846 0.36866 0.61440 0.13455 39 3PZ -0.26048 0.58269 0.38224 -0.35741 0.16082 40 4XX 0.00486 -0.01536 -0.03844 0.02454 -0.01703 41 4YY -0.01070 0.04091 0.02365 -0.02321 0.02739 42 4ZZ -0.02255 -0.01533 0.00584 -0.09210 -0.01665 43 4XY 0.00819 0.00165 -0.00932 -0.02553 0.03098 44 4XZ -0.01040 0.01618 0.02324 -0.01904 0.03534 45 4YZ -0.00528 0.00422 -0.00486 -0.02555 0.05509 46 4 C 1S -0.00743 0.00467 0.01166 0.00037 -0.01169 47 2S -0.10428 -0.35706 -0.24830 -0.10980 -0.32085 48 2PX -0.06245 0.01816 0.07774 -0.16463 0.13909 49 2PY 0.06468 0.23757 0.11580 0.08595 0.02966 50 2PZ -0.05797 -0.26387 -0.10681 -0.06421 -0.03482 51 3S 0.35253 0.97821 0.33852 0.07195 0.77628 52 3PX -0.04604 -0.02536 -0.45663 0.24314 -0.42675 53 3PY -0.19355 -0.39358 -0.34359 -0.18716 -0.19126 54 3PZ 0.15250 0.59437 0.32420 0.51693 0.12734 55 4XX -0.01655 0.01541 0.02902 -0.01053 -0.01838 56 4YY -0.00412 -0.03571 -0.02047 -0.00072 -0.04198 57 4ZZ -0.00472 -0.02520 -0.03156 -0.00565 0.00578 58 4XY -0.01190 0.11388 0.01241 0.09017 0.02995 59 4XZ 0.01824 -0.01732 -0.02205 0.02379 -0.05807 60 4YZ -0.00532 -0.01921 -0.02014 -0.04168 -0.05635 61 5 C 1S 0.00743 0.00468 -0.01165 0.00038 -0.01168 62 2S 0.10498 -0.35698 0.24845 -0.11012 -0.32053 63 2PX 0.06239 0.01829 -0.07799 -0.16457 0.13912 64 2PY 0.06499 -0.23753 0.11575 -0.08609 -0.02961 65 2PZ 0.05842 -0.26377 0.10678 -0.06435 -0.03469 66 3S -0.35465 0.97807 -0.33934 0.07239 0.77516 67 3PX 0.04610 -0.02587 0.45705 0.24263 -0.42688 68 3PY -0.19418 0.39320 -0.34366 0.18786 0.19109 69 3PZ -0.15314 0.59416 -0.32353 0.51748 0.12689 70 4XX 0.01650 0.01540 -0.02903 -0.01051 -0.01838 71 4YY 0.00420 -0.03569 0.02049 -0.00072 -0.04195 72 4ZZ 0.00479 -0.02518 0.03157 -0.00569 0.00579 73 4XY -0.01180 -0.11388 0.01233 -0.09018 -0.02997 74 4XZ -0.01821 -0.01727 0.02210 0.02377 -0.05802 75 4YZ -0.00531 0.01920 -0.02010 0.04170 0.05635 76 6 C 1S 0.01108 0.00050 0.01212 -0.02078 -0.01136 77 2S 0.20561 0.22078 -0.11800 -0.82691 0.05806 78 2PX 0.13593 0.11912 0.05082 -0.03410 0.00570 79 2PY 0.06604 -0.10439 -0.05041 -0.03904 0.11174 80 2PZ 0.01932 -0.06890 0.05420 0.10208 -0.05838 81 3S -0.97098 -1.02785 0.34657 2.75181 -0.53499 82 3PX -0.49645 -0.72611 0.16031 0.40536 -0.17722 83 3PY -0.01554 0.02885 0.36773 -0.61527 -0.13438 84 3PZ 0.26028 0.58280 -0.38250 -0.35690 0.16123 85 4XX -0.00484 -0.01534 0.03847 0.02449 -0.01703 86 4YY 0.01069 0.04088 -0.02368 -0.02315 0.02740 87 4ZZ 0.02252 -0.01530 -0.00595 -0.09212 -0.01665 88 4XY 0.00821 -0.00160 -0.00928 0.02552 -0.03095 89 4XZ 0.01036 0.01618 -0.02327 -0.01901 0.03530 90 4YZ -0.00529 -0.00422 -0.00480 0.02555 -0.05509 91 7 H 1S -0.03488 -0.04276 0.08695 -0.10254 -0.02499 92 2S -0.14767 -0.34925 0.09959 -0.10681 -0.16478 93 8 H 1S 0.03473 -0.04256 -0.08713 -0.10262 -0.02484 94 2S 0.14787 -0.34891 -0.09966 -0.10693 -0.16472 95 9 H 1S -0.03652 0.12664 0.05126 0.10746 -0.09542 96 2S -0.20909 0.00631 0.25257 -0.29653 0.19317 97 10 H 1S -0.07079 0.43348 0.29357 0.14123 0.09186 98 2S -0.09266 -1.12936 -0.88198 -0.22851 -0.75358 99 11 H 1S 0.07019 0.43343 -0.29345 0.14152 0.09177 100 2S 0.09427 -1.12931 0.88215 -0.22959 -0.75310 101 12 H 1S 0.03658 0.12659 -0.05108 0.10758 -0.09535 102 2S 0.20902 0.00638 -0.25294 -0.29609 0.19301 103 13 H 1S -0.06506 0.07383 -0.17679 -0.05064 -0.00829 104 2S 0.28566 -0.47089 0.23040 -0.38022 -0.01324 105 14 H 1S 0.06488 0.07378 0.17675 -0.05079 -0.00836 106 2S -0.28486 -0.47120 -0.23072 -0.37983 -0.01360 107 15 C 1S 0.01055 -0.00077 0.00464 0.00906 0.01456 108 2S -0.10622 0.04318 -0.08618 -0.21040 0.32955 109 2PX -0.18606 0.06322 -0.06190 -0.13891 0.16832 110 2PY 0.18761 0.06828 -0.01293 0.00779 -0.05683 111 2PZ 0.04740 -0.09589 -0.13360 0.01338 0.05961 112 3S 1.28394 -0.24105 0.37566 0.44927 -0.04740 113 3PX 0.36660 -0.03929 -0.16439 -0.21905 -0.43519 114 3PY -1.23295 -0.18469 -0.21539 -0.03763 0.33760 115 3PZ 0.10711 0.17225 1.09971 0.11847 -0.13336 116 4XX 0.01127 0.00978 -0.04106 0.05135 -0.02860 117 4YY 0.01929 -0.00785 0.00390 -0.05461 0.04734 118 4ZZ 0.02235 0.00407 0.05029 0.04401 0.02858 119 4XY 0.00689 -0.01562 0.01316 0.01727 -0.01445 120 4XZ -0.07231 -0.01524 -0.01459 0.01272 -0.00874 121 4YZ -0.00018 -0.04909 -0.00215 0.05359 0.08902 122 16 C 1S -0.01054 -0.00077 -0.00463 0.00907 0.01455 123 2S 0.10627 0.04370 0.08596 -0.21050 0.32936 124 2PX 0.18604 0.06347 0.06175 -0.13901 0.16834 125 2PY 0.18769 -0.06808 -0.01295 -0.00775 0.05676 126 2PZ -0.04729 -0.09601 0.13364 0.01324 0.05962 127 3S -1.28385 -0.24385 -0.37536 0.44945 -0.04622 128 3PX -0.36672 -0.03974 0.16418 -0.21905 -0.43571 129 3PY -1.23310 0.18301 -0.21540 0.03779 -0.33701 130 3PZ -0.10707 0.17233 -1.09956 0.11943 -0.13318 131 4XX -0.01129 0.00978 0.04116 0.05130 -0.02858 132 4YY -0.01927 -0.00785 -0.00397 -0.05462 0.04732 133 4ZZ -0.02235 0.00405 -0.05028 0.04408 0.02860 134 4XY 0.00691 0.01562 0.01313 -0.01729 0.01444 135 4XZ 0.07235 -0.01517 0.01461 0.01271 -0.00874 136 4YZ -0.00022 0.04909 -0.00220 -0.05356 -0.08902 137 17 C 1S 0.00001 -0.00105 0.00002 0.02834 -0.03483 138 2S 0.00003 0.28301 0.00039 0.55261 -0.49460 139 2PX 0.00019 -0.33932 -0.00008 -0.10045 0.03356 140 2PY 0.25317 0.00016 -0.00513 -0.00001 0.00000 141 2PZ -0.00009 0.09395 -0.00004 -0.02686 0.02141 142 3S 0.00013 -0.94487 -0.00108 -1.64840 0.76986 143 3PX -0.00054 1.00406 0.00028 0.29716 -0.20864 144 3PY -0.75486 -0.00052 -0.36819 0.00018 0.00004 145 3PZ 0.00015 -0.17182 0.00001 -0.32312 -0.47080 146 4XX -0.00007 0.12178 0.00002 0.01924 -0.10786 147 4YY -0.00002 0.04701 0.00001 0.02847 0.00343 148 4ZZ 0.00010 -0.11867 0.00002 0.01476 -0.03329 149 4XY 0.00348 0.00000 -0.14957 0.00009 -0.00001 150 4XZ 0.00003 -0.04052 0.00003 0.05229 0.15562 151 4YZ -0.10162 -0.00007 -0.05857 0.00004 -0.00004 152 18 H 1S -0.07743 -0.00179 -0.24488 0.08694 -0.02624 153 2S -0.14390 0.16850 -0.29751 -0.04623 -0.02367 154 19 H 1S 0.00032 -0.47991 0.00007 0.10624 -0.03800 155 2S -0.00054 1.02057 0.00021 0.55774 0.19710 156 20 H 1S 0.07752 -0.00169 0.24497 0.08665 -0.02626 157 2S 0.14376 0.16834 0.29756 -0.04637 -0.02374 158 21 O 1S -0.00630 -0.00082 -0.00160 0.00676 0.01301 159 2S -0.45985 -0.12946 0.00513 0.07720 0.21749 160 2PX 0.26721 0.05564 0.34306 0.03128 -0.07800 161 2PY -0.37367 -0.06642 0.25194 -0.11446 0.13252 162 2PZ 0.03931 0.06605 0.26375 -0.31539 -0.41537 163 3S 1.13267 0.11696 -0.18406 -0.24673 -0.75774 164 3PX -0.45524 -0.15979 -0.71518 -0.24728 0.11886 165 3PY 0.65944 0.21024 -0.38782 0.20270 -0.16376 166 3PZ -0.00463 -0.18297 -0.30448 0.62066 0.72920 167 4XX -0.12942 -0.07382 0.09947 0.01284 0.14785 168 4YY -0.09188 -0.03567 -0.04616 0.03109 -0.03221 169 4ZZ -0.21128 -0.01692 -0.04754 0.00746 0.08805 170 4XY -0.01512 -0.05144 0.01392 0.00649 0.04816 171 4XZ 0.00424 0.00418 0.06624 -0.02080 -0.00927 172 4YZ 0.01383 -0.04611 -0.00117 0.01465 0.02440 173 22 O 1S 0.00630 -0.00080 0.00160 0.00675 0.01302 174 2S 0.46002 -0.12886 -0.00510 0.07712 0.21747 175 2PX -0.26731 0.05532 -0.34296 0.03170 -0.07809 176 2PY -0.37366 0.06602 0.25206 0.11414 -0.13252 177 2PZ -0.03935 0.06597 -0.26401 -0.31507 -0.41558 178 3S -1.13276 0.11554 0.18402 -0.24662 -0.75793 179 3PX 0.45544 -0.15923 0.71479 -0.24805 0.11887 180 3PY 0.65956 -0.20954 -0.38803 -0.20215 0.16371 181 3PZ 0.00481 -0.18297 0.30500 0.62024 0.72962 182 4XX 0.12950 -0.07364 -0.09951 0.01293 0.14780 183 4YY 0.09193 -0.03552 0.04620 0.03100 -0.03221 184 4ZZ 0.21130 -0.01668 0.04754 0.00738 0.08809 185 4XY -0.01521 0.05143 0.01391 -0.00651 -0.04815 186 4XZ -0.00425 0.00414 -0.06627 -0.02072 -0.00926 187 4YZ 0.01380 0.04611 -0.00119 -0.01466 -0.02438 188 23 H 1S 0.00000 0.03417 0.00008 0.10068 -0.05043 189 2S -0.00022 0.62619 0.00038 0.47055 -0.32782 111 112 113 114 115 V V V V V Eigenvalues -- 1.14919 1.15181 1.18938 1.20406 1.25130 1 1 C 1S -0.00257 0.00062 -0.00168 0.00952 -0.04030 2 2S -0.01221 0.04039 -0.18482 0.35398 -0.90569 3 2PX 0.00654 0.01642 -0.00058 -0.08112 0.03392 4 2PY 0.05874 0.07551 0.04395 -0.07628 0.00016 5 2PZ -0.05676 -0.02493 0.05181 0.11857 0.15854 6 3S -0.39072 -0.43605 0.02601 0.07353 3.44763 7 3PX -0.62417 -0.04968 -0.10611 0.45824 0.04327 8 3PY -0.22561 -0.32295 -0.42587 -0.85428 -0.19823 9 3PZ 1.03964 0.08626 0.14556 -0.27891 -0.77025 10 4XX -0.05806 0.02309 -0.00630 0.02537 -0.04051 11 4YY 0.00412 -0.00960 -0.02824 0.01240 -0.01614 12 4ZZ 0.06677 -0.00567 0.02312 0.00043 -0.03164 13 4XY 0.03513 -0.01180 -0.11161 -0.02839 -0.06144 14 4XZ 0.01239 0.00409 -0.00683 -0.05169 0.07663 15 4YZ -0.05343 -0.04279 -0.12668 -0.00006 0.01151 16 2 C 1S 0.00256 0.00063 -0.00169 -0.00953 0.04029 17 2S 0.01185 0.04066 -0.18512 -0.35403 0.90542 18 2PX -0.00652 0.01634 -0.00054 0.08119 -0.03381 19 2PY 0.05896 -0.07536 -0.04395 -0.07635 0.00008 20 2PZ 0.05679 -0.02471 0.05181 -0.11860 -0.15863 21 3S 0.39269 -0.43559 0.02658 -0.07347 -3.44701 22 3PX 0.62403 -0.04774 -0.10622 -0.45842 -0.04357 23 3PY -0.22698 0.32298 0.42540 -0.85419 -0.19812 24 3PZ -1.03975 0.08337 0.14539 0.27915 0.77057 25 4XX 0.05801 0.02323 -0.00629 -0.02532 0.04055 26 4YY -0.00415 -0.00959 -0.02823 -0.01241 0.01610 27 4ZZ -0.06674 -0.00584 0.02307 -0.00046 0.03164 28 4XY 0.03511 0.01188 0.11160 -0.02842 -0.06147 29 4XZ -0.01238 0.00405 -0.00681 0.05171 -0.07658 30 4YZ -0.05354 0.04267 0.12668 -0.00007 0.01154 31 3 C 1S -0.00787 0.00317 0.00507 0.02078 -0.00100 32 2S 0.40010 0.27330 0.07653 0.20107 -0.26963 33 2PX 0.03907 -0.16544 0.02941 -0.02841 -0.02083 34 2PY 0.29258 -0.05565 0.10080 -0.33620 -0.05190 35 2PZ -0.14153 0.01237 0.08605 -0.02005 0.06976 36 3S 0.28179 -0.38175 -0.77919 -1.58176 0.88749 37 3PX 0.01147 0.43449 0.16962 0.24596 0.56021 38 3PY -0.60632 0.03521 -0.87150 1.77726 0.14241 39 3PZ 0.63209 -0.26735 -0.95481 0.38292 -0.33109 40 4XX -0.02635 -0.03281 -0.05379 -0.00358 0.04302 41 4YY 0.02251 0.01588 -0.01819 0.13685 0.00397 42 4ZZ 0.02464 0.04212 0.06159 -0.08046 -0.04662 43 4XY -0.04112 -0.01490 0.01870 -0.05776 -0.05132 44 4XZ -0.10567 -0.00361 -0.00812 0.01917 -0.02171 45 4YZ -0.03878 0.01699 -0.00909 0.02210 -0.07807 46 4 C 1S 0.02843 0.00262 -0.03866 0.01355 0.01253 47 2S 0.38603 0.05455 -0.80677 0.18742 0.28745 48 2PX 0.08588 -0.01437 0.11810 0.00187 0.15127 49 2PY -0.01174 0.04194 -0.04723 -0.04684 -0.01432 50 2PZ 0.12800 -0.10674 0.03618 0.16526 0.03514 51 3S -1.27924 0.35365 2.26007 -1.55263 -0.92150 52 3PX -0.42728 -0.06829 -0.05005 -0.38255 -0.81741 53 3PY 0.53833 -0.16541 -0.30013 -1.06554 -0.24196 54 3PZ -0.56725 0.04876 -0.52351 -0.43450 -0.39178 55 4XX -0.01100 -0.00150 0.00530 -0.00939 -0.00438 56 4YY 0.01728 -0.01418 -0.07305 -0.01428 0.01318 57 4ZZ 0.05086 0.02494 -0.05729 0.03755 0.02256 58 4XY -0.00168 -0.00978 -0.06082 0.00512 -0.00761 59 4XZ 0.06514 -0.04521 0.00096 0.04319 0.09963 60 4YZ 0.03494 0.00109 0.08695 -0.06302 0.00477 61 5 C 1S -0.02843 0.00255 -0.03867 -0.01353 -0.01250 62 2S -0.38615 0.05370 -0.80688 -0.18699 -0.28701 63 2PX -0.08577 -0.01458 0.11810 -0.00190 -0.15106 64 2PY -0.01168 -0.04195 0.04722 -0.04690 -0.01428 65 2PZ -0.12775 -0.10698 0.03610 -0.16534 -0.03509 66 3S 1.27818 0.35610 2.26090 1.55156 0.91974 67 3PX 0.42717 -0.06734 -0.04993 0.38247 0.81695 68 3PY 0.53799 0.16688 0.29973 -1.06566 -0.24251 69 3PZ 0.56719 0.05002 -0.52346 0.43502 0.39197 70 4XX 0.01101 -0.00147 0.00531 0.00943 0.00451 71 4YY -0.01723 -0.01423 -0.07308 0.01429 -0.01314 72 4ZZ -0.05093 0.02482 -0.05728 -0.03752 -0.02264 73 4XY -0.00172 0.00977 0.06083 0.00513 -0.00750 74 4XZ -0.06506 -0.04536 0.00094 -0.04323 -0.09964 75 4YZ 0.03497 -0.00098 -0.08696 -0.06299 0.00480 76 6 C 1S 0.00786 0.00320 0.00507 -0.02079 0.00097 77 2S -0.40054 0.27241 0.07638 -0.20108 0.26925 78 2PX -0.03868 -0.16545 0.02942 0.02837 0.02097 79 2PY 0.29256 0.05648 -0.10087 -0.33611 -0.05187 80 2PZ 0.14134 0.01265 0.08611 0.02007 -0.06980 81 3S -0.28155 -0.38332 -0.77854 1.58207 -0.88652 82 3PX -0.01276 0.43415 0.16986 -0.24594 -0.56082 83 3PY -0.60662 -0.03727 0.87194 1.77692 0.14270 84 3PZ -0.63074 -0.26838 -0.95534 -0.38283 0.33178 85 4XX 0.02639 -0.03276 -0.05378 0.00353 -0.04306 86 4YY -0.02252 0.01586 -0.01824 -0.13682 -0.00404 87 4ZZ -0.02471 0.04205 0.06161 0.08048 0.04671 88 4XY -0.04116 0.01483 -0.01872 -0.05775 -0.05132 89 4XZ 0.10570 -0.00334 -0.00811 -0.01913 0.02181 90 4YZ -0.03877 -0.01708 0.00912 0.02216 -0.07803 91 7 H 1S 0.39921 0.07368 0.14162 0.05171 -0.37774 92 2S 0.39236 0.13828 -0.02449 -0.02713 -0.65740 93 8 H 1S -0.39948 0.07275 0.14150 -0.05174 0.37773 94 2S -0.39276 0.13731 -0.02465 0.02726 0.65755 95 9 H 1S -0.09791 -0.04752 -0.13570 0.54272 -0.05601 96 2S -0.29737 0.20055 -0.30652 0.82820 -0.06672 97 10 H 1S -0.00111 0.08624 -0.10656 -0.14351 -0.08679 98 2S 0.46160 -0.24046 -0.36889 0.08249 0.02828 99 11 H 1S 0.00096 0.08619 -0.10659 0.14367 0.08695 100 2S -0.46133 -0.24150 -0.36892 -0.08247 -0.02826 101 12 H 1S 0.09804 -0.04708 -0.13589 -0.54275 0.05580 102 2S 0.29715 0.20154 -0.30683 -0.82807 0.06661 103 13 H 1S -0.25532 0.04386 -0.13647 -0.08293 -0.18548 104 2S -0.49793 -0.06759 -0.13542 -0.20963 -0.35715 105 14 H 1S 0.25526 0.04446 -0.13644 0.08305 0.18561 106 2S 0.49818 -0.06649 -0.13533 0.20967 0.35762 107 15 C 1S -0.00045 -0.02009 -0.00437 0.00221 0.00741 108 2S -0.58308 -0.13844 0.00691 0.10256 0.25544 109 2PX -0.10247 0.04475 -0.03918 0.09915 0.16324 110 2PY 0.09993 0.07467 0.06242 0.13992 -0.04364 111 2PZ -0.10551 -0.14708 0.11896 0.07882 -0.13900 112 3S 2.40268 -0.24528 0.10786 0.94442 -0.57670 113 3PX -0.78422 0.10026 -0.27648 -0.81510 -1.00126 114 3PY -1.00196 -0.32118 -0.36070 -0.65038 0.10636 115 3PZ 0.95193 0.09113 0.12064 0.13834 1.11298 116 4XX 0.01192 -0.09083 -0.08401 0.02727 -0.08939 117 4YY 0.00072 -0.00652 -0.02582 0.00739 0.00789 118 4ZZ 0.01226 0.04742 0.10279 0.02349 0.11845 119 4XY 0.00277 0.10439 -0.12498 0.01386 -0.00727 120 4XZ 0.01113 -0.03151 0.02072 -0.05658 -0.02442 121 4YZ -0.00623 0.00928 -0.02989 0.01881 -0.03739 122 16 C 1S 0.00050 -0.02009 -0.00437 -0.00222 -0.00739 123 2S 0.58363 -0.13689 0.00703 -0.10251 -0.25512 124 2PX 0.10250 0.04508 -0.03914 -0.09906 -0.16311 125 2PY 0.10016 -0.07451 -0.06234 0.13991 -0.04372 126 2PZ 0.10588 -0.14679 0.11896 -0.07895 0.13908 127 3S -2.40221 -0.25077 0.10700 -0.94458 0.57640 128 3PX 0.78390 0.10167 -0.27623 0.81506 1.00068 129 3PY -1.00309 0.31898 0.36039 -0.65052 0.10641 130 3PZ -0.95208 0.08908 0.12043 -0.13819 -1.11287 131 4XX -0.01173 -0.09083 -0.08402 -0.02725 0.08957 132 4YY -0.00066 -0.00653 -0.02580 -0.00737 -0.00792 133 4ZZ -0.01239 0.04741 0.10277 -0.02353 -0.11849 134 4XY 0.00301 -0.10438 0.12500 0.01381 -0.00744 135 4XZ -0.01107 -0.03156 0.02073 0.05656 0.02437 136 4YZ -0.00622 -0.00929 0.02992 0.01880 -0.03741 137 17 C 1S -0.00004 0.02226 0.04282 0.00000 0.00003 138 2S -0.00057 0.30698 0.74515 -0.00010 0.00052 139 2PX 0.00005 -0.06255 0.28986 -0.00006 0.00000 140 2PY -0.03737 -0.00004 0.00000 0.00613 -0.05638 141 2PZ -0.00021 0.17962 -0.02063 0.00004 -0.00001 142 3S 0.00104 -0.52648 -1.16913 0.00012 -0.00153 143 3PX 0.00059 -0.47141 -0.38994 -0.00007 0.00001 144 3PY -0.44461 -0.00042 -0.00028 -0.60836 -0.11047 145 3PZ 0.00090 -0.72201 -0.40985 -0.00006 0.00014 146 4XX -0.00003 0.00525 -0.00708 -0.00002 0.00003 147 4YY 0.00006 -0.04345 0.11032 -0.00002 -0.00004 148 4ZZ -0.00020 0.15071 0.01010 0.00003 0.00005 149 4XY -0.00381 -0.00003 -0.00001 -0.01964 -0.07459 150 4XZ 0.00027 -0.20513 -0.00392 -0.00003 -0.00003 151 4YZ 0.07035 0.00008 0.00001 0.06266 -0.01610 152 18 H 1S -0.19154 -0.04897 0.24742 -0.01463 -0.33503 153 2S -0.20027 0.18461 -0.10089 -0.16675 -0.34001 154 19 H 1S -0.00008 0.03261 0.16180 0.00000 0.00015 155 2S -0.00078 0.59775 0.58143 0.00000 0.00012 156 20 H 1S 0.19160 -0.04853 0.24745 0.01452 0.33511 157 2S 0.19987 0.18491 -0.10083 0.16694 0.34031 158 21 O 1S 0.00271 -0.01386 0.01444 0.00266 0.00396 159 2S -0.06906 -0.27703 0.18828 0.02839 0.01551 160 2PX 0.01806 -0.42861 0.05386 0.14117 -0.02058 161 2PY 0.03335 -0.16118 -0.23453 -0.02796 0.10506 162 2PZ -0.25387 -0.11362 0.00034 -0.24966 -0.09664 163 3S -0.37950 0.66704 -0.37346 -0.15456 -0.48062 164 3PX -0.38236 0.80319 -0.10768 -0.46113 -0.17396 165 3PY 0.01368 0.27365 0.47978 0.08491 -0.17033 166 3PZ 0.59729 0.13722 0.11916 0.65357 0.22198 167 4XX -0.03577 -0.09327 0.09064 -0.00384 0.08650 168 4YY -0.04328 0.04852 0.04909 0.00813 -0.01456 169 4ZZ 0.01551 -0.19995 0.00773 0.00424 -0.05326 170 4XY 0.00150 0.01901 0.01804 -0.03716 0.00453 171 4XZ 0.05750 0.05030 -0.05267 -0.02289 0.06194 172 4YZ 0.00735 0.05362 -0.06413 0.03458 -0.00266 173 22 O 1S -0.00267 -0.01387 0.01444 -0.00266 -0.00398 174 2S 0.06975 -0.27683 0.18838 -0.02851 -0.01553 175 2PX -0.01710 -0.42862 0.05376 -0.14140 0.02082 176 2PY 0.03292 0.16129 0.23455 -0.02796 0.10518 177 2PZ 0.25403 -0.11322 0.00042 0.24950 0.09644 178 3S 0.37769 0.66775 -0.37365 0.15475 0.48110 179 3PX 0.38059 0.80387 -0.10734 0.46155 0.17336 180 3PY 0.01434 -0.27371 -0.47981 0.08486 -0.17041 181 3PZ -0.59747 0.13626 0.11889 -0.65331 -0.22138 182 4XX 0.03603 -0.09321 0.09066 0.00377 -0.08663 183 4YY 0.04314 0.04864 0.04915 -0.00810 0.01470 184 4ZZ -0.01501 -0.19995 0.00774 -0.00430 0.05316 185 4XY 0.00152 -0.01897 -0.01807 -0.03718 0.00458 186 4XZ -0.05761 0.05015 -0.05268 0.02293 -0.06200 187 4YZ 0.00745 -0.05366 0.06414 0.03450 -0.00275 188 23 H 1S 0.00026 -0.23457 0.17324 -0.00008 0.00015 189 2S -0.00011 0.03986 -0.11232 0.00001 0.00028 116 117 118 119 120 V V V V V Eigenvalues -- 1.26444 1.36727 1.37043 1.39834 1.42716 1 1 C 1S 0.01226 0.00331 -0.02931 -0.00467 0.01975 2 2S 0.34797 0.08711 -0.56133 -0.12290 0.40287 3 2PX -0.10634 -0.06349 0.03722 -0.02797 -0.00537 4 2PY -0.08202 -0.00678 -0.01957 0.06945 0.02602 5 2PZ 0.10529 0.03892 -0.07475 -0.05082 0.09540 6 3S -0.62552 -0.21491 1.90520 0.03522 -2.72076 7 3PX 0.43446 0.22944 -0.59538 -0.29016 0.90094 8 3PY 0.20056 0.02417 -0.40947 -0.41268 1.27711 9 3PZ -0.40512 -0.17326 0.25586 0.39810 -1.30263 10 4XX -0.00592 -0.15175 -0.12152 -0.19814 0.08203 11 4YY 0.06995 0.04890 -0.00221 -0.04168 -0.00145 12 4ZZ -0.05184 0.09875 0.07759 0.22881 -0.07083 13 4XY -0.00337 0.04171 0.00477 0.02397 0.01594 14 4XZ -0.04863 -0.05838 0.05472 0.06705 0.00708 15 4YZ 0.01371 0.05323 0.02866 0.11104 0.01245 16 2 C 1S 0.01230 0.00324 0.02932 -0.00469 -0.01976 17 2S 0.34888 0.08574 0.56148 -0.12322 -0.40276 18 2PX -0.10634 -0.06340 -0.03736 -0.02796 0.00539 19 2PY 0.08202 0.00683 -0.01963 -0.06944 0.02613 20 2PZ 0.10509 0.03870 0.07478 -0.05089 -0.09531 21 3S -0.62943 -0.20961 -1.90614 0.03653 2.72126 22 3PX 0.43444 0.22755 0.59566 -0.29056 -0.90064 23 3PY -0.20099 -0.02306 -0.40900 0.41334 1.27659 24 3PZ -0.40429 -0.17185 -0.25588 0.39849 1.30198 25 4XX -0.00587 -0.15200 0.12110 -0.19822 -0.08181 26 4YY 0.06996 0.04888 0.00230 -0.04170 0.00146 27 4ZZ -0.05181 0.09892 -0.07728 0.22889 0.07062 28 4XY 0.00330 -0.04170 0.00466 -0.02395 0.01595 29 4XZ -0.04870 -0.05829 -0.05480 0.06705 -0.00710 30 4YZ -0.01372 -0.05327 0.02853 -0.11102 0.01252 31 3 C 1S 0.02392 -0.00358 0.00677 0.03051 0.00200 32 2S 0.22068 -0.04052 0.01110 0.38699 0.13178 33 2PX -0.09521 -0.00169 0.04840 -0.08856 -0.04696 34 2PY -0.00775 -0.08484 0.06382 0.07729 0.07158 35 2PZ 0.04007 0.00421 0.04337 0.00874 0.01713 36 3S -0.72275 -0.20012 0.47705 -1.03766 -1.49114 37 3PX 0.49299 0.09154 -0.14287 0.30275 -0.17430 38 3PY 0.42594 0.06664 -0.29314 -0.47517 -1.33456 39 3PZ -0.58914 -0.42107 -0.46520 -0.24962 -0.28026 40 4XX -0.00537 0.08815 -0.09559 0.19322 0.03472 41 4YY 0.06299 0.05500 -0.02959 -0.05784 -0.06528 42 4ZZ -0.04325 -0.15738 0.12079 -0.07231 -0.00174 43 4XY -0.00121 0.05285 0.03348 0.04495 0.05950 44 4XZ -0.07344 -0.05176 0.01896 0.00089 -0.01863 45 4YZ 0.00016 0.09289 -0.07954 0.16041 0.08206 46 4 C 1S -0.04202 -0.03921 -0.02435 0.00602 -0.02058 47 2S -0.63838 -0.61911 -0.27411 0.37943 -0.23051 48 2PX -0.18512 0.11455 -0.14682 0.00631 0.08337 49 2PY 0.01356 -0.10163 0.05210 0.06499 0.01099 50 2PZ 0.00068 0.20117 -0.08258 -0.15534 -0.03380 51 3S 1.87458 1.34416 1.31627 0.00551 1.59075 52 3PX 0.37773 -0.22951 0.85112 0.05282 -0.28447 53 3PY -0.53905 -0.18670 0.30515 -0.18206 0.32755 54 3PZ -0.11699 -0.40869 0.29431 -0.02061 -0.36394 55 4XX -0.07912 -0.08733 0.02624 -0.06995 -0.05211 56 4YY -0.04832 -0.05729 0.01099 0.00786 0.00258 57 4ZZ 0.01809 0.07261 -0.07471 0.09478 0.03752 58 4XY 0.09061 0.07423 -0.04396 0.07225 0.02512 59 4XZ 0.00982 0.00445 -0.08840 -0.00125 0.00854 60 4YZ 0.01384 -0.13577 0.04098 -0.00584 0.02393 61 5 C 1S -0.04204 -0.03926 0.02428 0.00601 0.02058 62 2S -0.63876 -0.61960 0.27317 0.37924 0.23042 63 2PX -0.18526 0.11423 0.14707 0.00615 -0.08346 64 2PY -0.01357 0.10157 0.05228 -0.06505 0.01100 65 2PZ 0.00060 0.20102 0.08289 -0.15539 0.03388 66 3S 1.87608 1.34617 -1.31370 0.00622 -1.59123 67 3PX 0.37856 -0.22752 -0.85159 0.05357 0.28462 68 3PY 0.53848 0.18586 0.30554 0.18173 0.32750 69 3PZ -0.11657 -0.40782 -0.29528 -0.02023 0.36410 70 4XX -0.07913 -0.08724 -0.02650 -0.06992 0.05224 71 4YY -0.04833 -0.05722 -0.01108 0.00788 -0.00257 72 4ZZ 0.01808 0.07237 0.07495 0.09470 -0.03767 73 4XY -0.09061 -0.07414 -0.04421 -0.07221 0.02533 74 4XZ 0.00971 0.00429 0.08847 -0.00135 -0.00865 75 4YZ -0.01385 0.13569 0.04123 0.00582 0.02396 76 6 C 1S 0.02392 -0.00358 -0.00678 0.03050 -0.00200 77 2S 0.22104 -0.04092 -0.01113 0.38697 -0.13183 78 2PX -0.09520 -0.00148 -0.04845 -0.08858 0.04701 79 2PY 0.00765 0.08468 0.06390 -0.07732 0.07166 80 2PZ 0.03998 0.00431 -0.04332 0.00873 -0.01718 81 3S -0.72379 -0.19723 -0.47732 -1.03703 1.49120 82 3PX 0.49233 0.09123 0.14337 0.30261 0.17377 83 3PY -0.42550 -0.06652 -0.29263 0.47506 -1.33538 84 3PZ -0.58869 -0.42200 0.46404 -0.24974 0.28105 85 4XX -0.00540 0.08798 0.09591 0.19313 -0.03491 86 4YY 0.06297 0.05488 0.02962 -0.05790 0.06534 87 4ZZ -0.04318 -0.15712 -0.12115 -0.07217 0.00186 88 4XY 0.00114 -0.05294 0.03338 -0.04506 0.05949 89 4XZ -0.07342 -0.05172 -0.01913 0.00091 0.01873 90 4YZ -0.00025 -0.09272 -0.07984 -0.16037 0.08217 91 7 H 1S -0.06935 -0.04125 -0.01281 0.19102 -0.23649 92 2S -0.22138 -0.14764 0.04581 0.24122 -0.43846 93 8 H 1S -0.06896 -0.04116 0.01292 0.19110 0.23625 94 2S -0.22067 -0.14728 -0.04585 0.24139 0.43812 95 9 H 1S 0.24027 -0.07978 -0.12326 0.04830 -0.16489 96 2S 0.14687 0.05395 -0.12090 -0.05559 -0.34024 97 10 H 1S -0.15634 -0.17623 0.07076 -0.03537 -0.13076 98 2S -0.12877 -0.30993 0.06168 0.14666 -0.17723 99 11 H 1S -0.15628 -0.17600 -0.07111 -0.03530 0.13078 100 2S -0.12886 -0.30966 -0.06220 0.14676 0.17733 101 12 H 1S 0.24023 -0.08006 0.12301 0.04824 0.16503 102 2S 0.14682 0.05357 0.12080 -0.05562 0.34059 103 13 H 1S -0.17113 -0.21658 0.17214 0.02044 0.00121 104 2S -0.47095 0.11112 0.39306 0.00442 -0.05614 105 14 H 1S -0.17093 -0.21618 -0.17252 0.02055 -0.00121 106 2S -0.47056 0.11193 -0.39277 0.00478 0.05606 107 15 C 1S -0.01131 0.01606 0.02508 -0.02890 -0.00965 108 2S -0.31830 0.38171 0.34989 -0.50975 -0.36810 109 2PX -0.13204 0.07668 0.03623 -0.15008 -0.07934 110 2PY -0.11102 -0.03976 -0.00263 0.04249 -0.06979 111 2PZ 0.01297 0.17787 0.08792 -0.10669 0.00326 112 3S 0.36066 -0.57674 -1.52909 1.15188 1.28206 113 3PX 0.44513 0.20699 -0.41935 -0.05036 -0.35582 114 3PY 0.23810 0.11024 1.91706 0.10736 0.34138 115 3PZ -0.24792 -0.51277 -0.14096 0.49911 -0.18126 116 4XX -0.14383 -0.02780 0.15322 -0.13948 0.01152 117 4YY 0.02601 0.05753 -0.01369 -0.09253 -0.00072 118 4ZZ 0.02884 -0.01611 -0.08836 0.22981 0.00604 119 4XY -0.12682 0.24441 -0.03335 -0.07505 -0.01104 120 4XZ 0.04358 -0.17096 -0.07183 0.01107 0.02501 121 4YZ 0.00765 0.10528 0.00052 0.09736 0.09730 122 16 C 1S -0.01132 0.01610 -0.02505 -0.02890 0.00967 123 2S -0.31858 0.38237 -0.34932 -0.50956 0.36827 124 2PX -0.13218 0.07676 -0.03616 -0.15007 0.07938 125 2PY 0.11100 0.03983 -0.00261 -0.04251 -0.06975 126 2PZ 0.01311 0.17804 -0.08764 -0.10662 -0.00325 127 3S 0.36130 -0.57988 1.52831 1.15117 -1.28224 128 3PX 0.44607 0.20653 0.41975 -0.05033 0.35588 129 3PY -0.23807 -0.11429 1.91690 -0.10788 0.34128 130 3PZ -0.24898 -0.51327 0.13983 0.49918 0.18115 131 4XX -0.14373 -0.02757 -0.15333 -0.13934 -0.01157 132 4YY 0.02601 0.05746 0.01377 -0.09255 0.00076 133 4ZZ 0.02870 -0.01621 0.08842 0.22972 -0.00600 134 4XY 0.12683 -0.24438 -0.03376 0.07507 -0.01116 135 4XZ 0.04358 -0.17108 0.07149 0.01103 -0.02503 136 4YZ -0.00767 -0.10530 0.00028 -0.09724 0.09726 137 17 C 1S -0.05234 -0.00937 0.00000 0.02837 0.00000 138 2S -0.82028 0.04644 0.00009 0.32665 0.00000 139 2PX 0.05179 -0.02877 -0.00003 0.04113 -0.00001 140 2PY -0.00004 0.00019 -0.17748 0.00001 -0.06184 141 2PZ 0.00193 0.03011 0.00005 0.01053 0.00000 142 3S 2.59753 -0.03905 -0.00018 -1.08479 -0.00007 143 3PX -0.02763 0.30914 0.00022 -0.26521 0.00006 144 3PY -0.00017 0.00099 -0.98905 0.00007 -0.27319 145 3PZ -0.30562 0.12323 0.00018 0.05756 0.00013 146 4XX -0.08376 0.07476 0.00009 0.08339 0.00001 147 4YY 0.10593 -0.07448 -0.00005 -0.00379 -0.00005 148 4ZZ -0.08508 -0.01018 -0.00004 -0.05407 0.00004 149 4XY -0.00006 0.00008 -0.06744 -0.00010 -0.36238 150 4XZ 0.07623 -0.12740 -0.00012 0.04479 0.00002 151 4YZ -0.00004 -0.00014 0.16920 -0.00012 -0.29045 152 18 H 1S -0.00543 -0.04472 0.14537 -0.04199 0.15830 153 2S -0.37768 -0.19601 0.29856 -0.02654 0.29765 154 19 H 1S -0.24447 -0.12868 -0.00010 0.14251 -0.00001 155 2S -0.15183 0.08178 0.00012 0.16880 -0.00005 156 20 H 1S -0.00510 -0.04439 -0.14548 -0.04196 -0.15832 157 2S -0.37732 -0.19528 -0.29892 -0.02651 -0.29766 158 21 O 1S 0.01455 -0.01718 -0.00042 0.01508 0.01365 159 2S 0.05289 -0.18687 0.11836 0.14218 0.27646 160 2PX -0.21548 0.03712 0.30955 0.07776 0.05467 161 2PY 0.04584 -0.02621 0.10734 0.03037 -0.02990 162 2PZ 0.11003 0.11066 -0.23783 -0.01677 -0.19768 163 3S -0.51415 0.73199 -0.07605 -0.51148 -0.78428 164 3PX 0.58260 0.03080 -0.94746 -0.49750 -0.27280 165 3PY 0.07591 -0.04171 -0.50157 -0.07310 0.00131 166 3PZ -0.39573 -0.27997 0.85893 0.18069 0.65035 167 4XX 0.11652 -0.05533 -0.01965 0.19823 0.23038 168 4YY -0.11176 0.05184 -0.03172 0.00863 0.05921 169 4ZZ 0.09463 -0.18564 0.12795 -0.06390 -0.07438 170 4XY 0.06692 -0.08974 -0.06619 -0.06217 0.20147 171 4XZ 0.02395 0.00091 -0.10039 0.04661 -0.06393 172 4YZ -0.07714 0.01145 0.05883 -0.12319 0.19169 173 22 O 1S 0.01455 -0.01719 0.00039 0.01508 -0.01366 174 2S 0.05297 -0.18685 -0.11869 0.14232 -0.27649 175 2PX -0.21551 0.03769 -0.30949 0.07788 -0.05460 176 2PY -0.04569 0.02597 0.10741 -0.03038 -0.02988 177 2PZ 0.11017 0.11021 0.23804 -0.01674 0.19769 178 3S -0.51396 0.73243 0.07730 -0.51170 0.78448 179 3PX 0.58287 0.02906 0.94742 -0.49780 0.27268 180 3PY -0.07624 0.04281 -0.50163 0.07318 0.00133 181 3PZ -0.39602 -0.27838 -0.85934 0.18068 -0.65041 182 4XX 0.11641 -0.05536 0.01960 0.19809 -0.23034 183 4YY -0.11168 0.05169 0.03184 0.00871 -0.05917 184 4ZZ 0.09472 -0.18548 -0.12835 -0.06373 0.07425 185 4XY -0.06692 0.08987 -0.06598 0.06229 0.20152 186 4XZ 0.02389 0.00076 0.10043 0.04653 0.06393 187 4YZ 0.07720 -0.01161 0.05882 0.12323 0.19172 188 23 H 1S -0.23101 0.05445 0.00004 0.04470 0.00002 189 2S -0.48246 0.12573 0.00011 -0.00428 0.00003 121 122 123 124 125 V V V V V Eigenvalues -- 1.43217 1.43861 1.47573 1.49205 1.52644 1 1 C 1S -0.00002 0.03416 0.00420 0.00386 0.00339 2 2S -0.06279 0.63067 -0.15341 0.09950 -0.13746 3 2PX -0.05039 -0.00837 0.08893 -0.03793 0.19638 4 2PY 0.06094 -0.00136 0.08897 -0.00140 0.07034 5 2PZ -0.08100 0.14279 -0.10384 0.05477 -0.03981 6 3S -0.34710 -4.15934 -0.46607 -1.29877 -0.48108 7 3PX -0.08234 1.46004 -0.15026 0.99554 -0.17980 8 3PY -0.49811 2.49196 -0.53942 -0.16338 -0.59505 9 3PZ 0.27558 -2.11041 0.14303 -1.13943 0.31864 10 4XX -0.21140 0.12320 0.07421 -0.14257 0.17057 11 4YY 0.00846 -0.00994 0.00936 0.01634 -0.07034 12 4ZZ 0.16899 -0.11267 -0.07814 0.12412 -0.07495 13 4XY -0.03946 0.01259 -0.09514 -0.01621 0.42476 14 4XZ -0.00113 -0.00791 0.00434 0.04654 -0.09821 15 4YZ 0.03374 0.02771 -0.17962 0.03400 0.26611 16 2 C 1S -0.00001 -0.03416 0.00418 -0.00385 0.00338 17 2S -0.06272 -0.63059 -0.15389 -0.09960 -0.13765 18 2PX -0.05038 0.00824 0.08890 0.03804 0.19639 19 2PY -0.06092 -0.00132 -0.08897 -0.00150 -0.07037 20 2PZ -0.08099 -0.14278 -0.10394 -0.05488 -0.03982 21 3S -0.34765 4.15953 -0.46367 1.29802 -0.48017 22 3PX -0.08211 -1.45975 -0.15063 -0.99567 -0.17997 23 3PY 0.49757 2.49214 0.54187 -0.16252 0.59581 24 3PZ 0.27519 2.10999 0.14381 1.13954 0.31890 25 4XX -0.21138 -0.12341 0.07395 0.14266 0.17047 26 4YY 0.00844 0.00995 0.00942 -0.01634 -0.07035 27 4ZZ 0.16897 0.11284 -0.07795 -0.12419 -0.07484 28 4XY 0.03948 0.01264 0.09517 -0.01623 -0.42478 29 4XZ -0.00115 0.00795 0.00441 -0.04651 -0.09815 30 4YZ -0.03373 0.02761 0.17959 0.03412 -0.26609 31 3 C 1S -0.00100 0.00079 -0.03065 0.03112 -0.00606 32 2S 0.01667 0.20874 -0.35391 0.64114 0.04296 33 2PX -0.05025 -0.19420 0.06777 -0.11832 0.00941 34 2PY 0.07920 0.06678 0.03659 0.04197 0.03942 35 2PZ -0.00587 0.09645 0.03731 -0.03268 0.02639 36 3S -0.02371 -2.13556 1.31333 -2.40570 -0.17910 37 3PX 0.27400 0.16790 0.12662 -0.12796 0.23800 38 3PY -0.49513 -1.88313 -0.33280 -0.76082 -0.54551 39 3PZ -0.38748 -0.68768 0.03762 0.54790 -0.83984 40 4XX 0.14757 0.03039 -0.03512 -0.20763 0.05013 41 4YY -0.04498 -0.07769 0.03724 0.07436 0.00714 42 4ZZ -0.11624 0.00315 -0.03377 0.14442 -0.06455 43 4XY -0.01041 0.03750 -0.25405 -0.00266 -0.01540 44 4XZ -0.10680 -0.01952 -0.18623 0.00467 -0.01454 45 4YZ 0.10272 0.14851 -0.08545 -0.09068 -0.06501 46 4 C 1S -0.00877 -0.01117 0.02549 0.00802 -0.01519 47 2S -0.07612 -0.10824 0.31979 0.14601 -0.17858 48 2PX 0.11636 0.14125 0.01994 0.00559 0.05064 49 2PY 0.01549 0.00982 0.01887 0.03494 -0.04833 50 2PZ -0.02710 -0.05491 0.00829 -0.10765 -0.09710 51 3S 0.60542 1.65755 -0.92407 0.13088 0.98826 52 3PX -0.27258 -0.75777 -0.16051 -0.29119 -0.03803 53 3PY -0.14033 0.05539 0.25708 0.06422 -0.19504 54 3PZ -0.15527 -0.72992 0.07778 -0.12526 -0.26390 55 4XX -0.08169 -0.09635 -0.15996 -0.01260 0.03922 56 4YY -0.02742 -0.00418 0.03117 0.01742 0.05395 57 4ZZ 0.09951 0.10362 0.15506 0.01162 -0.09878 58 4XY 0.16092 0.02403 0.28780 -0.04538 0.05601 59 4XZ 0.09810 0.01815 0.20227 -0.06211 0.13140 60 4YZ 0.04302 0.00984 0.06537 0.02547 0.19135 61 5 C 1S -0.00876 0.01116 0.02550 -0.00799 -0.01518 62 2S -0.07607 0.10822 0.31998 -0.14557 -0.17852 63 2PX 0.11634 -0.14125 0.01977 -0.00560 0.05060 64 2PY -0.01552 0.00975 -0.01889 0.03490 0.04831 65 2PZ -0.02713 0.05485 0.00821 0.10760 -0.09713 66 3S 0.60559 -1.65712 -0.92514 -0.13196 0.98791 67 3PX -0.27252 0.75767 -0.15978 0.29105 -0.03767 68 3PY 0.14045 0.05580 -0.25712 0.06406 0.19508 69 3PZ -0.15535 0.73003 0.07845 0.12543 -0.26376 70 4XX -0.08173 0.09642 -0.15994 0.01247 0.03921 71 4YY -0.02741 0.00413 0.03119 -0.01736 0.05390 72 4ZZ 0.09954 -0.10364 0.15502 -0.01151 -0.09873 73 4XY -0.16090 0.02414 -0.28768 -0.04563 -0.05598 74 4XZ 0.09807 -0.01824 0.20218 0.06232 0.13138 75 4YZ -0.04300 0.00984 -0.06537 0.02533 -0.19138 76 6 C 1S -0.00100 -0.00077 -0.03062 -0.03115 -0.00604 77 2S 0.01670 -0.20841 -0.35347 -0.64145 0.04308 78 2PX -0.05035 0.19405 0.06786 0.11836 0.00943 79 2PY -0.07919 0.06672 -0.03657 0.04193 -0.03940 80 2PZ -0.00580 -0.09652 0.03723 0.03270 0.02637 81 3S -0.02389 2.13466 1.31288 2.40708 -0.17920 82 3PX 0.27418 -0.16800 0.12618 0.12814 0.23801 83 3PY 0.49533 -1.88335 0.33191 -0.76081 0.54497 84 3PZ -0.38785 0.68799 0.03856 -0.54781 -0.83968 85 4XX 0.14757 -0.03030 -0.03530 0.20760 0.05014 86 4YY -0.04503 0.07766 0.03739 -0.07438 0.00720 87 4ZZ -0.11620 -0.00320 -0.03367 -0.14440 -0.06459 88 4XY 0.01035 0.03736 0.25408 -0.00249 0.01543 89 4XZ -0.10679 0.01959 -0.18620 -0.00482 -0.01454 90 4YZ -0.10276 0.14834 0.08569 -0.09061 0.06504 91 7 H 1S 0.17052 -0.44195 0.09241 -0.12982 0.09589 92 2S 0.18643 -0.85125 0.23706 -0.35058 0.29634 93 8 H 1S 0.17043 0.44197 0.09271 0.12991 0.09598 94 2S 0.18627 0.85114 0.23755 0.35085 0.29651 95 9 H 1S -0.06436 -0.24998 -0.19634 0.00843 -0.13861 96 2S -0.21997 -0.43100 -0.27345 -0.00692 -0.19645 97 10 H 1S -0.01755 -0.18232 0.06177 0.03245 -0.07644 98 2S -0.28421 -0.32819 0.15915 -0.17312 -0.09905 99 11 H 1S -0.01753 0.18229 0.06197 -0.03239 -0.07636 100 2S -0.28428 0.32798 0.15935 0.17334 -0.09897 101 12 H 1S -0.06444 0.25021 -0.19613 -0.00856 -0.13852 102 2S -0.22001 0.43123 -0.27307 0.00671 -0.19630 103 13 H 1S -0.01870 -0.13106 0.14760 -0.17139 -0.01190 104 2S 0.07824 -0.20130 0.12147 -0.03237 -0.03463 105 14 H 1S -0.01873 0.13101 0.14763 0.17157 -0.01186 106 2S 0.07829 0.20122 0.12175 0.03245 -0.03453 107 15 C 1S -0.00386 0.01657 0.00715 0.02110 -0.00049 108 2S 0.00348 -0.08820 0.13997 0.09055 0.17190 109 2PX -0.01533 -0.10453 0.06905 -0.00594 0.07961 110 2PY 0.03601 -0.01762 -0.00616 0.03434 0.05611 111 2PZ 0.01482 -0.08307 0.02806 0.02014 0.02911 112 3S -0.10994 -0.18987 -0.34418 0.74612 -0.30705 113 3PX 0.06436 0.02090 -0.08168 -0.98343 -0.21216 114 3PY -0.12156 0.27869 -0.09926 -0.90134 -0.22846 115 3PZ -0.07403 0.57238 -0.02708 0.70290 0.03675 116 4XX 0.21492 0.10709 -0.09940 0.02313 -0.07296 117 4YY -0.00072 0.00397 0.03978 0.00395 0.03295 118 4ZZ -0.22838 -0.06484 0.04312 0.06367 0.00138 119 4XY -0.14689 0.01608 0.06075 -0.00412 -0.02552 120 4XZ 0.02645 0.04688 -0.02044 0.01963 -0.01796 121 4YZ -0.19396 -0.04319 0.07850 -0.04864 -0.01800 122 16 C 1S -0.00384 -0.01659 0.00716 -0.02111 -0.00048 123 2S 0.00373 0.08787 0.14024 -0.09055 0.17204 124 2PX -0.01535 0.10443 0.06912 0.00599 0.07965 125 2PY -0.03604 -0.01767 0.00614 0.03428 -0.05613 126 2PZ 0.01481 0.08302 0.02818 -0.02017 0.02915 127 3S -0.11117 0.19043 -0.34416 -0.74617 -0.30716 128 3PX 0.06463 -0.02088 -0.08231 0.98324 -0.21245 129 3PY 0.12122 0.27869 0.09969 -0.90122 0.22866 130 3PZ -0.07369 -0.57222 -0.02714 -0.70255 0.03679 131 4XX 0.21500 -0.10688 -0.09940 -0.02332 -0.07296 132 4YY -0.00065 -0.00405 0.03975 -0.00394 0.03296 133 4ZZ -0.22852 0.06471 0.04319 -0.06353 0.00139 134 4XY 0.14689 0.01632 -0.06073 -0.00404 0.02552 135 4XZ 0.02643 -0.04681 -0.02048 -0.01964 -0.01798 136 4YZ 0.19401 -0.04300 -0.07846 -0.04866 0.01801 137 17 C 1S 0.00077 0.00001 -0.00742 0.00000 -0.00680 138 2S 0.01675 0.00009 -0.12544 -0.00006 -0.07173 139 2PX 0.00494 0.00001 -0.01564 0.00002 0.06206 140 2PY 0.00001 -0.03451 -0.00010 0.22517 -0.00003 141 2PZ 0.03080 0.00002 -0.04163 -0.00005 -0.01866 142 3S 0.03707 -0.00026 0.46522 0.00031 0.66417 143 3PX -0.12314 -0.00015 0.11270 -0.00001 -0.01760 144 3PY 0.00008 -0.28116 -0.00033 0.72593 -0.00011 145 3PZ -0.34158 -0.00016 0.18396 -0.00003 -0.18281 146 4XX -0.09705 -0.00004 0.02623 0.00001 -0.03329 147 4YY 0.02013 0.00004 0.02673 0.00002 0.04152 148 4ZZ 0.08016 0.00000 -0.04823 -0.00001 -0.00096 149 4XY -0.00019 0.21280 0.00002 0.06656 0.00000 150 4XZ -0.03041 -0.00002 0.04434 0.00002 -0.03231 151 4YZ -0.00020 0.27191 0.00008 -0.09107 0.00002 152 18 H 1S -0.01365 -0.10326 0.05910 -0.24362 0.04607 153 2S 0.03320 -0.14327 0.06985 -0.37986 0.11080 154 19 H 1S 0.01705 0.00005 -0.03680 0.00000 -0.03030 155 2S 0.19119 0.00015 -0.23545 -0.00011 -0.00632 156 20 H 1S -0.01377 0.10322 0.05899 0.24368 0.04601 157 2S 0.03301 0.14330 0.06980 0.38006 0.11072 158 21 O 1S -0.00038 -0.00264 -0.00128 0.05076 0.01115 159 2S -0.04536 -0.00100 0.00719 0.82349 0.14861 160 2PX -0.08885 0.12760 -0.00096 -0.02277 -0.03656 161 2PY -0.02569 0.04647 -0.00146 -0.19775 -0.05593 162 2PZ -0.02740 -0.02987 0.04194 0.07305 -0.00279 163 3S 0.09407 -0.03012 -0.00476 -2.36724 -0.47532 164 3PX 0.27555 -0.39462 0.05273 0.04321 0.15509 165 3PY 0.09965 -0.14650 0.02800 0.79113 0.27364 166 3PZ 0.13960 0.07911 -0.17930 -0.16020 -0.03672 167 4XX -0.22322 -0.16311 0.08897 0.13931 0.05502 168 4YY 0.02326 -0.01342 -0.04510 0.39740 0.04826 169 4ZZ 0.15848 0.16971 -0.04352 0.10224 0.01048 170 4XY 0.08483 -0.11719 -0.01307 -0.03637 0.01813 171 4XZ -0.08437 -0.00748 0.03149 -0.15585 -0.03346 172 4YZ 0.12888 -0.05756 -0.06722 -0.03020 -0.01965 173 22 O 1S -0.00039 0.00265 -0.00125 -0.05075 0.01116 174 2S -0.04553 0.00103 0.00782 -0.82336 0.14880 175 2PX -0.08875 -0.12767 -0.00102 0.02272 -0.03658 176 2PY 0.02563 0.04648 0.00164 -0.19774 0.05597 177 2PZ -0.02732 0.02980 0.04204 -0.07300 -0.00277 178 3S 0.09464 0.02989 -0.00644 2.36675 -0.47585 179 3PX 0.27528 0.39469 0.05297 -0.04310 0.15514 180 3PY -0.09944 -0.14660 -0.02868 0.79097 -0.27385 181 3PZ 0.13937 -0.07877 -0.17950 0.15998 -0.03674 182 4XX -0.22350 0.16294 0.08913 -0.13915 0.05506 183 4YY 0.02316 0.01343 -0.04476 -0.39744 0.04837 184 4ZZ 0.15871 -0.16951 -0.04352 -0.10224 0.01048 185 4XY -0.08460 -0.11728 0.01306 -0.03636 -0.01813 186 4XZ -0.08437 0.00743 0.03135 0.15588 -0.03349 187 4YZ -0.12868 -0.05770 0.06722 -0.03004 0.01965 188 23 H 1S -0.02912 0.00000 -0.03789 -0.00004 -0.03846 189 2S -0.02222 -0.00002 -0.00259 -0.00005 -0.13428 126 127 128 129 130 V V V V V Eigenvalues -- 1.58531 1.63997 1.66107 1.72040 1.72342 1 1 C 1S 0.00886 -0.01619 -0.01321 0.00191 0.00712 2 2S 0.08456 -0.44101 -0.29814 0.04335 0.01819 3 2PX 0.01944 0.14528 0.08142 -0.00707 0.00726 4 2PY 0.03681 0.02994 -0.00638 -0.10127 -0.02866 5 2PZ -0.01441 -0.03084 -0.01759 -0.01933 -0.04802 6 3S -0.58735 1.82091 1.23533 0.06436 -0.30209 7 3PX 0.22943 -1.08931 -0.48764 0.07076 0.19594 8 3PY -0.24848 -0.85097 -0.67272 0.29231 0.08243 9 3PZ -0.11388 1.25583 0.61131 -0.09029 -0.08230 10 4XX -0.04489 0.24385 0.08666 -0.01984 -0.17736 11 4YY 0.03281 -0.01246 0.00083 -0.09001 0.00098 12 4ZZ 0.04304 -0.20695 -0.08535 0.12280 0.20088 13 4XY 0.07930 0.01584 -0.01731 -0.12221 -0.03019 14 4XZ -0.03928 0.06670 0.03825 0.04758 0.02488 15 4YZ -0.04063 -0.09571 -0.05282 -0.01504 -0.00566 16 2 C 1S 0.00886 0.01619 0.01321 0.00191 0.00711 17 2S 0.08462 0.44098 0.29811 0.04333 0.01816 18 2PX 0.01938 -0.14529 -0.08141 -0.00706 0.00720 19 2PY -0.03678 0.02996 -0.00638 0.10128 0.02865 20 2PZ -0.01442 0.03085 0.01758 -0.01935 -0.04799 21 3S -0.58727 -1.82057 -1.23529 0.06461 -0.30164 22 3PX 0.22969 1.08906 0.48750 0.07067 0.19575 23 3PY 0.24856 -0.85129 -0.67278 -0.29231 -0.08245 24 3PZ -0.11409 -1.25552 -0.61111 -0.09015 -0.08211 25 4XX -0.04502 -0.24379 -0.08663 -0.01983 -0.17741 26 4YY 0.03284 0.01240 -0.00087 -0.09002 0.00100 27 4ZZ 0.04313 0.20694 0.08536 0.12279 0.20096 28 4XY -0.07928 0.01587 -0.01732 0.12222 0.03019 29 4XZ -0.03930 -0.06673 -0.03826 0.04754 0.02494 30 4YZ 0.04060 -0.09575 -0.05283 0.01508 0.00566 31 3 C 1S -0.06585 0.00882 0.02093 -0.00387 -0.00646 32 2S -0.86140 0.21254 0.24360 0.00380 -0.14042 33 2PX 0.12197 -0.04607 -0.02973 -0.01768 -0.00268 34 2PY 0.03391 0.05603 0.01752 0.01670 -0.04948 35 2PZ 0.06051 -0.11498 -0.03250 0.08978 -0.03350 36 3S 2.89450 0.70129 -0.02454 0.21962 0.44315 37 3PX -0.56267 0.18089 0.19380 -0.07411 -0.04736 38 3PY -0.24706 0.40064 0.29727 0.31942 0.55551 39 3PZ 0.09246 0.11824 0.17454 0.12159 -0.12045 40 4XX 0.01472 0.21299 0.09825 0.05791 0.09064 41 4YY -0.05882 -0.01234 0.03546 -0.02510 -0.08375 42 4ZZ -0.01480 -0.20032 -0.09851 -0.01130 0.00700 43 4XY 0.13110 0.18214 0.08504 0.04385 0.01989 44 4XZ 0.08619 -0.04657 0.01101 0.09314 0.04479 45 4YZ 0.10417 0.21144 0.09648 -0.16222 0.01454 46 4 C 1S 0.02591 0.00199 0.01454 0.01473 0.00451 47 2S 0.33606 0.04664 0.26384 0.19261 0.08074 48 2PX -0.02968 -0.06841 -0.04873 -0.04070 0.00053 49 2PY -0.00504 0.00556 -0.01057 -0.06961 0.05023 50 2PZ 0.05334 -0.03429 -0.02605 -0.06464 -0.05620 51 3S -1.44885 -0.35115 -0.95065 -0.58014 -0.13349 52 3PX -0.02087 0.41007 0.21832 0.11524 -0.01597 53 3PY 0.48940 -0.20985 -0.30376 0.12693 -0.17481 54 3PZ 0.32258 0.20120 0.00195 0.25151 0.19274 55 4XX -0.03711 0.00065 -0.00065 -0.04658 0.08736 56 4YY 0.01475 -0.02182 -0.01099 0.20203 0.04824 57 4ZZ 0.03342 0.01301 0.01303 -0.13483 -0.14494 58 4XY -0.00082 0.05654 0.00551 0.04703 -0.05514 59 4XZ -0.12912 -0.07508 -0.04121 0.07550 0.04380 60 4YZ -0.21132 -0.06636 -0.06020 -0.10455 0.20627 61 5 C 1S 0.02591 -0.00200 -0.01454 0.01477 0.00441 62 2S 0.33607 -0.04679 -0.26381 0.19306 0.07953 63 2PX -0.02966 0.06842 0.04872 -0.04069 0.00055 64 2PY 0.00505 0.00559 -0.01058 0.06962 -0.05029 65 2PZ 0.05334 0.03426 0.02602 -0.06468 -0.05608 66 3S -1.44906 0.35193 0.95073 -0.58193 -0.12925 67 3PX -0.02118 -0.41000 -0.21831 0.11513 -0.01599 68 3PY -0.48937 -0.20970 -0.30372 -0.12661 0.17408 69 3PZ 0.32274 -0.20141 -0.00193 0.25179 0.19218 70 4XX -0.03707 -0.00066 0.00063 -0.04658 0.08734 71 4YY 0.01482 0.02179 0.01097 0.20205 0.04820 72 4ZZ 0.03331 -0.01298 -0.01300 -0.13483 -0.14492 73 4XY 0.00084 0.05655 0.00549 -0.04701 0.05513 74 4XZ -0.12909 0.07513 0.04122 0.07550 0.04391 75 4YZ 0.21132 -0.06641 -0.06025 0.10453 -0.20643 76 6 C 1S -0.06585 -0.00879 -0.02092 -0.00389 -0.00645 77 2S -0.86152 -0.21210 -0.24351 0.00368 -0.14037 78 2PX 0.12200 0.04602 0.02972 -0.01769 -0.00264 79 2PY -0.03386 0.05603 0.01751 -0.01669 0.04954 80 2PZ 0.06055 0.11498 0.03250 0.08982 -0.03361 81 3S 2.89455 -0.70281 0.02426 0.22044 0.44230 82 3PX -0.56272 -0.18060 -0.19369 -0.07419 -0.04701 83 3PY 0.24683 0.40088 0.29741 -0.31960 -0.55556 84 3PZ 0.09253 -0.11840 -0.17461 0.12182 -0.12083 85 4XX 0.01461 -0.21294 -0.09824 0.05791 0.09056 86 4YY -0.05881 0.01240 -0.03545 -0.02504 -0.08376 87 4ZZ -0.01467 0.20024 0.09847 -0.01136 0.00702 88 4XY -0.13103 0.18222 0.08505 -0.04382 -0.01998 89 4XZ 0.08626 0.04655 -0.01103 0.09319 0.04464 90 4YZ -0.10405 0.21150 0.09649 0.16220 -0.01445 91 7 H 1S -0.02214 0.27153 0.14177 -0.03456 -0.03725 92 2S 0.01985 0.52883 0.24196 -0.09451 -0.03971 93 8 H 1S -0.02219 -0.27149 -0.14174 -0.03457 -0.03721 94 2S 0.01976 -0.52878 -0.24190 -0.09450 -0.03966 95 9 H 1S -0.40067 -0.01182 0.04630 0.09662 0.09016 96 2S -0.42939 0.12525 0.12473 0.09157 0.24600 97 10 H 1S 0.10231 0.11423 0.05523 0.01431 0.05442 98 2S 0.14266 0.01877 0.21793 0.17093 -0.08440 99 11 H 1S 0.10229 -0.11431 -0.05522 0.01443 0.05408 100 2S 0.14258 -0.01877 -0.21791 0.17102 -0.08463 101 12 H 1S -0.40060 0.01198 -0.04629 0.09657 0.09025 102 2S -0.42934 -0.12521 -0.12478 0.09157 0.24611 103 13 H 1S 0.13091 0.04077 -0.04372 0.01012 0.03355 104 2S 0.13306 0.18484 0.02272 -0.03847 -0.05534 105 14 H 1S 0.13088 -0.04086 0.04373 0.00999 0.03387 106 2S 0.13301 -0.18489 -0.02274 -0.03857 -0.05513 107 15 C 1S 0.04041 0.01145 0.02966 0.00049 0.02804 108 2S 0.60451 0.17737 0.43730 -0.06652 0.23558 109 2PX 0.05271 0.02980 0.15248 -0.04967 0.06290 110 2PY 0.06554 -0.02328 0.05152 0.06867 0.02146 111 2PZ 0.00406 -0.03324 0.03689 -0.00714 0.05308 112 3S -1.95227 -0.15861 -1.51220 0.27845 -1.27474 113 3PX 0.01988 -0.73193 -0.44945 -0.16484 0.11226 114 3PY -0.80102 0.35761 -0.20329 -0.05454 -0.70031 115 3PZ -0.31276 0.42070 0.50471 0.12515 0.00235 116 4XX -0.13151 -0.09444 0.25040 0.00433 0.10740 117 4YY 0.01153 0.00610 0.00867 0.02773 -0.02796 118 4ZZ 0.14565 0.11823 -0.23955 -0.03053 -0.02974 119 4XY -0.13909 -0.06861 0.04763 0.04737 0.33865 120 4XZ 0.05068 -0.04524 0.06135 -0.05655 0.19735 121 4YZ -0.14713 -0.01642 -0.15478 -0.03905 0.13484 122 16 C 1S 0.04041 -0.01148 -0.02967 0.00049 0.02806 123 2S 0.60436 -0.17766 -0.43751 -0.06660 0.23570 124 2PX 0.05264 -0.02983 -0.15247 -0.04969 0.06288 125 2PY -0.06557 -0.02328 0.05148 -0.06865 -0.02157 126 2PZ 0.00408 0.03322 -0.03689 -0.00712 0.05301 127 3S -1.95164 0.15964 1.51251 0.27862 -1.27542 128 3PX 0.02014 0.73192 0.44929 -0.16474 0.11224 129 3PY 0.80136 0.35715 -0.20327 0.05439 0.70058 130 3PZ -0.31296 -0.42063 -0.50451 0.12494 0.00280 131 4XX -0.13145 0.09444 -0.25040 0.00432 0.10743 132 4YY 0.01158 -0.00609 -0.00873 0.02773 -0.02806 133 4ZZ 0.14554 -0.11826 0.23959 -0.03053 -0.02962 134 4XY 0.13906 -0.06856 0.04766 -0.04735 -0.33870 135 4XZ 0.05067 0.04518 -0.06136 -0.05655 0.19750 136 4YZ 0.14711 -0.01641 -0.15482 0.03903 -0.13480 137 17 C 1S -0.04134 0.00001 0.00001 -0.05877 -0.02095 138 2S -0.49560 0.00008 0.00008 -0.84813 -0.19232 139 2PX -0.01187 0.00000 0.00000 0.02828 0.06418 140 2PY -0.00002 0.01587 0.08177 0.00000 -0.00004 141 2PZ -0.09204 0.00003 -0.00002 -0.07639 -0.13574 142 3S 2.24399 -0.00044 -0.00026 3.65183 1.54469 143 3PX 0.26804 -0.00008 -0.00004 0.60591 0.19842 144 3PY -0.00003 -0.03208 0.23344 -0.00005 -0.00008 145 3PZ -0.11172 -0.00004 0.00005 -0.75958 0.12262 146 4XX 0.02134 0.00000 -0.00001 -0.00337 -0.11161 147 4YY 0.05039 -0.00001 0.00000 0.14486 0.22894 148 4ZZ -0.03714 0.00001 0.00001 -0.11957 -0.09287 149 4XY -0.00002 0.03198 -0.10536 -0.00001 0.00000 150 4XZ 0.01880 -0.00003 0.00003 -0.19454 0.22969 151 4YZ -0.00003 0.04287 -0.13026 -0.00003 -0.00002 152 18 H 1S 0.16783 -0.00415 -0.34671 -0.04159 0.33571 153 2S 0.33047 -0.10324 -0.44341 0.02793 0.31074 154 19 H 1S -0.18739 0.00005 0.00003 -0.12929 -0.17540 155 2S -0.33595 0.00009 0.00000 -0.33625 -0.26827 156 20 H 1S 0.16787 0.00401 0.34678 -0.04152 0.33554 157 2S 0.33050 0.10308 0.44347 0.02810 0.31035 158 21 O 1S -0.00353 0.02179 -0.00012 0.05702 -0.00432 159 2S -0.06690 0.45293 -0.05885 0.82040 -0.00110 160 2PX -0.13682 0.07079 -0.01637 -0.03148 -0.04587 161 2PY -0.08837 -0.05014 0.02748 -0.08050 -0.15033 162 2PZ 0.12580 -0.05583 0.10630 -0.02316 0.07645 163 3S 0.23633 -1.24097 0.04352 -2.74989 0.12782 164 3PX 0.73388 -0.36036 0.25269 0.20497 0.55113 165 3PY 0.42547 0.15267 0.05208 0.90310 0.47108 166 3PZ -0.60160 0.22940 -0.24473 -0.13072 -0.58268 167 4XX 0.00878 0.20403 -0.27246 0.14556 0.00098 168 4YY -0.08092 0.11480 0.10935 0.38148 -0.10728 169 4ZZ 0.02455 -0.01777 0.14051 0.03778 0.11345 170 4XY -0.01818 -0.13355 0.15299 -0.03959 0.14821 171 4XZ 0.05813 -0.11004 -0.01016 -0.24344 0.08465 172 4YZ -0.08771 -0.15811 0.29311 -0.07084 -0.05502 173 22 O 1S -0.00353 -0.02178 0.00012 0.05702 -0.00432 174 2S -0.06688 -0.45286 0.05884 0.82046 -0.00121 175 2PX -0.13680 -0.07075 0.01637 -0.03147 -0.04590 176 2PY 0.08840 -0.05018 0.02747 0.08052 0.15027 177 2PZ 0.12582 0.05577 -0.10630 -0.02318 0.07644 178 3S 0.23632 1.24069 -0.04357 -2.74996 0.12793 179 3PX 0.73387 0.36005 -0.25279 0.20491 0.55128 180 3PY -0.42565 0.15279 0.05212 -0.90314 -0.47115 181 3PZ -0.60160 -0.22909 0.24480 -0.13052 -0.58277 182 4XX 0.00874 -0.20406 0.27249 0.14561 0.00088 183 4YY -0.08089 -0.11478 -0.10931 0.38149 -0.10718 184 4ZZ 0.02458 0.01782 -0.14056 0.03774 0.11341 185 4XY 0.01817 -0.13351 0.15294 0.03959 -0.14820 186 4XZ 0.05813 0.10999 0.01015 -0.24348 0.08484 187 4YZ 0.08771 -0.15812 0.29311 0.07083 0.05497 188 23 H 1S -0.23764 0.00004 0.00003 -0.28657 -0.09341 189 2S -0.17554 0.00002 0.00003 -0.31723 -0.09765 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77090 1.79420 1.86000 1.87774 1 1 C 1S 0.01125 0.00161 -0.00062 -0.01333 0.01746 2 2S 0.12872 -0.04615 -0.03931 0.04278 0.13347 3 2PX 0.01428 -0.02877 0.06883 -0.03670 -0.04023 4 2PY -0.00460 0.10438 -0.07967 -0.10487 -0.01519 5 2PZ -0.01996 0.05754 -0.12899 0.06131 0.05689 6 3S -0.66545 0.03738 -0.15213 1.12862 -0.50123 7 3PX 0.42310 0.01476 0.38249 -0.36587 0.20910 8 3PY 0.19058 -0.12033 0.49063 -0.44225 -0.04681 9 3PZ -0.38734 -0.05083 -0.43217 0.50670 -0.14960 10 4XX -0.00198 -0.02474 -0.17808 0.03264 0.00852 11 4YY -0.01889 0.17847 0.02446 0.12606 0.01565 12 4ZZ -0.02463 -0.15707 0.15876 -0.13248 0.04023 13 4XY -0.03991 0.08704 -0.00666 -0.05167 0.00713 14 4XZ -0.11777 0.10978 -0.22737 0.01494 0.28966 15 4YZ -0.01839 -0.01910 -0.20109 -0.00365 0.00624 16 2 C 1S -0.01126 0.00161 -0.00062 0.01332 0.01745 17 2S -0.12879 -0.04611 -0.03929 -0.04281 0.13354 18 2PX -0.01429 -0.02878 0.06883 0.03667 -0.04028 19 2PY -0.00463 -0.10439 0.07961 -0.10492 0.01532 20 2PZ 0.02000 0.05756 -0.12899 -0.06129 0.05692 21 3S 0.66565 0.03708 -0.15235 -1.12833 -0.50053 22 3PX -0.42333 0.01490 0.38258 0.36571 0.20883 23 3PY 0.19092 0.12007 -0.49080 -0.44229 0.04703 24 3PZ 0.38751 -0.05106 -0.43223 -0.50645 -0.14899 25 4XX 0.00213 -0.02476 -0.17809 -0.03266 0.00842 26 4YY 0.01887 0.17847 0.02451 -0.12606 0.01570 27 4ZZ 0.02450 -0.15706 0.15873 0.13249 0.04028 28 4XY -0.03988 -0.08701 0.00663 -0.05168 -0.00697 29 4XZ 0.11784 0.10979 -0.22735 -0.01494 0.28977 30 4YZ -0.01840 0.01903 0.20114 -0.00359 -0.00629 31 3 C 1S -0.02083 0.00895 -0.01305 -0.01184 -0.00025 32 2S -0.21961 -0.15014 -0.42511 0.02969 -0.08232 33 2PX -0.01549 0.10631 0.05172 -0.04976 0.09418 34 2PY 0.08125 -0.01628 -0.17802 0.05542 0.03138 35 2PZ 0.16327 -0.16028 -0.07970 0.02018 -0.01118 36 3S 1.44194 0.16632 1.04185 0.80879 0.31363 37 3PX -0.50950 -0.19350 0.05072 0.53074 -0.05475 38 3PY 0.00130 0.12671 1.24020 0.64346 0.40295 39 3PZ 0.64767 0.22915 0.24863 0.03749 -0.19191 40 4XX 0.03777 0.00102 -0.03388 0.00846 0.15817 41 4YY -0.00260 -0.04565 0.07297 -0.12203 -0.12115 42 4ZZ 0.01903 0.08847 -0.02367 0.11663 0.04448 43 4XY -0.13130 -0.12428 0.15873 0.36433 -0.14603 44 4XZ 0.14268 -0.03968 -0.01942 0.33695 0.15175 45 4YZ 0.03590 0.24423 0.06008 -0.09701 -0.01480 46 4 C 1S 0.12518 -0.00035 0.00847 0.00079 -0.00962 47 2S 1.56357 0.14136 0.14174 0.27151 -0.08529 48 2PX -0.02237 -0.05754 0.02214 0.12188 -0.03189 49 2PY -0.06208 0.22720 0.09250 0.00459 0.05443 50 2PZ -0.12562 0.09406 -0.00637 -0.05129 0.02298 51 3S -5.60412 -0.22421 -0.61817 -0.87318 0.29344 52 3PX 0.03110 0.14684 -0.25644 -1.41167 0.02959 53 3PY -0.91686 -0.24918 -0.20171 -0.29279 -0.22971 54 3PZ 0.81664 0.02750 0.31813 0.05453 0.08134 55 4XX 0.02069 0.10456 0.10923 0.23049 0.11869 56 4YY -0.02761 -0.30986 0.03446 0.03633 -0.07182 57 4ZZ 0.05505 0.19226 -0.16324 -0.28338 -0.03566 58 4XY -0.00578 -0.11452 -0.01424 -0.26253 0.02196 59 4XZ -0.08583 -0.09076 0.10696 0.01443 0.06920 60 4YZ -0.13255 0.16761 0.36408 0.03471 0.02334 61 5 C 1S -0.12518 -0.00036 0.00845 -0.00079 -0.00966 62 2S -1.56366 0.14129 0.14151 -0.27158 -0.08568 63 2PX 0.02237 -0.05756 0.02211 -0.12189 -0.03184 64 2PY -0.06197 -0.22720 -0.09253 0.00465 -0.05439 65 2PZ 0.12565 0.09410 -0.00636 0.05128 0.02300 66 3S 5.60440 -0.22390 -0.61720 0.87338 0.29466 67 3PX -0.03104 0.14688 -0.25620 1.41170 0.02921 68 3PY -0.91718 0.24919 0.20164 -0.29299 0.22940 69 3PZ -0.81667 0.02739 0.31801 -0.05458 0.08120 70 4XX -0.02081 0.10456 0.10917 -0.23061 0.11870 71 4YY 0.02762 -0.30993 0.03437 -0.03627 -0.07179 72 4ZZ -0.05492 0.19232 -0.16311 0.28343 -0.03569 73 4XY -0.00580 0.11446 0.01421 -0.26255 -0.02204 74 4XZ 0.08582 -0.09077 0.10701 -0.01450 0.06934 75 4YZ -0.13231 -0.16752 -0.36418 0.03488 -0.02324 76 6 C 1S 0.02083 0.00895 -0.01304 0.01185 -0.00027 77 2S 0.21974 -0.15012 -0.42500 -0.02952 -0.08245 78 2PX 0.01553 0.10630 0.05173 0.04975 0.09416 79 2PY 0.08113 0.01624 0.17799 0.05537 -0.03124 80 2PZ -0.16319 -0.16026 -0.07974 -0.02019 -0.01123 81 3S -1.44233 0.16607 1.04126 -0.80929 0.31413 82 3PX 0.50951 -0.19347 0.05061 -0.53072 -0.05447 83 3PY 0.00186 -0.12654 -1.23998 0.64399 -0.40364 84 3PZ -0.64778 0.22906 0.24874 -0.03761 -0.19186 85 4XX -0.03780 0.00104 -0.03389 -0.00843 0.15815 86 4YY 0.00267 -0.04576 0.07295 0.12202 -0.12091 87 4ZZ -0.01906 0.08855 -0.02365 -0.11667 0.04426 88 4XY -0.13125 0.12431 -0.15865 0.36428 0.14598 89 4XZ -0.14264 -0.03976 -0.01949 -0.33703 0.15176 90 4YZ 0.03598 -0.24421 -0.06006 -0.09704 0.01498 91 7 H 1S -0.12127 0.05674 -0.39234 0.13906 0.12572 92 2S -0.17745 0.00015 -0.22480 0.18606 -0.04259 93 8 H 1S 0.12140 0.05667 -0.39238 -0.13905 0.12593 94 2S 0.17756 0.00005 -0.22485 -0.18600 -0.04243 95 9 H 1S -0.13477 0.06204 0.09435 0.13462 0.14730 96 2S -0.17841 -0.00721 0.38265 0.15260 0.13316 97 10 H 1S 0.43467 0.00265 0.03719 -0.28157 -0.05706 98 2S 0.33040 0.06385 -0.15428 -0.34557 -0.13406 99 11 H 1S -0.43469 0.00265 0.03719 0.28157 -0.05724 100 2S -0.33034 0.06383 -0.15429 0.34560 -0.13428 101 12 H 1S 0.13468 0.06205 0.09440 -0.13471 0.14720 102 2S 0.17812 -0.00723 0.38263 -0.15276 0.13345 103 13 H 1S -0.40235 -0.04102 0.08455 -0.20807 -0.09644 104 2S -0.24821 -0.03880 0.03964 -0.39233 -0.06888 105 14 H 1S 0.40230 -0.04101 0.08464 0.20810 -0.09630 106 2S 0.24824 -0.03878 0.03979 0.39235 -0.06894 107 15 C 1S -0.00441 0.00093 0.01067 -0.00721 0.01814 108 2S 0.02474 -0.01287 0.11727 -0.15399 0.34207 109 2PX 0.00470 0.01369 -0.05849 -0.03455 -0.09236 110 2PY -0.10180 0.04657 -0.07241 0.00377 0.02097 111 2PZ 0.09579 -0.03143 0.02695 -0.01810 0.19967 112 3S -0.55768 0.02133 0.05541 0.62435 -0.43638 113 3PX 0.66935 -0.11324 0.00072 -0.02020 0.01794 114 3PY 0.83842 -0.08732 0.39901 -0.30336 -0.01022 115 3PZ -0.98711 0.07775 -0.28732 0.09425 -0.18508 116 4XX 0.00605 0.01892 -0.05976 -0.01987 -0.08675 117 4YY 0.01858 0.02055 0.03285 0.00555 0.11481 118 4ZZ -0.08146 -0.05421 0.03541 0.03309 -0.06591 119 4XY -0.10630 0.07352 -0.16397 0.04390 -0.20424 120 4XZ -0.09138 -0.07374 -0.11054 -0.00115 0.13722 121 4YZ 0.02606 -0.05049 0.00512 0.04271 0.26356 122 16 C 1S 0.00439 0.00093 0.01067 0.00721 0.01816 123 2S -0.02481 -0.01290 0.11718 0.15401 0.34221 124 2PX -0.00476 0.01368 -0.05851 0.03452 -0.09238 125 2PY -0.10181 -0.04659 0.07240 0.00379 -0.02055 126 2PZ -0.09581 -0.03142 0.02693 0.01810 0.19964 127 3S 0.55845 0.02136 0.05597 -0.62433 -0.43575 128 3PX -0.66942 -0.11324 0.00044 0.02027 0.01830 129 3PY 0.83807 0.08730 -0.39875 -0.30337 0.01157 130 3PZ 0.98691 0.07771 -0.28703 -0.09415 -0.18385 131 4XX -0.00614 0.01893 -0.05973 0.01992 -0.08670 132 4YY -0.01850 0.02055 0.03285 -0.00560 0.11483 133 4ZZ 0.08142 -0.05422 0.03540 -0.03305 -0.06591 134 4XY -0.10602 -0.07355 0.16394 0.04389 0.20481 135 4XZ 0.09125 -0.07373 -0.11055 0.00124 0.13760 136 4YZ 0.02619 0.05049 -0.00513 0.04272 -0.26374 137 17 C 1S 0.00000 -0.02973 -0.01145 0.00000 -0.03006 138 2S -0.00009 -0.45815 -0.14936 0.00002 -0.28435 139 2PX -0.00004 -0.02926 -0.09247 0.00003 -0.07289 140 2PY -0.10018 -0.00002 -0.00001 0.01875 0.00007 141 2PZ 0.00005 -0.06256 0.04582 0.00000 0.02803 142 3S -0.00003 1.87516 -0.00915 0.00009 0.93777 143 3PX 0.00005 0.31855 0.12455 -0.00001 0.72039 144 3PY -0.19502 -0.00005 -0.00004 -0.01363 0.00021 145 3PZ -0.00015 -0.47225 -0.13237 -0.00001 0.04967 146 4XX 0.00006 0.03872 0.15274 -0.00002 0.15399 147 4YY -0.00010 0.15478 -0.19588 0.00001 -0.39646 148 4ZZ 0.00003 -0.17923 0.04503 0.00001 0.27184 149 4XY -0.09819 0.00000 -0.00002 0.03599 0.00000 150 4XZ -0.00012 -0.05059 -0.12551 0.00000 -0.20799 151 4YZ -0.00621 -0.00003 0.00003 0.06820 -0.00003 152 18 H 1S 0.17723 -0.04773 -0.09538 0.00886 0.26125 153 2S 0.60113 0.10175 -0.21680 -0.01303 -0.08179 154 19 H 1S 0.00003 -0.00296 -0.01389 -0.00002 -0.36273 155 2S 0.00006 -0.09459 0.09024 -0.00001 -0.08656 156 20 H 1S -0.17747 -0.04773 -0.09542 -0.00885 0.26056 157 2S -0.60138 0.10178 -0.21691 0.01304 -0.08237 158 21 O 1S -0.01605 0.02677 -0.00078 0.00052 0.00941 159 2S -0.12760 0.43326 -0.07315 -0.01544 0.12962 160 2PX 0.01719 -0.01187 -0.05329 -0.01832 -0.00225 161 2PY -0.04205 -0.02607 0.06275 0.00826 -0.03879 162 2PZ 0.02558 -0.01219 -0.00892 -0.00857 0.05841 163 3S 0.74944 -1.41799 0.10843 -0.04081 -0.41826 164 3PX 0.01994 0.14159 -0.02433 -0.00805 -0.09692 165 3PY -0.13138 0.46441 -0.19553 0.00554 0.16506 166 3PZ 0.02635 -0.09690 0.16004 0.01407 -0.09776 167 4XX 0.00929 0.05154 0.01730 0.02096 0.00718 168 4YY -0.16025 0.18219 0.03389 -0.01757 0.08601 169 4ZZ 0.01564 0.03308 -0.09924 -0.00391 0.00935 170 4XY 0.02334 -0.06680 -0.12538 0.00442 0.02752 171 4XZ -0.13655 -0.16401 0.01429 0.05709 0.07968 172 4YZ -0.05567 -0.10431 -0.00218 0.01781 0.15703 173 22 O 1S 0.01606 0.02677 -0.00077 -0.00052 0.00938 174 2S 0.12777 0.43331 -0.07299 0.01551 0.12972 175 2PX -0.01716 -0.01186 -0.05327 0.01834 -0.00216 176 2PY -0.04216 0.02607 -0.06272 0.00829 0.03921 177 2PZ -0.02563 -0.01219 -0.00891 0.00858 0.05849 178 3S -0.75010 -1.41810 0.10793 0.04066 -0.41801 179 3PX -0.02028 0.14157 -0.02441 0.00805 -0.09719 180 3PY -0.13120 -0.46445 0.19542 0.00546 -0.16564 181 3PZ -0.02596 -0.09682 0.16003 -0.01412 -0.09797 182 4XX -0.00930 0.05155 0.01731 -0.02094 0.00732 183 4YY 0.16041 0.18225 0.03394 0.01760 0.08512 184 4ZZ -0.01569 0.03304 -0.09921 0.00391 0.01001 185 4XY 0.02351 0.06680 0.12539 0.00439 -0.02800 186 4XZ 0.13643 -0.16402 0.01424 -0.05707 0.07931 187 4YZ -0.05575 0.10429 0.00216 0.01779 -0.15678 188 23 H 1S -0.00002 -0.20673 -0.07907 0.00000 -0.03309 189 2S 0.00001 -0.13975 0.06792 -0.00003 0.20132 136 137 138 139 140 V V V V V Eigenvalues -- 1.88529 1.90843 1.93559 1.95824 1.97649 1 1 C 1S -0.00127 -0.01176 0.00809 -0.00054 0.00030 2 2S 0.06128 -0.33230 -0.05926 -0.08522 0.04685 3 2PX -0.03098 0.04523 -0.02101 0.05784 -0.01280 4 2PY -0.04190 0.10034 0.08223 -0.17753 -0.07786 5 2PZ 0.02359 0.00532 0.01660 -0.05956 0.00766 6 3S 0.13724 0.61279 -0.13732 0.17769 -0.20494 7 3PX -0.05583 -0.25467 0.13891 -0.34520 -0.05891 8 3PY -0.15319 -0.10508 -0.10878 0.33934 0.04998 9 3PZ 0.19323 0.21565 -0.02362 0.46773 0.09421 10 4XX -0.01908 -0.15563 -0.20983 -0.10451 0.10939 11 4YY 0.03059 0.21566 0.20241 0.01483 -0.12299 12 4ZZ 0.00137 -0.14539 0.00751 0.05814 -0.00002 13 4XY -0.03807 -0.03268 0.01407 -0.09658 -0.19668 14 4XZ 0.06285 -0.12756 0.14354 0.11622 -0.04826 15 4YZ 0.01230 0.14870 0.00695 0.15023 0.20411 16 2 C 1S 0.00131 -0.01176 0.00808 0.00055 0.00030 17 2S -0.06088 -0.33229 -0.05924 0.08533 0.04675 18 2PX 0.03088 0.04523 -0.02103 -0.05788 -0.01278 19 2PY -0.04182 -0.10043 -0.08216 -0.17748 0.07774 20 2PZ -0.02348 0.00533 0.01662 0.05959 0.00764 21 3S -0.13847 0.61243 -0.13694 -0.17807 -0.20462 22 3PX 0.05635 -0.25444 0.13871 0.34536 -0.05887 23 3PY -0.15324 0.10520 0.10865 0.33928 -0.04964 24 3PZ -0.19362 0.21536 -0.02339 -0.46789 0.09415 25 4XX 0.01914 -0.15556 -0.20989 0.10454 0.10951 26 4YY -0.03063 0.21559 0.20243 -0.01480 -0.12312 27 4ZZ -0.00124 -0.14538 0.00754 -0.05817 0.00000 28 4XY -0.03808 0.03262 -0.01389 -0.09660 0.19654 29 4XZ -0.06223 -0.12765 0.14358 -0.11603 -0.04842 30 4YZ 0.01235 -0.14874 -0.00699 0.15026 -0.20402 31 3 C 1S -0.00092 0.00090 -0.00047 -0.02238 0.00854 32 2S 0.06212 -0.07403 -0.00391 -0.45039 -0.14099 33 2PX -0.02028 -0.03829 0.06484 0.04119 -0.10342 34 2PY -0.06502 0.02091 0.06629 -0.15532 -0.12439 35 2PZ -0.04870 -0.01929 0.02261 -0.05138 0.06914 36 3S -0.27055 -0.14604 0.11366 1.31291 -0.14525 37 3PX 0.18335 -0.20321 -0.21457 0.07916 0.23952 38 3PY 0.21529 -0.34671 0.24176 -0.16899 0.17816 39 3PZ -0.03379 0.25697 -0.17264 0.13908 -0.16008 40 4XX -0.03791 -0.09765 0.18824 -0.25745 -0.00298 41 4YY 0.10530 -0.03071 -0.08189 0.40708 0.00080 42 4ZZ -0.08173 0.07842 -0.04236 -0.09327 -0.03737 43 4XY 0.04896 -0.01402 -0.29697 0.13388 0.06869 44 4XZ -0.01297 -0.25161 0.00992 0.11382 -0.09550 45 4YZ -0.07501 0.04736 -0.10406 0.15442 -0.06260 46 4 C 1S -0.03184 0.03099 0.00552 0.00097 -0.01527 47 2S -0.31327 -0.12496 -0.24080 -0.14906 -0.04508 48 2PX 0.02980 -0.00914 0.06669 0.02870 0.05576 49 2PY -0.00269 -0.08253 -0.11088 -0.10596 0.05542 50 2PZ 0.01184 0.02285 0.01415 0.08712 0.03132 51 3S 1.12443 -0.29499 0.18967 0.13610 0.32558 52 3PX -0.19101 0.10220 0.10177 -0.51985 -0.16870 53 3PY 0.21099 0.29212 0.05765 0.60629 -0.18146 54 3PZ -0.16942 -0.03797 0.05768 -0.36447 -0.12825 55 4XX 0.01088 -0.29076 -0.00245 -0.07558 0.10321 56 4YY 0.02376 0.32146 0.22706 -0.05279 -0.18767 57 4ZZ -0.03296 -0.02347 -0.18634 0.16027 0.08941 58 4XY 0.01973 -0.13196 -0.24610 -0.05135 -0.00663 59 4XZ 0.06175 -0.21210 0.09432 -0.16603 0.05253 60 4YZ -0.00773 0.04116 -0.01588 -0.30050 0.03008 61 5 C 1S 0.03181 0.03102 0.00552 -0.00097 -0.01526 62 2S 0.31320 -0.12477 -0.24065 0.14906 -0.04507 63 2PX -0.02988 -0.00916 0.06669 -0.02872 0.05573 64 2PY -0.00284 0.08250 0.11091 -0.10597 -0.05548 65 2PZ -0.01180 0.02286 0.01408 -0.08709 0.03138 66 3S -1.12398 -0.29569 0.18918 -0.13625 0.32532 67 3PX 0.19101 0.10219 0.10198 0.51994 -0.16861 68 3PY 0.21153 -0.29181 -0.05775 0.60629 0.18187 69 3PZ 0.16963 -0.03795 0.05804 0.36449 -0.12834 70 4XX -0.01056 -0.29071 -0.00246 0.07555 0.10325 71 4YY -0.02401 0.32142 0.22706 0.05273 -0.18770 72 4ZZ 0.03291 -0.02348 -0.18634 -0.16015 0.08939 73 4XY 0.01958 0.13209 0.24598 -0.05132 0.00675 74 4XZ -0.06155 -0.21221 0.09436 0.16612 0.05253 75 4YZ -0.00777 -0.04131 0.01589 -0.30049 -0.03021 76 6 C 1S 0.00092 0.00091 -0.00049 0.02237 0.00856 77 2S -0.06230 -0.07379 -0.00429 0.45030 -0.14069 78 2PX 0.02046 -0.03832 0.06487 -0.04118 -0.10344 79 2PY -0.06505 -0.02098 -0.06625 -0.15535 0.12433 80 2PZ 0.04868 -0.01929 0.02267 0.05140 0.06909 81 3S 0.27139 -0.14678 0.11495 -1.31238 -0.14602 82 3PX -0.18335 -0.20313 -0.21474 -0.07915 0.23967 83 3PY 0.21428 0.34688 -0.24198 -0.16913 -0.17846 84 3PZ 0.03341 0.25704 -0.17269 -0.13908 -0.16003 85 4XX 0.03825 -0.09768 0.18838 0.25756 -0.00293 86 4YY -0.10557 -0.03091 -0.08178 -0.40711 0.00056 87 4ZZ 0.08183 0.07861 -0.04256 0.09323 -0.03722 88 4XY 0.04918 0.01397 0.29700 0.13383 -0.06863 89 4XZ 0.01335 -0.25165 0.00991 -0.11375 -0.09553 90 4YZ -0.07494 -0.04741 0.10418 0.15456 0.06254 91 7 H 1S 0.10298 0.10242 0.07325 0.19703 0.17385 92 2S 0.07091 0.01817 -0.02617 0.03621 0.02152 93 8 H 1S -0.10277 0.10232 0.07331 -0.19696 0.17373 94 2S -0.07103 0.01813 -0.02615 -0.03622 0.02156 95 9 H 1S -0.00724 -0.00990 0.16434 -0.51557 0.04217 96 2S 0.15115 -0.14794 0.07187 -0.05845 0.06076 97 10 H 1S -0.12360 0.25384 0.17357 -0.12580 -0.08074 98 2S -0.13108 -0.00160 -0.06370 0.03168 -0.07937 99 11 H 1S 0.12340 0.25390 0.17366 0.12584 -0.08071 100 2S 0.13084 -0.00155 -0.06365 -0.03164 -0.07933 101 12 H 1S 0.00755 -0.00971 0.16418 0.51559 0.04253 102 2S -0.15081 -0.14795 0.07182 0.05846 0.06085 103 13 H 1S 0.09051 0.22375 -0.12167 -0.12721 -0.08408 104 2S -0.01297 -0.03383 -0.02110 -0.28850 0.07772 105 14 H 1S -0.09073 0.22365 -0.12161 0.12716 -0.08410 106 2S 0.01285 -0.03384 -0.02105 0.28846 0.07779 107 15 C 1S 0.00837 0.01014 -0.00139 -0.01407 -0.00144 108 2S 0.12291 0.02826 0.13511 -0.13277 0.21200 109 2PX 0.01874 -0.08755 0.07036 -0.06274 -0.12015 110 2PY -0.18550 -0.00140 0.00914 -0.04396 0.02247 111 2PZ -0.02092 0.05394 -0.04874 -0.02393 0.07415 112 3S 0.22138 0.10192 -0.25745 0.61339 0.17098 113 3PX 0.07275 0.01345 -0.06496 -0.08221 0.17733 114 3PY -0.80607 0.07314 0.04019 0.01493 0.29296 115 3PZ 0.63143 0.06650 -0.25080 0.35298 -0.34310 116 4XX -0.00758 0.04195 -0.13791 -0.01669 -0.10764 117 4YY 0.04559 0.02452 0.08134 0.04685 0.10554 118 4ZZ -0.03318 -0.02738 0.00728 0.00809 -0.01196 119 4XY -0.27402 -0.03967 -0.00624 0.03128 0.09396 120 4XZ 0.17049 0.17973 -0.14889 0.05911 0.22151 121 4YZ 0.05640 0.13123 -0.22145 0.02813 -0.22493 122 16 C 1S -0.00835 0.01015 -0.00141 0.01407 -0.00145 123 2S -0.12241 0.02859 0.13462 0.13276 0.21234 124 2PX -0.01891 -0.08749 0.07027 0.06279 -0.12019 125 2PY -0.18562 0.00134 -0.00911 -0.04400 -0.02234 126 2PZ 0.02133 0.05399 -0.04877 0.02392 0.07427 127 3S -0.22209 0.10024 -0.25555 -0.61358 0.17063 128 3PX -0.07279 0.01364 -0.06507 0.08215 0.17719 129 3PY -0.80599 -0.07379 -0.03991 0.01505 -0.29300 130 3PZ -0.63162 0.06565 -0.25044 -0.35295 -0.34337 131 4XX 0.00730 0.04188 -0.13782 0.01663 -0.10774 132 4YY -0.04524 0.02446 0.08142 -0.04679 0.10574 133 4ZZ 0.03302 -0.02731 0.00717 -0.00812 -0.01206 134 4XY -0.27362 0.03966 0.00613 0.03129 -0.09376 135 4XZ -0.17021 0.17961 -0.14889 -0.05920 0.22162 136 4YZ 0.05597 -0.13121 0.22138 0.02813 0.22490 137 17 C 1S -0.00002 -0.01989 0.01310 0.00001 -0.02276 138 2S -0.00018 -0.21753 0.13178 0.00003 -0.06185 139 2PX -0.00007 -0.01858 -0.04908 -0.00001 0.00808 140 2PY -0.04606 0.00002 -0.00003 -0.10174 0.00020 141 2PZ 0.00004 -0.00154 -0.00205 0.00002 -0.03365 142 3S 0.00054 0.82885 -0.80694 -0.00020 0.47163 143 3PX 0.00061 0.40514 -0.51723 0.00005 -0.37605 144 3PY -0.19163 -0.00002 0.00000 0.04650 -0.00013 145 3PZ 0.00012 -0.04787 -0.11642 0.00010 -0.39630 146 4XX 0.00013 0.08979 0.10208 -0.00005 0.28116 147 4YY -0.00036 -0.16319 -0.01012 0.00002 -0.30415 148 4ZZ 0.00025 0.09536 -0.09598 0.00002 0.02594 149 4XY -0.05585 -0.00001 0.00002 0.17058 -0.00027 150 4XZ -0.00019 -0.10469 0.11033 -0.00002 0.07875 151 4YZ 0.10770 0.00004 -0.00003 -0.09287 0.00032 152 18 H 1S -0.36602 0.12198 -0.22661 0.01833 -0.25837 153 2S -0.35138 -0.04408 0.01572 -0.05857 -0.19273 154 19 H 1S -0.00032 -0.16416 0.21645 -0.00001 0.02316 155 2S -0.00005 -0.10703 0.17349 -0.00002 0.12479 156 20 H 1S 0.36651 0.12212 -0.22655 -0.01831 -0.25844 157 2S 0.35126 -0.04384 0.01578 0.05867 -0.19264 158 21 O 1S -0.01508 0.01040 -0.01791 0.01371 -0.01443 159 2S 0.01780 0.26962 -0.24344 -0.03286 0.28899 160 2PX 0.00859 0.05241 -0.06138 0.03564 0.05754 161 2PY -0.21170 -0.03263 0.02562 0.07798 -0.09300 162 2PZ 0.05559 -0.00192 -0.07258 -0.09253 -0.13615 163 3S 0.17637 -0.76100 0.83098 -0.28124 -0.27754 164 3PX -0.05466 -0.15241 0.20887 -0.15381 0.06866 165 3PY 0.29783 0.19154 -0.27813 -0.07133 0.02830 166 3PZ -0.14167 -0.01390 0.20873 0.18123 0.27669 167 4XX 0.07845 0.05578 -0.05251 0.00785 -0.03672 168 4YY -0.44200 0.11093 -0.10653 0.08146 0.07365 169 4ZZ 0.29942 -0.01668 0.01190 -0.03835 0.05527 170 4XY 0.24538 0.00656 -0.11413 0.05770 -0.15932 171 4XZ -0.17120 0.00803 0.07738 0.04297 0.21481 172 4YZ -0.12651 0.06803 -0.13219 -0.02461 -0.12413 173 22 O 1S 0.01509 0.01039 -0.01789 -0.01372 -0.01441 174 2S -0.01765 0.26934 -0.24315 0.03271 0.28872 175 2PX -0.00858 0.05238 -0.06136 -0.03564 0.05772 176 2PY -0.21162 0.03254 -0.02561 0.07798 0.09276 177 2PZ -0.05546 -0.00193 -0.07256 0.09255 -0.13635 178 3S -0.17686 -0.76010 0.83007 0.28157 -0.27728 179 3PX 0.05441 -0.15214 0.20861 0.15378 0.06849 180 3PY 0.29760 -0.19128 0.27801 -0.07130 -0.02808 181 3PZ 0.14151 -0.01392 0.20879 -0.18128 0.27696 182 4XX -0.07843 0.05574 -0.05245 -0.00783 -0.03676 183 4YY 0.44205 0.11093 -0.10639 -0.08152 0.07369 184 4ZZ -0.29934 -0.01678 0.01186 0.03833 0.05519 185 4XY 0.24532 -0.00651 0.11422 0.05761 0.15910 186 4XZ 0.17134 0.00814 0.07729 -0.04302 0.21468 187 4YZ -0.12693 -0.06811 0.13223 -0.02461 0.12438 188 23 H 1S 0.00001 -0.05451 -0.13322 0.00008 -0.38123 189 2S 0.00021 0.06028 -0.06773 0.00005 -0.19218 141 142 143 144 145 V V V V V Eigenvalues -- 1.97828 1.98101 2.00055 2.01934 2.04153 1 1 C 1S 0.00022 0.00209 0.01314 -0.00286 0.01246 2 2S -0.16076 -0.21529 0.04740 -0.06080 0.08257 3 2PX 0.04435 0.07411 0.00708 0.02304 -0.00571 4 2PY 0.09782 0.07820 -0.11702 -0.01889 -0.06558 5 2PZ -0.04511 -0.07265 0.05059 0.02860 0.03879 6 3S 0.33654 0.17462 -0.65736 0.06207 -0.45335 7 3PX 0.01691 0.05730 0.13788 -0.11185 0.18116 8 3PY -0.36086 -0.36665 0.05245 -0.05198 0.10220 9 3PZ 0.00095 -0.00084 -0.09388 0.08040 -0.20308 10 4XX 0.05148 0.02350 0.08289 0.06096 0.03495 11 4YY -0.05683 -0.07715 -0.10627 -0.08427 -0.02086 12 4ZZ 0.00898 0.04689 0.05044 0.04567 0.01061 13 4XY 0.10501 0.12015 -0.24317 -0.02800 -0.08034 14 4XZ -0.09904 -0.08212 0.08655 -0.00279 0.14105 15 4YZ -0.01806 0.05064 0.32312 0.08075 0.12346 16 2 C 1S -0.00022 -0.00209 0.01314 -0.00286 0.01246 17 2S 0.16084 0.21530 0.04702 -0.06060 0.08243 18 2PX -0.04436 -0.07411 0.00721 0.02299 -0.00568 19 2PY 0.09800 0.07829 0.11692 0.01893 0.06556 20 2PZ 0.04514 0.07267 0.05047 0.02864 0.03875 21 3S -0.33692 -0.17469 -0.65667 0.06143 -0.45279 22 3PX -0.01703 -0.05736 0.13779 -0.11167 0.18102 23 3PY -0.36103 -0.36677 -0.05190 0.05168 -0.10208 24 3PZ -0.00078 0.00086 -0.09368 0.08013 -0.20287 25 4XX -0.05125 -0.02340 0.08294 0.06097 0.03494 26 4YY 0.05658 0.07709 -0.10651 -0.08424 -0.02094 27 4ZZ -0.00899 -0.04694 0.05063 0.04562 0.01070 28 4XY 0.10544 0.12030 0.24304 0.02805 0.08032 29 4XZ 0.09892 0.08209 0.08637 -0.00277 0.14100 30 4YZ -0.01855 0.05042 -0.32314 -0.08071 -0.12349 31 3 C 1S 0.02150 0.02664 -0.01447 -0.00219 -0.00018 32 2S 0.23813 0.16778 -0.71193 0.00377 -0.31323 33 2PX -0.03049 0.00143 -0.05449 -0.04533 0.01652 34 2PY 0.04186 -0.00722 -0.15612 -0.01470 -0.08953 35 2PZ -0.06257 -0.13307 0.08266 0.04336 -0.02912 36 3S -0.68695 -0.79058 1.44934 -0.11512 0.58222 37 3PX 0.14373 0.12923 0.01416 0.00477 0.12279 38 3PY 0.17963 -0.01240 0.63473 -0.17934 0.64194 39 3PZ 0.21724 0.48589 -0.12722 -0.17827 0.01622 40 4XX -0.01842 -0.16028 0.02145 -0.03461 0.00193 41 4YY -0.19454 -0.07966 -0.15614 0.05914 -0.07028 42 4ZZ 0.19225 0.24225 0.14187 -0.05449 0.11653 43 4XY -0.03987 0.02366 0.10289 -0.07685 -0.00361 44 4XZ -0.01616 -0.02144 -0.03514 -0.07351 0.00910 45 4YZ 0.13677 0.27112 -0.05101 -0.06648 -0.00927 46 4 C 1S 0.01736 0.02165 0.01874 -0.00580 0.00655 47 2S -0.02806 -0.18006 0.10137 -0.02117 -0.13071 48 2PX -0.01994 -0.00653 -0.00915 0.03792 -0.01754 49 2PY 0.03323 0.02677 0.06325 -0.02087 0.02120 50 2PZ 0.08078 0.14849 0.05688 -0.00177 0.07395 51 3S -0.33141 -0.10454 -0.61344 0.16370 -0.07786 52 3PX -0.11897 -0.39763 -0.03424 0.06060 -0.12341 53 3PY -0.28549 -0.08573 -0.01297 0.01488 -0.08628 54 3PZ -0.16247 -0.40494 0.17310 -0.07539 0.00417 55 4XX 0.01585 -0.06782 -0.03368 0.02144 -0.05617 56 4YY -0.04714 -0.07078 -0.00790 -0.03810 0.05076 57 4ZZ 0.03827 0.17043 0.06954 0.01612 0.03147 58 4XY -0.17614 -0.22104 -0.05188 -0.10339 0.03690 59 4XZ -0.08604 -0.20912 -0.01137 0.03181 -0.00561 60 4YZ 0.08547 -0.00728 0.10393 -0.04283 0.13132 61 5 C 1S -0.01736 -0.02163 0.01876 -0.00580 0.00656 62 2S 0.02807 0.18011 0.10111 -0.02100 -0.13085 63 2PX 0.01997 0.00648 -0.00919 0.03792 -0.01753 64 2PY 0.03310 0.02672 -0.06327 0.02088 -0.02120 65 2PZ -0.08071 -0.14845 0.05707 -0.00188 0.07403 66 3S 0.33141 0.10396 -0.61349 0.16369 -0.07782 67 3PX 0.11873 0.39767 -0.03448 0.06093 -0.12369 68 3PY -0.28526 -0.08581 0.01305 -0.01493 0.08632 69 3PZ 0.16238 0.40501 0.17266 -0.07511 0.00396 70 4XX -0.01588 0.06752 -0.03378 0.02146 -0.05619 71 4YY 0.04696 0.07091 -0.00803 -0.03806 0.05069 72 4ZZ -0.03804 -0.17025 0.06979 0.01603 0.03156 73 4XY -0.17615 -0.22101 0.05211 0.10327 -0.03681 74 4XZ 0.08600 0.20901 -0.01160 0.03189 -0.00566 75 4YZ 0.08529 -0.00746 -0.10389 0.04283 -0.13133 76 6 C 1S -0.02149 -0.02663 -0.01444 -0.00220 -0.00018 77 2S -0.23867 -0.16816 -0.71180 0.00378 -0.31329 78 2PX 0.03032 -0.00145 -0.05445 -0.04533 0.01654 79 2PY 0.04215 -0.00709 0.15616 0.01469 0.08955 80 2PZ 0.06265 0.13305 0.08248 0.04344 -0.02918 81 3S 0.68721 0.79108 1.44868 -0.11513 0.58237 82 3PX -0.14336 -0.12921 0.01419 0.00461 0.12287 83 3PY 0.17914 -0.01268 -0.63492 0.17960 -0.64218 84 3PZ -0.21736 -0.48565 -0.12657 -0.17854 0.01644 85 4XX 0.01833 0.16019 0.02133 -0.03454 0.00191 86 4YY 0.19452 0.07965 -0.15621 0.05919 -0.07033 87 4ZZ -0.19220 -0.24216 0.14209 -0.05463 0.11662 88 4XY -0.04012 0.02347 -0.10284 0.07685 0.00360 89 4XZ 0.01600 0.02140 -0.03514 -0.07351 0.00912 90 4YZ 0.13672 0.27100 0.05076 0.06660 0.00921 91 7 H 1S -0.09388 -0.06126 0.30273 0.06089 0.13019 92 2S 0.05995 0.04624 -0.07930 0.02752 -0.10680 93 8 H 1S 0.09425 0.06140 0.30266 0.06090 0.13016 94 2S -0.05997 -0.04630 -0.07918 0.02741 -0.10674 95 9 H 1S 0.26406 0.12307 0.07278 -0.05716 0.14407 96 2S 0.08712 0.06595 0.06722 -0.07657 0.16273 97 10 H 1S 0.00184 -0.01238 0.10615 0.03089 0.01867 98 2S 0.01466 -0.11392 0.02946 0.04777 -0.10348 99 11 H 1S -0.00187 0.01254 0.10617 0.03093 0.01864 100 2S -0.01473 0.11399 0.02941 0.04783 -0.10357 101 12 H 1S -0.26397 -0.12303 0.07295 -0.05725 0.14414 102 2S -0.08702 -0.06595 0.06732 -0.07666 0.16280 103 13 H 1S -0.08051 -0.17154 0.05734 -0.08970 0.07371 104 2S -0.01691 -0.12352 0.03643 0.02504 0.02167 105 14 H 1S 0.08057 0.17175 0.05720 -0.08962 0.07366 106 2S 0.01701 0.12350 0.03635 0.02514 0.02158 107 15 C 1S 0.01269 0.01708 0.00850 0.00490 0.00219 108 2S 0.42784 0.28686 -0.04417 0.16439 0.30806 109 2PX 0.00494 0.12710 0.12067 0.04872 0.03454 110 2PY -0.05043 0.03767 0.09398 -0.20065 -0.19549 111 2PZ 0.08727 -0.01753 -0.04844 0.05647 -0.01696 112 3S -1.12053 -1.19420 -0.52530 -0.20873 -0.08258 113 3PX -0.04173 -0.26060 -0.27733 -0.15648 -0.01668 114 3PY 0.20569 -0.00092 -0.39446 0.09548 0.43769 115 3PZ -0.30238 -0.17959 0.07146 0.09194 -0.23705 116 4XX -0.08613 -0.08404 -0.09486 0.33038 0.02753 117 4YY 0.08030 -0.05167 0.18172 -0.35611 -0.29911 118 4ZZ 0.00643 0.07462 -0.14930 0.05705 0.28455 119 4XY -0.12868 -0.00982 -0.07246 -0.12461 0.02117 120 4XZ 0.08791 -0.09323 -0.23355 -0.06511 -0.17952 121 4YZ -0.01918 -0.02419 0.11115 0.25491 -0.18328 122 16 C 1S -0.01268 -0.01709 0.00853 0.00490 0.00218 123 2S -0.42777 -0.28714 -0.04378 0.16428 0.30790 124 2PX -0.00508 -0.12704 0.12073 0.04872 0.03454 125 2PY -0.05056 0.03762 -0.09398 0.20061 0.19550 126 2PZ -0.08719 0.01745 -0.04840 0.05641 -0.01702 127 3S 1.12083 1.19435 -0.52652 -0.20904 -0.08168 128 3PX 0.04190 0.26050 -0.27758 -0.15621 -0.01712 129 3PY 0.20554 -0.00071 0.39447 -0.09591 -0.43731 130 3PZ 0.30204 0.17983 0.07151 0.09172 -0.23668 131 4XX 0.08590 0.08402 -0.09493 0.33045 0.02754 132 4YY -0.08000 0.05173 0.18169 -0.35622 -0.29903 133 4ZZ -0.00652 -0.07467 -0.14922 0.05709 0.28450 134 4XY -0.12881 -0.00983 0.07254 0.12452 -0.02125 135 4XZ -0.08762 0.09310 -0.23348 -0.06521 -0.17953 136 4YZ -0.01898 -0.02433 -0.11117 -0.25481 0.18337 137 17 C 1S 0.00000 0.00001 0.03157 -0.02233 -0.03146 138 2S -0.00004 0.00003 0.08924 0.02851 -0.02683 139 2PX -0.00002 0.00000 -0.09475 0.04578 0.12529 140 2PY -0.30030 0.16784 0.00003 -0.00003 -0.00002 141 2PZ 0.00005 0.00003 0.03836 -0.15599 -0.01717 142 3S 0.00002 -0.00033 -0.97414 0.81994 0.86545 143 3PX -0.00003 0.00022 -0.03290 -0.54391 0.39742 144 3PY 0.17224 -0.13371 -0.00001 -0.00001 0.00004 145 3PZ -0.00011 0.00024 0.15089 -0.47386 0.46262 146 4XX 0.00009 -0.00016 -0.04316 0.31200 -0.24922 147 4YY -0.00022 0.00016 0.15816 -0.06821 -0.06613 148 4ZZ 0.00012 -0.00002 -0.12922 -0.19957 0.34030 149 4XY 0.40426 -0.30864 -0.00004 0.00004 0.00004 150 4XZ -0.00007 -0.00002 -0.11035 0.11713 0.35827 151 4YZ -0.42282 0.28584 0.00001 -0.00003 0.00002 152 18 H 1S -0.09309 -0.07904 0.16527 0.28135 -0.27920 153 2S 0.05238 -0.06885 0.21038 -0.03567 -0.09281 154 19 H 1S -0.00002 -0.00004 0.21947 0.19808 -0.60080 155 2S 0.00005 -0.00005 0.00904 0.03183 -0.13672 156 20 H 1S 0.09288 0.07915 0.16505 0.28149 -0.27923 157 2S -0.05257 0.06897 0.21026 -0.03554 -0.09292 158 21 O 1S 0.00968 -0.01963 -0.00312 0.02233 0.00280 159 2S -0.28419 -0.07910 -0.39976 0.05205 0.17492 160 2PX 0.12394 -0.16440 -0.06294 -0.24734 -0.05501 161 2PY 0.17040 -0.14201 0.06942 -0.00235 -0.03520 162 2PZ -0.14462 0.08514 0.01801 0.08258 0.12267 163 3S 0.48725 0.49640 0.83470 -0.45888 -0.38112 164 3PX -0.02936 0.37036 0.07081 0.42597 0.07654 165 3PY -0.19677 0.08101 -0.17944 0.20354 0.08805 166 3PZ 0.14749 -0.14905 0.01030 -0.01437 -0.29292 167 4XX -0.05588 0.08358 0.01646 -0.09492 0.10446 168 4YY 0.00138 -0.19255 -0.13294 -0.01324 0.09058 169 4ZZ -0.04091 0.03238 -0.04839 0.18378 -0.14726 170 4XY 0.19312 -0.03263 0.06275 -0.26859 0.02642 171 4XZ -0.04399 0.11242 -0.08641 -0.02843 0.01766 172 4YZ -0.15097 0.08932 -0.06441 -0.06547 0.22760 173 22 O 1S -0.00969 0.01963 -0.00313 0.02233 0.00281 174 2S 0.28443 0.07891 -0.39986 0.05200 0.17504 175 2PX -0.12378 0.16446 -0.06294 -0.24735 -0.05503 176 2PY 0.17051 -0.14209 -0.06940 0.00233 0.03525 177 2PZ 0.14443 -0.08506 0.01798 0.08261 0.12266 178 3S -0.48737 -0.49614 0.83495 -0.45868 -0.38161 179 3PX 0.02919 -0.37060 0.07092 0.42599 0.07648 180 3PY -0.19675 0.08113 0.17942 -0.20340 -0.08822 181 3PZ -0.14717 0.14887 0.01027 -0.01438 -0.29281 182 4XX 0.05590 -0.08350 0.01646 -0.09497 0.10452 183 4YY -0.00135 0.19254 -0.13301 -0.01314 0.09055 184 4ZZ 0.04093 -0.03253 -0.04835 0.18371 -0.14721 185 4XY 0.19314 -0.03286 -0.06288 0.26871 -0.02640 186 4XZ 0.04414 -0.11257 -0.08638 -0.02848 0.01766 187 4YZ -0.15088 0.08916 0.06445 0.06543 -0.22764 188 23 H 1S -0.00006 0.00023 0.16959 -0.50492 0.10638 189 2S -0.00002 0.00011 0.13291 -0.24574 0.04505 146 147 148 149 150 V V V V V Eigenvalues -- 2.08885 2.12026 2.14078 2.16026 2.23003 1 1 C 1S -0.02420 0.00766 -0.00693 0.00308 -0.00494 2 2S -0.50735 0.37202 0.10836 0.03803 0.03633 3 2PX 0.05221 -0.14153 -0.00795 -0.00350 0.00803 4 2PY 0.16455 -0.05259 -0.06221 -0.02741 -0.07310 5 2PZ -0.06289 0.11546 0.02163 0.00762 -0.03312 6 3S 0.61295 -0.94771 0.35009 -0.08875 -0.28828 7 3PX -0.36098 0.37264 -0.04513 0.05147 -0.09222 8 3PY -0.22655 0.32653 0.19181 0.08908 0.22262 9 3PZ 0.36934 -0.32227 0.14586 0.00135 -0.13516 10 4XX -0.07830 0.04209 -0.05225 -0.01341 0.09933 11 4YY 0.24065 0.11407 -0.18219 -0.03660 0.03311 12 4ZZ -0.22855 -0.11397 0.25481 0.06669 -0.18357 13 4XY -0.17197 0.08373 0.04905 -0.05177 0.09606 14 4XZ -0.21392 0.18797 -0.15468 -0.01366 -0.06062 15 4YZ 0.07713 0.08031 0.00170 0.06109 0.18844 16 2 C 1S -0.02421 -0.00766 -0.00692 0.00308 0.00494 17 2S -0.50749 -0.37210 0.10835 0.03807 -0.03635 18 2PX 0.05222 0.14153 -0.00786 -0.00353 -0.00803 19 2PY -0.16455 -0.05265 0.06221 0.02741 -0.07307 20 2PZ -0.06288 -0.11547 0.02157 0.00764 0.03311 21 3S 0.61387 0.94796 0.34912 -0.08844 0.28844 22 3PX -0.36131 -0.37277 -0.04491 0.05135 0.09215 23 3PY 0.22694 0.32663 -0.19204 -0.08901 0.22258 24 3PZ 0.36965 0.32227 0.14546 0.00151 0.13513 25 4XX -0.07826 -0.04203 -0.05220 -0.01336 -0.09921 26 4YY 0.24060 -0.11403 -0.18223 -0.03660 -0.03313 27 4ZZ -0.22855 0.11384 0.25476 0.06666 0.18347 28 4XY 0.17202 0.08370 -0.04903 0.05174 0.09608 29 4XZ -0.21398 -0.18805 -0.15475 -0.01364 0.06056 30 4YZ -0.07717 0.08041 -0.00158 -0.06110 0.18853 31 3 C 1S -0.00632 0.00568 0.00623 0.00598 -0.00034 32 2S -0.02710 0.18590 -0.02871 -0.13018 0.16870 33 2PX -0.11309 -0.10395 0.02679 0.00505 0.01182 34 2PY 0.01547 -0.04340 -0.03290 -0.07833 0.03844 35 2PZ 0.21732 0.01082 -0.02865 -0.00455 0.02014 36 3S -0.13416 -0.69455 -0.20428 -0.00805 -0.26142 37 3PX -0.16408 0.42075 -0.44380 -0.05105 -0.04370 38 3PY -0.18512 -0.14829 -0.35682 0.25445 -0.29818 39 3PZ -0.09377 0.06960 -0.07525 -0.06416 -0.18470 40 4XX 0.19723 -0.22893 -0.08152 0.02957 -0.14363 41 4YY -0.02398 0.09722 0.17617 0.06555 0.14392 42 4ZZ -0.20310 0.06139 -0.12684 -0.07142 -0.00860 43 4XY -0.04168 0.27313 -0.16226 -0.11499 -0.06962 44 4XZ -0.10194 -0.19418 -0.08343 -0.06168 0.02306 45 4YZ -0.09041 -0.06864 -0.09302 -0.05966 -0.00264 46 4 C 1S -0.00784 0.01015 -0.01557 -0.01196 -0.00441 47 2S 0.42792 0.26061 0.19508 -0.04766 -0.11220 48 2PX 0.01451 0.00899 0.02611 0.02389 0.03448 49 2PY 0.12057 0.03420 0.08260 0.03280 -0.02765 50 2PZ -0.09793 -0.05366 -0.09487 0.00050 0.00939 51 3S -0.16569 -0.44288 0.12664 0.24035 0.51144 52 3PX -0.06186 -0.09182 0.57239 0.00604 -0.04616 53 3PY -0.21712 -0.15917 -0.09758 -0.15001 0.11232 54 3PZ 0.33240 -0.00010 0.17786 0.01127 -0.03806 55 4XX 0.41135 -0.14030 -0.15276 0.01602 0.12099 56 4YY -0.21650 0.07221 -0.17043 -0.06507 -0.01465 57 4ZZ -0.24202 0.03003 0.24563 0.02933 -0.07155 58 4XY 0.00403 0.13835 -0.42656 -0.10133 -0.10143 59 4XZ -0.03480 0.05557 0.17136 0.01730 0.12110 60 4YZ -0.15246 0.13876 -0.07723 0.04738 -0.00655 61 5 C 1S -0.00785 -0.01015 -0.01558 -0.01195 0.00441 62 2S 0.42779 -0.26078 0.19494 -0.04756 0.11225 63 2PX 0.01450 -0.00898 0.02611 0.02388 -0.03447 64 2PY -0.12060 0.03428 -0.08258 -0.03281 -0.02765 65 2PZ -0.09787 0.05366 -0.09490 0.00053 -0.00942 66 3S -0.16561 0.44316 0.12754 0.23979 -0.51144 67 3PX -0.06178 0.09163 0.57252 0.00594 0.04626 68 3PY 0.21712 -0.15922 0.09739 0.15018 0.11233 69 3PZ 0.33241 -0.00011 0.17782 0.01133 0.03808 70 4XX 0.41135 0.14024 -0.15263 0.01599 -0.12104 71 4YY -0.21646 -0.07208 -0.17048 -0.06509 0.01467 72 4ZZ -0.24205 -0.03008 0.24558 0.02937 0.07158 73 4XY -0.00412 0.13821 0.42674 0.10134 -0.10138 74 4XZ -0.03470 -0.05566 0.17119 0.01728 -0.12107 75 4YZ 0.15243 0.13873 0.07739 -0.04743 -0.00652 76 6 C 1S -0.00633 -0.00565 0.00625 0.00598 0.00035 77 2S -0.02731 -0.18565 -0.02843 -0.13027 -0.16860 78 2PX -0.11303 0.10390 0.02679 0.00505 -0.01182 79 2PY -0.01540 -0.04340 0.03283 0.07836 0.03844 80 2PZ 0.21729 -0.01083 -0.02865 -0.00458 -0.02014 81 3S -0.13343 0.69359 -0.20533 -0.00767 0.26114 82 3PX -0.16411 -0.42043 -0.44406 -0.05091 0.04371 83 3PY 0.18471 -0.14815 0.35753 -0.25474 -0.29808 84 3PZ -0.09382 -0.06945 -0.07541 -0.06406 0.18481 85 4XX 0.19731 0.22898 -0.08146 0.02952 0.14369 86 4YY -0.02398 -0.09732 0.17623 0.06555 -0.14394 87 4ZZ -0.20315 -0.06132 -0.12696 -0.07138 0.00854 88 4XY 0.04169 0.27305 0.16246 0.11491 -0.06970 89 4XZ -0.10190 0.19410 -0.08338 -0.06173 -0.02308 90 4YZ 0.09039 -0.06871 0.09295 0.05963 -0.00266 91 7 H 1S 0.09187 0.09757 -0.14127 0.02353 0.04701 92 2S 0.12201 -0.14745 0.03599 -0.01553 -0.05373 93 8 H 1S 0.09190 -0.09760 -0.14132 0.02357 -0.04706 94 2S 0.12214 0.14748 0.03587 -0.01550 0.05375 95 9 H 1S 0.01147 -0.04455 -0.16791 0.02348 -0.12647 96 2S -0.10642 0.06182 -0.14994 0.08991 -0.03815 97 10 H 1S -0.21117 0.04513 0.40570 0.05332 -0.05596 98 2S -0.06037 0.05247 -0.02627 -0.15331 -0.00815 99 11 H 1S -0.21115 -0.04522 0.40564 0.05337 0.05603 100 2S -0.06036 -0.05248 -0.02630 -0.15332 0.00818 101 12 H 1S 0.01151 0.04466 -0.16797 0.02351 0.12648 102 2S -0.10635 -0.06177 -0.15010 0.08999 0.03817 103 13 H 1S -0.10274 -0.12157 -0.36388 -0.08061 0.12618 104 2S -0.02392 0.01781 -0.17086 -0.01622 -0.05191 105 14 H 1S -0.10270 0.12172 -0.36378 -0.08068 -0.12623 106 2S -0.02389 -0.01776 -0.17083 -0.01623 0.05188 107 15 C 1S 0.00262 0.00050 -0.00366 0.02932 0.00929 108 2S 0.02994 0.33160 -0.22633 0.49978 0.01259 109 2PX 0.07174 0.14984 -0.01854 -0.01350 0.02870 110 2PY 0.00546 -0.00775 0.11521 -0.20760 0.07008 111 2PZ -0.04590 0.02240 -0.03356 0.07236 -0.00158 112 3S -0.18315 -1.23099 0.07111 -0.52702 -0.67562 113 3PX -0.23748 -0.15666 -0.08261 0.35610 0.19398 114 3PY -0.15421 0.12870 -0.30640 0.47257 0.42286 115 3PZ 0.20131 -0.63320 0.20105 -0.41029 -0.26972 116 4XX 0.01378 -0.06105 -0.04963 -0.15238 0.09884 117 4YY -0.04339 0.01524 0.10283 -0.22316 -0.06333 118 4ZZ 0.02226 -0.09774 -0.03577 0.42250 -0.03398 119 4XY -0.05167 -0.05828 -0.05415 0.03083 -0.19513 120 4XZ -0.02481 -0.41786 -0.01183 0.16816 0.07780 121 4YZ 0.04540 -0.00704 0.01939 -0.00844 -0.34115 122 16 C 1S 0.00262 -0.00051 -0.00364 0.02931 -0.00930 123 2S 0.02974 -0.33161 -0.22622 0.49982 -0.01281 124 2PX 0.07171 -0.14987 -0.01858 -0.01350 -0.02870 125 2PY -0.00547 -0.00765 -0.11523 0.20761 0.07001 126 2PZ -0.04592 -0.02238 -0.03353 0.07233 0.00155 127 3S -0.18239 1.23146 0.07034 -0.52693 0.67592 128 3PX -0.23747 0.15689 -0.08239 0.35592 -0.19403 129 3PY 0.15442 0.12840 0.30603 -0.47258 0.42300 130 3PZ 0.20160 0.63318 0.20081 -0.41032 0.26986 131 4XX 0.01384 0.06110 -0.04964 -0.15240 -0.09887 132 4YY -0.04340 -0.01540 0.10281 -0.22315 0.06328 133 4ZZ 0.02226 0.09785 -0.03571 0.42248 0.03407 134 4XY 0.05165 -0.05830 0.05415 -0.03086 -0.19518 135 4XZ -0.02478 0.41800 -0.01170 0.16807 -0.07780 136 4YZ -0.04541 -0.00706 -0.01940 0.00850 -0.34125 137 17 C 1S 0.00183 0.00000 0.00350 -0.02379 0.00000 138 2S -0.06291 0.00001 -0.11979 -0.54500 0.00005 139 2PX -0.01967 0.00002 -0.08078 -0.08789 0.00000 140 2PY -0.00001 -0.09728 0.00000 0.00001 -0.02679 141 2PZ 0.00601 0.00001 0.03125 0.05956 0.00000 142 3S 0.19777 -0.00004 0.19573 0.89066 -0.00008 143 3PX 0.36895 -0.00018 0.56907 0.79252 -0.00009 144 3PY 0.00002 0.07220 0.00004 -0.00006 -0.03449 145 3PZ 0.29252 -0.00020 0.40610 -0.46937 0.00003 146 4XX -0.07064 -0.00001 -0.01315 -0.36944 -0.00002 147 4YY 0.05372 0.00001 -0.04603 0.32829 -0.00007 148 4ZZ 0.04953 -0.00002 0.10234 0.04523 0.00010 149 4XY 0.00000 0.05165 0.00003 -0.00007 -0.49482 150 4XZ 0.07203 -0.00007 0.17825 -0.59135 0.00012 151 4YZ 0.00000 -0.11383 -0.00001 -0.00002 -0.43083 152 18 H 1S 0.09731 0.04050 0.07769 -0.13497 0.14474 153 2S 0.15449 0.04276 0.09063 -0.18536 0.08838 154 19 H 1S -0.18732 0.00011 -0.31817 0.05197 -0.00002 155 2S -0.11877 0.00006 -0.06779 0.04154 0.00002 156 20 H 1S 0.09731 -0.04059 0.07771 -0.13492 -0.14467 157 2S 0.15445 -0.04289 0.09071 -0.18537 -0.08835 158 21 O 1S 0.00836 0.00358 0.00123 0.01024 -0.00640 159 2S 0.02680 -0.40712 0.09692 -0.16465 -0.09703 160 2PX -0.02094 -0.12341 0.01874 0.10020 -0.04279 161 2PY -0.00414 0.11668 -0.03719 0.13019 0.01716 162 2PZ 0.04371 0.05935 0.05897 -0.07383 -0.06377 163 3S -0.25878 0.82557 -0.30442 0.11218 0.36426 164 3PX -0.03697 0.33802 -0.15673 0.05178 0.24593 165 3PY 0.11326 -0.20444 0.14587 -0.09997 -0.13450 166 3PZ -0.12549 -0.09407 -0.17314 -0.12463 0.17442 167 4XX 0.13457 -0.00351 0.09065 -0.21694 -0.11221 168 4YY 0.02504 -0.08769 0.06098 0.01718 -0.00471 169 4ZZ -0.12141 -0.04397 -0.11894 0.19820 0.08577 170 4XY 0.09776 0.02198 0.15986 0.00480 -0.29769 171 4XZ -0.04801 -0.06938 -0.03875 -0.05659 0.05801 172 4YZ 0.09316 -0.01360 0.10202 -0.01174 -0.24750 173 22 O 1S 0.00837 -0.00358 0.00122 0.01025 0.00640 174 2S 0.02690 0.40713 0.09696 -0.16466 0.09712 175 2PX -0.02091 0.12344 0.01879 0.10019 0.04278 176 2PY 0.00415 0.11663 0.03723 -0.13023 0.01720 177 2PZ 0.04371 -0.05943 0.05894 -0.07380 0.06379 178 3S -0.25914 -0.82560 -0.30426 0.11213 -0.36443 179 3PX -0.03712 -0.33803 -0.15675 0.05180 -0.24601 180 3PY -0.11331 -0.20431 -0.14586 0.09996 -0.13456 181 3PZ -0.12545 0.09424 -0.17311 -0.12463 -0.17439 182 4XX 0.13456 0.00334 0.09064 -0.21690 0.11208 183 4YY 0.02507 0.08769 0.06097 0.01718 0.00469 184 4ZZ -0.12139 0.04414 -0.11892 0.19816 -0.08561 185 4XY -0.09774 0.02209 -0.15985 -0.00482 -0.29768 186 4XZ -0.04802 0.06938 -0.03865 -0.05661 -0.05801 187 4YZ -0.09319 -0.01356 -0.10207 0.01178 -0.24753 188 23 H 1S 0.11022 -0.00003 0.08836 0.37317 -0.00003 189 2S 0.14950 -0.00010 0.26591 0.05092 -0.00002 151 152 153 154 155 V V V V V Eigenvalues -- 2.25489 2.26210 2.27979 2.29194 2.30952 1 1 C 1S -0.00530 -0.02236 0.00026 0.01261 -0.02777 2 2S -0.29578 -0.28936 -0.03841 0.17019 -0.54378 3 2PX 0.06242 -0.02088 0.01865 0.03330 0.11284 4 2PY 0.06912 -0.02373 0.03758 0.04667 -0.05112 5 2PZ -0.07945 -0.02838 0.01419 0.04477 -0.11648 6 3S 0.31933 3.01809 -0.05315 -1.29155 2.45301 7 3PX -0.23150 -0.87860 0.07185 0.80788 -1.07210 8 3PY -0.03432 -1.00965 -0.01042 0.62407 -0.85875 9 3PZ 0.03543 1.37563 -0.03873 -0.44000 0.91955 10 4XX 0.14099 -0.20833 -0.13503 -0.32792 0.16181 11 4YY 0.15644 0.06726 0.10503 -0.06410 -0.03631 12 4ZZ -0.28965 0.20343 0.00899 0.34040 -0.12938 13 4XY -0.02789 0.01951 0.03298 -0.34212 0.02180 14 4XZ -0.10427 -0.02008 0.02589 0.00222 -0.17996 15 4YZ -0.08161 0.06007 0.05731 -0.30642 0.22937 16 2 C 1S -0.00536 0.02235 0.00027 -0.01261 0.02773 17 2S -0.29663 0.28847 -0.03825 -0.17038 0.54314 18 2PX 0.06238 0.02108 0.01866 -0.03325 -0.11272 19 2PY -0.06908 -0.02396 -0.03767 0.04655 -0.05153 20 2PZ -0.07953 0.02816 0.01426 -0.04476 0.11661 21 3S 0.32756 -3.01744 -0.05407 1.29166 -2.45170 22 3PX -0.23397 0.87803 0.07276 -0.80781 1.07174 23 3PY 0.03699 -1.00974 0.00989 0.62428 -0.85873 24 3PZ 0.03916 -1.37537 -0.03905 0.43992 -0.91874 25 4XX 0.14048 0.20851 -0.13558 0.32757 -0.16302 26 4YY 0.15659 -0.06669 0.10495 0.06434 0.03707 27 4ZZ -0.28914 -0.20417 0.00958 -0.34033 0.12968 28 4XY 0.02783 0.01956 -0.03260 -0.34220 0.02171 29 4XZ -0.10434 0.01993 0.02586 -0.00218 0.17967 30 4YZ 0.08133 0.06018 -0.05696 -0.30662 0.22893 31 3 C 1S 0.00566 -0.02998 -0.00757 0.00582 -0.01777 32 2S 0.15937 -0.63302 -0.02542 0.15018 -0.21058 33 2PX -0.02943 0.06864 -0.00079 -0.06031 0.14270 34 2PY 0.01458 -0.11305 0.00629 -0.00782 0.01617 35 2PZ 0.04418 -0.04536 -0.00845 0.01432 -0.14961 36 3S -0.44210 2.75312 0.11658 -1.10800 1.61044 37 3PX 0.19153 0.53781 -0.00344 0.18780 -0.05115 38 3PY 0.15113 1.82882 0.18216 -0.50931 0.87244 39 3PZ 0.23877 0.43068 -0.01507 0.01478 0.25095 40 4XX 0.18986 0.06278 -0.12204 0.13250 -0.09731 41 4YY -0.33442 -0.21283 -0.07717 -0.03793 0.09349 42 4ZZ 0.11936 0.24620 0.19518 -0.14485 0.08947 43 4XY 0.27538 0.29489 0.03621 0.05677 -0.13897 44 4XZ 0.10711 0.20840 0.09805 -0.04924 0.20276 45 4YZ 0.11948 0.14959 -0.08324 0.22434 0.12023 46 4 C 1S 0.00897 0.04520 -0.00305 -0.00479 -0.00358 47 2S 0.01603 0.23804 -0.13687 -0.32464 -0.38953 48 2PX 0.04405 -0.02992 0.02818 0.03935 0.02858 49 2PY 0.02303 -0.00242 0.01278 -0.05411 -0.02504 50 2PZ 0.00936 0.12393 0.05873 0.04400 0.13823 51 3S -0.07532 -2.46516 0.15386 0.95145 0.09675 52 3PX -0.00241 -0.42831 -0.12884 -0.40307 -0.46810 53 3PY -0.03102 -0.59325 -0.02639 0.00693 0.10942 54 3PZ 0.13546 0.41338 -0.03941 -0.34834 0.10756 55 4XX -0.18263 -0.12513 -0.03216 0.22142 0.14651 56 4YY 0.02492 -0.09677 -0.04713 -0.13082 -0.09750 57 4ZZ 0.18452 0.22763 0.11101 -0.00527 0.02687 58 4XY -0.12657 0.41845 0.00478 -0.10469 0.03587 59 4XZ 0.45704 0.18595 0.21518 -0.01856 0.21816 60 4YZ -0.10120 0.11213 -0.04538 0.03126 0.12408 61 5 C 1S 0.00909 -0.04517 -0.00305 0.00479 0.00356 62 2S 0.01653 -0.23801 -0.13720 0.32455 0.39001 63 2PX 0.04399 0.03001 0.02823 -0.03931 -0.02855 64 2PY -0.02301 -0.00253 -0.01270 -0.05416 -0.02525 65 2PZ 0.00974 -0.12384 0.05882 -0.04392 -0.13826 66 3S -0.08169 2.46483 0.15443 -0.95135 -0.09685 67 3PX -0.00379 0.42817 -0.12953 0.40282 0.46788 68 3PY 0.03246 -0.59326 0.02650 0.00702 0.10941 69 3PZ 0.13662 -0.41288 -0.03974 0.34834 -0.10774 70 4XX -0.18292 0.12484 -0.03194 -0.22149 -0.14645 71 4YY 0.02466 0.09680 -0.04730 0.13074 0.09700 72 4ZZ 0.18510 -0.22728 0.11106 0.00546 -0.02659 73 4XY 0.12559 0.41859 -0.00471 -0.10471 0.03548 74 4XZ 0.45752 -0.18478 0.21521 0.01894 -0.21793 75 4YZ 0.10091 0.11239 0.04543 0.03132 0.12429 76 6 C 1S 0.00557 0.02998 -0.00758 -0.00583 0.01779 77 2S 0.15761 0.63333 -0.02541 -0.15015 0.21083 78 2PX -0.02922 -0.06875 -0.00086 0.06028 -0.14284 79 2PY -0.01427 -0.11310 -0.00625 -0.00784 0.01612 80 2PZ 0.04404 0.04551 -0.00839 -0.01431 0.14968 81 3S -0.43432 -2.75384 0.11584 1.10794 -1.61157 82 3PX 0.19289 -0.53702 -0.00309 -0.18785 0.05089 83 3PY -0.15602 1.82822 -0.18197 -0.50954 0.87311 84 3PZ 0.24003 -0.43039 -0.01486 -0.01468 -0.25119 85 4XX 0.18991 -0.06233 -0.12179 -0.13277 0.09625 86 4YY -0.33487 0.21189 -0.07731 0.03787 -0.09348 87 4ZZ 0.12002 -0.24575 0.19502 0.14517 -0.08846 88 4XY -0.27617 0.29409 -0.03635 0.05673 -0.13902 89 4XZ 0.10765 -0.20810 0.09804 0.04947 -0.20220 90 4YZ -0.11987 0.14927 0.08296 0.22454 0.12108 91 7 H 1S -0.03583 0.08575 0.01526 -0.16555 0.11657 92 2S 0.05383 0.44710 -0.03290 -0.25782 0.33555 93 8 H 1S -0.03559 -0.08576 0.01501 0.16559 -0.11658 94 2S 0.05501 -0.44698 -0.03314 0.25779 -0.33542 95 9 H 1S 0.24458 0.21707 0.06776 -0.00607 -0.01333 96 2S 0.09965 0.41317 0.06056 -0.08703 0.18092 97 10 H 1S 0.26110 0.06734 0.06015 -0.20437 -0.07164 98 2S -0.12449 -0.01797 -0.17055 -0.13582 -0.21274 99 11 H 1S 0.26122 -0.06679 0.05991 0.20445 0.07141 100 2S -0.12462 0.01766 -0.17077 0.13560 0.21283 101 12 H 1S 0.24503 -0.21636 0.06785 0.00621 0.01343 102 2S 0.10077 -0.41292 0.06053 0.08712 -0.18122 103 13 H 1S -0.26764 -0.19129 -0.11800 0.03167 0.08327 104 2S 0.02709 -0.06581 0.08288 -0.08525 -0.11620 105 14 H 1S -0.26811 0.19065 -0.11799 -0.03186 -0.08333 106 2S 0.02686 0.06592 0.08272 0.08540 0.11646 107 15 C 1S -0.00916 -0.00585 0.01446 -0.00437 -0.03590 108 2S -0.06282 -0.06666 0.41289 -0.33253 -0.81788 109 2PX 0.03253 -0.02036 -0.01626 0.05086 0.11574 110 2PY -0.01061 0.02194 -0.15945 -0.00258 -0.05834 111 2PZ -0.00223 0.04094 0.03551 -0.10883 -0.22815 112 3S 0.24708 0.57974 -0.42835 0.88540 3.33602 113 3PX -0.02469 0.12354 0.08129 -0.32876 -0.96788 114 3PY 0.10573 -0.24276 0.23471 -0.65589 -1.54090 115 3PZ 0.16602 0.03313 -0.40247 0.37836 1.83960 116 4XX -0.08648 0.02553 0.32983 0.17219 0.14942 117 4YY -0.02597 -0.01458 -0.20868 -0.01950 0.02525 118 4ZZ 0.10207 0.01329 -0.14979 -0.10858 -0.07792 119 4XY 0.03457 -0.03333 -0.04773 -0.01960 0.00098 120 4XZ 0.00376 0.14637 0.16204 -0.20570 -0.20430 121 4YZ 0.08997 -0.07192 -0.14660 -0.02121 0.06557 122 16 C 1S -0.00919 0.00584 0.01445 0.00437 0.03588 123 2S -0.06323 0.06666 0.41236 0.33298 0.81766 124 2PX 0.03254 0.02044 -0.01621 -0.05088 -0.11574 125 2PY 0.01056 0.02202 0.15947 -0.00240 -0.05841 126 2PZ -0.00220 -0.04093 0.03534 0.10887 0.22818 127 3S 0.24956 -0.57929 -0.42655 -0.88575 -3.33559 128 3PX -0.02466 -0.12362 0.08071 0.32879 0.96759 129 3PY -0.10464 -0.24316 -0.23365 -0.65619 -1.54108 130 3PZ 0.16669 -0.03279 -0.40176 -0.37860 -1.83893 131 4XX -0.08636 -0.02571 0.33006 -0.17184 -0.14977 132 4YY -0.02605 0.01444 -0.20863 0.01924 -0.02513 133 4ZZ 0.10209 -0.01301 -0.14999 0.10843 0.07814 134 4XY -0.03443 -0.03345 0.04773 -0.01950 0.00103 135 4XZ 0.00401 -0.14638 0.16180 0.20585 0.20405 136 4YZ -0.08970 -0.07214 0.14655 -0.02103 0.06547 137 17 C 1S 0.00309 0.00000 -0.01733 -0.00001 0.00000 138 2S 0.02667 0.00001 -0.22517 -0.00007 0.00024 139 2PX -0.01467 -0.00001 0.00261 0.00002 0.00007 140 2PY -0.00003 0.02985 0.00000 -0.02848 0.00318 141 2PZ 0.00716 0.00000 -0.00543 -0.00001 -0.00004 142 3S -0.14893 -0.00009 0.59226 0.00026 -0.00027 143 3PX -0.09987 -0.00012 0.38668 0.00013 -0.00031 144 3PY 0.00000 -0.00444 -0.00007 0.05826 0.00047 145 3PZ -0.03641 -0.00011 -0.23899 -0.00013 0.00001 146 4XX -0.05885 -0.00011 0.22140 0.00012 -0.00020 147 4YY -0.02504 -0.00003 0.17267 0.00007 -0.00009 148 4ZZ 0.08658 0.00013 -0.39400 -0.00020 0.00025 149 4XY 0.00021 -0.12287 -0.00002 -0.11997 0.17981 150 4XZ 0.07869 0.00006 -0.33314 -0.00014 0.00009 151 4YZ 0.00021 -0.11200 0.00002 -0.20543 0.11474 152 18 H 1S 0.00904 0.01755 -0.00116 -0.06395 -0.22715 153 2S 0.01773 0.05219 -0.15337 -0.23159 -0.60842 154 19 H 1S -0.04285 -0.00004 0.21645 0.00013 -0.00011 155 2S 0.10818 0.00013 -0.07880 -0.00004 0.00010 156 20 H 1S 0.00906 -0.01754 -0.00128 0.06392 0.22711 157 2S 0.01765 -0.05217 -0.15370 0.23149 0.60860 158 21 O 1S 0.00067 -0.00383 0.01178 0.01387 0.02467 159 2S 0.02153 0.11108 -0.11436 -0.16139 0.08540 160 2PX -0.01407 0.03730 -0.00225 -0.11127 -0.07197 161 2PY -0.00739 -0.03277 0.05175 0.05843 0.06709 162 2PZ -0.00957 -0.02412 -0.05037 0.03607 0.09263 163 3S -0.11227 -0.14793 0.07798 -0.08806 -1.26632 164 3PX -0.04702 -0.03945 0.20889 0.15685 -0.32668 165 3PY -0.01706 0.08049 0.02023 0.01631 0.15824 166 3PZ 0.04900 0.03901 0.01852 0.01349 -0.02171 167 4XX -0.15623 -0.05828 0.44467 0.03026 0.07568 168 4YY 0.03049 0.00523 -0.04890 -0.04237 0.07280 169 4ZZ 0.13801 0.06485 -0.35875 0.02527 -0.06355 170 4XY -0.02970 -0.06685 0.10002 -0.11031 0.03974 171 4XZ -0.03570 0.02336 0.13995 -0.11867 -0.32509 172 4YZ 0.01279 -0.07510 0.01361 -0.13112 0.08697 173 22 O 1S 0.00067 0.00383 0.01181 -0.01386 -0.02466 174 2S 0.02178 -0.11106 -0.11449 0.16130 -0.08514 175 2PX -0.01402 -0.03736 -0.00238 0.11125 0.07194 176 2PY 0.00744 -0.03276 -0.05183 0.05837 0.06712 177 2PZ -0.00961 0.02408 -0.05030 -0.03613 -0.09261 178 3S -0.11296 0.14764 0.07756 0.08805 1.26574 179 3PX -0.04714 0.03943 0.20898 -0.15663 0.32652 180 3PY 0.01684 0.08052 -0.02031 0.01625 0.15808 181 3PZ 0.04912 -0.03887 0.01853 -0.01343 0.02183 182 4XX -0.15640 0.05794 0.44476 -0.02980 -0.07610 183 4YY 0.03051 -0.00519 -0.04891 0.04228 -0.07281 184 4ZZ 0.13822 -0.06450 -0.35879 -0.02560 0.06404 185 4XY 0.02993 -0.06675 -0.09992 -0.11039 0.04004 186 4XZ -0.03576 -0.02341 0.13984 0.11887 0.32502 187 4YZ -0.01253 -0.07510 -0.01358 -0.13114 0.08712 188 23 H 1S -0.00459 0.00001 -0.01894 -0.00003 0.00004 189 2S -0.02731 -0.00006 0.07709 0.00002 -0.00013 156 157 158 159 160 V V V V V Eigenvalues -- 2.31851 2.37118 2.40149 2.43436 2.44804 1 1 C 1S 0.01654 0.00559 0.00279 -0.03285 0.01143 2 2S 0.20302 0.04860 0.02201 -0.20627 0.07340 3 2PX -0.04256 0.07413 -0.03293 0.12596 -0.00418 4 2PY -0.14736 -0.04612 0.07468 -0.16084 0.02592 5 2PZ -0.05295 -0.04201 0.00971 -0.08320 0.00894 6 3S -0.48358 -1.15372 -0.53234 -0.60589 -0.42808 7 3PX 0.10787 0.29309 0.32116 0.39638 0.15380 8 3PY 0.08516 0.70974 0.16998 -0.16539 -0.10112 9 3PZ -0.24406 -0.28101 -0.35987 -0.42476 -0.10787 10 4XX 0.43997 -0.02139 -0.22369 -0.14439 -0.07953 11 4YY -0.22138 -0.03279 -0.03921 0.25317 0.08729 12 4ZZ -0.16268 -0.02004 0.27732 -0.13148 -0.01168 13 4XY -0.06895 -0.17710 0.44815 -0.15886 -0.02525 14 4XZ 0.12263 -0.08319 -0.11305 -0.29276 0.14700 15 4YZ -0.15329 0.04226 0.19959 -0.12966 0.06974 16 2 C 1S 0.01661 -0.00561 -0.00280 0.03281 0.01142 17 2S 0.20442 -0.04862 -0.02209 0.20621 0.07322 18 2PX -0.04281 -0.07415 0.03298 -0.12603 -0.00408 19 2PY 0.14728 -0.04610 0.07467 -0.16076 -0.02583 20 2PZ -0.05269 0.04202 -0.00972 0.08326 0.00888 21 3S -0.49015 1.15407 0.53263 0.60727 -0.42849 22 3PX 0.11051 -0.29319 -0.32120 -0.39692 0.15402 23 3PY -0.08747 0.70980 0.17002 -0.16566 0.10119 24 3PZ -0.24649 0.28104 0.35991 0.42514 -0.10810 25 4XX 0.43976 0.02136 0.22361 0.14455 -0.07958 26 4YY -0.22119 0.03276 0.03923 -0.25347 0.08738 27 4ZZ -0.16266 0.02007 -0.27728 0.13160 -0.01172 28 4XY 0.06902 -0.17711 0.44804 -0.15891 0.02542 29 4XZ 0.12312 0.08309 0.11289 0.29217 0.14685 30 4YZ 0.15390 0.04228 0.19954 -0.12947 -0.06968 31 3 C 1S -0.01286 0.00981 -0.01348 0.05970 -0.02181 32 2S -0.11721 0.49794 0.39281 1.20439 -0.07070 33 2PX 0.04380 -0.06013 -0.08590 0.02538 -0.00566 34 2PY -0.03137 0.14152 0.11419 0.20239 0.02958 35 2PZ -0.01834 0.05721 0.20373 -0.13361 0.04836 36 3S 0.57292 -0.59624 -0.54926 -3.64857 0.74235 37 3PX 0.12494 0.09667 0.11149 0.00970 0.10962 38 3PY 0.33454 -0.76916 -0.42730 -1.91434 0.19195 39 3PZ 0.10603 0.00653 0.15163 -0.47519 0.09062 40 4XX 0.39076 -0.17617 0.12068 -0.05138 -0.24890 41 4YY -0.00075 0.20303 -0.13980 -0.05727 0.20935 42 4ZZ -0.38180 -0.08512 -0.12881 -0.08253 0.04087 43 4XY 0.03369 -0.06831 0.11106 0.02375 0.08475 44 4XZ -0.19097 -0.00721 -0.08932 0.23909 -0.05618 45 4YZ 0.31927 0.21498 0.07693 -0.14063 0.09792 46 4 C 1S 0.00910 0.03634 0.01027 -0.08728 0.01616 47 2S -0.14301 0.30696 0.04590 -0.54278 0.09189 48 2PX -0.00440 -0.07041 0.01121 -0.00267 -0.01810 49 2PY -0.05604 -0.08803 -0.06837 0.06168 0.01318 50 2PZ 0.02286 -0.08779 -0.01357 -0.13761 0.05310 51 3S -0.08318 -0.74612 -0.00631 4.01456 -0.49899 52 3PX 0.06682 0.12546 -0.20008 0.77258 -0.05951 53 3PY 0.01942 -0.46716 0.08421 0.99674 0.07590 54 3PZ 0.13299 0.51249 0.12155 -1.13583 0.18354 55 4XX 0.00227 0.41688 0.31110 -0.37312 0.08900 56 4YY 0.18366 -0.17458 -0.12117 0.21770 0.05158 57 4ZZ -0.13462 -0.23396 -0.15816 0.14917 -0.13689 58 4XY -0.13960 0.32186 0.11035 0.11723 0.03302 59 4XZ -0.02809 -0.05840 0.08436 0.01615 0.14414 60 4YZ 0.06209 0.28830 -0.41412 -0.14904 -0.03336 61 5 C 1S 0.00908 -0.03635 -0.01028 0.08724 0.01610 62 2S -0.14205 -0.30699 -0.04596 0.54247 0.09147 63 2PX -0.00448 0.07043 -0.01120 0.00277 -0.01810 64 2PY 0.05591 -0.08801 -0.06837 0.06179 -0.01320 65 2PZ 0.02243 0.08777 0.01357 0.13749 0.05304 66 3S -0.08237 0.74652 0.00664 -4.01325 -0.49639 67 3PX 0.06844 -0.12542 0.20003 -0.77259 -0.05915 68 3PY -0.01946 -0.46721 0.08422 0.99707 -0.07649 69 3PZ 0.13238 -0.51263 -0.12182 1.13463 0.18279 70 4XX 0.00162 -0.41693 -0.31117 0.37284 0.08878 71 4YY 0.18407 0.17459 0.12095 -0.21789 0.05169 72 4ZZ -0.13464 0.23399 0.15845 -0.14869 -0.13676 73 4XY 0.13984 0.32191 0.11029 0.11713 -0.03308 74 4XZ -0.02883 0.05822 -0.08450 -0.01673 0.14419 75 4YZ -0.06184 0.28831 -0.41411 -0.14925 0.03339 76 6 C 1S -0.01279 -0.00979 0.01350 -0.05959 -0.02177 77 2S -0.11652 -0.49776 -0.39268 -1.20409 -0.06998 78 2PX 0.04348 0.06015 0.08593 -0.02537 -0.00566 79 2PY 0.03139 0.14151 0.11415 0.20257 -0.02968 80 2PZ -0.01806 -0.05725 -0.20381 0.13346 0.04826 81 3S 0.56808 0.59533 0.54853 3.64544 0.74010 82 3PX 0.12487 -0.09669 -0.11148 -0.01004 0.10957 83 3PY -0.33180 -0.76876 -0.42720 -1.91354 -0.19078 84 3PZ 0.10509 -0.00651 -0.15166 0.47525 0.09038 85 4XX 0.39091 0.17617 -0.12070 0.05206 -0.24895 86 4YY -0.00097 -0.20298 0.13959 0.05662 0.20931 87 4ZZ -0.38192 0.08505 0.12904 0.08257 0.04086 88 4XY -0.03404 -0.06831 0.11112 0.02409 -0.08468 89 4XZ -0.19151 0.00726 0.08944 -0.23883 -0.05600 90 4YZ -0.31880 0.21509 0.07715 -0.14025 -0.09789 91 7 H 1S 0.02371 -0.00506 -0.18314 -0.13595 0.10926 92 2S -0.04862 -0.19339 -0.09154 -0.02036 -0.03242 93 8 H 1S 0.02349 0.00498 0.18303 0.13559 0.10921 94 2S -0.04947 0.19345 0.09155 0.02048 -0.03243 95 9 H 1S -0.02984 -0.21468 0.02765 -0.01673 -0.15369 96 2S 0.11546 -0.17113 -0.11848 -0.36965 0.05371 97 10 H 1S 0.09794 -0.23933 -0.21538 -0.05940 -0.02891 98 2S -0.04184 0.08093 0.02143 0.20942 0.13099 99 11 H 1S 0.09825 0.23933 0.21532 0.05924 -0.02899 100 2S -0.04119 -0.08092 -0.02143 -0.20926 0.13109 101 12 H 1S -0.02989 0.21470 -0.02745 0.01731 -0.15369 102 2S 0.11490 0.17106 0.11844 0.36948 0.05348 103 13 H 1S -0.00828 -0.12734 0.10389 0.23193 -0.01544 104 2S -0.08666 0.28069 -0.05992 0.08836 0.02032 105 14 H 1S -0.00850 0.12736 -0.10384 -0.23165 -0.01530 106 2S -0.08631 -0.28068 0.05998 -0.08823 0.02035 107 15 C 1S 0.00616 0.02959 0.01474 0.03477 0.00267 108 2S 0.10937 0.67420 0.06292 0.35771 -0.06109 109 2PX 0.00166 -0.02426 0.06266 -0.00327 0.01817 110 2PY -0.04706 0.04966 0.03673 0.07579 -0.00736 111 2PZ -0.00458 0.14796 -0.03054 0.01446 -0.01499 112 3S -0.18148 -2.73204 -0.64431 -1.87077 -0.02005 113 3PX 0.07447 0.45863 -0.12455 -0.26806 0.16578 114 3PY 0.06371 1.25566 0.13898 0.59292 0.04483 115 3PZ -0.14621 -1.20162 -0.05267 -0.40911 0.02870 116 4XX 0.09645 -0.22706 -0.02331 0.08723 -0.28114 117 4YY -0.05327 -0.02310 -0.04607 -0.07944 0.03271 118 4ZZ -0.04823 0.14144 0.06407 -0.03155 0.27043 119 4XY -0.01200 -0.07946 -0.09017 -0.17189 0.04727 120 4XZ 0.06979 0.02417 -0.06026 -0.10260 -0.02003 121 4YZ -0.05555 -0.06443 -0.06184 -0.15497 -0.00578 122 16 C 1S 0.00625 -0.02959 -0.01475 -0.03479 0.00268 123 2S 0.11172 -0.67438 -0.06291 -0.35758 -0.06102 124 2PX 0.00131 0.02428 -0.06266 0.00337 0.01816 125 2PY 0.04690 0.04962 0.03674 0.07581 0.00735 126 2PZ -0.00392 -0.14799 0.03055 -0.01442 -0.01503 127 3S -0.19090 2.73230 0.64445 1.87093 -0.02042 128 3PX 0.07724 -0.45855 0.12455 0.26821 0.16540 129 3PY -0.06828 1.25588 0.13896 0.59293 -0.04474 130 3PZ -0.15143 1.20151 0.05266 0.40905 0.02884 131 4XX 0.09595 0.22706 0.02335 -0.08751 -0.28110 132 4YY -0.05330 0.02312 0.04602 0.07932 0.03272 133 4ZZ -0.04800 -0.14145 -0.06408 0.03182 0.27039 134 4XY 0.01202 -0.07951 -0.09017 -0.17194 -0.04727 135 4XZ 0.07035 -0.02409 0.06027 0.10260 -0.02011 136 4YZ 0.05572 -0.06452 -0.06186 -0.15494 0.00583 137 17 C 1S -0.00227 0.00000 0.00000 0.00000 0.00399 138 2S -0.17391 0.00002 0.00006 0.00019 -0.01071 139 2PX -0.05150 0.00000 0.00003 0.00007 -0.02966 140 2PY 0.00000 -0.00364 -0.01965 0.01621 0.00000 141 2PZ 0.02224 0.00001 -0.00001 -0.00005 -0.00177 142 3S 0.19883 -0.00011 0.00001 -0.00008 -0.14546 143 3PX 0.24644 -0.00007 -0.00006 -0.00021 -0.04857 144 3PY 0.00000 -0.03430 0.01714 0.10852 -0.00001 145 3PZ 0.02413 0.00000 -0.00004 0.00003 0.23824 146 4XX 0.14746 0.00002 0.00004 0.00057 0.64725 147 4YY 0.08159 -0.00001 0.00001 0.00000 0.01946 148 4ZZ -0.19874 -0.00002 -0.00007 -0.00063 -0.64865 149 4XY 0.00023 0.06841 0.09064 0.15314 -0.00002 150 4XZ -0.06358 0.00002 -0.00002 0.00001 0.10464 151 4YZ 0.00012 0.12398 0.08206 0.03679 -0.00005 152 18 H 1S -0.01207 0.15678 -0.01272 -0.00701 -0.11113 153 2S -0.03688 0.40350 -0.02554 0.00621 0.03435 154 19 H 1S 0.07228 0.00001 0.00004 0.00035 0.33432 155 2S -0.08975 0.00003 0.00000 -0.00017 -0.28934 156 20 H 1S -0.01138 -0.15671 0.01274 0.00692 -0.11119 157 2S -0.03511 -0.40356 0.02550 -0.00624 0.03417 158 21 O 1S -0.00064 -0.01629 -0.00069 0.01016 -0.01356 159 2S -0.09031 -0.07075 -0.09535 -0.11037 -0.05315 160 2PX 0.00595 0.05279 -0.02072 -0.05445 0.04968 161 2PY 0.02235 -0.02581 0.02709 0.03275 0.00403 162 2PZ -0.01226 -0.02569 0.02204 -0.01989 0.03778 163 3S 0.17726 0.84483 0.19616 0.22156 0.33832 164 3PX 0.06531 0.13213 0.06449 0.21255 -0.13826 165 3PY -0.04546 -0.16194 -0.07940 -0.05656 -0.15497 166 3PZ -0.04352 -0.05416 -0.06395 0.05554 -0.23276 167 4XX 0.15000 -0.03323 0.03737 0.22019 -0.18504 168 4YY 0.01126 -0.01461 0.00467 -0.03532 0.04233 169 4ZZ -0.17855 -0.02749 -0.06708 -0.15259 0.07362 170 4XY 0.08722 0.09227 0.03304 0.02692 0.24487 171 4XZ 0.02503 0.17219 -0.04469 0.16070 -0.10054 172 4YZ 0.04793 0.10954 0.07853 0.03291 0.35551 173 22 O 1S -0.00070 0.01628 0.00069 -0.01017 -0.01355 174 2S -0.09052 0.07075 0.09540 0.11044 -0.05319 175 2PX 0.00616 -0.05278 0.02072 0.05450 0.04964 176 2PY -0.02217 -0.02580 0.02710 0.03278 -0.00404 177 2PZ -0.01253 0.02571 -0.02204 0.01995 0.03778 178 3S 0.18075 -0.84473 -0.19628 -0.22141 0.33821 179 3PX 0.06617 -0.13220 -0.06449 -0.21267 -0.13817 180 3PY 0.04593 -0.16186 -0.07944 -0.05655 0.15490 181 3PZ -0.04342 0.05416 0.06398 -0.05584 -0.23274 182 4XX 0.14975 0.03316 -0.03733 -0.22028 -0.18496 183 4YY 0.01108 0.01465 -0.00468 0.03528 0.04221 184 4ZZ -0.17834 0.02748 0.06706 0.15266 0.07371 185 4XY -0.08713 0.09223 0.03303 0.02653 -0.24489 186 4XZ 0.02602 -0.17226 0.04471 -0.16078 -0.10050 187 4YZ -0.04777 0.10950 0.07851 0.03234 -0.35548 188 23 H 1S -0.02679 -0.00002 -0.00003 -0.00033 -0.34883 189 2S 0.11113 -0.00001 -0.00003 0.00004 0.17210 161 162 163 164 165 V V V V V Eigenvalues -- 2.45142 2.48406 2.52227 2.54540 2.59887 1 1 C 1S 0.02268 0.00316 0.00731 0.00400 0.00821 2 2S 0.09643 -0.06931 0.30695 0.10915 0.07337 3 2PX 0.01355 0.02447 -0.06986 -0.07497 0.03984 4 2PY 0.00949 -0.00229 0.00282 0.03052 -0.07359 5 2PZ -0.00582 -0.00905 0.05347 0.03737 -0.03020 6 3S -0.80334 -0.16786 -0.41272 0.71763 -0.26777 7 3PX 0.29823 0.11887 0.28559 -0.31705 0.12910 8 3PY -0.16720 -0.05145 0.02267 0.10387 0.01903 9 3PZ -0.26026 -0.17668 -0.13660 0.37543 -0.06731 10 4XX -0.06713 0.00694 -0.09903 0.04650 -0.02794 11 4YY 0.12706 -0.01310 0.00149 -0.04105 -0.06575 12 4ZZ -0.05657 0.02217 0.01861 -0.00882 0.08424 13 4XY -0.02837 0.08751 -0.08465 0.05401 0.08146 14 4XZ 0.32062 0.02691 0.11459 0.08599 0.00747 15 4YZ 0.07942 0.10164 -0.01057 -0.01105 -0.03900 16 2 C 1S 0.02276 -0.00316 -0.00731 -0.00400 0.00819 17 2S 0.09682 0.06931 -0.30699 -0.10923 0.07333 18 2PX 0.01334 -0.02445 0.06986 0.07499 0.03983 19 2PY -0.00982 -0.00228 0.00278 0.03051 0.07361 20 2PZ -0.00568 0.00904 -0.05345 -0.03739 -0.03020 21 3S -0.80214 0.16781 0.41286 -0.71751 -0.26723 22 3PX 0.29737 -0.11885 -0.28565 0.31704 0.12898 23 3PY 0.16689 -0.05140 0.02271 0.10378 -0.01892 24 3PZ -0.25927 0.17668 0.13665 -0.37538 -0.06718 25 4XX -0.06677 -0.00699 0.09900 -0.04648 -0.02801 26 4YY 0.12647 0.01313 -0.00148 0.04105 -0.06565 27 4ZZ -0.05629 -0.02216 -0.01858 0.00884 0.08420 28 4XY 0.02830 0.08748 -0.08466 0.05401 -0.08148 29 4XZ 0.32134 -0.02692 -0.11461 -0.08602 0.00734 30 4YZ -0.07970 0.10164 -0.01059 -0.01103 0.03904 31 3 C 1S -0.05683 0.01408 -0.02278 -0.01262 -0.00749 32 2S -0.15089 0.27708 -0.29550 -0.67705 -0.02003 33 2PX 0.01064 -0.03307 -0.00375 -0.00826 0.03726 34 2PY 0.07992 0.03917 -0.06403 -0.15938 0.00587 35 2PZ 0.07234 0.04802 0.08615 -0.03352 -0.02229 36 3S 1.68702 -0.51926 0.92466 1.33314 0.15532 37 3PX 0.09854 0.08487 -0.32158 0.36644 0.06638 38 3PY 0.42694 -0.12737 0.48702 0.98519 0.15572 39 3PZ 0.16959 0.24184 0.24929 -0.14850 -0.07554 40 4XX -0.37724 -0.05335 -0.01657 0.11727 0.03213 41 4YY 0.36739 0.02821 0.03795 -0.00356 -0.18671 42 4ZZ -0.02279 -0.01895 -0.00730 0.07049 0.15726 43 4XY 0.17820 -0.01726 0.06986 -0.04212 -0.02861 44 4XZ -0.17521 -0.02675 -0.10176 -0.03913 -0.09876 45 4YZ 0.21402 0.08791 0.12822 -0.10902 -0.05441 46 4 C 1S 0.02645 0.01998 0.05253 -0.00476 0.00354 47 2S 0.16740 0.23776 0.42367 -0.09460 -0.24066 48 2PX -0.05147 -0.01961 -0.03157 0.04952 0.03305 49 2PY 0.04581 -0.03118 -0.05661 0.04507 -0.03157 50 2PZ 0.07027 -0.02881 -0.01278 0.09530 0.10858 51 3S -0.78581 -0.74727 -2.12516 -0.32668 0.06817 52 3PX -0.02779 0.09981 0.48455 -0.90798 -0.19662 53 3PY 0.07167 -0.27901 -0.64327 -0.11233 0.08512 54 3PZ 0.54477 0.24632 0.90280 -0.32732 -0.21690 55 4XX 0.16250 0.09308 0.01380 0.04834 0.08426 56 4YY 0.09064 -0.09085 -0.18748 0.10934 0.01263 57 4ZZ -0.25692 -0.03806 0.15177 -0.14354 -0.00201 58 4XY -0.03613 0.02005 -0.32908 0.16373 0.06084 59 4XZ 0.31758 0.09043 0.41032 -0.42639 -0.02395 60 4YZ -0.10929 0.03785 0.06761 0.10374 -0.03729 61 5 C 1S 0.02663 -0.01998 -0.05253 0.00476 0.00355 62 2S 0.16840 -0.23777 -0.42368 0.09461 -0.24055 63 2PX -0.05146 0.01962 0.03156 -0.04952 0.03301 64 2PY -0.04568 -0.03119 -0.05661 0.04506 0.03159 65 2PZ 0.07057 0.02881 0.01278 -0.09534 0.10856 66 3S -0.79390 0.74731 2.12525 0.32682 0.06791 67 3PX -0.02939 -0.09985 -0.48449 0.90801 -0.19635 68 3PY -0.06954 -0.27903 -0.64338 -0.11228 -0.08512 69 3PZ 0.54700 -0.24632 -0.90272 0.32733 -0.21675 70 4XX 0.16305 -0.09307 -0.01378 -0.04841 0.08424 71 4YY 0.09022 0.09083 0.18752 -0.10935 0.01266 72 4ZZ -0.25703 0.03806 -0.15184 0.14361 -0.00204 73 4XY 0.03649 0.02003 -0.32912 0.16378 -0.06086 74 4XZ 0.31768 -0.09046 -0.41025 0.42630 -0.02388 75 4YZ 0.10883 0.03784 0.06755 0.10376 0.03727 76 6 C 1S -0.05694 -0.01408 0.02278 0.01263 -0.00750 77 2S -0.15357 -0.27710 0.29548 0.67708 -0.01995 78 2PX 0.01060 0.03311 0.00373 0.00823 0.03730 79 2PY -0.07943 0.03916 -0.06403 -0.15937 -0.00593 80 2PZ 0.07256 -0.04804 -0.08611 0.03353 -0.02230 81 3S 1.69460 0.51921 -0.92478 -1.33333 0.15558 82 3PX 0.09828 -0.08485 0.32157 -0.36636 0.06639 83 3PY -0.43105 -0.12743 0.48703 0.98526 -0.15570 84 3PZ 0.17062 -0.24183 -0.24940 0.14825 -0.07555 85 4XX -0.37714 0.05332 0.01654 -0.11719 0.03208 86 4YY 0.36747 -0.02820 -0.03792 0.00347 -0.18665 87 4ZZ -0.02247 0.01898 0.00732 -0.07049 0.15720 88 4XY -0.17803 -0.01724 0.06989 -0.04210 0.02850 89 4XZ -0.17554 0.02676 0.10179 0.03916 -0.09881 90 4YZ -0.21435 0.08799 0.12822 -0.10899 0.05448 91 7 H 1S 0.19096 0.00536 0.05257 0.03162 -0.03707 92 2S -0.08737 -0.06933 -0.08891 0.07032 -0.00646 93 8 H 1S 0.19136 -0.00537 -0.05258 -0.03164 -0.03714 94 2S -0.08728 0.06933 0.08893 -0.07030 -0.00640 95 9 H 1S -0.32152 0.03196 -0.05167 0.09862 0.11054 96 2S 0.12298 -0.03061 0.11461 0.25499 0.02792 97 10 H 1S 0.07898 0.01603 0.46458 -0.31640 -0.11708 98 2S -0.05332 0.09430 -0.07190 -0.10234 0.06660 99 11 H 1S 0.07924 -0.01604 -0.46457 0.31639 -0.11702 100 2S -0.05383 -0.09432 0.07188 0.10235 0.06670 101 12 H 1S -0.32144 -0.03193 0.05167 -0.09857 0.11047 102 2S 0.12380 0.03059 -0.11462 -0.25500 0.02789 103 13 H 1S -0.13316 0.02093 0.28869 -0.42919 0.03839 104 2S -0.05997 0.07884 0.13405 -0.20596 0.15166 105 14 H 1S -0.13358 -0.02092 -0.28870 0.42920 0.03843 106 2S -0.06019 -0.07882 -0.13407 0.20594 0.15174 107 15 C 1S 0.00847 -0.01126 0.00397 -0.01698 0.03373 108 2S -0.12528 0.51031 0.11141 -0.54543 0.01604 109 2PX -0.03130 -0.09574 -0.00972 0.06929 0.22946 110 2PY 0.02408 -0.16253 0.01947 0.01110 -0.15523 111 2PZ -0.03403 0.09475 0.07575 -0.10289 -0.09643 112 3S -0.05149 -0.01825 -0.83706 1.62152 -0.72212 113 3PX -0.02279 -0.66300 0.75517 0.05573 0.40319 114 3PY -0.07842 -0.40180 0.74015 -0.67648 0.21181 115 3PZ 0.01253 -0.27171 -0.74717 0.52589 -0.53816 116 4XX 0.10080 0.29375 0.01487 0.30046 -0.09032 117 4YY 0.04530 0.23432 -0.00393 -0.03087 0.09034 118 4ZZ -0.07403 -0.62801 -0.04070 -0.17396 0.03606 119 4XY -0.03091 0.29746 -0.31630 -0.32438 -0.04148 120 4XZ 0.03636 0.02300 0.13612 0.14575 0.39502 121 4YZ 0.02667 0.11490 -0.23714 -0.26341 -0.00607 122 16 C 1S 0.00839 0.01126 -0.00396 0.01697 0.03374 123 2S -0.12628 -0.51020 -0.11137 0.54545 0.01625 124 2PX -0.03132 0.09571 0.00971 -0.06935 0.22946 125 2PY -0.02391 -0.16252 0.01945 0.01109 0.15514 126 2PZ -0.03410 -0.09470 -0.07575 0.10292 -0.09641 127 3S -0.04678 0.01832 0.83698 -1.62143 -0.72298 128 3PX -0.02216 0.66306 -0.75518 -0.05585 0.40325 129 3PY 0.07995 -0.40187 0.74027 -0.67657 -0.21240 130 3PZ 0.01368 0.27174 0.74701 -0.52571 -0.53841 131 4XX 0.10064 -0.29378 -0.01481 -0.30041 -0.09034 132 4YY 0.04547 -0.23432 0.00385 0.03078 0.09024 133 4ZZ -0.07394 0.62803 0.04069 0.17401 0.03612 134 4XY 0.03053 0.29748 -0.31634 -0.32438 0.04157 135 4XZ 0.03661 -0.02306 -0.13606 -0.14578 0.39501 136 4YZ -0.02708 0.11514 -0.23716 -0.26339 0.00594 137 17 C 1S 0.01008 0.00000 0.00000 -0.00001 0.07432 138 2S -0.17425 0.00000 -0.00005 0.00005 -0.43883 139 2PX -0.08401 0.00001 0.00000 0.00004 -0.37915 140 2PY 0.00003 0.08050 -0.00678 -0.02815 0.00002 141 2PZ 0.05888 -0.00002 0.00000 -0.00003 0.41691 142 3S -0.06424 0.00008 0.00013 0.00017 -2.14716 143 3PX 0.10969 0.00004 0.00007 0.00003 -0.79034 144 3PY 0.00012 0.05014 -0.12111 -0.02715 0.00002 145 3PZ 0.03791 -0.00002 -0.00003 -0.00004 0.57001 146 4XX -0.36446 0.00002 -0.00005 -0.00003 0.10329 147 4YY 0.01301 -0.00001 0.00006 0.00004 0.02710 148 4ZZ 0.41188 -0.00001 0.00000 -0.00004 0.04206 149 4XY 0.00019 0.03673 0.16064 0.09174 0.00003 150 4XZ 0.04283 -0.00003 -0.00003 -0.00004 0.56724 151 4YZ 0.00010 -0.00415 0.31411 0.17767 0.00003 152 18 H 1S 0.05276 -0.23433 0.20491 -0.01228 0.01938 153 2S 0.02936 -0.00314 0.36687 -0.13921 -0.19935 154 19 H 1S -0.23061 0.00000 -0.00004 0.00000 0.09796 155 2S 0.09230 -0.00001 0.00002 -0.00001 0.06392 156 20 H 1S 0.05275 0.23422 -0.20485 0.01230 0.01938 157 2S 0.02927 0.00316 -0.36692 0.13921 -0.19922 158 21 O 1S 0.00129 0.00299 -0.02143 0.00520 -0.06143 159 2S -0.08162 0.21693 -0.01893 -0.11440 -0.92386 160 2PX -0.02026 -0.00669 0.06431 -0.05065 0.01497 161 2PY 0.01424 -0.08672 -0.00858 0.02705 0.08663 162 2PZ -0.02184 -0.05662 0.02610 0.01069 -0.02237 163 3S 0.11860 -0.43892 0.63173 -0.06558 3.05685 164 3PX 0.05031 0.10927 -0.04501 0.01808 0.25861 165 3PY -0.05278 0.32720 -0.19753 -0.05726 -1.28064 166 3PZ 0.09359 0.24637 -0.10332 0.03728 -0.01298 167 4XX 0.02358 0.38473 0.11879 0.26106 -0.22184 168 4YY 0.04380 -0.12824 0.07760 0.08044 0.37430 169 4ZZ -0.05983 -0.21926 -0.31319 -0.30772 -0.42552 170 4XY -0.10957 0.02721 0.05747 -0.04566 -0.09069 171 4XZ 0.00706 0.23570 0.06026 -0.03244 -0.31712 172 4YZ -0.20265 -0.24650 0.16024 0.04149 -0.09773 173 22 O 1S 0.00127 -0.00299 0.02144 -0.00518 -0.06143 174 2S -0.08136 -0.21686 0.01896 0.11456 -0.92386 175 2PX -0.02014 0.00670 -0.06430 0.05064 0.01497 176 2PY -0.01418 -0.08670 -0.00860 0.02706 -0.08665 177 2PZ -0.02179 0.05662 -0.02610 -0.01070 -0.02235 178 3S 0.11798 0.43877 -0.63186 0.06506 3.05691 179 3PX 0.04979 -0.10928 0.04503 -0.01809 0.25869 180 3PY 0.05266 0.32712 -0.19755 -0.05747 1.28066 181 3PZ 0.09345 -0.24640 0.10334 -0.03724 -0.01319 182 4XX 0.02305 -0.38471 -0.11875 -0.26102 -0.22186 183 4YY 0.04395 0.12816 -0.07755 -0.08045 0.37432 184 4ZZ -0.05952 0.21933 0.31312 0.30774 -0.42554 185 4XY 0.10966 0.02718 0.05750 -0.04563 0.09069 186 4XZ 0.00665 -0.23569 -0.06026 0.03253 -0.31706 187 4YZ 0.20272 -0.24649 0.16034 0.04156 0.09756 188 23 H 1S 0.21725 -0.00001 0.00003 0.00000 -0.01737 189 2S -0.01172 0.00001 0.00000 -0.00002 0.04504 166 167 168 169 170 V V V V V Eigenvalues -- 2.62736 2.64516 2.67572 2.69296 2.69442 1 1 C 1S 0.03647 -0.09126 0.00244 -0.05538 -0.02266 2 2S -0.07587 -0.29582 0.03131 -0.06255 0.08159 3 2PX 0.27684 -0.11498 -0.01115 -0.02904 -0.16199 4 2PY -0.27540 -0.18507 0.12236 -0.22580 0.03447 5 2PZ -0.20680 0.07069 0.02514 0.04551 0.16263 6 3S -0.95971 4.83475 -0.18538 2.08940 0.94263 7 3PX 0.41304 -1.32200 -0.09785 -0.44884 -0.33492 8 3PY -0.05285 -1.45778 0.45592 -0.74431 0.40773 9 3PZ -0.39062 1.40766 0.32051 0.36702 0.28553 10 4XX -0.07544 -0.19366 -0.09677 -0.37176 0.13191 11 4YY -0.08981 0.44844 -0.24096 0.44419 -0.21069 12 4ZZ 0.16416 -0.23919 0.26497 -0.09748 0.19713 13 4XY 0.31768 0.10282 -0.11048 0.11538 -0.10498 14 4XZ 0.24081 -0.46385 -0.11099 -0.17589 -0.39475 15 4YZ -0.24370 -0.23611 0.32444 0.27919 0.13675 16 2 C 1S 0.03652 0.09124 -0.00244 0.05523 -0.02301 17 2S -0.07572 0.29586 -0.03134 0.06305 0.08124 18 2PX 0.27690 0.11485 0.01123 0.02796 -0.16219 19 2PY 0.27516 -0.18520 0.12245 -0.22608 -0.03302 20 2PZ -0.20685 -0.07057 -0.02521 -0.04440 0.16292 21 3S -0.96191 -4.83422 0.18528 -2.08311 0.95564 22 3PX 0.41358 1.32170 0.09795 0.44654 -0.33777 23 3PY 0.05185 -1.45818 0.45577 -0.74699 -0.40308 24 3PZ -0.39107 -1.40717 -0.32063 -0.36494 0.28788 25 4XX -0.07543 0.19368 0.09677 0.37260 0.12957 26 4YY -0.09005 -0.44851 0.24099 -0.44546 -0.20798 27 4ZZ 0.16438 0.23925 -0.26496 0.09867 0.19656 28 4XY -0.31765 0.10295 -0.11053 0.11604 0.10419 29 4XZ 0.24103 0.46368 0.11103 0.17332 -0.39593 30 4YZ 0.24354 -0.23611 0.32439 0.27835 -0.13846 31 3 C 1S -0.05662 -0.05183 -0.01607 0.00462 -0.00417 32 2S 0.00740 -0.62624 -0.01389 -0.19490 -0.06793 33 2PX 0.18045 0.13243 0.07425 0.14078 -0.18660 34 2PY 0.15213 -0.03962 0.04989 -0.03555 -0.06804 35 2PZ -0.10569 -0.11433 -0.06729 -0.11986 0.26173 36 3S 1.49271 3.28159 0.56557 0.85234 -0.12977 37 3PX 0.29012 0.49624 0.24065 0.09305 -0.61715 38 3PY 0.66676 1.76811 0.22649 0.50933 -0.02151 39 3PZ -0.09908 -0.14127 0.18615 -0.10062 0.86625 40 4XX 0.03653 -0.08733 0.19028 0.30064 -0.21377 41 4YY -0.39042 0.18177 0.02115 0.13687 -0.24568 42 4ZZ 0.29666 -0.00320 -0.14558 -0.34038 0.39876 43 4XY 0.19788 0.21178 0.07128 0.08695 -0.43651 44 4XZ -0.63502 -0.23493 -0.05594 -0.08738 0.03777 45 4YZ -0.18455 -0.10313 0.17758 0.02849 0.52141 46 4 C 1S 0.02346 0.02588 -0.04805 0.00116 0.04182 47 2S 0.03983 -0.03641 -0.01592 0.28977 -0.04264 48 2PX -0.04957 -0.01442 0.02164 -0.00939 -0.06546 49 2PY 0.11851 -0.01555 0.20949 -0.01893 0.08284 50 2PZ 0.11418 0.11240 0.02055 -0.06873 0.18440 51 3S -0.49000 -1.44499 0.83091 -0.89545 -0.80453 52 3PX 0.03170 -0.28919 -0.31652 0.25658 -0.07166 53 3PY -0.04183 -0.42324 0.69470 -0.43108 0.20117 54 3PZ 0.33173 0.32331 0.11486 0.21927 0.46069 55 4XX 0.20411 0.12005 -0.36916 -0.12664 0.22737 56 4YY -0.04517 -0.07508 0.65237 -0.02137 0.13079 57 4ZZ -0.11231 0.03888 -0.40727 0.03225 -0.29298 58 4XY -0.00317 -0.01508 -0.08508 -0.16077 0.07771 59 4XZ -0.00048 -0.04241 0.02760 -0.13470 0.16292 60 4YZ -0.20611 0.04405 0.11824 0.33029 -0.25516 61 5 C 1S 0.02343 -0.02589 0.04807 -0.00090 0.04182 62 2S 0.03973 0.03632 0.01591 -0.29009 -0.04081 63 2PX -0.04955 0.01445 -0.02166 0.00899 -0.06554 64 2PY -0.11856 -0.01551 0.20943 -0.01940 -0.08273 65 2PZ 0.11419 -0.11242 -0.02051 0.06987 0.18395 66 3S -0.48899 1.44531 -0.83125 0.89056 -0.80982 67 3PX 0.03146 0.28922 0.31654 -0.25706 -0.07004 68 3PY 0.04142 -0.42335 0.69463 -0.43239 -0.19849 69 3PZ 0.33153 -0.32346 -0.11475 -0.21646 0.46210 70 4XX 0.20398 -0.12012 0.36926 0.12800 0.22641 71 4YY -0.04488 0.07510 -0.65230 0.02231 0.13085 72 4ZZ -0.11250 -0.03884 0.40715 -0.03414 -0.29286 73 4XY 0.00307 -0.01508 -0.08517 -0.16127 -0.07665 74 4XZ -0.00039 0.04237 -0.02753 0.13575 0.16217 75 4YZ 0.20616 0.04397 0.11856 0.33182 0.25292 76 6 C 1S -0.05661 0.05185 0.01605 -0.00463 -0.00414 77 2S 0.00759 0.62627 0.01388 0.19444 -0.06910 78 2PX 0.18037 -0.13250 -0.07424 -0.14200 -0.18569 79 2PY -0.15220 -0.03953 0.04989 -0.03504 0.06831 80 2PZ -0.10563 0.11438 0.06730 0.12155 0.26094 81 3S 1.49170 -3.28243 -0.56514 -0.85359 -0.12448 82 3PX 0.28996 -0.49618 -0.24060 -0.09700 -0.61650 83 3PY -0.66623 1.76857 0.22622 0.50971 0.01857 84 3PZ -0.09889 0.14106 -0.18598 0.10598 0.86555 85 4XX 0.03654 0.08744 -0.19027 -0.30192 -0.21171 86 4YY -0.39039 -0.18180 -0.02134 -0.13842 -0.24504 87 4ZZ 0.29661 0.00315 0.14571 0.34284 0.39666 88 4XY -0.19797 0.21189 0.07132 0.08981 0.43593 89 4XZ -0.63487 0.23513 0.05574 0.08775 0.03705 90 4YZ 0.18469 -0.10320 0.17753 0.02526 -0.52149 91 7 H 1S -0.09987 -0.20982 0.07980 -0.00875 -0.11816 92 2S -0.07842 0.56187 -0.02388 0.12868 0.10398 93 8 H 1S -0.09980 0.20983 -0.07986 0.00801 -0.11821 94 2S -0.07865 -0.56181 0.02388 -0.12798 0.10476 95 9 H 1S 0.20380 -0.05724 -0.01447 -0.06884 0.12405 96 2S 0.03403 0.33772 0.13657 0.13062 -0.05879 97 10 H 1S -0.02368 0.01132 0.07770 0.16904 -0.03588 98 2S 0.04285 -0.05038 -0.15066 0.06215 -0.04649 99 11 H 1S -0.02374 -0.01134 -0.07771 -0.16928 -0.03475 100 2S 0.04277 0.05042 0.15065 -0.06243 -0.04613 101 12 H 1S 0.20381 0.05724 0.01460 0.06962 0.12360 102 2S 0.03395 -0.33781 -0.13657 -0.13103 -0.05796 103 13 H 1S -0.06356 -0.07366 -0.10669 -0.08940 -0.03549 104 2S -0.05814 -0.03253 -0.01703 0.15794 -0.03191 105 14 H 1S -0.06358 0.07369 0.10667 0.08920 -0.03604 106 2S -0.05822 0.03256 0.01701 -0.15810 -0.03086 107 15 C 1S -0.00062 -0.03921 -0.02974 0.03025 0.00176 108 2S -0.05827 -0.17736 -0.08308 0.10924 0.00226 109 2PX -0.10499 0.08491 0.01833 -0.00625 0.00633 110 2PY 0.02335 -0.24132 -0.18970 0.23517 -0.00031 111 2PZ 0.02043 -0.06662 -0.03227 0.03734 -0.02254 112 3S 0.22400 1.67141 1.23712 -1.21605 -0.07401 113 3PX -0.08595 -0.03255 -0.12140 -0.01699 0.00569 114 3PY 0.04098 -0.89115 -0.76121 0.74821 -0.05482 115 3PZ 0.09786 0.46080 0.27542 -0.09519 0.02007 116 4XX 0.01282 -0.21785 -0.22602 0.23838 -0.01103 117 4YY -0.00211 0.43710 0.37449 -0.48159 0.00817 118 4ZZ 0.05123 -0.17936 -0.11279 0.16594 -0.00947 119 4XY 0.01044 0.10107 0.03283 0.02066 0.03005 120 4XZ -0.14127 0.13140 -0.01459 0.02471 -0.00826 121 4YZ -0.00162 -0.05122 -0.13386 0.15490 -0.02721 122 16 C 1S -0.00064 0.03921 0.02974 -0.03023 0.00195 123 2S -0.05838 0.17742 0.08305 -0.10910 0.00299 124 2PX -0.10505 -0.08484 -0.01834 0.00628 0.00631 125 2PY -0.02327 -0.24124 -0.18969 0.23517 -0.00111 126 2PZ 0.02043 0.06664 0.03231 -0.03749 -0.02231 127 3S 0.22481 -1.67154 -1.23702 1.21542 -0.08180 128 3PX -0.08607 0.03263 0.12139 0.01704 0.00571 129 3PY -0.04059 -0.89134 -0.76128 0.74848 0.05006 130 3PZ 0.09803 -0.46078 -0.27524 0.09504 0.01930 131 4XX 0.01277 0.21781 0.22603 -0.23845 -0.00962 132 4YY -0.00198 -0.43714 -0.37454 0.48168 0.00527 133 4ZZ 0.05118 0.17938 0.11284 -0.16607 -0.00845 134 4XY -0.01045 0.10104 0.03281 0.02050 -0.03019 135 4XZ -0.14132 -0.13133 0.01453 -0.02472 -0.00809 136 4YZ 0.00173 -0.05105 -0.13372 0.15489 0.02628 137 17 C 1S -0.01677 0.00001 0.00000 -0.00003 -0.01206 138 2S 0.00903 -0.00001 0.00002 -0.00011 -0.01420 139 2PX 0.06137 -0.00003 0.00002 0.00009 0.03739 140 2PY -0.00001 -0.25154 -0.17492 0.26561 -0.00080 141 2PZ -0.08964 0.00005 -0.00001 -0.00020 -0.06557 142 3S 0.59912 -0.00021 0.00013 0.00122 0.41468 143 3PX 0.27668 -0.00007 0.00008 0.00071 0.24181 144 3PY 0.00000 -0.35151 -0.23177 0.32582 -0.00098 145 3PZ -0.12387 0.00007 -0.00002 -0.00013 -0.04751 146 4XX 0.00342 0.00003 0.00001 -0.00010 -0.02282 147 4YY -0.01669 0.00001 0.00000 0.00006 0.00859 148 4ZZ 0.00403 -0.00004 -0.00001 0.00013 0.03934 149 4XY -0.00001 -0.26262 -0.17537 0.26205 -0.00080 150 4XZ -0.14428 0.00006 -0.00003 -0.00026 -0.09208 151 4YZ -0.00001 0.26587 0.18261 -0.26970 0.00082 152 18 H 1S -0.05742 -0.00432 0.07125 -0.11224 -0.00907 153 2S 0.02617 -0.19611 -0.19770 0.15476 0.06654 154 19 H 1S -0.03127 0.00002 -0.00001 -0.00017 -0.05771 155 2S -0.06384 0.00001 -0.00001 -0.00012 -0.03421 156 20 H 1S -0.05737 0.00429 -0.07131 0.11222 -0.00973 157 2S 0.02607 0.19606 0.19774 -0.15441 0.06756 158 21 O 1S 0.01853 -0.02777 -0.01418 0.01326 0.00092 159 2S 0.21342 -0.11754 -0.06548 0.19124 0.10003 160 2PX -0.00912 0.04494 0.02454 -0.00804 0.01145 161 2PY -0.01352 -0.02119 -0.01436 0.01862 -0.00603 162 2PZ -0.00169 -0.01138 -0.01158 0.01811 0.00422 163 3S -0.78491 0.39839 0.19396 -0.51161 -0.27382 164 3PX -0.09416 -0.18577 -0.13893 0.10535 0.02414 165 3PY 0.29170 -0.22065 -0.11380 0.21881 0.14959 166 3PZ 0.03312 0.07100 0.08064 -0.13596 -0.08438 167 4XX 0.04064 -0.11736 -0.07680 0.05970 0.04812 168 4YY -0.06716 0.13533 0.09230 -0.16104 -0.09909 169 4ZZ 0.11391 -0.10246 -0.04314 0.08572 0.04286 170 4XY 0.05746 0.05753 0.08123 -0.10497 -0.03404 171 4XZ 0.08953 -0.21068 -0.10430 0.09119 -0.02092 172 4YZ 0.01680 -0.08572 -0.06949 0.10012 0.03975 173 22 O 1S 0.01853 0.02776 0.01419 -0.01325 0.00099 174 2S 0.21348 0.11740 0.06559 -0.19073 0.10118 175 2PX -0.00912 -0.04492 -0.02454 0.00811 0.01142 176 2PY 0.01353 -0.02119 -0.01434 0.01862 0.00591 177 2PZ -0.00171 0.01137 0.01158 -0.01808 0.00432 178 3S -0.78513 -0.39784 -0.19430 0.51022 -0.27673 179 3PX -0.09425 0.18581 0.13890 -0.10516 0.02478 180 3PY -0.29176 -0.22044 -0.11397 0.21809 -0.15086 181 3PZ 0.03324 -0.07097 -0.08061 0.13540 -0.08521 182 4XX 0.04064 0.11734 0.07686 -0.05947 0.04845 183 4YY -0.06715 -0.13535 -0.09243 0.16062 -0.10009 184 4ZZ 0.11393 0.10243 0.04322 -0.08558 0.04338 185 4XY -0.05749 0.05758 0.08123 -0.10473 0.03467 186 4XZ 0.08956 0.21057 0.10428 -0.09124 -0.02040 187 4YZ -0.01675 -0.08568 -0.06947 0.09983 -0.04033 188 23 H 1S -0.00070 -0.00001 0.00000 0.00008 0.02309 189 2S 0.02552 0.00001 0.00002 0.00012 0.04218 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76583 2.80385 2.86682 2.87987 1 1 C 1S 0.03640 0.00322 0.00785 0.00507 0.00694 2 2S 0.29403 0.05988 0.04151 -0.01540 0.13545 3 2PX 0.12046 0.00290 0.03304 0.00522 0.01195 4 2PY -0.19074 -0.00778 -0.00848 0.03252 -0.04022 5 2PZ -0.08423 -0.01760 -0.01750 0.00479 -0.02915 6 3S -3.14431 -0.20736 -1.03567 -0.26900 -0.42657 7 3PX 1.22965 0.08244 0.40703 0.03806 0.19549 8 3PY 0.53563 -0.05204 0.22313 0.14415 -0.04317 9 3PZ -1.31404 -0.02233 -0.38908 -0.03324 -0.09454 10 4XX -0.22859 -0.02245 0.00549 0.01804 -0.04932 11 4YY 0.29282 0.00204 -0.00585 -0.04840 -0.01552 12 4ZZ -0.05832 -0.00934 -0.01541 0.05297 0.00263 13 4XY 0.06461 0.00883 -0.03104 -0.01531 0.02453 14 4XZ 0.34512 0.03737 0.02876 -0.03100 0.06118 15 4YZ 0.20032 -0.00525 -0.01935 0.04914 -0.01945 16 2 C 1S -0.03640 0.00325 -0.00786 -0.00507 0.00694 17 2S -0.29396 0.06000 -0.04151 0.01539 0.13546 18 2PX -0.12048 0.00296 -0.03305 -0.00522 0.01193 19 2PY -0.19069 0.00782 -0.00850 0.03252 0.04016 20 2PZ 0.08426 -0.01765 0.01753 -0.00479 -0.02914 21 3S 3.14413 -0.20886 1.03571 0.26905 -0.42664 22 3PX -1.22956 0.08297 -0.40706 -0.03807 0.19541 23 3PY 0.53595 0.05169 0.22325 0.14413 0.04292 24 3PZ 1.31385 -0.02287 0.38905 0.03321 -0.09447 25 4XX 0.22861 -0.02249 -0.00550 -0.01803 -0.04927 26 4YY -0.29279 0.00210 0.00586 0.04841 -0.01560 27 4ZZ 0.05823 -0.00935 0.01541 -0.05298 0.00267 28 4XY 0.06449 -0.00882 -0.03103 -0.01529 -0.02448 29 4XZ -0.34508 0.03751 -0.02877 0.03101 0.06114 30 4YZ 0.20041 0.00520 -0.01936 0.04911 0.01940 31 3 C 1S 0.07983 -0.00424 0.01699 0.00218 -0.01091 32 2S 0.83724 -0.03470 0.48243 0.16635 -0.07336 33 2PX -0.12907 0.01681 -0.04245 0.00103 0.02464 34 2PY -0.01610 0.00266 0.08058 0.02808 0.00835 35 2PZ -0.01718 -0.01870 0.09847 -0.04603 -0.02224 36 3S -4.27718 0.16223 -1.05813 -0.35891 0.44487 37 3PX -0.17266 0.02315 -0.05187 0.08362 0.04713 38 3PY -1.92012 0.03099 -0.68744 -0.18274 0.15629 39 3PZ -0.39705 -0.11340 0.18545 -0.05303 -0.17452 40 4XX 0.23988 0.02710 -0.18572 0.02004 0.03295 41 4YY -0.16931 0.01135 -0.00204 -0.02498 0.00306 42 4ZZ -0.29035 -0.03075 0.05350 -0.06302 -0.02620 43 4XY -0.19871 0.03020 0.03045 0.01938 0.04589 44 4XZ 0.28926 -0.00068 -0.04611 0.01698 -0.03653 45 4YZ -0.07352 -0.02838 0.12957 -0.04426 -0.04030 46 4 C 1S -0.03528 -0.00445 0.01176 -0.00772 -0.00607 47 2S -0.21509 -0.04669 0.27631 -0.03912 0.02151 48 2PX 0.06091 0.00921 -0.05050 0.01277 -0.01706 49 2PY -0.12115 -0.01048 0.04003 -0.01736 0.00854 50 2PZ -0.20596 -0.00094 -0.06665 -0.02577 -0.00322 51 3S 2.28223 0.12420 -0.19897 0.33565 0.04040 52 3PX 0.34315 -0.03091 0.49668 -0.02474 0.05180 53 3PY -0.21135 -0.01820 0.04635 0.02012 -0.04529 54 3PZ -0.97244 -0.04580 0.40344 -0.15965 0.01735 55 4XX -0.01241 -0.00321 -0.06127 -0.01236 -0.01491 56 4YY -0.35562 -0.00819 0.13329 -0.04042 -0.02518 57 4ZZ 0.36204 0.01980 -0.14072 0.04836 0.00313 58 4XY -0.04697 -0.00770 0.04530 -0.00382 -0.02316 59 4XZ -0.17529 0.00245 0.08616 -0.02021 0.01353 60 4YZ 0.15798 0.01576 -0.03253 0.01511 0.01011 61 5 C 1S 0.03528 -0.00446 -0.01176 0.00773 -0.00607 62 2S 0.21514 -0.04678 -0.27632 0.03914 0.02151 63 2PX -0.06093 0.00923 0.05051 -0.01277 -0.01705 64 2PY -0.12113 0.01052 0.04005 -0.01736 -0.00851 65 2PZ 0.20599 -0.00102 0.06664 0.02579 -0.00323 66 3S -2.28239 0.12516 0.19904 -0.33576 0.04040 67 3PX -0.34327 -0.03077 -0.49668 0.02472 0.05177 68 3PY -0.21115 0.01823 0.04631 0.02011 0.04538 69 3PZ 0.97258 -0.04616 -0.40352 0.15969 0.01727 70 4XX 0.01239 -0.00320 0.06128 0.01236 -0.01490 71 4YY 0.35568 -0.00831 -0.13329 0.04043 -0.02525 72 4ZZ -0.36210 0.01993 0.14072 -0.04837 0.00318 73 4XY -0.04693 0.00770 0.04529 -0.00381 0.02317 74 4XZ 0.17539 0.00240 -0.08619 0.02023 0.01350 75 4YZ 0.15785 -0.01578 -0.03249 0.01511 -0.01011 76 6 C 1S -0.07984 -0.00421 -0.01699 -0.00218 -0.01091 77 2S -0.83727 -0.03431 -0.48246 -0.16635 -0.07336 78 2PX 0.12906 0.01674 0.04248 -0.00103 0.02468 79 2PY -0.01612 -0.00268 0.08057 0.02809 -0.00837 80 2PZ 0.01720 -0.01868 -0.09845 0.04603 -0.02228 81 3S 4.27748 0.16045 1.05797 0.35893 0.44496 82 3PX 0.17243 0.02310 0.05182 -0.08366 0.04721 83 3PY -1.92023 -0.03017 -0.68738 -0.18274 -0.15633 84 3PZ 0.39735 -0.11355 -0.18540 0.05314 -0.17463 85 4XX -0.24000 0.02713 0.18567 -0.02005 0.03297 86 4YY 0.16943 0.01128 0.00212 0.02497 0.00308 87 4ZZ 0.29037 -0.03082 -0.05352 0.06304 -0.02622 88 4XY -0.19869 -0.03012 0.03045 0.01939 -0.04593 89 4XZ -0.28929 -0.00056 0.04617 -0.01701 -0.03653 90 4YZ -0.07348 0.02840 0.12956 -0.04427 0.04037 91 7 H 1S 0.12360 0.02203 -0.01168 0.00242 0.02008 92 2S -0.42533 -0.00032 -0.13490 -0.01610 -0.02758 93 8 H 1S -0.12358 0.02208 0.01168 -0.00243 0.02009 94 2S 0.42530 -0.00050 0.13491 0.01610 -0.02758 95 9 H 1S 0.11614 -0.02568 -0.04147 0.01882 -0.02165 96 2S -0.44604 0.01678 -0.11994 -0.05352 0.03665 97 10 H 1S -0.09114 0.00555 0.11178 -0.02477 0.02014 98 2S -0.08255 -0.05630 0.10176 -0.00542 0.00217 99 11 H 1S 0.09116 0.00551 -0.11178 0.02478 0.02013 100 2S 0.08248 -0.05635 -0.10177 0.00544 0.00217 101 12 H 1S -0.11621 -0.02563 0.04145 -0.01882 -0.02166 102 2S 0.44611 0.01657 0.11994 0.05352 0.03664 103 13 H 1S 0.08219 -0.00728 0.06374 0.00164 -0.02116 104 2S 0.07243 0.01787 0.22395 -0.01489 -0.02802 105 14 H 1S -0.08220 -0.00724 -0.06374 -0.00164 -0.02117 106 2S -0.07243 0.01790 -0.22393 0.01489 -0.02804 107 15 C 1S 0.02044 0.02611 0.10186 -0.01590 0.02804 108 2S 0.15136 -0.09138 0.64215 0.06166 -0.18669 109 2PX 0.04679 0.25695 0.27619 0.09532 0.32206 110 2PY -0.13889 -0.17850 0.23346 -0.28276 -0.08277 111 2PZ -0.05910 -0.16149 -0.03073 -0.07266 -0.22881 112 3S -1.08040 -0.60926 -5.68206 0.43219 -0.97041 113 3PX 0.11860 0.18938 0.75594 0.02151 0.37023 114 3PY 0.02961 -0.16180 2.30549 -0.29618 -0.32758 115 3PZ -0.50536 -0.19700 -1.89549 -0.01270 -0.33083 116 4XX -0.21051 -0.03724 0.18625 -0.23080 -0.22111 117 4YY 0.32743 -0.04518 -0.47800 0.55729 0.21557 118 4ZZ -0.03534 0.09110 0.11918 -0.30842 -0.07957 119 4XY 0.04317 0.25616 0.00779 -0.44737 0.13258 120 4XZ 0.00904 0.18774 0.42148 0.10642 0.37885 121 4YZ -0.05470 -0.18867 0.38974 0.50458 -0.10504 122 16 C 1S -0.02044 0.02613 -0.10186 0.01590 0.02804 123 2S -0.15149 -0.09121 -0.64221 -0.06167 -0.18666 124 2PX -0.04667 0.25696 -0.27619 -0.09534 0.32204 125 2PY -0.13885 0.17851 0.23351 -0.28278 0.08274 126 2PZ 0.05906 -0.16151 0.03066 0.07273 -0.22879 127 3S 1.08028 -0.61001 5.68212 -0.43209 -0.97024 128 3PX -0.11857 0.18951 -0.75592 -0.02152 0.37027 129 3PY 0.02989 0.16167 2.30577 -0.29621 0.32756 130 3PZ 0.50539 -0.19741 1.89502 0.01277 -0.33085 131 4XX 0.21053 -0.03741 -0.18618 0.23082 -0.22116 132 4YY -0.32746 -0.04498 0.47809 -0.55712 0.21567 133 4ZZ 0.03538 0.09109 -0.11933 0.30822 -0.07959 134 4XY 0.04307 -0.25628 0.00767 -0.44729 -0.13247 135 4XZ -0.00901 0.18780 -0.42143 -0.10632 0.37885 136 4YZ -0.05453 0.18880 0.38958 0.50472 0.10499 137 17 C 1S 0.00000 0.02776 0.00001 0.00000 -0.07868 138 2S 0.00005 -0.01883 -0.00004 -0.00001 0.25226 139 2PX 0.00001 -0.05948 -0.00003 0.00000 0.29573 140 2PY -0.39065 0.00021 -0.51810 0.34028 -0.00005 141 2PZ 0.00002 0.07572 0.00008 -0.00003 -0.32692 142 3S -0.00008 -0.75752 -0.00018 0.00006 2.15170 143 3PX 0.00001 -0.00959 -0.00006 -0.00002 0.37835 144 3PY -0.38402 0.00020 -0.28907 0.32209 -0.00003 145 3PZ 0.00000 -0.03171 0.00002 -0.00001 -0.35506 146 4XX 0.00008 0.39433 0.00003 -0.00005 -0.35296 147 4YY -0.00012 -0.74231 0.00000 0.00006 0.56648 148 4ZZ 0.00004 0.40230 -0.00001 -0.00002 -0.24824 149 4XY -0.35242 0.00013 -0.39865 0.12393 -0.00001 150 4XZ -0.00003 -0.14335 0.00005 0.00002 -0.16516 151 4YZ 0.31648 -0.00006 0.32461 -0.27953 -0.00007 152 18 H 1S 0.04889 -0.02777 -0.25017 -0.27600 0.05032 153 2S -0.04037 0.05106 0.71643 0.10422 0.01783 154 19 H 1S -0.00002 -0.09318 0.00000 0.00001 -0.05886 155 2S 0.00005 0.22023 0.00004 -0.00003 -0.15263 156 20 H 1S -0.04889 -0.02767 0.25023 0.27604 0.05035 157 2S 0.04044 0.05105 -0.71654 -0.10425 0.01782 158 21 O 1S -0.02199 -0.04852 -0.03128 0.03038 0.00134 159 2S -0.42703 -0.32936 -0.85414 0.04202 0.00666 160 2PX -0.00656 -0.00127 -0.05073 -0.02990 -0.04386 161 2PY -0.00615 -0.07694 0.04195 0.02983 -0.05009 162 2PZ -0.01053 0.00311 0.01562 0.02246 0.03258 163 3S 1.35580 1.35359 2.86337 -0.44299 -0.01943 164 3PX 0.11325 0.25791 0.65464 0.17986 1.07657 165 3PY -0.45648 -0.17221 -0.96883 0.06285 0.44046 166 3PZ 0.05607 -0.12551 -0.17157 -0.15463 -0.86886 167 4XX -0.07394 0.23297 0.02377 -0.04089 0.31455 168 4YY 0.17085 -0.51144 0.23126 0.15091 -0.30394 169 4ZZ -0.09898 0.06881 -0.25496 0.07240 0.05404 170 4XY 0.11092 0.11499 -0.06516 -0.43293 -0.65009 171 4XZ -0.16079 -0.60824 -0.24000 0.17656 -0.18683 172 4YZ -0.13737 -0.14030 -0.12985 0.28897 0.54294 173 22 O 1S 0.02197 -0.04855 0.03127 -0.03036 0.00134 174 2S 0.42699 -0.32967 0.85402 -0.04202 0.00669 175 2PX 0.00656 -0.00126 0.05074 0.02989 -0.04386 176 2PY -0.00610 0.07695 0.04194 0.02981 0.05009 177 2PZ 0.01054 0.00308 -0.01563 -0.02245 0.03258 178 3S -1.35552 1.35469 -2.86297 0.44283 -0.01956 179 3PX -0.11318 0.25790 -0.65470 -0.17985 1.07654 180 3PY -0.45657 0.17255 -0.96859 0.06291 -0.44068 181 3PZ -0.05606 -0.12541 0.17175 0.15462 -0.86875 182 4XX 0.07408 0.23291 -0.02382 0.04085 0.31458 183 4YY -0.17119 -0.51128 -0.23126 -0.15065 -0.30413 184 4ZZ 0.09910 0.06866 0.25498 -0.07254 0.05419 185 4XY 0.11088 -0.11532 -0.06517 -0.43290 0.65004 186 4XZ 0.16052 -0.60837 0.23993 -0.17635 -0.18691 187 4YZ -0.13728 0.14062 -0.12973 0.28893 -0.54287 188 23 H 1S -0.00002 -0.07784 -0.00001 0.00001 0.00243 189 2S 0.00003 0.16851 0.00000 -0.00003 -0.15174 176 177 178 179 180 V V V V V Eigenvalues -- 2.94455 3.10579 3.13114 4.00618 4.10567 1 1 C 1S -0.00100 0.00433 -0.05714 -0.03378 -0.00884 2 2S 0.02739 0.22683 0.08189 0.31080 0.39500 3 2PX -0.17675 -0.01771 -0.08611 0.02375 0.02796 4 2PY 0.40580 0.01744 -0.07880 -0.03273 0.02160 5 2PZ 0.16364 -0.00504 0.04918 -0.03624 -0.03557 6 3S -0.11104 -1.02708 2.10638 -0.18960 -1.45259 7 3PX -0.68042 0.37052 -0.62002 0.12025 0.55500 8 3PY 1.46896 0.34286 -0.58819 -0.03479 0.60827 9 3PZ 0.45998 -0.21221 0.71500 -0.05095 -0.45544 10 4XX 0.35285 -0.04145 -0.14036 -0.18799 -0.14967 11 4YY -0.64460 -0.00412 0.38797 -0.14224 -0.22090 12 4ZZ 0.26143 -0.05636 -0.35627 -0.15351 -0.09984 13 4XY -0.27749 -0.13565 -0.55055 0.01526 0.01979 14 4XZ -0.38717 0.03623 -0.02796 0.03911 0.07219 15 4YZ 0.31034 0.08239 0.45038 -0.01224 -0.04285 16 2 C 1S 0.00100 -0.00434 0.05713 -0.03378 0.00899 17 2S -0.02734 -0.22682 -0.08188 0.31089 -0.39600 18 2PX 0.17679 0.01771 0.08608 0.02376 -0.02795 19 2PY 0.40577 0.01743 -0.07886 0.03272 0.02158 20 2PZ -0.16369 0.00505 -0.04915 -0.03624 0.03555 21 3S 0.11106 1.02710 -2.10628 -0.18990 1.45239 22 3PX 0.68059 -0.37051 0.61995 0.12040 -0.55500 23 3PY 1.46878 0.34292 -0.58835 0.03473 0.60838 24 3PZ -0.46020 0.21214 -0.71485 -0.05107 0.45538 25 4XX -0.35293 0.04142 0.14025 -0.18803 0.15024 26 4YY 0.64472 0.00415 -0.38774 -0.14227 0.22141 27 4ZZ -0.26147 0.05633 0.35614 -0.15354 0.10041 28 4XY -0.27734 -0.13566 -0.55057 -0.01525 0.01978 29 4XZ 0.38724 -0.03621 0.02807 0.03912 -0.07220 30 4YZ 0.31013 0.08240 0.45047 0.01224 -0.04285 31 3 C 1S -0.00270 0.00735 -0.05161 0.01871 -0.02604 32 2S 0.22319 0.37747 -0.10014 -0.25476 0.58009 33 2PX 0.21131 -0.01227 0.17928 0.02143 -0.05977 34 2PY 0.14412 0.05430 0.05552 -0.00596 0.00030 35 2PZ -0.24010 0.02619 -0.11045 -0.02749 0.03782 36 3S 0.36150 -0.85228 1.91472 0.29274 -1.23122 37 3PX 0.85895 0.08795 0.11745 0.05157 0.08990 38 3PY -0.03544 -0.47479 0.86083 0.18193 -0.81111 39 3PZ -1.12977 -0.03569 0.21890 -0.07157 -0.20524 40 4XX 0.15731 -0.07176 0.09824 0.13841 -0.26035 41 4YY 0.04293 -0.11069 -0.46040 0.10322 -0.20051 42 4ZZ -0.17126 0.02629 0.34370 0.09652 -0.23182 43 4XY 0.39079 0.01008 -0.01694 0.03130 -0.01396 44 4XZ -0.17263 -0.07758 -0.44733 -0.01487 0.08638 45 4YZ -0.46131 -0.01150 -0.00055 -0.04408 -0.00810 46 4 C 1S -0.00107 0.00691 0.03689 0.06645 -0.01611 47 2S 0.06636 0.19563 -0.03009 -0.46042 -0.06856 48 2PX 0.03440 -0.02769 -0.02562 0.01902 0.03801 49 2PY -0.12633 -0.00895 0.05810 -0.02751 -0.01921 50 2PZ -0.12791 -0.05869 0.14381 0.00924 -0.03087 51 3S 0.24491 -0.11499 -1.19727 -0.20577 0.86941 52 3PX 0.09370 0.34137 -0.16180 -0.12588 0.03445 53 3PY -0.72620 -0.15692 -0.02048 0.03484 0.17292 54 3PZ -0.55361 0.09811 0.32349 0.00231 -0.47710 55 4XX 0.01169 -0.01181 0.20101 0.28852 -0.05208 56 4YY -0.36522 -0.06427 0.00085 0.24060 -0.00106 57 4ZZ 0.34539 -0.00603 -0.07843 0.24836 0.04240 58 4XY -0.04032 0.02396 0.06234 -0.00049 0.00708 59 4XZ -0.11557 0.00296 -0.01352 0.02081 -0.06511 60 4YZ 0.10592 -0.03793 -0.31209 -0.00150 0.01849 61 5 C 1S 0.00107 -0.00690 -0.03690 0.06645 0.01624 62 2S -0.06638 -0.19562 0.03010 -0.46047 0.06777 63 2PX -0.03443 0.02769 0.02565 0.01902 -0.03802 64 2PY -0.12630 -0.00894 0.05809 0.02751 -0.01919 65 2PZ 0.12794 0.05869 -0.14384 0.00924 0.03090 66 3S -0.24495 0.11500 1.19735 -0.20570 -0.86982 67 3PX -0.09376 -0.34136 0.16185 -0.12588 -0.03448 68 3PY -0.72613 -0.15691 -0.02054 -0.03487 0.17298 69 3PZ 0.55372 -0.09811 -0.32352 0.00228 0.47701 70 4XX -0.01171 0.01181 -0.20103 0.28855 0.05258 71 4YY 0.36526 0.06426 -0.00095 0.24063 0.00151 72 4ZZ -0.34541 0.00604 0.07852 0.24838 -0.04191 73 4XY -0.04028 0.02397 0.06238 0.00049 0.00708 74 4XZ 0.11562 -0.00297 0.01345 0.02081 0.06513 75 4YZ 0.10579 -0.03794 -0.31210 0.00151 0.01851 76 6 C 1S 0.00270 -0.00734 0.05161 0.01872 0.02616 77 2S -0.22320 -0.37748 0.10012 -0.25476 -0.58086 78 2PX -0.21129 0.01229 -0.17929 0.02143 0.05975 79 2PY 0.14419 0.05429 0.05558 0.00595 0.00032 80 2PZ 0.24010 -0.02618 0.11046 -0.02748 -0.03782 81 3S -0.36149 0.85218 -1.91486 0.29246 1.23089 82 3PX -0.85896 -0.08796 -0.11735 0.05149 -0.09002 83 3PY -0.03518 -0.47475 0.86089 -0.18178 -0.81112 84 3PZ 1.12980 0.03575 -0.21903 -0.07148 0.20539 85 4XX -0.15721 0.07173 -0.09821 0.13842 0.26076 86 4YY -0.04315 0.11073 0.46043 0.10326 0.20101 87 4ZZ 0.17137 -0.02627 -0.34375 0.09653 0.23223 88 4XY 0.39085 0.01011 -0.01681 -0.03129 -0.01395 89 4XZ 0.17249 0.07758 0.44740 -0.01485 -0.08634 90 4YZ -0.46132 -0.01153 -0.00076 0.04408 -0.00807 91 7 H 1S -0.00032 0.07471 0.29567 0.03218 -0.00487 92 2S -0.02804 -0.12662 0.07932 -0.03816 -0.21903 93 8 H 1S 0.00031 -0.07471 -0.29566 0.03219 0.00480 94 2S 0.02803 0.12662 -0.07931 -0.03821 0.21916 95 9 H 1S -0.03108 0.04428 0.20522 -0.01767 0.00161 96 2S -0.00281 -0.14010 0.04758 0.08721 -0.23769 97 10 H 1S -0.01113 0.03979 -0.04591 -0.01859 -0.10074 98 2S 0.00860 0.10165 0.09741 -0.03422 0.14551 99 11 H 1S 0.01114 -0.03979 0.04591 -0.01860 0.10069 100 2S -0.00858 -0.10164 -0.09741 -0.03422 -0.14541 101 12 H 1S 0.03109 -0.04429 -0.20523 -0.01768 -0.00167 102 2S 0.00282 0.14010 -0.04760 0.08717 0.23784 103 13 H 1S 0.00176 0.03760 -0.01601 -0.02329 -0.01835 104 2S 0.00280 0.13847 -0.07832 0.11737 -0.05998 105 14 H 1S -0.00177 -0.03760 0.01602 -0.02329 0.01829 106 2S -0.00281 -0.13848 0.07832 0.11736 0.06014 107 15 C 1S 0.01522 0.05496 -0.02325 -0.01587 -0.08282 108 2S 0.20088 0.14363 -0.05610 0.24722 0.76977 109 2PX 0.01441 0.40494 -0.06204 0.05287 0.15492 110 2PY 0.06655 -0.23586 0.04007 -0.04196 0.10382 111 2PZ 0.03109 -0.19921 0.03818 -0.00436 -0.06217 112 3S -1.13275 -2.85766 1.07850 -0.87281 -2.53993 113 3PX 0.19114 1.00619 -0.26800 0.33955 1.11921 114 3PY 0.48965 0.28820 -0.34413 -0.07262 0.49180 115 3PZ -0.48597 -1.49314 0.47349 -0.33710 -1.34357 116 4XX 0.03889 -0.30774 0.04782 -0.04400 -0.40536 117 4YY -0.12585 0.24493 -0.04008 -0.07700 -0.50449 118 4ZZ 0.00491 0.00963 -0.03496 -0.05320 -0.37498 119 4XY 0.02565 0.44151 -0.06522 -0.08593 -0.01242 120 4XZ 0.03148 0.47073 -0.07900 0.05439 0.12130 121 4YZ -0.01456 -0.33444 0.07164 0.06457 0.03969 122 16 C 1S -0.01522 -0.05497 0.02325 -0.01590 0.08297 123 2S -0.20095 -0.14372 0.05614 0.24742 -0.77082 124 2PX -0.01436 -0.40494 0.06204 0.05289 -0.15496 125 2PY 0.06656 -0.23581 0.04007 0.04195 0.10379 126 2PZ -0.03114 0.19922 -0.03818 -0.00439 0.06216 127 3S 1.13261 2.85782 -1.07851 -0.87300 2.53956 128 3PX -0.19109 -1.00619 0.26801 0.33964 -1.11914 129 3PY 0.48981 0.28843 -0.34425 0.07255 0.49205 130 3PZ 0.48586 1.49313 -0.47346 -0.33719 1.34345 131 4XX -0.03891 0.30779 -0.04784 -0.04412 0.40602 132 4YY 0.12588 -0.24504 0.04009 -0.07714 0.50505 133 4ZZ -0.00492 -0.00957 0.03495 -0.05329 0.37557 134 4XY 0.02560 0.44141 -0.06521 0.08591 -0.01244 135 4XZ -0.03142 -0.47083 0.07901 0.05439 -0.12130 136 4YZ -0.01458 -0.33438 0.07164 -0.06454 0.03966 137 17 C 1S 0.00000 0.00000 0.00000 -0.11844 -0.00004 138 2S 0.00002 0.00000 0.00000 0.95164 0.00017 139 2PX 0.00002 0.00001 0.00000 -0.13759 0.00000 140 2PY -0.14717 0.36030 -0.02410 0.00001 -0.06090 141 2PZ -0.00001 -0.00003 0.00000 0.11876 0.00002 142 3S 0.00012 0.00002 0.00001 -2.06004 0.00016 143 3PX -0.00001 0.00001 0.00001 -0.55644 -0.00001 144 3PY -0.11067 0.80246 -0.11863 0.00007 -0.41048 145 3PZ -0.00003 -0.00008 0.00002 0.60123 0.00000 146 4XX -0.00002 0.00000 0.00000 -0.55723 -0.00013 147 4YY 0.00004 -0.00005 0.00001 -0.37556 -0.00015 148 4ZZ -0.00002 0.00004 -0.00001 -0.55298 -0.00011 149 4XY -0.09556 0.36569 -0.03371 0.00000 0.04189 150 4XZ 0.00000 -0.00004 0.00000 0.05096 -0.00002 151 4YZ 0.09441 -0.34629 0.03869 -0.00001 -0.11123 152 18 H 1S 0.01797 0.14796 -0.05667 0.08760 -0.07019 153 2S 0.14514 0.20835 -0.09811 -0.04073 0.39999 154 19 H 1S 0.00000 0.00000 0.00000 0.22974 0.00002 155 2S 0.00000 0.00001 0.00000 -0.03667 -0.00004 156 20 H 1S -0.01795 -0.14796 0.05667 0.08760 0.07012 157 2S -0.14514 -0.20839 0.09811 -0.04073 -0.39991 158 21 O 1S -0.00778 0.00147 -0.00815 -0.38220 -0.40006 159 2S -0.14686 -0.41009 0.13692 -0.38933 -0.57612 160 2PX 0.00762 0.00742 0.00147 -0.05580 -0.07599 161 2PY 0.00948 -0.02959 0.00261 0.13502 0.17064 162 2PZ -0.00772 -0.00939 0.00617 0.02059 0.00403 163 3S 0.59135 1.45553 -0.41064 4.65318 5.24252 164 3PX 0.06264 1.36962 -0.28374 0.18034 0.81922 165 3PY -0.20471 0.03370 0.06801 -0.95531 -0.82544 166 3PZ 0.02819 -0.98121 0.16717 -0.01598 -0.39220 167 4XX 0.00154 0.50031 -0.12373 -1.23309 -1.20347 168 4YY 0.04082 -0.38746 0.02804 -1.13379 -1.25953 169 4ZZ -0.04665 0.13371 -0.04528 -1.29787 -1.35587 170 4XY 0.04402 -0.42503 0.07252 0.03983 -0.14548 171 4XZ -0.02103 -0.40034 0.06617 -0.08295 -0.23277 172 4YZ -0.07268 0.38070 -0.05811 -0.08580 0.07049 173 22 O 1S 0.00778 -0.00148 0.00815 -0.38224 0.40003 174 2S 0.14683 0.41013 -0.13692 -0.38938 0.57610 175 2PX -0.00763 -0.00740 -0.00147 -0.05581 0.07596 176 2PY 0.00950 -0.02958 0.00261 -0.13503 0.17063 177 2PZ 0.00772 0.00938 -0.00617 0.02061 -0.00403 178 3S -0.59128 -1.45557 0.41063 4.65368 -5.24222 179 3PX -0.06247 -1.36969 0.28375 0.18046 -0.81927 180 3PY -0.20476 0.03390 0.06797 0.95538 -0.82530 181 3PZ -0.02827 0.98117 -0.16717 -0.01619 0.39231 182 4XX -0.00148 -0.50038 0.12374 -1.23319 1.20332 183 4YY -0.04089 0.38759 -0.02806 -1.13390 1.25951 184 4ZZ 0.04669 -0.13378 0.04528 -1.29803 1.35576 185 4XY 0.04410 -0.42495 0.07250 -0.03982 -0.14549 186 4XZ 0.02097 0.40042 -0.06619 -0.08298 0.23285 187 4YZ -0.07273 0.38056 -0.05809 0.08576 0.07053 188 23 H 1S -0.00001 0.00000 0.00000 0.22759 0.00001 189 2S -0.00002 -0.00001 0.00001 0.00601 -0.00005 181 182 183 184 185 V V V V V Eigenvalues -- 4.12768 4.25201 4.26811 4.36204 4.37022 1 1 C 1S -0.19904 0.26105 -0.08422 -0.04541 -0.23408 2 2S 1.36014 -1.42397 0.52362 0.30998 1.44023 3 2PX 0.01081 -0.10547 0.01625 -0.01668 0.05132 4 2PY -0.05854 0.05469 -0.03034 0.00785 0.17045 5 2PZ 0.00893 0.06995 0.00817 0.04119 -0.01014 6 3S 0.35563 -1.13025 0.30647 -0.08051 0.43239 7 3PX 0.04329 0.24739 -0.00190 0.07921 0.22253 8 3PY 0.02106 -0.03263 0.08941 -0.01350 -0.12391 9 3PZ -0.07024 -0.16171 -0.04692 -0.08653 -0.35817 10 4XX -0.78713 1.01491 -0.31830 -0.15066 -0.89779 11 4YY -0.73403 0.88777 -0.30560 -0.16339 -1.13787 12 4ZZ -0.78818 1.02402 -0.33790 -0.17317 -0.89954 13 4XY 0.00317 -0.02560 0.00042 -0.02791 0.02959 14 4XZ 0.01740 -0.02811 0.01095 -0.00839 0.00806 15 4YZ 0.00183 0.03113 0.00872 0.04185 0.00223 16 2 C 1S -0.19902 0.26103 -0.08420 -0.04551 0.23408 17 2S 1.35977 -1.42387 0.52353 0.31059 -1.44025 18 2PX 0.01079 -0.10548 0.01625 -0.01666 -0.05134 19 2PY 0.05857 -0.05468 0.03035 -0.00791 0.17043 20 2PZ 0.00895 0.06995 0.00817 0.04118 0.01015 21 3S 0.35676 -1.13017 0.30637 -0.08041 -0.43264 22 3PX 0.04285 0.24740 -0.00191 0.07934 -0.22248 23 3PY -0.02056 0.03259 -0.08951 0.01350 -0.12380 24 3PZ -0.06988 -0.16169 -0.04691 -0.08672 0.35811 25 4XX -0.78699 1.01485 -0.31824 -0.15103 0.89785 26 4YY -0.73380 0.88768 -0.30553 -0.16390 1.13789 27 4ZZ -0.78807 1.02396 -0.33784 -0.17355 0.89958 28 4XY -0.00314 0.02558 -0.00041 0.02790 0.02965 29 4XZ 0.01734 -0.02812 0.01095 -0.00840 -0.00809 30 4YZ -0.00188 -0.03109 -0.00872 -0.04186 0.00216 31 3 C 1S -0.10992 -0.06741 -0.02805 -0.12708 0.19374 32 2S 0.69625 0.34259 0.06271 0.55840 -0.67666 33 2PX 0.05137 -0.09100 0.03144 0.00727 -0.09422 34 2PY 0.04691 -0.05453 0.00650 -0.02417 0.04396 35 2PZ -0.00555 0.10239 -0.00141 0.01735 0.02711 36 3S 0.23730 0.50280 0.05763 0.68025 -1.49600 37 3PX 0.03902 0.16184 -0.10894 -0.07506 -0.08027 38 3PY 0.00473 0.15494 0.10811 0.10252 -0.70498 39 3PZ -0.03958 -0.19930 0.06644 -0.13897 -0.01780 40 4XX -0.38378 -0.31926 -0.05009 -0.40203 0.61276 41 4YY -0.43507 -0.27918 -0.10359 -0.49488 0.60476 42 4ZZ -0.33224 -0.22078 -0.01386 -0.40642 0.54895 43 4XY 0.03496 -0.07463 -0.01688 -0.03138 -0.05354 44 4XZ -0.07325 0.04748 -0.02937 0.03611 0.13775 45 4YZ 0.00690 0.09563 0.01777 0.00655 0.01177 46 4 C 1S -0.14568 -0.21545 -0.11495 -0.13175 0.11917 47 2S 0.90818 1.08782 0.64842 0.60554 -0.82020 48 2PX 0.00339 -0.01855 0.01039 0.04726 -0.01353 49 2PY 0.02244 0.00013 0.01532 -0.01490 0.03980 50 2PZ -0.01942 0.03379 0.03520 0.03760 -0.02208 51 3S 0.48781 0.94665 0.35416 0.53361 0.07858 52 3PX -0.01729 0.02357 -0.07090 -0.18578 0.21839 53 3PY -0.06764 -0.06730 -0.01887 -0.02671 0.13378 54 3PZ 0.08581 -0.04611 0.02127 -0.07431 -0.30263 55 4XX -0.57872 -0.82281 -0.44242 -0.48441 0.48350 56 4YY -0.50071 -0.70326 -0.39490 -0.42661 0.56247 57 4ZZ -0.56904 -0.80104 -0.46452 -0.45580 0.46922 58 4XY -0.00709 0.00234 0.00012 0.00630 0.01885 59 4XZ -0.00278 -0.01461 0.01210 -0.01367 0.02757 60 4YZ 0.01476 0.01442 0.00125 0.04839 -0.03768 61 5 C 1S -0.14566 -0.21545 -0.11494 -0.13168 -0.11918 62 2S 0.90823 1.08788 0.64832 0.60511 0.82019 63 2PX 0.00335 -0.01855 0.01040 0.04726 0.01357 64 2PY -0.02246 -0.00012 -0.01532 0.01488 0.03982 65 2PZ -0.01940 0.03378 0.03520 0.03759 0.02207 66 3S 0.48716 0.94662 0.35423 0.53365 -0.07867 67 3PX -0.01728 0.02355 -0.07096 -0.18567 -0.21853 68 3PY 0.06777 0.06733 0.01888 0.02664 0.13383 69 3PZ 0.08619 -0.04608 0.02118 -0.07449 0.30261 70 4XX -0.57868 -0.82283 -0.44238 -0.48415 -0.48352 71 4YY -0.50072 -0.70329 -0.39486 -0.42633 -0.56250 72 4ZZ -0.56907 -0.80107 -0.46447 -0.45554 -0.46919 73 4XY 0.00710 -0.00234 -0.00011 -0.00631 0.01885 74 4XZ -0.00273 -0.01461 0.01209 -0.01367 -0.02759 75 4YZ -0.01475 -0.01444 -0.00127 -0.04837 -0.03771 76 6 C 1S -0.10990 -0.06740 -0.02807 -0.12698 -0.19387 77 2S 0.69587 0.34251 0.06284 0.55805 0.67737 78 2PX 0.05142 -0.09101 0.03144 0.00724 0.09421 79 2PY -0.04692 0.05455 -0.00650 0.02414 0.04398 80 2PZ -0.00558 0.10239 -0.00141 0.01736 -0.02712 81 3S 0.23824 0.50279 0.05762 0.67943 1.49679 82 3PX 0.03891 0.16185 -0.10888 -0.07509 0.08015 83 3PY -0.00536 -0.15500 -0.10804 -0.10214 -0.70508 84 3PZ -0.03940 -0.19926 0.06639 -0.13896 0.01788 85 4XX -0.38361 -0.31919 -0.05016 -0.40171 -0.61326 86 4YY -0.43493 -0.27917 -0.10367 -0.49458 -0.60526 87 4ZZ -0.33209 -0.22070 -0.01393 -0.40614 -0.54946 88 4XY -0.03498 0.07465 0.01687 0.03141 -0.05353 89 4XZ -0.07332 0.04745 -0.02937 0.03616 -0.13770 90 4YZ -0.00687 -0.09564 -0.01773 -0.00653 0.01180 91 7 H 1S 0.08717 -0.09951 0.02917 0.04030 0.06158 92 2S -0.18585 0.14616 -0.11995 -0.09048 -0.28249 93 8 H 1S 0.08718 -0.09950 0.02917 0.04033 -0.06156 94 2S -0.18566 0.14616 -0.11995 -0.09062 0.28247 95 9 H 1S 0.06191 0.03229 0.03189 0.04768 -0.07621 96 2S -0.09583 -0.01851 0.01561 -0.11194 -0.06941 97 10 H 1S 0.06192 0.06898 0.03406 0.02829 -0.03716 98 2S -0.18194 -0.21786 -0.14873 -0.26753 0.21403 99 11 H 1S 0.06201 0.06898 0.03404 0.02827 0.03716 100 2S -0.18205 -0.21789 -0.14873 -0.26743 -0.21413 101 12 H 1S 0.06191 0.03229 0.03190 0.04764 0.07624 102 2S -0.09565 -0.01849 0.01557 -0.11200 0.06931 103 13 H 1S 0.05449 0.05958 0.04205 0.05720 0.08181 104 2S -0.17687 -0.22835 -0.07707 -0.01557 -0.14864 105 14 H 1S 0.05451 0.05957 0.04204 0.05724 -0.08179 106 2S -0.17681 -0.22834 -0.07710 -0.01565 0.14870 107 15 C 1S -0.19133 -0.07312 0.14498 0.25584 -0.11788 108 2S 1.23049 0.54314 -0.63302 -1.31001 0.92740 109 2PX 0.05221 0.01533 -0.00531 -0.01098 0.03723 110 2PY -0.06970 -0.06628 -0.00619 0.03771 0.08657 111 2PZ -0.03586 -0.00414 0.04878 0.08644 -0.03190 112 3S 0.46640 -0.12325 -0.41149 -1.23949 0.31573 113 3PX -0.05144 0.27421 -0.01859 -0.02012 -0.32892 114 3PY 0.03797 0.04763 0.18481 -0.09212 0.03825 115 3PZ -0.00287 -0.29374 -0.16538 -0.24566 -0.02359 116 4XX -0.77689 -0.32393 0.50634 0.99748 -0.55935 117 4YY -0.69178 -0.27544 0.44666 0.87317 -0.64036 118 4ZZ -0.76266 -0.32120 0.52657 0.98249 -0.51933 119 4XY 0.01171 0.00356 -0.02670 -0.04986 0.03219 120 4XZ 0.01774 0.06141 0.00866 -0.06509 0.00592 121 4YZ 0.00492 -0.02031 -0.00696 -0.00397 0.00791 122 16 C 1S -0.19124 -0.07309 0.14497 0.25577 0.11802 123 2S 1.22971 0.54299 -0.63299 -1.30944 -0.92804 124 2PX 0.05207 0.01532 -0.00531 -0.01097 -0.03723 125 2PY 0.06980 0.06630 0.00619 -0.03774 0.08655 126 2PZ -0.03582 -0.00414 0.04877 0.08642 0.03192 127 3S 0.46850 -0.12317 -0.41141 -1.23923 -0.31652 128 3PX -0.05239 0.27411 -0.01862 -0.02031 0.32894 129 3PY -0.03756 -0.04765 -0.18477 0.09208 0.03839 130 3PZ -0.00170 -0.29366 -0.16535 -0.24566 0.02346 131 4XX -0.77647 -0.32383 0.50631 0.99712 0.55985 132 4YY -0.69126 -0.27532 0.44664 0.87277 0.64081 133 4ZZ -0.76227 -0.32112 0.52654 0.98217 0.51983 134 4XY -0.01172 -0.00355 0.02671 0.04984 0.03222 135 4XZ 0.01762 0.06139 0.00865 -0.06509 -0.00594 136 4YZ -0.00491 0.02030 0.00698 0.00401 0.00788 137 17 C 1S 0.06727 -0.05219 -0.40605 0.21142 0.00004 138 2S -0.25850 0.36753 2.24918 -1.34909 -0.00029 139 2PX -0.00836 -0.05102 -0.11172 0.04488 0.00000 140 2PY -0.00003 0.00000 0.00001 -0.00001 -0.00149 141 2PZ 0.00500 0.06333 0.10704 -0.04126 -0.00001 142 3S -0.67797 -0.51412 2.05252 -1.32761 -0.00031 143 3PX -0.13165 -0.20275 0.09273 0.02965 0.00002 144 3PY -0.00015 0.00001 0.00000 -0.00006 0.14470 145 3PZ 0.09206 0.13829 -0.02566 -0.04806 0.00001 146 4XX 0.21291 -0.22229 -1.53803 0.88424 0.00018 147 4YY 0.23209 -0.21063 -1.73886 0.98636 0.00022 148 4ZZ 0.22402 -0.24151 -1.56267 0.85023 0.00017 149 4XY 0.00002 0.00000 0.00000 0.00000 -0.00712 150 4XZ 0.03893 0.03602 0.03275 -0.07872 -0.00002 151 4YZ -0.00005 0.00000 0.00001 -0.00002 0.00641 152 18 H 1S 0.09940 0.01258 -0.08134 -0.07092 -0.08959 153 2S -0.18679 -0.17308 0.01673 0.20806 0.13732 154 19 H 1S 0.00028 0.06921 0.08072 -0.02110 0.00000 155 2S 0.12993 0.03799 -0.44936 0.33218 0.00005 156 20 H 1S 0.09947 0.01259 -0.08133 -0.07095 0.08958 157 2S -0.18714 -0.17311 0.01670 0.20813 -0.13717 158 21 O 1S -0.01908 -0.09698 0.06211 -0.11347 0.05522 159 2S -0.04219 -0.20522 -0.03613 -0.09088 0.03455 160 2PX 0.03445 0.00232 -0.04229 -0.04607 0.02268 161 2PY 0.00366 0.02748 -0.05068 0.07971 -0.03100 162 2PZ -0.03321 -0.00122 0.03422 0.01606 -0.02039 163 3S 0.27867 1.47854 -0.67431 1.52500 -0.68470 164 3PX 0.02145 0.14843 -0.04649 0.11362 0.04068 165 3PY -0.10438 -0.36465 -0.07395 -0.10063 0.06045 166 3PZ 0.01833 -0.05703 0.08279 0.00385 0.00985 167 4XX -0.00451 -0.26623 0.16923 -0.44032 0.23236 168 4YY -0.07149 -0.25374 0.41464 -0.46445 0.18857 169 4ZZ -0.03560 -0.31339 0.17546 -0.43521 0.19898 170 4XY -0.04952 -0.01899 0.14328 -0.02005 -0.03239 171 4XZ -0.06892 -0.07564 -0.01356 0.13459 -0.04369 172 4YZ 0.02827 -0.01126 -0.14874 0.02478 0.02478 173 22 O 1S -0.01876 -0.09696 0.06211 -0.11343 -0.05530 174 2S -0.04170 -0.20519 -0.03613 -0.09084 -0.03463 175 2PX 0.03451 0.00232 -0.04229 -0.04604 -0.02271 176 2PY -0.00353 -0.02748 0.05069 -0.07968 -0.03104 177 2PZ -0.03321 -0.00121 0.03421 0.01606 0.02041 178 3S 0.27434 1.47830 -0.67429 1.52443 0.68572 179 3PX 0.02074 0.14839 -0.04649 0.11363 -0.04057 180 3PY 0.10370 0.36459 0.07397 0.10057 0.06051 181 3PZ 0.01866 -0.05705 0.08278 0.00383 -0.00990 182 4XX -0.00354 -0.26618 0.16922 -0.44015 -0.23264 183 4YY -0.07048 -0.25369 0.41468 -0.46431 -0.18885 184 4ZZ -0.03450 -0.31335 0.17542 -0.43504 -0.19927 185 4XY 0.04938 0.01897 -0.14328 0.02009 -0.03238 186 4XZ -0.06873 -0.07562 -0.01354 0.13456 0.04375 187 4YZ -0.02819 0.01126 0.14869 -0.02480 0.02477 188 23 H 1S 0.00423 0.05859 0.08718 -0.02326 0.00000 189 2S 0.07091 -0.04011 -0.42391 0.27721 0.00007 186 187 188 189 V V V V Eigenvalues -- 4.44855 4.48938 4.64964 4.87450 1 1 C 1S 0.04289 0.24216 -0.03732 -0.11021 2 2S -0.21267 -1.19011 0.29984 0.33657 3 2PX -0.09760 -0.08942 0.01813 0.05850 4 2PY 0.08018 -0.11209 0.02020 -0.02658 5 2PZ 0.08310 0.06553 -0.01298 -0.07666 6 3S -0.59606 -2.23777 0.13792 3.99600 7 3PX 0.15493 0.42210 0.08812 -1.25048 8 3PY -0.05353 0.47957 0.09255 -0.81424 9 3PZ -0.11880 -0.33638 -0.07177 1.24696 10 4XX 0.21942 0.88222 -0.17558 -0.40022 11 4YY 0.18399 1.09645 -0.25470 -0.47311 12 4ZZ 0.22501 0.90356 -0.16771 -0.40654 13 4XY -0.10514 -0.05593 0.05223 0.12982 14 4XZ -0.07639 -0.02436 0.04121 0.07579 15 4YZ 0.07638 0.05260 0.00128 -0.11044 16 2 C 1S 0.04276 -0.24220 0.03733 0.11020 17 2S -0.21196 1.19027 -0.29985 -0.33653 18 2PX -0.09757 0.08945 -0.01814 -0.05849 19 2PY -0.08023 -0.11209 0.02019 -0.02656 20 2PZ 0.08308 -0.06554 0.01299 0.07664 21 3S -0.59519 2.23803 -0.13806 -3.99584 22 3PX 0.15485 -0.42215 -0.08809 1.25041 23 3PY 0.05371 0.47966 0.09262 -0.81455 24 3PZ -0.11877 0.33635 0.07176 -1.24672 25 4XX 0.21896 -0.88239 0.17561 0.40018 26 4YY 0.18331 -1.09656 0.25470 0.47300 27 4ZZ 0.22452 -0.90373 0.16774 0.40652 28 4XY 0.10509 -0.05598 0.05224 0.12982 29 4XZ -0.07641 0.02440 -0.04123 -0.07582 30 4YZ -0.07635 0.05265 0.00126 -0.11044 31 3 C 1S -0.31025 0.01771 -0.06331 -0.39733 32 2S 1.68141 -0.20910 0.63560 0.86940 33 2PX -0.01698 0.06179 -0.02301 0.03923 34 2PY -0.09742 0.04326 -0.02358 -0.23824 35 2PZ 0.00165 -0.06095 0.02872 0.00258 36 3S 2.08482 -0.18148 0.58251 5.57638 37 3PX -0.10544 -0.23117 0.07569 -0.02209 38 3PY 0.20660 -0.16626 0.01716 2.17166 39 3PZ 0.09625 0.15237 0.18160 0.16661 40 4XX -1.20519 0.20763 -0.35231 -1.24848 41 4YY -1.18932 0.11241 -0.29734 -1.23892 42 4ZZ -1.30376 0.06102 -0.44331 -1.26355 43 4XY -0.03524 0.04979 0.04074 -0.05448 44 4XZ 0.10804 -0.04980 0.03866 0.08153 45 4YZ -0.01146 -0.09009 -0.02061 0.02980 46 4 C 1S 0.16792 0.21051 0.29789 0.02104 47 2S -0.86731 -1.00749 -1.24076 -0.07128 48 2PX 0.01013 0.02446 -0.02140 0.03683 49 2PY -0.02354 0.03248 0.02924 -0.01345 50 2PZ -0.07696 -0.03357 -0.10518 0.09485 51 3S -1.27539 -1.69250 -2.92546 -2.19408 52 3PX -0.00805 -0.11117 0.25111 -0.69968 53 3PY 0.12526 -0.16545 -0.45995 -0.12976 54 3PZ 0.23315 0.09182 0.38965 0.65261 55 4XX 0.64178 0.75609 1.00220 0.04235 56 4YY 0.57627 0.86662 1.18725 0.08417 57 4ZZ 0.75166 0.74102 1.07430 0.10630 58 4XY -0.02897 -0.02892 -0.00097 -0.03450 59 4XZ -0.05155 0.00088 -0.01516 -0.05014 60 4YZ 0.09805 0.01052 0.07548 0.09366 61 5 C 1S 0.16794 -0.21055 -0.29787 -0.02105 62 2S -0.86744 1.00770 1.24068 0.07129 63 2PX 0.01013 -0.02445 0.02140 -0.03684 64 2PY 0.02352 0.03248 0.02925 -0.01345 65 2PZ -0.07698 0.03358 0.10516 -0.09484 66 3S -1.27529 1.69289 2.92534 2.19410 67 3PX -0.00798 0.11114 -0.25111 0.69979 68 3PY -0.12520 -0.16542 -0.46001 -0.12995 69 3PZ 0.23311 -0.09186 -0.38956 -0.65258 70 4XX 0.64186 -0.75626 -1.00214 -0.04237 71 4YY 0.57633 -0.86676 -1.18717 -0.08416 72 4ZZ 0.75175 -0.74121 -1.07424 -0.10634 73 4XY 0.02895 -0.02894 -0.00098 -0.03451 74 4XZ -0.05157 -0.00085 0.01516 0.05015 75 4YZ -0.09801 0.01057 0.07548 0.09367 76 6 C 1S -0.31019 -0.01762 0.06326 0.39733 77 2S 1.68133 0.20860 -0.63531 -0.86952 78 2PX -0.01701 -0.06179 0.02302 -0.03928 79 2PY 0.09743 0.04324 -0.02358 -0.23825 80 2PZ 0.00166 0.06094 -0.02870 -0.00257 81 3S 2.08443 0.18086 -0.58220 -5.57633 82 3PX -0.10538 0.23117 -0.07565 0.02222 83 3PY -0.20650 -0.16624 0.01716 2.17175 84 3PZ 0.09627 -0.15242 -0.18163 -0.16692 85 4XX -1.20508 -0.20725 0.35209 1.24857 86 4YY -1.18918 -0.11210 0.29712 1.23894 87 4ZZ -1.30364 -0.06063 0.44309 1.26360 88 4XY 0.03527 0.04979 0.04074 -0.05450 89 4XZ 0.10809 0.04975 -0.03867 -0.08150 90 4YZ 0.01140 -0.09008 -0.02058 0.02981 91 7 H 1S 0.00536 -0.07286 0.00562 0.04269 92 2S 0.02416 0.06607 -0.11391 0.30472 93 8 H 1S 0.00540 0.07288 -0.00561 -0.04268 94 2S 0.02408 -0.06609 0.11393 -0.30471 95 9 H 1S 0.05468 -0.03350 0.00482 0.08320 96 2S -0.30000 -0.04594 -0.07295 0.13424 97 10 H 1S -0.01869 -0.00394 0.06358 0.04795 98 2S 0.21762 0.17491 0.41158 -0.18180 99 11 H 1S -0.01869 0.00394 -0.06358 -0.04795 100 2S 0.21766 -0.17500 -0.41155 0.18187 101 12 H 1S 0.05468 0.03348 -0.00482 -0.08321 102 2S -0.29997 0.04604 0.07287 -0.13430 103 13 H 1S -0.01388 -0.00441 0.00311 -0.14580 104 2S 0.13793 -0.27348 -0.14870 -0.16921 105 14 H 1S -0.01386 0.00441 -0.00311 0.14580 106 2S 0.13796 0.27346 0.14871 0.16920 107 15 C 1S 0.00628 -0.17834 0.24162 -0.21134 108 2S 0.16547 0.98143 -0.91679 0.15183 109 2PX 0.00816 0.01937 0.00522 -0.08696 110 2PY 0.00338 0.09665 -0.10306 0.04913 111 2PZ -0.01513 -0.02680 0.11075 -0.04973 112 3S -0.34562 1.01632 -3.28344 5.19149 113 3PX -0.09551 0.41281 0.36039 -0.33749 114 3PY -0.12768 -0.07963 1.05928 -1.23542 115 3PZ -0.04673 -0.34439 -0.93880 1.67704 116 4XX -0.07587 -0.72292 0.85736 -0.48343 117 4YY -0.01754 -0.85065 0.97519 -0.67520 118 4ZZ -0.02175 -0.68689 0.83966 -0.56724 119 4XY -0.01694 0.02067 0.00858 -0.00886 120 4XZ -0.01703 0.07022 0.00944 -0.01514 121 4YZ -0.00894 -0.04285 0.04806 -0.04244 122 16 C 1S 0.00635 0.17838 -0.24164 0.21137 123 2S 0.16519 -0.98164 0.91688 -0.15181 124 2PX 0.00812 -0.01937 -0.00523 0.08694 125 2PY -0.00335 0.09665 -0.10307 0.04915 126 2PZ -0.01511 0.02678 -0.11073 0.04972 127 3S -0.34613 -1.01646 3.28357 -5.19175 128 3PX -0.09577 -0.41277 -0.36041 0.33746 129 3PY 0.12755 -0.07957 1.05938 -1.23576 130 3PZ -0.04668 0.34442 0.93859 -1.67689 131 4XX -0.07563 0.72308 -0.85743 0.48345 132 4YY -0.01725 0.85076 -0.97524 0.67524 133 4ZZ -0.02152 0.68704 -0.83974 0.56734 134 4XY 0.01695 0.02065 0.00858 -0.00885 135 4XZ -0.01707 -0.07023 -0.00945 0.01512 136 4YZ 0.00892 -0.04289 0.04809 -0.04245 137 17 C 1S -0.08856 0.00001 -0.00001 -0.00001 138 2S 0.39730 -0.00004 0.00006 0.00001 139 2PX -0.04049 0.00000 0.00000 -0.00001 140 2PY 0.00000 0.01239 -0.02392 0.07388 141 2PZ -0.00768 0.00000 0.00000 -0.00001 142 3S 0.79228 -0.00009 0.00015 0.00005 143 3PX 0.21492 -0.00001 0.00003 0.00005 144 3PY 0.00000 0.15131 -0.07410 0.10253 145 3PZ 0.06638 -0.00002 -0.00002 0.00002 146 4XX -0.33181 0.00003 -0.00005 -0.00001 147 4YY -0.33317 0.00003 -0.00006 -0.00001 148 4ZZ -0.31745 0.00003 -0.00005 -0.00002 149 4XY 0.00000 0.01473 0.01885 0.00688 150 4XZ -0.00223 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00054 -0.02225 0.04354 152 18 H 1S 0.03107 0.03386 0.07909 0.01538 153 2S 0.07588 0.31718 0.14404 -0.19365 154 19 H 1S -0.02597 0.00000 0.00000 0.00000 155 2S -0.23867 0.00003 -0.00002 -0.00004 156 20 H 1S 0.03106 -0.03386 -0.07909 -0.01541 157 2S 0.07580 -0.31715 -0.14410 0.19369 158 21 O 1S 0.02236 0.02128 -0.07048 0.15852 159 2S 0.01389 -0.04390 -0.12992 0.41030 160 2PX -0.00746 0.03174 -0.02760 0.06401 161 2PY -0.01803 -0.02825 0.03199 -0.06991 162 2PZ 0.01783 -0.00969 0.01486 -0.00948 163 3S -0.30003 -0.07592 1.41404 -3.01401 164 3PX 0.05704 0.15160 0.21140 -0.68370 165 3PY 0.08059 -0.00417 -0.18138 0.45741 166 3PZ -0.09213 -0.14392 -0.03799 0.20511 167 4XX 0.09184 0.15347 -0.24684 0.44254 168 4YY 0.09714 0.07901 -0.24807 0.51718 169 4ZZ 0.06797 0.10310 -0.25748 0.55317 170 4XY 0.02037 -0.06397 0.02901 0.03262 171 4XZ -0.02573 -0.09105 0.09141 0.00222 172 4YZ -0.01582 0.05792 -0.02231 0.00447 173 22 O 1S 0.02238 -0.02129 0.07049 -0.15851 174 2S 0.01395 0.04388 0.12994 -0.41029 175 2PX -0.00745 -0.03174 0.02760 -0.06401 176 2PY 0.01804 -0.02826 0.03199 -0.06990 177 2PZ 0.01783 0.00970 -0.01487 0.00949 178 3S -0.30038 0.07616 -1.41428 3.01392 179 3PX 0.05694 -0.15161 -0.21143 0.68372 180 3PY -0.08066 -0.00410 -0.18138 0.45736 181 3PZ -0.09204 0.14393 0.03801 -0.20517 182 4XX 0.09189 -0.15355 0.24689 -0.44252 183 4YY 0.09723 -0.07905 0.24813 -0.51715 184 4ZZ 0.06805 -0.10317 0.25754 -0.55315 185 4XY -0.02040 -0.06396 0.02899 0.03262 186 4XZ -0.02568 0.09107 -0.09141 -0.00222 187 4YZ 0.01584 0.05792 -0.02232 0.00448 188 23 H 1S 0.02024 0.00000 0.00000 0.00000 189 2S -0.02663 0.00001 -0.00001 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.06213 0.32496 3 2PX -0.00133 -0.00226 0.36896 4 2PY -0.00053 -0.00162 0.00011 0.41335 5 2PZ -0.00083 0.00777 -0.03332 0.00266 0.39023 6 3S -0.16067 0.24765 0.01951 -0.01122 -0.02946 7 3PX -0.00664 0.02275 0.18141 0.01273 0.07522 8 3PY -0.00378 0.01621 0.01322 0.13842 0.02578 9 3PZ 0.00494 -0.01459 0.05969 0.00573 0.16792 10 4XX -0.01431 -0.00947 -0.00801 0.00593 -0.00344 11 4YY -0.01700 -0.00308 0.00427 -0.01307 -0.00039 12 4ZZ -0.01612 -0.00535 0.00689 0.01026 -0.00257 13 4XY -0.00088 0.00123 0.00498 -0.00025 -0.01075 14 4XZ 0.00455 -0.00944 -0.00068 -0.00920 0.00219 15 4YZ 0.00203 -0.00342 -0.00949 -0.00195 0.01031 16 2 C 1S 0.01672 -0.03254 -0.00479 0.07797 -0.00360 17 2S -0.03254 0.05577 0.01027 -0.16058 0.00093 18 2PX -0.00479 0.01029 0.11575 -0.00851 0.08835 19 2PY -0.07797 0.16058 0.00848 -0.31236 0.00042 20 2PZ -0.00359 0.00090 0.08835 -0.00037 0.08703 21 3S -0.00468 0.03451 0.00798 -0.12660 0.05754 22 3PX -0.00094 -0.00532 0.08532 -0.01487 0.03725 23 3PY -0.01400 0.04349 0.01551 -0.09114 0.01192 24 3PZ -0.00371 0.00939 0.04786 0.01856 0.07391 25 4XX 0.00249 -0.00552 -0.00010 0.00873 -0.00017 26 4YY -0.00695 0.01218 -0.00108 -0.00580 0.00050 27 4ZZ 0.00269 -0.00612 -0.00091 0.00925 -0.00155 28 4XY -0.00016 -0.00021 0.01297 0.00146 0.00018 29 4XZ -0.00058 0.00150 0.00061 -0.00312 -0.00043 30 4YZ 0.00018 0.00010 -0.00005 0.00022 0.01358 31 3 C 1S -0.00340 0.00831 -0.00083 -0.01224 0.00587 32 2S 0.00823 -0.01879 0.00174 0.03290 -0.01501 33 2PX 0.00832 -0.02655 -0.00638 0.03169 -0.02711 34 2PY 0.01167 -0.02675 0.00246 0.03373 -0.00710 35 2PZ -0.00446 0.01369 -0.02038 -0.01505 -0.00551 36 3S 0.00597 -0.02038 0.03769 0.02416 -0.04545 37 3PX 0.00436 -0.01394 -0.00491 0.01849 -0.03621 38 3PY 0.00283 -0.01068 0.00152 -0.00564 -0.01117 39 3PZ -0.00411 0.00852 -0.03958 -0.02545 -0.01414 40 4XX 0.00055 -0.00122 0.00654 0.00245 0.00490 41 4YY -0.00184 0.00439 -0.00163 -0.00978 0.00043 42 4ZZ 0.00071 -0.00116 -0.00388 0.00241 -0.00350 43 4XY -0.00099 0.00185 0.00106 -0.00569 0.00147 44 4XZ -0.00063 0.00122 0.00247 -0.00138 0.00179 45 4YZ 0.00075 -0.00145 0.00231 0.00452 0.00111 46 4 C 1S -0.00267 0.00503 -0.00128 -0.00375 0.00577 47 2S 0.00479 -0.00883 -0.00214 0.00681 -0.01508 48 2PX 0.00207 -0.00443 -0.00674 0.00762 -0.00880 49 2PY 0.00390 -0.00856 0.02849 -0.01161 -0.00380 50 2PZ -0.00787 0.01255 0.01133 -0.02367 0.02038 51 3S 0.01324 -0.02297 0.02356 0.03017 -0.00946 52 3PX 0.00105 -0.00171 -0.00051 0.00182 -0.00166 53 3PY 0.00348 -0.00737 0.02761 -0.00891 0.00192 54 3PZ -0.00485 0.00736 0.00614 -0.02432 0.00453 55 4XX -0.00029 0.00034 0.00037 0.00022 0.00077 56 4YY -0.00010 0.00024 -0.00061 -0.00192 -0.00177 57 4ZZ 0.00024 -0.00041 -0.00010 0.00197 0.00059 58 4XY 0.00007 -0.00035 0.00023 -0.00100 -0.00059 59 4XZ -0.00019 0.00044 0.00102 -0.00088 0.00064 60 4YZ -0.00020 0.00081 -0.00129 0.00015 0.00008 61 5 C 1S -0.00301 0.00562 -0.00514 0.00155 0.01145 62 2S 0.00650 -0.01506 0.01443 -0.00592 -0.02805 63 2PX 0.00839 -0.02186 -0.00070 -0.01088 -0.03289 64 2PY 0.00131 -0.00318 0.00228 0.00421 -0.00689 65 2PZ -0.01208 0.03132 -0.04903 0.00703 0.02308 66 3S 0.00759 -0.01648 -0.00176 0.01090 -0.07811 67 3PX 0.00454 -0.00903 -0.00130 -0.00744 -0.01496 68 3PY 0.00411 -0.00872 0.00734 0.00450 -0.02096 69 3PZ -0.00802 0.01863 -0.04076 -0.00837 0.02260 70 4XX -0.00114 0.00235 0.00086 0.00219 0.00525 71 4YY 0.00068 -0.00152 0.00310 -0.00171 -0.00200 72 4ZZ -0.00030 0.00017 -0.00630 0.00096 -0.00132 73 4XY 0.00024 -0.00073 0.00134 0.00013 0.00012 74 4XZ 0.00130 -0.00293 -0.00157 -0.00304 -0.00928 75 4YZ -0.00054 0.00141 -0.00384 0.00173 0.00056 76 6 C 1S 0.01788 -0.03602 0.05991 -0.03621 -0.04301 77 2S -0.03384 0.06176 -0.12165 0.07536 0.08348 78 2PX -0.05514 0.11748 0.00711 0.13526 0.24256 79 2PY 0.03906 -0.07546 0.13786 -0.05075 -0.06404 80 2PZ 0.04364 -0.08981 0.21172 -0.08013 -0.01517 81 3S -0.00917 0.03347 -0.13110 0.05001 0.09079 82 3PX -0.01230 0.03508 0.04975 0.06232 0.12906 83 3PY 0.00984 -0.02573 0.05357 -0.00540 -0.02376 84 3PZ 0.00436 -0.01208 0.09569 -0.03267 0.02875 85 4XX -0.00196 0.00317 0.01090 0.00515 0.00700 86 4YY 0.00153 -0.00338 0.00154 -0.01234 -0.00144 87 4ZZ 0.00017 -0.00118 -0.00180 0.00099 -0.01328 88 4XY 0.00334 -0.00665 0.00345 0.00259 -0.00806 89 4XZ 0.00415 -0.00766 0.00321 -0.00661 -0.00046 90 4YZ -0.00299 0.00599 -0.00806 -0.00166 0.00179 91 7 H 1S -0.06016 0.11224 0.13264 0.13074 -0.18750 92 2S -0.01303 0.02496 0.12150 0.11783 -0.18088 93 8 H 1S 0.01228 -0.02562 -0.01875 0.04294 0.01318 94 2S 0.01464 -0.02568 -0.03388 0.08633 0.03936 95 9 H 1S -0.00849 0.01865 -0.00146 -0.03521 0.00130 96 2S -0.01195 0.02528 -0.01056 -0.06878 0.00305 97 10 H 1S -0.00059 0.00017 -0.00193 -0.00229 -0.00060 98 2S -0.00092 -0.00024 -0.00532 -0.00698 -0.00760 99 11 H 1S -0.00759 0.01927 -0.00234 0.01533 0.03244 100 2S -0.01116 0.02904 0.00205 0.02105 0.07096 101 12 H 1S 0.01211 -0.02454 0.02455 -0.03576 -0.01201 102 2S 0.01361 -0.02471 0.04780 -0.07142 -0.01045 103 13 H 1S 0.00158 -0.00347 -0.02933 -0.00309 -0.02866 104 2S 0.00142 -0.00405 -0.02929 0.00013 -0.02535 105 14 H 1S -0.00137 0.00184 0.00285 0.00018 0.00657 106 2S -0.00228 0.00336 0.01502 0.00379 0.01956 107 15 C 1S -0.00178 0.00269 -0.00919 -0.00007 -0.00379 108 2S 0.00265 -0.00452 0.02100 -0.00007 0.01059 109 2PX 0.00503 -0.01913 0.03137 0.00231 0.00561 110 2PY 0.00170 -0.00504 0.01828 0.00155 0.01159 111 2PZ 0.00224 -0.00609 0.00581 0.00213 -0.00874 112 3S 0.00362 -0.01131 0.05396 -0.00009 0.02764 113 3PX 0.00660 -0.01009 0.00585 0.00333 -0.00107 114 3PY 0.00256 -0.00680 0.01975 -0.00114 0.01112 115 3PZ 0.00154 -0.01149 0.02471 0.00222 -0.00968 116 4XX -0.00079 0.00083 -0.00598 -0.00039 -0.00412 117 4YY -0.00013 -0.00023 0.00212 -0.00021 0.00109 118 4ZZ -0.00029 0.00012 0.00135 -0.00021 0.00082 119 4XY 0.00016 -0.00026 -0.00434 -0.00101 -0.00386 120 4XZ 0.00048 -0.00093 -0.00196 -0.00047 -0.00187 121 4YZ -0.00029 0.00044 -0.00517 -0.00091 -0.00430 122 16 C 1S -0.00069 0.00137 -0.01090 -0.00262 -0.00738 123 2S 0.00058 -0.00173 0.02273 0.00401 0.01701 124 2PX 0.00297 -0.00820 0.07781 0.01577 0.05629 125 2PY 0.00009 0.00136 -0.01163 -0.00430 -0.01176 126 2PZ 0.00128 -0.00391 0.05906 0.01022 0.04327 127 3S 0.00390 -0.00677 0.05258 0.01291 0.03694 128 3PX 0.00129 -0.00638 0.05986 0.01205 0.04003 129 3PY 0.00151 -0.00183 -0.02887 -0.00198 -0.02421 130 3PZ 0.00188 -0.00093 0.04678 0.01428 0.04462 131 4XX -0.00022 0.00029 -0.00077 -0.00019 0.00000 132 4YY -0.00006 0.00020 0.00040 -0.00036 0.00041 133 4ZZ -0.00029 0.00039 -0.00168 -0.00028 -0.00081 134 4XY 0.00007 -0.00073 0.00112 0.00003 -0.00003 135 4XZ 0.00015 -0.00017 0.00113 0.00034 0.00071 136 4YZ 0.00021 -0.00063 0.00166 0.00047 0.00061 137 17 C 1S -0.00034 0.00050 -0.00186 0.00057 -0.00048 138 2S 0.00067 -0.00179 0.00525 -0.00021 0.00168 139 2PX 0.00089 -0.00226 0.00498 -0.00063 0.00144 140 2PY 0.00109 -0.00156 0.00103 -0.00156 -0.00201 141 2PZ 0.00031 0.00003 -0.00697 -0.00135 -0.00801 142 3S 0.00165 -0.00332 0.01103 -0.00436 0.00235 143 3PX -0.00030 0.00055 0.00236 -0.00139 0.00356 144 3PY 0.00028 -0.00057 0.00141 -0.00024 0.00166 145 3PZ -0.00027 0.00123 -0.01150 -0.00190 -0.00958 146 4XX -0.00023 0.00067 -0.00161 0.00012 -0.00048 147 4YY 0.00009 -0.00031 0.00023 -0.00001 0.00004 148 4ZZ 0.00007 -0.00029 0.00126 0.00012 0.00031 149 4XY -0.00002 0.00031 0.00120 0.00028 0.00135 150 4XZ 0.00002 -0.00015 0.00061 0.00025 0.00047 151 4YZ -0.00011 0.00011 0.00132 0.00029 0.00148 152 18 H 1S 0.00040 -0.00107 -0.00591 0.00079 -0.00432 153 2S 0.00059 -0.00059 -0.02537 0.00061 -0.01694 154 19 H 1S 0.00063 -0.00138 0.00487 0.00007 0.00085 155 2S 0.00066 -0.00226 0.01323 0.00430 0.00872 156 20 H 1S 0.00083 -0.00296 0.02683 0.00212 0.02058 157 2S 0.00005 -0.00132 0.01967 0.00411 0.00494 158 21 O 1S 0.00025 -0.00140 0.00322 -0.00047 0.00086 159 2S -0.00129 0.00318 -0.00263 0.00153 0.00027 160 2PX -0.00317 0.01246 -0.00852 0.00184 0.00689 161 2PY -0.00082 -0.00223 0.00005 0.00069 0.00066 162 2PZ -0.00062 0.00105 -0.00172 -0.00194 0.00447 163 3S 0.00114 0.00790 -0.03872 0.00182 -0.01427 164 3PX -0.00189 0.01050 -0.01370 0.00021 0.00372 165 3PY -0.00093 -0.00179 0.00430 0.00012 0.00181 166 3PZ -0.00173 0.00208 0.00206 -0.00177 0.00527 167 4XX -0.00008 -0.00055 0.00230 0.00019 0.00099 168 4YY -0.00033 -0.00005 0.00142 0.00003 0.00070 169 4ZZ -0.00035 0.00000 0.00131 0.00040 0.00115 170 4XY 0.00003 -0.00064 0.00059 -0.00017 -0.00032 171 4XZ -0.00017 -0.00006 0.00018 -0.00001 -0.00009 172 4YZ 0.00007 0.00021 -0.00132 -0.00016 -0.00089 173 22 O 1S 0.00003 0.00038 0.00239 0.00041 0.00198 174 2S 0.00010 -0.00105 -0.00426 -0.00032 -0.00298 175 2PX -0.00146 0.00392 -0.04302 -0.00710 -0.03014 176 2PY -0.00082 -0.00067 0.00102 -0.00082 0.00199 177 2PZ -0.00083 0.00296 -0.03259 -0.00412 -0.02205 178 3S -0.00062 -0.00217 -0.01711 -0.00387 -0.01807 179 3PX -0.00134 0.00261 -0.03878 -0.00824 -0.03032 180 3PY -0.00076 -0.00013 0.00031 -0.00031 0.00156 181 3PZ -0.00103 0.00346 -0.03012 -0.00421 -0.01983 182 4XX 0.00009 -0.00010 0.00275 0.00069 0.00236 183 4YY 0.00004 0.00005 0.00045 0.00012 0.00073 184 4ZZ 0.00015 -0.00011 -0.00128 0.00009 -0.00096 185 4XY -0.00003 0.00009 -0.00141 -0.00026 -0.00123 186 4XZ -0.00002 0.00004 0.00042 0.00002 0.00035 187 4YZ 0.00002 -0.00009 -0.00003 0.00013 -0.00002 188 23 H 1S -0.00094 0.00273 -0.00763 -0.00023 -0.00253 189 2S -0.00199 0.00547 -0.01684 -0.00112 -0.00555 6 7 8 9 10 6 3S 0.25010 7 3PX 0.00529 0.11999 8 3PY -0.00772 0.02131 0.06237 9 3PZ -0.01272 0.06577 0.01395 0.09329 10 4XX -0.00562 -0.00526 -0.00006 -0.00248 0.00092 11 4YY -0.00311 0.00157 -0.00297 0.00079 -0.00023 12 4ZZ -0.00246 0.00264 0.00301 0.00046 0.00022 13 4XY 0.00261 -0.00016 0.00037 -0.00330 -0.00019 14 4XZ -0.00814 -0.00040 -0.00261 0.00111 0.00007 15 4YZ -0.00706 -0.00159 0.00072 0.00212 -0.00003 16 2 C 1S -0.00467 -0.00094 0.01400 -0.00371 0.00249 17 2S 0.03450 -0.00532 -0.04348 0.00940 -0.00552 18 2PX 0.00799 0.08532 -0.01552 0.04785 -0.00010 19 2PY 0.12660 0.01486 -0.09114 -0.01854 -0.00873 20 2PZ 0.05752 0.03725 -0.01190 0.07392 -0.00017 21 3S -0.01750 0.01592 -0.01404 0.02529 -0.00630 22 3PX 0.01591 0.04729 -0.01987 0.03344 0.00086 23 3PY 0.01404 0.01987 -0.01363 -0.00058 -0.00383 24 3PZ 0.02529 0.03343 0.00058 0.04481 0.00015 25 4XX -0.00630 0.00086 0.00383 0.00015 0.00022 26 4YY 0.01205 0.00009 -0.00269 -0.00090 -0.00029 27 4ZZ -0.00574 -0.00114 0.00259 -0.00106 0.00036 28 4XY 0.00225 0.00623 0.00083 0.00341 -0.00031 29 4XZ 0.00359 0.00029 -0.00186 -0.00022 0.00000 30 4YZ -0.00428 0.00435 0.00192 0.00545 -0.00020 31 3 C 1S -0.00303 0.00672 -0.00510 -0.00511 0.00018 32 2S -0.01977 -0.00622 0.01885 -0.00130 -0.00040 33 2PX 0.05034 -0.04989 -0.02123 0.00966 0.00314 34 2PY -0.09133 0.00085 0.05079 0.00106 -0.00096 35 2PZ -0.01050 -0.00961 -0.00766 -0.02947 0.00187 36 3S -0.00894 0.00720 0.01228 -0.00387 0.00001 37 3PX 0.03723 -0.03354 -0.01960 -0.00655 0.00305 38 3PY -0.02368 -0.00135 0.00591 -0.00062 0.00037 39 3PZ 0.01302 -0.03089 -0.01855 -0.02248 0.00162 40 4XX -0.00039 0.00409 0.00039 0.00388 0.00008 41 4YY 0.00672 -0.00057 -0.00498 -0.00061 -0.00015 42 4ZZ -0.00419 -0.00209 0.00246 -0.00267 0.00001 43 4XY 0.00341 -0.00024 -0.00201 0.00151 -0.00021 44 4XZ 0.00159 0.00231 -0.00038 0.00107 -0.00001 45 4YZ -0.00237 0.00190 0.00139 0.00022 0.00008 46 4 C 1S 0.01091 -0.00010 -0.00349 0.00343 0.00000 47 2S -0.02105 -0.00217 0.00597 -0.00990 0.00002 48 2PX -0.01309 -0.00581 0.01725 -0.00097 -0.00032 49 2PY -0.01905 0.01994 -0.00708 0.00332 -0.00082 50 2PZ 0.07872 -0.00221 -0.02449 0.03398 -0.00066 51 3S -0.06110 0.01893 0.02945 -0.00436 -0.00151 52 3PX -0.00819 -0.00075 0.00912 0.00003 -0.00052 53 3PY -0.01690 0.01748 -0.00055 0.00540 -0.00108 54 3PZ 0.04098 -0.00211 -0.01698 0.01557 -0.00033 55 4XX 0.00343 -0.00067 -0.00109 0.00115 0.00006 56 4YY 0.00111 -0.00062 -0.00183 -0.00139 0.00004 57 4ZZ -0.00283 0.00075 0.00254 0.00033 -0.00006 58 4XY -0.00078 0.00013 -0.00123 -0.00081 -0.00002 59 4XZ 0.00000 0.00164 0.00060 0.00082 -0.00009 60 4YZ -0.00127 0.00001 0.00086 -0.00131 -0.00003 61 5 C 1S 0.00523 -0.00086 0.00403 0.00806 -0.00046 62 2S -0.00899 -0.00033 -0.00849 -0.01522 0.00036 63 2PX -0.02770 -0.00836 -0.02936 -0.02849 0.00027 64 2PY 0.00917 -0.00778 0.00647 -0.00236 0.00009 65 2PZ 0.00220 -0.01027 0.03196 -0.00729 -0.00133 66 3S 0.01673 -0.02532 -0.02144 -0.03850 0.00276 67 3PX -0.00631 -0.00640 -0.01540 -0.01190 0.00006 68 3PY -0.01092 -0.00283 0.00708 -0.00932 -0.00007 69 3PZ -0.00609 -0.00785 0.01122 -0.00484 -0.00042 70 4XX 0.00156 0.00185 0.00296 0.00260 -0.00019 71 4YY -0.00276 0.00146 0.00003 -0.00033 -0.00015 72 4ZZ 0.00089 -0.00367 -0.00188 -0.00192 0.00036 73 4XY -0.00124 0.00085 -0.00104 -0.00037 -0.00004 74 4XZ -0.00203 -0.00284 -0.00236 -0.00494 0.00027 75 4YZ -0.00073 -0.00128 0.00183 -0.00127 0.00005 76 6 C 1S 0.01167 0.00739 -0.00604 0.00475 -0.00160 77 2S 0.01681 -0.03362 0.00949 0.00613 0.00278 78 2PX 0.04582 0.07527 0.09236 0.09986 -0.00836 79 2PY -0.10482 0.06146 0.00967 -0.00562 -0.00424 80 2PZ -0.05016 0.08997 -0.03206 0.03875 -0.00521 81 3S -0.02631 -0.02878 0.00108 0.00198 0.00396 82 3PX -0.00784 0.06573 0.05178 0.06092 -0.00568 83 3PY -0.01880 0.01760 0.00218 0.00261 -0.00159 84 3PZ -0.00661 0.05087 0.00022 0.03335 -0.00483 85 4XX 0.00431 0.00751 0.00330 0.00592 -0.00025 86 4YY -0.00596 0.00072 -0.00312 -0.00082 -0.00024 87 4ZZ 0.00227 -0.00471 -0.00133 -0.00632 0.00025 88 4XY -0.00401 -0.00042 -0.00006 -0.00233 0.00028 89 4XZ -0.00598 0.00115 -0.00283 0.00064 0.00010 90 4YZ 0.00437 -0.00323 0.00034 -0.00096 -0.00001 91 7 H 1S 0.11509 0.03242 0.03911 -0.05972 -0.00192 92 2S 0.05423 0.01789 0.02558 -0.05145 0.00069 93 8 H 1S -0.06038 0.00249 0.01989 -0.00279 0.00081 94 2S -0.06760 0.00572 0.03824 0.00225 0.00160 95 9 H 1S 0.05609 -0.00089 -0.03258 -0.00069 -0.00029 96 2S 0.06423 -0.00666 -0.04800 -0.00210 -0.00007 97 10 H 1S 0.01949 -0.00704 -0.01408 0.00038 0.00055 98 2S 0.02802 -0.01615 -0.02154 -0.00396 0.00080 99 11 H 1S 0.01770 0.00668 0.02873 0.01867 -0.00089 100 2S 0.02303 0.01668 0.03781 0.03878 -0.00252 101 12 H 1S -0.06200 0.01712 -0.00230 -0.00667 -0.00145 102 2S -0.05922 0.02896 -0.00593 -0.00121 -0.00308 103 13 H 1S -0.01230 -0.01935 -0.00436 -0.03019 0.00081 104 2S -0.01121 -0.01789 -0.00456 -0.02564 0.00164 105 14 H 1S 0.02056 -0.00050 0.00488 0.01533 -0.00054 106 2S 0.01848 0.01192 0.00768 0.02316 -0.00055 107 15 C 1S 0.00660 -0.00950 0.00149 -0.00354 -0.00071 108 2S -0.01526 0.02241 -0.00030 0.00661 0.00088 109 2PX 0.01134 0.02166 -0.01372 0.02091 0.00527 110 2PY -0.00914 0.01859 -0.00229 0.01558 0.00107 111 2PZ -0.00463 0.01002 -0.00721 0.00056 0.00439 112 3S -0.00266 0.04286 -0.01053 0.02490 0.00169 113 3PX 0.00190 0.00789 -0.00921 0.00564 0.00394 114 3PY -0.00725 0.01495 -0.00065 0.01187 0.00085 115 3PZ 0.00411 0.01273 -0.00996 0.00642 0.00308 116 4XX -0.00147 -0.00315 -0.00123 -0.00385 0.00026 117 4YY 0.00113 0.00074 0.00027 0.00119 -0.00010 118 4ZZ 0.00123 0.00018 0.00052 0.00131 -0.00016 119 4XY 0.00143 -0.00423 -0.00158 -0.00242 0.00005 120 4XZ 0.00108 -0.00206 -0.00124 -0.00098 0.00017 121 4YZ 0.00187 -0.00491 -0.00049 -0.00297 0.00001 122 16 C 1S 0.00207 -0.00808 -0.00240 -0.00514 -0.00017 123 2S 0.00404 0.01433 0.00315 0.01321 0.00011 124 2PX -0.03491 0.07599 0.02114 0.03844 0.00104 125 2PY 0.00095 -0.01105 0.00158 -0.01328 -0.00105 126 2PZ -0.02183 0.05768 0.01044 0.03310 0.00011 127 3S -0.01672 0.04060 0.01633 0.02604 0.00024 128 3PX -0.01873 0.05287 0.01493 0.03146 -0.00003 129 3PY -0.00030 -0.02555 0.00055 -0.01794 -0.00019 130 3PZ -0.02369 0.04984 0.01446 0.02775 -0.00002 131 4XX -0.00099 0.00035 0.00038 0.00045 -0.00005 132 4YY -0.00034 0.00066 -0.00015 -0.00027 0.00002 133 4ZZ 0.00145 -0.00195 -0.00056 -0.00077 -0.00002 134 4XY 0.00062 0.00072 -0.00100 0.00075 0.00027 135 4XZ -0.00230 0.00173 0.00120 -0.00001 -0.00005 136 4YZ -0.00015 0.00124 -0.00023 0.00098 0.00026 137 17 C 1S 0.00279 -0.00243 0.00033 -0.00011 -0.00014 138 2S -0.00557 0.00496 -0.00172 0.00179 0.00027 139 2PX -0.01184 0.00676 -0.00378 0.00029 0.00038 140 2PY -0.00972 0.00403 -0.00216 -0.00347 0.00025 141 2PZ -0.00517 -0.00459 -0.00088 -0.00842 -0.00017 142 3S -0.00761 0.00955 -0.00351 0.00353 0.00052 143 3PX -0.00088 0.00233 -0.00134 0.00239 0.00000 144 3PY 0.00171 0.00067 -0.00043 0.00242 -0.00004 145 3PZ 0.00308 -0.01173 -0.00035 -0.00790 -0.00057 146 4XX 0.00205 -0.00194 0.00033 -0.00015 -0.00011 147 4YY 0.00078 -0.00019 0.00022 0.00015 0.00000 148 4ZZ -0.00281 0.00202 -0.00042 -0.00013 0.00010 149 4XY -0.00118 0.00160 0.00109 0.00084 -0.00006 150 4XZ 0.00047 0.00030 0.00028 0.00039 0.00001 151 4YZ 0.00189 0.00040 0.00074 0.00206 -0.00009 152 18 H 1S 0.00813 -0.00940 -0.00345 -0.00179 0.00094 153 2S 0.00618 -0.02184 -0.00528 -0.01228 0.00117 154 19 H 1S -0.01205 0.00794 -0.00186 -0.00143 0.00039 155 2S -0.01735 0.01859 -0.00056 0.00369 0.00096 156 20 H 1S -0.00649 0.02164 0.00339 0.01689 -0.00102 157 2S -0.00200 0.01156 0.00512 0.00920 -0.00140 158 21 O 1S 0.00079 0.00142 -0.00426 0.00192 0.00007 159 2S -0.00745 0.00210 0.00989 -0.00330 -0.00017 160 2PX 0.01265 -0.00816 0.01628 0.00863 -0.00236 161 2PY 0.03844 -0.01578 0.00469 0.01122 -0.00047 162 2PZ 0.04571 -0.02053 0.00926 0.01854 -0.00184 163 3S 0.00169 -0.02451 0.01278 -0.01832 -0.00011 164 3PX 0.01066 -0.01123 0.01247 0.00387 -0.00200 165 3PY 0.02536 -0.00767 0.00281 0.00921 -0.00036 166 3PZ 0.03136 -0.01283 0.00865 0.01390 -0.00202 167 4XX 0.00069 0.00147 -0.00013 0.00155 0.00013 168 4YY -0.00216 0.00173 -0.00044 0.00007 0.00000 169 4ZZ -0.00044 0.00103 0.00032 0.00067 -0.00012 170 4XY 0.00004 0.00020 -0.00066 -0.00002 0.00009 171 4XZ 0.00101 -0.00032 -0.00012 0.00034 0.00002 172 4YZ -0.00163 -0.00030 -0.00037 -0.00151 0.00002 173 22 O 1S -0.00544 0.00315 0.00232 0.00044 0.00000 174 2S 0.01365 -0.00674 -0.00621 0.00084 0.00009 175 2PX 0.02271 -0.04386 -0.01548 -0.02318 -0.00031 176 2PY 0.01674 -0.00767 -0.00397 0.01234 -0.00001 177 2PZ 0.01045 -0.03158 -0.00332 -0.02613 -0.00068 178 3S 0.01897 -0.01955 -0.00642 -0.00832 -0.00044 179 3PX 0.01852 -0.03920 -0.01308 -0.02231 -0.00021 180 3PY 0.01304 -0.00583 -0.00227 0.00875 -0.00012 181 3PZ 0.01211 -0.02958 -0.00471 -0.02175 -0.00053 182 4XX -0.00048 0.00241 0.00063 0.00160 0.00002 183 4YY 0.00033 0.00017 -0.00018 0.00088 0.00002 184 4ZZ -0.00012 -0.00105 -0.00029 -0.00081 0.00007 185 4XY 0.00098 -0.00170 -0.00061 -0.00083 -0.00003 186 4XZ -0.00059 0.00058 0.00016 0.00001 -0.00001 187 4YZ -0.00005 -0.00005 -0.00005 -0.00032 0.00003 188 23 H 1S 0.01090 -0.00930 0.00200 -0.00085 -0.00050 189 2S 0.01796 -0.01862 0.00258 -0.00355 -0.00101 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00019 0.00089 13 4XY 0.00000 0.00032 0.00095 14 4XZ 0.00048 -0.00026 -0.00017 0.00067 15 4YZ 0.00014 -0.00011 -0.00042 0.00028 0.00117 16 2 C 1S -0.00695 0.00269 0.00016 -0.00058 -0.00018 17 2S 0.01218 -0.00612 0.00021 0.00150 -0.00010 18 2PX -0.00108 -0.00091 -0.01297 0.00061 0.00005 19 2PY 0.00580 -0.00925 0.00146 0.00312 0.00021 20 2PZ 0.00050 -0.00154 -0.00018 -0.00043 -0.01358 21 3S 0.01205 -0.00574 -0.00225 0.00359 0.00428 22 3PX 0.00009 -0.00114 -0.00623 0.00029 -0.00435 23 3PY 0.00269 -0.00259 0.00083 0.00186 0.00192 24 3PZ -0.00090 -0.00105 -0.00341 -0.00022 -0.00545 25 4XX -0.00029 0.00036 0.00031 0.00000 0.00020 26 4YY -0.00016 -0.00028 -0.00013 -0.00023 -0.00009 27 4ZZ -0.00028 0.00033 -0.00028 -0.00005 0.00003 28 4XY 0.00013 0.00028 0.00043 -0.00005 -0.00050 29 4XZ -0.00023 -0.00005 0.00005 0.00004 -0.00011 30 4YZ 0.00009 -0.00003 -0.00050 0.00011 0.00081 31 3 C 1S -0.00096 -0.00025 -0.00180 0.00008 0.00116 32 2S 0.00214 0.00080 0.00376 -0.00016 -0.00224 33 2PX 0.00147 -0.00075 -0.00179 -0.00173 -0.01077 34 2PY 0.00421 0.00076 0.00591 0.00001 -0.00219 35 2PZ -0.00324 -0.00147 -0.00819 0.00049 -0.00079 36 3S 0.00135 0.00112 0.00563 -0.00037 -0.00433 37 3PX -0.00079 -0.00046 -0.00236 -0.00133 -0.00703 38 3PY 0.00088 -0.00001 0.00276 -0.00020 -0.00146 39 3PZ -0.00087 -0.00208 -0.00456 0.00042 -0.00175 40 4XX 0.00005 -0.00004 -0.00039 0.00001 -0.00032 41 4YY -0.00003 -0.00027 -0.00013 0.00009 0.00012 42 4ZZ -0.00001 0.00015 0.00015 0.00001 0.00047 43 4XY 0.00031 -0.00018 0.00009 0.00005 -0.00023 44 4XZ -0.00021 -0.00003 -0.00008 0.00004 0.00001 45 4YZ -0.00023 0.00018 -0.00029 -0.00004 0.00003 46 4 C 1S -0.00020 -0.00037 0.00004 -0.00009 -0.00021 47 2S 0.00036 0.00057 -0.00040 0.00017 0.00066 48 2PX -0.00065 0.00085 0.00037 -0.00006 0.00122 49 2PY 0.00190 -0.00047 -0.00034 0.00073 -0.00083 50 2PZ 0.00059 -0.00074 0.00159 0.00000 -0.00020 51 3S 0.00205 0.00193 0.00050 0.00079 0.00335 52 3PX 0.00004 0.00043 0.00021 0.00014 0.00073 53 3PY 0.00223 -0.00055 -0.00015 0.00102 -0.00066 54 3PZ 0.00057 -0.00068 0.00145 0.00003 -0.00060 55 4XX 0.00000 -0.00005 -0.00006 -0.00003 -0.00020 56 4YY -0.00008 0.00000 -0.00012 -0.00001 0.00000 57 4ZZ 0.00004 0.00005 0.00026 0.00002 0.00013 58 4XY 0.00002 0.00008 0.00008 -0.00002 0.00000 59 4XZ -0.00005 0.00005 0.00014 0.00004 0.00038 60 4YZ 0.00008 -0.00019 -0.00027 0.00018 0.00006 61 5 C 1S 0.00081 -0.00156 -0.00079 0.00073 0.00027 62 2S -0.00158 0.00302 0.00173 -0.00157 -0.00069 63 2PX -0.00138 0.00377 0.00102 -0.00129 -0.00015 64 2PY -0.00124 0.00210 0.00250 -0.00115 0.00024 65 2PZ 0.00397 -0.00733 -0.00401 0.00608 0.00074 66 3S -0.00435 0.00350 0.00172 -0.00278 -0.00357 67 3PX -0.00070 0.00170 0.00039 -0.00059 -0.00016 68 3PY 0.00008 0.00119 0.00209 -0.00025 -0.00024 69 3PZ 0.00203 -0.00435 -0.00270 0.00305 0.00127 70 4XX 0.00007 -0.00013 -0.00006 0.00013 0.00012 71 4YY 0.00035 -0.00005 0.00000 0.00017 0.00008 72 4ZZ -0.00033 0.00002 -0.00010 -0.00024 -0.00004 73 4XY 0.00002 0.00015 0.00001 -0.00004 0.00002 74 4XZ 0.00010 -0.00019 -0.00001 0.00023 -0.00032 75 4YZ -0.00011 -0.00019 -0.00008 0.00012 -0.00005 76 6 C 1S 0.00118 -0.00024 0.00373 0.00330 -0.00332 77 2S -0.00344 0.00008 -0.00671 -0.00637 0.00626 78 2PX -0.00219 0.00219 -0.00235 -0.00296 0.00857 79 2PY 0.01331 -0.00190 -0.00163 0.00724 0.00162 80 2PZ 0.00246 0.01017 0.00838 -0.00074 -0.00096 81 3S -0.00287 -0.00161 -0.00854 -0.00402 0.00762 82 3PX 0.00025 0.00269 0.00001 -0.00054 0.00548 83 3PY 0.00408 0.00056 -0.00027 0.00162 0.00013 84 3PZ 0.00198 0.00448 0.00455 -0.00042 0.00162 85 4XX -0.00020 0.00012 0.00005 -0.00004 -0.00034 86 4YY 0.00096 -0.00047 -0.00024 0.00056 0.00029 87 4ZZ -0.00037 0.00030 0.00056 -0.00018 -0.00043 88 4XY -0.00009 0.00028 0.00027 0.00003 -0.00026 89 4XZ 0.00031 -0.00010 -0.00010 0.00045 -0.00003 90 4YZ -0.00002 -0.00044 -0.00010 0.00005 0.00013 91 7 H 1S -0.00407 0.00551 0.00785 -0.00828 -0.01087 92 2S -0.00362 0.00647 0.00774 -0.00608 -0.01062 93 8 H 1S 0.00186 0.00079 -0.00512 0.00002 0.00716 94 2S -0.00151 0.00192 -0.00529 -0.00049 0.00783 95 9 H 1S -0.00127 -0.00082 -0.00167 0.00027 0.00090 96 2S -0.00118 -0.00192 -0.00249 0.00048 0.00055 97 10 H 1S 0.00013 -0.00008 0.00000 -0.00035 -0.00131 98 2S 0.00006 -0.00013 -0.00028 -0.00060 -0.00304 99 11 H 1S 0.00033 -0.00156 -0.00015 0.00073 0.00083 100 2S 0.00077 -0.00124 -0.00046 0.00081 0.00265 101 12 H 1S 0.00806 -0.00273 -0.00411 0.00313 0.00349 102 2S 0.00889 -0.00329 -0.00215 0.00474 0.00262 103 13 H 1S -0.00014 -0.00072 -0.00062 0.00133 -0.00077 104 2S -0.00013 -0.00169 -0.00141 0.00151 -0.00146 105 14 H 1S -0.00031 0.00069 0.00159 -0.00023 0.00150 106 2S -0.00064 0.00071 0.00181 -0.00036 0.00143 107 15 C 1S 0.00004 -0.00029 0.00017 -0.00039 0.00066 108 2S -0.00016 0.00024 -0.00053 0.00088 -0.00094 109 2PX -0.00263 -0.00290 -0.00297 0.00048 -0.00435 110 2PY -0.00085 -0.00015 -0.00044 0.00018 -0.00114 111 2PZ -0.00130 -0.00243 -0.00268 -0.00039 -0.00363 112 3S -0.00170 0.00040 -0.00083 0.00036 -0.00243 113 3PX -0.00184 -0.00224 -0.00266 0.00043 -0.00313 114 3PY 0.00011 -0.00090 -0.00134 0.00057 -0.00123 115 3PZ -0.00116 -0.00129 -0.00150 -0.00028 -0.00359 116 4XX -0.00010 -0.00022 -0.00008 -0.00007 -0.00014 117 4YY 0.00008 0.00001 0.00001 0.00004 0.00004 118 4ZZ 0.00007 0.00017 0.00011 -0.00001 0.00009 119 4XY 0.00004 -0.00002 -0.00003 0.00000 -0.00001 120 4XZ -0.00010 -0.00012 -0.00007 -0.00003 -0.00009 121 4YZ 0.00007 0.00000 -0.00001 -0.00008 0.00002 122 16 C 1S -0.00007 -0.00009 0.00015 -0.00014 0.00012 123 2S 0.00011 0.00011 -0.00041 0.00022 -0.00031 124 2PX -0.00086 -0.00078 -0.00032 0.00094 -0.00042 125 2PY 0.00089 0.00044 0.00083 0.00028 0.00109 126 2PZ -0.00024 -0.00055 0.00062 0.00048 0.00030 127 3S 0.00068 -0.00088 -0.00199 0.00100 -0.00083 128 3PX -0.00029 -0.00002 0.00069 0.00051 0.00006 129 3PY 0.00078 -0.00009 0.00034 0.00015 0.00064 130 3PZ -0.00031 -0.00039 -0.00057 0.00056 0.00063 131 4XX 0.00003 -0.00002 0.00023 -0.00002 0.00018 132 4YY 0.00000 -0.00001 -0.00009 0.00003 -0.00004 133 4ZZ -0.00001 0.00004 -0.00008 -0.00004 -0.00003 134 4XY -0.00012 -0.00015 -0.00017 0.00000 -0.00028 135 4XZ 0.00001 0.00003 0.00010 0.00003 0.00011 136 4YZ -0.00010 -0.00014 -0.00022 -0.00001 -0.00028 137 17 C 1S -0.00001 -0.00005 0.00008 -0.00009 0.00010 138 2S -0.00017 0.00000 -0.00016 0.00011 -0.00026 139 2PX -0.00030 -0.00020 -0.00014 0.00023 -0.00037 140 2PY 0.00004 0.00020 0.00006 0.00024 -0.00019 141 2PZ 0.00010 0.00011 0.00029 -0.00014 0.00024 142 3S -0.00031 -0.00026 -0.00027 0.00021 -0.00048 143 3PX 0.00001 -0.00012 -0.00013 0.00011 -0.00014 144 3PY -0.00003 0.00003 0.00009 0.00008 0.00011 145 3PZ 0.00029 0.00067 0.00046 -0.00021 0.00057 146 4XX 0.00009 0.00013 0.00005 -0.00004 0.00009 147 4YY -0.00002 0.00000 -0.00001 0.00002 0.00002 148 4ZZ -0.00006 -0.00011 -0.00004 0.00001 -0.00009 149 4XY 0.00004 0.00008 0.00006 0.00002 0.00010 150 4XZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 151 4YZ 0.00003 0.00004 0.00007 -0.00001 0.00012 152 18 H 1S -0.00043 -0.00017 -0.00129 -0.00016 -0.00121 153 2S -0.00052 -0.00024 -0.00125 -0.00024 -0.00070 154 19 H 1S -0.00023 -0.00041 -0.00014 0.00006 -0.00038 155 2S -0.00051 -0.00114 -0.00053 0.00017 -0.00089 156 20 H 1S 0.00002 0.00110 0.00076 0.00068 0.00058 157 2S 0.00026 0.00140 0.00166 0.00025 0.00089 158 21 O 1S -0.00006 -0.00013 0.00001 0.00007 -0.00018 159 2S 0.00022 0.00056 0.00003 -0.00008 0.00030 160 2PX 0.00167 0.00253 0.00170 -0.00035 0.00253 161 2PY -0.00014 -0.00020 0.00006 -0.00047 0.00051 162 2PZ 0.00100 0.00209 0.00139 -0.00009 0.00235 163 3S 0.00019 0.00009 -0.00011 -0.00016 0.00123 164 3PX 0.00128 0.00180 0.00141 -0.00017 0.00239 165 3PY -0.00012 -0.00005 0.00014 -0.00034 0.00031 166 3PZ 0.00108 0.00199 0.00138 -0.00012 0.00209 167 4XX -0.00005 -0.00002 -0.00009 0.00000 -0.00014 168 4YY 0.00002 0.00003 0.00000 0.00002 -0.00005 169 4ZZ 0.00001 0.00007 0.00009 -0.00001 0.00008 170 4XY -0.00007 -0.00009 -0.00006 0.00000 -0.00010 171 4XZ -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 172 4YZ 0.00000 -0.00006 -0.00002 0.00001 -0.00002 173 22 O 1S -0.00004 0.00000 -0.00015 0.00004 -0.00002 174 2S 0.00004 -0.00011 0.00016 -0.00009 -0.00007 175 2PX 0.00041 0.00058 -0.00003 -0.00051 -0.00033 176 2PY -0.00024 -0.00028 -0.00001 -0.00026 -0.00006 177 2PZ 0.00034 0.00066 -0.00025 -0.00007 0.00020 178 3S 0.00028 0.00054 0.00178 -0.00022 0.00067 179 3PX 0.00031 0.00046 0.00025 -0.00043 -0.00025 180 3PY -0.00018 -0.00004 0.00020 -0.00024 0.00007 181 3PZ 0.00030 0.00051 -0.00043 -0.00015 0.00008 182 4XX -0.00002 -0.00001 -0.00007 0.00002 -0.00004 183 4YY -0.00002 -0.00004 -0.00007 0.00000 -0.00003 184 4ZZ -0.00002 -0.00003 -0.00009 -0.00001 -0.00008 185 4XY 0.00003 0.00003 0.00002 -0.00002 -0.00001 186 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00001 187 4YZ -0.00002 0.00000 -0.00006 0.00000 -0.00005 188 23 H 1S 0.00037 0.00047 0.00021 -0.00017 0.00044 189 2S 0.00070 0.00082 0.00047 -0.00027 0.00086 16 17 18 19 20 16 2 C 1S 2.05271 17 2S -0.06213 0.32496 18 2PX -0.00133 -0.00226 0.36896 19 2PY 0.00053 0.00162 -0.00011 0.41335 20 2PZ -0.00083 0.00777 -0.03332 -0.00266 0.39023 21 3S -0.16067 0.24766 0.01951 0.01121 -0.02946 22 3PX -0.00664 0.02275 0.18141 -0.01273 0.07523 23 3PY 0.00378 -0.01622 -0.01321 0.13842 -0.02579 24 3PZ 0.00494 -0.01458 0.05969 -0.00573 0.16793 25 4XX -0.01431 -0.00947 -0.00801 -0.00593 -0.00344 26 4YY -0.01700 -0.00308 0.00428 0.01307 -0.00040 27 4ZZ -0.01612 -0.00535 0.00689 -0.01026 -0.00256 28 4XY 0.00088 -0.00123 -0.00497 -0.00024 0.01075 29 4XZ 0.00455 -0.00944 -0.00068 0.00920 0.00219 30 4YZ -0.00203 0.00343 0.00949 -0.00196 -0.01031 31 3 C 1S 0.01788 -0.03602 0.05991 0.03620 -0.04301 32 2S -0.03384 0.06175 -0.12167 -0.07533 0.08348 33 2PX -0.05515 0.11749 0.00706 -0.13523 0.24259 34 2PY -0.03904 0.07543 -0.13783 -0.05070 0.06402 35 2PZ 0.04365 -0.08982 0.21174 0.08011 -0.01518 36 3S -0.00917 0.03346 -0.13112 -0.04999 0.09079 37 3PX -0.01230 0.03508 0.04973 -0.06231 0.12908 38 3PY -0.00984 0.02572 -0.05356 -0.00538 0.02376 39 3PZ 0.00436 -0.01209 0.09570 0.03267 0.02873 40 4XX -0.00196 0.00317 0.01089 -0.00515 0.00700 41 4YY 0.00153 -0.00338 0.00154 0.01234 -0.00144 42 4ZZ 0.00017 -0.00118 -0.00180 -0.00099 -0.01328 43 4XY -0.00334 0.00665 -0.00346 0.00260 0.00806 44 4XZ 0.00415 -0.00766 0.00321 0.00661 -0.00047 45 4YZ 0.00299 -0.00599 0.00806 -0.00167 -0.00180 46 4 C 1S -0.00301 0.00562 -0.00514 -0.00155 0.01145 47 2S 0.00650 -0.01506 0.01443 0.00591 -0.02805 48 2PX 0.00839 -0.02186 -0.00070 0.01087 -0.03289 49 2PY -0.00131 0.00319 -0.00229 0.00421 0.00689 50 2PZ -0.01208 0.03132 -0.04903 -0.00702 0.02308 51 3S 0.00759 -0.01648 -0.00176 -0.01090 -0.07811 52 3PX 0.00454 -0.00902 -0.00130 0.00744 -0.01495 53 3PY -0.00411 0.00873 -0.00735 0.00450 0.02097 54 3PZ -0.00802 0.01863 -0.04076 0.00837 0.02259 55 4XX -0.00114 0.00235 0.00086 -0.00219 0.00525 56 4YY 0.00068 -0.00152 0.00310 0.00171 -0.00200 57 4ZZ -0.00030 0.00017 -0.00630 -0.00096 -0.00132 58 4XY -0.00024 0.00073 -0.00134 0.00013 -0.00012 59 4XZ 0.00130 -0.00293 -0.00156 0.00304 -0.00928 60 4YZ 0.00054 -0.00141 0.00384 0.00173 -0.00056 61 5 C 1S -0.00267 0.00503 -0.00128 0.00375 0.00577 62 2S 0.00479 -0.00883 -0.00214 -0.00681 -0.01508 63 2PX 0.00207 -0.00443 -0.00674 -0.00763 -0.00880 64 2PY -0.00390 0.00856 -0.02849 -0.01160 0.00381 65 2PZ -0.00787 0.01255 0.01134 0.02367 0.02038 66 3S 0.01324 -0.02298 0.02356 -0.03018 -0.00945 67 3PX 0.00105 -0.00172 -0.00051 -0.00182 -0.00167 68 3PY -0.00348 0.00737 -0.02761 -0.00890 -0.00192 69 3PZ -0.00485 0.00736 0.00616 0.02432 0.00453 70 4XX -0.00029 0.00034 0.00037 -0.00022 0.00077 71 4YY -0.00010 0.00024 -0.00060 0.00192 -0.00177 72 4ZZ 0.00024 -0.00041 -0.00010 -0.00197 0.00059 73 4XY -0.00007 0.00035 -0.00023 -0.00100 0.00059 74 4XZ -0.00019 0.00044 0.00102 0.00088 0.00064 75 4YZ 0.00020 -0.00082 0.00129 0.00015 -0.00008 76 6 C 1S -0.00340 0.00831 -0.00083 0.01224 0.00587 77 2S 0.00823 -0.01879 0.00173 -0.03290 -0.01501 78 2PX 0.00832 -0.02655 -0.00639 -0.03169 -0.02711 79 2PY -0.01167 0.02675 -0.00246 0.03374 0.00710 80 2PZ -0.00446 0.01369 -0.02038 0.01505 -0.00551 81 3S 0.00597 -0.02038 0.03770 -0.02417 -0.04545 82 3PX 0.00436 -0.01394 -0.00492 -0.01849 -0.03621 83 3PY -0.00283 0.01068 -0.00154 -0.00563 0.01117 84 3PZ -0.00411 0.00852 -0.03958 0.02546 -0.01414 85 4XX 0.00055 -0.00122 0.00654 -0.00245 0.00490 86 4YY -0.00184 0.00439 -0.00163 0.00978 0.00043 87 4ZZ 0.00071 -0.00116 -0.00388 -0.00242 -0.00350 88 4XY 0.00099 -0.00185 -0.00106 -0.00569 -0.00147 89 4XZ -0.00063 0.00122 0.00247 0.00138 0.00179 90 4YZ -0.00075 0.00145 -0.00232 0.00452 -0.00111 91 7 H 1S 0.01228 -0.02562 -0.01875 -0.04294 0.01319 92 2S 0.01464 -0.02568 -0.03388 -0.08632 0.03938 93 8 H 1S -0.06016 0.11224 0.13263 -0.13078 -0.18748 94 2S -0.01303 0.02496 0.12149 -0.11787 -0.18086 95 9 H 1S 0.01211 -0.02453 0.02455 0.03575 -0.01201 96 2S 0.01361 -0.02471 0.04781 0.07141 -0.01046 97 10 H 1S -0.00760 0.01927 -0.00234 -0.01532 0.03244 98 2S -0.01116 0.02904 0.00204 -0.02105 0.07097 99 11 H 1S -0.00059 0.00017 -0.00193 0.00229 -0.00061 100 2S -0.00092 -0.00024 -0.00533 0.00699 -0.00761 101 12 H 1S -0.00849 0.01865 -0.00145 0.03521 0.00130 102 2S -0.01195 0.02528 -0.01055 0.06878 0.00305 103 13 H 1S -0.00137 0.00184 0.00285 -0.00018 0.00657 104 2S -0.00228 0.00336 0.01502 -0.00379 0.01956 105 14 H 1S 0.00158 -0.00348 -0.02932 0.00310 -0.02866 106 2S 0.00142 -0.00405 -0.02928 -0.00013 -0.02535 107 15 C 1S -0.00069 0.00137 -0.01089 0.00262 -0.00738 108 2S 0.00058 -0.00173 0.02273 -0.00401 0.01701 109 2PX 0.00297 -0.00820 0.07783 -0.01577 0.05630 110 2PY -0.00009 -0.00136 0.01164 -0.00430 0.01177 111 2PZ 0.00128 -0.00390 0.05908 -0.01022 0.04329 112 3S 0.00390 -0.00677 0.05256 -0.01290 0.03694 113 3PX 0.00129 -0.00638 0.05987 -0.01205 0.04005 114 3PY -0.00151 0.00183 0.02889 -0.00199 0.02422 115 3PZ 0.00188 -0.00093 0.04678 -0.01428 0.04463 116 4XX -0.00022 0.00029 -0.00077 0.00019 0.00000 117 4YY -0.00006 0.00020 0.00040 0.00036 0.00041 118 4ZZ -0.00029 0.00039 -0.00168 0.00028 -0.00081 119 4XY -0.00007 0.00073 -0.00112 0.00003 0.00003 120 4XZ 0.00015 -0.00017 0.00113 -0.00034 0.00071 121 4YZ -0.00021 0.00063 -0.00166 0.00047 -0.00061 122 16 C 1S -0.00178 0.00269 -0.00920 0.00007 -0.00379 123 2S 0.00265 -0.00452 0.02100 0.00007 0.01059 124 2PX 0.00503 -0.01913 0.03137 -0.00231 0.00561 125 2PY -0.00170 0.00504 -0.01828 0.00154 -0.01159 126 2PZ 0.00224 -0.00609 0.00582 -0.00214 -0.00874 127 3S 0.00362 -0.01131 0.05399 0.00008 0.02766 128 3PX 0.00660 -0.01009 0.00586 -0.00333 -0.00106 129 3PY -0.00256 0.00680 -0.01974 -0.00115 -0.01112 130 3PZ 0.00154 -0.01149 0.02473 -0.00223 -0.00967 131 4XX -0.00079 0.00083 -0.00598 0.00039 -0.00412 132 4YY -0.00013 -0.00023 0.00213 0.00021 0.00109 133 4ZZ -0.00029 0.00012 0.00135 0.00021 0.00082 134 4XY -0.00016 0.00026 0.00434 -0.00101 0.00386 135 4XZ 0.00048 -0.00093 -0.00196 0.00047 -0.00187 136 4YZ 0.00029 -0.00044 0.00517 -0.00091 0.00430 137 17 C 1S -0.00034 0.00050 -0.00186 -0.00057 -0.00048 138 2S 0.00067 -0.00179 0.00525 0.00021 0.00168 139 2PX 0.00089 -0.00226 0.00498 0.00063 0.00144 140 2PY -0.00109 0.00156 -0.00103 -0.00156 0.00201 141 2PZ 0.00031 0.00003 -0.00697 0.00135 -0.00801 142 3S 0.00165 -0.00332 0.01103 0.00436 0.00236 143 3PX -0.00030 0.00055 0.00236 0.00139 0.00356 144 3PY -0.00028 0.00057 -0.00141 -0.00024 -0.00166 145 3PZ -0.00027 0.00123 -0.01151 0.00190 -0.00959 146 4XX -0.00023 0.00067 -0.00161 -0.00012 -0.00048 147 4YY 0.00009 -0.00031 0.00023 0.00001 0.00004 148 4ZZ 0.00007 -0.00029 0.00126 -0.00012 0.00031 149 4XY 0.00002 -0.00031 -0.00120 0.00028 -0.00135 150 4XZ 0.00002 -0.00015 0.00061 -0.00025 0.00047 151 4YZ 0.00011 -0.00011 -0.00132 0.00029 -0.00148 152 18 H 1S 0.00083 -0.00296 0.02683 -0.00212 0.02059 153 2S 0.00005 -0.00132 0.01968 -0.00412 0.00495 154 19 H 1S 0.00063 -0.00138 0.00488 -0.00007 0.00085 155 2S 0.00066 -0.00226 0.01324 -0.00430 0.00872 156 20 H 1S 0.00040 -0.00107 -0.00591 -0.00079 -0.00432 157 2S 0.00059 -0.00059 -0.02537 -0.00061 -0.01694 158 21 O 1S 0.00003 0.00038 0.00239 -0.00041 0.00198 159 2S 0.00010 -0.00105 -0.00426 0.00032 -0.00298 160 2PX -0.00146 0.00392 -0.04303 0.00710 -0.03015 161 2PY 0.00082 0.00068 -0.00103 -0.00082 -0.00200 162 2PZ -0.00083 0.00296 -0.03260 0.00412 -0.02206 163 3S -0.00062 -0.00217 -0.01711 0.00387 -0.01807 164 3PX -0.00134 0.00261 -0.03879 0.00824 -0.03033 165 3PY 0.00076 0.00013 -0.00031 -0.00031 -0.00157 166 3PZ -0.00103 0.00346 -0.03013 0.00422 -0.01984 167 4XX 0.00009 -0.00010 0.00275 -0.00069 0.00236 168 4YY 0.00004 0.00005 0.00045 -0.00012 0.00073 169 4ZZ 0.00015 -0.00011 -0.00128 -0.00009 -0.00096 170 4XY 0.00003 -0.00009 0.00141 -0.00026 0.00123 171 4XZ -0.00002 0.00004 0.00042 -0.00002 0.00035 172 4YZ -0.00002 0.00009 0.00003 0.00013 0.00002 173 22 O 1S 0.00025 -0.00140 0.00322 0.00047 0.00086 174 2S -0.00129 0.00318 -0.00264 -0.00153 0.00028 175 2PX -0.00317 0.01246 -0.00852 -0.00185 0.00690 176 2PY 0.00082 0.00223 -0.00005 0.00070 -0.00066 177 2PZ -0.00062 0.00105 -0.00172 0.00194 0.00447 178 3S 0.00114 0.00790 -0.03873 -0.00182 -0.01428 179 3PX -0.00189 0.01050 -0.01371 -0.00021 0.00372 180 3PY 0.00093 0.00179 -0.00430 0.00012 -0.00181 181 3PZ -0.00173 0.00208 0.00206 0.00177 0.00527 182 4XX -0.00008 -0.00055 0.00230 -0.00019 0.00099 183 4YY -0.00033 -0.00005 0.00142 -0.00003 0.00070 184 4ZZ -0.00035 0.00000 0.00131 -0.00040 0.00115 185 4XY -0.00003 0.00064 -0.00059 -0.00017 0.00032 186 4XZ -0.00017 -0.00006 0.00018 0.00001 -0.00009 187 4YZ -0.00007 -0.00021 0.00132 -0.00016 0.00089 188 23 H 1S -0.00094 0.00273 -0.00763 0.00023 -0.00253 189 2S -0.00200 0.00547 -0.01684 0.00112 -0.00555 21 22 23 24 25 21 3S 0.25011 22 3PX 0.00529 0.12000 23 3PY 0.00771 -0.02130 0.06237 24 3PZ -0.01272 0.06578 -0.01396 0.09330 25 4XX -0.00562 -0.00525 0.00006 -0.00248 0.00092 26 4YY -0.00311 0.00157 0.00297 0.00079 -0.00023 27 4ZZ -0.00246 0.00263 -0.00301 0.00047 0.00022 28 4XY -0.00261 0.00016 0.00037 0.00330 0.00019 29 4XZ -0.00814 -0.00040 0.00261 0.00111 0.00007 30 4YZ 0.00706 0.00159 0.00072 -0.00212 0.00003 31 3 C 1S 0.01167 0.00739 0.00604 0.00476 -0.00160 32 2S 0.01681 -0.03363 -0.00949 0.00612 0.00278 33 2PX 0.04584 0.07524 -0.09235 0.09988 -0.00836 34 2PY 0.10481 -0.06145 0.00969 0.00562 0.00424 35 2PZ -0.05018 0.08998 0.03205 0.03875 -0.00521 36 3S -0.02633 -0.02878 -0.00107 0.00197 0.00396 37 3PX -0.00784 0.06572 -0.05178 0.06094 -0.00568 38 3PY 0.01879 -0.01759 0.00218 -0.00261 0.00159 39 3PZ -0.00661 0.05086 -0.00022 0.03335 -0.00484 40 4XX 0.00431 0.00751 -0.00330 0.00592 -0.00025 41 4YY -0.00597 0.00072 0.00312 -0.00082 -0.00024 42 4ZZ 0.00227 -0.00471 0.00133 -0.00632 0.00025 43 4XY 0.00401 0.00042 -0.00006 0.00233 -0.00028 44 4XZ -0.00598 0.00115 0.00283 0.00064 0.00010 45 4YZ -0.00437 0.00323 0.00034 0.00096 0.00001 46 4 C 1S 0.00523 -0.00086 -0.00403 0.00806 -0.00046 47 2S -0.00899 -0.00033 0.00849 -0.01522 0.00036 48 2PX -0.02771 -0.00835 0.02935 -0.02850 0.00027 49 2PY -0.00916 0.00778 0.00646 0.00236 -0.00009 50 2PZ 0.00221 -0.01027 -0.03196 -0.00729 -0.00133 51 3S 0.01673 -0.02533 0.02144 -0.03851 0.00276 52 3PX -0.00631 -0.00640 0.01540 -0.01190 0.00006 53 3PY 0.01092 0.00283 0.00708 0.00932 0.00007 54 3PZ -0.00610 -0.00785 -0.01123 -0.00484 -0.00042 55 4XX 0.00156 0.00185 -0.00296 0.00260 -0.00019 56 4YY -0.00276 0.00146 -0.00003 -0.00033 -0.00015 57 4ZZ 0.00089 -0.00367 0.00188 -0.00192 0.00036 58 4XY 0.00124 -0.00085 -0.00104 0.00037 0.00004 59 4XZ -0.00203 -0.00284 0.00236 -0.00494 0.00027 60 4YZ 0.00073 0.00128 0.00183 0.00127 -0.00005 61 5 C 1S 0.01091 -0.00010 0.00349 0.00343 0.00000 62 2S -0.02105 -0.00217 -0.00597 -0.00990 0.00002 63 2PX -0.01310 -0.00581 -0.01726 -0.00097 -0.00032 64 2PY 0.01906 -0.01994 -0.00707 -0.00331 0.00082 65 2PZ 0.07871 -0.00220 0.02449 0.03397 -0.00066 66 3S -0.06110 0.01893 -0.02946 -0.00436 -0.00151 67 3PX -0.00819 -0.00076 -0.00912 0.00003 -0.00052 68 3PY 0.01690 -0.01748 -0.00054 -0.00540 0.00108 69 3PZ 0.04097 -0.00210 0.01698 0.01557 -0.00033 70 4XX 0.00343 -0.00067 0.00109 0.00115 0.00006 71 4YY 0.00111 -0.00062 0.00183 -0.00139 0.00004 72 4ZZ -0.00283 0.00075 -0.00254 0.00033 -0.00006 73 4XY 0.00078 -0.00013 -0.00123 0.00081 0.00002 74 4XZ 0.00000 0.00164 -0.00060 0.00082 -0.00009 75 4YZ 0.00127 -0.00001 0.00086 0.00131 0.00003 76 6 C 1S -0.00303 0.00672 0.00510 -0.00511 0.00018 77 2S -0.01977 -0.00623 -0.01885 -0.00130 -0.00040 78 2PX 0.05035 -0.04990 0.02125 0.00966 0.00314 79 2PY 0.09132 -0.00084 0.05080 -0.00107 0.00096 80 2PZ -0.01050 -0.00962 0.00765 -0.02947 0.00187 81 3S -0.00894 0.00720 -0.01228 -0.00387 0.00001 82 3PX 0.03723 -0.03355 0.01961 -0.00656 0.00305 83 3PY 0.02369 0.00135 0.00591 0.00062 -0.00037 84 3PZ 0.01302 -0.03089 0.01855 -0.02248 0.00162 85 4XX -0.00039 0.00409 -0.00039 0.00387 0.00008 86 4YY 0.00672 -0.00057 0.00498 -0.00061 -0.00015 87 4ZZ -0.00420 -0.00209 -0.00247 -0.00267 0.00001 88 4XY -0.00341 0.00024 -0.00201 -0.00151 0.00021 89 4XZ 0.00159 0.00231 0.00038 0.00107 -0.00001 90 4YZ 0.00237 -0.00190 0.00139 -0.00022 -0.00008 91 7 H 1S -0.06038 0.00249 -0.01989 -0.00278 0.00081 92 2S -0.06760 0.00572 -0.03824 0.00226 0.00160 93 8 H 1S 0.11509 0.03241 -0.03912 -0.05971 -0.00192 94 2S 0.05423 0.01788 -0.02558 -0.05145 0.00069 95 9 H 1S -0.06201 0.01713 0.00229 -0.00667 -0.00145 96 2S -0.05922 0.02897 0.00592 -0.00120 -0.00308 97 10 H 1S 0.01770 0.00667 -0.02873 0.01867 -0.00089 98 2S 0.02304 0.01667 -0.03781 0.03879 -0.00252 99 11 H 1S 0.01949 -0.00704 0.01408 0.00038 0.00055 100 2S 0.02802 -0.01616 0.02155 -0.00397 0.00080 101 12 H 1S 0.05609 -0.00088 0.03258 -0.00069 -0.00029 102 2S 0.06422 -0.00665 0.04800 -0.00210 -0.00007 103 13 H 1S 0.02055 -0.00050 -0.00488 0.01533 -0.00054 104 2S 0.01847 0.01193 -0.00768 0.02316 -0.00055 105 14 H 1S -0.01230 -0.01935 0.00436 -0.03019 0.00081 106 2S -0.01122 -0.01788 0.00456 -0.02563 0.00164 107 15 C 1S 0.00207 -0.00808 0.00240 -0.00513 -0.00017 108 2S 0.00404 0.01433 -0.00315 0.01321 0.00011 109 2PX -0.03492 0.07601 -0.02115 0.03845 0.00104 110 2PY -0.00094 0.01106 0.00159 0.01329 0.00105 111 2PZ -0.02184 0.05770 -0.01045 0.03310 0.00011 112 3S -0.01673 0.04059 -0.01633 0.02603 0.00024 113 3PX -0.01874 0.05289 -0.01493 0.03147 -0.00003 114 3PY 0.00029 0.02556 0.00054 0.01795 0.00019 115 3PZ -0.02370 0.04985 -0.01447 0.02776 -0.00002 116 4XX -0.00099 0.00035 -0.00038 0.00045 -0.00005 117 4YY -0.00034 0.00066 0.00015 -0.00027 0.00002 118 4ZZ 0.00145 -0.00195 0.00056 -0.00077 -0.00002 119 4XY -0.00062 -0.00072 -0.00100 -0.00075 -0.00027 120 4XZ -0.00230 0.00173 -0.00120 -0.00001 -0.00005 121 4YZ 0.00015 -0.00124 -0.00023 -0.00098 -0.00026 122 16 C 1S 0.00660 -0.00950 -0.00149 -0.00354 -0.00071 123 2S -0.01527 0.02242 0.00030 0.00661 0.00088 124 2PX 0.01132 0.02167 0.01371 0.02091 0.00527 125 2PY 0.00913 -0.01859 -0.00229 -0.01558 -0.00107 126 2PZ -0.00465 0.01004 0.00720 0.00056 0.00439 127 3S -0.00268 0.04288 0.01053 0.02491 0.00169 128 3PX 0.00189 0.00790 0.00921 0.00564 0.00394 129 3PY 0.00725 -0.01495 -0.00065 -0.01187 -0.00085 130 3PZ 0.00410 0.01274 0.00995 0.00642 0.00308 131 4XX -0.00147 -0.00315 0.00123 -0.00385 0.00026 132 4YY 0.00113 0.00075 -0.00027 0.00119 -0.00010 133 4ZZ 0.00123 0.00017 -0.00052 0.00131 -0.00016 134 4XY -0.00143 0.00423 -0.00158 0.00243 -0.00005 135 4XZ 0.00108 -0.00206 0.00124 -0.00098 0.00017 136 4YZ -0.00187 0.00492 -0.00049 0.00297 -0.00001 137 17 C 1S 0.00279 -0.00243 -0.00033 -0.00011 -0.00014 138 2S -0.00557 0.00497 0.00172 0.00179 0.00027 139 2PX -0.01185 0.00677 0.00378 0.00029 0.00038 140 2PY 0.00972 -0.00403 -0.00216 0.00347 -0.00025 141 2PZ -0.00517 -0.00459 0.00088 -0.00842 -0.00017 142 3S -0.00761 0.00955 0.00351 0.00353 0.00052 143 3PX -0.00088 0.00233 0.00134 0.00239 0.00000 144 3PY -0.00171 -0.00067 -0.00043 -0.00242 0.00004 145 3PZ 0.00308 -0.01174 0.00035 -0.00790 -0.00057 146 4XX 0.00206 -0.00194 -0.00033 -0.00015 -0.00011 147 4YY 0.00078 -0.00019 -0.00022 0.00015 0.00000 148 4ZZ -0.00281 0.00202 0.00041 -0.00013 0.00010 149 4XY 0.00118 -0.00160 0.00109 -0.00084 0.00006 150 4XZ 0.00047 0.00030 -0.00028 0.00039 0.00001 151 4YZ -0.00189 -0.00040 0.00074 -0.00206 0.00009 152 18 H 1S -0.00648 0.02164 -0.00339 0.01690 -0.00102 153 2S -0.00199 0.01156 -0.00512 0.00921 -0.00140 154 19 H 1S -0.01206 0.00794 0.00186 -0.00143 0.00039 155 2S -0.01737 0.01860 0.00055 0.00368 0.00096 156 20 H 1S 0.00813 -0.00940 0.00345 -0.00179 0.00094 157 2S 0.00618 -0.02184 0.00528 -0.01228 0.00117 158 21 O 1S -0.00543 0.00315 -0.00232 0.00044 0.00000 159 2S 0.01365 -0.00674 0.00621 0.00084 0.00009 160 2PX 0.02273 -0.04387 0.01549 -0.02318 -0.00031 161 2PY -0.01674 0.00767 -0.00398 -0.01234 0.00001 162 2PZ 0.01046 -0.03160 0.00333 -0.02613 -0.00068 163 3S 0.01897 -0.01955 0.00642 -0.00832 -0.00044 164 3PX 0.01854 -0.03922 0.01309 -0.02231 -0.00021 165 3PY -0.01305 0.00583 -0.00227 -0.00876 0.00012 166 3PZ 0.01213 -0.02960 0.00471 -0.02175 -0.00053 167 4XX -0.00048 0.00241 -0.00063 0.00160 0.00002 168 4YY 0.00033 0.00017 0.00018 0.00088 0.00002 169 4ZZ -0.00012 -0.00105 0.00029 -0.00081 0.00007 170 4XY -0.00099 0.00170 -0.00061 0.00083 0.00003 171 4XZ -0.00059 0.00058 -0.00016 0.00001 -0.00001 172 4YZ 0.00005 0.00005 -0.00005 0.00032 -0.00003 173 22 O 1S 0.00079 0.00142 0.00426 0.00192 0.00007 174 2S -0.00745 0.00210 -0.00989 -0.00330 -0.00017 175 2PX 0.01267 -0.00817 -0.01627 0.00864 -0.00236 176 2PY -0.03844 0.01578 0.00469 -0.01122 0.00047 177 2PZ 0.04574 -0.02055 -0.00925 0.01855 -0.00184 178 3S 0.00170 -0.02452 -0.01278 -0.01832 -0.00011 179 3PX 0.01068 -0.01124 -0.01247 0.00387 -0.00200 180 3PY -0.02536 0.00767 0.00281 -0.00920 0.00036 181 3PZ 0.03139 -0.01284 -0.00865 0.01391 -0.00202 182 4XX 0.00069 0.00147 0.00013 0.00155 0.00013 183 4YY -0.00216 0.00173 0.00044 0.00007 0.00000 184 4ZZ -0.00044 0.00103 -0.00032 0.00067 -0.00012 185 4XY -0.00004 -0.00020 -0.00066 0.00002 -0.00009 186 4XZ 0.00101 -0.00032 0.00012 0.00034 0.00002 187 4YZ 0.00164 0.00030 -0.00037 0.00151 -0.00002 188 23 H 1S 0.01090 -0.00930 -0.00200 -0.00085 -0.00050 189 2S 0.01798 -0.01863 -0.00257 -0.00355 -0.00101 26 27 28 29 30 26 4YY 0.00114 27 4ZZ -0.00019 0.00089 28 4XY 0.00000 -0.00032 0.00095 29 4XZ 0.00048 -0.00026 0.00017 0.00067 30 4YZ -0.00014 0.00011 -0.00042 -0.00028 0.00117 31 3 C 1S 0.00118 -0.00024 -0.00373 0.00330 0.00332 32 2S -0.00344 0.00008 0.00671 -0.00637 -0.00625 33 2PX -0.00220 0.00219 0.00235 -0.00296 -0.00857 34 2PY -0.01331 0.00190 -0.00163 -0.00724 0.00162 35 2PZ 0.00246 0.01017 -0.00838 -0.00074 0.00096 36 3S -0.00287 -0.00161 0.00854 -0.00402 -0.00762 37 3PX 0.00025 0.00269 0.00000 -0.00054 -0.00548 38 3PY -0.00408 -0.00056 -0.00027 -0.00162 0.00013 39 3PZ 0.00198 0.00448 -0.00454 -0.00042 -0.00162 40 4XX -0.00020 0.00012 -0.00005 -0.00004 0.00034 41 4YY 0.00096 -0.00047 0.00024 0.00056 -0.00029 42 4ZZ -0.00037 0.00030 -0.00056 -0.00018 0.00043 43 4XY 0.00009 -0.00028 0.00027 -0.00003 -0.00026 44 4XZ 0.00031 -0.00010 0.00010 0.00045 0.00003 45 4YZ 0.00002 0.00044 -0.00010 -0.00005 0.00013 46 4 C 1S 0.00081 -0.00156 0.00079 0.00073 -0.00027 47 2S -0.00158 0.00302 -0.00173 -0.00157 0.00069 48 2PX -0.00138 0.00377 -0.00102 -0.00129 0.00015 49 2PY 0.00124 -0.00210 0.00250 0.00116 0.00024 50 2PZ 0.00397 -0.00733 0.00402 0.00607 -0.00074 51 3S -0.00435 0.00350 -0.00172 -0.00278 0.00357 52 3PX -0.00070 0.00170 -0.00039 -0.00059 0.00017 53 3PY -0.00008 -0.00119 0.00209 0.00026 -0.00024 54 3PZ 0.00203 -0.00435 0.00271 0.00305 -0.00127 55 4XX 0.00007 -0.00013 0.00006 0.00013 -0.00012 56 4YY 0.00035 -0.00004 0.00000 0.00017 -0.00008 57 4ZZ -0.00033 0.00002 0.00010 -0.00024 0.00004 58 4XY -0.00002 -0.00015 0.00001 0.00004 0.00002 59 4XZ 0.00010 -0.00019 0.00001 0.00024 0.00032 60 4YZ 0.00011 0.00019 -0.00008 -0.00013 -0.00005 61 5 C 1S -0.00020 -0.00037 -0.00004 -0.00009 0.00021 62 2S 0.00036 0.00057 0.00040 0.00017 -0.00066 63 2PX -0.00065 0.00085 -0.00037 -0.00006 -0.00122 64 2PY -0.00190 0.00047 -0.00034 -0.00073 -0.00083 65 2PZ 0.00059 -0.00074 -0.00159 0.00000 0.00020 66 3S 0.00205 0.00193 -0.00050 0.00079 -0.00335 67 3PX 0.00004 0.00043 -0.00021 0.00014 -0.00073 68 3PY -0.00223 0.00055 -0.00015 -0.00102 -0.00066 69 3PZ 0.00057 -0.00069 -0.00145 0.00003 0.00060 70 4XX 0.00000 -0.00005 0.00006 -0.00003 0.00020 71 4YY -0.00008 0.00000 0.00012 -0.00001 0.00000 72 4ZZ 0.00004 0.00005 -0.00026 0.00002 -0.00013 73 4XY -0.00002 -0.00008 0.00008 0.00002 0.00000 74 4XZ -0.00005 0.00005 -0.00014 0.00004 -0.00038 75 4YZ -0.00008 0.00019 -0.00027 -0.00018 0.00006 76 6 C 1S -0.00096 -0.00025 0.00180 0.00008 -0.00116 77 2S 0.00214 0.00080 -0.00376 -0.00016 0.00224 78 2PX 0.00147 -0.00075 0.00179 -0.00173 0.01076 79 2PY -0.00422 -0.00076 0.00591 -0.00001 -0.00219 80 2PZ -0.00324 -0.00147 0.00819 0.00049 0.00079 81 3S 0.00135 0.00112 -0.00563 -0.00036 0.00433 82 3PX -0.00079 -0.00046 0.00236 -0.00133 0.00703 83 3PY -0.00088 0.00001 0.00276 0.00020 -0.00146 84 3PZ -0.00087 -0.00208 0.00456 0.00042 0.00175 85 4XX 0.00005 -0.00004 0.00039 0.00001 0.00032 86 4YY -0.00003 -0.00027 0.00013 0.00009 -0.00012 87 4ZZ -0.00001 0.00015 -0.00015 0.00001 -0.00047 88 4XY -0.00031 0.00018 0.00009 -0.00005 -0.00023 89 4XZ -0.00021 -0.00003 0.00008 0.00004 -0.00001 90 4YZ 0.00023 -0.00018 -0.00029 0.00004 0.00003 91 7 H 1S 0.00186 0.00080 0.00512 0.00002 -0.00716 92 2S -0.00151 0.00192 0.00529 -0.00049 -0.00783 93 8 H 1S -0.00407 0.00550 -0.00785 -0.00827 0.01087 94 2S -0.00362 0.00647 -0.00774 -0.00607 0.01062 95 9 H 1S 0.00806 -0.00273 0.00411 0.00313 -0.00349 96 2S 0.00889 -0.00329 0.00215 0.00474 -0.00263 97 10 H 1S 0.00033 -0.00156 0.00015 0.00073 -0.00083 98 2S 0.00077 -0.00124 0.00046 0.00081 -0.00265 99 11 H 1S 0.00013 -0.00008 0.00000 -0.00035 0.00131 100 2S 0.00006 -0.00013 0.00028 -0.00060 0.00304 101 12 H 1S -0.00127 -0.00082 0.00167 0.00027 -0.00090 102 2S -0.00118 -0.00192 0.00249 0.00048 -0.00055 103 13 H 1S -0.00031 0.00069 -0.00159 -0.00023 -0.00150 104 2S -0.00064 0.00071 -0.00181 -0.00036 -0.00143 105 14 H 1S -0.00014 -0.00072 0.00062 0.00133 0.00077 106 2S -0.00013 -0.00169 0.00141 0.00151 0.00146 107 15 C 1S -0.00007 -0.00009 -0.00015 -0.00014 -0.00012 108 2S 0.00011 0.00012 0.00040 0.00022 0.00031 109 2PX -0.00086 -0.00078 0.00032 0.00094 0.00042 110 2PY -0.00089 -0.00044 0.00083 -0.00028 0.00109 111 2PZ -0.00024 -0.00055 -0.00062 0.00048 -0.00030 112 3S 0.00068 -0.00088 0.00199 0.00100 0.00083 113 3PX -0.00029 -0.00002 -0.00069 0.00051 -0.00006 114 3PY -0.00078 0.00009 0.00034 -0.00015 0.00064 115 3PZ -0.00031 -0.00039 0.00057 0.00056 -0.00063 116 4XX 0.00003 -0.00002 -0.00023 -0.00002 -0.00018 117 4YY 0.00000 -0.00001 0.00009 0.00003 0.00004 118 4ZZ -0.00001 0.00004 0.00008 -0.00004 0.00003 119 4XY 0.00012 0.00015 -0.00017 0.00000 -0.00028 120 4XZ 0.00001 0.00003 -0.00010 0.00003 -0.00011 121 4YZ 0.00010 0.00014 -0.00022 0.00001 -0.00028 122 16 C 1S 0.00004 -0.00029 -0.00017 -0.00039 -0.00066 123 2S -0.00016 0.00024 0.00053 0.00088 0.00094 124 2PX -0.00263 -0.00291 0.00297 0.00048 0.00435 125 2PY 0.00085 0.00015 -0.00044 -0.00018 -0.00114 126 2PZ -0.00130 -0.00243 0.00268 -0.00039 0.00363 127 3S -0.00170 0.00040 0.00083 0.00036 0.00243 128 3PX -0.00184 -0.00224 0.00266 0.00043 0.00313 129 3PY -0.00011 0.00090 -0.00134 -0.00057 -0.00123 130 3PZ -0.00116 -0.00129 0.00150 -0.00028 0.00358 131 4XX -0.00010 -0.00022 0.00008 -0.00007 0.00014 132 4YY 0.00008 0.00001 -0.00001 0.00004 -0.00004 133 4ZZ 0.00007 0.00017 -0.00011 -0.00001 -0.00009 134 4XY -0.00004 0.00002 -0.00003 0.00000 -0.00001 135 4XZ -0.00010 -0.00012 0.00007 -0.00003 0.00009 136 4YZ -0.00007 0.00000 -0.00001 0.00008 0.00002 137 17 C 1S -0.00001 -0.00005 -0.00008 -0.00009 -0.00010 138 2S -0.00017 0.00000 0.00016 0.00011 0.00026 139 2PX -0.00030 -0.00020 0.00013 0.00023 0.00037 140 2PY -0.00004 -0.00020 0.00006 -0.00024 -0.00019 141 2PZ 0.00010 0.00011 -0.00029 -0.00014 -0.00024 142 3S -0.00031 -0.00026 0.00027 0.00021 0.00048 143 3PX 0.00001 -0.00012 0.00013 0.00011 0.00014 144 3PY 0.00003 -0.00003 0.00009 -0.00008 0.00011 145 3PZ 0.00029 0.00067 -0.00046 -0.00021 -0.00057 146 4XX 0.00009 0.00013 -0.00005 -0.00004 -0.00009 147 4YY -0.00002 0.00000 0.00001 0.00002 -0.00002 148 4ZZ -0.00006 -0.00011 0.00004 0.00001 0.00009 149 4XY -0.00004 -0.00008 0.00006 -0.00002 0.00010 150 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 151 4YZ -0.00003 -0.00004 0.00007 0.00001 0.00012 152 18 H 1S 0.00002 0.00110 -0.00076 0.00068 -0.00057 153 2S 0.00026 0.00140 -0.00166 0.00025 -0.00089 154 19 H 1S -0.00023 -0.00041 0.00014 0.00006 0.00038 155 2S -0.00051 -0.00114 0.00053 0.00017 0.00089 156 20 H 1S -0.00043 -0.00017 0.00129 -0.00016 0.00121 157 2S -0.00052 -0.00024 0.00125 -0.00024 0.00070 158 21 O 1S -0.00004 0.00000 0.00015 0.00004 0.00002 159 2S 0.00004 -0.00011 -0.00016 -0.00009 0.00007 160 2PX 0.00041 0.00058 0.00003 -0.00051 0.00033 161 2PY 0.00024 0.00028 -0.00001 0.00026 -0.00006 162 2PZ 0.00034 0.00066 0.00025 -0.00007 -0.00020 163 3S 0.00028 0.00054 -0.00178 -0.00022 -0.00067 164 3PX 0.00031 0.00046 -0.00025 -0.00043 0.00025 165 3PY 0.00018 0.00004 0.00020 0.00024 0.00007 166 3PZ 0.00030 0.00051 0.00043 -0.00015 -0.00008 167 4XX -0.00002 -0.00001 0.00007 0.00002 0.00004 168 4YY -0.00002 -0.00004 0.00007 0.00000 0.00003 169 4ZZ -0.00002 -0.00003 0.00009 -0.00001 0.00008 170 4XY -0.00003 -0.00003 0.00002 0.00002 -0.00001 171 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 172 4YZ 0.00002 0.00000 -0.00006 0.00000 -0.00005 173 22 O 1S -0.00006 -0.00013 -0.00001 0.00007 0.00018 174 2S 0.00022 0.00056 -0.00003 -0.00008 -0.00030 175 2PX 0.00167 0.00254 -0.00169 -0.00035 -0.00253 176 2PY 0.00014 0.00020 0.00006 0.00047 0.00051 177 2PZ 0.00100 0.00209 -0.00139 -0.00009 -0.00235 178 3S 0.00019 0.00009 0.00011 -0.00016 -0.00123 179 3PX 0.00128 0.00180 -0.00141 -0.00017 -0.00239 180 3PY 0.00012 0.00005 0.00014 0.00034 0.00031 181 3PZ 0.00108 0.00199 -0.00138 -0.00012 -0.00209 182 4XX -0.00005 -0.00002 0.00009 0.00000 0.00014 183 4YY 0.00002 0.00003 0.00000 0.00002 0.00005 184 4ZZ 0.00001 0.00007 -0.00009 -0.00001 -0.00008 185 4XY 0.00007 0.00009 -0.00006 0.00000 -0.00010 186 4XZ -0.00001 -0.00003 0.00001 -0.00002 0.00002 187 4YZ 0.00000 0.00006 -0.00002 -0.00001 -0.00002 188 23 H 1S 0.00037 0.00047 -0.00021 -0.00017 -0.00044 189 2S 0.00070 0.00082 -0.00047 -0.00027 -0.00086 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX -0.00315 0.00484 0.35438 34 2PY 0.00192 0.00375 0.02302 0.41151 35 2PZ 0.00214 0.00093 -0.04001 0.00391 0.38400 36 3S -0.19782 0.29071 -0.01227 -0.00351 -0.02808 37 3PX 0.00758 -0.01604 0.19637 -0.01983 0.03216 38 3PY -0.00758 -0.00820 0.00466 0.13002 -0.01757 39 3PZ 0.00298 -0.00462 0.04852 -0.01429 0.17019 40 4XX -0.01132 -0.01296 0.00888 0.00494 -0.00137 41 4YY -0.01838 0.00158 -0.00429 -0.02195 -0.00252 42 4ZZ -0.01398 -0.00730 -0.00780 0.01079 0.00470 43 4XY -0.00162 0.00345 0.00761 -0.00005 -0.00415 44 4XZ 0.00249 -0.00560 -0.00454 -0.00527 0.00116 45 4YZ -0.00081 0.00153 -0.00335 -0.00229 0.01081 46 4 C 1S 0.01252 -0.02297 0.02142 -0.02956 -0.05185 47 2S -0.02336 0.03914 -0.04297 0.05548 0.10797 48 2PX -0.01706 0.03369 0.00054 0.02745 0.08293 49 2PY 0.02350 -0.04868 0.02055 -0.03157 -0.11042 50 2PZ 0.06432 -0.13741 0.10103 -0.12209 -0.23456 51 3S 0.00258 0.02396 -0.09358 0.11182 0.08685 52 3PX -0.00270 0.01327 -0.00001 0.01602 0.03731 53 3PY 0.00571 -0.01148 0.01358 0.00260 -0.05340 54 3PZ 0.01309 -0.04402 0.04347 -0.05775 -0.11717 55 4XX 0.00197 -0.00450 0.00735 -0.00167 -0.00376 56 4YY 0.00081 -0.00222 0.00072 -0.00983 -0.00224 57 4ZZ -0.00456 0.00848 -0.00573 0.00739 0.00104 58 4XY 0.00115 -0.00204 -0.00143 0.00103 -0.00361 59 4XZ 0.00264 -0.00524 -0.00785 -0.00343 -0.00571 60 4YZ -0.00410 0.00767 -0.00392 -0.00341 0.00870 61 5 C 1S -0.00202 0.00420 -0.00310 0.00914 0.00490 62 2S 0.00459 -0.00918 0.00431 -0.01813 -0.01663 63 2PX 0.00180 -0.00336 0.00565 -0.00361 -0.00159 64 2PY -0.01024 0.02612 -0.00235 0.03528 0.03068 65 2PZ -0.00336 0.01374 -0.00368 0.00754 0.02388 66 3S -0.00082 -0.01381 0.04767 -0.07650 0.00219 67 3PX -0.00044 -0.00408 0.00896 -0.00860 0.00186 68 3PY -0.00685 0.01928 -0.00922 0.05188 0.01857 69 3PZ 0.00016 0.00716 -0.01325 0.00332 0.01589 70 4XX -0.00043 0.00105 -0.00160 0.00085 -0.00003 71 4YY -0.00057 0.00088 -0.00257 0.00192 0.00053 72 4ZZ 0.00018 -0.00091 0.00295 -0.00150 0.00092 73 4XY 0.00034 -0.00060 -0.00054 -0.00070 -0.00294 74 4XZ 0.00007 -0.00013 0.00227 -0.00068 0.00232 75 4YZ -0.00151 0.00341 -0.00257 0.00454 0.00723 76 6 C 1S -0.00468 0.00678 -0.00443 0.01024 -0.00218 77 2S 0.00678 -0.01943 0.01493 -0.02846 0.00306 78 2PX -0.00444 0.01495 -0.09410 0.02688 -0.03865 79 2PY -0.01024 0.02846 -0.02687 0.03619 -0.01453 80 2PZ -0.00218 0.00306 -0.03864 0.01452 -0.06996 81 3S 0.02825 -0.03182 -0.02299 -0.03181 0.02406 82 3PX -0.00346 0.01218 -0.08553 0.02907 -0.03407 83 3PY -0.01062 0.00751 0.01953 -0.01165 -0.01762 84 3PZ -0.00234 0.00645 -0.04463 0.01710 -0.05609 85 4XX -0.00045 -0.00045 -0.00092 -0.00052 -0.00105 86 4YY -0.00084 0.00068 -0.00196 0.00122 -0.00053 87 4ZZ -0.00046 0.00014 0.00232 -0.00074 0.00066 88 4XY -0.00044 0.00070 0.00076 0.00097 -0.00145 89 4XZ -0.00005 -0.00038 0.00001 -0.00024 -0.00002 90 4YZ -0.00001 0.00004 -0.00161 0.00042 0.00128 91 7 H 1S -0.00753 0.01707 0.03032 0.01510 -0.01497 92 2S -0.01234 0.02410 0.06563 0.03043 -0.02984 93 8 H 1S 0.01338 -0.02791 -0.03271 -0.00421 0.03215 94 2S 0.01887 -0.03229 -0.07740 0.00143 0.06794 95 9 H 1S -0.05969 0.11295 -0.02942 -0.26416 -0.02261 96 2S -0.01311 0.02597 -0.00928 -0.24494 -0.02196 97 10 H 1S 0.00809 -0.01963 0.02500 -0.00184 -0.02345 98 2S 0.01421 -0.02688 0.08199 -0.01218 -0.02900 99 11 H 1S -0.00421 0.01109 -0.01222 0.01109 0.01092 100 2S -0.00628 0.01442 -0.02774 0.02015 0.01335 101 12 H 1S -0.00252 0.00795 -0.01088 0.00924 -0.00291 102 2S -0.00361 0.01394 -0.03433 0.02541 -0.00578 103 13 H 1S -0.00194 0.00810 0.00893 0.00400 0.02445 104 2S -0.00257 0.00829 0.01197 0.01247 0.03387 105 14 H 1S 0.00810 -0.02346 0.00301 -0.00515 -0.02613 106 2S 0.01255 -0.02989 -0.00776 -0.01032 -0.05902 107 15 C 1S -0.00096 0.00325 -0.00345 0.00441 -0.00066 108 2S 0.00309 -0.00397 0.00801 -0.00651 0.00422 109 2PX 0.00602 -0.01970 0.00550 -0.00668 0.00167 110 2PY -0.00166 0.00257 -0.02186 0.01611 -0.01217 111 2PZ 0.00543 -0.01608 0.01141 -0.00646 0.00573 112 3S -0.00390 -0.01547 0.01233 -0.04107 -0.01991 113 3PX 0.00525 -0.01582 0.01447 -0.00810 0.01702 114 3PY 0.00344 -0.00096 -0.00298 0.01500 0.01066 115 3PZ 0.00095 -0.01385 0.02188 -0.00944 -0.00461 116 4XX -0.00015 0.00009 0.00100 0.00028 0.00082 117 4YY 0.00008 -0.00002 -0.00029 -0.00010 -0.00048 118 4ZZ -0.00011 0.00080 -0.00016 0.00085 0.00001 119 4XY 0.00037 -0.00017 0.00560 -0.00231 0.00325 120 4XZ 0.00016 -0.00052 0.00162 -0.00076 0.00149 121 4YZ 0.00043 -0.00030 0.00505 -0.00154 0.00330 122 16 C 1S -0.00194 0.00260 0.00844 -0.00428 0.00245 123 2S 0.00084 -0.01172 -0.01027 0.00288 -0.00674 124 2PX -0.00439 0.00255 -0.10011 0.03475 -0.05652 125 2PY -0.00057 0.00517 0.02521 -0.01767 0.00963 126 2PZ -0.00772 0.01091 -0.08815 0.02313 -0.05947 127 3S 0.01939 -0.00898 -0.03370 0.03757 0.01771 128 3PX 0.00116 -0.00240 -0.06900 0.02649 -0.05828 129 3PY 0.00042 0.00592 0.01878 0.00967 0.01998 130 3PZ 0.00289 0.00280 -0.07191 0.01844 -0.02543 131 4XX -0.00166 0.00291 -0.00639 0.00236 -0.00506 132 4YY -0.00015 -0.00072 0.00200 -0.00233 0.00114 133 4ZZ 0.00005 -0.00093 0.00300 -0.00031 0.00308 134 4XY 0.00065 -0.00175 0.00232 0.00081 0.00135 135 4XZ -0.00087 0.00215 -0.00444 0.00155 -0.00101 136 4YZ 0.00069 -0.00189 0.00161 0.00050 0.00103 137 17 C 1S 0.00031 0.00016 0.00231 -0.00028 0.00028 138 2S -0.00014 0.00012 -0.00529 0.00125 -0.00036 139 2PX -0.00106 0.00104 -0.00790 0.00130 -0.00107 140 2PY 0.00029 -0.00035 0.00363 0.00068 -0.00186 141 2PZ -0.00089 0.00172 0.00117 -0.00103 0.00273 142 3S -0.00166 -0.00067 -0.01412 0.00313 -0.00051 143 3PX -0.00070 -0.00066 -0.00054 -0.00011 -0.00161 144 3PY -0.00010 0.00080 -0.00118 -0.00034 -0.00115 145 3PZ -0.00012 0.00144 0.01063 -0.00170 0.00865 146 4XX 0.00047 -0.00028 0.00261 -0.00032 0.00062 147 4YY 0.00012 -0.00014 0.00035 -0.00024 0.00036 148 4ZZ -0.00034 0.00032 -0.00260 0.00051 -0.00089 149 4XY -0.00036 0.00075 -0.00234 0.00068 -0.00100 150 4XZ 0.00011 -0.00015 0.00004 0.00016 0.00005 151 4YZ -0.00050 0.00078 -0.00242 0.00047 -0.00097 152 18 H 1S 0.00600 -0.01492 0.02505 -0.00207 0.02148 153 2S 0.00674 -0.01324 0.02739 -0.00707 0.02823 154 19 H 1S -0.00145 0.00102 -0.00985 0.00186 -0.00338 155 2S -0.00192 0.00051 -0.01929 0.00327 -0.01359 156 20 H 1S -0.00218 0.00570 -0.01887 0.00820 -0.01269 157 2S -0.00428 0.00823 -0.02245 0.01241 -0.02171 158 21 O 1S -0.00022 -0.00083 0.00029 -0.00057 -0.00037 159 2S -0.00033 0.00190 -0.00261 0.00159 -0.00241 160 2PX -0.00196 0.01053 -0.00511 0.00636 -0.00385 161 2PY 0.00012 -0.00069 0.00506 -0.00592 0.00207 162 2PZ -0.00038 0.00618 0.01085 -0.00505 0.00367 163 3S 0.00417 0.00260 0.00465 0.00354 0.01628 164 3PX -0.00087 0.00950 -0.00799 0.00668 -0.00036 165 3PY -0.00084 -0.00063 0.00069 -0.00534 -0.00211 166 3PZ -0.00100 0.00695 0.00652 -0.00313 0.00013 167 4XX 0.00013 -0.00070 0.00054 -0.00032 -0.00035 168 4YY -0.00035 0.00001 -0.00039 0.00001 -0.00100 169 4ZZ -0.00059 0.00049 -0.00161 0.00047 -0.00143 170 4XY -0.00006 -0.00032 -0.00006 0.00005 -0.00023 171 4XZ 0.00001 -0.00012 0.00024 -0.00009 0.00015 172 4YZ 0.00000 -0.00005 0.00046 -0.00022 0.00048 173 22 O 1S -0.00006 0.00124 -0.00404 0.00016 0.00063 174 2S 0.00144 -0.00357 0.00923 -0.00011 0.00160 175 2PX 0.00872 -0.01382 0.06019 -0.01145 0.01992 176 2PY -0.00185 0.00158 -0.00859 -0.00101 -0.00434 177 2PZ 0.00816 -0.00917 0.05234 -0.01312 0.02773 178 3S -0.00560 -0.00093 0.01764 -0.00058 -0.01791 179 3PX 0.00393 -0.01001 0.05169 -0.01067 0.01445 180 3PY -0.00167 0.00082 -0.00513 -0.00137 -0.00722 181 3PZ 0.00725 -0.00761 0.04914 -0.01410 0.03125 182 4XX 0.00024 -0.00022 -0.00249 0.00102 -0.00083 183 4YY 0.00041 0.00028 -0.00014 -0.00053 0.00077 184 4ZZ 0.00077 -0.00013 0.00221 -0.00025 0.00242 185 4XY 0.00030 -0.00069 0.00263 -0.00048 0.00036 186 4XZ -0.00009 0.00043 -0.00078 0.00004 -0.00006 187 4YZ 0.00035 -0.00059 0.00104 0.00015 0.00079 188 23 H 1S 0.00142 -0.00087 0.01077 -0.00153 0.00282 189 2S 0.00191 -0.00083 0.02157 -0.00370 0.00566 36 37 38 39 40 36 3S 0.30065 37 3PX -0.02131 0.12488 38 3PY 0.00564 -0.00625 0.05321 39 3PZ -0.02582 0.05270 -0.01514 0.09657 40 4XX -0.01129 0.00518 0.00167 0.00075 0.00149 41 4YY 0.00386 -0.00114 -0.00652 -0.00038 -0.00052 42 4ZZ -0.00678 -0.00449 0.00330 -0.00006 0.00007 43 4XY 0.00321 0.00319 0.00011 -0.00028 0.00000 44 4XZ -0.00351 -0.00169 -0.00145 -0.00063 0.00001 45 4YZ 0.00060 -0.00006 -0.00162 0.00357 -0.00014 46 4 C 1S -0.00158 0.00447 -0.00708 -0.00575 0.00165 47 2S 0.01521 -0.01064 0.01664 0.02431 -0.00384 48 2PX 0.03853 0.00013 0.00296 0.01547 -0.00729 49 2PY -0.03621 0.00742 -0.01298 -0.05085 0.00065 50 2PZ -0.11065 0.03883 -0.01884 -0.09079 0.00545 51 3S 0.00026 -0.04852 0.02853 -0.00062 -0.00365 52 3PX 0.01152 -0.00164 -0.00036 0.00753 -0.00317 53 3PY -0.00988 0.00132 -0.00476 -0.02378 0.00082 54 3PZ -0.02319 0.01620 -0.00275 -0.04788 0.00129 55 4XX -0.00464 0.00410 0.00008 0.00009 0.00055 56 4YY -0.00177 0.00125 -0.00342 -0.00014 -0.00011 57 4ZZ 0.00861 -0.00455 0.00229 -0.00148 -0.00043 58 4XY -0.00248 -0.00119 0.00060 -0.00104 0.00026 59 4XZ -0.00330 -0.00506 -0.00034 -0.00512 -0.00024 60 4YZ 0.00613 -0.00155 -0.00276 0.00416 -0.00030 61 5 C 1S 0.00385 -0.00368 0.00396 0.00182 0.00030 62 2S -0.00944 0.00479 -0.00899 -0.00699 -0.00104 63 2PX -0.01293 -0.00201 -0.00016 0.00416 -0.00016 64 2PY 0.02808 -0.00941 0.01240 0.02231 0.00101 65 2PZ -0.00622 -0.01452 -0.02513 0.02494 0.00235 66 3S -0.01019 0.04236 -0.02365 0.01383 -0.00084 67 3PX -0.00772 0.00406 -0.00202 0.00495 -0.00010 68 3PY 0.01837 -0.01155 0.01565 0.00894 0.00038 69 3PZ -0.00339 -0.01370 -0.01143 0.01345 0.00079 70 4XX 0.00059 -0.00184 -0.00079 -0.00002 0.00012 71 4YY 0.00051 -0.00138 0.00036 -0.00117 -0.00021 72 4ZZ -0.00049 0.00227 0.00067 0.00161 0.00010 73 4XY -0.00113 -0.00075 -0.00018 -0.00084 0.00020 74 4XZ 0.00027 0.00192 -0.00021 0.00237 0.00014 75 4YZ 0.00211 -0.00124 0.00039 0.00342 -0.00004 76 6 C 1S 0.02825 -0.00346 0.01062 -0.00234 -0.00045 77 2S -0.03182 0.01217 -0.00751 0.00645 -0.00045 78 2PX -0.02297 -0.08554 -0.01954 -0.04463 -0.00092 79 2PY 0.03182 -0.02906 -0.01165 -0.01710 0.00052 80 2PZ 0.02406 -0.03406 0.01761 -0.05609 -0.00105 81 3S -0.04410 -0.00579 -0.00614 0.01062 0.00048 82 3PX -0.00579 -0.07057 -0.00673 -0.04022 -0.00074 83 3PY 0.00615 0.00672 -0.01301 -0.00672 0.00022 84 3PZ 0.01063 -0.04022 0.00671 -0.04211 -0.00188 85 4XX 0.00048 -0.00074 -0.00022 -0.00188 0.00046 86 4YY 0.00050 -0.00168 -0.00039 -0.00021 -0.00016 87 4ZZ 0.00055 0.00204 0.00018 0.00145 -0.00017 88 4XY 0.00203 0.00098 0.00099 -0.00105 0.00001 89 4XZ 0.00018 -0.00004 0.00026 0.00010 0.00018 90 4YZ -0.00050 -0.00116 0.00007 0.00136 -0.00007 91 7 H 1S 0.04152 0.02563 0.00659 -0.01358 0.00034 92 2S 0.04888 0.04372 0.01573 -0.01524 0.00109 93 8 H 1S -0.05771 -0.01770 -0.01040 0.00731 0.00307 94 2S -0.05898 -0.03769 -0.01145 0.01284 0.00157 95 9 H 1S 0.11236 -0.00497 -0.08410 -0.00406 -0.00852 96 2S 0.03320 0.01111 -0.07232 0.00217 -0.00501 97 10 H 1S -0.03205 0.01668 0.00582 0.00220 0.00458 98 2S -0.04475 0.04620 -0.00375 0.01691 0.00610 99 11 H 1S 0.01102 -0.00908 -0.00455 0.00279 -0.00024 100 2S 0.01061 -0.02204 -0.00342 -0.00198 -0.00114 101 12 H 1S 0.00542 -0.01175 -0.00990 -0.00326 -0.00021 102 2S 0.01443 -0.02816 -0.00402 -0.00904 -0.00090 103 13 H 1S -0.00360 0.00076 -0.00943 0.02498 0.00137 104 2S 0.00098 0.00618 -0.00177 0.02866 0.00250 105 14 H 1S -0.01620 -0.00408 0.00731 -0.02954 -0.00244 106 2S -0.01438 -0.01446 0.00676 -0.04306 -0.00102 107 15 C 1S -0.00040 -0.00317 -0.00096 -0.00133 -0.00050 108 2S -0.00631 0.00581 -0.00158 0.00434 0.00121 109 2PX 0.01556 0.01646 0.02125 0.00020 0.00642 110 2PY 0.00887 -0.01834 0.00077 -0.01981 0.00219 111 2PZ 0.00403 0.02243 0.01484 -0.00082 0.00551 112 3S -0.00131 0.00671 -0.00008 -0.00728 0.00314 113 3PX 0.00104 0.01961 0.01035 0.00997 0.00457 114 3PY 0.00791 0.00146 0.00611 -0.00096 0.00247 115 3PZ 0.00823 0.02260 0.01130 -0.00260 0.00448 116 4XX 0.00048 0.00095 0.00073 0.00042 0.00002 117 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 118 4ZZ -0.00076 -0.00059 -0.00107 -0.00013 -0.00011 119 4XY -0.00075 0.00378 -0.00101 0.00331 -0.00023 120 4XZ 0.00094 0.00169 0.00101 0.00148 0.00002 121 4YZ -0.00172 0.00388 -0.00112 0.00305 -0.00021 122 16 C 1S 0.00479 -0.00166 -0.00191 0.00396 -0.00149 123 2S 0.00189 0.00230 0.00686 -0.00723 0.00264 124 2PX 0.00880 -0.06594 0.01522 -0.05404 0.00496 125 2PY -0.00295 0.01542 -0.00271 0.01962 -0.00346 126 2PZ 0.03436 -0.06244 0.01961 -0.05024 0.00291 127 3S 0.00634 -0.00809 0.01664 -0.00659 0.00472 128 3PX 0.01131 -0.04891 0.01406 -0.04815 0.00307 129 3PY -0.00142 0.01364 -0.00006 0.01789 -0.00193 130 3PZ 0.01277 -0.04703 0.01041 -0.03219 0.00247 131 4XX 0.00712 -0.00462 0.00312 -0.00457 -0.00044 132 4YY -0.00221 0.00123 -0.00109 0.00142 0.00004 133 4ZZ -0.00432 0.00194 -0.00251 0.00258 0.00018 134 4XY 0.00026 0.00166 0.00187 0.00108 0.00038 135 4XZ 0.00174 -0.00304 0.00075 -0.00144 -0.00023 136 4YZ 0.00001 0.00253 0.00115 -0.00021 0.00043 137 17 C 1S -0.00427 0.00078 -0.00191 0.00078 0.00004 138 2S 0.00569 -0.00092 0.00097 -0.00392 0.00020 139 2PX 0.01577 -0.00104 0.00453 -0.00866 -0.00021 140 2PY -0.00790 -0.00266 0.00141 0.00228 0.00035 141 2PZ 0.01037 0.00060 0.00641 0.00420 -0.00101 142 3S 0.00771 -0.00509 0.00322 -0.00672 0.00069 143 3PX 0.00049 0.00104 -0.00155 -0.00251 0.00030 144 3PY 0.00406 -0.00168 0.00206 -0.00054 -0.00023 145 3PZ -0.00686 0.00525 -0.00533 0.00992 -0.00113 146 4XX -0.00398 0.00129 -0.00246 0.00156 0.00006 147 4YY -0.00117 -0.00005 -0.00051 0.00071 -0.00003 148 4ZZ 0.00503 -0.00109 0.00301 -0.00210 -0.00004 149 4XY 0.00072 -0.00172 0.00061 -0.00133 -0.00015 150 4XZ -0.00051 -0.00013 0.00009 0.00040 0.00006 151 4YZ 0.00383 -0.00104 0.00135 -0.00158 -0.00024 152 18 H 1S -0.01942 0.02451 -0.00644 0.01187 0.00237 153 2S -0.02514 0.02494 -0.01127 0.01828 0.00128 154 19 H 1S 0.02158 -0.00373 0.01273 -0.00671 -0.00017 155 2S 0.03436 -0.00893 0.02261 -0.01662 0.00052 156 20 H 1S 0.00326 -0.01991 -0.00386 -0.01165 -0.00039 157 2S 0.00517 -0.02252 -0.00370 -0.01651 -0.00120 158 21 O 1S 0.00478 -0.00034 0.00292 -0.00037 0.00005 159 2S -0.01174 -0.00062 -0.00710 -0.00261 0.00009 160 2PX -0.01340 -0.00598 -0.01720 -0.00465 -0.00284 161 2PY 0.01504 0.01029 0.00351 0.00628 -0.00057 162 2PZ -0.00939 0.00675 -0.01292 0.01134 -0.00300 163 3S -0.02205 0.00576 -0.01075 0.01417 -0.00127 164 3PX -0.00990 -0.00764 -0.01270 -0.00164 -0.00285 165 3PY 0.01203 0.00556 0.00296 0.00119 -0.00037 166 3PZ -0.00809 0.00205 -0.01201 0.00636 -0.00271 167 4XX -0.00027 0.00061 0.00014 -0.00022 0.00027 168 4YY -0.00009 -0.00059 -0.00005 -0.00109 0.00006 169 4ZZ 0.00112 -0.00155 0.00034 -0.00116 -0.00011 170 4XY 0.00078 -0.00003 0.00066 -0.00012 0.00012 171 4XZ 0.00042 0.00039 0.00024 0.00009 0.00002 172 4YZ -0.00012 0.00021 0.00012 0.00030 -0.00002 173 22 O 1S -0.00071 0.00229 -0.00275 -0.00410 0.00035 174 2S 0.00712 -0.00370 0.00818 0.00912 -0.00046 175 2PX -0.06015 0.03304 -0.03526 0.03603 0.00294 176 2PY 0.03805 0.01208 0.00552 -0.01762 -0.00031 177 2PZ -0.09382 0.02384 -0.05513 0.04422 0.00201 178 3S 0.00110 -0.00862 0.00729 0.00834 -0.00246 179 3PX -0.04693 0.02864 -0.02790 0.02875 0.00148 180 3PY 0.02464 0.00709 0.00345 -0.01325 -0.00033 181 3PZ -0.06967 0.02555 -0.04141 0.04033 0.00128 182 4XX -0.00102 -0.00166 -0.00027 -0.00089 0.00033 183 4YY 0.00234 0.00115 0.00011 -0.00071 -0.00001 184 4ZZ 0.00016 0.00189 0.00023 0.00145 -0.00001 185 4XY -0.00189 0.00172 -0.00110 0.00119 0.00010 186 4XZ -0.00061 -0.00060 -0.00050 -0.00008 0.00002 187 4YZ -0.00343 0.00027 -0.00176 0.00116 0.00021 188 23 H 1S -0.01834 0.00436 -0.01007 0.00828 0.00012 189 2S -0.02971 0.00959 -0.01786 0.01474 -0.00027 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY 0.00013 -0.00035 0.00042 44 4XZ 0.00039 -0.00006 -0.00009 0.00069 45 4YZ 0.00011 0.00004 -0.00027 0.00008 0.00065 46 4 C 1S 0.00168 -0.00512 0.00133 0.00200 -0.00340 47 2S -0.00345 0.00885 -0.00249 -0.00367 0.00664 48 2PX -0.00095 0.00570 0.00081 0.00911 0.00319 49 2PY 0.00950 -0.00773 -0.00065 0.00272 0.00439 50 2PZ 0.00364 0.00068 0.00406 0.00358 -0.00854 51 3S -0.00684 0.01172 -0.00382 -0.00372 0.00655 52 3PX -0.00064 0.00266 0.00044 0.00422 0.00139 53 3PY 0.00362 -0.00391 0.00012 0.00107 0.00182 54 3PZ 0.00256 -0.00033 0.00239 0.00117 -0.00426 55 4XX -0.00029 0.00004 0.00017 -0.00026 -0.00039 56 4YY 0.00085 -0.00055 -0.00004 0.00019 0.00020 57 4ZZ -0.00039 0.00029 0.00001 0.00011 -0.00009 58 4XY -0.00004 -0.00009 -0.00006 -0.00038 -0.00013 59 4XZ 0.00016 0.00052 -0.00012 0.00062 -0.00011 60 4YZ 0.00031 -0.00033 -0.00008 -0.00002 0.00031 61 5 C 1S -0.00148 0.00048 0.00034 -0.00008 -0.00110 62 2S 0.00319 -0.00116 -0.00074 0.00025 0.00199 63 2PX 0.00054 -0.00018 0.00001 -0.00082 0.00032 64 2PY -0.00818 0.00393 0.00173 -0.00099 -0.00724 65 2PZ -0.00101 0.00006 0.00056 0.00056 -0.00107 66 3S 0.00541 -0.00338 -0.00077 0.00033 0.00250 67 3PX 0.00059 -0.00022 0.00018 -0.00058 0.00018 68 3PY -0.00566 0.00313 0.00045 -0.00110 -0.00318 69 3PZ 0.00002 -0.00023 0.00014 0.00060 -0.00055 70 4XX -0.00023 0.00006 0.00006 0.00005 -0.00021 71 4YY 0.00009 0.00022 -0.00008 -0.00008 0.00034 72 4ZZ -0.00009 -0.00005 0.00001 -0.00003 -0.00021 73 4XY 0.00003 -0.00016 -0.00002 -0.00028 -0.00007 74 4XZ 0.00003 -0.00008 -0.00002 0.00001 -0.00004 75 4YZ -0.00020 0.00002 -0.00012 -0.00009 0.00018 76 6 C 1S -0.00084 -0.00046 0.00044 -0.00005 0.00001 77 2S 0.00068 0.00014 -0.00070 -0.00038 -0.00004 78 2PX -0.00196 0.00232 -0.00076 0.00001 0.00161 79 2PY -0.00122 0.00074 0.00097 0.00024 0.00042 80 2PZ -0.00053 0.00066 0.00145 -0.00002 -0.00128 81 3S 0.00050 0.00055 -0.00203 0.00018 0.00050 82 3PX -0.00168 0.00204 -0.00098 -0.00004 0.00116 83 3PY 0.00039 -0.00018 0.00099 -0.00026 0.00007 84 3PZ -0.00021 0.00145 0.00105 0.00010 -0.00136 85 4XX -0.00016 -0.00017 -0.00001 0.00019 0.00007 86 4YY 0.00037 -0.00008 0.00015 0.00005 0.00004 87 4ZZ -0.00008 0.00018 -0.00005 -0.00012 -0.00014 88 4XY -0.00015 0.00005 -0.00013 -0.00004 0.00005 89 4XZ 0.00005 -0.00012 0.00004 0.00005 0.00000 90 4YZ -0.00004 0.00014 0.00005 0.00000 -0.00025 91 7 H 1S -0.00257 0.00002 -0.00085 -0.00030 0.00058 92 2S -0.00387 -0.00050 -0.00037 -0.00117 0.00017 93 8 H 1S -0.00534 0.00632 -0.00350 -0.00387 0.00211 94 2S -0.00515 0.00695 -0.00520 -0.00176 0.00393 95 9 H 1S 0.01671 -0.00993 0.00155 0.00194 0.00169 96 2S 0.01588 -0.00874 0.00135 0.00309 0.00104 97 10 H 1S -0.00287 0.00116 0.00001 -0.00707 -0.00220 98 2S -0.00199 -0.00220 0.00147 -0.00575 -0.00328 99 11 H 1S -0.00155 0.00123 0.00018 0.00082 -0.00098 100 2S -0.00211 0.00239 0.00041 0.00093 -0.00075 101 12 H 1S 0.00086 -0.00008 0.00059 0.00022 0.00041 102 2S 0.00150 -0.00030 0.00078 0.00062 0.00057 103 13 H 1S -0.00100 -0.00013 0.00010 -0.00069 -0.00105 104 2S -0.00204 -0.00038 -0.00006 -0.00099 -0.00117 105 14 H 1S -0.00242 0.00811 0.00106 0.00402 -0.00144 106 2S -0.00166 0.00534 0.00102 0.00503 -0.00280 107 15 C 1S -0.00011 0.00057 0.00027 -0.00026 0.00015 108 2S 0.00040 -0.00090 -0.00041 0.00034 -0.00011 109 2PX -0.00097 -0.00319 -0.00142 0.00302 -0.00055 110 2PY -0.00126 -0.00002 0.00057 0.00109 0.00046 111 2PZ -0.00060 -0.00255 -0.00100 0.00228 -0.00052 112 3S 0.00159 -0.00306 -0.00029 0.00172 -0.00055 113 3PX -0.00070 -0.00203 -0.00087 0.00155 -0.00013 114 3PY -0.00134 -0.00063 0.00000 0.00055 0.00041 115 3PZ -0.00045 -0.00256 -0.00032 0.00176 -0.00045 116 4XX -0.00003 -0.00003 0.00001 0.00002 -0.00004 117 4YY 0.00000 -0.00004 -0.00001 0.00003 -0.00001 118 4ZZ 0.00000 0.00012 0.00007 -0.00008 0.00007 119 4XY 0.00013 -0.00002 0.00010 -0.00023 0.00004 120 4XZ 0.00001 -0.00009 -0.00005 -0.00002 0.00000 121 4YZ 0.00009 0.00009 0.00009 -0.00015 0.00003 122 16 C 1S 0.00012 -0.00031 0.00016 -0.00082 0.00007 123 2S -0.00134 -0.00051 -0.00064 0.00233 -0.00042 124 2PX -0.00229 -0.00005 -0.00256 0.00541 -0.00117 125 2PY 0.00230 -0.00012 -0.00041 -0.00262 -0.00042 126 2PZ -0.00079 -0.00138 -0.00185 0.00200 -0.00099 127 3S -0.00364 -0.00023 -0.00142 0.00285 0.00038 128 3PX -0.00184 0.00014 -0.00135 0.00369 -0.00132 129 3PY -0.00001 0.00089 -0.00003 -0.00203 0.00012 130 3PZ -0.00113 -0.00026 -0.00168 0.00204 0.00000 131 4XX 0.00003 0.00011 0.00002 -0.00022 -0.00008 132 4YY 0.00015 -0.00007 -0.00001 0.00004 0.00001 133 4ZZ -0.00003 0.00003 0.00004 0.00003 0.00010 134 4XY -0.00013 -0.00018 -0.00002 0.00006 0.00001 135 4XZ 0.00003 0.00010 -0.00009 -0.00003 0.00000 136 4YZ -0.00015 -0.00011 -0.00003 0.00023 -0.00001 137 17 C 1S 0.00013 0.00003 0.00003 -0.00016 -0.00007 138 2S -0.00018 0.00009 0.00003 0.00059 0.00011 139 2PX -0.00006 0.00010 0.00012 0.00040 0.00005 140 2PY -0.00002 -0.00026 0.00017 -0.00029 -0.00002 141 2PZ 0.00037 0.00014 0.00013 -0.00018 0.00016 142 3S -0.00020 -0.00002 -0.00016 0.00113 0.00013 143 3PX 0.00012 -0.00010 0.00009 0.00002 0.00009 144 3PY 0.00008 -0.00009 0.00006 -0.00014 0.00004 145 3PZ 0.00041 0.00050 0.00026 -0.00024 0.00028 146 4XX 0.00002 0.00004 0.00004 -0.00007 0.00002 147 4YY 0.00002 0.00002 -0.00003 0.00003 0.00000 148 4ZZ -0.00004 -0.00008 -0.00001 0.00000 -0.00001 149 4XY 0.00002 0.00010 0.00001 -0.00004 0.00001 150 4XZ -0.00002 -0.00001 -0.00002 0.00002 0.00000 151 4YZ 0.00002 0.00009 0.00000 -0.00009 0.00001 152 18 H 1S -0.00130 0.00016 0.00041 0.00177 0.00041 153 2S -0.00061 0.00053 0.00025 0.00071 0.00067 154 19 H 1S -0.00012 -0.00023 0.00000 0.00017 -0.00002 155 2S -0.00042 -0.00083 -0.00028 0.00005 -0.00029 156 20 H 1S -0.00023 0.00048 0.00024 -0.00001 0.00028 157 2S -0.00023 0.00102 0.00025 -0.00013 0.00010 158 21 O 1S -0.00013 -0.00024 -0.00001 0.00001 -0.00001 159 2S 0.00025 0.00047 0.00007 0.00013 -0.00003 160 2PX 0.00074 0.00252 0.00087 -0.00149 0.00036 161 2PY 0.00051 -0.00016 -0.00024 -0.00050 0.00001 162 2PZ 0.00126 0.00186 0.00054 -0.00179 0.00037 163 3S 0.00029 0.00152 -0.00019 -0.00050 0.00001 164 3PX 0.00057 0.00228 0.00059 -0.00134 0.00031 165 3PY 0.00046 -0.00020 -0.00018 -0.00030 -0.00001 166 3PZ 0.00102 0.00155 0.00056 -0.00155 0.00033 167 4XX -0.00002 -0.00012 -0.00002 0.00009 0.00000 168 4YY -0.00002 -0.00004 0.00003 0.00004 -0.00001 169 4ZZ -0.00001 0.00003 0.00002 -0.00003 0.00001 170 4XY -0.00005 -0.00008 -0.00001 0.00007 -0.00001 171 4XZ -0.00001 -0.00002 0.00000 0.00001 0.00000 172 4YZ 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 173 22 O 1S 0.00017 0.00016 -0.00005 0.00011 0.00000 174 2S -0.00051 -0.00055 0.00017 -0.00025 0.00013 175 2PX -0.00017 -0.00088 0.00094 0.00017 0.00009 176 2PY 0.00000 -0.00001 0.00031 -0.00046 -0.00005 177 2PZ 0.00057 0.00045 -0.00014 0.00175 0.00007 178 3S 0.00010 0.00027 0.00047 -0.00071 -0.00071 179 3PX 0.00019 -0.00035 0.00084 -0.00011 -0.00009 180 3PY 0.00005 0.00007 0.00030 -0.00019 -0.00017 181 3PZ 0.00055 0.00015 0.00014 0.00076 0.00036 182 4XX -0.00011 -0.00007 -0.00008 0.00020 0.00001 183 4YY 0.00002 -0.00005 0.00002 -0.00001 0.00004 184 4ZZ -0.00003 -0.00002 0.00004 -0.00007 0.00006 185 4XY 0.00001 -0.00005 0.00003 -0.00002 -0.00002 186 4XZ 0.00003 0.00000 -0.00003 -0.00005 0.00000 187 4YZ -0.00004 0.00000 -0.00003 0.00017 0.00002 188 23 H 1S 0.00009 0.00020 0.00012 -0.00031 0.00004 189 2S 0.00042 0.00041 0.00035 -0.00087 0.00013 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.05341 0.30682 48 2PX 0.00089 -0.00094 0.41188 49 2PY 0.00199 -0.00121 0.00499 0.38124 50 2PZ -0.00339 0.00249 0.00312 -0.00574 0.38896 51 3S -0.18586 0.27975 0.00648 0.00793 -0.02478 52 3PX 0.00226 -0.00385 0.18595 0.00356 -0.00071 53 3PY -0.00044 -0.00253 -0.00076 0.17352 -0.00966 54 3PZ -0.00163 0.00937 -0.00744 -0.00608 0.17988 55 4XX -0.01787 0.00019 -0.01071 -0.01029 0.01116 56 4YY -0.01551 -0.00514 -0.00056 0.01508 -0.00103 57 4ZZ -0.01630 -0.00351 0.01052 -0.00819 -0.00580 58 4XY -0.00055 0.00106 -0.01581 -0.00029 -0.00039 59 4XZ -0.00050 0.00110 0.01496 0.00054 0.01186 60 4YZ 0.00140 -0.00269 0.00004 0.00068 -0.01284 61 5 C 1S 0.01015 -0.01941 -0.00027 -0.06234 0.00369 62 2S -0.01941 0.03034 0.00113 0.12842 -0.00769 63 2PX -0.00027 0.00112 -0.00075 -0.00198 -0.00493 64 2PY 0.06234 -0.12842 0.00196 -0.31488 0.00214 65 2PZ 0.00368 -0.00767 -0.00493 -0.00209 0.00696 66 3S 0.00627 0.00956 -0.00445 0.12579 -0.00426 67 3PX -0.00051 0.00149 -0.00514 -0.00285 0.00109 68 3PY 0.01398 -0.04159 0.00013 -0.14639 -0.01478 69 3PZ 0.00321 -0.00962 0.00073 0.00209 -0.00677 70 4XX 0.00206 -0.00506 0.00024 -0.00708 0.00043 71 4YY -0.00683 0.01180 0.00037 0.00827 0.00046 72 4ZZ 0.00208 -0.00477 -0.00063 -0.00813 0.00082 73 4XY 0.00001 -0.00002 -0.01155 -0.00033 -0.00029 74 4XZ 0.00011 -0.00018 -0.00064 0.00060 -0.00059 75 4YZ 0.00032 -0.00030 -0.00043 0.00007 -0.01048 76 6 C 1S -0.00202 0.00459 0.00180 0.01024 -0.00337 77 2S 0.00420 -0.00918 -0.00336 -0.02611 0.01375 78 2PX -0.00310 0.00431 0.00565 0.00235 -0.00368 79 2PY -0.00914 0.01813 0.00361 0.03528 -0.00755 80 2PZ 0.00490 -0.01664 -0.00159 -0.03068 0.02388 81 3S 0.00385 -0.00944 -0.01294 -0.02808 -0.00622 82 3PX -0.00368 0.00480 -0.00201 0.00941 -0.01452 83 3PY -0.00396 0.00899 0.00017 0.01240 0.02514 84 3PZ 0.00182 -0.00699 0.00416 -0.02231 0.02493 85 4XX 0.00030 -0.00104 -0.00016 -0.00101 0.00235 86 4YY -0.00148 0.00319 0.00054 0.00818 -0.00101 87 4ZZ 0.00048 -0.00116 -0.00018 -0.00392 0.00006 88 4XY -0.00034 0.00074 -0.00001 0.00173 -0.00056 89 4XZ -0.00008 0.00025 -0.00082 0.00099 0.00056 90 4YZ 0.00110 -0.00199 -0.00032 -0.00724 0.00107 91 7 H 1S -0.00090 0.00147 -0.00009 0.00103 -0.00298 92 2S -0.00047 -0.00004 -0.00382 0.00098 0.00410 93 8 H 1S -0.00710 0.01561 0.01136 -0.01106 -0.03375 94 2S -0.00909 0.02151 0.02680 -0.01593 -0.06649 95 9 H 1S 0.01166 -0.02374 -0.00667 0.03133 0.03239 96 2S 0.01409 -0.02635 -0.01506 0.05916 0.06668 97 10 H 1S -0.05307 0.10305 -0.24405 -0.09283 0.06756 98 2S -0.00471 0.02008 -0.21324 -0.07582 0.05580 99 11 H 1S 0.00761 -0.02000 0.02272 -0.02939 -0.00278 100 2S 0.00792 -0.01756 0.04406 -0.05180 -0.00223 101 12 H 1S -0.00717 0.01458 0.00152 0.03618 -0.00435 102 2S -0.00907 0.01876 0.00485 0.06045 -0.01995 103 13 H 1S 0.00840 -0.02008 -0.01885 -0.02734 -0.01613 104 2S 0.01010 -0.02084 -0.03502 -0.05262 -0.02228 105 14 H 1S -0.05287 0.10195 0.18027 -0.08045 0.17916 106 2S -0.00700 0.02105 0.16496 -0.06621 0.15931 107 15 C 1S -0.00135 0.00331 -0.00010 0.00131 -0.00447 108 2S 0.00251 -0.00446 0.00034 -0.00181 0.00621 109 2PX 0.00749 -0.01643 -0.00553 -0.00836 0.02317 110 2PY 0.00026 -0.00226 -0.00294 -0.00296 -0.00041 111 2PZ 0.00676 -0.01383 -0.00340 -0.00670 0.01780 112 3S 0.00525 -0.02179 0.00053 -0.00380 0.04390 113 3PX 0.00501 -0.00780 -0.01195 -0.01243 0.01017 114 3PY 0.00098 0.00160 -0.00919 -0.00419 -0.00922 115 3PZ 0.00473 -0.01516 -0.00205 -0.00047 0.02307 116 4XX 0.00003 0.00002 0.00010 -0.00020 -0.00037 117 4YY -0.00008 0.00002 0.00039 0.00053 0.00052 118 4ZZ -0.00049 0.00104 -0.00049 0.00051 -0.00123 119 4XY -0.00020 0.00069 -0.00069 -0.00008 -0.00080 120 4XZ 0.00000 0.00019 -0.00064 -0.00001 -0.00047 121 4YZ -0.00011 0.00086 -0.00045 -0.00028 -0.00108 122 16 C 1S -0.00160 0.00237 -0.00275 0.00037 -0.00219 123 2S 0.00232 -0.00724 0.00839 0.00112 0.01167 124 2PX 0.00601 -0.01600 0.01449 -0.00147 0.01970 125 2PY -0.00138 0.00410 -0.00285 0.00184 -0.00129 126 2PZ 0.00522 -0.01806 0.01389 0.00170 0.01865 127 3S 0.00606 -0.00124 0.00166 -0.00813 -0.01871 128 3PX 0.00470 -0.01725 0.02394 -0.00042 0.03175 129 3PY -0.00098 0.01047 -0.00749 -0.00131 -0.02065 130 3PZ 0.00664 -0.00697 0.00779 -0.00013 0.00120 131 4XX -0.00063 0.00056 -0.00092 0.00003 -0.00036 132 4YY 0.00003 -0.00028 0.00017 0.00039 0.00086 133 4ZZ -0.00062 0.00051 -0.00050 0.00048 -0.00154 134 4XY 0.00037 -0.00055 -0.00007 -0.00037 0.00068 135 4XZ -0.00066 0.00101 -0.00114 -0.00007 -0.00209 136 4YZ 0.00023 -0.00046 -0.00049 -0.00025 0.00104 137 17 C 1S -0.00065 0.00136 -0.00329 -0.00005 0.00042 138 2S 0.00155 -0.00372 0.00906 -0.00032 -0.00082 139 2PX 0.00189 -0.00416 0.00785 -0.00096 -0.00237 140 2PY 0.00001 0.00040 -0.00185 0.00005 0.00246 141 2PZ 0.00280 -0.00422 0.01831 0.00432 -0.00495 142 3S 0.00356 -0.00478 0.01117 0.00019 -0.00239 143 3PX -0.00052 0.00167 -0.00735 0.00475 -0.00092 144 3PY 0.00086 -0.00110 0.00495 0.00071 0.00067 145 3PZ 0.00189 -0.00206 0.01917 0.00415 -0.00710 146 4XX -0.00032 0.00025 -0.00064 0.00036 0.00001 147 4YY -0.00006 0.00027 -0.00022 0.00026 -0.00012 148 4ZZ 0.00026 -0.00041 0.00038 -0.00035 -0.00005 149 4XY -0.00015 0.00060 -0.00009 -0.00014 -0.00029 150 4XZ -0.00001 0.00004 -0.00050 -0.00006 -0.00002 151 4YZ -0.00031 0.00062 -0.00027 -0.00019 -0.00046 152 18 H 1S 0.00045 0.00109 -0.00161 -0.00109 -0.00103 153 2S 0.00048 0.00573 -0.00506 0.00098 -0.00802 154 19 H 1S 0.00270 -0.00472 0.00803 -0.00102 -0.00060 155 2S -0.00011 -0.00129 -0.01068 -0.00204 0.00671 156 20 H 1S -0.00132 0.00099 0.00111 0.00171 -0.00124 157 2S -0.00232 0.00125 0.00626 0.00757 -0.00091 158 21 O 1S 0.00035 -0.00090 0.00001 -0.00021 0.00074 159 2S -0.00036 0.00121 -0.00059 0.00148 -0.00001 160 2PX -0.00403 0.00893 0.00209 -0.00085 -0.00993 161 2PY -0.00108 0.00204 -0.00350 0.00314 -0.00004 162 2PZ -0.00486 0.01104 -0.00418 0.00133 -0.00777 163 3S -0.00302 0.00783 0.00133 -0.00365 -0.01230 164 3PX -0.00391 0.00955 0.00212 -0.00073 -0.01197 165 3PY -0.00036 0.00118 -0.00402 0.00359 0.00176 166 3PZ -0.00478 0.00936 -0.00349 0.00254 -0.00680 167 4XX 0.00039 -0.00038 -0.00086 0.00007 0.00102 168 4YY 0.00020 -0.00039 0.00015 0.00010 0.00069 169 4ZZ 0.00013 0.00006 0.00014 0.00042 -0.00005 170 4XY 0.00012 -0.00032 -0.00016 -0.00007 0.00049 171 4XZ 0.00004 -0.00003 -0.00017 -0.00007 0.00004 172 4YZ 0.00012 -0.00006 -0.00007 -0.00019 -0.00002 173 22 O 1S -0.00055 0.00099 -0.00447 -0.00124 -0.00164 174 2S 0.00228 -0.00252 0.00961 0.00339 0.00098 175 2PX 0.00379 -0.01216 0.01821 0.00614 0.00592 176 2PY -0.00114 -0.00119 -0.00505 -0.00451 0.00075 177 2PZ 0.00311 -0.00877 0.02212 0.00844 -0.00283 178 3S -0.00116 -0.00488 0.02701 0.00436 0.01800 179 3PX 0.00096 -0.00699 0.01209 0.00447 0.00652 180 3PY -0.00085 -0.00248 0.00199 -0.00334 0.00534 181 3PZ 0.00116 -0.00346 0.01266 0.00584 -0.00686 182 4XX 0.00046 -0.00072 0.00019 0.00039 0.00000 183 4YY 0.00040 -0.00042 0.00023 -0.00003 -0.00064 184 4ZZ 0.00021 0.00056 -0.00143 -0.00010 -0.00159 185 4XY 0.00008 -0.00060 0.00078 0.00045 0.00066 186 4XZ -0.00030 0.00048 -0.00179 -0.00033 -0.00045 187 4YZ 0.00031 -0.00067 0.00146 0.00046 -0.00005 188 23 H 1S -0.00148 0.00242 -0.00372 0.00104 0.00045 189 2S -0.00291 0.00563 -0.00933 0.00522 -0.00187 51 52 53 54 55 51 3S 0.30208 52 3PX 0.00138 0.08584 53 3PY 0.00728 0.00186 0.08588 54 3PZ -0.00699 -0.00654 -0.00766 0.09074 55 4XX -0.00035 -0.00491 -0.00456 0.00529 0.00113 56 4YY -0.00514 -0.00020 0.00601 -0.00086 -0.00033 57 4ZZ -0.00015 0.00477 -0.00318 -0.00239 -0.00017 58 4XY 0.00117 -0.00724 0.00004 0.00023 0.00040 59 4XZ 0.00235 0.00665 -0.00025 0.00508 -0.00023 60 4YZ -0.00250 0.00017 0.00091 -0.00612 -0.00042 61 5 C 1S 0.00627 -0.00051 -0.01398 0.00321 0.00206 62 2S 0.00956 0.00149 0.04158 -0.00963 -0.00506 63 2PX -0.00445 -0.00514 -0.00014 0.00073 0.00024 64 2PY -0.12579 0.00284 -0.14639 -0.00207 0.00708 65 2PZ -0.00424 0.00109 0.01480 -0.00677 0.00043 66 3S -0.03255 -0.00252 0.03364 -0.00816 -0.00421 67 3PX -0.00252 -0.00533 -0.00180 0.00276 0.00048 68 3PY -0.03364 0.00180 -0.06475 -0.00906 0.00296 69 3PZ -0.00816 0.00275 0.00906 -0.00863 -0.00045 70 4XX -0.00421 0.00048 -0.00296 -0.00045 0.00013 71 4YY 0.01297 0.00018 0.00461 0.00072 -0.00014 72 4ZZ -0.00656 -0.00073 -0.00444 0.00072 0.00028 73 4XY 0.00016 -0.00535 0.00021 0.00024 0.00031 74 4XZ -0.00163 -0.00063 0.00052 -0.00015 0.00004 75 4YZ -0.00039 -0.00012 0.00009 -0.00526 -0.00030 76 6 C 1S -0.00082 -0.00043 0.00685 0.00016 -0.00043 77 2S -0.01381 -0.00408 -0.01928 0.00716 0.00105 78 2PX 0.04768 0.00897 0.00922 -0.01326 -0.00160 79 2PY 0.07650 0.00860 0.05188 -0.00333 -0.00085 80 2PZ 0.00218 0.00186 -0.01857 0.01589 -0.00002 81 3S -0.01019 -0.00772 -0.01838 -0.00339 0.00059 82 3PX 0.04237 0.00407 0.01155 -0.01371 -0.00184 83 3PY 0.02365 0.00202 0.01565 0.01143 0.00079 84 3PZ 0.01383 0.00495 -0.00894 0.01345 -0.00002 85 4XX -0.00084 -0.00010 -0.00038 0.00079 0.00012 86 4YY 0.00541 0.00059 0.00566 0.00002 -0.00023 87 4ZZ -0.00338 -0.00022 -0.00313 -0.00023 0.00006 88 4XY 0.00077 -0.00018 0.00045 -0.00014 -0.00006 89 4XZ 0.00033 -0.00058 0.00110 0.00060 0.00005 90 4YZ -0.00250 -0.00018 -0.00318 0.00055 0.00021 91 7 H 1S 0.00354 -0.00130 -0.00023 -0.00070 0.00044 92 2S -0.00168 -0.00383 -0.00067 0.00421 0.00114 93 8 H 1S 0.04176 0.00461 -0.01304 -0.02990 -0.00119 94 2S 0.05147 0.01219 -0.01570 -0.04621 -0.00276 95 9 H 1S -0.06426 -0.00613 0.00753 0.02545 -0.00156 96 2S -0.06879 -0.00960 0.01769 0.03802 -0.00043 97 10 H 1S 0.08094 -0.11186 -0.04140 0.03916 0.01149 98 2S -0.00680 -0.09432 -0.02998 0.02566 0.01043 99 11 H 1S -0.01941 0.01473 -0.01811 -0.00845 -0.00095 100 2S -0.00380 0.02327 -0.02463 -0.00581 -0.00070 101 12 H 1S 0.04599 0.00396 0.03698 -0.00020 -0.00081 102 2S 0.05206 0.00611 0.04915 -0.00659 -0.00228 103 13 H 1S -0.03335 -0.00937 -0.01272 -0.01224 0.00038 104 2S -0.03229 -0.01824 -0.02122 -0.01141 0.00188 105 14 H 1S 0.09108 0.07909 -0.04179 0.08295 0.00243 106 2S 0.01902 0.07322 -0.03399 0.07121 0.00131 107 15 C 1S 0.00485 0.00199 -0.00085 -0.00127 -0.00017 108 2S -0.00904 -0.00102 0.00100 0.00195 0.00043 109 2PX -0.04193 -0.01623 -0.00751 0.01814 0.00142 110 2PY 0.00883 -0.00246 -0.00146 -0.00012 -0.00011 111 2PZ -0.03613 -0.00600 -0.01048 0.01475 0.00137 112 3S -0.04200 -0.00318 -0.00214 0.02034 0.00139 113 3PX -0.02840 -0.01262 -0.00969 0.00942 0.00147 114 3PY 0.00534 -0.00702 -0.00077 -0.00151 0.00037 115 3PZ -0.03138 -0.00618 -0.00395 0.01530 0.00129 116 4XX -0.00109 0.00047 -0.00025 -0.00021 0.00000 117 4YY 0.00032 -0.00016 0.00050 0.00046 0.00000 118 4ZZ 0.00204 -0.00013 0.00008 -0.00077 -0.00004 119 4XY 0.00000 -0.00060 -0.00040 -0.00015 0.00007 120 4XZ -0.00124 -0.00079 -0.00020 0.00019 0.00003 121 4YZ -0.00020 0.00027 -0.00075 -0.00030 0.00007 122 16 C 1S 0.00255 -0.00447 0.00152 -0.00310 -0.00041 123 2S -0.00749 0.00430 0.00069 0.00600 0.00046 124 2PX -0.01135 0.01166 0.00822 0.00175 -0.00106 125 2PY -0.00174 -0.00524 0.00237 0.00097 -0.00006 126 2PZ -0.00089 -0.00415 0.00976 0.00683 -0.00134 127 3S 0.00820 0.00074 -0.00022 -0.00599 0.00009 128 3PX -0.00614 0.01151 0.00630 0.01038 -0.00074 129 3PY 0.01294 -0.00524 -0.00020 -0.00827 -0.00012 130 3PZ 0.00619 0.00038 0.00481 -0.00123 -0.00114 131 4XX 0.00265 -0.00163 -0.00103 0.00221 -0.00015 132 4YY -0.00173 0.00055 0.00030 -0.00003 0.00004 133 4ZZ 0.00032 0.00056 0.00096 -0.00250 0.00005 134 4XY -0.00252 -0.00074 -0.00040 0.00078 0.00009 135 4XZ 0.00127 -0.00019 -0.00011 -0.00054 -0.00012 136 4YZ -0.00140 -0.00029 -0.00086 0.00120 0.00013 137 17 C 1S 0.00215 -0.00092 -0.00061 -0.00086 -0.00002 138 2S -0.00212 0.00274 0.00100 0.00004 -0.00013 139 2PX -0.00321 0.00252 0.00027 0.00164 0.00008 140 2PY -0.00569 -0.00021 -0.00102 0.00025 0.00010 141 2PZ -0.01750 0.00966 0.00547 0.00070 -0.00011 142 3S -0.00294 0.00370 0.00052 0.00040 -0.00031 143 3PX 0.00222 -0.00300 0.00295 -0.00092 0.00023 144 3PY -0.00042 -0.00015 -0.00061 0.00171 -0.00022 145 3PZ -0.00571 0.01055 0.00459 -0.00645 -0.00043 146 4XX 0.00118 0.00002 0.00041 -0.00132 0.00004 147 4YY -0.00037 0.00006 0.00036 -0.00059 -0.00002 148 4ZZ -0.00068 -0.00030 -0.00068 0.00184 -0.00001 149 4XY 0.00087 -0.00002 -0.00095 0.00079 -0.00006 150 4XZ -0.00078 -0.00006 0.00017 -0.00014 0.00002 151 4YZ 0.00189 -0.00109 -0.00100 0.00153 -0.00005 152 18 H 1S -0.00629 0.00654 -0.00366 -0.00271 0.00098 153 2S -0.00090 0.00371 -0.00288 -0.00758 0.00068 154 19 H 1S -0.01210 0.00231 0.00034 0.00659 0.00011 155 2S -0.00942 -0.00804 -0.00286 0.01557 0.00053 156 20 H 1S 0.01425 -0.00070 0.00473 -0.00305 -0.00050 157 2S 0.01825 0.00230 0.00674 -0.00338 -0.00091 158 21 O 1S -0.00140 -0.00066 -0.00031 0.00119 0.00004 159 2S 0.00520 0.00116 0.00170 -0.00313 -0.00018 160 2PX 0.02578 0.00458 -0.00795 -0.00207 -0.00035 161 2PY 0.00373 -0.01137 0.00147 0.00663 0.00002 162 2PZ 0.01642 -0.00983 -0.00789 0.00188 -0.00015 163 3S 0.00765 0.00274 -0.00055 -0.01042 -0.00035 164 3PX 0.02367 0.00319 -0.00613 -0.00363 -0.00055 165 3PY 0.00327 -0.00885 0.00121 0.00584 0.00000 166 3PZ 0.01701 -0.00548 -0.00420 -0.00022 -0.00026 167 4XX -0.00092 -0.00070 -0.00017 0.00061 0.00007 168 4YY -0.00005 0.00042 0.00011 0.00010 0.00001 169 4ZZ 0.00064 0.00017 0.00045 0.00006 -0.00005 170 4XY -0.00066 -0.00030 0.00028 0.00015 0.00001 171 4XZ -0.00026 -0.00021 -0.00025 0.00019 0.00001 172 4YZ -0.00011 0.00039 0.00016 -0.00026 0.00000 173 22 O 1S 0.00837 -0.00231 -0.00265 0.00095 0.00014 174 2S -0.01855 0.00415 0.00504 -0.00118 -0.00029 175 2PX -0.01250 0.01345 0.01906 -0.02776 0.00093 176 2PY 0.03108 -0.01808 -0.00893 0.01362 0.00024 177 2PZ -0.02062 0.03042 0.03008 -0.04823 0.00025 178 3S -0.02749 0.01420 0.00734 0.00314 -0.00059 179 3PX -0.00875 0.01045 0.01350 -0.01961 0.00078 180 3PY 0.01879 -0.00957 -0.00610 0.01099 0.00013 181 3PZ -0.01344 0.01983 0.02006 -0.03603 0.00032 182 4XX -0.00045 0.00034 0.00079 -0.00089 -0.00003 183 4YY 0.00149 -0.00081 -0.00051 0.00054 -0.00002 184 4ZZ -0.00029 -0.00048 -0.00047 -0.00017 0.00005 185 4XY -0.00034 0.00029 0.00084 -0.00070 0.00005 186 4XZ 0.00070 -0.00073 0.00010 -0.00054 0.00002 187 4YZ -0.00141 0.00148 0.00138 -0.00194 0.00000 188 23 H 1S 0.00558 -0.00050 0.00113 -0.00515 0.00001 189 2S 0.00912 -0.00122 0.00426 -0.01009 0.00014 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00033 0.00105 58 4XY -0.00003 -0.00038 0.00096 59 4XZ -0.00007 0.00033 -0.00054 0.00130 60 4YZ 0.00025 0.00018 -0.00004 -0.00042 0.00091 61 5 C 1S -0.00683 0.00208 -0.00001 0.00011 -0.00032 62 2S 0.01180 -0.00477 0.00002 -0.00018 0.00030 63 2PX 0.00037 -0.00063 0.01155 -0.00064 0.00043 64 2PY -0.00827 0.00813 -0.00033 -0.00060 0.00007 65 2PZ 0.00046 0.00082 0.00029 -0.00059 0.01048 66 3S 0.01297 -0.00656 -0.00016 -0.00163 0.00038 67 3PX 0.00018 -0.00073 0.00535 -0.00063 0.00012 68 3PY -0.00461 0.00444 0.00020 -0.00052 0.00009 69 3PZ 0.00072 0.00072 -0.00024 -0.00015 0.00526 70 4XX -0.00014 0.00028 -0.00031 0.00004 0.00030 71 4YY -0.00006 -0.00018 0.00002 0.00013 -0.00010 72 4ZZ -0.00018 0.00011 0.00028 -0.00008 -0.00016 73 4XY -0.00002 -0.00028 0.00089 -0.00042 0.00003 74 4XZ 0.00013 -0.00008 0.00042 -0.00011 0.00036 75 4YZ 0.00010 0.00016 0.00003 -0.00036 0.00065 76 6 C 1S -0.00057 0.00018 -0.00034 0.00007 0.00151 77 2S 0.00088 -0.00091 0.00060 -0.00013 -0.00341 78 2PX -0.00257 0.00295 0.00054 0.00227 0.00257 79 2PY -0.00192 0.00150 -0.00070 0.00068 0.00453 80 2PZ 0.00053 0.00092 0.00295 0.00231 -0.00723 81 3S 0.00051 -0.00049 0.00114 0.00027 -0.00211 82 3PX -0.00138 0.00226 0.00075 0.00192 0.00124 83 3PY -0.00036 -0.00067 -0.00018 0.00021 0.00038 84 3PZ -0.00117 0.00161 0.00084 0.00237 -0.00342 85 4XX -0.00021 0.00010 -0.00020 0.00014 0.00004 86 4YY 0.00009 -0.00009 -0.00003 0.00003 0.00020 87 4ZZ 0.00022 -0.00005 0.00016 -0.00008 -0.00002 88 4XY 0.00008 -0.00001 -0.00002 0.00002 -0.00012 89 4XZ -0.00008 -0.00003 0.00028 0.00001 0.00009 90 4YZ -0.00034 0.00021 -0.00007 0.00004 0.00018 91 7 H 1S -0.00008 0.00018 0.00020 -0.00062 -0.00110 92 2S -0.00033 -0.00007 0.00068 -0.00148 -0.00253 93 8 H 1S 0.00008 -0.00017 -0.00039 0.00149 0.00084 94 2S -0.00017 0.00099 -0.00092 0.00197 0.00199 95 9 H 1S 0.00650 -0.00183 -0.00121 0.00093 0.00478 96 2S 0.00718 -0.00457 -0.00058 0.00158 0.00206 97 10 H 1S -0.00486 -0.00663 0.01023 -0.00742 -0.00360 98 2S -0.00282 -0.00647 0.00917 -0.00856 -0.00244 99 11 H 1S 0.00174 0.00161 -0.00761 0.00092 0.00178 100 2S -0.00149 0.00325 -0.00741 0.00198 0.00144 101 12 H 1S -0.00011 -0.00002 -0.00029 0.00020 0.00198 102 2S 0.00023 0.00044 -0.00036 0.00044 0.00306 103 13 H 1S 0.00276 -0.00025 0.00568 -0.00208 0.00549 104 2S -0.00032 0.00040 0.00580 -0.00284 0.00499 105 14 H 1S -0.00576 0.00363 -0.00696 0.01312 -0.00750 106 2S -0.00434 0.00445 -0.00698 0.01252 -0.00650 107 15 C 1S 0.00005 0.00010 0.00010 -0.00018 0.00019 108 2S -0.00014 -0.00004 0.00004 0.00024 0.00007 109 2PX -0.00112 0.00045 0.00026 0.00165 -0.00050 110 2PY -0.00098 0.00111 0.00047 0.00062 -0.00021 111 2PZ -0.00090 0.00048 0.00017 0.00135 -0.00023 112 3S 0.00026 -0.00033 -0.00040 0.00187 -0.00164 113 3PX -0.00079 -0.00014 0.00082 0.00007 0.00037 114 3PY -0.00090 0.00036 0.00055 -0.00044 0.00061 115 3PZ -0.00035 -0.00008 -0.00005 0.00093 -0.00080 116 4XX 0.00006 0.00003 -0.00005 -0.00004 -0.00002 117 4YY -0.00001 -0.00001 -0.00002 0.00006 0.00002 118 4ZZ -0.00001 -0.00004 0.00004 -0.00010 0.00001 119 4XY 0.00012 -0.00024 0.00000 -0.00029 0.00005 120 4XZ 0.00006 -0.00009 -0.00003 -0.00008 -0.00005 121 4YZ 0.00013 -0.00020 0.00001 -0.00030 0.00005 122 16 C 1S 0.00002 -0.00071 0.00011 -0.00081 0.00005 123 2S -0.00044 0.00039 -0.00043 0.00161 -0.00026 124 2PX -0.00241 0.00460 -0.00026 0.00572 -0.00064 125 2PY 0.00090 -0.00118 -0.00006 -0.00109 0.00024 126 2PZ -0.00246 0.00367 -0.00017 0.00603 -0.00063 127 3S -0.00193 0.00176 -0.00003 0.00100 0.00124 128 3PX -0.00187 0.00343 -0.00086 0.00534 -0.00131 129 3PY 0.00015 -0.00076 0.00052 -0.00189 0.00081 130 3PZ -0.00175 0.00268 -0.00002 0.00366 0.00021 131 4XX -0.00006 0.00024 0.00009 0.00014 -0.00006 132 4YY 0.00009 -0.00008 -0.00002 -0.00004 0.00002 133 4ZZ 0.00005 -0.00017 0.00000 -0.00017 0.00005 134 4XY -0.00006 -0.00003 0.00001 0.00001 -0.00004 135 4XZ -0.00001 0.00016 0.00005 -0.00002 0.00003 136 4YZ -0.00004 0.00000 0.00000 -0.00001 -0.00004 137 17 C 1S 0.00007 -0.00007 0.00013 -0.00031 0.00004 138 2S -0.00026 0.00031 -0.00022 0.00060 -0.00002 139 2PX -0.00029 0.00045 -0.00040 0.00058 -0.00003 140 2PY -0.00006 -0.00004 0.00023 -0.00013 -0.00015 141 2PZ 0.00016 0.00025 -0.00061 0.00055 0.00015 142 3S -0.00036 0.00070 -0.00022 0.00098 -0.00006 143 3PX 0.00004 -0.00033 -0.00002 -0.00021 0.00001 144 3PY -0.00001 0.00011 -0.00030 0.00028 -0.00003 145 3PZ 0.00024 -0.00014 -0.00032 0.00007 0.00027 146 4XX 0.00000 -0.00014 0.00004 -0.00008 0.00003 147 4YY 0.00003 -0.00003 0.00002 -0.00005 0.00002 148 4ZZ -0.00002 0.00014 -0.00004 0.00010 -0.00005 149 4XY -0.00003 0.00009 0.00003 0.00001 0.00001 150 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 151 4YZ -0.00004 0.00005 0.00003 0.00002 0.00002 152 18 H 1S 0.00039 -0.00090 -0.00011 -0.00130 0.00010 153 2S 0.00064 -0.00135 0.00020 -0.00175 0.00041 154 19 H 1S -0.00020 0.00062 -0.00045 0.00073 -0.00012 155 2S -0.00023 0.00073 -0.00022 0.00062 -0.00042 156 20 H 1S -0.00037 0.00053 0.00014 0.00044 -0.00009 157 2S -0.00020 0.00066 -0.00005 0.00083 -0.00029 158 21 O 1S -0.00004 -0.00007 -0.00020 0.00011 -0.00014 159 2S 0.00000 0.00014 0.00047 -0.00016 0.00015 160 2PX -0.00056 -0.00002 0.00080 -0.00059 0.00081 161 2PY 0.00024 -0.00066 0.00022 -0.00033 0.00016 162 2PZ -0.00030 -0.00126 0.00112 -0.00133 0.00077 163 3S 0.00020 -0.00016 0.00093 -0.00111 0.00109 164 3PX -0.00032 0.00000 0.00060 -0.00059 0.00079 165 3PY 0.00020 -0.00047 0.00006 -0.00009 -0.00008 166 3PZ -0.00007 -0.00093 0.00079 -0.00109 0.00050 167 4XX -0.00005 -0.00002 0.00004 0.00003 -0.00003 168 4YY -0.00003 0.00003 0.00000 0.00006 -0.00005 169 4ZZ 0.00001 0.00004 -0.00004 0.00004 -0.00005 170 4XY 0.00001 0.00001 -0.00002 0.00002 -0.00005 171 4XZ 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 172 4YZ 0.00005 0.00000 -0.00005 -0.00002 -0.00001 173 22 O 1S -0.00007 0.00013 0.00014 -0.00013 0.00001 174 2S 0.00012 -0.00040 -0.00034 0.00031 0.00010 175 2PX 0.00022 -0.00224 -0.00076 0.00009 0.00011 176 2PY -0.00054 -0.00010 0.00014 0.00041 -0.00023 177 2PZ 0.00078 -0.00182 -0.00109 -0.00039 0.00069 178 3S 0.00044 -0.00016 -0.00080 0.00116 -0.00073 179 3PX 0.00045 -0.00192 -0.00051 -0.00035 -0.00011 180 3PY -0.00037 0.00007 -0.00004 0.00063 -0.00034 181 3PZ 0.00083 -0.00189 -0.00072 -0.00109 0.00072 182 4XX -0.00008 0.00010 -0.00001 0.00016 0.00002 183 4YY -0.00001 0.00000 -0.00003 0.00000 0.00004 184 4ZZ 0.00006 -0.00010 0.00003 -0.00024 0.00005 185 4XY 0.00001 -0.00010 -0.00004 0.00003 -0.00002 186 4XZ -0.00002 -0.00001 0.00007 -0.00005 0.00001 187 4YZ -0.00001 -0.00001 -0.00006 0.00007 0.00002 188 23 H 1S 0.00012 -0.00060 0.00026 -0.00048 0.00011 189 2S 0.00038 -0.00132 0.00035 -0.00118 0.00027 61 62 63 64 65 61 5 C 1S 2.05092 62 2S -0.05341 0.30682 63 2PX 0.00089 -0.00094 0.41187 64 2PY -0.00199 0.00121 -0.00499 0.38125 65 2PZ -0.00338 0.00249 0.00313 0.00574 0.38896 66 3S -0.18586 0.27975 0.00648 -0.00793 -0.02478 67 3PX 0.00226 -0.00385 0.18595 -0.00356 -0.00070 68 3PY 0.00044 0.00253 0.00076 0.17353 0.00966 69 3PZ -0.00163 0.00937 -0.00744 0.00608 0.17987 70 4XX -0.01787 0.00019 -0.01071 0.01029 0.01116 71 4YY -0.01551 -0.00514 -0.00056 -0.01508 -0.00103 72 4ZZ -0.01630 -0.00351 0.01052 0.00819 -0.00581 73 4XY 0.00055 -0.00106 0.01582 -0.00029 0.00039 74 4XZ -0.00050 0.00110 0.01495 -0.00053 0.01186 75 4YZ -0.00140 0.00269 -0.00003 0.00069 0.01284 76 6 C 1S 0.01252 -0.02336 -0.01707 -0.02349 0.06432 77 2S -0.02297 0.03914 0.03371 0.04866 -0.13741 78 2PX 0.02143 -0.04298 0.00053 -0.02054 0.10106 79 2PY 0.02955 -0.05546 -0.02745 -0.03153 0.12204 80 2PZ -0.05185 0.10798 0.08297 0.11038 -0.23458 81 3S -0.00158 0.01521 0.03854 0.03619 -0.11065 82 3PX 0.00447 -0.01064 0.00012 -0.00742 0.03883 83 3PY 0.00708 -0.01664 -0.00296 -0.01297 0.01883 84 3PZ -0.00575 0.02431 0.01548 0.05084 -0.09079 85 4XX 0.00165 -0.00383 -0.00730 -0.00065 0.00545 86 4YY 0.00169 -0.00346 -0.00096 -0.00950 0.00365 87 4ZZ -0.00512 0.00885 0.00570 0.00773 0.00068 88 4XY -0.00133 0.00249 -0.00081 -0.00065 -0.00406 89 4XZ 0.00200 -0.00367 0.00911 -0.00272 0.00358 90 4YZ 0.00340 -0.00664 -0.00319 0.00439 0.00854 91 7 H 1S -0.00710 0.01561 0.01136 0.01106 -0.03375 92 2S -0.00909 0.02151 0.02681 0.01592 -0.06650 93 8 H 1S -0.00090 0.00147 -0.00009 -0.00103 -0.00298 94 2S -0.00047 -0.00005 -0.00382 -0.00098 0.00410 95 9 H 1S -0.00717 0.01458 0.00151 -0.03618 -0.00434 96 2S -0.00907 0.01876 0.00484 -0.06045 -0.01994 97 10 H 1S 0.00761 -0.02000 0.02272 0.02938 -0.00279 98 2S 0.00792 -0.01756 0.04406 0.05180 -0.00224 99 11 H 1S -0.05307 0.10305 -0.24405 0.09285 0.06753 100 2S -0.00471 0.02008 -0.21324 0.07584 0.05577 101 12 H 1S 0.01166 -0.02374 -0.00668 -0.03132 0.03240 102 2S 0.01409 -0.02635 -0.01507 -0.05915 0.06669 103 13 H 1S -0.05287 0.10195 0.18026 0.08046 0.17916 104 2S -0.00700 0.02105 0.16495 0.06623 0.15932 105 14 H 1S 0.00840 -0.02008 -0.01885 0.02734 -0.01614 106 2S 0.01010 -0.02084 -0.03502 0.05262 -0.02228 107 15 C 1S -0.00160 0.00237 -0.00275 -0.00037 -0.00219 108 2S 0.00232 -0.00724 0.00839 -0.00112 0.01167 109 2PX 0.00601 -0.01599 0.01449 0.00148 0.01969 110 2PY 0.00138 -0.00411 0.00285 0.00184 0.00129 111 2PZ 0.00521 -0.01806 0.01389 -0.00169 0.01865 112 3S 0.00606 -0.00124 0.00166 0.00813 -0.01872 113 3PX 0.00470 -0.01725 0.02394 0.00042 0.03174 114 3PY 0.00098 -0.01047 0.00749 -0.00131 0.02064 115 3PZ 0.00664 -0.00697 0.00779 0.00013 0.00120 116 4XX -0.00063 0.00056 -0.00092 -0.00003 -0.00036 117 4YY 0.00003 -0.00028 0.00017 -0.00039 0.00086 118 4ZZ -0.00062 0.00051 -0.00050 -0.00048 -0.00154 119 4XY -0.00037 0.00055 0.00007 -0.00037 -0.00068 120 4XZ -0.00066 0.00101 -0.00114 0.00007 -0.00209 121 4YZ -0.00023 0.00046 0.00049 -0.00025 -0.00104 122 16 C 1S -0.00135 0.00331 -0.00010 -0.00131 -0.00447 123 2S 0.00251 -0.00446 0.00034 0.00182 0.00621 124 2PX 0.00749 -0.01643 -0.00553 0.00836 0.02316 125 2PY -0.00026 0.00225 0.00294 -0.00296 0.00042 126 2PZ 0.00676 -0.01383 -0.00340 0.00671 0.01780 127 3S 0.00525 -0.02179 0.00052 0.00381 0.04389 128 3PX 0.00501 -0.00780 -0.01195 0.01243 0.01016 129 3PY -0.00098 -0.00160 0.00919 -0.00419 0.00923 130 3PZ 0.00472 -0.01516 -0.00205 0.00048 0.02306 131 4XX 0.00003 0.00002 0.00010 0.00020 -0.00037 132 4YY -0.00008 0.00002 0.00039 -0.00053 0.00052 133 4ZZ -0.00049 0.00104 -0.00049 -0.00051 -0.00123 134 4XY 0.00020 -0.00069 0.00069 -0.00008 0.00080 135 4XZ 0.00000 0.00019 -0.00064 0.00001 -0.00047 136 4YZ 0.00011 -0.00086 0.00045 -0.00028 0.00108 137 17 C 1S -0.00065 0.00136 -0.00329 0.00005 0.00042 138 2S 0.00155 -0.00372 0.00906 0.00032 -0.00082 139 2PX 0.00189 -0.00416 0.00785 0.00096 -0.00237 140 2PY -0.00001 -0.00040 0.00185 0.00005 -0.00246 141 2PZ 0.00280 -0.00422 0.01831 -0.00432 -0.00495 142 3S 0.00356 -0.00478 0.01116 -0.00019 -0.00239 143 3PX -0.00052 0.00167 -0.00735 -0.00475 -0.00092 144 3PY -0.00086 0.00110 -0.00495 0.00071 -0.00067 145 3PZ 0.00189 -0.00206 0.01917 -0.00416 -0.00710 146 4XX -0.00032 0.00025 -0.00064 -0.00036 0.00001 147 4YY -0.00006 0.00027 -0.00022 -0.00026 -0.00012 148 4ZZ 0.00026 -0.00041 0.00038 0.00035 -0.00005 149 4XY 0.00015 -0.00060 0.00009 -0.00014 0.00029 150 4XZ -0.00001 0.00004 -0.00050 0.00006 -0.00002 151 4YZ 0.00031 -0.00062 0.00027 -0.00019 0.00046 152 18 H 1S -0.00132 0.00099 0.00111 -0.00171 -0.00124 153 2S -0.00232 0.00125 0.00626 -0.00757 -0.00091 154 19 H 1S 0.00270 -0.00472 0.00803 0.00102 -0.00060 155 2S -0.00011 -0.00129 -0.01068 0.00204 0.00671 156 20 H 1S 0.00046 0.00109 -0.00160 0.00109 -0.00103 157 2S 0.00048 0.00573 -0.00505 -0.00098 -0.00802 158 21 O 1S -0.00055 0.00099 -0.00447 0.00124 -0.00164 159 2S 0.00228 -0.00252 0.00961 -0.00339 0.00099 160 2PX 0.00379 -0.01216 0.01821 -0.00614 0.00592 161 2PY 0.00114 0.00118 0.00505 -0.00451 -0.00075 162 2PZ 0.00311 -0.00877 0.02212 -0.00844 -0.00282 163 3S -0.00116 -0.00488 0.02701 -0.00435 0.01800 164 3PX 0.00096 -0.00699 0.01209 -0.00447 0.00652 165 3PY 0.00085 0.00248 -0.00199 -0.00334 -0.00534 166 3PZ 0.00116 -0.00346 0.01266 -0.00584 -0.00686 167 4XX 0.00046 -0.00072 0.00019 -0.00039 0.00000 168 4YY 0.00040 -0.00042 0.00023 0.00003 -0.00064 169 4ZZ 0.00021 0.00056 -0.00143 0.00010 -0.00159 170 4XY -0.00008 0.00060 -0.00078 0.00045 -0.00066 171 4XZ -0.00030 0.00048 -0.00179 0.00033 -0.00045 172 4YZ -0.00031 0.00067 -0.00146 0.00046 0.00005 173 22 O 1S 0.00035 -0.00090 0.00001 0.00021 0.00074 174 2S -0.00036 0.00121 -0.00059 -0.00149 -0.00001 175 2PX -0.00403 0.00893 0.00209 0.00085 -0.00993 176 2PY 0.00108 -0.00204 0.00350 0.00314 0.00004 177 2PZ -0.00486 0.01104 -0.00418 -0.00133 -0.00777 178 3S -0.00302 0.00783 0.00134 0.00365 -0.01230 179 3PX -0.00391 0.00955 0.00212 0.00073 -0.01197 180 3PY 0.00036 -0.00118 0.00402 0.00359 -0.00176 181 3PZ -0.00478 0.00936 -0.00349 -0.00254 -0.00680 182 4XX 0.00039 -0.00038 -0.00086 -0.00007 0.00102 183 4YY 0.00020 -0.00039 0.00015 -0.00010 0.00069 184 4ZZ 0.00013 0.00006 0.00014 -0.00042 -0.00005 185 4XY -0.00012 0.00032 0.00017 -0.00007 -0.00049 186 4XZ 0.00004 -0.00003 -0.00017 0.00007 0.00004 187 4YZ -0.00012 0.00006 0.00007 -0.00019 0.00002 188 23 H 1S -0.00148 0.00242 -0.00372 -0.00104 0.00045 189 2S -0.00291 0.00563 -0.00933 -0.00522 -0.00187 66 67 68 69 70 66 3S 0.30208 67 3PX 0.00138 0.08584 68 3PY -0.00728 -0.00186 0.08588 69 3PZ -0.00699 -0.00654 0.00766 0.09074 70 4XX -0.00035 -0.00491 0.00456 0.00529 0.00113 71 4YY -0.00513 -0.00020 -0.00601 -0.00086 -0.00033 72 4ZZ -0.00015 0.00477 0.00318 -0.00239 -0.00017 73 4XY -0.00117 0.00724 0.00004 -0.00023 -0.00040 74 4XZ 0.00235 0.00665 0.00025 0.00508 -0.00023 75 4YZ 0.00251 -0.00016 0.00092 0.00612 0.00042 76 6 C 1S 0.00258 -0.00270 -0.00571 0.01309 0.00197 77 2S 0.02396 0.01328 0.01147 -0.04403 -0.00450 78 2PX -0.09360 -0.00001 -0.01357 0.04349 0.00735 79 2PY -0.11180 -0.01602 0.00262 0.05772 0.00167 80 2PZ 0.08686 0.03733 0.05337 -0.11718 -0.00376 81 3S 0.00026 0.01152 0.00988 -0.02320 -0.00464 82 3PX -0.04852 -0.00164 -0.00132 0.01621 0.00411 83 3PY -0.02854 0.00036 -0.00475 0.00274 -0.00008 84 3PZ -0.00063 0.00753 0.02377 -0.04788 0.00009 85 4XX -0.00365 -0.00317 -0.00081 0.00129 0.00055 86 4YY -0.00684 -0.00064 -0.00362 0.00256 -0.00029 87 4ZZ 0.01172 0.00266 0.00391 -0.00033 0.00004 88 4XY 0.00382 -0.00044 0.00012 -0.00239 -0.00017 89 4XZ -0.00372 0.00422 -0.00107 0.00117 -0.00026 90 4YZ -0.00655 -0.00139 0.00183 0.00426 0.00039 91 7 H 1S 0.04176 0.00462 0.01304 -0.02990 -0.00119 92 2S 0.05147 0.01219 0.01569 -0.04621 -0.00276 93 8 H 1S 0.00354 -0.00130 0.00023 -0.00070 0.00044 94 2S -0.00168 -0.00383 0.00067 0.00421 0.00114 95 9 H 1S 0.04599 0.00396 -0.03698 -0.00019 -0.00081 96 2S 0.05206 0.00610 -0.04915 -0.00658 -0.00228 97 10 H 1S -0.01941 0.01473 0.01811 -0.00846 -0.00095 98 2S -0.00381 0.02327 0.02463 -0.00582 -0.00070 99 11 H 1S 0.08094 -0.11186 0.04141 0.03914 0.01149 100 2S -0.00680 -0.09432 0.02999 0.02565 0.01043 101 12 H 1S -0.06426 -0.00613 -0.00753 0.02545 -0.00156 102 2S -0.06879 -0.00961 -0.01768 0.03802 -0.00043 103 13 H 1S 0.09108 0.07908 0.04180 0.08295 0.00243 104 2S 0.01902 0.07322 0.03400 0.07121 0.00131 105 14 H 1S -0.03335 -0.00937 0.01272 -0.01225 0.00039 106 2S -0.03228 -0.01824 0.02122 -0.01141 0.00188 107 15 C 1S 0.00255 -0.00447 -0.00152 -0.00310 -0.00041 108 2S -0.00748 0.00430 -0.00069 0.00600 0.00046 109 2PX -0.01134 0.01166 -0.00823 0.00175 -0.00106 110 2PY 0.00173 0.00523 0.00237 -0.00097 0.00006 111 2PZ -0.00088 -0.00415 -0.00976 0.00682 -0.00134 112 3S 0.00821 0.00074 0.00022 -0.00599 0.00009 113 3PX -0.00613 0.01151 -0.00630 0.01038 -0.00074 114 3PY -0.01294 0.00524 -0.00020 0.00826 0.00012 115 3PZ 0.00620 0.00038 -0.00481 -0.00123 -0.00114 116 4XX 0.00265 -0.00163 0.00103 0.00221 -0.00015 117 4YY -0.00173 0.00055 -0.00030 -0.00003 0.00004 118 4ZZ 0.00031 0.00056 -0.00096 -0.00250 0.00005 119 4XY 0.00252 0.00074 -0.00040 -0.00078 -0.00009 120 4XZ 0.00127 -0.00019 0.00011 -0.00054 -0.00012 121 4YZ 0.00140 0.00029 -0.00086 -0.00121 -0.00013 122 16 C 1S 0.00485 0.00199 0.00085 -0.00127 -0.00017 123 2S -0.00904 -0.00102 -0.00100 0.00195 0.00043 124 2PX -0.04192 -0.01622 0.00751 0.01813 0.00142 125 2PY -0.00883 0.00246 -0.00146 0.00012 0.00011 126 2PZ -0.03612 -0.00600 0.01048 0.01474 0.00137 127 3S -0.04200 -0.00318 0.00214 0.02034 0.00139 128 3PX -0.02839 -0.01261 0.00969 0.00941 0.00147 129 3PY -0.00534 0.00701 -0.00077 0.00151 -0.00037 130 3PZ -0.03137 -0.00618 0.00395 0.01530 0.00129 131 4XX -0.00109 0.00047 0.00025 -0.00021 0.00000 132 4YY 0.00032 -0.00016 -0.00051 0.00046 0.00000 133 4ZZ 0.00204 -0.00013 -0.00008 -0.00077 -0.00004 134 4XY 0.00000 0.00060 -0.00040 0.00015 -0.00007 135 4XZ -0.00124 -0.00079 0.00020 0.00018 0.00003 136 4YZ 0.00020 -0.00027 -0.00075 0.00030 -0.00007 137 17 C 1S 0.00215 -0.00092 0.00061 -0.00086 -0.00002 138 2S -0.00212 0.00274 -0.00100 0.00004 -0.00013 139 2PX -0.00321 0.00252 -0.00027 0.00165 0.00008 140 2PY 0.00569 0.00021 -0.00102 -0.00025 -0.00010 141 2PZ -0.01749 0.00966 -0.00547 0.00070 -0.00011 142 3S -0.00294 0.00370 -0.00052 0.00040 -0.00031 143 3PX 0.00222 -0.00300 -0.00295 -0.00092 0.00023 144 3PY 0.00042 0.00015 -0.00061 -0.00171 0.00022 145 3PZ -0.00571 0.01055 -0.00459 -0.00644 -0.00043 146 4XX 0.00117 0.00002 -0.00041 -0.00132 0.00004 147 4YY -0.00037 0.00006 -0.00036 -0.00059 -0.00002 148 4ZZ -0.00068 -0.00030 0.00068 0.00184 -0.00001 149 4XY -0.00087 0.00002 -0.00095 -0.00079 0.00006 150 4XZ -0.00078 -0.00006 -0.00017 -0.00014 0.00002 151 4YZ -0.00189 0.00109 -0.00100 -0.00153 0.00005 152 18 H 1S 0.01424 -0.00070 -0.00473 -0.00305 -0.00050 153 2S 0.01825 0.00230 -0.00674 -0.00338 -0.00091 154 19 H 1S -0.01209 0.00231 -0.00034 0.00659 0.00011 155 2S -0.00941 -0.00804 0.00286 0.01557 0.00053 156 20 H 1S -0.00629 0.00654 0.00366 -0.00271 0.00098 157 2S -0.00091 0.00371 0.00287 -0.00757 0.00068 158 21 O 1S 0.00837 -0.00231 0.00265 0.00095 0.00014 159 2S -0.01855 0.00415 -0.00504 -0.00118 -0.00029 160 2PX -0.01251 0.01345 -0.01906 -0.02776 0.00093 161 2PY -0.03108 0.01809 -0.00894 -0.01363 -0.00024 162 2PZ -0.02063 0.03042 -0.03008 -0.04822 0.00025 163 3S -0.02749 0.01420 -0.00734 0.00313 -0.00059 164 3PX -0.00876 0.01045 -0.01350 -0.01961 0.00078 165 3PY -0.01879 0.00958 -0.00611 -0.01099 -0.00013 166 3PZ -0.01345 0.01983 -0.02007 -0.03602 0.00032 167 4XX -0.00045 0.00034 -0.00079 -0.00089 -0.00003 168 4YY 0.00149 -0.00081 0.00051 0.00054 -0.00002 169 4ZZ -0.00030 -0.00048 0.00047 -0.00017 0.00005 170 4XY 0.00034 -0.00029 0.00084 0.00070 -0.00005 171 4XZ 0.00070 -0.00073 -0.00010 -0.00054 0.00002 172 4YZ 0.00141 -0.00148 0.00138 0.00194 0.00000 173 22 O 1S -0.00140 -0.00066 0.00032 0.00120 0.00004 174 2S 0.00521 0.00116 -0.00170 -0.00313 -0.00018 175 2PX 0.02577 0.00458 0.00795 -0.00207 -0.00035 176 2PY -0.00374 0.01137 0.00147 -0.00662 -0.00002 177 2PZ 0.01641 -0.00983 0.00789 0.00189 -0.00015 178 3S 0.00765 0.00274 0.00055 -0.01042 -0.00035 179 3PX 0.02365 0.00319 0.00613 -0.00363 -0.00055 180 3PY -0.00328 0.00885 0.00121 -0.00583 0.00000 181 3PZ 0.01700 -0.00548 0.00420 -0.00022 -0.00026 182 4XX -0.00092 -0.00070 0.00017 0.00061 0.00007 183 4YY -0.00005 0.00042 -0.00011 0.00010 0.00001 184 4ZZ 0.00064 0.00017 -0.00045 0.00006 -0.00004 185 4XY 0.00066 0.00030 0.00028 -0.00015 -0.00001 186 4XZ -0.00026 -0.00021 0.00025 0.00019 0.00001 187 4YZ 0.00011 -0.00039 0.00016 0.00026 0.00000 188 23 H 1S 0.00557 -0.00050 -0.00113 -0.00515 0.00001 189 2S 0.00911 -0.00122 -0.00426 -0.01009 0.00014 71 72 73 74 75 71 4YY 0.00121 72 4ZZ -0.00033 0.00105 73 4XY 0.00003 0.00038 0.00096 74 4XZ -0.00007 0.00033 0.00054 0.00130 75 4YZ -0.00025 -0.00018 -0.00004 0.00042 0.00091 76 6 C 1S 0.00081 -0.00457 -0.00115 0.00264 0.00410 77 2S -0.00222 0.00848 0.00204 -0.00524 -0.00767 78 2PX 0.00072 -0.00573 0.00143 -0.00785 0.00392 79 2PY 0.00983 -0.00739 0.00103 0.00343 -0.00341 80 2PZ -0.00225 0.00104 0.00361 -0.00571 -0.00869 81 3S -0.00177 0.00861 0.00248 -0.00331 -0.00612 82 3PX 0.00125 -0.00455 0.00119 -0.00506 0.00155 83 3PY 0.00342 -0.00229 0.00060 0.00034 -0.00276 84 3PZ -0.00014 -0.00148 0.00104 -0.00512 -0.00415 85 4XX -0.00011 -0.00043 -0.00026 -0.00024 0.00030 86 4YY 0.00085 -0.00039 0.00005 0.00016 -0.00031 87 4ZZ -0.00055 0.00029 0.00009 0.00052 0.00033 88 4XY 0.00004 -0.00001 -0.00006 0.00012 -0.00008 89 4XZ 0.00019 0.00011 0.00038 0.00062 0.00002 90 4YZ -0.00020 0.00009 -0.00013 0.00011 0.00031 91 7 H 1S 0.00007 -0.00017 0.00039 0.00149 -0.00084 92 2S -0.00017 0.00099 0.00092 0.00196 -0.00199 93 8 H 1S -0.00008 0.00018 -0.00020 -0.00062 0.00110 94 2S -0.00033 -0.00007 -0.00068 -0.00148 0.00253 95 9 H 1S -0.00011 -0.00001 0.00029 0.00020 -0.00198 96 2S 0.00023 0.00044 0.00036 0.00044 -0.00306 97 10 H 1S 0.00174 0.00161 0.00761 0.00092 -0.00178 98 2S -0.00149 0.00325 0.00741 0.00198 -0.00144 99 11 H 1S -0.00486 -0.00663 -0.01023 -0.00742 0.00360 100 2S -0.00282 -0.00647 -0.00917 -0.00856 0.00244 101 12 H 1S 0.00650 -0.00183 0.00121 0.00093 -0.00479 102 2S 0.00718 -0.00457 0.00058 0.00158 -0.00206 103 13 H 1S -0.00576 0.00363 0.00696 0.01312 0.00750 104 2S -0.00434 0.00445 0.00698 0.01252 0.00650 105 14 H 1S 0.00276 -0.00025 -0.00568 -0.00207 -0.00549 106 2S -0.00032 0.00040 -0.00580 -0.00284 -0.00499 107 15 C 1S 0.00002 -0.00071 -0.00011 -0.00080 -0.00005 108 2S -0.00044 0.00039 0.00043 0.00161 0.00026 109 2PX -0.00241 0.00460 0.00026 0.00572 0.00064 110 2PY -0.00090 0.00118 -0.00006 0.00109 0.00024 111 2PZ -0.00246 0.00367 0.00017 0.00603 0.00063 112 3S -0.00193 0.00176 0.00003 0.00100 -0.00124 113 3PX -0.00187 0.00343 0.00086 0.00534 0.00131 114 3PY -0.00015 0.00076 0.00052 0.00189 0.00081 115 3PZ -0.00175 0.00268 0.00002 0.00366 -0.00021 116 4XX -0.00006 0.00024 -0.00009 0.00014 0.00006 117 4YY 0.00009 -0.00008 0.00002 -0.00004 -0.00002 118 4ZZ 0.00005 -0.00017 0.00000 -0.00017 -0.00005 119 4XY 0.00006 0.00003 0.00001 -0.00001 -0.00004 120 4XZ -0.00001 0.00016 -0.00005 -0.00002 -0.00003 121 4YZ 0.00004 0.00000 0.00000 0.00001 -0.00004 122 16 C 1S 0.00005 0.00010 -0.00010 -0.00018 -0.00019 123 2S -0.00014 -0.00004 -0.00004 0.00024 -0.00007 124 2PX -0.00112 0.00045 -0.00026 0.00165 0.00050 125 2PY 0.00098 -0.00111 0.00047 -0.00062 -0.00021 126 2PZ -0.00090 0.00048 -0.00017 0.00135 0.00023 127 3S 0.00026 -0.00033 0.00040 0.00187 0.00163 128 3PX -0.00079 -0.00014 -0.00082 0.00007 -0.00037 129 3PY 0.00090 -0.00036 0.00055 0.00044 0.00061 130 3PZ -0.00035 -0.00008 0.00005 0.00093 0.00080 131 4XX 0.00006 0.00003 0.00005 -0.00004 0.00002 132 4YY -0.00001 -0.00001 0.00002 0.00006 -0.00002 133 4ZZ -0.00001 -0.00004 -0.00004 -0.00010 -0.00001 134 4XY -0.00012 0.00024 0.00000 0.00029 0.00005 135 4XZ 0.00006 -0.00009 0.00003 -0.00008 0.00005 136 4YZ -0.00013 0.00020 0.00001 0.00030 0.00005 137 17 C 1S 0.00007 -0.00007 -0.00013 -0.00031 -0.00004 138 2S -0.00026 0.00031 0.00022 0.00060 0.00002 139 2PX -0.00029 0.00045 0.00040 0.00058 0.00003 140 2PY 0.00006 0.00004 0.00023 0.00013 -0.00015 141 2PZ 0.00016 0.00025 0.00061 0.00055 -0.00014 142 3S -0.00036 0.00070 0.00022 0.00098 0.00006 143 3PX 0.00004 -0.00033 0.00002 -0.00021 -0.00001 144 3PY 0.00001 -0.00011 -0.00030 -0.00028 -0.00003 145 3PZ 0.00024 -0.00014 0.00032 0.00007 -0.00027 146 4XX 0.00000 -0.00014 -0.00004 -0.00008 -0.00003 147 4YY 0.00003 -0.00003 -0.00002 -0.00005 -0.00002 148 4ZZ -0.00002 0.00014 0.00004 0.00010 0.00005 149 4XY 0.00003 -0.00009 0.00003 -0.00001 0.00001 150 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 151 4YZ 0.00004 -0.00005 0.00003 -0.00002 0.00002 152 18 H 1S -0.00037 0.00053 -0.00014 0.00044 0.00009 153 2S -0.00020 0.00066 0.00005 0.00083 0.00029 154 19 H 1S -0.00020 0.00062 0.00045 0.00073 0.00012 155 2S -0.00022 0.00073 0.00022 0.00062 0.00042 156 20 H 1S 0.00039 -0.00090 0.00011 -0.00130 -0.00010 157 2S 0.00064 -0.00135 -0.00020 -0.00175 -0.00041 158 21 O 1S -0.00007 0.00013 -0.00014 -0.00013 -0.00001 159 2S 0.00012 -0.00040 0.00034 0.00031 -0.00010 160 2PX 0.00022 -0.00224 0.00076 0.00009 -0.00011 161 2PY 0.00054 0.00010 0.00014 -0.00041 -0.00023 162 2PZ 0.00078 -0.00182 0.00109 -0.00040 -0.00069 163 3S 0.00044 -0.00016 0.00080 0.00116 0.00073 164 3PX 0.00045 -0.00192 0.00051 -0.00035 0.00011 165 3PY 0.00037 -0.00007 -0.00004 -0.00063 -0.00034 166 3PZ 0.00083 -0.00189 0.00072 -0.00109 -0.00072 167 4XX -0.00008 0.00010 0.00001 0.00016 -0.00002 168 4YY -0.00001 0.00000 0.00003 0.00000 -0.00004 169 4ZZ 0.00006 -0.00010 -0.00003 -0.00024 -0.00005 170 4XY -0.00001 0.00010 -0.00004 -0.00003 -0.00002 171 4XZ -0.00002 -0.00001 -0.00007 -0.00005 -0.00001 172 4YZ 0.00001 0.00001 -0.00006 -0.00007 0.00002 173 22 O 1S -0.00004 -0.00007 0.00020 0.00011 0.00014 174 2S 0.00000 0.00014 -0.00047 -0.00016 -0.00015 175 2PX -0.00056 -0.00002 -0.00080 -0.00059 -0.00081 176 2PY -0.00024 0.00066 0.00022 0.00033 0.00016 177 2PZ -0.00030 -0.00126 -0.00112 -0.00133 -0.00077 178 3S 0.00020 -0.00016 -0.00093 -0.00111 -0.00109 179 3PX -0.00032 0.00000 -0.00060 -0.00059 -0.00079 180 3PY -0.00020 0.00047 0.00006 0.00009 -0.00008 181 3PZ -0.00007 -0.00093 -0.00079 -0.00109 -0.00050 182 4XX -0.00005 -0.00002 -0.00004 0.00003 0.00003 183 4YY -0.00003 0.00003 0.00000 0.00006 0.00005 184 4ZZ 0.00001 0.00004 0.00004 0.00004 0.00005 185 4XY -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 186 4XZ 0.00001 -0.00001 0.00005 -0.00001 0.00001 187 4YZ -0.00005 0.00000 -0.00005 0.00002 -0.00001 188 23 H 1S 0.00012 -0.00060 -0.00026 -0.00048 -0.00011 189 2S 0.00038 -0.00132 -0.00035 -0.00118 -0.00027 76 77 78 79 80 76 6 C 1S 2.05499 77 2S -0.06133 0.32633 78 2PX -0.00315 0.00484 0.35438 79 2PY -0.00192 -0.00376 -0.02302 0.41151 80 2PZ 0.00214 0.00093 -0.04000 -0.00391 0.38401 81 3S -0.19781 0.29070 -0.01226 0.00351 -0.02808 82 3PX 0.00758 -0.01604 0.19638 0.01983 0.03216 83 3PY 0.00758 0.00820 -0.00466 0.13002 0.01758 84 3PZ 0.00297 -0.00462 0.04853 0.01429 0.17019 85 4XX -0.01132 -0.01296 0.00888 -0.00494 -0.00137 86 4YY -0.01838 0.00158 -0.00429 0.02195 -0.00253 87 4ZZ -0.01398 -0.00730 -0.00781 -0.01079 0.00470 88 4XY 0.00162 -0.00345 -0.00762 -0.00005 0.00415 89 4XZ 0.00249 -0.00560 -0.00453 0.00528 0.00116 90 4YZ 0.00081 -0.00153 0.00335 -0.00230 -0.01081 91 7 H 1S 0.01338 -0.02791 -0.03270 0.00422 0.03215 92 2S 0.01887 -0.03229 -0.07740 -0.00141 0.06794 93 8 H 1S -0.00753 0.01707 0.03031 -0.01511 -0.01497 94 2S -0.01234 0.02410 0.06562 -0.03045 -0.02984 95 9 H 1S -0.00252 0.00795 -0.01088 -0.00924 -0.00291 96 2S -0.00361 0.01394 -0.03434 -0.02542 -0.00578 97 10 H 1S -0.00421 0.01109 -0.01222 -0.01109 0.01093 98 2S -0.00628 0.01442 -0.02774 -0.02015 0.01336 99 11 H 1S 0.00809 -0.01963 0.02500 0.00183 -0.02345 100 2S 0.01421 -0.02688 0.08199 0.01217 -0.02899 101 12 H 1S -0.05969 0.11295 -0.02940 0.26415 -0.02266 102 2S -0.01311 0.02597 -0.00926 0.24493 -0.02200 103 13 H 1S 0.00810 -0.02346 0.00301 0.00514 -0.02613 104 2S 0.01255 -0.02989 -0.00776 0.01031 -0.05903 105 14 H 1S -0.00194 0.00810 0.00893 -0.00399 0.02444 106 2S -0.00257 0.00829 0.01197 -0.01246 0.03386 107 15 C 1S -0.00195 0.00260 0.00844 0.00428 0.00244 108 2S 0.00084 -0.01172 -0.01026 -0.00287 -0.00673 109 2PX -0.00439 0.00254 -0.10010 -0.03475 -0.05650 110 2PY 0.00057 -0.00517 -0.02521 -0.01767 -0.00963 111 2PZ -0.00772 0.01091 -0.08815 -0.02313 -0.05946 112 3S 0.01939 -0.00897 -0.03370 -0.03756 0.01772 113 3PX 0.00116 -0.00240 -0.06900 -0.02650 -0.05827 114 3PY -0.00042 -0.00592 -0.01878 0.00966 -0.01998 115 3PZ 0.00289 0.00280 -0.07192 -0.01844 -0.02544 116 4XX -0.00166 0.00291 -0.00639 -0.00236 -0.00506 117 4YY -0.00015 -0.00072 0.00200 0.00233 0.00114 118 4ZZ 0.00005 -0.00093 0.00300 0.00031 0.00308 119 4XY -0.00065 0.00175 -0.00232 0.00081 -0.00135 120 4XZ -0.00087 0.00215 -0.00444 -0.00155 -0.00101 121 4YZ -0.00069 0.00189 -0.00161 0.00050 -0.00103 122 16 C 1S -0.00096 0.00325 -0.00345 -0.00441 -0.00066 123 2S 0.00309 -0.00397 0.00801 0.00650 0.00422 124 2PX 0.00602 -0.01970 0.00550 0.00668 0.00167 125 2PY 0.00166 -0.00257 0.02186 0.01611 0.01217 126 2PZ 0.00542 -0.01607 0.01141 0.00645 0.00572 127 3S -0.00390 -0.01547 0.01234 0.04106 -0.01992 128 3PX 0.00525 -0.01582 0.01446 0.00809 0.01701 129 3PY -0.00344 0.00096 0.00299 0.01500 -0.01066 130 3PZ 0.00095 -0.01384 0.02188 0.00944 -0.00461 131 4XX -0.00015 0.00009 0.00100 -0.00028 0.00082 132 4YY 0.00008 -0.00002 -0.00030 0.00010 -0.00048 133 4ZZ -0.00011 0.00080 -0.00016 -0.00085 0.00001 134 4XY -0.00037 0.00017 -0.00560 -0.00231 -0.00325 135 4XZ 0.00016 -0.00052 0.00162 0.00076 0.00149 136 4YZ -0.00043 0.00030 -0.00505 -0.00154 -0.00330 137 17 C 1S 0.00031 0.00016 0.00231 0.00028 0.00028 138 2S -0.00014 0.00011 -0.00529 -0.00125 -0.00036 139 2PX -0.00106 0.00104 -0.00790 -0.00130 -0.00107 140 2PY -0.00029 0.00035 -0.00363 0.00068 0.00186 141 2PZ -0.00089 0.00172 0.00117 0.00103 0.00273 142 3S -0.00166 -0.00067 -0.01412 -0.00313 -0.00051 143 3PX -0.00070 -0.00066 -0.00054 0.00011 -0.00161 144 3PY 0.00010 -0.00080 0.00118 -0.00034 0.00115 145 3PZ -0.00012 0.00144 0.01063 0.00170 0.00865 146 4XX 0.00047 -0.00028 0.00261 0.00032 0.00062 147 4YY 0.00012 -0.00014 0.00035 0.00024 0.00036 148 4ZZ -0.00034 0.00032 -0.00260 -0.00051 -0.00089 149 4XY 0.00036 -0.00075 0.00234 0.00068 0.00100 150 4XZ 0.00011 -0.00015 0.00004 -0.00016 0.00005 151 4YZ 0.00050 -0.00078 0.00242 0.00047 0.00097 152 18 H 1S -0.00218 0.00570 -0.01887 -0.00820 -0.01269 153 2S -0.00428 0.00822 -0.02245 -0.01241 -0.02171 154 19 H 1S -0.00145 0.00102 -0.00985 -0.00186 -0.00338 155 2S -0.00192 0.00051 -0.01929 -0.00327 -0.01359 156 20 H 1S 0.00600 -0.01492 0.02504 0.00207 0.02148 157 2S 0.00674 -0.01323 0.02737 0.00708 0.02822 158 21 O 1S -0.00006 0.00124 -0.00404 -0.00016 0.00063 159 2S 0.00144 -0.00357 0.00922 0.00011 0.00160 160 2PX 0.00871 -0.01382 0.06019 0.01145 0.01992 161 2PY 0.00185 -0.00158 0.00860 -0.00100 0.00434 162 2PZ 0.00815 -0.00917 0.05234 0.01313 0.02773 163 3S -0.00560 -0.00093 0.01763 0.00057 -0.01791 164 3PX 0.00393 -0.01001 0.05169 0.01067 0.01445 165 3PY 0.00167 -0.00082 0.00514 -0.00137 0.00722 166 3PZ 0.00725 -0.00761 0.04914 0.01410 0.03125 167 4XX 0.00024 -0.00022 -0.00249 -0.00102 -0.00083 168 4YY 0.00041 0.00028 -0.00014 0.00053 0.00077 169 4ZZ 0.00077 -0.00013 0.00221 0.00025 0.00242 170 4XY -0.00030 0.00069 -0.00263 -0.00048 -0.00036 171 4XZ -0.00009 0.00043 -0.00078 -0.00004 -0.00006 172 4YZ -0.00035 0.00059 -0.00104 0.00015 -0.00079 173 22 O 1S -0.00022 -0.00083 0.00029 0.00057 -0.00037 174 2S -0.00033 0.00189 -0.00261 -0.00159 -0.00241 175 2PX -0.00196 0.01053 -0.00511 -0.00636 -0.00385 176 2PY -0.00012 0.00069 -0.00506 -0.00592 -0.00207 177 2PZ -0.00038 0.00618 0.01085 0.00505 0.00366 178 3S 0.00417 0.00260 0.00465 -0.00354 0.01628 179 3PX -0.00087 0.00950 -0.00799 -0.00668 -0.00036 180 3PY 0.00084 0.00063 -0.00069 -0.00534 0.00211 181 3PZ -0.00100 0.00695 0.00651 0.00313 0.00013 182 4XX 0.00013 -0.00070 0.00054 0.00032 -0.00035 183 4YY -0.00035 0.00001 -0.00039 -0.00001 -0.00100 184 4ZZ -0.00059 0.00049 -0.00161 -0.00047 -0.00143 185 4XY 0.00006 0.00032 0.00006 0.00005 0.00023 186 4XZ 0.00001 -0.00012 0.00024 0.00009 0.00015 187 4YZ 0.00000 0.00005 -0.00046 -0.00022 -0.00048 188 23 H 1S 0.00142 -0.00087 0.01077 0.00153 0.00282 189 2S 0.00191 -0.00083 0.02158 0.00370 0.00567 81 82 83 84 85 81 3S 0.30062 82 3PX -0.02130 0.12489 83 3PY -0.00563 0.00625 0.05321 84 3PZ -0.02582 0.05271 0.01514 0.09657 85 4XX -0.01129 0.00518 -0.00167 0.00075 0.00149 86 4YY 0.00386 -0.00113 0.00652 -0.00038 -0.00052 87 4ZZ -0.00678 -0.00449 -0.00330 -0.00006 0.00007 88 4XY -0.00321 -0.00319 0.00011 0.00028 0.00000 89 4XZ -0.00351 -0.00169 0.00145 -0.00063 0.00001 90 4YZ -0.00060 0.00006 -0.00162 -0.00357 0.00014 91 7 H 1S -0.05771 -0.01770 0.01040 0.00730 0.00307 92 2S -0.05898 -0.03769 0.01146 0.01284 0.00157 93 8 H 1S 0.04153 0.02562 -0.00659 -0.01358 0.00034 94 2S 0.04888 0.04371 -0.01573 -0.01524 0.00109 95 9 H 1S 0.00542 -0.01175 0.00990 -0.00326 -0.00021 96 2S 0.01443 -0.02816 0.00401 -0.00905 -0.00090 97 10 H 1S 0.01103 -0.00908 0.00455 0.00279 -0.00024 98 2S 0.01061 -0.02204 0.00342 -0.00197 -0.00114 99 11 H 1S -0.03205 0.01668 -0.00583 0.00221 0.00458 100 2S -0.04475 0.04621 0.00375 0.01692 0.00610 101 12 H 1S 0.11235 -0.00497 0.08410 -0.00407 -0.00852 102 2S 0.03320 0.01111 0.07232 0.00215 -0.00500 103 13 H 1S -0.01620 -0.00409 -0.00732 -0.02954 -0.00244 104 2S -0.01438 -0.01446 -0.00677 -0.04306 -0.00103 105 14 H 1S -0.00361 0.00076 0.00944 0.02497 0.00137 106 2S 0.00098 0.00617 0.00178 0.02866 0.00250 107 15 C 1S 0.00479 -0.00166 0.00191 0.00396 -0.00149 108 2S 0.00189 0.00231 -0.00686 -0.00722 0.00264 109 2PX 0.00879 -0.06595 -0.01521 -0.05403 0.00496 110 2PY 0.00296 -0.01543 -0.00272 -0.01962 0.00346 111 2PZ 0.03434 -0.06245 -0.01960 -0.05024 0.00291 112 3S 0.00633 -0.00810 -0.01663 -0.00659 0.00472 113 3PX 0.01131 -0.04893 -0.01406 -0.04816 0.00307 114 3PY 0.00143 -0.01365 -0.00006 -0.01789 0.00193 115 3PZ 0.01277 -0.04704 -0.01041 -0.03220 0.00247 116 4XX 0.00712 -0.00462 -0.00312 -0.00457 -0.00044 117 4YY -0.00221 0.00123 0.00109 0.00142 0.00004 118 4ZZ -0.00431 0.00194 0.00251 0.00257 0.00018 119 4XY -0.00026 -0.00166 0.00187 -0.00108 -0.00038 120 4XZ 0.00174 -0.00304 -0.00075 -0.00144 -0.00023 121 4YZ -0.00001 -0.00252 0.00115 0.00021 -0.00043 122 16 C 1S -0.00040 -0.00317 0.00096 -0.00133 -0.00050 123 2S -0.00631 0.00581 0.00158 0.00434 0.00121 124 2PX 0.01556 0.01645 -0.02124 0.00020 0.00642 125 2PY -0.00887 0.01834 0.00077 0.01980 -0.00218 126 2PZ 0.00403 0.02241 -0.01483 -0.00082 0.00551 127 3S -0.00131 0.00671 0.00008 -0.00728 0.00314 128 3PX 0.00104 0.01959 -0.01035 0.00997 0.00457 129 3PY -0.00791 -0.00144 0.00611 0.00096 -0.00247 130 3PZ 0.00823 0.02259 -0.01129 -0.00260 0.00448 131 4XX 0.00048 0.00095 -0.00073 0.00042 0.00002 132 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 133 4ZZ -0.00076 -0.00059 0.00107 -0.00012 -0.00011 134 4XY 0.00075 -0.00378 -0.00101 -0.00331 0.00023 135 4XZ 0.00094 0.00169 -0.00101 0.00148 0.00002 136 4YZ 0.00172 -0.00388 -0.00112 -0.00305 0.00021 137 17 C 1S -0.00427 0.00078 0.00191 0.00078 0.00004 138 2S 0.00569 -0.00092 -0.00097 -0.00391 0.00020 139 2PX 0.01577 -0.00104 -0.00454 -0.00865 -0.00021 140 2PY 0.00790 0.00266 0.00141 -0.00228 -0.00035 141 2PZ 0.01036 0.00060 -0.00641 0.00420 -0.00101 142 3S 0.00771 -0.00510 -0.00322 -0.00672 0.00069 143 3PX 0.00049 0.00104 0.00155 -0.00251 0.00030 144 3PY -0.00406 0.00168 0.00206 0.00054 0.00023 145 3PZ -0.00685 0.00525 0.00533 0.00992 -0.00113 146 4XX -0.00398 0.00129 0.00246 0.00156 0.00006 147 4YY -0.00117 -0.00005 0.00051 0.00071 -0.00003 148 4ZZ 0.00503 -0.00109 -0.00301 -0.00210 -0.00004 149 4XY -0.00072 0.00172 0.00061 0.00133 0.00015 150 4XZ -0.00051 -0.00013 -0.00009 0.00040 0.00006 151 4YZ -0.00382 0.00104 0.00135 0.00158 0.00024 152 18 H 1S 0.00327 -0.01991 0.00385 -0.01165 -0.00039 153 2S 0.00517 -0.02252 0.00369 -0.01651 -0.00120 154 19 H 1S 0.02157 -0.00373 -0.01273 -0.00671 -0.00017 155 2S 0.03434 -0.00894 -0.02260 -0.01662 0.00052 156 20 H 1S -0.01941 0.02450 0.00644 0.01187 0.00237 157 2S -0.02512 0.02494 0.01127 0.01827 0.00128 158 21 O 1S -0.00071 0.00229 0.00274 -0.00410 0.00035 159 2S 0.00712 -0.00370 -0.00817 0.00912 -0.00046 160 2PX -0.06013 0.03305 0.03525 0.03603 0.00293 161 2PY -0.03805 -0.01207 0.00554 0.01762 0.00031 162 2PZ -0.09378 0.02386 0.05512 0.04421 0.00201 163 3S 0.00110 -0.00861 -0.00729 0.00834 -0.00246 164 3PX -0.04691 0.02865 0.02790 0.02875 0.00148 165 3PY -0.02465 -0.00708 0.00346 0.01326 0.00033 166 3PZ -0.06964 0.02557 0.04140 0.04032 0.00128 167 4XX -0.00102 -0.00166 0.00027 -0.00089 0.00033 168 4YY 0.00234 0.00115 -0.00011 -0.00071 -0.00001 169 4ZZ 0.00016 0.00189 -0.00023 0.00145 -0.00001 170 4XY 0.00189 -0.00172 -0.00110 -0.00119 -0.00010 171 4XZ -0.00061 -0.00060 0.00050 -0.00008 0.00002 172 4YZ 0.00343 -0.00027 -0.00176 -0.00116 -0.00021 173 22 O 1S 0.00478 -0.00034 -0.00292 -0.00037 0.00005 174 2S -0.01174 -0.00062 0.00710 -0.00261 0.00009 175 2PX -0.01339 -0.00598 0.01719 -0.00465 -0.00284 176 2PY -0.01503 -0.01029 0.00351 -0.00627 0.00057 177 2PZ -0.00938 0.00676 0.01291 0.01134 -0.00300 178 3S -0.02204 0.00576 0.01075 0.01416 -0.00127 179 3PX -0.00989 -0.00764 0.01269 -0.00164 -0.00285 180 3PY -0.01202 -0.00556 0.00296 -0.00119 0.00037 181 3PZ -0.00808 0.00205 0.01200 0.00636 -0.00270 182 4XX -0.00027 0.00061 -0.00014 -0.00022 0.00027 183 4YY -0.00009 -0.00059 0.00005 -0.00109 0.00006 184 4ZZ 0.00112 -0.00155 -0.00034 -0.00116 -0.00011 185 4XY -0.00078 0.00003 0.00066 0.00012 -0.00012 186 4XZ 0.00042 0.00039 -0.00024 0.00009 0.00002 187 4YZ 0.00012 -0.00021 0.00012 -0.00030 0.00002 188 23 H 1S -0.01834 0.00437 0.01007 0.00827 0.00012 189 2S -0.02970 0.00959 0.01786 0.01474 -0.00027 86 87 88 89 90 86 4YY 0.00186 87 4ZZ -0.00073 0.00145 88 4XY -0.00013 0.00035 0.00042 89 4XZ 0.00039 -0.00006 0.00009 0.00069 90 4YZ -0.00011 -0.00004 -0.00027 -0.00008 0.00065 91 7 H 1S -0.00535 0.00632 0.00349 -0.00387 -0.00211 92 2S -0.00515 0.00695 0.00520 -0.00176 -0.00393 93 8 H 1S -0.00257 0.00002 0.00085 -0.00030 -0.00058 94 2S -0.00387 -0.00050 0.00037 -0.00117 -0.00017 95 9 H 1S 0.00086 -0.00008 -0.00059 0.00022 -0.00041 96 2S 0.00150 -0.00030 -0.00078 0.00062 -0.00057 97 10 H 1S -0.00155 0.00123 -0.00018 0.00082 0.00098 98 2S -0.00211 0.00239 -0.00041 0.00093 0.00075 99 11 H 1S -0.00287 0.00116 -0.00002 -0.00707 0.00220 100 2S -0.00199 -0.00220 -0.00147 -0.00575 0.00328 101 12 H 1S 0.01671 -0.00993 -0.00154 0.00194 -0.00170 102 2S 0.01588 -0.00874 -0.00135 0.00309 -0.00104 103 13 H 1S -0.00242 0.00811 -0.00106 0.00402 0.00144 104 2S -0.00166 0.00534 -0.00102 0.00503 0.00280 105 14 H 1S -0.00100 -0.00013 -0.00010 -0.00069 0.00105 106 2S -0.00204 -0.00038 0.00006 -0.00099 0.00117 107 15 C 1S 0.00012 -0.00031 -0.00016 -0.00082 -0.00007 108 2S -0.00134 -0.00051 0.00064 0.00233 0.00042 109 2PX -0.00229 -0.00005 0.00256 0.00541 0.00117 110 2PY -0.00230 0.00012 -0.00041 0.00262 -0.00042 111 2PZ -0.00079 -0.00138 0.00185 0.00200 0.00099 112 3S -0.00364 -0.00023 0.00142 0.00285 -0.00038 113 3PX -0.00184 0.00014 0.00135 0.00369 0.00132 114 3PY 0.00001 -0.00089 -0.00003 0.00203 0.00012 115 3PZ -0.00113 -0.00026 0.00168 0.00204 0.00000 116 4XX 0.00003 0.00011 -0.00002 -0.00022 0.00008 117 4YY 0.00015 -0.00007 0.00001 0.00004 -0.00001 118 4ZZ -0.00003 0.00003 -0.00004 0.00003 -0.00010 119 4XY 0.00013 0.00018 -0.00002 -0.00006 0.00001 120 4XZ 0.00003 0.00010 0.00009 -0.00003 0.00000 121 4YZ 0.00015 0.00011 -0.00003 -0.00023 -0.00001 122 16 C 1S -0.00011 0.00057 -0.00027 -0.00026 -0.00015 123 2S 0.00040 -0.00090 0.00041 0.00034 0.00011 124 2PX -0.00097 -0.00319 0.00142 0.00302 0.00055 125 2PY 0.00126 0.00002 0.00057 -0.00109 0.00046 126 2PZ -0.00060 -0.00255 0.00099 0.00228 0.00052 127 3S 0.00159 -0.00306 0.00029 0.00172 0.00055 128 3PX -0.00070 -0.00203 0.00087 0.00155 0.00013 129 3PY 0.00134 0.00063 0.00000 -0.00055 0.00041 130 3PZ -0.00045 -0.00256 0.00032 0.00176 0.00045 131 4XX -0.00003 -0.00003 -0.00001 0.00002 0.00004 132 4YY 0.00000 -0.00004 0.00002 0.00003 0.00001 133 4ZZ 0.00000 0.00012 -0.00007 -0.00008 -0.00007 134 4XY -0.00013 0.00002 0.00010 0.00023 0.00004 135 4XZ 0.00001 -0.00009 0.00005 -0.00002 0.00000 136 4YZ -0.00009 -0.00009 0.00009 0.00015 0.00003 137 17 C 1S 0.00013 0.00003 -0.00003 -0.00016 0.00007 138 2S -0.00018 0.00009 -0.00003 0.00059 -0.00011 139 2PX -0.00006 0.00010 -0.00012 0.00040 -0.00005 140 2PY 0.00002 0.00026 0.00017 0.00029 -0.00002 141 2PZ 0.00037 0.00014 -0.00013 -0.00018 -0.00016 142 3S -0.00020 -0.00002 0.00016 0.00112 -0.00013 143 3PX 0.00012 -0.00010 -0.00009 0.00002 -0.00009 144 3PY -0.00008 0.00009 0.00006 0.00014 0.00004 145 3PZ 0.00041 0.00050 -0.00026 -0.00024 -0.00028 146 4XX 0.00002 0.00004 -0.00004 -0.00007 -0.00002 147 4YY 0.00002 0.00002 0.00003 0.00003 0.00000 148 4ZZ -0.00004 -0.00008 0.00001 0.00000 0.00001 149 4XY -0.00002 -0.00010 0.00001 0.00004 0.00001 150 4XZ -0.00002 -0.00001 0.00002 0.00002 0.00000 151 4YZ -0.00002 -0.00009 0.00000 0.00009 0.00001 152 18 H 1S -0.00023 0.00048 -0.00024 -0.00001 -0.00028 153 2S -0.00023 0.00102 -0.00025 -0.00013 -0.00010 154 19 H 1S -0.00012 -0.00023 0.00000 0.00017 0.00002 155 2S -0.00042 -0.00083 0.00028 0.00005 0.00029 156 20 H 1S -0.00130 0.00016 -0.00041 0.00177 -0.00041 157 2S -0.00061 0.00053 -0.00025 0.00071 -0.00067 158 21 O 1S 0.00017 0.00016 0.00005 0.00011 0.00000 159 2S -0.00051 -0.00055 -0.00017 -0.00025 -0.00013 160 2PX -0.00016 -0.00088 -0.00094 0.00017 -0.00009 161 2PY 0.00000 0.00001 0.00031 0.00046 -0.00005 162 2PZ 0.00057 0.00045 0.00014 0.00175 -0.00007 163 3S 0.00010 0.00027 -0.00047 -0.00070 0.00071 164 3PX 0.00019 -0.00035 -0.00083 -0.00011 0.00009 165 3PY -0.00005 -0.00007 0.00030 0.00019 -0.00017 166 3PZ 0.00055 0.00015 -0.00014 0.00076 -0.00036 167 4XX -0.00011 -0.00007 0.00008 0.00020 -0.00001 168 4YY 0.00002 -0.00005 -0.00002 -0.00001 -0.00004 169 4ZZ -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 170 4XY -0.00001 0.00005 0.00003 0.00002 -0.00002 171 4XZ 0.00003 0.00000 0.00003 -0.00005 0.00000 172 4YZ 0.00004 0.00000 -0.00003 -0.00017 0.00002 173 22 O 1S -0.00013 -0.00024 0.00001 0.00001 0.00001 174 2S 0.00025 0.00047 -0.00007 0.00013 0.00003 175 2PX 0.00074 0.00252 -0.00087 -0.00148 -0.00036 176 2PY -0.00051 0.00016 -0.00024 0.00050 0.00001 177 2PZ 0.00126 0.00186 -0.00054 -0.00179 -0.00037 178 3S 0.00029 0.00152 0.00019 -0.00050 -0.00001 179 3PX 0.00057 0.00228 -0.00059 -0.00134 -0.00031 180 3PY -0.00046 0.00020 -0.00018 0.00030 -0.00001 181 3PZ 0.00102 0.00155 -0.00056 -0.00155 -0.00033 182 4XX -0.00002 -0.00012 0.00002 0.00009 0.00000 183 4YY -0.00002 -0.00004 -0.00003 0.00004 0.00001 184 4ZZ -0.00001 0.00003 -0.00002 -0.00003 -0.00001 185 4XY 0.00005 0.00008 -0.00001 -0.00007 -0.00001 186 4XZ -0.00001 -0.00002 0.00000 0.00001 0.00000 187 4YZ 0.00000 0.00004 -0.00001 0.00002 -0.00002 188 23 H 1S 0.00009 0.00020 -0.00012 -0.00031 -0.00004 189 2S 0.00042 0.00041 -0.00035 -0.00087 -0.00012 91 92 93 94 95 91 7 H 1S 0.21693 92 2S 0.17899 0.17164 93 8 H 1S -0.02222 -0.02568 0.21693 94 2S -0.02568 -0.03291 0.17899 0.17163 95 9 H 1S -0.00941 -0.01833 -0.02289 -0.02724 0.21714 96 2S -0.02008 -0.02682 -0.02757 -0.03410 0.17586 97 10 H 1S 0.00342 0.01033 -0.00882 -0.02288 -0.01340 98 2S 0.00712 0.01814 -0.02136 -0.03822 -0.01059 99 11 H 1S -0.00882 -0.02288 0.00342 0.01033 -0.00724 100 2S -0.02136 -0.03822 0.00712 0.01814 -0.01154 101 12 H 1S -0.02289 -0.02724 -0.00941 -0.01833 0.00159 102 2S -0.02758 -0.03410 -0.02008 -0.02682 -0.00152 103 13 H 1S -0.00034 -0.00360 -0.00063 -0.00022 -0.00529 104 2S -0.00120 -0.00328 -0.00021 -0.00044 -0.01224 105 14 H 1S -0.00063 -0.00022 -0.00034 -0.00360 -0.00897 106 2S -0.00021 -0.00044 -0.00120 -0.00327 -0.00567 107 15 C 1S -0.00015 -0.00151 -0.00005 0.00058 -0.00154 108 2S -0.00040 0.00011 -0.00019 -0.00103 0.00206 109 2PX 0.00505 0.01517 -0.00044 -0.00607 -0.00479 110 2PY 0.00069 0.00607 0.00075 0.00444 -0.00970 111 2PZ 0.00682 0.00957 -0.00028 -0.00384 -0.00401 112 3S 0.00376 0.00975 -0.00200 -0.00662 0.02037 113 3PX 0.00141 0.00671 0.00181 -0.00104 -0.00386 114 3PY -0.00192 0.00049 0.00061 0.00090 -0.01137 115 3PZ 0.01246 0.01873 -0.00424 -0.00986 -0.00076 116 4XX 0.00035 0.00029 -0.00016 -0.00018 -0.00022 117 4YY -0.00008 -0.00018 -0.00019 -0.00042 0.00017 118 4ZZ 0.00003 0.00021 -0.00006 0.00012 -0.00023 119 4XY -0.00004 0.00046 -0.00041 -0.00102 0.00116 120 4XZ -0.00002 0.00056 -0.00004 -0.00048 0.00024 121 4YZ 0.00023 0.00024 -0.00040 -0.00077 0.00057 122 16 C 1S -0.00005 0.00058 -0.00015 -0.00151 0.00408 123 2S -0.00019 -0.00103 -0.00040 0.00011 -0.00634 124 2PX -0.00044 -0.00606 0.00505 0.01516 -0.01727 125 2PY -0.00075 -0.00444 -0.00069 -0.00607 0.01446 126 2PZ -0.00028 -0.00384 0.00682 0.00957 -0.00486 127 3S -0.00200 -0.00661 0.00376 0.00975 -0.02950 128 3PX 0.00181 -0.00104 0.00141 0.00671 -0.01403 129 3PY -0.00061 -0.00090 0.00192 -0.00048 -0.00486 130 3PZ -0.00424 -0.00986 0.01246 0.01872 -0.00815 131 4XX -0.00016 -0.00018 0.00035 0.00029 0.00033 132 4YY -0.00019 -0.00042 -0.00008 -0.00018 0.00113 133 4ZZ -0.00006 0.00012 0.00003 0.00021 -0.00055 134 4XY 0.00041 0.00103 0.00004 -0.00046 -0.00137 135 4XZ -0.00004 -0.00048 -0.00002 0.00056 0.00012 136 4YZ 0.00040 0.00077 -0.00023 -0.00024 -0.00127 137 17 C 1S 0.00003 -0.00020 0.00003 -0.00020 0.00003 138 2S 0.00031 0.00145 0.00031 0.00145 -0.00057 139 2PX 0.00016 0.00178 0.00016 0.00178 0.00048 140 2PY 0.00010 0.00108 -0.00010 -0.00108 -0.00079 141 2PZ 0.00117 0.00026 0.00117 0.00026 0.00233 142 3S 0.00014 0.00175 0.00014 0.00175 -0.00148 143 3PX -0.00114 -0.00061 -0.00114 -0.00061 0.00031 144 3PY -0.00068 -0.00008 0.00068 0.00008 0.00086 145 3PZ 0.00049 0.00033 0.00049 0.00033 0.00146 146 4XX -0.00009 -0.00015 -0.00009 -0.00015 -0.00016 147 4YY -0.00008 -0.00005 -0.00008 -0.00005 0.00008 148 4ZZ 0.00028 0.00025 0.00028 0.00025 0.00006 149 4XY -0.00019 -0.00050 0.00019 0.00050 0.00003 150 4XZ 0.00003 0.00001 0.00003 0.00001 -0.00021 151 4YZ -0.00017 -0.00019 0.00017 0.00019 0.00029 152 18 H 1S 0.00096 0.00362 -0.00193 -0.00036 -0.00805 153 2S -0.00010 0.00234 0.00431 0.00495 -0.00435 154 19 H 1S 0.00108 0.00093 0.00108 0.00093 0.00045 155 2S 0.00129 0.00051 0.00129 0.00051 0.00001 156 20 H 1S -0.00193 -0.00036 0.00095 0.00362 -0.00202 157 2S 0.00431 0.00495 -0.00010 0.00234 -0.00285 158 21 O 1S 0.00019 0.00148 -0.00010 -0.00077 0.00027 159 2S 0.00028 -0.00270 0.00005 0.00190 -0.00065 160 2PX -0.00315 -0.00742 0.00034 0.00462 0.00042 161 2PY 0.00017 0.00121 -0.00008 -0.00423 0.00414 162 2PZ -0.00406 -0.00152 -0.00141 -0.00297 0.00615 163 3S -0.00398 -0.00955 0.00235 0.00493 -0.00284 164 3PX -0.00455 -0.00836 0.00114 0.00490 0.00000 165 3PY 0.00079 0.00169 -0.00027 -0.00317 0.00403 166 3PZ -0.00269 -0.00184 -0.00126 -0.00197 0.00529 167 4XX 0.00028 0.00063 -0.00010 -0.00028 -0.00014 168 4YY 0.00012 0.00018 -0.00015 0.00000 0.00004 169 4ZZ 0.00003 -0.00002 0.00007 0.00022 0.00006 170 4XY 0.00020 0.00051 -0.00012 -0.00030 -0.00017 171 4XZ 0.00012 0.00021 -0.00005 -0.00015 0.00000 172 4YZ -0.00002 -0.00026 -0.00001 -0.00001 0.00008 173 22 O 1S -0.00010 -0.00077 0.00019 0.00148 0.00030 174 2S 0.00005 0.00190 0.00028 -0.00270 -0.00116 175 2PX 0.00034 0.00462 -0.00315 -0.00741 -0.00314 176 2PY 0.00008 0.00423 -0.00017 -0.00120 0.00246 177 2PZ -0.00141 -0.00298 -0.00406 -0.00151 -0.00083 178 3S 0.00235 0.00493 -0.00398 -0.00955 0.00162 179 3PX 0.00114 0.00489 -0.00455 -0.00836 -0.00071 180 3PY 0.00027 0.00317 -0.00079 -0.00169 0.00217 181 3PZ -0.00126 -0.00198 -0.00269 -0.00184 0.00107 182 4XX -0.00010 -0.00028 0.00028 0.00063 -0.00078 183 4YY -0.00015 0.00000 0.00012 0.00018 0.00045 184 4ZZ 0.00007 0.00022 0.00003 -0.00002 -0.00011 185 4XY 0.00012 0.00030 -0.00020 -0.00051 -0.00008 186 4XZ -0.00005 -0.00015 0.00012 0.00021 0.00013 187 4YZ 0.00001 0.00001 0.00002 0.00026 -0.00054 188 23 H 1S -0.00069 -0.00122 -0.00069 -0.00122 -0.00050 189 2S -0.00181 -0.00266 -0.00181 -0.00266 0.00055 96 97 98 99 100 96 2S 0.16496 97 10 H 1S -0.00728 0.21593 98 2S -0.00004 0.16994 0.16628 99 11 H 1S -0.01829 -0.02780 -0.03451 0.21593 100 2S -0.02512 -0.03451 -0.04555 0.16994 0.16628 101 12 H 1S -0.00152 -0.00724 -0.01154 -0.01340 -0.01059 102 2S -0.00431 -0.01829 -0.02512 -0.00728 -0.00004 103 13 H 1S -0.01306 0.01701 0.03244 -0.02500 -0.05357 104 2S -0.01808 0.03048 0.04130 -0.05205 -0.06142 105 14 H 1S -0.00497 -0.02500 -0.05357 0.01701 0.03245 106 2S -0.00227 -0.05205 -0.06142 0.03048 0.04131 107 15 C 1S -0.00261 0.00009 -0.00157 0.00211 0.00286 108 2S 0.00377 0.00017 0.00337 -0.00547 -0.00626 109 2PX 0.00464 0.00264 -0.00525 -0.01758 -0.01629 110 2PY -0.01643 0.00031 -0.00814 -0.00282 -0.00554 111 2PZ 0.00639 0.00232 -0.00186 -0.01902 -0.03806 112 3S 0.02623 0.00046 0.00730 -0.00477 -0.01426 113 3PX 0.00368 0.00974 0.00638 -0.02014 -0.02388 114 3PY -0.01246 0.00532 -0.00234 -0.00649 -0.00532 115 3PZ 0.00671 0.00139 0.00015 -0.01303 -0.02557 116 4XX 0.00028 0.00007 0.00073 -0.00031 -0.00458 117 4YY 0.00015 -0.00031 -0.00071 0.00002 0.00153 118 4ZZ -0.00083 0.00031 0.00002 0.00078 0.00305 119 4XY 0.00147 0.00088 0.00118 -0.00019 -0.00009 120 4XZ 0.00089 0.00045 0.00037 0.00020 -0.00037 121 4YZ 0.00104 0.00090 0.00185 -0.00044 0.00013 122 16 C 1S 0.00292 0.00211 0.00286 0.00009 -0.00157 123 2S -0.00297 -0.00547 -0.00626 0.00017 0.00337 124 2PX -0.02259 -0.01758 -0.01629 0.00264 -0.00526 125 2PY 0.01733 0.00282 0.00553 -0.00031 0.00814 126 2PZ -0.01181 -0.01902 -0.03805 0.00232 -0.00186 127 3S -0.02847 -0.00477 -0.01425 0.00046 0.00730 128 3PX -0.01789 -0.02014 -0.02387 0.00973 0.00637 129 3PY -0.00477 0.00649 0.00532 -0.00531 0.00234 130 3PZ -0.01338 -0.01302 -0.02556 0.00139 0.00015 131 4XX -0.00067 -0.00031 -0.00458 0.00007 0.00073 132 4YY 0.00161 0.00002 0.00153 -0.00031 -0.00071 133 4ZZ -0.00050 0.00078 0.00305 0.00031 0.00002 134 4XY -0.00017 0.00019 0.00010 -0.00088 -0.00118 135 4XZ -0.00046 0.00020 -0.00037 0.00045 0.00037 136 4YZ -0.00062 0.00044 -0.00013 -0.00090 -0.00185 137 17 C 1S 0.00032 0.00189 0.00272 0.00189 0.00272 138 2S -0.00251 -0.00550 -0.00660 -0.00550 -0.00661 139 2PX -0.00236 -0.00397 -0.00748 -0.00397 -0.00748 140 2PY 0.00311 0.00120 0.00478 -0.00120 -0.00478 141 2PZ 0.00527 -0.00842 -0.00090 -0.00842 -0.00090 142 3S -0.00319 -0.00813 -0.01072 -0.00813 -0.01072 143 3PX -0.00078 0.00445 0.00292 0.00445 0.00292 144 3PY 0.00100 -0.00431 -0.00729 0.00431 0.00729 145 3PZ 0.00219 -0.00991 0.00070 -0.00991 0.00070 146 4XX -0.00032 0.00060 0.00160 0.00060 0.00160 147 4YY 0.00021 0.00010 0.00112 0.00010 0.00112 148 4ZZ 0.00022 -0.00049 -0.00256 -0.00049 -0.00256 149 4XY -0.00011 -0.00027 -0.00147 0.00027 0.00147 150 4XZ 0.00000 0.00039 0.00094 0.00039 0.00094 151 4YZ -0.00036 -0.00016 -0.00313 0.00016 0.00313 152 18 H 1S -0.00416 0.00507 0.01533 -0.00257 -0.00622 153 2S -0.00116 0.00721 0.01714 -0.00698 -0.01089 154 19 H 1S 0.00163 -0.00401 -0.00757 -0.00401 -0.00757 155 2S 0.00218 0.00596 -0.00842 0.00596 -0.00843 156 20 H 1S -0.00894 -0.00257 -0.00622 0.00507 0.01533 157 2S -0.01063 -0.00697 -0.01089 0.00721 0.01713 158 21 O 1S 0.00064 -0.00029 -0.00186 0.00247 -0.00390 159 2S -0.00182 0.00059 0.00405 -0.00571 0.00520 160 2PX -0.00852 0.00035 -0.00766 -0.00293 0.03406 161 2PY 0.00308 0.00238 -0.00835 -0.00146 0.03724 162 2PZ 0.00134 0.00405 -0.00691 -0.00480 0.06462 163 3S -0.00272 0.00244 0.01126 -0.01333 0.00937 164 3PX -0.00714 -0.00061 -0.00768 0.00015 0.02980 165 3PY 0.00308 0.00185 -0.00726 0.00175 0.02632 166 3PZ 0.00040 0.00295 -0.00401 -0.00079 0.04875 167 4XX 0.00008 0.00050 0.00018 -0.00054 0.00006 168 4YY -0.00003 -0.00015 0.00006 -0.00055 -0.00276 169 4ZZ -0.00024 -0.00026 -0.00050 0.00098 0.00098 170 4XY 0.00002 0.00004 0.00018 0.00014 -0.00087 171 4XZ 0.00006 0.00001 -0.00030 0.00117 0.00114 172 4YZ 0.00028 0.00004 0.00058 0.00064 -0.00220 173 22 O 1S -0.00252 0.00247 -0.00390 -0.00029 -0.00186 174 2S 0.00539 -0.00571 0.00520 0.00059 0.00405 175 2PX 0.00053 -0.00293 0.03405 0.00035 -0.00766 176 2PY -0.00904 0.00146 -0.03722 -0.00238 0.00835 177 2PZ -0.00038 -0.00480 0.06462 0.00406 -0.00691 178 3S 0.01045 -0.01333 0.00937 0.00244 0.01126 179 3PX 0.00212 0.00015 0.02980 -0.00061 -0.00767 180 3PY -0.00531 -0.00175 -0.02631 -0.00185 0.00726 181 3PZ 0.00269 -0.00079 0.04875 0.00295 -0.00401 182 4XX -0.00088 -0.00054 0.00006 0.00050 0.00018 183 4YY -0.00030 -0.00055 -0.00276 -0.00015 0.00006 184 4ZZ 0.00018 0.00098 0.00098 -0.00026 -0.00050 185 4XY 0.00009 -0.00014 0.00087 -0.00004 -0.00018 186 4XZ -0.00014 0.00117 0.00114 0.00001 -0.00030 187 4YZ -0.00048 -0.00064 0.00220 -0.00004 -0.00058 188 23 H 1S -0.00051 0.00266 0.00727 0.00266 0.00727 189 2S 0.00035 0.00702 0.01618 0.00702 0.01619 101 102 103 104 105 101 12 H 1S 0.21713 102 2S 0.17586 0.16496 103 13 H 1S -0.00897 -0.00497 0.21529 104 2S -0.00567 -0.00227 0.17308 0.15894 105 14 H 1S -0.00529 -0.01306 -0.03157 -0.03522 0.21529 106 2S -0.01224 -0.01808 -0.03522 -0.03753 0.17308 107 15 C 1S 0.00408 0.00292 -0.00263 -0.00281 -0.00124 108 2S -0.00634 -0.00297 0.00805 0.01140 0.00104 109 2PX -0.01726 -0.02259 0.02531 0.05156 0.00605 110 2PY -0.01446 -0.01732 0.00457 0.00982 0.00206 111 2PZ -0.00486 -0.01181 0.02413 0.05074 0.00384 112 3S -0.02949 -0.02846 -0.00338 0.00315 0.01568 113 3PX -0.01402 -0.01789 0.03165 0.05085 -0.00285 114 3PY 0.00485 0.00477 0.01292 0.02065 -0.00665 115 3PZ -0.00815 -0.01338 0.01169 0.02778 0.00496 116 4XX 0.00033 -0.00067 0.00042 0.00044 -0.00012 117 4YY 0.00113 0.00161 -0.00006 -0.00015 0.00033 118 4ZZ -0.00055 -0.00050 -0.00121 -0.00139 -0.00055 119 4XY 0.00137 0.00017 -0.00009 -0.00071 -0.00128 120 4XZ 0.00012 -0.00046 -0.00067 -0.00051 -0.00051 121 4YZ 0.00127 0.00062 -0.00002 -0.00017 -0.00126 122 16 C 1S -0.00154 -0.00261 -0.00124 -0.00321 -0.00263 123 2S 0.00206 0.00376 0.00104 0.00341 0.00805 124 2PX -0.00479 0.00464 0.00605 0.02198 0.02531 125 2PY 0.00970 0.01643 -0.00206 -0.00740 -0.00457 126 2PZ -0.00401 0.00638 0.00384 0.01342 0.02413 127 3S 0.02037 0.02622 0.01568 0.02780 -0.00337 128 3PX -0.00386 0.00368 -0.00285 0.00369 0.03165 129 3PY 0.01136 0.01246 0.00665 0.00430 -0.01293 130 3PZ -0.00076 0.00671 0.00496 0.01379 0.01169 131 4XX -0.00022 0.00028 -0.00012 0.00000 0.00042 132 4YY 0.00017 0.00015 0.00033 0.00033 -0.00006 133 4ZZ -0.00023 -0.00083 -0.00055 -0.00111 -0.00121 134 4XY -0.00116 -0.00147 0.00128 0.00256 0.00009 135 4XZ 0.00024 0.00089 -0.00051 -0.00036 -0.00067 136 4YZ -0.00057 -0.00104 0.00126 0.00282 0.00002 137 17 C 1S 0.00003 0.00032 -0.00112 -0.00173 -0.00112 138 2S -0.00057 -0.00251 0.00309 0.00488 0.00309 139 2PX 0.00048 -0.00236 0.00252 0.00483 0.00252 140 2PY 0.00079 -0.00311 -0.00028 -0.00067 0.00028 141 2PZ 0.00233 0.00527 0.00308 0.00345 0.00308 142 3S -0.00148 -0.00319 0.00385 0.00721 0.00385 143 3PX 0.00031 -0.00078 -0.00343 -0.00266 -0.00343 144 3PY -0.00086 -0.00100 -0.00247 -0.00303 0.00247 145 3PZ 0.00146 0.00219 0.00142 -0.00121 0.00142 146 4XX -0.00016 -0.00032 -0.00055 -0.00102 -0.00055 147 4YY 0.00008 0.00021 -0.00024 -0.00017 -0.00024 148 4ZZ 0.00006 0.00022 0.00047 0.00083 0.00047 149 4XY -0.00003 0.00011 -0.00017 0.00030 0.00017 150 4XZ -0.00021 0.00000 -0.00018 0.00000 -0.00018 151 4YZ -0.00029 0.00036 -0.00005 0.00052 0.00005 152 18 H 1S -0.00202 -0.00894 0.00248 0.00447 -0.00511 153 2S -0.00285 -0.01063 0.00465 0.00591 -0.00978 154 19 H 1S 0.00045 0.00163 0.00355 0.00647 0.00355 155 2S 0.00001 0.00218 0.00220 0.00728 0.00219 156 20 H 1S -0.00805 -0.00416 -0.00511 -0.01065 0.00248 157 2S -0.00435 -0.00116 -0.00977 -0.01718 0.00465 158 21 O 1S 0.00030 -0.00252 -0.00177 -0.00270 0.00058 159 2S -0.00116 0.00539 0.00218 0.00417 -0.00069 160 2PX -0.00314 0.00053 0.00116 0.00434 -0.00313 161 2PY -0.00246 0.00903 -0.00041 0.00207 -0.00275 162 2PZ -0.00082 -0.00038 -0.00144 0.00443 -0.00692 163 3S 0.00162 0.01044 0.01641 0.01705 -0.00618 164 3PX -0.00071 0.00212 0.00080 0.00079 -0.00336 165 3PY -0.00216 0.00531 -0.00446 -0.00283 -0.00131 166 3PZ 0.00107 0.00269 -0.00561 -0.00444 -0.00539 167 4XX -0.00078 -0.00088 0.00021 0.00130 0.00001 168 4YY 0.00045 -0.00030 -0.00032 -0.00042 0.00039 169 4ZZ -0.00011 0.00018 -0.00157 -0.00217 0.00029 170 4XY 0.00008 -0.00009 -0.00023 -0.00037 0.00021 171 4XZ 0.00013 -0.00014 -0.00065 -0.00047 0.00001 172 4YZ 0.00054 0.00048 -0.00028 -0.00097 -0.00001 173 22 O 1S 0.00027 0.00064 0.00058 0.00121 -0.00177 174 2S -0.00065 -0.00182 -0.00069 -0.00104 0.00218 175 2PX 0.00042 -0.00852 -0.00313 -0.01764 0.00116 176 2PY -0.00413 -0.00308 0.00275 0.00414 0.00041 177 2PZ 0.00615 0.00134 -0.00692 -0.02057 -0.00143 178 3S -0.00284 -0.00272 -0.00617 -0.01247 0.01641 179 3PX 0.00000 -0.00714 -0.00336 -0.01545 0.00081 180 3PY -0.00403 -0.00308 0.00131 0.00143 0.00446 181 3PZ 0.00529 0.00040 -0.00539 -0.01639 -0.00561 182 4XX -0.00014 0.00008 0.00001 0.00042 0.00021 183 4YY 0.00004 -0.00003 0.00039 0.00062 -0.00032 184 4ZZ 0.00006 -0.00024 0.00029 0.00048 -0.00157 185 4XY 0.00017 -0.00002 -0.00021 -0.00079 0.00023 186 4XZ 0.00000 0.00006 0.00001 0.00008 -0.00065 187 4YZ -0.00008 -0.00028 0.00001 -0.00007 0.00028 188 23 H 1S -0.00049 -0.00051 -0.00241 -0.00501 -0.00241 189 2S 0.00055 0.00036 -0.00705 -0.01207 -0.00705 106 107 108 109 110 106 2S 0.15894 107 15 C 1S -0.00321 2.05255 108 2S 0.00341 -0.06339 0.33288 109 2PX 0.02198 -0.01203 0.01861 0.34621 110 2PY 0.00740 0.00506 -0.01303 0.04015 0.43070 111 2PZ 0.01342 0.01511 -0.02721 0.02220 -0.02892 112 3S 0.02780 -0.17203 0.27248 0.09834 0.01737 113 3PX 0.00369 -0.01878 0.03665 0.16688 0.03759 114 3PY -0.00430 0.00736 -0.00397 0.05104 0.12293 115 3PZ 0.01380 0.00256 -0.01650 0.08140 0.01243 116 4XX 0.00000 -0.01177 -0.01308 -0.01163 0.00701 117 4YY 0.00033 -0.01725 -0.00102 0.00623 -0.01259 118 4ZZ -0.00110 -0.01571 -0.00410 0.00185 0.01309 119 4XY -0.00256 -0.00020 0.00034 0.00113 -0.00496 120 4XZ -0.00036 0.00345 -0.00809 0.01110 -0.00916 121 4YZ -0.00282 0.00424 -0.00860 -0.01262 -0.00768 122 16 C 1S -0.00281 0.01947 -0.04084 -0.01342 0.08014 123 2S 0.01140 -0.04084 0.07591 0.02567 -0.16580 124 2PX 0.05156 -0.01341 0.02566 0.16092 0.01947 125 2PY -0.00981 -0.08014 0.16581 -0.01944 -0.32465 126 2PZ 0.05074 -0.01089 0.01980 0.09935 0.03390 127 3S 0.00316 0.00180 0.02807 0.06626 -0.12944 128 3PX 0.05086 -0.00344 0.00367 0.09437 0.01942 129 3PY -0.02065 -0.00105 0.01886 -0.02433 -0.10079 130 3PZ 0.02778 -0.00661 0.01818 0.06393 0.03852 131 4XX 0.00044 0.00325 -0.00759 0.00048 0.01313 132 4YY -0.00015 -0.00653 0.01193 -0.00092 -0.00799 133 4ZZ -0.00139 0.00346 -0.00793 -0.00233 0.01007 134 4XY 0.00070 -0.00007 0.00037 0.01259 0.00563 135 4XZ -0.00051 -0.00133 0.00307 0.00017 -0.00448 136 4YZ 0.00017 0.00081 -0.00172 0.00512 -0.00037 137 17 C 1S -0.00173 -0.00316 0.00630 -0.00913 -0.01013 138 2S 0.00488 0.00672 -0.01756 0.02192 0.03219 139 2PX 0.00483 0.01114 -0.02806 0.02080 0.01616 140 2PY 0.00067 0.00217 -0.00474 0.03530 -0.02090 141 2PZ 0.00345 -0.00866 0.02121 -0.03431 -0.02128 142 3S 0.00721 0.00988 -0.01226 0.04433 0.05398 143 3PX -0.00266 0.00779 -0.01318 0.01209 0.01701 144 3PY 0.00303 0.00139 -0.00393 0.03155 -0.00045 145 3PZ -0.00121 -0.00626 0.01180 -0.03279 -0.02176 146 4XX -0.00102 -0.00162 0.00400 -0.00735 0.00167 147 4YY -0.00017 0.00217 -0.00464 0.00888 -0.00517 148 4ZZ 0.00083 -0.00094 0.00176 -0.00479 0.00206 149 4XY -0.00030 -0.00103 0.00239 -0.00015 -0.00067 150 4XZ 0.00000 0.00005 -0.00046 0.00443 0.00026 151 4YZ -0.00052 0.00000 0.00012 0.00418 0.00250 152 18 H 1S -0.01065 0.01654 -0.03648 -0.00832 0.04030 153 2S -0.01718 0.02040 -0.04063 -0.02370 0.06419 154 19 H 1S 0.00647 -0.00290 0.00541 -0.00916 0.00538 155 2S 0.00728 -0.00329 0.00506 0.00164 0.00259 156 20 H 1S 0.00447 -0.06820 0.13566 0.06571 0.16919 157 2S 0.00591 -0.02048 0.04650 0.03957 0.13843 158 21 O 1S 0.00121 0.00537 -0.00687 0.02953 -0.00841 159 2S -0.00104 -0.00988 0.01073 -0.06593 0.03095 160 2PX -0.01765 -0.05683 0.12360 -0.16690 0.10828 161 2PY -0.00414 0.02549 -0.05167 0.09862 -0.03175 162 2PZ -0.02057 0.03477 -0.06520 0.17837 -0.07012 163 3S -0.01247 0.01403 -0.02640 -0.06857 -0.04042 164 3PX -0.01545 -0.02658 0.06226 -0.10152 0.05729 165 3PY -0.00143 0.01946 -0.03879 0.07144 -0.02508 166 3PZ -0.01639 0.01512 -0.02656 0.08268 -0.04075 167 4XX 0.00042 -0.00369 0.00604 0.00642 0.00823 168 4YY 0.00062 -0.00126 0.00120 -0.00465 0.00050 169 4ZZ 0.00048 -0.00089 0.00060 -0.00146 0.00487 170 4XY 0.00079 0.00464 -0.00907 0.00889 0.00340 171 4XZ 0.00008 0.00489 -0.00780 0.00431 -0.00310 172 4YZ 0.00007 -0.00277 0.00505 -0.01130 -0.00410 173 22 O 1S -0.00269 -0.00177 0.00495 -0.00445 -0.00162 174 2S 0.00416 0.00716 -0.01548 0.01396 0.01726 175 2PX 0.00434 0.01256 -0.02727 -0.07076 0.03231 176 2PY -0.00206 0.02271 -0.05458 0.02753 0.05833 177 2PZ 0.00443 0.00199 -0.00189 -0.04869 -0.05123 178 3S 0.01705 -0.00338 -0.00397 0.01643 -0.03057 179 3PX 0.00079 0.00941 -0.02046 -0.05943 0.01728 180 3PY 0.00283 0.01410 -0.03728 0.01911 0.03996 181 3PZ -0.00444 0.00235 -0.00388 -0.04772 -0.04115 182 4XX 0.00130 0.00027 0.00014 0.00368 0.00416 183 4YY -0.00042 0.00139 -0.00234 0.00091 0.00258 184 4ZZ -0.00217 0.00102 -0.00120 -0.00256 0.00250 185 4XY 0.00037 -0.00070 0.00154 -0.00303 -0.00608 186 4XZ -0.00047 0.00006 -0.00020 0.00117 0.00136 187 4YZ 0.00097 0.00092 -0.00213 0.00170 0.00473 188 23 H 1S -0.00501 -0.00481 0.01264 -0.02124 0.00579 189 2S -0.01207 -0.00436 0.01309 -0.04172 -0.00555 111 112 113 114 115 111 2PZ 0.37882 112 3S -0.02416 0.30239 113 3PX 0.08370 0.06511 0.10753 114 3PY 0.01636 -0.00109 0.03278 0.05313 115 3PZ 0.16316 0.01249 0.06592 0.02382 0.09325 116 4XX 0.01131 -0.01110 -0.00269 0.00135 0.00336 117 4YY -0.00557 -0.00003 -0.00019 -0.00171 -0.00081 118 4ZZ -0.00482 -0.00313 0.00075 0.00225 -0.00239 119 4XY -0.01133 0.00070 -0.00125 -0.00301 -0.00445 120 4XZ -0.00702 -0.00262 0.00148 -0.00128 0.00020 121 4YZ 0.00937 -0.01358 -0.00464 -0.00212 0.00057 122 16 C 1S -0.01091 0.00180 -0.00344 0.00105 -0.00661 123 2S 0.01984 0.02807 0.00368 -0.01885 0.01819 124 2PX 0.09936 0.06624 0.09437 0.02434 0.06393 125 2PY -0.03382 0.12946 -0.01940 -0.10079 -0.03849 126 2PZ 0.11877 0.07404 0.05074 0.02189 0.08163 127 3S 0.07408 -0.02100 0.03377 0.01285 0.04416 128 3PX 0.05074 0.03376 0.04459 0.01944 0.04239 129 3PY -0.02186 -0.01283 -0.01943 -0.02620 -0.02098 130 3PZ 0.08162 0.04414 0.04239 0.02098 0.04845 131 4XX -0.00040 -0.00418 0.00003 0.00386 0.00090 132 4YY 0.00075 0.01065 0.00134 -0.00339 -0.00132 133 4ZZ -0.00380 -0.00858 -0.00231 0.00223 -0.00162 134 4XY 0.00419 0.00612 0.00720 0.00241 0.00480 135 4XZ 0.00034 0.00377 0.00085 -0.00203 -0.00145 136 4YZ 0.01435 -0.00373 0.00559 0.00309 0.00723 137 17 C 1S 0.00381 0.00669 -0.00601 -0.00710 0.00104 138 2S -0.01020 -0.01116 0.01085 0.01567 0.00197 139 2PX -0.02271 -0.04028 0.01474 0.00225 -0.01111 140 2PY -0.03815 0.01438 0.02862 -0.02780 -0.02414 141 2PZ 0.00270 0.03382 -0.02619 -0.00357 -0.00501 142 3S -0.00799 0.00698 0.01790 0.02482 0.01203 143 3PX -0.01130 -0.01714 0.00544 0.00312 -0.00396 144 3PY -0.03294 0.00616 0.00958 -0.00234 -0.00879 145 3PZ -0.00868 0.00196 -0.02104 -0.01079 -0.01368 146 4XX 0.00610 0.00032 -0.00299 -0.00046 0.00146 147 4YY -0.00718 -0.00421 0.00355 -0.00211 -0.00332 148 4ZZ 0.00340 0.00360 -0.00142 0.00190 0.00199 149 4XY 0.00422 0.00110 0.00345 -0.00191 -0.00079 150 4XZ -0.00260 0.00244 0.00084 0.00049 -0.00028 151 4YZ 0.00145 -0.00005 0.00061 0.00299 0.00240 152 18 H 1S 0.00080 -0.06701 0.00166 0.02500 0.00188 153 2S 0.00812 -0.06605 -0.00133 0.02216 -0.00048 154 19 H 1S 0.00812 0.02076 -0.00569 0.00940 0.00564 155 2S 0.02478 0.03060 0.00485 0.01303 0.01768 156 20 H 1S -0.19079 0.13823 0.01463 0.04023 -0.06420 157 2S -0.15453 0.05309 -0.00286 0.02942 -0.05324 158 21 O 1S -0.02341 0.03366 -0.00189 -0.00927 0.00881 159 2S 0.05396 -0.08566 0.00925 0.02010 -0.02162 160 2PX 0.18558 0.03605 -0.02842 0.01431 0.03341 161 2PY -0.06633 -0.06385 -0.00554 0.04340 -0.00082 162 2PZ -0.08072 -0.07379 0.06531 -0.02439 -0.03147 163 3S 0.04690 -0.14502 0.00223 0.00576 -0.03622 164 3PX 0.09086 0.00385 -0.02098 0.00216 0.00671 165 3PY -0.04917 -0.04536 -0.00214 0.02759 -0.00145 166 3PZ -0.05659 -0.04402 0.02604 -0.01819 -0.02934 167 4XX 0.00738 0.00707 0.00484 0.00343 0.00474 168 4YY 0.00290 0.00255 -0.00001 -0.00238 0.00049 169 4ZZ -0.00969 0.00268 -0.00309 0.00096 -0.00347 170 4XY -0.01056 -0.00459 0.00132 0.00224 -0.00177 171 4XZ 0.00128 -0.00512 0.00089 -0.00065 0.00174 172 4YZ 0.00184 0.00392 -0.00492 -0.00177 -0.00035 173 22 O 1S 0.00858 -0.01912 0.00040 0.00866 0.00034 174 2S -0.01590 0.03953 0.00018 -0.01381 0.00415 175 2PX -0.04710 -0.05190 -0.06278 -0.00293 -0.01590 176 2PY -0.01348 -0.11865 -0.01226 0.07004 0.02566 177 2PZ -0.05766 -0.02258 -0.04579 -0.04206 -0.04491 178 3S -0.06694 0.06992 -0.00817 -0.04760 -0.02587 179 3PX -0.04760 -0.04013 -0.05124 -0.00649 -0.02006 180 3PY -0.01437 -0.07832 -0.00944 0.04592 0.01464 181 3PZ -0.05144 -0.02363 -0.03962 -0.03261 -0.03818 182 4XX 0.00503 0.00129 0.00203 0.00205 0.00335 183 4YY 0.00125 -0.00668 0.00009 0.00370 0.00190 184 4ZZ -0.00056 -0.00190 -0.00056 0.00107 -0.00081 185 4XY -0.00085 -0.00119 -0.00307 -0.00152 -0.00019 186 4XZ -0.00027 0.00024 0.00084 -0.00009 -0.00043 187 4YZ -0.00040 -0.00089 0.00049 0.00056 -0.00013 188 23 H 1S 0.01274 0.00895 -0.01224 0.00075 0.00418 189 2S 0.00475 -0.00501 -0.02403 -0.00974 -0.00722 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00081 0.00124 118 4ZZ -0.00057 -0.00025 0.00166 119 4XY -0.00068 0.00016 0.00042 0.00146 120 4XZ -0.00036 0.00086 -0.00048 0.00038 0.00147 121 4YZ 0.00059 -0.00001 -0.00006 -0.00045 -0.00023 122 16 C 1S 0.00325 -0.00653 0.00346 0.00007 -0.00133 123 2S -0.00759 0.01193 -0.00794 -0.00037 0.00307 124 2PX 0.00048 -0.00092 -0.00233 -0.01259 0.00017 125 2PY -0.01313 0.00799 -0.01007 0.00563 0.00448 126 2PZ -0.00040 0.00075 -0.00379 -0.00419 0.00034 127 3S -0.00418 0.01065 -0.00858 -0.00612 0.00378 128 3PX 0.00003 0.00134 -0.00231 -0.00720 0.00085 129 3PY -0.00386 0.00339 -0.00223 0.00241 0.00203 130 3PZ 0.00090 -0.00132 -0.00162 -0.00480 -0.00145 131 4XX 0.00057 -0.00034 0.00024 0.00016 0.00000 132 4YY -0.00034 -0.00010 -0.00026 -0.00009 -0.00023 133 4ZZ 0.00024 -0.00026 0.00074 -0.00004 -0.00019 134 4XY -0.00016 0.00009 0.00004 0.00000 0.00036 135 4XZ 0.00000 -0.00023 -0.00019 -0.00036 0.00004 136 4YZ 0.00047 -0.00007 -0.00022 -0.00055 -0.00017 137 17 C 1S -0.00035 0.00097 -0.00113 -0.00146 0.00001 138 2S 0.00109 -0.00241 0.00264 0.00346 -0.00075 139 2PX 0.00363 -0.00310 0.00371 0.00387 -0.00315 140 2PY -0.00023 -0.00267 0.00408 0.00847 -0.00029 141 2PZ -0.00250 0.00292 -0.00353 -0.00433 0.00326 142 3S -0.00051 -0.00182 0.00211 0.00259 0.00119 143 3PX -0.00005 -0.00128 0.00287 0.00192 -0.00119 144 3PY -0.00246 0.00101 0.00153 0.00349 0.00166 145 3PZ -0.00320 0.00132 0.00096 -0.00042 -0.00022 146 4XX -0.00073 -0.00007 0.00058 0.00016 -0.00060 147 4YY -0.00023 0.00019 0.00040 0.00003 0.00024 148 4ZZ 0.00112 -0.00013 -0.00110 -0.00034 0.00016 149 4XY -0.00018 -0.00054 0.00069 0.00038 -0.00063 150 4XZ -0.00044 0.00030 -0.00005 -0.00031 0.00052 151 4YZ -0.00103 0.00052 0.00028 -0.00013 0.00022 152 18 H 1S 0.00286 0.00067 0.00200 -0.00225 -0.00135 153 2S 0.00382 -0.00248 0.00396 -0.00105 -0.00287 154 19 H 1S 0.00242 0.00013 -0.00360 -0.00183 0.00183 155 2S 0.00650 0.00011 -0.00765 -0.00380 0.00289 156 20 H 1S -0.01030 -0.00133 0.00728 0.00491 -0.00219 157 2S -0.00710 -0.00114 0.00781 0.00503 -0.00106 158 21 O 1S -0.00408 0.00187 -0.00015 0.00472 0.00482 159 2S 0.01018 -0.00416 0.00085 -0.01094 -0.01112 160 2PX -0.00967 -0.00837 0.01393 -0.00470 -0.02047 161 2PY -0.01247 0.01670 -0.00483 -0.01114 0.01396 162 2PZ -0.02966 0.00733 0.02319 0.01509 0.00360 163 3S 0.00914 -0.00037 -0.00054 -0.01372 -0.00833 164 3PX -0.00838 -0.00484 0.01121 -0.00028 -0.01239 165 3PY -0.00827 0.01109 -0.00302 -0.00644 0.00952 166 3PZ -0.02041 0.00452 0.01586 0.00910 0.00057 167 4XX -0.00053 -0.00009 0.00032 -0.00036 -0.00026 168 4YY 0.00073 -0.00086 0.00021 0.00086 -0.00067 169 4ZZ -0.00006 0.00012 -0.00011 0.00000 0.00029 170 4XY 0.00044 0.00033 -0.00031 0.00003 0.00095 171 4XZ -0.00015 0.00020 0.00014 0.00023 0.00045 172 4YZ 0.00104 -0.00016 -0.00112 -0.00036 -0.00013 173 22 O 1S 0.00017 -0.00113 -0.00041 -0.00019 -0.00019 174 2S -0.00013 0.00172 0.00103 0.00005 0.00040 175 2PX -0.00181 0.00322 0.00312 0.00571 -0.00061 176 2PY -0.00128 0.00525 0.00022 0.00352 0.00129 177 2PZ -0.00149 -0.00191 0.00376 -0.00395 -0.00219 178 3S -0.00333 0.00284 0.00163 0.00090 0.00219 179 3PX -0.00099 0.00166 0.00235 0.00407 -0.00033 180 3PY -0.00137 0.00393 0.00031 0.00219 0.00114 181 3PZ -0.00131 -0.00071 0.00283 -0.00122 -0.00133 182 4XX -0.00005 0.00009 -0.00001 -0.00046 -0.00004 183 4YY 0.00012 0.00005 0.00004 0.00039 -0.00013 184 4ZZ 0.00028 -0.00010 -0.00004 -0.00010 0.00003 185 4XY -0.00034 0.00045 -0.00018 0.00033 0.00009 186 4XZ 0.00007 -0.00027 0.00014 -0.00002 -0.00007 187 4YZ 0.00012 -0.00028 0.00037 -0.00037 -0.00016 188 23 H 1S -0.00346 0.00043 0.00137 0.00038 -0.00037 189 2S -0.00562 0.00070 0.00375 0.00106 -0.00177 121 122 123 124 125 121 4YZ 0.00192 122 16 C 1S -0.00081 2.05255 123 2S 0.00171 -0.06339 0.33288 124 2PX -0.00512 -0.01203 0.01861 0.34620 125 2PY -0.00038 -0.00506 0.01302 -0.04015 0.43070 126 2PZ -0.01435 0.01511 -0.02721 0.02221 0.02891 127 3S 0.00372 -0.17204 0.27249 0.09836 -0.01738 128 3PX -0.00559 -0.01878 0.03666 0.16688 -0.03758 129 3PY 0.00309 -0.00736 0.00396 -0.05103 0.12294 130 3PZ -0.00723 0.00255 -0.01649 0.08140 -0.01242 131 4XX -0.00047 -0.01177 -0.01308 -0.01163 -0.00701 132 4YY 0.00007 -0.01725 -0.00102 0.00623 0.01259 133 4ZZ 0.00022 -0.01571 -0.00410 0.00184 -0.01309 134 4XY -0.00055 0.00020 -0.00034 -0.00113 -0.00496 135 4XZ 0.00017 0.00345 -0.00809 0.01110 0.00916 136 4YZ 0.00062 -0.00424 0.00860 0.01262 -0.00768 137 17 C 1S 0.00168 -0.00316 0.00630 -0.00913 0.01013 138 2S -0.00394 0.00672 -0.01756 0.02192 -0.03219 139 2PX -0.00431 0.01114 -0.02806 0.02081 -0.01616 140 2PY -0.00716 -0.00217 0.00474 -0.03531 -0.02089 141 2PZ 0.00376 -0.00866 0.02121 -0.03430 0.02128 142 3S -0.00486 0.00988 -0.01226 0.04433 -0.05398 143 3PX -0.00177 0.00779 -0.01318 0.01209 -0.01702 144 3PY -0.00356 -0.00139 0.00393 -0.03155 -0.00044 145 3PZ 0.00289 -0.00626 0.01180 -0.03279 0.02176 146 4XX 0.00033 -0.00162 0.00400 -0.00735 -0.00167 147 4YY 0.00008 0.00217 -0.00464 0.00888 0.00517 148 4ZZ -0.00022 -0.00094 0.00176 -0.00479 -0.00206 149 4XY 0.00005 0.00103 -0.00239 0.00015 -0.00067 150 4XZ 0.00015 0.00005 -0.00046 0.00443 -0.00026 151 4YZ 0.00040 0.00000 -0.00012 -0.00419 0.00250 152 18 H 1S 0.00732 -0.06820 0.13565 0.06568 -0.16921 153 2S 0.00649 -0.02048 0.04650 0.03955 -0.13845 154 19 H 1S -0.00070 -0.00290 0.00541 -0.00916 -0.00537 155 2S -0.00148 -0.00329 0.00506 0.00164 -0.00258 156 20 H 1S -0.01375 0.01654 -0.03648 -0.00832 -0.04030 157 2S -0.00999 0.02040 -0.04063 -0.02370 -0.06419 158 21 O 1S -0.00418 -0.00177 0.00495 -0.00446 0.00162 159 2S 0.00916 0.00716 -0.01548 0.01396 -0.01727 160 2PX 0.01404 0.01256 -0.02728 -0.07076 -0.03232 161 2PY 0.00987 -0.02271 0.05458 -0.02755 0.05834 162 2PZ 0.00086 0.00200 -0.00191 -0.04870 0.05122 163 3S 0.01643 -0.00338 -0.00397 0.01643 0.03056 164 3PX 0.00876 0.00941 -0.02046 -0.05943 -0.01729 165 3PY 0.00552 -0.01410 0.03728 -0.01912 0.03997 166 3PZ 0.00238 0.00236 -0.00389 -0.04772 0.04113 167 4XX -0.00009 0.00027 0.00014 0.00368 -0.00416 168 4YY -0.00082 0.00139 -0.00234 0.00091 -0.00258 169 4ZZ -0.00035 0.00102 -0.00120 -0.00256 -0.00250 170 4XY -0.00054 0.00070 -0.00154 0.00303 -0.00608 171 4XZ 0.00007 0.00006 -0.00020 0.00117 -0.00136 172 4YZ 0.00011 -0.00092 0.00213 -0.00170 0.00473 173 22 O 1S 0.00025 0.00537 -0.00687 0.02953 0.00841 174 2S -0.00048 -0.00988 0.01073 -0.06593 -0.03094 175 2PX -0.00497 -0.05683 0.12360 -0.16693 -0.10824 176 2PY -0.00300 -0.02548 0.05165 -0.09859 -0.03172 177 2PZ 0.00360 0.03477 -0.06520 0.17837 0.07011 178 3S -0.00023 0.01404 -0.02641 -0.06857 0.04043 179 3PX -0.00223 -0.02658 0.06225 -0.10154 -0.05728 180 3PY -0.00193 -0.01946 0.03878 -0.07143 -0.02506 181 3PZ 0.00308 0.01512 -0.02656 0.08268 0.04074 182 4XX -0.00020 -0.00369 0.00604 0.00641 -0.00823 183 4YY -0.00029 -0.00126 0.00120 -0.00465 -0.00050 184 4ZZ 0.00046 -0.00089 0.00060 -0.00146 -0.00487 185 4XY -0.00023 -0.00464 0.00906 -0.00889 0.00340 186 4XZ -0.00020 0.00489 -0.00780 0.00431 0.00310 187 4YZ -0.00002 0.00277 -0.00505 0.01130 -0.00410 188 23 H 1S 0.00170 -0.00481 0.01264 -0.02125 -0.00579 189 2S 0.00353 -0.00436 0.01309 -0.04173 0.00555 126 127 128 129 130 126 2PZ 0.37881 127 3S -0.02415 0.30242 128 3PX 0.08370 0.06512 0.10753 129 3PY -0.01636 0.00108 -0.03278 0.05313 130 3PZ 0.16315 0.01250 0.06591 -0.02381 0.09324 131 4XX 0.01131 -0.01110 -0.00269 -0.00135 0.00336 132 4YY -0.00557 -0.00002 -0.00019 0.00171 -0.00081 133 4ZZ -0.00482 -0.00313 0.00075 -0.00225 -0.00239 134 4XY 0.01133 -0.00070 0.00125 -0.00301 0.00445 135 4XZ -0.00702 -0.00261 0.00148 0.00128 0.00019 136 4YZ -0.00937 0.01358 0.00464 -0.00213 -0.00057 137 17 C 1S 0.00381 0.00669 -0.00601 0.00710 0.00104 138 2S -0.01020 -0.01116 0.01085 -0.01567 0.00197 139 2PX -0.02271 -0.04028 0.01475 -0.00226 -0.01111 140 2PY 0.03815 -0.01438 -0.02862 -0.02780 0.02414 141 2PZ 0.00269 0.03382 -0.02618 0.00358 -0.00501 142 3S -0.00798 0.00698 0.01790 -0.02482 0.01203 143 3PX -0.01130 -0.01714 0.00544 -0.00312 -0.00396 144 3PY 0.03294 -0.00616 -0.00959 -0.00233 0.00879 145 3PZ -0.00869 0.00195 -0.02104 0.01080 -0.01368 146 4XX 0.00610 0.00032 -0.00299 0.00046 0.00146 147 4YY -0.00718 -0.00421 0.00355 0.00211 -0.00332 148 4ZZ 0.00340 0.00360 -0.00142 -0.00190 0.00199 149 4XY -0.00422 -0.00110 -0.00345 -0.00191 0.00079 150 4XZ -0.00260 0.00244 0.00084 -0.00049 -0.00028 151 4YZ -0.00145 0.00005 -0.00061 0.00299 -0.00240 152 18 H 1S -0.19078 0.13823 0.01462 -0.04024 -0.06420 153 2S -0.15452 0.05308 -0.00287 -0.02942 -0.05324 154 19 H 1S 0.00813 0.02077 -0.00569 -0.00940 0.00564 155 2S 0.02478 0.03060 0.00485 -0.01303 0.01767 156 20 H 1S 0.00081 -0.06701 0.00166 -0.02500 0.00188 157 2S 0.00813 -0.06605 -0.00133 -0.02216 -0.00048 158 21 O 1S 0.00858 -0.01912 0.00040 -0.00866 0.00034 159 2S -0.01590 0.03954 0.00018 0.01382 0.00415 160 2PX -0.04709 -0.05190 -0.06279 0.00293 -0.01589 161 2PY 0.01346 0.11865 0.01224 0.07005 -0.02567 162 2PZ -0.05767 -0.02260 -0.04580 0.04205 -0.04491 163 3S -0.06695 0.06992 -0.00817 0.04760 -0.02587 164 3PX -0.04760 -0.04013 -0.05124 0.00649 -0.02005 165 3PY 0.01436 0.07832 0.00943 0.04593 -0.01465 166 3PZ -0.05145 -0.02365 -0.03962 0.03260 -0.03818 167 4XX 0.00503 0.00129 0.00203 -0.00205 0.00335 168 4YY 0.00125 -0.00668 0.00009 -0.00370 0.00190 169 4ZZ -0.00056 -0.00190 -0.00056 -0.00107 -0.00081 170 4XY 0.00086 0.00119 0.00307 -0.00152 0.00019 171 4XZ -0.00027 0.00024 0.00084 0.00009 -0.00043 172 4YZ 0.00039 0.00089 -0.00049 0.00056 0.00013 173 22 O 1S -0.02341 0.03366 -0.00189 0.00926 0.00881 174 2S 0.05397 -0.08566 0.00925 -0.02010 -0.02161 175 2PX 0.18559 0.03606 -0.02843 -0.01430 0.03342 176 2PY 0.06632 0.06383 0.00555 0.04340 0.00080 177 2PZ -0.08075 -0.07379 0.06531 0.02438 -0.03146 178 3S 0.04689 -0.14503 0.00222 -0.00577 -0.03621 179 3PX 0.09087 0.00385 -0.02098 -0.00216 0.00671 180 3PY 0.04916 0.04535 0.00214 0.02759 0.00144 181 3PZ -0.05661 -0.04402 0.02604 0.01819 -0.02934 182 4XX 0.00738 0.00707 0.00484 -0.00343 0.00474 183 4YY 0.00290 0.00255 0.00000 0.00238 0.00049 184 4ZZ -0.00969 0.00268 -0.00309 -0.00096 -0.00347 185 4XY 0.01055 0.00459 -0.00132 0.00224 0.00177 186 4XZ 0.00127 -0.00512 0.00089 0.00065 0.00174 187 4YZ -0.00184 -0.00392 0.00492 -0.00177 0.00035 188 23 H 1S 0.01274 0.00895 -0.01225 -0.00075 0.00418 189 2S 0.00475 -0.00501 -0.02404 0.00974 -0.00722 131 132 133 134 135 131 4XX 0.00284 132 4YY -0.00081 0.00124 133 4ZZ -0.00057 -0.00025 0.00166 134 4XY 0.00068 -0.00016 -0.00042 0.00146 135 4XZ -0.00036 0.00086 -0.00048 -0.00038 0.00147 136 4YZ -0.00059 0.00001 0.00006 -0.00045 0.00023 137 17 C 1S -0.00035 0.00097 -0.00113 0.00146 0.00001 138 2S 0.00108 -0.00241 0.00264 -0.00346 -0.00075 139 2PX 0.00363 -0.00310 0.00371 -0.00387 -0.00315 140 2PY 0.00023 0.00266 -0.00408 0.00847 0.00029 141 2PZ -0.00250 0.00292 -0.00353 0.00433 0.00326 142 3S -0.00051 -0.00182 0.00211 -0.00259 0.00119 143 3PX -0.00005 -0.00128 0.00287 -0.00192 -0.00119 144 3PY 0.00246 -0.00101 -0.00153 0.00349 -0.00166 145 3PZ -0.00320 0.00132 0.00096 0.00042 -0.00022 146 4XX -0.00073 -0.00007 0.00058 -0.00016 -0.00060 147 4YY -0.00023 0.00019 0.00040 -0.00003 0.00024 148 4ZZ 0.00112 -0.00013 -0.00110 0.00034 0.00016 149 4XY 0.00018 0.00054 -0.00069 0.00038 0.00063 150 4XZ -0.00044 0.00030 -0.00005 0.00031 0.00052 151 4YZ 0.00103 -0.00052 -0.00028 -0.00013 -0.00022 152 18 H 1S -0.01030 -0.00133 0.00728 -0.00491 -0.00219 153 2S -0.00710 -0.00114 0.00781 -0.00503 -0.00106 154 19 H 1S 0.00242 0.00013 -0.00360 0.00183 0.00183 155 2S 0.00650 0.00011 -0.00765 0.00380 0.00289 156 20 H 1S 0.00286 0.00066 0.00200 0.00225 -0.00135 157 2S 0.00382 -0.00248 0.00396 0.00105 -0.00287 158 21 O 1S 0.00017 -0.00113 -0.00041 0.00019 -0.00019 159 2S -0.00013 0.00172 0.00103 -0.00005 0.00040 160 2PX -0.00181 0.00322 0.00311 -0.00571 -0.00061 161 2PY 0.00128 -0.00525 -0.00022 0.00352 -0.00129 162 2PZ -0.00149 -0.00191 0.00376 0.00395 -0.00219 163 3S -0.00333 0.00284 0.00163 -0.00090 0.00219 164 3PX -0.00099 0.00166 0.00235 -0.00407 -0.00033 165 3PY 0.00137 -0.00393 -0.00031 0.00219 -0.00114 166 3PZ -0.00131 -0.00071 0.00283 0.00122 -0.00133 167 4XX -0.00005 0.00009 -0.00001 0.00046 -0.00004 168 4YY 0.00012 0.00005 0.00004 -0.00039 -0.00013 169 4ZZ 0.00028 -0.00010 -0.00004 0.00010 0.00003 170 4XY 0.00034 -0.00045 0.00018 0.00033 -0.00009 171 4XZ 0.00007 -0.00027 0.00014 0.00002 -0.00007 172 4YZ -0.00012 0.00028 -0.00037 -0.00037 0.00016 173 22 O 1S -0.00408 0.00187 -0.00015 -0.00471 0.00482 174 2S 0.01018 -0.00417 0.00085 0.01094 -0.01112 175 2PX -0.00966 -0.00838 0.01393 0.00470 -0.02047 176 2PY 0.01246 -0.01669 0.00483 -0.01114 -0.01396 177 2PZ -0.02966 0.00733 0.02319 -0.01508 0.00360 178 3S 0.00914 -0.00037 -0.00054 0.01372 -0.00833 179 3PX -0.00838 -0.00484 0.01121 0.00028 -0.01239 180 3PY 0.00826 -0.01108 0.00302 -0.00645 -0.00952 181 3PZ -0.02041 0.00453 0.01586 -0.00910 0.00057 182 4XX -0.00053 -0.00009 0.00032 0.00036 -0.00026 183 4YY 0.00073 -0.00086 0.00021 -0.00086 -0.00067 184 4ZZ -0.00006 0.00012 -0.00011 0.00000 0.00029 185 4XY -0.00044 -0.00033 0.00031 0.00003 -0.00095 186 4XZ -0.00015 0.00020 0.00014 -0.00023 0.00045 187 4YZ -0.00104 0.00016 0.00112 -0.00036 0.00013 188 23 H 1S -0.00346 0.00043 0.00137 -0.00038 -0.00037 189 2S -0.00562 0.00070 0.00375 -0.00106 -0.00177 136 137 138 139 140 136 4YZ 0.00192 137 17 C 1S -0.00168 2.04980 138 2S 0.00394 -0.06512 0.34292 139 2PX 0.00431 0.01455 -0.02589 0.42798 140 2PY -0.00716 0.00000 0.00000 0.00000 0.29266 141 2PZ -0.00376 -0.01513 0.02463 0.04322 0.00001 142 3S 0.00487 -0.14989 0.26013 -0.04460 0.00000 143 3PX 0.00177 0.00858 -0.01869 0.15537 0.00000 144 3PY -0.00356 0.00000 0.00000 0.00000 0.07097 145 3PZ -0.00289 -0.01235 0.02302 0.00828 0.00001 146 4XX -0.00033 -0.01781 0.00026 -0.02405 0.00000 147 4YY -0.00008 -0.01312 -0.01025 0.01563 0.00000 148 4ZZ 0.00022 -0.01764 -0.00043 0.01019 0.00000 149 4XY 0.00005 0.00000 0.00000 0.00000 0.02089 150 4XZ -0.00015 -0.00060 0.00098 -0.01143 0.00000 151 4YZ 0.00040 0.00000 0.00000 0.00000 -0.02049 152 18 H 1S 0.01375 -0.00735 0.02026 0.01912 -0.03006 153 2S 0.00999 -0.00777 0.02246 0.02698 -0.03201 154 19 H 1S 0.00070 -0.05992 0.12295 0.07201 0.00002 155 2S 0.00148 -0.01152 0.03387 0.08266 0.00002 156 20 H 1S -0.00732 -0.00735 0.02026 0.01912 0.03006 157 2S -0.00649 -0.00777 0.02246 0.02698 0.03200 158 21 O 1S -0.00025 0.00354 -0.00182 -0.01530 -0.02797 159 2S 0.00048 -0.00655 0.00255 0.03727 0.06677 160 2PX 0.00497 0.02525 -0.05128 -0.05319 -0.12294 161 2PY -0.00300 0.05975 -0.13127 -0.13986 -0.21995 162 2PZ -0.00360 -0.02421 0.04937 0.05329 0.13949 163 3S 0.00023 0.02100 -0.05476 0.02477 0.03596 164 3PX 0.00223 0.00730 -0.01641 -0.03750 -0.04935 165 3PY -0.00193 0.03520 -0.07587 -0.08018 -0.13391 166 3PZ -0.00308 -0.00646 0.01411 0.01332 0.06656 167 4XX 0.00020 0.00031 -0.00092 -0.00985 -0.00248 168 4YY 0.00029 -0.00712 0.01321 0.01104 0.01050 169 4ZZ -0.00046 0.00033 -0.00064 0.00019 -0.00109 170 4XY -0.00023 -0.00305 0.00578 -0.00349 0.00263 171 4XZ 0.00020 0.00130 -0.00169 0.00297 -0.00092 172 4YZ -0.00002 0.00368 -0.00687 -0.00514 -0.00522 173 22 O 1S 0.00418 0.00354 -0.00182 -0.01530 0.02797 174 2S -0.00916 -0.00655 0.00255 0.03726 -0.06678 175 2PX -0.01403 0.02524 -0.05128 -0.05318 0.12295 176 2PY 0.00988 -0.05976 0.13129 0.13987 -0.22000 177 2PZ -0.00086 -0.02420 0.04935 0.05326 -0.13947 178 3S -0.01642 0.02101 -0.05476 0.02477 -0.03596 179 3PX -0.00876 0.00730 -0.01641 -0.03750 0.04935 180 3PY 0.00552 -0.03520 0.07588 0.08018 -0.13394 181 3PZ -0.00238 -0.00645 0.01409 0.01331 -0.06655 182 4XX 0.00009 0.00031 -0.00092 -0.00985 0.00249 183 4YY 0.00082 -0.00712 0.01322 0.01104 -0.01051 184 4ZZ 0.00035 0.00033 -0.00064 0.00019 0.00109 185 4XY -0.00054 0.00305 -0.00578 0.00349 0.00263 186 4XZ -0.00007 0.00130 -0.00169 0.00297 0.00092 187 4YZ 0.00011 -0.00368 0.00687 0.00514 -0.00521 188 23 H 1S -0.00170 -0.05970 0.12411 -0.27094 0.00000 189 2S -0.00353 -0.01230 0.03558 -0.21702 0.00000 141 142 143 144 145 141 2PZ 0.42493 142 3S 0.05587 0.23350 143 3PX 0.01403 -0.01607 0.06205 144 3PY 0.00001 0.00000 0.00000 0.02607 145 3PZ 0.14522 0.02150 0.00376 0.00000 0.06494 146 4XX -0.00914 0.00239 -0.00680 0.00000 0.00047 147 4YY -0.01615 -0.01289 0.00513 0.00000 -0.00463 148 4ZZ 0.02328 0.00320 0.00204 0.00000 0.00358 149 4XY 0.00000 0.00000 0.00000 0.00389 0.00000 150 4XZ 0.01231 0.00368 -0.00378 0.00000 0.00399 151 4YZ 0.00001 0.00000 0.00000 -0.00288 0.00000 152 18 H 1S -0.01934 0.02999 0.01340 -0.02407 -0.00662 153 2S -0.03245 0.02716 0.01776 -0.02345 -0.00696 154 19 H 1S 0.26778 0.11638 0.01748 0.00001 0.08286 155 2S 0.21793 0.04305 0.01688 0.00000 0.04494 156 20 H 1S -0.01935 0.02999 0.01340 0.02407 -0.00663 157 2S -0.03246 0.02716 0.01776 0.02344 -0.00697 158 21 O 1S 0.01501 0.02924 0.00403 -0.00234 -0.00333 159 2S -0.03596 -0.07391 -0.00862 0.00203 0.00686 160 2PX 0.05824 -0.03116 0.00237 -0.04752 0.06072 161 2PY 0.14515 -0.09643 -0.05247 -0.01938 0.05201 162 2PZ -0.05260 0.02269 0.04081 0.06253 0.03541 163 3S -0.02662 -0.13767 -0.01708 -0.00629 0.01927 164 3PX 0.01733 -0.00867 0.00189 -0.02070 0.03707 165 3PY 0.08588 -0.05611 -0.03033 -0.00873 0.03009 166 3PZ -0.03963 -0.00201 0.02004 0.03357 0.02609 167 4XX 0.00035 0.00126 -0.00281 -0.00039 0.00025 168 4YY -0.01121 0.00987 0.00396 0.00111 -0.00408 169 4ZZ 0.00931 0.00118 0.00003 0.00049 0.00221 170 4XY -0.00410 0.00446 -0.00213 0.00188 -0.00299 171 4XZ -0.00265 -0.00062 0.00170 0.00024 -0.00123 172 4YZ -0.00220 -0.00523 -0.00267 -0.00254 -0.00263 173 22 O 1S 0.01500 0.02924 0.00403 0.00234 -0.00333 174 2S -0.03595 -0.07391 -0.00862 -0.00203 0.00686 175 2PX 0.05821 -0.03116 0.00237 0.04753 0.06071 176 2PY -0.14512 0.09643 0.05248 -0.01940 -0.05201 177 2PZ -0.05255 0.02268 0.04080 -0.06252 0.03543 178 3S -0.02661 -0.13767 -0.01708 0.00629 0.01927 179 3PX 0.01732 -0.00867 0.00189 0.02071 0.03707 180 3PY -0.08586 0.05611 0.03033 -0.00874 -0.03008 181 3PZ -0.03961 -0.00201 0.02004 -0.03357 0.02611 182 4XX 0.00035 0.00126 -0.00281 0.00039 0.00025 183 4YY -0.01120 0.00987 0.00396 -0.00112 -0.00408 184 4ZZ 0.00931 0.00118 0.00003 -0.00049 0.00221 185 4XY 0.00410 -0.00446 0.00213 0.00188 0.00299 186 4XZ -0.00265 -0.00061 0.00170 -0.00024 -0.00123 187 4YZ 0.00220 0.00522 0.00267 -0.00254 0.00263 188 23 H 1S -0.06535 0.10661 -0.09598 0.00000 -0.00321 189 2S -0.07301 0.03008 -0.06958 0.00000 0.00206 146 147 148 149 150 146 4XX 0.00335 147 4YY -0.00124 0.00343 148 4ZZ -0.00166 -0.00138 0.00350 149 4XY 0.00000 0.00000 0.00000 0.00248 150 4XZ 0.00011 -0.00051 0.00014 0.00000 0.00106 151 4YZ 0.00000 0.00000 0.00000 -0.00102 0.00000 152 18 H 1S -0.00057 0.00081 -0.00195 -0.00002 0.00069 153 2S 0.00091 0.00129 -0.00371 0.00015 -0.00044 154 19 H 1S -0.01123 -0.01262 0.02042 0.00000 0.00573 155 2S -0.01622 -0.00902 0.02416 0.00000 0.00381 156 20 H 1S -0.00057 0.00081 -0.00195 0.00002 0.00069 157 2S 0.00091 0.00129 -0.00371 -0.00015 -0.00044 158 21 O 1S 0.00248 -0.00615 0.00217 -0.00392 0.00149 159 2S -0.00539 0.01471 -0.00417 0.00925 -0.00368 160 2PX 0.02408 -0.01378 -0.00780 0.00688 -0.00132 161 2PY -0.00103 0.00405 -0.00108 -0.01986 0.01286 162 2PZ 0.00835 0.01596 -0.02692 0.01749 0.00135 163 3S -0.00774 0.02322 -0.00867 0.00751 -0.00155 164 3PX 0.01644 -0.00750 -0.00797 0.00700 -0.00096 165 3PY -0.00130 0.00300 -0.00068 -0.01254 0.00776 166 3PZ 0.00820 0.00988 -0.01913 0.01068 0.00089 167 4XX 0.00094 -0.00058 -0.00039 0.00007 0.00035 168 4YY -0.00003 -0.00031 0.00013 0.00082 -0.00098 169 4ZZ -0.00048 -0.00042 0.00081 -0.00036 0.00037 170 4XY -0.00079 0.00054 0.00004 -0.00052 0.00029 171 4XZ -0.00011 0.00031 -0.00027 -0.00012 -0.00004 172 4YZ -0.00001 -0.00060 0.00083 -0.00065 -0.00020 173 22 O 1S 0.00248 -0.00616 0.00217 0.00392 0.00149 174 2S -0.00539 0.01471 -0.00418 -0.00925 -0.00368 175 2PX 0.02408 -0.01378 -0.00780 -0.00688 -0.00132 176 2PY 0.00103 -0.00404 0.00107 -0.01986 -0.01285 177 2PZ 0.00835 0.01596 -0.02692 -0.01748 0.00135 178 3S -0.00774 0.02322 -0.00867 -0.00751 -0.00155 179 3PX 0.01644 -0.00750 -0.00797 -0.00700 -0.00096 180 3PY 0.00130 -0.00300 0.00067 -0.01254 -0.00776 181 3PZ 0.00819 0.00988 -0.01913 -0.01068 0.00089 182 4XX 0.00094 -0.00058 -0.00039 -0.00007 0.00035 183 4YY -0.00003 -0.00031 0.00013 -0.00082 -0.00098 184 4ZZ -0.00048 -0.00042 0.00081 0.00036 0.00037 185 4XY 0.00079 -0.00054 -0.00004 -0.00052 -0.00029 186 4XZ -0.00011 0.00031 -0.00027 0.00012 -0.00004 187 4YZ 0.00001 0.00060 -0.00083 -0.00065 0.00020 188 23 H 1S 0.02033 -0.01191 -0.01176 0.00000 0.00525 189 2S 0.02111 -0.00689 -0.01530 0.00000 0.00339 151 152 153 154 155 151 4YZ 0.00274 152 18 H 1S -0.00063 0.21549 153 2S -0.00038 0.15286 0.12398 154 19 H 1S 0.00000 -0.00729 -0.01729 0.22400 155 2S 0.00000 -0.01840 -0.03272 0.18435 0.19868 156 20 H 1S 0.00063 -0.01120 -0.00665 -0.00729 -0.01840 157 2S 0.00038 -0.00665 0.00087 -0.01728 -0.03271 158 21 O 1S 0.00458 -0.00352 -0.00324 0.00889 0.00532 159 2S -0.01105 0.00990 0.00967 -0.02015 -0.01017 160 2PX 0.01703 0.02877 0.05949 -0.02511 -0.08180 161 2PY 0.02150 -0.01996 -0.04326 0.01452 0.02792 162 2PZ 0.00889 -0.00586 0.00659 -0.07387 -0.15908 163 3S -0.00926 0.01898 0.01364 -0.04561 -0.02895 164 3PX 0.01035 0.02012 0.04089 -0.02836 -0.07361 165 3PY 0.01359 -0.01569 -0.03098 0.00975 0.01833 166 3PZ 0.00787 -0.00329 0.00723 -0.06365 -0.12019 167 4XX 0.00048 -0.00004 0.00016 -0.00188 -0.00272 168 4YY -0.00102 0.00060 0.00203 0.00010 -0.00145 169 4ZZ 0.00007 -0.00074 -0.00140 0.00617 0.00636 170 4XY -0.00044 0.00077 -0.00066 0.00032 0.00176 171 4XZ 0.00032 0.00092 0.00084 -0.00216 -0.00178 172 4YZ -0.00038 -0.00109 -0.00143 -0.00169 0.00307 173 22 O 1S -0.00457 0.01458 0.01571 0.00889 0.00532 174 2S 0.01105 -0.02981 -0.03187 -0.02015 -0.01017 175 2PX -0.01703 -0.01399 -0.01595 -0.02511 -0.08181 176 2PY 0.02150 0.01735 0.02195 -0.01453 -0.02794 177 2PZ -0.00890 0.04334 0.07313 -0.07387 -0.15908 178 3S 0.00925 -0.07739 -0.06864 -0.04561 -0.02894 179 3PX -0.01035 -0.00236 0.00177 -0.02836 -0.07362 180 3PY 0.01359 0.00923 0.01053 -0.00976 -0.01835 181 3PZ -0.00788 0.03208 0.04921 -0.06365 -0.12020 182 4XX -0.00048 0.00288 0.00109 -0.00188 -0.00272 183 4YY 0.00102 0.00091 0.00186 0.00010 -0.00146 184 4ZZ -0.00007 0.00570 0.00403 0.00617 0.00636 185 4XY -0.00044 -0.00313 -0.00327 -0.00032 -0.00176 186 4XZ -0.00032 -0.00366 -0.00123 -0.00216 -0.00178 187 4YZ -0.00038 0.00319 0.00428 0.00169 -0.00307 188 23 H 1S 0.00000 -0.00082 0.00158 -0.04299 -0.08901 189 2S 0.00000 -0.00206 0.00586 -0.08220 -0.12032 156 157 158 159 160 156 20 H 1S 0.21549 157 2S 0.15286 0.12398 158 21 O 1S 0.01458 0.01571 2.07557 159 2S -0.02981 -0.03188 -0.17799 0.50359 160 2PX -0.01400 -0.01596 0.01250 -0.02848 0.64787 161 2PY -0.01735 -0.02195 -0.03973 0.07465 -0.02590 162 2PZ 0.04334 0.07312 -0.00479 0.00377 0.13784 163 3S -0.07739 -0.06864 -0.24523 0.59251 -0.04937 164 3PX -0.00236 0.00177 0.00937 -0.02091 0.40595 165 3PY -0.00922 -0.01053 -0.02573 0.04921 -0.03540 166 3PZ 0.03208 0.04920 -0.00454 0.00465 0.14600 167 4XX 0.00288 0.00109 -0.01520 -0.00285 0.01348 168 4YY 0.00091 0.00185 -0.01267 -0.00833 -0.00249 169 4ZZ 0.00570 0.00403 -0.01397 -0.00548 -0.00533 170 4XY 0.00313 0.00327 -0.00150 0.00344 -0.02796 171 4XZ -0.00366 -0.00123 0.00372 -0.00792 -0.00237 172 4YZ -0.00319 -0.00428 0.00139 -0.00292 -0.00402 173 22 O 1S -0.00352 -0.00324 0.00092 -0.00175 0.00452 174 2S 0.00990 0.00967 -0.00175 0.00434 -0.00772 175 2PX 0.02877 0.05949 0.00452 -0.00772 0.00554 176 2PY 0.01996 0.04327 0.01104 -0.02887 -0.00092 177 2PZ -0.00587 0.00657 -0.00933 0.01773 0.01624 178 3S 0.01897 0.01363 -0.01295 0.02675 -0.03681 179 3PX 0.02012 0.04089 0.00662 -0.01438 0.00626 180 3PY 0.01569 0.03098 0.00453 -0.01240 -0.00193 181 3PZ -0.00330 0.00721 -0.01027 0.02058 0.00998 182 4XX -0.00004 0.00016 0.00031 -0.00032 0.00140 183 4YY 0.00060 0.00204 0.00035 -0.00120 -0.00051 184 4ZZ -0.00074 -0.00140 -0.00024 0.00068 0.00158 185 4XY -0.00077 0.00066 0.00079 -0.00193 0.00037 186 4XZ 0.00092 0.00084 -0.00022 0.00068 -0.00132 187 4YZ 0.00109 0.00143 -0.00075 0.00177 0.00019 188 23 H 1S -0.00082 0.00158 0.01026 -0.02489 0.06500 189 2S -0.00206 0.00586 0.00569 -0.01480 0.11693 161 162 163 164 165 161 2PY 0.66559 162 2PZ 0.04096 0.71655 163 3S 0.21999 0.05282 0.75619 164 3PX -0.03491 0.15871 -0.03225 0.26575 165 3PY 0.42234 0.03763 0.14005 -0.03228 0.26980 166 3PZ 0.04613 0.46286 0.04141 0.13780 0.03454 167 4XX 0.00530 0.00322 -0.00420 0.00784 0.00286 168 4YY -0.04105 -0.00244 -0.01835 -0.00029 -0.02560 169 4ZZ 0.00589 -0.00733 -0.00646 -0.00401 0.00371 170 4XY 0.00807 -0.00450 0.00490 -0.01726 0.00593 171 4XZ 0.00090 0.00742 -0.00741 -0.00077 0.00087 172 4YZ -0.00308 -0.02923 -0.00413 -0.00508 -0.00252 173 22 O 1S -0.01104 -0.00932 -0.01295 0.00662 -0.00453 174 2S 0.02887 0.01773 0.02676 -0.01438 0.01240 175 2PX 0.00093 0.01624 -0.03681 0.00626 0.00194 176 2PY 0.13550 0.00571 -0.05939 -0.00134 0.10448 177 2PZ -0.00573 0.00701 0.07068 0.00568 -0.01084 178 3S 0.05940 0.07066 0.08394 -0.02857 0.02904 179 3PX 0.00134 0.00568 -0.02856 0.00661 0.00116 180 3PY 0.10448 0.01082 -0.02903 -0.00116 0.07828 181 3PZ -0.00174 0.01670 0.05949 0.00631 -0.00618 182 4XX 0.00226 -0.00269 -0.00148 0.00031 0.00118 183 4YY -0.00223 0.00072 -0.00513 0.00009 -0.00014 184 4ZZ 0.00197 -0.00342 0.00135 0.00074 0.00093 185 4XY 0.00332 0.00069 -0.00244 -0.00007 0.00244 186 4XZ -0.00299 0.00072 0.00058 -0.00070 -0.00179 187 4YZ -0.00194 0.00060 0.00257 -0.00036 -0.00155 188 23 H 1S 0.01387 0.02894 -0.04014 0.05426 0.00601 189 2S 0.03139 0.07573 -0.01081 0.08764 0.01563 166 167 168 169 170 166 3PZ 0.30854 167 4XX 0.00301 0.00104 168 4YY -0.00326 -0.00033 0.00294 169 4ZZ -0.00473 0.00002 -0.00023 0.00079 170 4XY -0.00506 -0.00037 -0.00030 0.00034 0.00161 171 4XZ 0.00424 -0.00009 0.00005 -0.00011 0.00008 172 4YZ -0.01812 -0.00023 0.00015 0.00019 -0.00006 173 22 O 1S -0.01027 0.00031 0.00035 -0.00024 -0.00079 174 2S 0.02058 -0.00032 -0.00120 0.00068 0.00193 175 2PX 0.00998 0.00140 -0.00051 0.00158 -0.00037 176 2PY 0.00172 -0.00226 0.00223 -0.00197 0.00332 177 2PZ 0.01670 -0.00269 0.00072 -0.00342 -0.00069 178 3S 0.05948 -0.00148 -0.00513 0.00135 0.00244 179 3PX 0.00631 0.00031 0.00009 0.00074 0.00007 180 3PY 0.00616 -0.00118 0.00014 -0.00093 0.00244 181 3PZ 0.02059 -0.00184 -0.00021 -0.00230 -0.00041 182 4XX -0.00184 0.00050 -0.00026 -0.00004 0.00010 183 4YY -0.00021 -0.00026 0.00085 -0.00029 0.00011 184 4ZZ -0.00229 -0.00004 -0.00029 0.00025 -0.00002 185 4XY 0.00040 -0.00010 -0.00011 0.00002 -0.00029 186 4XZ 0.00023 -0.00005 0.00015 -0.00008 -0.00001 187 4YZ 0.00015 0.00000 0.00014 -0.00004 0.00012 188 23 H 1S 0.03096 0.00638 -0.00047 -0.00215 0.00191 189 2S 0.06853 0.00588 -0.00281 -0.00286 -0.00179 171 172 173 174 175 171 4XZ 0.00045 172 4YZ -0.00028 0.00151 173 22 O 1S -0.00022 0.00075 2.07557 174 2S 0.00068 -0.00177 -0.17799 0.50359 175 2PX -0.00132 -0.00019 0.01250 -0.02848 0.64787 176 2PY 0.00299 -0.00195 0.03973 -0.07465 0.02592 177 2PZ 0.00072 -0.00060 -0.00480 0.00378 0.13784 178 3S 0.00058 -0.00257 -0.24523 0.59251 -0.04937 179 3PX -0.00070 0.00036 0.00937 -0.02091 0.40595 180 3PY 0.00179 -0.00155 0.02573 -0.04921 0.03542 181 3PZ 0.00023 -0.00015 -0.00454 0.00466 0.14600 182 4XX -0.00005 0.00000 -0.01520 -0.00285 0.01348 183 4YY 0.00015 -0.00014 -0.01267 -0.00833 -0.00249 184 4ZZ -0.00008 0.00004 -0.01397 -0.00548 -0.00533 185 4XY 0.00001 0.00012 0.00150 -0.00344 0.02796 186 4XZ 0.00004 -0.00002 0.00372 -0.00792 -0.00238 187 4YZ 0.00002 -0.00034 -0.00139 0.00292 0.00401 188 23 H 1S -0.00194 -0.00018 0.01026 -0.02489 0.06500 189 2S -0.00098 -0.00080 0.00569 -0.01480 0.11693 176 177 178 179 180 176 2PY 0.66557 177 2PZ -0.04096 0.71657 178 3S -0.21999 0.05284 0.75619 179 3PX 0.03494 0.15871 -0.03226 0.26574 180 3PY 0.42232 -0.03763 -0.14005 0.03231 0.26979 181 3PZ -0.04614 0.46289 0.04142 0.13779 -0.03454 182 4XX -0.00530 0.00322 -0.00420 0.00784 -0.00286 183 4YY 0.04105 -0.00244 -0.01835 -0.00028 0.02560 184 4ZZ -0.00589 -0.00733 -0.00646 -0.00401 -0.00371 185 4XY 0.00807 0.00450 -0.00490 0.01726 0.00593 186 4XZ -0.00090 0.00742 -0.00741 -0.00077 -0.00087 187 4YZ -0.00309 0.02923 0.00413 0.00508 -0.00253 188 23 H 1S -0.01387 0.02894 -0.04014 0.05426 -0.00601 189 2S -0.03139 0.07574 -0.01081 0.08764 -0.01562 181 182 183 184 185 181 3PZ 0.30856 182 4XX 0.00301 0.00104 183 4YY -0.00326 -0.00033 0.00294 184 4ZZ -0.00473 0.00002 -0.00023 0.00079 185 4XY 0.00506 0.00037 0.00030 -0.00034 0.00161 186 4XZ 0.00424 -0.00009 0.00005 -0.00011 -0.00008 187 4YZ 0.01812 0.00023 -0.00015 -0.00019 -0.00006 188 23 H 1S 0.03096 0.00638 -0.00047 -0.00215 -0.00191 189 2S 0.06854 0.00588 -0.00281 -0.00286 0.00179 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00028 0.00151 188 23 H 1S -0.00194 0.00018 0.22350 189 2S -0.00098 0.00080 0.17400 0.16576 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.01361 0.32496 3 2PX 0.00000 0.00000 0.36896 4 2PY 0.00000 0.00000 0.00000 0.41335 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 6 3S -0.02961 0.20116 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10336 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09567 10 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00219 0.00000 0.00000 0.00000 12 4ZZ -0.00127 -0.00380 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 -0.00047 0.00000 -0.00258 0.00000 17 2S -0.00047 0.00970 0.00000 0.04008 0.00000 18 2PX 0.00000 0.00000 0.01116 0.00000 0.00000 19 2PY -0.00258 0.04008 0.00000 0.09681 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00839 21 3S -0.00027 0.01148 0.00000 0.03098 0.00000 22 3PX 0.00000 0.00000 0.01911 0.00000 0.00000 23 3PY -0.00172 0.02369 0.00000 0.01764 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01655 25 4XX 0.00000 -0.00042 0.00000 -0.00106 0.00000 26 4YY -0.00026 0.00361 0.00000 0.00223 0.00000 27 4ZZ 0.00000 -0.00047 0.00000 -0.00112 0.00000 28 4XY 0.00000 0.00000 0.00201 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 0.00210 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00001 -0.00030 -0.00005 33 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 34 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 35 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 36 3S 0.00004 -0.00122 -0.00102 -0.00147 -0.00108 37 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 38 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 39 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 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 -0.00001 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 49 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 50 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 51 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 52 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 53 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 54 3PZ 0.00002 -0.00032 0.00017 -0.00075 -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 -0.00004 -0.00005 0.00000 -0.00015 63 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 66 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 67 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 68 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 69 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00058 -0.00143 -0.00062 -0.00090 77 2S -0.00054 0.01134 0.02093 0.00936 0.01263 78 2PX -0.00132 0.02021 -0.00057 0.01792 0.03914 79 2PY -0.00067 0.00937 0.01826 -0.00036 0.00746 80 2PZ -0.00092 0.01358 0.03416 0.00933 0.00059 81 3S -0.00055 0.01143 0.02145 0.00591 0.01306 82 3PX -0.00102 0.01276 0.00242 0.00817 0.02060 83 3PY -0.00059 0.00676 0.00702 -0.00073 0.00274 84 3PZ -0.00032 0.00387 0.01527 0.00376 0.00258 85 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 86 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 87 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 88 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 89 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 90 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 91 7 H 1S -0.00198 0.03084 0.02436 0.02405 0.04948 92 2S -0.00120 0.01190 0.01601 0.01555 0.03425 93 8 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 94 2S 0.00019 -0.00265 -0.00091 -0.00840 -0.00152 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00003 0.00051 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 101 12 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 102 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PX 0.00000 -0.00002 -0.00008 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 -0.00022 -0.00141 0.00000 -0.00006 113 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 114 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00003 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 -0.00005 -0.00055 -0.00007 -0.00003 128 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 129 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 130 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00011 0.00000 0.00003 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.25010 7 3PX 0.00000 0.11999 8 3PY 0.00000 0.00000 0.06237 9 3PZ 0.00000 0.00000 0.00000 0.09329 10 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 11 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00027 0.00000 -0.00172 0.00000 0.00000 17 2S 0.01148 0.00000 0.02369 0.00000 -0.00042 18 2PX 0.00000 0.01911 0.00000 0.00000 0.00000 19 2PY 0.03098 0.00000 0.01764 0.00000 -0.00106 20 2PZ 0.00000 0.00000 0.00000 0.01655 0.00000 21 3S -0.00963 0.00000 0.00844 0.00000 -0.00148 22 3PX 0.00000 0.02603 0.00000 0.00000 0.00000 23 3PY 0.00844 0.00000 0.00146 0.00000 -0.00163 24 3PZ 0.00000 0.00000 0.00000 0.02467 0.00000 25 4XX -0.00148 0.00000 -0.00163 0.00000 0.00001 26 4YY 0.00401 0.00000 0.00113 0.00000 -0.00004 27 4ZZ -0.00135 0.00000 -0.00110 0.00000 0.00001 28 4XY 0.00000 0.00097 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 0.00084 0.00000 31 3 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 32 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 33 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 34 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 35 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 36 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 37 3PX 0.00466 -0.00292 0.00394 -0.00051 0.00010 38 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 39 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 40 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 41 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 42 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 43 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 44 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 47 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 48 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 49 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 50 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 51 3S -0.00468 -0.00148 -0.00260 -0.00056 -0.00002 52 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 53 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 54 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 55 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 56 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 57 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 58 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 59 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 60 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 62 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 63 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 64 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 65 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 66 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 67 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 68 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 69 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 70 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 71 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 72 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00070 -0.00061 -0.00036 0.00035 -0.00003 77 2S 0.00574 0.01223 0.00249 0.00196 0.00050 78 2PX 0.00750 0.00367 0.01210 0.01594 -0.00076 79 2PY 0.01238 0.00805 0.00131 0.00065 0.00066 80 2PZ 0.00722 0.01436 0.00369 0.00348 0.00099 81 3S -0.01474 0.01146 0.00031 0.00069 0.00113 82 3PX -0.00312 0.01823 0.01057 0.01516 -0.00122 83 3PY 0.00540 0.00360 0.00090 -0.00047 0.00038 84 3PZ 0.00232 0.01265 -0.00004 0.01139 0.00142 85 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 86 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 87 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 88 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 89 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 90 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 91 7 H 1S 0.04347 0.00828 0.01000 0.02192 -0.00039 92 2S 0.03825 0.00516 0.00740 0.02135 0.00026 93 8 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 94 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 95 9 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 96 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 98 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 99 11 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 100 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 101 12 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 102 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00025 103 13 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 104 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 105 14 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 106 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 107 15 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 108 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 109 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 110 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 111 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 112 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 113 3PX 0.00035 -0.00257 0.00001 -0.00020 0.00034 114 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 115 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 116 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 117 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 118 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 123 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 124 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 125 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 126 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 127 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 128 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 129 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 130 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 131 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 153 2S 0.00017 0.00120 0.00023 0.00028 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 157 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00024 0.00001 -0.00003 0.00000 164 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 165 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 166 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 167 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00002 0.00006 0.00001 0.00000 0.00000 179 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 180 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 181 3PZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00006 0.00089 13 4XY 0.00000 0.00000 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00361 -0.00047 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00201 0.00000 0.00000 19 2PY 0.00223 -0.00112 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00210 21 3S 0.00401 -0.00135 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 23 3PY 0.00113 -0.00110 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 25 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00012 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 -0.00022 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 36 3S 0.00009 0.00005 0.00014 0.00000 0.00009 37 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 38 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 39 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00003 0.00000 -0.00001 -0.00004 52 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 53 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 54 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 66 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 67 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 68 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 69 3PZ -0.00015 0.00050 -0.00001 0.00018 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 0.00001 0.00000 -0.00008 -0.00009 -0.00007 77 2S -0.00046 0.00001 0.00083 0.00096 0.00068 78 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 79 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 80 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 81 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 82 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 83 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 84 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 85 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 86 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 87 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 88 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 89 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 7 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 92 2S -0.00135 0.00254 0.00027 0.00030 0.00052 93 8 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 94 2S -0.00017 0.00014 0.00012 0.00000 0.00026 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 129 3PY 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05271 17 2S -0.01361 0.32496 18 2PX 0.00000 0.00000 0.36896 19 2PY 0.00000 0.00000 0.00000 0.41335 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 21 3S -0.02961 0.20117 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10336 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 25 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 27 4ZZ -0.00127 -0.00380 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 -0.00058 -0.00143 -0.00062 -0.00090 32 2S -0.00054 0.01134 0.02093 0.00935 0.01263 33 2PX -0.00132 0.02021 -0.00057 0.01791 0.03915 34 2PY -0.00067 0.00936 0.01825 -0.00036 0.00745 35 2PZ -0.00092 0.01358 0.03417 0.00933 0.00059 36 3S -0.00055 0.01143 0.02146 0.00590 0.01306 37 3PX -0.00102 0.01277 0.00242 0.00816 0.02061 38 3PY -0.00059 0.00675 0.00702 -0.00073 0.00274 39 3PZ -0.00032 0.00387 0.01528 0.00376 0.00258 40 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 41 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 42 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 43 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 44 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 45 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 48 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 51 3S 0.00004 -0.00076 0.00005 0.00002 -0.00379 52 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 53 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 54 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 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 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 64 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 65 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 66 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 67 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 68 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 69 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 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 -0.00009 -0.00001 -0.00030 -0.00005 78 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 79 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 80 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 81 3S 0.00004 -0.00122 -0.00102 -0.00148 -0.00108 82 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 83 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 84 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 86 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 92 2S 0.00019 -0.00265 -0.00091 -0.00839 -0.00152 93 8 H 1S -0.00198 0.03084 0.02436 0.02406 0.04947 94 2S -0.00120 0.01190 0.01601 0.01556 0.03424 95 9 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 96 2S 0.00019 -0.00267 -0.00255 -0.00650 -0.00039 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00051 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 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 -0.00003 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 -0.00005 -0.00055 -0.00007 -0.00003 113 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 114 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 115 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 124 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00022 -0.00141 0.00000 -0.00006 128 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 129 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 130 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 131 4XX 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00011 0.00000 0.00003 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.25011 22 3PX 0.00000 0.12000 23 3PY 0.00000 0.00000 0.06237 24 3PZ 0.00000 0.00000 0.00000 0.09330 25 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 26 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 27 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 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 0.00070 -0.00061 -0.00036 0.00035 -0.00003 32 2S 0.00574 0.01224 0.00249 0.00196 0.00050 33 2PX 0.00750 0.00366 0.01210 0.01595 -0.00076 34 2PY 0.01237 0.00805 0.00132 0.00065 0.00066 35 2PZ 0.00722 0.01437 0.00369 0.00348 0.00099 36 3S -0.01475 0.01146 0.00031 0.00069 0.00113 37 3PX -0.00312 0.01822 0.01057 0.01516 -0.00122 38 3PY 0.00540 0.00359 0.00090 -0.00047 0.00038 39 3PZ 0.00231 0.01266 -0.00004 0.01139 0.00142 40 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 41 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 42 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 43 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 44 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 45 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 46 4 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 47 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 48 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 49 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 50 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 51 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 52 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 53 3PY 0.00009 -0.00002 0.00105 0.00013 0.00000 54 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 55 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 56 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 57 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 62 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 63 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 64 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 65 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 66 3S -0.00468 -0.00148 -0.00260 -0.00056 -0.00002 67 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 68 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 69 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 70 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 71 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 72 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 73 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 74 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 75 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 77 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 78 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 79 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 80 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 81 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 82 3PX 0.00466 -0.00293 0.00394 -0.00051 0.00010 83 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 84 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 85 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 86 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 87 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 88 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 89 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 90 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 91 7 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 92 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 93 8 H 1S 0.04347 0.00828 0.01001 0.02191 -0.00039 94 2S 0.03825 0.00516 0.00740 0.02134 0.00025 95 9 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 96 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00025 97 10 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 98 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 100 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 101 12 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 102 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 103 13 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 104 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 105 14 H 1S -0.00011 0.00013 -0.00002 -0.00097 0.00000 106 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 109 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 110 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 111 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 112 3S -0.00077 -0.00413 -0.00081 -0.00023 0.00000 113 3PX -0.00191 -0.00957 -0.00165 -0.00061 0.00000 114 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 115 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 123 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 124 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 125 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 126 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 127 3S -0.00022 -0.00787 0.00001 -0.00039 0.00005 128 3PX 0.00035 -0.00258 0.00001 -0.00020 0.00034 129 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 130 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 131 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 132 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 133 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00007 -0.00081 0.00003 -0.00026 0.00000 153 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 157 2S 0.00017 0.00120 0.00023 0.00028 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00002 0.00006 0.00001 0.00000 0.00000 164 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 165 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 166 3PZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00024 0.00001 -0.00003 0.00000 179 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 180 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 181 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 182 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00114 27 4ZZ -0.00006 0.00089 28 4XY 0.00000 0.00000 0.00095 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 31 3 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 32 2S -0.00046 0.00001 0.00083 0.00096 0.00068 33 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 34 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 35 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 36 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 37 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 38 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 39 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 40 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 41 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 42 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 43 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 44 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 51 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 52 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 53 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 54 3PZ -0.00015 0.00050 -0.00001 0.00018 0.00000 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 0.00000 -0.00001 -0.00004 67 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 68 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 69 3PZ -0.00002 0.00003 -0.00003 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 0.00002 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 79 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 81 3S 0.00009 0.00005 0.00014 0.00000 0.00009 82 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 83 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 84 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 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 0.00002 0.00000 0.00003 0.00000 0.00005 92 2S -0.00017 0.00014 0.00012 0.00000 0.00026 93 8 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 94 2S -0.00135 0.00254 0.00027 0.00030 0.00052 95 9 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 96 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 0.00000 0.00000 0.00000 128 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.01343 0.32633 33 2PX 0.00000 0.00000 0.35438 34 2PY 0.00000 0.00000 0.00000 0.41151 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38400 36 3S -0.03645 0.23613 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 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 -0.00019 -0.00012 -0.00024 -0.00095 47 2S -0.00020 0.00510 0.00225 0.00424 0.01884 48 2PX -0.00009 0.00176 0.00002 0.00094 0.00647 49 2PY -0.00019 0.00372 0.00070 -0.00061 0.01258 50 2PZ -0.00117 0.02398 0.00789 0.01391 0.04483 51 3S 0.00013 0.00692 0.00563 0.00982 0.01743 52 3PX -0.00008 0.00179 0.00000 0.00068 0.00364 53 3PY -0.00024 0.00226 0.00058 0.00034 0.00760 54 3PZ -0.00127 0.01980 0.00424 0.00822 0.01549 55 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00039 56 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 57 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 58 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 59 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 60 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 65 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 66 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 67 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 68 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 69 3PZ 0.00000 -0.00047 -0.00018 -0.00023 -0.00028 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 82 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 83 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 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 0.00023 0.00019 0.00011 93 8 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 94 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 95 9 H 1S -0.00196 0.03098 0.00105 0.09692 0.00069 96 2S -0.00121 0.01237 0.00024 0.06457 0.00048 97 10 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 98 2S 0.00020 -0.00288 -0.00584 -0.00011 -0.00246 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00011 0.00015 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00001 0.00010 0.00023 105 14 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 106 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 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 0.00000 0.00000 110 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 113 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 114 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 115 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 124 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 125 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 126 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 127 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 128 3PX 0.00003 -0.00039 0.00813 0.00149 0.00513 129 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 130 3PZ 0.00004 0.00025 0.00633 0.00056 0.00003 131 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 134 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 135 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 136 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00002 0.00000 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 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 153 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00003 0.00003 0.00003 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 179 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 180 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 181 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.30065 37 3PX 0.00000 0.12488 38 3PY 0.00000 0.00000 0.05321 39 3PZ 0.00000 0.00000 0.00000 0.09657 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 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 -0.00008 -0.00013 -0.00030 -0.00056 0.00000 47 2S 0.00439 0.00143 0.00327 0.01093 -0.00025 48 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 49 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 50 2PZ 0.02221 0.00379 0.00268 0.01200 -0.00056 51 3S 0.00013 0.00757 0.00650 -0.00033 -0.00076 52 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 53 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 54 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 55 4XX -0.00097 -0.00026 0.00001 0.00003 0.00002 56 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 57 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 58 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 59 4XZ 0.00013 0.00054 0.00001 0.00015 0.00000 60 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 61 5 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 62 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 63 2PX -0.00011 -0.00005 0.00000 0.00006 0.00000 64 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 65 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 66 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 67 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 68 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 69 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 70 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 71 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 72 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 73 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 74 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 75 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 76 6 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 77 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 78 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 79 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 81 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 82 3PX 0.00000 -0.00749 0.00000 0.00000 0.00000 83 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 85 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 86 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00002 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 -0.00003 0.00000 91 7 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 92 2S 0.00169 0.00167 0.00108 0.00063 0.00000 93 8 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 94 2S -0.01508 -0.01064 -0.00027 -0.00394 0.00015 95 9 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 96 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 97 10 H 1S -0.00230 -0.00206 0.00009 0.00032 0.00003 98 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 99 11 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 100 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 103 13 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 104 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 105 14 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 106 2S -0.00381 -0.00091 0.00030 -0.01806 -0.00007 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 109 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 110 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 111 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 112 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 113 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 114 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 115 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 116 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 117 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 118 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 119 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 120 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 121 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 122 16 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 123 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 124 2PX 0.00061 0.00777 0.00085 0.00475 0.00009 125 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 126 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 127 3S 0.00126 0.00244 0.00172 0.00107 0.00037 128 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 129 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 130 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 131 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 132 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 133 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 134 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 135 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 136 4YZ 0.00000 0.00007 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 0.00000 0.00000 0.00000 139 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 143 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 144 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 145 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 146 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 153 2S -0.00383 -0.00490 -0.00003 -0.00395 0.00006 154 19 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 155 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 156 20 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 157 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 161 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 164 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 165 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 166 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 175 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 176 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 177 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 178 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 179 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 180 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 181 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 182 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 183 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 47 2S -0.00028 0.00173 0.00008 0.00027 0.00071 48 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 49 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 50 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 51 3S -0.00147 0.00324 0.00007 0.00015 0.00038 52 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 53 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 54 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 55 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 57 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 60 4YZ 0.00000 -0.00007 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 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 67 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 68 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 69 3PZ 0.00000 0.00001 0.00000 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 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 83 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 94 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 95 9 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 96 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 97 10 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 98 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 106 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 113 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 114 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 115 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 127 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 128 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 129 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 130 3PZ -0.00007 -0.00001 0.00005 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00003 0.00000 0.00002 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.01170 0.30682 48 2PX 0.00000 0.00000 0.41188 49 2PY 0.00000 0.00000 0.00000 0.38124 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 51 3S -0.03425 0.22724 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10249 55 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 57 4ZZ -0.00129 -0.00249 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 -0.00013 0.00000 -0.00105 0.00000 62 2S -0.00013 0.00349 0.00000 0.02291 0.00000 63 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 64 2PY -0.00105 0.02291 0.00000 0.07729 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00042 66 3S 0.00028 0.00260 0.00000 0.02762 0.00000 67 3PX 0.00000 0.00000 -0.00093 0.00000 0.00000 68 3PY -0.00147 0.02052 0.00000 0.03407 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00123 70 4XX 0.00000 -0.00023 0.00000 -0.00056 0.00000 71 4YY -0.00011 0.00250 0.00000 0.00251 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00064 0.00000 73 4XY 0.00000 0.00000 0.00114 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 0.00104 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00011 -0.00004 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00008 -0.00001 -0.00027 -0.00004 80 2PZ 0.00000 -0.00005 0.00000 -0.00017 -0.00006 81 3S 0.00002 -0.00040 -0.00011 -0.00123 0.00017 82 3PX 0.00001 -0.00009 -0.00005 -0.00020 -0.00019 83 3PY 0.00005 -0.00095 0.00000 -0.00108 0.00178 84 3PZ 0.00001 -0.00046 0.00006 -0.00158 -0.00044 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00005 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 0.00000 0.00008 0.00009 0.00001 0.00033 95 9 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 96 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00431 97 10 H 1S -0.00170 0.02785 0.07932 0.01254 0.00675 98 2S -0.00043 0.00951 0.05032 0.00743 0.00405 99 11 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 100 2S 0.00009 -0.00166 -0.00195 -0.00464 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00000 0.00029 0.00004 103 13 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 104 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 105 14 H 1S -0.00166 0.02734 0.04269 0.00966 0.04453 106 2S -0.00064 0.00994 0.02852 0.00580 0.02891 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 -0.00017 0.00000 -0.00002 -0.00038 113 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 114 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 115 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 124 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 127 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 128 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 129 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 130 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00006 0.00000 0.00000 143 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 144 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00001 0.00000 0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 179 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 180 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.30208 52 3PX 0.00000 0.08584 53 3PY 0.00000 0.00000 0.08588 54 3PZ 0.00000 0.00000 0.00000 0.09074 55 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 56 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 57 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 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 0.00028 0.00000 -0.00147 0.00000 0.00000 62 2S 0.00260 0.00000 0.02052 0.00000 -0.00023 63 2PX 0.00000 -0.00093 0.00000 0.00000 0.00000 64 2PY 0.02762 0.00000 0.03407 0.00000 -0.00056 65 2PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 66 3S -0.01567 0.00000 0.01958 0.00000 -0.00079 67 3PX 0.00000 -0.00257 0.00000 0.00000 0.00000 68 3PY 0.01958 0.00000 0.01442 0.00000 -0.00111 69 3PZ 0.00000 0.00000 0.00000 -0.00415 0.00000 70 4XX -0.00079 0.00000 -0.00111 0.00000 0.00000 71 4YY 0.00369 0.00000 0.00189 0.00000 -0.00001 72 4ZZ -0.00124 0.00000 -0.00167 0.00000 0.00000 73 4XY 0.00000 0.00074 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 0.00072 0.00000 76 6 C 1S 0.00000 0.00000 0.00009 0.00000 0.00000 77 2S -0.00058 -0.00008 -0.00203 -0.00047 0.00000 78 2PX -0.00039 0.00020 -0.00020 -0.00018 0.00000 79 2PY -0.00336 -0.00018 -0.00450 -0.00024 0.00000 80 2PZ 0.00006 0.00002 -0.00131 -0.00028 0.00000 81 3S -0.00142 -0.00033 -0.00425 0.00049 0.00001 82 3PX -0.00184 0.00051 -0.00083 -0.00062 0.00001 83 3PY -0.00547 -0.00015 -0.00385 0.00275 -0.00005 84 3PZ 0.00200 0.00022 -0.00215 -0.00015 0.00000 85 4XX -0.00002 0.00000 -0.00003 -0.00003 0.00000 86 4YY 0.00026 0.00001 0.00058 0.00000 0.00000 87 4ZZ -0.00011 0.00000 -0.00029 0.00001 0.00000 88 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 90 4YZ 0.00006 0.00000 0.00017 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 93 8 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 94 2S 0.00142 0.00047 0.00015 0.00283 -0.00001 95 9 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 96 2S -0.01623 -0.00051 -0.00527 -0.00972 -0.00003 97 10 H 1S 0.03034 0.05114 0.00786 0.00550 0.00438 98 2S -0.00477 0.04890 0.00646 0.00409 0.00431 99 11 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 100 2S -0.00090 -0.00407 -0.00869 -0.00031 -0.00005 101 12 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 102 2S 0.00130 0.00003 0.00301 0.00018 0.00000 103 13 H 1S -0.00222 -0.00056 -0.00202 -0.00076 0.00000 104 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 105 14 H 1S 0.03402 0.02648 0.00710 0.02915 0.00062 106 2S 0.01332 0.02784 0.00655 0.02842 0.00050 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 109 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 110 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 111 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 112 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 113 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 114 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 115 3PZ -0.00263 0.00062 -0.00038 -0.00168 0.00002 116 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 4ZZ 0.00002 0.00000 0.00000 0.00002 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 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 123 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 124 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 125 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 126 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 127 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 128 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 129 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 130 3PZ 0.00100 -0.00007 0.00005 0.00026 -0.00006 131 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 132 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00002 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 -0.00004 0.00000 0.00000 0.00000 139 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00003 -0.00006 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 143 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 144 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 145 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 153 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 154 19 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 155 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 161 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 162 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 163 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 164 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 165 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 166 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 175 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 176 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 177 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 178 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 179 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 180 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 181 3PZ -0.00046 -0.00169 -0.00024 0.00090 0.00000 182 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 183 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 184 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 187 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00001 0.00001 0.00002 0.00000 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00011 0.00105 58 4XY 0.00000 0.00000 0.00096 59 4XZ 0.00000 0.00000 0.00000 0.00130 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00250 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00114 0.00000 0.00000 64 2PY 0.00251 -0.00064 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 66 3S 0.00369 -0.00124 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 68 3PY 0.00189 -0.00167 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00016 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 -0.00012 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 -0.00001 0.00000 0.00000 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S 0.00002 -0.00002 0.00001 0.00000 0.00005 82 3PX 0.00003 -0.00004 0.00002 -0.00002 0.00002 83 3PY 0.00004 0.00006 0.00000 0.00000 0.00002 84 3PZ -0.00010 0.00006 0.00001 -0.00001 0.00007 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 0.00000 0.00000 0.00000 -0.00001 0.00000 95 9 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 96 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 97 10 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 98 2S -0.00102 -0.00230 0.00042 0.00029 0.00003 99 11 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 100 2S -0.00015 0.00020 0.00028 -0.00001 0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 104 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 105 14 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 106 2S -0.00155 0.00172 0.00021 0.00078 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00001 0.00001 113 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00001 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 127 3S -0.00002 0.00004 0.00000 0.00002 0.00000 128 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 130 3PZ -0.00006 0.00016 0.00000 0.00014 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05092 62 2S -0.01170 0.30682 63 2PX 0.00000 0.00000 0.41187 64 2PY 0.00000 0.00000 0.00000 0.38125 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 66 3S -0.03425 0.22723 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10248 70 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 72 4ZZ -0.00129 -0.00249 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 -0.00020 -0.00009 -0.00019 -0.00117 77 2S -0.00019 0.00510 0.00176 0.00371 0.02398 78 2PX -0.00012 0.00225 0.00002 0.00070 0.00789 79 2PY -0.00024 0.00423 0.00094 -0.00061 0.01390 80 2PZ -0.00095 0.01884 0.00648 0.01257 0.04484 81 3S -0.00008 0.00439 0.00232 0.00318 0.02221 82 3PX -0.00013 0.00144 0.00002 0.00032 0.00379 83 3PY -0.00030 0.00327 0.00013 -0.00170 0.00268 84 3PZ -0.00056 0.01093 0.00151 0.00723 0.01201 85 4XX 0.00000 -0.00025 0.00003 -0.00003 -0.00056 86 4YY 0.00001 -0.00028 -0.00004 -0.00005 -0.00047 87 4ZZ -0.00008 0.00173 0.00057 0.00113 -0.00015 88 4XY 0.00000 0.00008 0.00002 0.00000 0.00023 89 4XZ -0.00002 0.00027 0.00055 0.00016 0.00036 90 4YZ -0.00004 0.00071 0.00018 0.00007 0.00127 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00009 0.00001 0.00033 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 0.00006 0.00000 0.00029 0.00004 97 10 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 98 2S 0.00009 -0.00166 -0.00196 -0.00463 -0.00003 99 11 H 1S -0.00170 0.02785 0.07932 0.01254 0.00674 100 2S -0.00043 0.00951 0.05032 0.00744 0.00404 101 12 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 102 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00431 103 13 H 1S -0.00166 0.02733 0.04268 0.00966 0.04454 104 2S -0.00064 0.00994 0.02852 0.00581 0.02892 105 14 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 106 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 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 -0.00001 -0.00001 0.00000 -0.00003 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 112 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 113 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 114 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 115 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00017 0.00000 -0.00002 -0.00038 128 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 129 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 130 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 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 -0.00002 -0.00006 0.00000 0.00000 143 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 144 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00001 0.00000 0.00004 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 164 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 165 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 166 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.30208 67 3PX 0.00000 0.08584 68 3PY 0.00000 0.00000 0.08588 69 3PZ 0.00000 0.00000 0.00000 0.09074 70 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 71 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 72 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 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 0.00013 -0.00008 -0.00024 -0.00127 0.00000 77 2S 0.00692 0.00179 0.00226 0.01980 -0.00030 78 2PX 0.00564 0.00000 0.00058 0.00424 0.00003 79 2PY 0.00981 0.00068 0.00034 0.00821 -0.00007 80 2PZ 0.01744 0.00364 0.00760 0.01550 -0.00038 81 3S 0.00013 0.00180 0.00225 0.01207 -0.00096 82 3PX 0.00757 -0.00074 0.00009 0.00263 -0.00026 83 3PY 0.00649 -0.00003 -0.00189 0.00065 0.00001 84 3PZ -0.00033 0.00122 0.00562 0.00191 0.00003 85 4XX -0.00076 -0.00020 -0.00013 -0.00046 0.00002 86 4YY -0.00147 -0.00007 -0.00035 -0.00095 -0.00001 87 4ZZ 0.00324 0.00038 0.00081 0.00011 0.00000 88 4XY 0.00007 0.00002 0.00000 0.00007 0.00000 89 4XZ 0.00015 0.00045 0.00003 0.00003 0.00000 90 4YZ 0.00037 0.00004 0.00015 0.00018 -0.00003 91 7 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 92 2S 0.00142 0.00048 0.00015 0.00283 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 95 9 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 96 2S 0.00130 0.00003 0.00301 0.00018 0.00000 97 10 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 98 2S -0.00090 -0.00407 -0.00869 -0.00031 -0.00005 99 11 H 1S 0.03034 0.05114 0.00787 0.00549 0.00438 100 2S -0.00477 0.04890 0.00646 0.00408 0.00431 101 12 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 102 2S -0.01623 -0.00051 -0.00527 -0.00972 -0.00003 103 13 H 1S 0.03402 0.02648 0.00710 0.02916 0.00062 104 2S 0.01332 0.02784 0.00656 0.02842 0.00050 105 14 H 1S -0.00222 -0.00056 -0.00202 -0.00076 0.00000 106 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 107 15 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 108 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 109 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 110 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 111 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 112 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 113 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 114 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 115 3PZ 0.00100 -0.00007 0.00005 0.00026 -0.00006 116 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 117 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 124 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 125 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 126 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 127 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 128 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 129 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 130 3PZ -0.00263 0.00062 -0.00038 -0.00168 0.00002 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 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 -0.00004 0.00000 0.00000 0.00000 139 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00003 -0.00006 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 143 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 144 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 145 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 154 19 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 155 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 156 20 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 157 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 160 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 161 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 162 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 163 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 164 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 165 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 166 3PZ -0.00046 -0.00169 -0.00024 0.00090 0.00000 167 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 168 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 169 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 172 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 176 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 177 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 178 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 179 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 180 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 181 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00001 0.00001 0.00002 0.00000 71 72 73 74 75 71 4YY 0.00121 72 4ZZ -0.00011 0.00105 73 4XY 0.00000 0.00000 0.00096 74 4XZ 0.00000 0.00000 0.00000 0.00130 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 76 6 C 1S 0.00000 -0.00007 0.00000 -0.00002 -0.00005 77 2S -0.00018 0.00165 0.00007 0.00039 0.00082 78 2PX -0.00003 0.00057 0.00004 0.00047 0.00023 79 2PY -0.00006 0.00108 0.00000 0.00020 0.00005 80 2PZ -0.00029 0.00023 0.00021 0.00058 0.00129 81 3S -0.00038 0.00238 0.00004 0.00013 0.00035 82 3PX -0.00014 0.00065 0.00006 0.00054 0.00005 83 3PY -0.00034 0.00048 0.00001 0.00001 0.00023 84 3PZ -0.00005 -0.00049 0.00003 0.00015 0.00018 85 4XX 0.00000 -0.00005 0.00000 0.00000 -0.00002 86 4YY 0.00002 -0.00006 0.00000 -0.00001 0.00000 87 4ZZ -0.00008 0.00007 0.00001 -0.00007 -0.00007 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ -0.00001 -0.00001 0.00002 -0.00005 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 98 2S -0.00016 0.00020 0.00028 -0.00001 0.00002 99 11 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 100 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 101 12 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 102 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 103 13 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 104 2S -0.00155 0.00172 0.00021 0.00078 0.00021 105 14 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 106 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 112 3S -0.00002 0.00004 0.00000 0.00002 0.00000 113 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ -0.00006 0.00016 0.00000 0.00014 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 130 3PZ -0.00001 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05499 77 2S -0.01343 0.32633 78 2PX 0.00000 0.00000 0.35438 79 2PY 0.00000 0.00000 0.00000 0.41151 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38401 81 3S -0.03645 0.23612 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 85 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 86 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 87 4ZZ -0.00111 -0.00519 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 -0.00020 -0.00035 0.00000 -0.00037 92 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 0.00023 0.00019 0.00011 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00006 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00011 0.00015 0.00006 99 11 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 100 2S 0.00020 -0.00287 -0.00584 -0.00011 -0.00246 101 12 H 1S -0.00196 0.03098 0.00105 0.09692 0.00070 102 2S -0.00121 0.01238 0.00024 0.06456 0.00049 103 13 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 104 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00001 0.00010 0.00023 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 109 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 110 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 111 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 112 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 113 3PX 0.00003 -0.00039 0.00813 0.00149 0.00512 114 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 115 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 116 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 119 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 120 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 121 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 128 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 129 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 130 3PZ 0.00000 -0.00022 -0.00033 -0.00015 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 0.00002 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 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00003 0.00003 0.00003 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 156 20 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 157 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 164 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 165 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.30062 82 3PX 0.00000 0.12489 83 3PY 0.00000 0.00000 0.05321 84 3PZ 0.00000 0.00000 0.00000 0.09657 85 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 86 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 87 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 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 -0.00410 -0.00228 -0.00011 -0.00102 0.00002 92 2S -0.01508 -0.01064 -0.00027 -0.00394 0.00015 93 8 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 94 2S 0.00169 0.00167 0.00108 0.00063 0.00000 95 9 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 96 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 97 10 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 98 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 99 11 H 1S -0.00230 -0.00206 0.00009 0.00032 0.00003 100 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 101 12 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 102 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 103 13 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 104 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 105 14 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 106 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 107 15 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 108 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 109 2PX 0.00061 0.00777 0.00085 0.00475 0.00009 110 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 111 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 112 3S 0.00126 0.00244 0.00172 0.00107 0.00037 113 3PX 0.00341 0.01262 0.00220 0.01182 0.00046 114 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 115 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 116 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 117 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 118 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 119 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 120 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 121 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 124 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 125 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 126 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 127 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 128 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 129 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 130 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 131 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 132 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 133 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00005 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 0.00000 0.00000 0.00000 139 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 143 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 144 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 145 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 146 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 153 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 154 19 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 155 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 156 20 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 157 2S -0.00383 -0.00490 -0.00003 -0.00395 0.00006 158 21 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 159 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 160 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 161 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 162 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 163 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 164 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 165 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 166 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 167 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 168 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 169 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 175 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 176 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 179 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 180 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 181 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00186 87 4ZZ -0.00024 0.00145 88 4XY 0.00000 0.00000 0.00042 89 4XZ 0.00000 0.00000 0.00000 0.00069 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 91 7 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 92 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 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 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 100 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 101 12 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 102 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 103 13 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 104 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00002 0.00000 109 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 112 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 113 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 114 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 115 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00002 0.00000 0.00001 0.00000 128 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 129 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 130 3PZ -0.00001 -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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00003 0.00000 0.00002 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21693 92 2S 0.11783 0.17164 93 8 H 1S -0.00001 -0.00093 0.21693 94 2S -0.00093 -0.00553 0.11783 0.17163 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.21714 96 2S 0.00000 -0.00014 -0.00105 -0.00589 0.11577 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00019 -0.00039 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00589 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00005 -0.00017 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00009 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00001 0.00027 0.00000 -0.00007 0.00001 113 3PX 0.00001 0.00048 0.00000 -0.00003 -0.00001 114 3PY 0.00000 0.00001 0.00000 -0.00001 0.00003 115 3PZ -0.00002 -0.00021 0.00000 0.00004 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00009 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 127 3S 0.00000 -0.00007 0.00001 0.00027 -0.00055 128 3PX 0.00000 -0.00003 0.00001 0.00048 -0.00060 129 3PY 0.00000 -0.00001 0.00000 0.00001 0.00020 130 3PZ 0.00000 0.00004 -0.00002 -0.00021 -0.00018 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00003 0.00027 -0.00011 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00027 0.00000 0.00002 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.16496 97 10 H 1S -0.00027 0.21593 98 2S -0.00001 0.11187 0.16628 99 11 H 1S 0.00000 -0.00003 -0.00165 0.21593 100 2S -0.00015 -0.00165 -0.00907 0.11187 0.16628 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00039 102 2S 0.00000 0.00000 -0.00015 -0.00027 -0.00001 103 13 H 1S 0.00000 0.00000 0.00041 -0.00052 -0.00841 104 2S -0.00011 0.00039 0.00361 -0.00818 -0.02546 105 14 H 1S -0.00015 -0.00052 -0.00841 0.00000 0.00041 106 2S -0.00034 -0.00817 -0.02546 0.00039 0.00361 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2S 0.00001 0.00000 0.00002 0.00000 -0.00017 109 2PX 0.00001 0.00000 -0.00001 0.00000 -0.00012 110 2PY 0.00004 0.00000 0.00004 0.00000 -0.00003 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00126 112 3S 0.00040 0.00000 0.00028 -0.00007 -0.00144 113 3PX 0.00008 0.00002 0.00011 -0.00022 -0.00106 114 3PY 0.00046 -0.00004 0.00013 -0.00006 -0.00020 115 3PZ 0.00007 0.00001 0.00001 -0.00067 -0.00526 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00011 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 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 123 2S -0.00009 0.00000 -0.00017 0.00000 0.00002 124 2PX -0.00061 0.00000 -0.00012 0.00000 -0.00001 125 2PY -0.00045 0.00000 -0.00003 0.00000 0.00004 126 2PZ -0.00017 -0.00001 -0.00126 0.00000 -0.00001 127 3S -0.00323 -0.00007 -0.00144 0.00000 0.00028 128 3PX -0.00284 -0.00022 -0.00106 0.00002 0.00011 129 3PY 0.00072 -0.00006 -0.00020 -0.00004 0.00013 130 3PZ -0.00110 -0.00067 -0.00525 0.00001 0.00001 131 4XX -0.00002 0.00000 -0.00007 0.00000 0.00000 132 4YY 0.00005 0.00000 0.00002 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00011 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 138 2S 0.00000 0.00000 -0.00016 0.00000 -0.00016 139 2PX 0.00000 0.00000 -0.00018 0.00000 -0.00018 140 2PY 0.00000 0.00000 -0.00006 0.00000 -0.00006 141 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 142 3S -0.00001 -0.00011 -0.00101 -0.00011 -0.00101 143 3PX -0.00001 0.00017 0.00046 0.00017 0.00046 144 3PY -0.00001 0.00009 0.00062 0.00009 0.00062 145 3PZ 0.00000 -0.00022 0.00007 -0.00022 0.00007 146 4XX 0.00000 0.00000 0.00004 0.00000 0.00004 147 4YY 0.00000 0.00000 0.00002 0.00000 0.00002 148 4ZZ 0.00000 0.00000 -0.00004 0.00000 -0.00004 149 4XY 0.00000 0.00000 0.00002 0.00000 0.00002 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00000 0.00002 152 18 H 1S -0.00011 0.00000 0.00003 0.00000 0.00000 153 2S -0.00016 0.00001 0.00048 0.00000 -0.00005 154 19 H 1S 0.00000 0.00000 -0.00037 0.00000 -0.00038 155 2S 0.00001 0.00030 -0.00171 0.00030 -0.00171 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 157 2S -0.00003 0.00000 -0.00005 0.00001 0.00048 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2S 0.00000 0.00000 0.00001 0.00000 0.00014 160 2PX 0.00000 0.00000 -0.00001 0.00000 0.00058 161 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 162 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00128 163 3S 0.00000 0.00000 0.00016 -0.00014 0.00092 164 3PX -0.00001 0.00000 -0.00013 0.00000 0.00353 165 3PY 0.00000 0.00000 0.00017 0.00000 0.00007 166 3PZ 0.00000 0.00000 -0.00008 -0.00002 0.00671 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00005 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2S 0.00002 0.00000 0.00014 0.00000 0.00001 175 2PX 0.00000 0.00000 0.00058 0.00000 -0.00001 176 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 177 2PZ 0.00000 0.00000 0.00128 0.00000 -0.00001 178 3S 0.00026 -0.00014 0.00092 0.00000 0.00016 179 3PX 0.00011 0.00000 0.00353 0.00000 -0.00013 180 3PY 0.00012 0.00000 0.00007 0.00000 0.00017 181 3PZ 0.00001 -0.00002 0.00671 0.00000 -0.00008 182 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00008 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 189 2S 0.00000 0.00001 0.00025 0.00001 0.00025 101 102 103 104 105 101 12 H 1S 0.21713 102 2S 0.11577 0.16496 103 13 H 1S 0.00000 -0.00015 0.21529 104 2S -0.00017 -0.00034 0.11394 0.15894 105 14 H 1S 0.00000 0.00000 -0.00005 -0.00202 0.21529 106 2S 0.00000 -0.00011 -0.00202 -0.00836 0.11394 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00009 0.00000 0.00001 0.00000 109 2PX -0.00001 -0.00061 0.00000 0.00005 0.00000 110 2PY -0.00001 -0.00045 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00017 0.00000 0.00007 0.00000 112 3S -0.00055 -0.00323 0.00000 0.00004 0.00000 113 3PX -0.00060 -0.00284 0.00004 0.00100 0.00000 114 3PY 0.00020 0.00072 0.00000 0.00008 0.00000 115 3PZ -0.00018 -0.00110 0.00002 0.00076 0.00000 116 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00040 0.00000 0.00012 0.00000 128 3PX -0.00001 0.00008 0.00000 0.00003 0.00004 129 3PY 0.00003 0.00046 0.00000 0.00003 0.00000 130 3PZ 0.00000 0.00007 0.00000 0.00015 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 0.00000 0.00002 0.00000 143 3PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 144 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00008 0.00000 156 20 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 157 2S -0.00011 -0.00016 0.00000 -0.00006 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00002 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00026 0.00000 0.00004 0.00000 164 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 167 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15894 107 15 C 1S 0.00000 2.05255 108 2S 0.00000 -0.01389 0.33288 109 2PX 0.00001 0.00000 0.00000 0.34621 110 2PY 0.00000 0.00000 0.00000 0.00000 0.43070 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00012 -0.03170 0.22133 0.00000 0.00000 113 3PX 0.00003 0.00000 0.00000 0.09508 0.00000 114 3PY 0.00003 0.00000 0.00000 0.00000 0.07004 115 3PZ 0.00015 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00093 -0.00929 0.00000 0.00000 117 4YY 0.00000 -0.00136 -0.00072 0.00000 0.00000 118 4ZZ 0.00000 -0.00124 -0.00291 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00065 0.00000 -0.00286 123 2S 0.00001 -0.00065 0.01384 0.00000 0.04297 124 2PX 0.00005 0.00000 0.00000 0.01640 0.00000 125 2PY 0.00000 -0.00287 0.04297 0.00000 0.10300 126 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00011 0.00956 0.00000 0.03203 128 3PX 0.00100 0.00000 0.00000 0.02165 0.00000 129 3PY 0.00008 -0.00013 0.01038 0.00000 0.01886 130 3PZ 0.00076 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00061 0.00000 -0.00167 132 4YY 0.00000 -0.00027 0.00367 0.00000 0.00315 133 4ZZ 0.00000 0.00000 -0.00064 0.00000 -0.00128 134 4XY 0.00000 0.00000 0.00000 0.00205 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 -0.00016 -0.00030 -0.00018 139 2PX 0.00000 0.00000 -0.00038 -0.00036 -0.00014 140 2PY 0.00000 0.00000 -0.00003 -0.00032 0.00000 141 2PZ 0.00000 0.00000 -0.00024 -0.00061 -0.00016 142 3S 0.00002 0.00009 -0.00098 -0.00291 -0.00149 143 3PX -0.00002 0.00018 -0.00204 -0.00095 -0.00093 144 3PY -0.00001 0.00001 -0.00026 -0.00173 -0.00001 145 3PZ 0.00000 0.00012 -0.00154 -0.00360 -0.00101 146 4XX 0.00000 0.00000 0.00004 0.00011 -0.00001 147 4YY 0.00000 0.00000 -0.00002 -0.00006 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00001 149 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 152 18 H 1S 0.00000 0.00000 -0.00020 -0.00001 -0.00045 153 2S -0.00006 0.00024 -0.00382 -0.00027 -0.00595 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00008 0.00000 0.00009 -0.00002 -0.00001 156 20 H 1S 0.00000 -0.00236 0.03822 0.00581 0.03852 157 2S 0.00000 -0.00192 0.02241 0.00246 0.02221 158 21 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 159 2S 0.00000 -0.00002 0.00104 0.00849 0.00171 160 2PX 0.00000 -0.00024 0.01219 0.01589 0.00661 161 2PY 0.00000 -0.00005 0.00219 0.00602 -0.00067 162 2PZ 0.00000 -0.00011 0.00477 0.01887 0.00318 163 3S 0.00000 0.00061 -0.00734 0.01468 -0.00371 164 3PX -0.00001 -0.00226 0.02342 0.01028 0.00756 165 3PY 0.00000 -0.00071 0.00626 0.00942 -0.00375 166 3PZ -0.00001 -0.00096 0.00742 0.01889 0.00399 167 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 168 4YY 0.00000 -0.00001 0.00012 0.00061 0.00000 169 4ZZ 0.00000 -0.00001 0.00009 0.00030 0.00043 170 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 171 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 172 4YZ 0.00000 -0.00004 0.00036 0.00123 0.00018 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00003 -0.00003 -0.00007 175 2PX 0.00000 0.00000 -0.00005 0.00010 -0.00012 176 2PY 0.00000 0.00000 -0.00016 -0.00010 -0.00033 177 2PZ 0.00000 0.00000 0.00000 -0.00008 -0.00014 178 3S 0.00004 -0.00001 -0.00015 -0.00043 0.00138 179 3PX 0.00000 0.00004 -0.00104 0.00070 -0.00111 180 3PY 0.00000 0.00011 -0.00329 -0.00122 -0.00346 181 3PZ -0.00002 -0.00001 0.00015 -0.00130 -0.00196 182 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00005 183 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00005 184 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 185 4XY 0.00000 0.00000 0.00002 0.00002 0.00012 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00017 0.00068 0.00002 111 112 113 114 115 111 2PZ 0.37882 112 3S 0.00000 0.30239 113 3PX 0.00000 0.00000 0.10753 114 3PY 0.00000 0.00000 0.00000 0.05313 115 3PZ 0.09296 0.00000 0.00000 0.00000 0.09325 116 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00197 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00011 0.00000 -0.00013 0.00000 123 2S 0.00000 0.00956 0.00000 0.01037 0.00000 124 2PX 0.00000 0.00000 0.02165 0.00000 0.00000 125 2PY 0.00000 0.03203 0.00000 0.01886 0.00000 126 2PZ 0.01211 0.00000 0.00000 0.00000 0.01873 127 3S 0.00000 -0.01174 0.00000 -0.00775 0.00000 128 3PX 0.00000 0.00000 0.02493 0.00000 0.00000 129 3PY 0.00000 -0.00774 0.00000 0.00238 0.00000 130 3PZ 0.01873 0.00000 0.00000 0.00000 0.02709 131 4XX 0.00000 -0.00101 0.00000 -0.00166 0.00000 132 4YY 0.00000 0.00361 0.00000 0.00143 0.00000 133 4ZZ 0.00000 -0.00207 0.00000 -0.00096 0.00000 134 4XY 0.00000 0.00000 0.00113 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00234 0.00000 0.00000 0.00000 0.00113 137 17 C 1S 0.00000 0.00006 0.00014 0.00007 0.00002 138 2S -0.00012 -0.00090 -0.00168 -0.00102 0.00026 139 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 140 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 141 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 142 3S -0.00044 0.00149 -0.00489 -0.00286 0.00277 143 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 144 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 145 3PZ 0.00036 -0.00045 -0.00620 -0.00134 0.00048 146 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 147 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 148 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 149 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 150 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 151 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 152 18 H 1S 0.00000 -0.00418 0.00003 -0.00397 -0.00012 153 2S -0.00030 -0.01562 -0.00006 -0.00811 0.00007 154 19 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 155 2S 0.00051 0.00239 -0.00041 -0.00054 0.00259 156 20 H 1S 0.05490 0.05282 0.00177 0.01252 0.02525 157 2S 0.03133 0.03771 -0.00039 0.01030 0.02356 158 21 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 159 2S 0.00516 -0.01942 -0.00293 0.00273 -0.00508 160 2PX 0.01963 0.00361 0.00058 0.00087 0.00353 161 2PY 0.00301 0.00274 -0.00034 0.00415 0.00004 162 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 163 3S 0.00746 -0.06779 -0.00105 0.00117 -0.01270 164 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 165 3PY 0.00482 0.00726 -0.00035 0.01063 0.00017 166 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 167 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 168 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 169 4ZZ -0.00046 0.00073 0.00114 0.00015 -0.00059 170 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 171 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 172 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 173 22 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 174 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 175 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 176 2PY -0.00004 -0.00391 0.00057 -0.00410 0.00089 177 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 178 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 179 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 180 3PY -0.00068 -0.01561 0.00190 -0.00971 0.00219 181 3PZ -0.00024 0.00201 -0.00340 -0.00488 -0.00289 182 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 183 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 184 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 185 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 188 23 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 189 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00027 0.00124 118 4ZZ -0.00019 -0.00008 0.00166 119 4XY 0.00000 0.00000 0.00000 0.00146 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 -0.00027 0.00000 0.00000 0.00000 123 2S -0.00061 0.00367 -0.00064 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00205 0.00000 125 2PY -0.00167 0.00315 -0.00128 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00101 0.00361 -0.00207 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00113 0.00000 129 3PY -0.00166 0.00143 -0.00096 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00004 -0.00005 0.00000 0.00000 0.00000 132 4YY -0.00005 -0.00005 -0.00004 0.00000 0.00000 133 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00001 0.00002 0.00002 0.00001 139 2PX 0.00005 -0.00002 0.00006 0.00004 0.00006 140 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 141 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 142 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 143 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 144 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 145 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 153 2S 0.00023 -0.00027 0.00027 0.00001 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00009 0.00000 -0.00016 -0.00001 -0.00003 156 20 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 157 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 158 21 O 1S -0.00006 0.00001 0.00000 -0.00005 -0.00008 159 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 160 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 161 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 162 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 163 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 164 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 165 3PY 0.00147 -0.00054 0.00045 0.00071 0.00077 166 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 167 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 168 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 169 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 170 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 171 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 172 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 176 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 178 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 179 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 180 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 181 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00009 0.00001 0.00003 0.00000 0.00001 121 122 123 124 125 121 4YZ 0.00192 122 16 C 1S 0.00000 2.05255 123 2S 0.00000 -0.01389 0.33288 124 2PX 0.00000 0.00000 0.00000 0.34620 125 2PY 0.00000 0.00000 0.00000 0.00000 0.43070 126 2PZ 0.00234 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.03170 0.22133 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.09508 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.07004 130 3PZ 0.00113 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00093 -0.00929 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00072 0.00000 0.00000 133 4ZZ 0.00000 -0.00124 -0.00291 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 -0.00018 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00016 -0.00030 -0.00018 139 2PX 0.00004 0.00000 -0.00038 -0.00036 -0.00014 140 2PY 0.00000 0.00000 -0.00003 -0.00032 0.00000 141 2PZ 0.00002 0.00000 -0.00024 -0.00061 -0.00016 142 3S 0.00008 0.00009 -0.00098 -0.00291 -0.00149 143 3PX 0.00006 0.00018 -0.00204 -0.00095 -0.00093 144 3PY -0.00006 0.00001 -0.00026 -0.00173 -0.00001 145 3PZ 0.00004 0.00012 -0.00154 -0.00360 -0.00101 146 4XX 0.00000 0.00000 0.00004 0.00011 -0.00001 147 4YY 0.00000 0.00000 -0.00002 -0.00006 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00001 149 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 152 18 H 1S 0.00004 -0.00236 0.03822 0.00580 0.03853 153 2S 0.00022 -0.00192 0.02241 0.00246 0.02222 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00009 -0.00002 -0.00001 156 20 H 1S 0.00377 0.00000 -0.00020 -0.00001 -0.00045 157 2S 0.00064 0.00024 -0.00382 -0.00027 -0.00595 158 21 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 159 2S 0.00056 0.00000 -0.00003 -0.00003 -0.00007 160 2PX 0.00116 0.00000 -0.00005 0.00010 -0.00012 161 2PY 0.00016 0.00000 -0.00016 -0.00010 -0.00034 162 2PZ -0.00003 0.00000 0.00000 -0.00008 -0.00014 163 3S 0.00085 -0.00001 -0.00015 -0.00043 0.00138 164 3PX 0.00070 0.00004 -0.00104 0.00070 -0.00111 165 3PY 0.00045 0.00011 -0.00329 -0.00122 -0.00346 166 3PZ 0.00002 -0.00001 0.00015 -0.00130 -0.00196 167 4XX -0.00001 0.00000 0.00000 -0.00001 -0.00005 168 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00005 169 4ZZ -0.00001 0.00000 0.00000 0.00001 -0.00002 170 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 172 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 173 22 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 174 2S 0.00000 -0.00002 0.00104 0.00849 0.00171 175 2PX 0.00001 -0.00024 0.01219 0.01590 0.00661 176 2PY 0.00001 -0.00005 0.00218 0.00602 -0.00067 177 2PZ 0.00000 -0.00011 0.00478 0.01887 0.00318 178 3S 0.00000 0.00061 -0.00734 0.01468 -0.00371 179 3PX 0.00007 -0.00226 0.02342 0.01029 0.00755 180 3PY 0.00009 -0.00071 0.00625 0.00942 -0.00375 181 3PZ -0.00001 -0.00096 0.00742 0.01889 0.00399 182 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 183 4YY 0.00000 -0.00001 0.00012 0.00061 0.00000 184 4ZZ 0.00000 -0.00001 0.00009 0.00030 0.00043 185 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 186 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 187 4YZ 0.00000 -0.00004 0.00036 0.00123 0.00018 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00017 0.00068 0.00002 126 127 128 129 130 126 2PZ 0.37881 127 3S 0.00000 0.30242 128 3PX 0.00000 0.00000 0.10753 129 3PY 0.00000 0.00000 0.00000 0.05313 130 3PZ 0.09296 0.00000 0.00000 0.00000 0.09324 131 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00197 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 0.00006 0.00014 0.00007 0.00002 138 2S -0.00012 -0.00090 -0.00168 -0.00102 0.00026 139 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 140 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 141 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 142 3S -0.00044 0.00149 -0.00489 -0.00286 0.00277 143 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 144 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 145 3PZ 0.00036 -0.00045 -0.00619 -0.00134 0.00048 146 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 147 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 148 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 149 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 150 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 151 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 152 18 H 1S 0.05489 0.05282 0.00177 0.01253 0.02525 153 2S 0.03133 0.03770 -0.00039 0.01031 0.02356 154 19 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 155 2S 0.00051 0.00239 -0.00041 -0.00054 0.00258 156 20 H 1S 0.00000 -0.00418 0.00003 -0.00397 -0.00012 157 2S -0.00030 -0.01562 -0.00006 -0.00811 0.00007 158 21 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 159 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 160 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 161 2PY -0.00004 -0.00391 0.00057 -0.00411 0.00089 162 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 163 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 164 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 165 3PY -0.00068 -0.01561 0.00190 -0.00972 0.00219 166 3PZ -0.00024 0.00201 -0.00340 -0.00487 -0.00289 167 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 168 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 169 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 170 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 173 22 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 174 2S 0.00516 -0.01942 -0.00292 0.00273 -0.00508 175 2PX 0.01963 0.00361 0.00059 0.00087 0.00354 176 2PY 0.00301 0.00274 -0.00034 0.00415 0.00004 177 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 178 3S 0.00746 -0.06779 -0.00105 0.00117 -0.01270 179 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 180 3PY 0.00481 0.00726 -0.00035 0.01064 0.00017 181 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 182 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 183 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 184 4ZZ -0.00046 0.00073 0.00114 0.00015 -0.00059 185 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 186 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 187 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 188 23 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 189 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 131 132 133 134 135 131 4XX 0.00284 132 4YY -0.00027 0.00124 133 4ZZ -0.00019 -0.00008 0.00166 134 4XY 0.00000 0.00000 0.00000 0.00146 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00001 0.00002 0.00002 0.00001 139 2PX 0.00005 -0.00002 0.00005 0.00004 0.00006 140 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 141 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 142 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 143 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 144 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 145 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 153 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00009 0.00000 -0.00016 -0.00001 -0.00003 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00023 -0.00027 0.00027 0.00001 0.00001 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 161 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 163 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 164 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 165 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 166 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S -0.00006 0.00001 0.00000 -0.00005 -0.00008 174 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 175 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 176 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 177 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 178 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 179 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 180 3PY 0.00147 -0.00054 0.00045 0.00071 0.00077 181 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 182 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 183 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 184 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 185 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 186 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 187 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00009 0.00001 0.00003 0.00000 0.00001 136 137 138 139 140 136 4YZ 0.00192 137 17 C 1S 0.00000 2.04980 138 2S 0.00002 -0.01427 0.34292 139 2PX 0.00004 0.00000 0.00000 0.42798 140 2PY 0.00000 0.00000 0.00000 0.00000 0.29266 141 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 142 3S 0.00008 -0.02762 0.21130 0.00000 0.00000 143 3PX 0.00006 0.00000 0.00000 0.08852 0.00000 144 3PY -0.00006 0.00000 0.00000 0.00000 0.04043 145 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00141 0.00019 0.00000 0.00000 147 4YY 0.00000 -0.00104 -0.00728 0.00000 0.00000 148 4ZZ 0.00000 -0.00140 -0.00030 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00377 0.00000 0.00000 0.00000 0.00000 153 2S 0.00064 0.00000 0.00020 0.00020 0.00017 154 19 H 1S 0.00000 -0.00189 0.03298 0.00485 0.00000 155 2S 0.00001 -0.00105 0.01600 0.00407 0.00000 156 20 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 157 2S 0.00022 0.00000 0.00020 0.00020 0.00017 158 21 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00042 159 2S 0.00000 -0.00001 0.00022 0.00238 0.00832 160 2PX 0.00001 -0.00005 0.00252 -0.00015 0.00935 161 2PY 0.00001 -0.00022 0.01256 0.01063 0.02340 162 2PZ 0.00000 -0.00005 0.00249 0.00213 0.01089 163 3S 0.00000 0.00084 -0.01440 0.00278 0.00788 164 3PX 0.00007 -0.00032 0.00325 -0.00392 0.00864 165 3PY 0.00009 -0.00300 0.02932 0.01404 0.01970 166 3PZ -0.00001 -0.00029 0.00287 0.00123 0.01196 167 4XX 0.00000 0.00000 -0.00010 -0.00008 -0.00038 168 4YY 0.00000 -0.00016 0.00280 0.00180 0.00191 169 4ZZ 0.00000 0.00000 -0.00007 0.00002 -0.00017 170 4XY 0.00000 -0.00006 0.00072 0.00006 0.00037 171 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 172 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00074 173 22 O 1S -0.00003 0.00000 -0.00001 -0.00012 -0.00042 174 2S 0.00056 -0.00001 0.00022 0.00238 0.00832 175 2PX 0.00116 -0.00005 0.00252 -0.00015 0.00935 176 2PY 0.00016 -0.00022 0.01256 0.01063 0.02342 177 2PZ -0.00003 -0.00005 0.00248 0.00213 0.01088 178 3S 0.00085 0.00084 -0.01440 0.00278 0.00788 179 3PX 0.00070 -0.00032 0.00325 -0.00392 0.00864 180 3PY 0.00045 -0.00300 0.02932 0.01404 0.01971 181 3PZ 0.00002 -0.00029 0.00287 0.00123 0.01196 182 4XX -0.00001 0.00000 -0.00010 -0.00008 -0.00038 183 4YY 0.00001 -0.00016 0.00280 0.00181 0.00191 184 4ZZ -0.00001 0.00000 -0.00007 0.00001 -0.00017 185 4XY -0.00003 -0.00006 0.00072 0.00006 0.00037 186 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 187 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00074 188 23 H 1S 0.00000 -0.00189 0.03334 0.09738 0.00000 189 2S -0.00001 -0.00112 0.01681 0.05687 0.00000 141 142 143 144 145 141 2PZ 0.42493 142 3S 0.00000 0.23350 143 3PX 0.00000 0.00000 0.06205 144 3PY 0.00000 0.00000 0.00000 0.02607 145 3PZ 0.08274 0.00000 0.00000 0.00000 0.06494 146 4XX 0.00000 0.00151 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00812 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00201 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00014 0.00015 0.00019 0.00008 153 2S 0.00029 0.00131 0.00123 0.00115 0.00056 154 19 H 1S 0.09575 0.04348 0.00167 0.00000 0.04188 155 2S 0.05687 0.03016 0.00183 0.00000 0.02579 156 20 H 1S 0.00000 0.00014 0.00015 0.00018 0.00008 157 2S 0.00029 0.00131 0.00123 0.00115 0.00056 158 21 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 159 2S 0.00236 -0.01601 -0.00145 0.00067 -0.00118 160 2PX 0.00233 0.00166 0.00018 0.00391 0.00263 161 2PY 0.01133 0.01000 0.00431 0.00085 0.00439 162 2PZ -0.00004 0.00124 0.00177 0.00528 0.00255 163 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 164 3PX 0.00160 0.00174 0.00062 0.00456 0.00430 165 3PY 0.01543 0.02200 0.00669 -0.00009 0.00681 166 3PZ -0.00395 -0.00041 0.00233 0.00760 0.00837 167 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 168 4YY 0.00188 0.00289 0.00087 0.00032 0.00093 169 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 170 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 171 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 172 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 173 22 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 174 2S 0.00236 -0.01601 -0.00145 0.00067 -0.00118 175 2PX 0.00233 0.00166 0.00018 0.00391 0.00263 176 2PY 0.01132 0.01000 0.00431 0.00085 0.00439 177 2PZ -0.00004 0.00124 0.00176 0.00527 0.00255 178 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 179 3PX 0.00160 0.00174 0.00062 0.00457 0.00430 180 3PY 0.01543 0.02200 0.00669 -0.00009 0.00681 181 3PZ -0.00395 -0.00042 0.00232 0.00760 0.00838 182 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 183 4YY 0.00188 0.00289 0.00087 0.00032 0.00092 184 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 185 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 186 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 187 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 188 23 H 1S 0.00388 0.03986 0.04871 0.00000 0.00027 189 2S 0.00316 0.02108 0.04009 0.00000 -0.00020 146 147 148 149 150 146 4XX 0.00335 147 4YY -0.00041 0.00343 148 4ZZ -0.00055 -0.00046 0.00350 149 4XY 0.00000 0.00000 0.00000 0.00248 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 154 19 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00060 155 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 158 21 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 159 2S -0.00028 0.00199 -0.00022 0.00093 0.00019 160 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 161 2PY 0.00007 -0.00048 0.00008 0.00225 0.00099 162 2PZ 0.00032 0.00163 0.00003 0.00135 -0.00001 163 3S -0.00146 0.00617 -0.00165 0.00069 0.00008 164 3PX -0.00113 0.00172 0.00131 0.00056 0.00004 165 3PY 0.00042 -0.00079 0.00022 0.00092 0.00063 166 3PZ 0.00138 0.00233 -0.00138 0.00087 0.00003 167 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 168 4YY -0.00001 -0.00006 0.00002 0.00014 0.00015 169 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 170 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 171 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 173 22 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 174 2S -0.00028 0.00199 -0.00022 0.00093 0.00019 175 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 176 2PY 0.00007 -0.00048 0.00008 0.00225 0.00099 177 2PZ 0.00032 0.00163 0.00003 0.00135 -0.00001 178 3S -0.00146 0.00617 -0.00165 0.00069 0.00008 179 3PX -0.00113 0.00172 0.00131 0.00056 0.00004 180 3PY 0.00042 -0.00079 0.00022 0.00092 0.00063 181 3PZ 0.00137 0.00233 -0.00138 0.00087 0.00003 182 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 183 4YY -0.00001 -0.00006 0.00002 0.00014 0.00015 184 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 185 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 186 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 188 23 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 189 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 151 152 153 154 155 151 4YZ 0.00274 152 18 H 1S 0.00000 0.21549 153 2S 0.00000 0.10063 0.12398 154 19 H 1S 0.00000 0.00000 -0.00001 0.22400 155 2S 0.00000 -0.00001 -0.00038 0.12136 0.19868 156 20 H 1S 0.00000 0.00000 -0.00015 0.00000 -0.00001 157 2S 0.00000 -0.00015 0.00011 -0.00001 -0.00038 158 21 O 1S -0.00005 0.00000 0.00000 0.00000 0.00005 159 2S 0.00114 0.00000 0.00003 -0.00004 -0.00073 160 2PX 0.00132 0.00000 0.00010 0.00002 0.00089 161 2PY 0.00250 0.00000 0.00014 -0.00003 -0.00090 162 2PZ -0.00012 0.00000 -0.00001 -0.00026 -0.00755 163 3S 0.00088 0.00001 0.00029 -0.00186 -0.00584 164 3PX 0.00085 0.00002 0.00085 0.00063 0.00420 165 3PY 0.00103 0.00003 0.00122 -0.00064 -0.00312 166 3PZ 0.00059 0.00000 -0.00018 -0.00614 -0.03000 167 4XX -0.00006 0.00000 0.00000 -0.00001 -0.00022 168 4YY 0.00018 0.00000 0.00002 0.00000 -0.00014 169 4ZZ 0.00000 0.00000 -0.00001 0.00009 0.00078 170 4XY 0.00007 0.00000 0.00000 0.00000 0.00002 171 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 172 4YZ 0.00000 0.00000 -0.00001 0.00003 -0.00016 173 22 O 1S -0.00005 0.00000 0.00016 0.00000 0.00005 174 2S 0.00114 -0.00006 -0.00225 -0.00004 -0.00073 175 2PX 0.00132 -0.00004 -0.00058 0.00002 0.00089 176 2PY 0.00250 -0.00001 -0.00012 -0.00003 -0.00090 177 2PZ -0.00012 -0.00014 -0.00326 -0.00026 -0.00755 178 3S 0.00088 -0.00308 -0.01369 -0.00186 -0.00584 179 3PX 0.00085 -0.00017 0.00034 0.00063 0.00420 180 3PY 0.00103 -0.00010 -0.00030 -0.00064 -0.00312 181 3PZ 0.00060 -0.00288 -0.01158 -0.00614 -0.03000 182 4XX -0.00006 0.00003 0.00011 -0.00001 -0.00022 183 4YY 0.00018 0.00000 0.00015 0.00000 -0.00014 184 4ZZ 0.00000 0.00008 0.00047 0.00009 0.00078 185 4XY 0.00007 0.00001 0.00002 0.00000 0.00002 186 4XZ 0.00000 0.00006 0.00007 0.00001 0.00003 187 4YZ 0.00000 0.00001 0.00004 0.00003 -0.00016 188 23 H 1S 0.00000 0.00000 0.00000 -0.00073 -0.01284 189 2S 0.00000 0.00000 0.00008 -0.01186 -0.04733 156 157 158 159 160 156 20 H 1S 0.21549 157 2S 0.10062 0.12398 158 21 O 1S 0.00000 0.00016 2.07557 159 2S -0.00006 -0.00225 -0.04159 0.50359 160 2PX -0.00004 -0.00058 0.00000 0.00000 0.64787 161 2PY -0.00001 -0.00012 0.00000 0.00000 0.00000 162 2PZ -0.00014 -0.00326 0.00000 0.00000 0.00000 163 3S -0.00308 -0.01369 -0.04102 0.45247 0.00000 164 3PX -0.00017 0.00034 0.00000 0.00000 0.20359 165 3PY -0.00010 -0.00030 0.00000 0.00000 0.00000 166 3PZ -0.00288 -0.01158 0.00000 0.00000 0.00000 167 4XX 0.00003 0.00011 -0.00051 -0.00156 0.00000 168 4YY 0.00000 0.00015 -0.00042 -0.00456 0.00000 169 4ZZ 0.00008 0.00047 -0.00047 -0.00300 0.00000 170 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 171 4XZ 0.00006 0.00007 0.00000 0.00000 0.00000 172 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00014 0.00000 -0.00001 0.00000 177 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 178 3S 0.00001 0.00029 -0.00002 0.00039 0.00000 179 3PX 0.00002 0.00085 0.00000 0.00000 0.00005 180 3PY 0.00003 0.00122 0.00002 -0.00063 0.00000 181 3PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00023 189 2S 0.00000 0.00008 0.00006 -0.00107 -0.00553 161 162 163 164 165 161 2PY 0.66559 162 2PZ 0.00000 0.71655 163 3S 0.00000 0.00000 0.75619 164 3PX 0.00000 0.00000 0.00000 0.26575 165 3PY 0.21181 0.00000 0.00000 0.00000 0.26980 166 3PZ 0.00000 0.23213 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 168 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 169 4ZZ 0.00000 0.00000 -0.00452 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00002 174 2S -0.00001 0.00000 0.00039 0.00000 -0.00063 175 2PX 0.00000 0.00000 0.00000 0.00005 0.00000 176 2PY -0.00009 0.00000 -0.00113 0.00000 -0.00629 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00113 0.00000 0.00661 0.00000 -0.00516 179 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 180 3PY -0.00629 0.00000 -0.00515 0.00000 -0.02517 181 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00006 183 4YY 0.00001 0.00000 -0.00029 0.00000 0.00002 184 4ZZ 0.00000 0.00000 0.00002 0.00000 -0.00005 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 0.00003 -0.00164 -0.00522 -0.00040 189 2S -0.00102 0.00091 -0.00219 -0.02178 -0.00267 166 167 168 169 170 166 3PZ 0.30854 167 4XX 0.00000 0.00104 168 4YY 0.00000 -0.00011 0.00294 169 4ZZ 0.00000 0.00001 -0.00008 0.00079 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 177 2PZ 0.00014 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00002 -0.00029 0.00002 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 -0.00006 0.00002 -0.00005 0.00000 181 3PZ 0.00162 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00076 0.00010 0.00000 -0.00001 0.00003 189 2S 0.00433 0.00072 -0.00028 -0.00023 -0.00009 171 172 173 174 175 171 4XZ 0.00045 172 4YZ 0.00000 0.00151 173 22 O 1S 0.00000 0.00000 2.07557 174 2S 0.00000 0.00000 -0.04159 0.50359 175 2PX 0.00000 0.00000 0.00000 0.00000 0.64787 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.04102 0.45247 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.20359 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00051 -0.00156 0.00000 183 4YY 0.00000 0.00000 -0.00042 -0.00456 0.00000 184 4ZZ 0.00000 0.00000 -0.00047 -0.00300 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00000 0.00000 -0.00005 -0.00023 189 2S 0.00002 0.00001 0.00006 -0.00107 -0.00553 176 177 178 179 180 176 2PY 0.66557 177 2PZ 0.00000 0.71657 178 3S 0.00000 0.00000 0.75619 179 3PX 0.00000 0.00000 0.00000 0.26574 180 3PY 0.21180 0.00000 0.00000 0.00000 0.26979 181 3PZ 0.00000 0.23215 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00452 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 0.00003 -0.00164 -0.00522 -0.00040 189 2S -0.00102 0.00091 -0.00219 -0.02178 -0.00267 181 182 183 184 185 181 3PZ 0.30856 182 4XX 0.00000 0.00104 183 4YY 0.00000 -0.00011 0.00294 184 4ZZ 0.00000 0.00001 -0.00008 0.00079 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00076 0.00010 0.00000 -0.00001 0.00003 189 2S 0.00433 0.00072 -0.00028 -0.00023 -0.00009 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00000 0.00151 188 23 H 1S 0.00001 0.00000 0.22350 189 2S 0.00002 0.00001 0.11454 0.16576 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64893 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50003 7 3PX 0.32199 8 3PY 0.20203 9 3PZ 0.30108 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64894 19 2PY 0.74795 20 2PZ 0.68316 21 3S 0.50003 22 3PX 0.32198 23 3PY 0.20204 24 3PZ 0.30108 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72534 35 2PZ 0.68246 36 3S 0.59622 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25792 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68461 50 2PZ 0.69614 51 3S 0.58932 52 3PX 0.33283 53 3PY 0.27009 54 3PZ 0.28726 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72499 64 2PY 0.68461 65 2PZ 0.69614 66 3S 0.58933 67 3PX 0.33283 68 3PY 0.27010 69 3PZ 0.28726 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00716 74 4XZ 0.00969 75 4YZ 0.00762 76 6 C 1S 1.99262 77 2S 0.70383 78 2PX 0.61234 79 2PY 0.72535 80 2PZ 0.68247 81 3S 0.59620 82 3PX 0.32770 83 3PY 0.24310 84 3PZ 0.25792 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53199 98 2S 0.32149 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32410 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75708 111 2PZ 0.65430 112 3S 0.49497 113 3PX 0.25387 114 3PY 0.17399 115 3PZ 0.26760 116 4XX -0.00743 117 4YY 0.00526 118 4ZZ -0.00002 119 4XY 0.01112 120 4XZ 0.01090 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59316 125 2PY 0.75709 126 2PZ 0.65429 127 3S 0.49499 128 3PX 0.25387 129 3PY 0.17400 130 3PZ 0.26760 131 4XX -0.00742 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70993 139 2PX 0.72993 140 2PY 0.53053 141 2PZ 0.72498 142 3S 0.45538 143 3PX 0.24757 144 3PY 0.09851 145 3PZ 0.23709 146 4XX 0.01406 147 4YY 0.00334 148 4ZZ 0.01373 149 4XY 0.01769 150 4XZ 0.00681 151 4YZ 0.01935 152 18 H 1S 0.52971 153 2S 0.30213 154 19 H 1S 0.54160 155 2S 0.31779 156 20 H 1S 0.52971 157 2S 0.30213 158 21 O 1S 1.99234 159 2S 0.89932 160 2PX 0.93693 161 2PY 0.96353 162 2PZ 1.01239 163 3S 1.00628 164 3PX 0.52120 165 3PY 0.55963 166 3PZ 0.56884 167 4XX 0.00128 168 4YY -0.00122 169 4ZZ -0.00485 170 4XY 0.00766 171 4XZ 0.00371 172 4YZ 0.00695 173 22 O 1S 1.99234 174 2S 0.89932 175 2PX 0.93692 176 2PY 0.96351 177 2PZ 1.01242 178 3S 1.00629 179 3PX 0.52120 180 3PY 0.55961 181 3PZ 0.56887 182 4XX 0.00128 183 4YY -0.00122 184 4ZZ -0.00485 185 4XY 0.00766 186 4XZ 0.00371 187 4YZ 0.00695 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906246 0.509961 -0.043948 -0.031230 -0.023525 0.553385 2 C 0.509961 4.906305 0.553354 -0.023523 -0.031229 -0.043952 3 C -0.043948 0.553354 4.999304 0.374480 -0.033026 -0.022705 4 C -0.031230 -0.023523 0.374480 5.060550 0.333676 -0.033027 5 C -0.023525 -0.031229 -0.033026 0.333676 5.060544 0.374486 6 C 0.553385 -0.043952 -0.022705 -0.033027 0.374486 4.999280 7 H 0.367131 -0.051750 0.006076 -0.000156 0.005698 -0.052127 8 H -0.051748 0.367132 -0.052127 0.005698 -0.000156 0.006076 9 H 0.007379 -0.042416 0.361915 -0.051197 0.005215 0.000137 10 H 0.001073 0.003494 -0.033808 0.352752 -0.027674 0.001389 11 H 0.003494 0.001073 0.001388 -0.027673 0.352750 -0.033807 12 H -0.042416 0.007379 0.000137 0.005215 -0.051198 0.361915 13 H -0.005866 0.001688 0.002384 -0.034064 0.375828 -0.039441 14 H 0.001689 -0.005868 -0.039440 0.375827 -0.034062 0.002383 15 C -0.016893 -0.022841 -0.006325 -0.014421 -0.004120 0.109690 16 C -0.022836 -0.016912 0.109713 -0.004127 -0.014417 -0.006324 17 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 18 H 0.002108 -0.004215 -0.018645 0.000462 0.000286 0.001042 19 H -0.000061 -0.000061 0.000713 0.000522 0.000522 0.000713 20 H -0.004215 0.002108 0.001041 0.000286 0.000461 -0.018637 21 O 0.000580 0.000474 -0.000388 0.000321 -0.004492 -0.010799 22 O 0.000474 0.000580 -0.010801 -0.004491 0.000320 -0.000388 23 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 7 8 9 10 11 12 1 C 0.367131 -0.051748 0.007379 0.001073 0.003494 -0.042416 2 C -0.051750 0.367132 -0.042416 0.003494 0.001073 0.007379 3 C 0.006076 -0.052127 0.361915 -0.033808 0.001388 0.000137 4 C -0.000156 0.005698 -0.051197 0.352752 -0.027673 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.352750 -0.051198 6 C -0.052127 0.006076 0.000137 0.001389 -0.033807 0.361915 7 H 0.624217 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624215 -0.007993 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007993 0.613630 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605942 -0.012410 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012410 0.605944 -0.000666 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000666 0.613630 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042574 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042572 0.004406 -0.000112 15 C 0.000631 -0.000074 0.001100 0.000554 -0.010502 -0.008906 16 C -0.000074 0.000631 -0.008909 -0.010499 0.000554 0.001100 17 C 0.000000 0.000000 -0.000038 -0.000290 -0.000290 -0.000038 18 H 0.000020 0.000298 -0.000380 0.000522 -0.000050 -0.000034 19 H 0.000000 0.000000 0.000009 -0.001798 -0.001799 0.000009 20 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000380 21 O -0.000014 0.000001 -0.000011 0.000123 0.013072 0.000524 22 O 0.000001 -0.000014 0.000524 0.013069 0.000123 -0.000011 23 H 0.000000 0.000000 0.000000 0.000258 0.000258 0.000000 13 14 15 16 17 18 1 C -0.005866 0.001689 -0.016893 -0.022836 -0.000126 0.002108 2 C 0.001688 -0.005868 -0.022841 -0.016912 -0.000126 -0.004215 3 C 0.002384 -0.039440 -0.006325 0.109713 0.000261 -0.018645 4 C -0.034064 0.375827 -0.014421 -0.004127 -0.000444 0.000462 5 C 0.375828 -0.034062 -0.004120 -0.014417 -0.000445 0.000286 6 C -0.039441 0.002383 0.109690 -0.006324 0.000261 0.001042 7 H -0.000050 -0.000001 0.000631 -0.000074 0.000000 0.000020 8 H -0.000001 -0.000050 -0.000074 0.000631 0.000000 0.000298 9 H -0.000112 -0.000656 0.001100 -0.008909 -0.000038 -0.000380 10 H 0.004405 -0.042572 0.000554 -0.010499 -0.000290 0.000522 11 H -0.042574 0.004406 -0.010502 0.000554 -0.000290 -0.000050 12 H -0.000656 -0.000112 -0.008906 0.001100 -0.000038 -0.000034 13 H 0.602108 -0.012450 0.002064 0.000341 -0.000014 0.000003 14 H -0.012450 0.602105 0.000341 0.002065 -0.000014 -0.000059 15 C 0.002064 0.000341 4.923701 0.490185 -0.058170 -0.042181 16 C 0.000341 0.002065 0.490185 4.923721 -0.058171 0.381023 17 C -0.000014 -0.000014 -0.058170 -0.058171 4.669088 0.005648 18 H 0.000003 -0.000059 -0.042181 0.381023 0.005648 0.540731 19 H 0.000088 0.000088 0.004885 0.004884 0.360630 -0.000394 20 H -0.000059 0.000003 0.381022 -0.042182 0.005649 -0.000192 21 O 0.000029 -0.000028 0.230634 -0.039161 0.255629 0.002500 22 O -0.000028 0.000029 -0.039161 0.230623 0.255638 -0.036734 23 H -0.000002 -0.000002 0.003980 0.003981 0.366199 0.000082 19 20 21 22 23 1 C -0.000061 -0.004215 0.000580 0.000474 0.000006 2 C -0.000061 0.002108 0.000474 0.000580 0.000006 3 C 0.000713 0.001041 -0.000388 -0.010801 -0.000074 4 C 0.000522 0.000286 0.000321 -0.004491 0.000065 5 C 0.000522 0.000461 -0.004492 0.000320 0.000065 6 C 0.000713 -0.018637 -0.010799 -0.000388 -0.000074 7 H 0.000000 0.000298 -0.000014 0.000001 0.000000 8 H 0.000000 0.000020 0.000001 -0.000014 0.000000 9 H 0.000009 -0.000034 -0.000011 0.000524 0.000000 10 H -0.001798 -0.000050 0.000123 0.013069 0.000258 11 H -0.001799 0.000522 0.013072 0.000123 0.000258 12 H 0.000009 -0.000380 0.000524 -0.000011 0.000000 13 H 0.000088 -0.000059 0.000029 -0.000028 -0.000002 14 H 0.000088 0.000003 -0.000028 0.000029 -0.000002 15 C 0.004885 0.381022 0.230634 -0.039161 0.003980 16 C 0.004884 -0.042182 -0.039161 0.230623 0.003981 17 C 0.360630 0.005649 0.255629 0.255638 0.366199 18 H -0.000394 -0.000192 0.002500 -0.036734 0.000082 19 H 0.665393 -0.000394 -0.050902 -0.050903 -0.072749 20 H -0.000394 0.540717 -0.036733 0.002500 0.000082 21 O -0.050902 -0.036733 8.190588 -0.042473 -0.035478 22 O -0.050903 0.002500 -0.042473 8.190607 -0.035479 23 H -0.072749 0.000082 -0.035478 -0.035479 0.618342 Mulliken charges: 1 1 C -0.110661 2 C -0.110662 3 C -0.149478 4 C -0.285499 5 C -0.285508 6 C -0.149477 7 H 0.115827 8 H 0.115826 9 H 0.122808 10 H 0.146522 11 H 0.146524 12 H 0.122806 13 H 0.146376 14 H 0.146377 15 C 0.074804 16 C 0.074791 17 C 0.199162 18 H 0.168160 19 H 0.140605 20 H 0.168164 21 O -0.473994 22 O -0.474006 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005165 2 C 0.005164 3 C -0.026670 4 C 0.007400 5 C 0.007393 6 C -0.026672 15 C 0.242968 16 C 0.242951 17 C 0.490300 21 O -0.473994 22 O -0.474006 Electronic spatial extent (au): = 1462.9380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0003 XZ= -2.5913 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0003 XZ= -2.5913 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3445 YYY= -0.0009 ZZZ= -4.5866 XYY= 4.5874 XXY= 0.0013 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0005 YYZ= -4.6289 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4005 YYYY= -454.0310 ZZZZ= -400.8080 XXXY= -0.0033 XXXZ= -25.2339 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= 1.4102 ZZZY= -0.0020 XXYY= -270.3243 XXZZ= -230.4654 YYZZ= -137.0201 XXYZ= 0.0021 YYXZ= -2.4751 ZZXY= 0.0005 N-N= 6.505225327424D+02 E-N=-2.466013634439D+03 KE= 4.958562835228D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176838 29.026234 2 O -19.176829 29.026275 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889985 7 O -10.186413 15.884532 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169361 15.876088 11 O -10.168859 15.885790 12 O -1.107125 2.296509 13 O -1.013172 2.785700 14 O -0.829084 1.400509 15 O -0.765898 1.721632 16 O -0.733689 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895178 19 O -0.614509 1.756400 20 O -0.603976 1.457282 21 O -0.584675 1.408519 22 O -0.532357 1.336066 23 O -0.511506 1.178769 24 O -0.494175 0.996075 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142208 28 O -0.441062 1.574500 29 O -0.405576 1.357474 30 O -0.397902 1.212946 31 O -0.389630 1.719079 32 O -0.384144 1.292313 33 O -0.373262 1.574616 34 O -0.355249 2.367377 35 O -0.348812 1.413686 36 O -0.328576 1.796841 37 O -0.319424 1.469866 38 O -0.317079 1.391343 39 O -0.286252 1.368572 40 O -0.198000 1.279610 41 O -0.185602 1.798685 42 V -0.006976 1.479624 43 V 0.010181 1.673664 44 V 0.083769 0.939867 45 V 0.112318 0.984330 46 V 0.119120 1.771751 47 V 0.122465 1.841679 48 V 0.123158 1.000070 49 V 0.135169 1.073543 50 V 0.144246 1.535755 51 V 0.145263 1.041256 52 V 0.163925 1.653018 53 V 0.171448 1.388963 54 V 0.177644 1.367543 55 V 0.192704 1.270968 56 V 0.197719 2.353036 57 V 0.203004 1.219676 58 V 0.228813 1.314950 59 V 0.236115 1.143401 60 V 0.242695 1.411899 61 V 0.249130 1.439857 62 V 0.304401 1.683434 63 V 0.313613 1.479601 64 V 0.326623 1.752519 65 V 0.370110 2.525413 66 V 0.432155 1.929601 67 V 0.473978 1.814192 68 V 0.477943 1.842594 69 V 0.491399 1.615895 70 V 0.508272 2.036049 71 V 0.523157 2.095919 72 V 0.546506 2.522762 73 V 0.547872 1.755642 74 V 0.548669 2.108021 75 V 0.568897 2.371412 76 V 0.579354 2.171799 77 V 0.607446 2.323647 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359074 81 V 0.663102 2.521630 82 V 0.678638 2.532028 83 V 0.712839 2.399739 84 V 0.722949 2.418598 85 V 0.740950 2.512555 86 V 0.751917 2.579598 87 V 0.775338 2.173981 88 V 0.795756 2.393423 89 V 0.798761 2.614822 90 V 0.810662 2.533637 91 V 0.828479 2.500894 92 V 0.841991 2.285379 93 V 0.854436 2.766171 94 V 0.864519 2.706298 95 V 0.880619 2.597233 96 V 0.884471 2.488857 97 V 0.885196 2.711274 98 V 0.887091 2.867974 99 V 0.898057 2.577375 100 V 0.913801 2.700590 101 V 0.937174 2.656082 102 V 0.940277 2.589277 103 V 0.951221 2.714823 104 V 1.007968 2.256232 105 V 1.014398 2.335447 106 V 1.022973 2.836242 107 V 1.027190 2.465832 108 V 1.092044 3.076263 109 V 1.099175 2.655386 110 V 1.114142 2.822273 111 V 1.149189 2.615958 112 V 1.151809 2.999929 113 V 1.189378 2.470827 114 V 1.204063 2.547912 115 V 1.251299 2.394840 116 V 1.264444 2.522744 117 V 1.367270 2.620181 118 V 1.370432 2.851950 119 V 1.398344 2.557560 120 V 1.427158 2.655786 121 V 1.432169 2.569786 122 V 1.438608 2.643348 123 V 1.475732 2.604467 124 V 1.492054 2.727515 125 V 1.526436 2.731790 126 V 1.585309 2.729161 127 V 1.639972 2.848226 128 V 1.661073 2.867750 129 V 1.720400 2.847927 130 V 1.723417 2.955680 131 V 1.758448 2.889984 132 V 1.770896 3.084123 133 V 1.794201 3.089679 134 V 1.859995 3.080298 135 V 1.877739 3.223169 136 V 1.885290 3.368957 137 V 1.908434 3.243741 138 V 1.935588 3.247647 139 V 1.958243 3.420415 140 V 1.976491 3.549537 141 V 1.978279 3.713532 142 V 1.981006 3.536318 143 V 2.000548 3.502650 144 V 2.019344 3.666131 145 V 2.041527 3.521298 146 V 2.088854 3.490859 147 V 2.120259 3.689686 148 V 2.140780 3.517666 149 V 2.160265 3.640904 150 V 2.230027 3.505795 151 V 2.254890 3.549558 152 V 2.262095 3.557702 153 V 2.279786 3.600076 154 V 2.291937 3.680203 155 V 2.309522 3.817467 156 V 2.318514 3.601860 157 V 2.371179 3.779060 158 V 2.401491 3.844871 159 V 2.434364 3.875191 160 V 2.448044 3.771076 161 V 2.451422 3.854450 162 V 2.484059 3.927441 163 V 2.522273 3.909369 164 V 2.545402 4.007239 165 V 2.598868 4.362493 166 V 2.627360 4.427670 167 V 2.645162 4.262086 168 V 2.675716 4.223322 169 V 2.692961 4.304411 170 V 2.694418 4.369139 171 V 2.736161 4.291609 172 V 2.765832 4.302918 173 V 2.803847 4.577469 174 V 2.866821 4.485871 175 V 2.879867 4.651795 176 V 2.944551 4.768068 177 V 3.105787 4.916534 178 V 3.131138 4.838642 179 V 4.006178 10.862382 180 V 4.105671 10.794412 181 V 4.127679 10.147675 182 V 4.252013 10.394788 183 V 4.268110 10.249955 184 V 4.362040 10.479329 185 V 4.370216 10.258817 186 V 4.448550 10.340453 187 V 4.489380 10.367804 188 V 4.649641 10.705346 189 V 4.874503 11.552502 Total kinetic energy from orbitals= 4.958562835228D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C9H12O2|HJK114|29-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.1 182766829,-0.7045983188,-0.6566241867|C,-2.1184913504,0.7031573777,-0. 6574631382|C,-1.1762191052,1.3643950952,0.1155984479|C,-0.7296330126,0 .7798023237,1.4401336857|C,-0.7293684907,-0.7783555745,1.4410555946|C, -1.1758636654,-1.3646549197,0.1172543369|H,-2.6837730946,-1.2456467533 ,-1.4128490115|H,-2.6841522934,1.2431351506,-1.4143282696|H,-1.0740864 727,2.4445253571,0.0209458605|H,0.2531500574,1.1845449414,1.705697507| H,0.2535757791,-1.1824533656,1.7070148576|H,-1.0733686151,-2.444858075 8,0.0238412389|H,-1.4188600217,-1.1408283409,2.2161557498|H,-1.4193210 251,1.1429588389,2.2147365315|C,0.7399121151,-0.695030759,-0.997787289 7|C,0.7396185381,0.6941861997,-0.9985834759|C,2.4318859525,0.000671317 1,0.3345830112|H,0.4595977321,1.3435702553,-1.8112375949|H,2.265067050 1,0.0012729274,1.4205034239|H,0.4600243935,-1.3455144289,-1.8096011484 |O,1.8233442014,-1.1477814855,-0.2485317785|O,1.8229269398,1.148209206 9,-0.249881468|H,3.5085030707,0.000735031,0.118941116||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.488669|RMSD=7.559e-009|RMSF=1.483e-005|Dip ole=0.1114326,-0.0000735,-0.1023614|Quadrupole=-1.0450141,-1.3285775,2 .3735916,0.0012175,2.0471488,0.0026089|PG=C01 [X(C9H12O2)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 19 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:19:35 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3LYP-TS-NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1182766829,-0.7045983188,-0.6566241867 C,0,-2.1184913504,0.7031573777,-0.6574631382 C,0,-1.1762191052,1.3643950952,0.1155984479 C,0,-0.7296330126,0.7798023237,1.4401336857 C,0,-0.7293684907,-0.7783555745,1.4410555946 C,0,-1.1758636654,-1.3646549197,0.1172543369 H,0,-2.6837730946,-1.2456467533,-1.4128490115 H,0,-2.6841522934,1.2431351506,-1.4143282696 H,0,-1.0740864727,2.4445253571,0.0209458605 H,0,0.2531500574,1.1845449414,1.705697507 H,0,0.2535757791,-1.1824533656,1.7070148576 H,0,-1.0733686151,-2.4448580758,0.0238412389 H,0,-1.4188600217,-1.1408283409,2.2161557498 H,0,-1.4193210251,1.1429588389,2.2147365315 C,0,0.7399121151,-0.695030759,-0.9977872897 C,0,0.7396185381,0.6941861997,-0.9985834759 C,0,2.4318859525,0.0006713171,0.3345830112 H,0,0.4595977321,1.3435702553,-1.8112375949 H,0,2.2650670501,0.0012729274,1.4205034239 H,0,0.4600243935,-1.3455144289,-1.8096011484 O,0,1.8233442014,-1.1477814855,-0.2485317785 O,0,1.8229269398,1.1482092069,-0.249881468 H,0,3.5085030707,0.000735031,0.118941116 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3154 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3156 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.3515 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4245 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4542 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7791 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2857 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4526 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7793 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2864 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2442 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2241 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9728 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5317 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7328 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.652 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7311 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4986 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6814 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.6632 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2788 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.668 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7308 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6634 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2787 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4986 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6823 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6674 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2464 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2248 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 98.9688 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5328 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 93.7279 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.6519 calculate D2E/DX2 analytically ! ! A31 A(4,10,19) 123.5208 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 123.5209 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 106.815 calculate D2E/DX2 analytically ! ! A34 A(6,15,20) 88.4707 calculate D2E/DX2 analytically ! ! A35 A(6,15,21) 106.8881 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 127.1095 calculate D2E/DX2 analytically ! ! A37 A(16,15,21) 108.9966 calculate D2E/DX2 analytically ! ! A38 A(20,15,21) 114.2789 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 106.8195 calculate D2E/DX2 analytically ! ! A40 A(3,16,18) 88.478 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.8888 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 127.1059 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 108.9944 calculate D2E/DX2 analytically ! ! A44 A(18,16,22) 114.2768 calculate D2E/DX2 analytically ! ! A45 A(19,17,21) 109.8872 calculate D2E/DX2 analytically ! ! A46 A(19,17,22) 109.8879 calculate D2E/DX2 analytically ! ! A47 A(19,17,23) 110.0597 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 107.3902 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.7869 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 109.7874 calculate D2E/DX2 analytically ! ! A51 A(10,19,11) 60.4378 calculate D2E/DX2 analytically ! ! A52 A(10,19,17) 104.4816 calculate D2E/DX2 analytically ! ! A53 A(11,19,17) 104.4799 calculate D2E/DX2 analytically ! ! A54 A(15,21,17) 106.8828 calculate D2E/DX2 analytically ! ! A55 A(16,22,17) 106.8832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0029 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1616 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1586 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4372 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6742 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -65.2474 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4737 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5851 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 100.8417 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4437 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.6778 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.2486 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.47 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.5915 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -100.8377 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6273 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5823 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.988 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5752 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6202 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.8095 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -70.0209 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 54.9342 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.3638 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -56.5237 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 71.971 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -173.0831 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 64.8967 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -166.6086 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -51.6628 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) -178.4094 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,18) -49.9147 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 65.0311 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0047 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.7612 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.7019 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7708 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0049 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.532 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6916 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5424 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0055 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,19) -101.4493 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,19) 24.122 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,19) 142.832 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.6184 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5744 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) 70.0224 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5734 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6195 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) -54.9325 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.9971 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.81 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,15) -169.362 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -24.1139 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 101.457 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) -142.8236 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 56.5216 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,20) -71.9733 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,21) 173.0811 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -64.8993 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,20) 166.6058 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,21) 51.6602 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) 178.4068 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,20) 49.9119 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,21) -65.0337 calculate D2E/DX2 analytically ! ! D68 D(4,10,19,11) -26.0723 calculate D2E/DX2 analytically ! ! D69 D(4,10,19,17) 72.5778 calculate D2E/DX2 analytically ! ! D70 D(5,11,19,10) 26.0687 calculate D2E/DX2 analytically ! ! D71 D(5,11,19,17) -72.5842 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) 0.0008 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,18) -101.1782 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,22) 115.1534 calculate D2E/DX2 analytically ! ! D75 D(20,15,16,3) 101.168 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,18) -0.011 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,22) -143.6794 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,3) -115.1497 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,18) 143.6713 calculate D2E/DX2 analytically ! ! D80 D(21,15,16,22) 0.0029 calculate D2E/DX2 analytically ! ! D81 D(6,15,21,17) -109.4631 calculate D2E/DX2 analytically ! ! D82 D(16,15,21,17) 5.6402 calculate D2E/DX2 analytically ! ! D83 D(20,15,21,17) 154.4321 calculate D2E/DX2 analytically ! ! D84 D(3,16,22,17) 109.463 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) -5.6448 calculate D2E/DX2 analytically ! ! D86 D(18,16,22,17) -154.4243 calculate D2E/DX2 analytically ! ! D87 D(21,17,19,10) -90.2997 calculate D2E/DX2 analytically ! ! D88 D(21,17,19,11) -27.6594 calculate D2E/DX2 analytically ! ! D89 D(22,17,19,10) 27.6601 calculate D2E/DX2 analytically ! ! D90 D(22,17,19,11) 90.3003 calculate D2E/DX2 analytically ! ! D91 D(23,17,19,10) 148.6808 calculate D2E/DX2 analytically ! ! D92 D(23,17,19,11) -148.679 calculate D2E/DX2 analytically ! ! D93 D(19,17,21,15) 110.464 calculate D2E/DX2 analytically ! ! D94 D(22,17,21,15) -9.0329 calculate D2E/DX2 analytically ! ! D95 D(23,17,21,15) -128.3525 calculate D2E/DX2 analytically ! ! D96 D(19,17,22,16) -110.4618 calculate D2E/DX2 analytically ! ! D97 D(21,17,22,16) 9.0347 calculate D2E/DX2 analytically ! ! D98 D(23,17,22,16) 128.354 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118277 -0.704598 -0.656624 2 6 0 -2.118491 0.703157 -0.657463 3 6 0 -1.176219 1.364395 0.115598 4 6 0 -0.729633 0.779802 1.440134 5 6 0 -0.729368 -0.778356 1.441056 6 6 0 -1.175864 -1.364655 0.117254 7 1 0 -2.683773 -1.245647 -1.412849 8 1 0 -2.684152 1.243135 -1.414328 9 1 0 -1.074086 2.444525 0.020946 10 1 0 0.253150 1.184545 1.705698 11 1 0 0.253576 -1.182453 1.707015 12 1 0 -1.073369 -2.444858 0.023841 13 1 0 -1.418860 -1.140828 2.216156 14 1 0 -1.419321 1.142959 2.214737 15 6 0 0.739912 -0.695031 -0.997787 16 6 0 0.739619 0.694186 -0.998583 17 6 0 2.431886 0.000671 0.334583 18 1 0 0.459598 1.343570 -1.811238 19 1 0 2.265067 0.001273 1.420503 20 1 0 0.460024 -1.345514 -1.809601 21 8 0 1.823344 -1.147781 -0.248532 22 8 0 1.822927 1.148209 -0.249881 23 1 0 3.508503 0.000735 0.118941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400944 1.386628 0.000000 4 C 2.920303 2.516886 1.515118 0.000000 5 C 2.516896 2.920329 2.558885 1.558158 0.000000 6 C 1.386616 2.400954 2.729051 2.558872 1.515109 7 H 1.088299 2.165176 3.379525 4.007570 3.490391 8 H 2.165178 1.088298 2.151567 3.490383 4.007595 9 H 3.386209 2.140884 1.089069 2.214508 3.538715 10 H 3.843578 3.382447 2.145660 1.095538 2.210963 11 H 3.382428 3.843564 3.326162 2.210966 1.095540 12 H 2.140881 3.386216 3.811746 3.538711 2.214512 13 H 2.988703 3.485320 3.278317 2.183132 1.098893 14 H 3.485214 2.988611 2.124738 1.098891 2.183132 15 C 2.878494 3.200191 3.025297 3.205956 2.848453 16 C 3.200172 2.878409 2.315387 2.848398 3.205954 17 C 4.709976 4.709944 3.863434 3.438676 3.438705 18 H 3.489063 2.896182 2.527653 3.507637 4.061234 19 H 4.901675 4.901650 3.924708 3.094305 3.094331 20 H 2.896164 3.489014 3.705037 4.061161 3.507577 21 O 3.987396 4.373930 3.929504 3.617301 3.083427 22 O 4.373948 3.987352 3.029057 3.083413 3.617338 23 H 5.723604 5.723571 4.879160 4.507138 4.507164 6 7 8 9 10 6 C 0.000000 7 H 2.151551 0.000000 8 H 3.379534 2.488782 0.000000 9 H 3.811757 4.273667 2.468939 0.000000 10 H 3.326207 4.925107 4.285527 2.487468 0.000000 11 H 2.145654 4.285506 4.925090 4.214320 2.366999 12 H 1.089068 2.468925 4.273669 4.889384 4.214363 13 H 2.124743 3.844563 4.523788 4.218125 2.909217 14 H 3.278236 4.523677 3.844469 2.574098 1.748717 15 C 2.315580 3.492431 3.956540 3.766327 3.328449 16 C 3.025391 3.956536 3.492334 2.718943 2.791100 17 C 3.863574 5.547684 5.547635 4.285164 2.833443 18 H 3.705172 4.091887 3.170298 2.630815 3.526577 19 H 3.924821 5.837269 5.837231 4.367859 2.351442 20 H 2.527700 3.170307 4.091845 4.479821 4.336049 21 O 3.029205 4.656106 5.233841 4.623028 3.424072 22 O 3.929634 5.233869 4.656040 3.185352 2.507949 23 H 4.879302 6.499549 6.499496 5.194405 3.810056 11 12 13 14 15 11 H 0.000000 12 H 2.487473 0.000000 13 H 1.748713 2.574121 0.000000 14 H 2.909279 4.218072 2.283788 0.000000 15 C 2.791068 2.719119 3.897238 4.284951 0.000000 16 C 3.328404 3.766414 4.284957 3.897158 1.389217 17 C 2.833441 4.285322 4.435266 4.435267 2.263181 18 H 4.336051 4.479921 5.091241 4.447364 2.212729 19 H 2.351466 4.367994 3.938118 3.938143 2.942629 20 H 3.526443 2.630848 4.447339 5.091143 1.077269 21 O 2.507895 3.185520 4.072668 4.672265 1.392908 22 O 3.424076 4.623157 4.672282 4.072658 2.264910 23 H 3.810048 5.194566 5.475435 5.475444 3.065333 16 17 18 19 20 16 C 0.000000 17 C 2.263198 0.000000 18 H 1.077273 3.209025 0.000000 19 H 2.942635 1.098659 3.937719 0.000000 20 H 2.212759 3.209047 2.689085 3.937714 0.000000 21 O 2.264925 1.424531 3.241711 2.073915 2.081989 22 O 1.392928 1.424526 2.081986 2.073918 3.241741 23 H 3.065364 1.098001 3.850275 1.800055 3.850310 21 22 23 21 O 0.000000 22 O 2.295991 0.000000 23 H 2.072170 2.072171 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109591 0.703767 -0.726870 2 6 0 2.109532 -0.703989 -0.726762 3 6 0 1.193899 -1.364522 0.078253 4 6 0 0.792584 -0.778953 1.416773 5 6 0 0.792622 0.779206 1.416648 6 6 0 1.194075 1.364528 0.078071 7 1 0 2.649214 1.244196 -1.502201 8 1 0 2.649110 -1.244586 -1.502006 9 1 0 1.088428 -2.444696 -0.012150 10 1 0 -0.180700 -1.183323 1.715783 11 1 0 -0.180669 1.183675 1.715510 12 1 0 1.088659 2.444689 -0.012544 13 1 0 1.508062 1.142063 2.167678 14 1 0 1.508077 -1.141725 2.167791 15 6 0 -0.758524 0.694533 -0.970915 16 6 0 -0.758500 -0.694684 -0.970780 17 6 0 -2.404469 0.000059 0.418531 18 1 0 -0.506308 -1.344668 -1.792021 19 1 0 -2.200924 0.000153 1.498170 20 1 0 -0.506211 1.344417 -1.792193 21 8 0 -1.815849 1.148000 -0.185661 22 8 0 -1.815877 -1.147991 -0.185468 23 1 0 -3.487778 0.000062 0.239519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100522 1.0126935 0.9486278 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986548321637 1.329926957393 -1.373584850474 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 3.986548321637 1.329926957393 -1.373584850474 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 3.986548321637 1.329926957393 -1.373584850474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986548321637 1.329926957393 -1.373584850474 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986437112649 -1.330346264291 -1.373380807237 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 3.986437112649 -1.330346264291 -1.373380807237 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 3.986437112649 -1.330346264291 -1.373380807237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986437112649 -1.330346264291 -1.373380807237 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256142328479 -2.578573078848 0.147877419616 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 2.256142328479 -2.578573078848 0.147877419616 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 2.256142328479 -2.578573078848 0.147877419616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256142328479 -2.578573078848 0.147877419616 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497766161461 -1.472006978872 2.677313576601 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 1.497766161461 -1.472006978872 2.677313576601 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 1.497766161461 -1.472006978872 2.677313576601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497766161461 -1.472006978872 2.677313576601 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497837982432 1.472485267885 2.677076852426 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 1.497837982432 1.472485267885 2.677076852426 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 1.497837982432 1.472485267885 2.677076852426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497837982432 1.472485267885 2.677076852426 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256474468318 2.578585023277 0.147533713509 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 2.256474468318 2.578585023277 0.147533713509 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 2.256474468318 2.578585023277 0.147533713509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256474468318 2.578585023277 0.147533713509 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006288729714 2.351190525182 -2.838748212892 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 5.006288729714 2.351190525182 -2.838748212892 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006091782162 -2.351926544394 -2.838380039798 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 5.006091782162 -2.351926544394 -2.838380039798 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056830438664 -4.619805019685 -0.022960030814 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 2.056830438664 -4.619805019685 -0.022960030814 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.341473360794 -2.236157038510 3.242359119811 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 -0.341473360794 -2.236157038510 3.242359119811 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.341414696174 2.236822253916 3.241844055759 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 -0.341414696174 2.236822253916 3.241844055759 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057267858869 4.619792306234 -0.023705326842 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 2.057267858869 4.619792306234 -0.023705326842 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.849823853137 2.158185955722 4.096317099563 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 2.849823853137 2.158185955722 4.096317099563 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.849852656156 -2.157547275732 4.096530980791 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 2.849852656156 -2.157547275732 4.096530980791 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433403491271 1.312477505832 -1.834764196948 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 -1.433403491271 1.312477505832 -1.834764196948 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 -1.433403491271 1.312477505832 -1.834764196948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433403491271 1.312477505832 -1.834764196948 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433356832867 -1.312762562172 -1.834508175670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433356832867 -1.312762562172 -1.834508175670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433356832867 -1.312762562172 -1.834508175670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433356832867 -1.312762562172 -1.834508175670 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.543786999454 0.000110824725 0.790908585076 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 -4.543786999454 0.000110824725 0.790908585076 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 -4.543786999454 0.000110824725 0.790908585076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.543786999454 0.000110824725 0.790908585076 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.956784134699 -2.541055197353 -3.386429818572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.956784134699 -2.541055197353 -3.386429818572 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.159144344492 0.000289224613 2.831131895353 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -4.159144344492 0.000289224613 2.831131895353 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956600893684 2.540579395086 -3.386754515346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.956600893684 2.540579395086 -3.386754515346 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 -3.431457442940 2.169405571576 -0.350848222849 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 O21 Shell 60 SP 3 bf 159 - 162 -3.431457442940 2.169405571576 -0.350848222849 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 O21 Shell 61 SP 1 bf 163 - 166 -3.431457442940 2.169405571576 -0.350848222849 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 -3.431457442940 2.169405571576 -0.350848222849 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 -3.431510810025 -2.169388846443 -0.350484600720 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 64 SP 3 bf 174 - 177 -3.431510810025 -2.169388846443 -0.350484600720 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 65 SP 1 bf 178 - 181 -3.431510810025 -2.169388846443 -0.350484600720 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 -3.431510810025 -2.169388846443 -0.350484600720 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590946173447 0.000117444288 0.452624680152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590946173447 0.000117444288 0.452624680152 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225327424 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex-1-EXO-B3LYP-TS-NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668968 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10712 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24269 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09204 1.09917 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26210 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 2 2S 0.00011 0.00001 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00117 0.00009 0.00019 0.00041 0.00110 7 3PX 0.00046 -0.00005 -0.00024 0.00002 -0.00054 8 3PY 0.00016 -0.00022 -0.00025 0.00017 -0.00035 9 3PZ -0.00027 0.00008 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 0.00000 0.00002 0.00007 0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00068 -0.00096 0.00019 0.00041 -0.00110 22 3PX -0.00028 0.00037 -0.00024 0.00002 0.00054 23 3PY 0.00027 -0.00003 0.00025 -0.00017 -0.00035 24 3PZ 0.00021 -0.00019 0.00019 -0.00007 -0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 28 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 30 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00007 -0.00013 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00068 0.00093 -0.00079 0.00148 0.00369 37 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 38 3PY -0.00033 0.00036 -0.00067 0.00037 0.00137 39 3PZ -0.00013 -0.00020 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 47 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 48 2PX 0.00003 -0.00001 0.00006 0.00013 0.00015 49 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 50 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00027 51 3S 0.00048 0.00011 0.00051 -0.00023 0.00028 52 3PX -0.00002 -0.00012 -0.00002 -0.00054 -0.00141 53 3PY 0.00012 -0.00016 -0.00001 0.00019 0.00084 54 3PZ -0.00035 0.00030 -0.00041 -0.00027 -0.00056 55 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 -0.00003 60 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 62 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 63 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 64 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 65 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 66 3S -0.00016 0.00047 0.00051 -0.00023 -0.00028 67 3PX -0.00009 -0.00008 -0.00002 -0.00054 0.00141 68 3PY 0.00020 -0.00002 0.00001 -0.00019 0.00084 69 3PZ 0.00043 -0.00015 -0.00041 -0.00027 0.00056 70 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 71 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 74 4XZ 0.00003 0.00000 -0.00003 -0.00001 0.00003 75 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 76 6 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 77 2S -0.00015 -0.00001 0.00012 -0.00041 0.00085 78 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 79 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S 0.00114 -0.00011 -0.00079 0.00148 -0.00369 82 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 83 3PY -0.00048 0.00010 0.00067 -0.00037 0.00137 84 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 85 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 86 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 87 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 88 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 89 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 90 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 92 2S -0.00008 0.00006 0.00012 -0.00020 0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 94 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 96 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 97 10 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 98 2S 0.00011 -0.00043 0.00010 -0.00027 -0.00023 99 11 H 1S 0.00010 -0.00001 -0.00007 -0.00004 0.00018 100 2S -0.00043 -0.00013 0.00010 -0.00027 0.00023 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 102 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 103 13 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 104 2S -0.00012 0.00003 0.00012 0.00049 -0.00082 105 14 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 106 2S 0.00009 -0.00009 0.00012 0.00049 0.00082 107 15 C 1S 0.00001 0.00000 -0.00012 0.70217 -0.70224 108 2S 0.00028 0.00014 -0.00038 0.03461 -0.03560 109 2PX -0.00026 -0.00003 -0.00006 -0.00041 0.00036 110 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 111 2PZ 0.00021 0.00002 0.00002 0.00060 -0.00067 112 3S -0.00223 -0.00033 0.00089 -0.00716 0.01899 113 3PX 0.00110 -0.00011 -0.00066 -0.00005 -0.00024 114 3PY -0.00060 -0.00022 -0.00057 -0.00047 -0.00480 115 3PZ -0.00095 0.00018 0.00080 -0.00080 0.00264 116 4XX 0.00012 0.00000 0.00007 -0.00639 0.00611 117 4YY 0.00013 -0.00008 -0.00003 -0.00645 0.00589 118 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 119 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 120 4XZ -0.00007 0.00000 -0.00018 -0.00019 0.00019 121 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 122 16 C 1S -0.00001 0.00001 -0.00012 0.70190 0.70251 123 2S -0.00002 0.00031 -0.00038 0.03459 0.03561 124 2PX 0.00011 -0.00024 -0.00006 -0.00041 -0.00036 125 2PY 0.00002 -0.00015 -0.00014 -0.00024 0.00010 126 2PZ -0.00008 0.00019 0.00002 0.00060 0.00067 127 3S 0.00086 -0.00209 0.00089 -0.00716 -0.01899 128 3PX -0.00065 0.00089 -0.00066 -0.00005 0.00024 129 3PY -0.00012 0.00063 0.00057 0.00047 -0.00480 130 3PZ 0.00064 -0.00072 0.00080 -0.00080 -0.00264 131 4XX -0.00007 0.00010 0.00007 -0.00639 -0.00611 132 4YY -0.00013 0.00007 -0.00003 -0.00645 -0.00590 133 4ZZ -0.00005 0.00004 -0.00003 -0.00635 -0.00605 134 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 135 4XZ 0.00003 -0.00006 -0.00018 -0.00019 -0.00019 136 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 137 17 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 138 2S 0.00017 0.00031 0.04864 -0.00058 0.00000 139 2PX 0.00008 0.00014 0.00077 0.00008 0.00000 140 2PY 0.00037 -0.00021 0.00000 0.00000 0.00008 141 2PZ -0.00010 -0.00018 -0.00066 -0.00010 0.00000 142 3S -0.00141 -0.00248 -0.01350 0.00274 0.00000 143 3PX -0.00021 -0.00037 -0.00060 0.00136 0.00000 144 3PY -0.00099 0.00056 0.00000 0.00000 0.00025 145 3PZ 0.00029 0.00050 -0.00001 -0.00099 0.00000 146 4XX 0.00004 0.00007 -0.00875 0.00007 0.00000 147 4YY 0.00019 0.00034 -0.00875 0.00003 0.00000 148 4ZZ 0.00005 0.00009 -0.00878 0.00002 0.00000 149 4XY 0.00012 -0.00007 0.00000 0.00000 -0.00002 150 4XZ -0.00005 -0.00008 -0.00006 -0.00025 0.00000 151 4YZ -0.00014 0.00008 0.00000 0.00000 0.00003 152 18 H 1S 0.00002 0.00012 0.00006 -0.00026 -0.00012 153 2S 0.00010 0.00006 0.00039 0.00139 0.00070 154 19 H 1S 0.00006 0.00010 -0.00007 -0.00013 0.00000 155 2S 0.00008 0.00014 0.00276 -0.00005 0.00000 156 20 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 157 2S 0.00000 0.00012 0.00039 0.00139 -0.00070 158 21 O 1S 0.95711 0.26344 -0.00007 -0.00003 0.00014 159 2S 0.02479 0.00689 0.00001 0.00009 0.00035 160 2PX 0.00025 0.00007 0.00009 -0.00008 0.00006 161 2PY -0.00086 -0.00021 0.00000 -0.00004 -0.00003 162 2PZ -0.00010 -0.00001 -0.00006 0.00006 -0.00002 163 3S 0.01277 0.00332 0.00114 0.00000 -0.00351 164 3PX 0.00037 -0.00001 -0.00053 0.00028 -0.00045 165 3PY -0.00034 -0.00019 0.00039 0.00072 0.00031 166 3PZ -0.00015 -0.00004 0.00039 -0.00014 -0.00008 167 4XX -0.00793 -0.00216 -0.00010 -0.00015 0.00038 168 4YY -0.00799 -0.00224 -0.00050 -0.00004 0.00038 169 4ZZ -0.00794 -0.00216 -0.00002 -0.00008 0.00034 170 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 171 4XZ 0.00003 0.00003 0.00020 0.00032 -0.00037 172 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 173 22 O 1S -0.26343 0.95711 -0.00007 -0.00003 -0.00014 174 2S -0.00677 0.02483 0.00001 0.00009 -0.00035 175 2PX -0.00007 0.00025 0.00009 -0.00008 -0.00006 176 2PY -0.00026 0.00084 0.00000 0.00004 -0.00003 177 2PZ 0.00004 -0.00009 -0.00006 0.00006 0.00002 178 3S -0.00369 0.01267 0.00114 0.00000 0.00351 179 3PX -0.00020 0.00031 -0.00053 0.00028 0.00045 180 3PY -0.00001 0.00039 -0.00039 -0.00072 0.00031 181 3PZ 0.00004 -0.00014 0.00039 -0.00014 0.00008 182 4XX 0.00220 -0.00792 -0.00010 -0.00015 -0.00038 183 4YY 0.00216 -0.00802 -0.00050 -0.00004 -0.00038 184 4ZZ 0.00220 -0.00793 -0.00002 -0.00008 -0.00034 185 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 186 4XZ 0.00001 0.00004 0.00020 0.00032 0.00037 187 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 188 23 H 1S 0.00009 0.00015 -0.00018 -0.00007 0.00000 189 2S 0.00007 0.00012 0.00240 0.00015 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 1 1 C 1S -0.01062 0.01311 -0.00068 0.00056 0.70367 2 2S -0.00007 0.00020 -0.00022 0.00022 0.03495 3 2PX 0.00001 0.00013 0.00005 -0.00008 -0.00024 4 2PY 0.00014 -0.00008 0.00007 0.00004 0.00014 5 2PZ 0.00011 -0.00017 -0.00011 0.00007 -0.00002 6 3S -0.01040 0.00421 0.00052 -0.00042 -0.00767 7 3PX 0.00389 -0.00154 -0.00034 0.00050 0.00093 8 3PY 0.00111 0.00033 0.00003 -0.00006 -0.00066 9 3PZ -0.00419 0.00148 0.00032 -0.00030 -0.00042 10 4XX 0.00020 -0.00025 -0.00007 0.00004 -0.00673 11 4YY 0.00028 -0.00024 -0.00002 0.00003 -0.00678 12 4ZZ 0.00022 -0.00029 -0.00004 0.00003 -0.00667 13 4XY -0.00009 0.00013 -0.00007 0.00002 0.00000 14 4XZ -0.00003 0.00003 -0.00005 0.00004 -0.00011 15 4YZ 0.00008 -0.00010 0.00000 0.00005 -0.00001 16 2 C 1S 0.01280 0.01098 -0.00068 -0.00056 0.69991 17 2S 0.00010 0.00019 -0.00022 -0.00022 0.03476 18 2PX 0.00001 0.00013 0.00005 0.00008 -0.00024 19 2PY 0.00015 0.00005 -0.00007 0.00004 -0.00014 20 2PZ -0.00014 -0.00015 -0.00011 -0.00007 -0.00002 21 3S 0.01099 0.00227 0.00052 0.00042 -0.00758 22 3PX -0.00411 -0.00082 -0.00034 -0.00050 0.00091 23 3PY 0.00103 -0.00052 -0.00003 -0.00006 0.00068 24 3PZ 0.00439 0.00070 0.00032 0.00030 -0.00041 25 4XX -0.00024 -0.00021 -0.00007 -0.00004 -0.00670 26 4YY -0.00032 -0.00018 -0.00002 -0.00003 -0.00675 27 4ZZ -0.00027 -0.00024 -0.00004 -0.00003 -0.00663 28 4XY -0.00011 -0.00012 0.00007 0.00002 0.00000 29 4XZ 0.00004 0.00003 -0.00005 -0.00004 -0.00011 30 4YZ 0.00010 0.00008 0.00000 0.00005 0.00001 31 3 C 1S 0.76265 0.63572 -0.01397 -0.01381 -0.01231 32 2S 0.03952 0.03171 -0.00083 -0.00073 -0.00083 33 2PX -0.00032 -0.00008 0.00001 -0.00004 -0.00019 34 2PY 0.00053 0.00006 -0.00005 0.00002 -0.00009 35 2PZ 0.00005 -0.00001 -0.00012 0.00008 0.00010 36 3S -0.02312 -0.01050 0.00286 0.00391 0.00249 37 3PX -0.00036 0.00023 -0.00061 -0.00047 0.00092 38 3PY -0.00673 -0.00052 0.00038 0.00097 0.00060 39 3PZ -0.00041 -0.00001 0.00167 0.00178 -0.00083 40 4XX -0.00652 -0.00584 -0.00001 0.00007 -0.00002 41 4YY -0.00639 -0.00565 0.00008 0.00004 0.00009 42 4ZZ -0.00655 -0.00577 -0.00013 -0.00010 0.00000 43 4XY 0.00005 0.00009 0.00003 0.00007 -0.00003 44 4XZ -0.00006 -0.00015 0.00004 0.00002 0.00008 45 4YZ -0.00004 -0.00003 -0.00006 -0.00003 0.00001 46 4 C 1S 0.01485 0.01254 0.70184 0.70237 0.00037 47 2S 0.00039 0.00047 0.03529 0.03603 -0.00015 48 2PX -0.00011 -0.00003 -0.00001 -0.00002 -0.00010 49 2PY 0.00007 0.00000 -0.00003 0.00003 -0.00004 50 2PZ -0.00022 0.00007 -0.00014 -0.00020 0.00004 51 3S 0.00777 0.00208 -0.01068 -0.01973 0.00035 52 3PX 0.00216 0.00019 0.00002 0.00000 0.00037 53 3PY 0.00033 -0.00044 0.00121 -0.00268 -0.00002 54 3PZ -0.00313 -0.00100 0.00086 0.00192 -0.00019 55 4XX -0.00018 -0.00022 -0.00627 -0.00601 -0.00007 56 4YY -0.00023 -0.00023 -0.00663 -0.00597 -0.00005 57 4ZZ -0.00022 -0.00031 -0.00637 -0.00611 0.00000 58 4XY 0.00005 0.00003 0.00000 0.00000 -0.00001 59 4XZ 0.00008 0.00005 0.00003 0.00004 -0.00004 60 4YZ -0.00017 -0.00015 -0.00006 0.00005 0.00002 61 5 C 1S -0.01237 0.01501 0.70212 -0.70209 0.00037 62 2S -0.00030 0.00053 0.03530 -0.03602 -0.00015 63 2PX 0.00010 -0.00005 -0.00001 0.00002 -0.00010 64 2PY 0.00007 -0.00001 0.00003 0.00003 0.00004 65 2PZ 0.00023 0.00003 -0.00014 0.00020 0.00004 66 3S -0.00727 0.00344 -0.01069 0.01972 0.00034 67 3PX -0.00209 0.00057 0.00002 0.00000 0.00037 68 3PY 0.00041 0.00038 -0.00120 -0.00268 0.00002 69 3PZ 0.00290 -0.00154 0.00086 -0.00192 -0.00019 70 4XX 0.00013 -0.00025 -0.00628 0.00601 -0.00007 71 4YY 0.00019 -0.00027 -0.00664 0.00597 -0.00005 72 4ZZ 0.00016 -0.00034 -0.00637 0.00611 0.00000 73 4XY 0.00004 -0.00004 0.00000 0.00000 0.00001 74 4XZ -0.00007 0.00007 0.00003 -0.00004 -0.00004 75 4YZ -0.00014 0.00018 0.00006 0.00005 -0.00002 76 6 C 1S -0.63605 0.76237 -0.01398 0.01381 -0.01238 77 2S -0.03318 0.03829 -0.00083 0.00073 -0.00084 78 2PX 0.00030 -0.00014 0.00001 0.00004 -0.00019 79 2PY 0.00051 -0.00016 0.00005 0.00002 0.00009 80 2PZ -0.00005 0.00000 -0.00012 -0.00008 0.00010 81 3S 0.02086 -0.01448 0.00286 -0.00391 0.00252 82 3PX 0.00040 0.00016 -0.00061 0.00047 0.00093 83 3PY -0.00653 0.00172 -0.00038 0.00097 -0.00061 84 3PZ 0.00040 -0.00009 0.00168 -0.00178 -0.00083 85 4XX 0.00536 -0.00692 -0.00001 -0.00007 -0.00002 86 4YY 0.00527 -0.00671 0.00008 -0.00004 0.00009 87 4ZZ 0.00541 -0.00685 -0.00013 0.00010 0.00000 88 4XY 0.00003 -0.00010 -0.00003 0.00007 0.00003 89 4XZ 0.00003 -0.00016 0.00004 -0.00002 0.00008 90 4YZ -0.00003 0.00004 0.00006 -0.00003 -0.00001 91 7 H 1S -0.00007 -0.00006 0.00001 -0.00001 -0.00031 92 2S -0.00110 0.00040 0.00026 -0.00024 0.00135 93 8 H 1S 0.00006 -0.00008 0.00001 0.00001 -0.00031 94 2S 0.00116 0.00020 0.00026 0.00024 0.00134 95 9 H 1S -0.00022 -0.00010 -0.00011 -0.00006 -0.00004 96 2S 0.00040 0.00166 -0.00002 -0.00006 0.00009 97 10 H 1S -0.00013 -0.00008 -0.00010 0.00031 0.00001 98 2S 0.00060 0.00005 0.00220 0.00211 0.00030 99 11 H 1S 0.00012 -0.00011 -0.00010 -0.00031 0.00001 100 2S -0.00058 0.00015 0.00220 -0.00211 0.00031 101 12 H 1S 0.00020 -0.00014 -0.00011 0.00006 -0.00004 102 2S -0.00010 0.00170 -0.00002 0.00006 0.00009 103 13 H 1S 0.00038 -0.00016 -0.00009 -0.00020 -0.00005 104 2S 0.00014 0.00013 0.00178 -0.00177 -0.00014 105 14 H 1S -0.00040 -0.00009 -0.00009 0.00020 -0.00005 106 2S -0.00012 0.00015 0.00178 0.00177 -0.00013 107 15 C 1S 0.00018 -0.00012 0.00002 0.00002 0.00002 108 2S 0.00122 -0.00069 -0.00013 0.00039 -0.00005 109 2PX 0.00019 -0.00012 -0.00004 0.00004 -0.00015 110 2PY 0.00009 0.00003 0.00016 0.00001 0.00000 111 2PZ 0.00006 -0.00003 -0.00015 0.00021 0.00000 112 3S -0.00898 0.00328 0.00024 -0.00368 -0.00014 113 3PX -0.00086 0.00060 -0.00033 0.00111 0.00080 114 3PY 0.00202 0.00040 -0.00049 0.00201 -0.00015 115 3PZ -0.00310 0.00095 0.00081 -0.00242 -0.00039 116 4XX 0.00004 -0.00003 -0.00012 0.00011 -0.00014 117 4YY 0.00024 -0.00018 -0.00008 0.00005 -0.00006 118 4ZZ 0.00022 -0.00018 -0.00008 0.00012 -0.00013 119 4XY 0.00006 0.00006 -0.00002 0.00005 0.00006 120 4XZ -0.00002 0.00007 -0.00005 0.00009 0.00008 121 4YZ 0.00004 0.00005 0.00006 0.00004 -0.00006 122 16 C 1S -0.00020 -0.00009 0.00002 -0.00002 0.00002 123 2S -0.00132 -0.00046 -0.00013 -0.00039 -0.00005 124 2PX -0.00021 -0.00008 -0.00004 -0.00004 -0.00014 125 2PY 0.00008 -0.00005 -0.00016 0.00001 0.00000 126 2PZ -0.00006 -0.00002 -0.00015 -0.00021 -0.00001 127 3S 0.00943 0.00161 0.00024 0.00368 -0.00014 128 3PX 0.00095 0.00044 -0.00033 -0.00111 0.00080 129 3PY 0.00192 -0.00076 0.00049 0.00201 0.00015 130 3PZ 0.00322 0.00038 0.00081 0.00242 -0.00038 131 4XX -0.00005 -0.00002 -0.00012 -0.00011 -0.00014 132 4YY -0.00027 -0.00014 -0.00008 -0.00005 -0.00006 133 4ZZ -0.00025 -0.00014 -0.00008 -0.00012 -0.00013 134 4XY 0.00004 -0.00007 0.00002 0.00005 -0.00006 135 4XZ 0.00003 0.00006 -0.00005 -0.00009 0.00008 136 4YZ 0.00003 -0.00006 -0.00006 0.00004 0.00006 137 17 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 138 2S 0.00002 0.00018 -0.00003 0.00000 -0.00008 139 2PX 0.00001 0.00010 -0.00002 0.00000 0.00000 140 2PY -0.00012 0.00001 0.00000 -0.00002 0.00000 141 2PZ 0.00001 0.00006 -0.00010 0.00000 0.00003 142 3S -0.00008 -0.00087 0.00104 0.00000 0.00030 143 3PX -0.00006 -0.00064 0.00041 0.00000 0.00000 144 3PY 0.00024 -0.00002 0.00000 0.00026 0.00000 145 3PZ -0.00002 -0.00018 0.00032 0.00000 -0.00006 146 4XX 0.00001 0.00007 -0.00007 0.00000 -0.00002 147 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 148 4ZZ 0.00001 0.00006 -0.00001 0.00000 -0.00004 149 4XY -0.00005 0.00000 0.00000 0.00003 0.00000 150 4XZ 0.00000 0.00003 -0.00001 0.00000 0.00000 151 4YZ -0.00004 0.00000 0.00000 -0.00002 0.00000 152 18 H 1S -0.00023 -0.00012 0.00008 0.00014 -0.00011 153 2S 0.00037 -0.00031 0.00057 0.00118 -0.00007 154 19 H 1S 0.00001 0.00009 -0.00004 0.00000 0.00001 155 2S 0.00003 0.00031 -0.00076 0.00000 -0.00006 156 20 H 1S 0.00021 -0.00016 0.00008 -0.00014 -0.00011 157 2S -0.00042 -0.00024 0.00058 -0.00118 -0.00007 158 21 O 1S -0.00010 0.00004 0.00006 -0.00003 -0.00004 159 2S -0.00049 0.00018 0.00028 -0.00016 -0.00019 160 2PX -0.00007 0.00004 0.00001 0.00002 0.00000 161 2PY 0.00003 0.00000 -0.00002 -0.00003 0.00001 162 2PZ -0.00002 -0.00002 0.00002 0.00001 0.00003 163 3S 0.00300 -0.00102 -0.00149 0.00146 0.00103 164 3PX 0.00126 -0.00059 -0.00023 0.00053 0.00029 165 3PY -0.00049 -0.00005 0.00044 -0.00020 -0.00015 166 3PZ -0.00019 0.00028 -0.00015 -0.00022 -0.00032 167 4XX -0.00012 0.00003 0.00016 0.00001 -0.00008 168 4YY -0.00030 0.00013 0.00011 -0.00007 -0.00011 169 4ZZ -0.00034 0.00016 0.00019 -0.00006 -0.00009 170 4XY -0.00006 0.00001 0.00004 -0.00004 -0.00004 171 4XZ -0.00002 0.00002 0.00000 0.00002 -0.00006 172 4YZ 0.00000 0.00001 0.00001 0.00004 0.00004 173 22 O 1S 0.00011 0.00002 0.00006 0.00003 -0.00004 174 2S 0.00052 0.00009 0.00028 0.00016 -0.00019 175 2PX 0.00008 0.00003 0.00001 -0.00002 0.00000 176 2PY 0.00003 0.00000 0.00002 -0.00003 -0.00001 177 2PZ 0.00002 -0.00003 0.00002 -0.00001 0.00003 178 3S -0.00313 -0.00046 -0.00149 -0.00146 0.00102 179 3PX -0.00134 -0.00036 -0.00023 -0.00053 0.00029 180 3PY -0.00047 0.00014 -0.00044 -0.00020 0.00015 181 3PZ 0.00024 0.00024 -0.00015 0.00022 -0.00032 182 4XX 0.00012 0.00001 0.00016 -0.00001 -0.00008 183 4YY 0.00032 0.00007 0.00011 0.00007 -0.00011 184 4ZZ 0.00037 0.00010 0.00019 0.00006 -0.00009 185 4XY -0.00006 0.00000 -0.00004 -0.00004 0.00004 186 4XZ 0.00002 0.00001 0.00000 -0.00002 -0.00005 187 4YZ 0.00000 -0.00001 -0.00001 0.00004 -0.00004 188 23 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 189 2S -0.00002 -0.00026 0.00013 0.00000 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10712 -1.01317 -0.82908 -0.76590 1 1 C 1S -0.70021 -0.00034 -0.00002 -0.09538 0.01854 2 2S -0.03548 0.00232 -0.00271 0.18220 -0.03477 3 2PX 0.00026 -0.00108 0.00075 -0.03994 0.00118 4 2PY 0.00029 -0.00042 -0.00050 -0.02997 0.00676 5 2PZ -0.00005 0.00015 -0.00009 0.03308 -0.00784 6 3S 0.01696 -0.00444 0.02195 0.11187 -0.03010 7 3PX -0.00239 0.00291 -0.00854 -0.00064 0.00202 8 3PY -0.00338 0.00016 -0.01026 -0.00183 0.00013 9 3PZ 0.00172 -0.00115 0.00564 -0.00174 -0.00222 10 4XX 0.00644 0.00025 -0.00018 -0.00440 0.00179 11 4YY 0.00609 0.00030 -0.00009 0.00298 -0.00056 12 4ZZ 0.00635 0.00041 -0.00045 -0.00337 0.00066 13 4XY 0.00012 0.00008 0.00026 -0.00028 0.00023 14 4XZ 0.00014 0.00007 -0.00015 -0.00711 0.00167 15 4YZ -0.00004 -0.00005 -0.00006 -0.00046 0.00014 16 2 C 1S 0.70397 -0.00034 0.00002 -0.09538 0.01854 17 2S 0.03567 0.00232 0.00271 0.18220 -0.03476 18 2PX -0.00026 -0.00108 -0.00075 -0.03994 0.00117 19 2PY 0.00029 0.00042 -0.00050 0.02998 -0.00677 20 2PZ 0.00005 0.00015 0.00009 0.03308 -0.00784 21 3S -0.01700 -0.00444 -0.02195 0.11187 -0.03009 22 3PX 0.00240 0.00292 0.00854 -0.00063 0.00202 23 3PY -0.00337 -0.00016 -0.01026 0.00183 -0.00014 24 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 25 4XX -0.00648 0.00025 0.00018 -0.00440 0.00179 26 4YY -0.00612 0.00030 0.00009 0.00298 -0.00056 27 4ZZ -0.00639 0.00041 0.00045 -0.00337 0.00066 28 4XY 0.00012 -0.00008 0.00026 0.00028 -0.00023 29 4XZ -0.00014 0.00007 0.00015 -0.00711 0.00167 30 4YZ -0.00004 0.00005 -0.00006 0.00046 -0.00014 31 3 C 1S -0.01208 -0.00188 -0.00246 -0.09139 0.01322 32 2S -0.00074 0.00225 0.00017 0.17062 -0.02626 33 2PX -0.00009 -0.00154 -0.00109 0.02433 -0.01435 34 2PY -0.00010 0.00063 -0.00058 0.04654 -0.00801 35 2PZ 0.00002 -0.00023 -0.00070 0.00318 -0.01051 36 3S 0.00446 0.00686 0.02164 0.13187 -0.01328 37 3PX 0.00093 -0.00007 -0.00423 0.00050 -0.00160 38 3PY 0.00162 0.00220 0.01160 0.01393 0.00134 39 3PZ -0.00061 -0.00034 0.00365 0.00078 -0.00607 40 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY -0.00005 -0.00001 -0.00005 0.00343 -0.00112 44 4XZ 0.00016 -0.00007 -0.00012 -0.00599 0.00192 45 4YZ 0.00006 -0.00001 0.00009 0.00074 -0.00092 46 4 C 1S 0.00027 -0.00166 -0.00115 -0.08158 0.02466 47 2S -0.00014 0.00239 0.00198 0.15286 -0.04711 48 2PX -0.00008 -0.00108 -0.00111 0.01408 -0.00546 49 2PY 0.00003 -0.00017 -0.00083 0.01819 -0.00662 50 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 51 3S -0.00017 -0.00019 -0.00794 0.11365 -0.03489 52 3PX 0.00035 -0.00161 -0.00279 0.00242 -0.00123 53 3PY 0.00006 0.00162 0.00171 0.00282 -0.00327 54 3PZ -0.00005 -0.00105 0.00241 -0.00208 0.00027 55 4XX -0.00005 0.00007 0.00018 -0.00224 0.00040 56 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 57 4ZZ -0.00001 -0.00021 -0.00035 0.00107 0.00072 58 4XY 0.00004 0.00001 0.00000 -0.00006 -0.00006 59 4XZ -0.00002 0.00030 0.00037 -0.00194 0.00065 60 4YZ -0.00001 0.00008 0.00004 0.00015 0.00012 61 5 C 1S -0.00026 -0.00166 0.00115 -0.08158 0.02466 62 2S 0.00014 0.00239 -0.00198 0.15286 -0.04712 63 2PX 0.00007 -0.00108 0.00111 0.01408 -0.00547 64 2PY 0.00003 0.00017 -0.00083 -0.01820 0.00662 65 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00014 66 3S 0.00017 -0.00019 0.00794 0.11365 -0.03490 67 3PX -0.00035 -0.00161 0.00280 0.00242 -0.00123 68 3PY 0.00006 -0.00162 0.00171 -0.00282 0.00327 69 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00027 70 4XX 0.00005 0.00007 -0.00018 -0.00224 0.00040 71 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 72 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 73 4XY 0.00004 -0.00001 0.00000 0.00006 0.00006 74 4XZ 0.00002 0.00030 -0.00037 -0.00194 0.00065 75 4YZ -0.00001 -0.00008 0.00004 -0.00015 -0.00012 76 6 C 1S 0.01202 -0.00188 0.00246 -0.09139 0.01323 77 2S 0.00074 0.00225 -0.00017 0.17062 -0.02628 78 2PX 0.00009 -0.00154 0.00109 0.02432 -0.01435 79 2PY -0.00010 -0.00063 -0.00058 -0.04654 0.00801 80 2PZ -0.00002 -0.00023 0.00070 0.00318 -0.01051 81 3S -0.00445 0.00685 -0.02164 0.13186 -0.01331 82 3PX -0.00093 -0.00007 0.00423 0.00049 -0.00160 83 3PY 0.00161 -0.00220 0.01160 -0.01393 -0.00134 84 3PZ 0.00060 -0.00034 -0.00365 0.00078 -0.00607 85 4XX 0.00009 0.00010 0.00015 -0.00551 0.00153 86 4YY 0.00006 -0.00028 0.00082 0.00086 -0.00027 87 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 88 4XY -0.00005 0.00001 -0.00005 -0.00343 0.00112 89 4XZ -0.00016 -0.00007 0.00012 -0.00599 0.00192 90 4YZ 0.00006 0.00001 0.00009 -0.00074 0.00092 91 7 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00830 92 2S -0.00074 -0.00043 0.00320 0.00181 -0.00145 93 8 H 1S -0.00025 0.00012 -0.00004 0.03707 -0.00830 94 2S 0.00075 -0.00043 -0.00320 0.00181 -0.00145 95 9 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00454 96 2S 0.00013 0.00104 0.00364 0.00635 0.00024 97 10 H 1S 0.00002 0.00209 0.00253 0.03706 -0.01329 98 2S 0.00033 0.00186 0.00187 0.00201 -0.00618 99 11 H 1S -0.00002 0.00209 -0.00253 0.03706 -0.01329 100 2S -0.00032 0.00186 -0.00187 0.00201 -0.00618 101 12 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00455 102 2S -0.00012 0.00104 -0.00365 0.00635 0.00024 103 13 H 1S 0.00005 0.00050 -0.00061 0.03922 -0.01538 104 2S 0.00007 0.00121 -0.00136 0.00320 -0.00367 105 14 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01538 106 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 107 15 C 1S -0.00001 -0.05622 0.04408 -0.02571 -0.12240 108 2S -0.00003 0.10428 -0.08664 0.05207 0.24580 109 2PX 0.00007 -0.05980 0.06052 0.01488 -0.02203 110 2PY 0.00003 -0.00910 -0.04362 -0.01419 -0.06651 111 2PZ -0.00003 0.04383 -0.04454 0.00150 -0.00992 112 3S 0.00084 0.03496 0.00910 0.03217 0.17211 113 3PX -0.00159 0.00366 -0.01822 0.00320 0.00226 114 3PY -0.00011 0.00021 -0.01692 -0.00195 -0.01028 115 3PZ 0.00139 -0.00409 0.02569 -0.00107 -0.00591 116 4XX 0.00011 0.00382 -0.00644 -0.00140 -0.00970 117 4YY 0.00005 -0.00146 0.00861 0.00137 0.00604 118 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 119 4XY 0.00002 -0.00226 0.00613 -0.00011 -0.00065 120 4XZ -0.00007 -0.01131 0.01155 0.00055 -0.00474 121 4YZ 0.00005 0.00084 -0.00359 -0.00100 -0.00231 122 16 C 1S 0.00001 -0.05621 -0.04408 -0.02571 -0.12240 123 2S 0.00003 0.10427 0.08665 0.05207 0.24580 124 2PX -0.00007 -0.05979 -0.06053 0.01488 -0.02204 125 2PY 0.00003 0.00912 -0.04361 0.01419 0.06651 126 2PZ 0.00003 0.04382 0.04455 0.00150 -0.00993 127 3S -0.00084 0.03496 -0.00910 0.03218 0.17212 128 3PX 0.00159 0.00366 0.01821 0.00320 0.00226 129 3PY -0.00011 -0.00020 -0.01692 0.00195 0.01028 130 3PZ -0.00139 -0.00408 -0.02569 -0.00107 -0.00591 131 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 132 4YY -0.00005 -0.00146 -0.00861 0.00137 0.00604 133 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 134 4XY 0.00002 0.00226 0.00613 0.00011 0.00065 135 4XZ 0.00007 -0.01131 -0.01155 0.00055 -0.00474 136 4YZ 0.00005 -0.00084 -0.00358 0.00099 0.00231 137 17 C 1S 0.00000 -0.08318 -0.00001 0.01835 0.11737 138 2S 0.00000 0.16013 0.00001 -0.03864 -0.24499 139 2PX 0.00000 0.06130 0.00000 -0.00172 0.01011 140 2PY 0.00002 0.00000 -0.12745 0.00000 0.00000 141 2PZ 0.00000 -0.05988 0.00001 0.00671 -0.00419 142 3S 0.00000 0.02856 0.00000 -0.02225 -0.17825 143 3PX 0.00000 -0.00867 0.00000 0.00494 0.00892 144 3PY -0.00011 0.00000 -0.00620 0.00000 0.00000 145 3PZ 0.00000 0.01225 0.00000 -0.00136 -0.00931 146 4XX 0.00000 -0.00115 0.00000 0.00107 0.00503 147 4YY 0.00000 0.00726 0.00000 -0.00128 -0.00324 148 4ZZ 0.00000 -0.00225 0.00000 0.00059 0.00458 149 4XY 0.00000 0.00000 -0.01755 0.00000 0.00000 150 4XZ 0.00000 -0.00959 0.00000 0.00019 -0.00357 151 4YZ 0.00001 0.00000 0.01776 0.00000 0.00000 152 18 H 1S -0.00023 0.01252 0.01447 0.01509 0.06814 153 2S -0.00031 -0.00346 -0.00848 0.00255 0.01258 154 19 H 1S 0.00000 0.02534 0.00000 -0.00826 -0.07518 155 2S 0.00000 -0.00229 0.00000 0.00195 -0.01514 156 20 H 1S 0.00023 0.01252 -0.01447 0.01509 0.06814 157 2S 0.00031 -0.00346 0.00848 0.00255 0.01258 158 21 O 1S 0.00006 -0.13126 0.15241 0.00883 0.01419 159 2S 0.00030 0.28413 -0.33478 -0.02049 -0.03361 160 2PX 0.00002 0.02240 -0.03038 0.02009 0.12267 161 2PY 0.00000 -0.08689 0.06083 0.00854 0.03558 162 2PZ -0.00003 -0.00836 0.01428 -0.01174 -0.10840 163 3S -0.00183 0.28836 -0.35799 -0.02274 -0.03741 164 3PX -0.00052 0.00923 -0.02341 0.00987 0.05543 165 3PY 0.00020 -0.05298 0.03672 0.00479 0.01554 166 3PZ 0.00040 -0.00215 0.01099 -0.00502 -0.04935 167 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 168 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 169 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 170 4XY 0.00004 -0.00045 0.00197 -0.00195 -0.01123 171 4XZ 0.00004 -0.00716 0.00771 -0.00022 -0.00388 172 4YZ -0.00003 -0.00191 0.00020 0.00132 0.01023 173 22 O 1S -0.00006 -0.13124 -0.15243 0.00883 0.01419 174 2S -0.00030 0.28411 0.33480 -0.02049 -0.03361 175 2PX -0.00002 0.02240 0.03038 0.02009 0.12267 176 2PY 0.00000 0.08688 0.06083 -0.00854 -0.03560 177 2PZ 0.00003 -0.00837 -0.01428 -0.01174 -0.10839 178 3S 0.00184 0.28833 0.35801 -0.02275 -0.03741 179 3PX 0.00052 0.00923 0.02341 0.00987 0.05543 180 3PY 0.00020 0.05298 0.03672 -0.00479 -0.01555 181 3PZ -0.00040 -0.00215 -0.01100 -0.00501 -0.04934 182 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 183 4YY -0.00019 0.00722 -0.00050 -0.00136 -0.00583 184 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00101 185 4XY 0.00004 0.00045 0.00197 0.00195 0.01123 186 4XZ -0.00005 -0.00716 -0.00772 -0.00022 -0.00388 187 4YZ -0.00003 0.00190 0.00020 -0.00132 -0.01023 188 23 H 1S 0.00000 0.02455 0.00000 -0.01042 -0.07732 189 2S 0.00000 0.00138 0.00000 0.00001 -0.01628 16 17 18 19 20 O O O O O Eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 1 1 C 1S 0.10571 0.06442 0.01275 0.00730 0.08066 2 2S -0.20539 -0.12808 -0.02555 -0.01536 -0.16377 3 2PX 0.00706 0.04457 -0.01059 0.00458 0.02124 4 2PY 0.05185 -0.07807 0.00821 -0.00965 -0.10416 5 2PZ 0.01100 -0.03742 -0.00021 0.00673 0.00048 6 3S -0.15236 -0.07288 -0.02504 -0.00484 -0.12773 7 3PX -0.00248 -0.00658 -0.00269 -0.00316 -0.00806 8 3PY 0.00493 -0.02228 0.00068 -0.00247 -0.03748 9 3PZ 0.00882 0.01008 -0.00274 0.00497 0.01708 10 4XX 0.00670 -0.00004 0.00186 -0.00029 0.00146 11 4YY -0.00490 0.00641 -0.00089 0.00069 0.00748 12 4ZZ 0.00601 -0.00096 0.00004 0.00053 0.00056 13 4XY -0.00085 0.00408 0.00012 0.00034 0.00109 14 4XZ 0.00472 0.00713 0.00106 0.00002 0.00613 15 4YZ 0.00176 -0.00269 0.00031 0.00080 0.00192 16 2 C 1S 0.10571 -0.06442 0.01275 -0.00730 -0.08066 17 2S -0.20538 0.12810 -0.02555 0.01535 0.16378 18 2PX 0.00705 -0.04458 -0.01059 -0.00458 -0.02124 19 2PY -0.05186 -0.07805 -0.00821 -0.00966 -0.10414 20 2PZ 0.01101 0.03743 -0.00021 -0.00673 -0.00048 21 3S -0.15236 0.07288 -0.02505 0.00483 0.12774 22 3PX -0.00248 0.00657 -0.00269 0.00316 0.00805 23 3PY -0.00493 -0.02228 -0.00068 -0.00247 -0.03748 24 3PZ 0.00882 -0.01008 -0.00274 -0.00497 -0.01708 25 4XX 0.00670 0.00004 0.00186 0.00029 -0.00146 26 4YY -0.00490 -0.00641 -0.00089 -0.00069 -0.00748 27 4ZZ 0.00601 0.00096 0.00004 -0.00053 -0.00057 28 4XY 0.00085 0.00408 -0.00012 0.00034 0.00109 29 4XZ 0.00472 -0.00713 0.00107 -0.00002 -0.00613 30 4YZ -0.00176 -0.00269 -0.00031 0.00080 0.00192 31 3 C 1S 0.00744 -0.12444 -0.00049 0.00480 -0.02264 32 2S -0.01413 0.24080 0.00018 -0.01118 0.04690 33 2PX -0.05827 0.02711 -0.01393 -0.00121 0.09491 34 2PY -0.01148 0.00553 0.00032 -0.00308 0.00527 35 2PZ 0.09022 0.00673 -0.00711 -0.04284 -0.13780 36 3S -0.01427 0.21043 0.00801 -0.00039 0.04356 37 3PX -0.00996 0.00285 0.00010 -0.00201 0.02376 38 3PY -0.00625 0.00250 0.00512 0.00312 -0.00099 39 3PZ 0.01543 -0.00011 -0.00379 -0.01694 -0.03504 40 4XX -0.00218 -0.00700 -0.00029 0.00204 0.00229 41 4YY -0.00061 -0.00073 0.00012 -0.00009 0.00081 42 4ZZ 0.00531 -0.00138 -0.00010 -0.00214 -0.00682 43 4XY -0.00503 0.00333 -0.00124 0.00048 0.00396 44 4XZ 0.00164 -0.00666 0.00100 0.00147 -0.00268 45 4YZ 0.00739 0.00133 -0.00059 -0.00148 -0.00523 46 4 C 1S -0.11130 -0.06711 0.00649 0.03436 0.09317 47 2S 0.21419 0.13009 -0.01233 -0.06902 -0.18928 48 2PX -0.00843 0.01550 -0.00762 -0.00345 0.01268 49 2PY 0.03641 -0.06530 -0.00103 0.03480 0.09506 50 2PZ 0.01722 -0.04147 -0.00619 -0.00551 -0.02003 51 3S 0.18757 0.10777 -0.01227 -0.06578 -0.17952 52 3PX -0.00518 0.00525 -0.00450 0.00041 0.00931 53 3PY 0.00547 -0.01784 0.00001 0.00862 0.03889 54 3PZ 0.00639 -0.00269 -0.00014 -0.00280 -0.01637 55 4XX -0.00074 0.00076 0.00011 -0.00151 -0.00477 56 4YY 0.00374 -0.00741 -0.00015 0.00369 0.01016 57 4ZZ -0.00473 0.00513 0.00047 -0.00010 0.00048 58 4XY 0.00066 -0.00119 -0.00021 0.00017 -0.00149 59 4XZ 0.00196 -0.00236 0.00017 -0.00002 -0.00246 60 4YZ -0.00143 0.00346 -0.00009 0.00087 0.00254 61 5 C 1S -0.11130 0.06711 0.00648 -0.03436 -0.09317 62 2S 0.21418 -0.13010 -0.01231 0.06901 0.18929 63 2PX -0.00843 -0.01551 -0.00761 0.00345 -0.01268 64 2PY -0.03641 -0.06529 0.00104 0.03480 0.09506 65 2PZ 0.01723 0.04148 -0.00619 0.00550 0.02002 66 3S 0.18756 -0.10778 -0.01225 0.06577 0.17952 67 3PX -0.00518 -0.00525 -0.00450 -0.00040 -0.00931 68 3PY -0.00547 -0.01784 -0.00001 0.00862 0.03889 69 3PZ 0.00639 0.00270 -0.00014 0.00279 0.01636 70 4XX -0.00074 -0.00076 0.00011 0.00151 0.00477 71 4YY 0.00374 0.00741 -0.00015 -0.00369 -0.01016 72 4ZZ -0.00473 -0.00513 0.00047 0.00010 -0.00048 73 4XY -0.00066 -0.00119 0.00021 0.00017 -0.00150 74 4XZ 0.00196 0.00236 0.00017 0.00002 0.00246 75 4YZ 0.00143 0.00345 0.00009 0.00087 0.00255 76 6 C 1S 0.00745 0.12444 -0.00050 -0.00481 0.02265 77 2S -0.01415 -0.24080 0.00019 0.01120 -0.04692 78 2PX -0.05827 -0.02710 -0.01393 0.00120 -0.09491 79 2PY 0.01150 0.00554 -0.00031 -0.00306 0.00530 80 2PZ 0.09022 -0.00673 -0.00710 0.04284 0.13780 81 3S -0.01428 -0.21043 0.00801 0.00041 -0.04357 82 3PX -0.00996 -0.00285 0.00009 0.00201 -0.02376 83 3PY 0.00626 0.00250 -0.00511 0.00313 -0.00098 84 3PZ 0.01542 0.00011 -0.00379 0.01693 0.03504 85 4XX -0.00218 0.00700 -0.00029 -0.00204 -0.00229 86 4YY -0.00061 0.00073 0.00012 0.00009 -0.00081 87 4ZZ 0.00531 0.00138 -0.00010 0.00214 0.00682 88 4XY 0.00503 0.00334 0.00124 0.00048 0.00396 89 4XZ 0.00164 0.00666 0.00099 -0.00147 0.00268 90 4YZ -0.00739 0.00133 0.00059 -0.00148 -0.00523 91 7 H 1S -0.06123 -0.03836 -0.01006 -0.00879 -0.08123 92 2S -0.01269 -0.00262 -0.00390 -0.00345 -0.02734 93 8 H 1S -0.06122 0.03836 -0.01006 0.00878 0.08124 94 2S -0.01269 0.00262 -0.00390 0.00345 0.02735 95 9 H 1S -0.00149 0.07839 0.00120 -0.00005 0.01614 96 2S -0.00162 0.01907 0.00015 0.00331 0.00472 97 10 H 1S 0.07058 0.04275 -0.00107 -0.03082 -0.09333 98 2S 0.01291 0.00874 -0.00181 -0.01475 -0.03178 99 11 H 1S 0.07058 -0.04275 -0.00106 0.03081 0.09333 100 2S 0.01291 -0.00874 -0.00181 0.01475 0.03178 101 12 H 1S -0.00150 -0.07838 0.00121 0.00006 -0.01615 102 2S -0.00162 -0.01907 0.00015 -0.00330 -0.00472 103 13 H 1S 0.06842 -0.04374 -0.00806 0.03308 0.08666 104 2S 0.01612 -0.00723 -0.00284 0.01303 0.03159 105 14 H 1S 0.06842 0.04374 -0.00807 -0.03309 -0.08666 106 2S 0.01612 0.00723 -0.00284 -0.01303 -0.03159 107 15 C 1S -0.00474 0.01207 -0.07240 0.09541 -0.02254 108 2S 0.00927 -0.02325 0.14727 -0.19677 0.04508 109 2PX -0.00303 -0.01226 0.08529 0.03097 -0.01199 110 2PY -0.00303 -0.01516 -0.15594 -0.13077 0.03067 111 2PZ 0.00727 -0.00043 -0.08060 0.01990 0.00232 112 3S 0.00866 -0.02696 0.12857 -0.18873 0.05492 113 3PX -0.00050 -0.00446 0.02246 -0.00191 -0.00808 114 3PY 0.00014 0.00038 -0.02897 -0.02718 0.00270 115 3PZ 0.00264 -0.00236 -0.01968 0.01220 0.00726 116 4XX -0.00120 0.00037 -0.01419 0.00289 -0.00136 117 4YY 0.00015 0.00102 0.00714 0.00733 -0.00180 118 4ZZ 0.00048 0.00010 -0.00463 -0.00003 0.00050 119 4XY -0.00019 -0.00103 0.00809 0.00478 -0.00178 120 4XZ 0.00033 -0.00044 0.00622 0.00762 -0.00190 121 4YZ -0.00006 0.00039 -0.00772 0.00423 -0.00014 122 16 C 1S -0.00474 -0.01206 -0.07242 -0.09540 0.02254 123 2S 0.00927 0.02323 0.14730 0.19674 -0.04508 124 2PX -0.00303 0.01227 0.08528 -0.03099 0.01199 125 2PY 0.00303 -0.01516 0.15591 -0.13078 0.03066 126 2PZ 0.00727 0.00044 -0.08063 -0.01987 -0.00233 127 3S 0.00866 0.02695 0.12861 0.18871 -0.05492 128 3PX -0.00050 0.00446 0.02246 0.00190 0.00808 129 3PY -0.00014 0.00038 0.02896 -0.02718 0.00270 130 3PZ 0.00264 0.00237 -0.01969 -0.01219 -0.00726 131 4XX -0.00120 -0.00037 -0.01419 -0.00289 0.00136 132 4YY 0.00015 -0.00102 0.00714 -0.00733 0.00180 133 4ZZ 0.00048 -0.00010 -0.00463 0.00003 -0.00050 134 4XY 0.00019 -0.00103 -0.00809 0.00478 -0.00178 135 4XZ 0.00033 0.00044 0.00622 -0.00762 0.00190 136 4YZ 0.00006 0.00039 0.00772 0.00424 -0.00014 137 17 C 1S 0.00913 -0.00001 -0.12226 0.00001 0.00000 138 2S -0.01982 0.00001 0.25810 -0.00002 0.00000 139 2PX 0.00441 0.00000 -0.06487 0.00001 0.00000 140 2PY 0.00000 0.01881 0.00003 0.21585 -0.06319 141 2PZ 0.00606 0.00000 0.06774 -0.00003 0.00001 142 3S -0.01504 0.00001 0.24384 -0.00002 0.00000 143 3PX 0.00668 0.00000 -0.02135 0.00000 0.00000 144 3PY 0.00000 0.00189 0.00001 0.05677 -0.01523 145 3PZ -0.00182 0.00000 0.02826 -0.00001 0.00000 146 4XX 0.00069 0.00000 0.00235 0.00000 0.00000 147 4YY -0.00042 0.00000 -0.01362 0.00000 0.00000 148 4ZZ 0.00029 0.00000 0.00147 0.00000 0.00000 149 4XY 0.00000 0.00129 0.00000 0.01288 -0.00324 150 4XZ 0.00007 0.00000 0.00553 0.00000 0.00000 151 4YZ 0.00000 -0.00186 0.00000 -0.01404 0.00448 152 18 H 1S -0.00059 0.01420 0.05361 0.11566 -0.02289 153 2S -0.00151 0.00614 0.01636 0.04773 -0.01078 154 19 H 1S -0.00192 0.00001 0.11588 -0.00001 0.00000 155 2S 0.00653 0.00000 0.03556 0.00000 0.00000 156 20 H 1S -0.00059 -0.01420 0.05359 -0.11568 0.02289 157 2S -0.00151 -0.00614 0.01636 -0.04774 0.01078 158 21 O 1S 0.00234 -0.00715 0.07106 -0.02549 0.00813 159 2S -0.00546 0.01658 -0.16573 0.05883 -0.01853 160 2PX 0.01378 -0.01550 -0.07321 -0.18529 0.05837 161 2PY 0.00428 -0.00677 -0.08874 -0.05650 0.01761 162 2PZ -0.00318 0.00677 0.06650 0.16874 -0.04090 163 3S -0.00822 0.02076 -0.22090 0.08048 -0.03087 164 3PX 0.00676 -0.00714 -0.02851 -0.08559 0.02721 165 3PY 0.00336 -0.00377 -0.04834 -0.02423 0.00915 166 3PZ -0.00013 0.00252 0.02631 0.07954 -0.01600 167 4XX 0.00056 -0.00102 -0.00023 -0.00599 0.00168 168 4YY -0.00086 0.00046 0.01009 0.00336 -0.00116 169 4ZZ 0.00012 -0.00029 0.00085 -0.00284 0.00068 170 4XY -0.00114 0.00052 0.00147 0.00716 -0.00216 171 4XZ 0.00032 0.00003 -0.00109 0.00506 -0.00057 172 4YZ 0.00038 -0.00035 -0.00257 -0.00696 0.00168 173 22 O 1S 0.00234 0.00715 0.07106 0.02548 -0.00813 174 2S -0.00546 -0.01658 -0.16574 -0.05880 0.01853 175 2PX 0.01378 0.01548 -0.07318 0.18529 -0.05837 176 2PY -0.00428 -0.00676 0.08874 -0.05654 0.01762 177 2PZ -0.00318 -0.00675 0.06646 -0.16874 0.04089 178 3S -0.00822 -0.02076 -0.22092 -0.08044 0.03087 179 3PX 0.00676 0.00714 -0.02850 0.08560 -0.02721 180 3PY -0.00336 -0.00377 0.04834 -0.02426 0.00916 181 3PZ -0.00013 -0.00251 0.02629 -0.07954 0.01600 182 4XX 0.00056 0.00102 -0.00023 0.00599 -0.00168 183 4YY -0.00086 -0.00046 0.01009 -0.00336 0.00116 184 4ZZ 0.00012 0.00029 0.00085 0.00284 -0.00068 185 4XY 0.00114 0.00052 -0.00147 0.00716 -0.00216 186 4XZ 0.00032 -0.00003 -0.00109 -0.00506 0.00057 187 4YZ -0.00038 -0.00035 0.00257 -0.00696 0.00168 188 23 H 1S -0.00772 0.00001 0.11587 -0.00001 0.00000 189 2S 0.00021 0.00000 0.03819 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 1 1 C 1S 0.05700 0.00370 -0.00458 -0.00524 0.06954 2 2S -0.11519 -0.00604 0.00981 0.00986 -0.14349 3 2PX -0.08937 -0.01931 0.02770 0.11644 -0.06288 4 2PY 0.13461 0.00266 0.00744 0.12250 -0.08210 5 2PZ 0.08848 0.03280 -0.05980 -0.14405 0.07088 6 3S -0.10505 -0.01672 0.01738 0.01926 -0.15380 7 3PX -0.02722 -0.00291 0.00620 0.03702 -0.02733 8 3PY 0.02907 -0.00142 0.00400 0.03502 -0.03358 9 3PZ 0.02888 0.00950 -0.01938 -0.04669 0.03176 10 4XX 0.00702 0.00040 0.00076 -0.00090 0.00320 11 4YY -0.00385 -0.00038 0.00100 0.00204 0.00904 12 4ZZ 0.00294 0.00007 -0.00049 0.00341 -0.00280 13 4XY -0.00455 -0.00015 0.00021 -0.00210 -0.00786 14 4XZ -0.00046 -0.00055 0.00003 -0.00131 0.00555 15 4YZ 0.00466 0.00026 -0.00027 0.00046 0.00926 16 2 C 1S 0.05700 0.00370 -0.00457 -0.00525 -0.06954 17 2S -0.11519 -0.00603 0.00980 0.00987 0.14349 18 2PX -0.08938 -0.01931 0.02770 0.11643 0.06287 19 2PY -0.13459 -0.00265 -0.00744 -0.12254 -0.08212 20 2PZ 0.08850 0.03280 -0.05980 -0.14403 -0.07086 21 3S -0.10506 -0.01672 0.01737 0.01927 0.15381 22 3PX -0.02721 -0.00291 0.00620 0.03701 0.02732 23 3PY -0.02907 0.00142 -0.00400 -0.03503 -0.03359 24 3PZ 0.02888 0.00949 -0.01937 -0.04668 -0.03176 25 4XX 0.00703 0.00040 0.00076 -0.00090 -0.00320 26 4YY -0.00385 -0.00038 0.00101 0.00204 -0.00904 27 4ZZ 0.00294 0.00007 -0.00049 0.00341 0.00280 28 4XY 0.00455 0.00015 -0.00020 0.00210 -0.00786 29 4XZ -0.00046 -0.00055 0.00003 -0.00131 -0.00555 30 4YZ -0.00465 -0.00026 0.00027 -0.00046 0.00926 31 3 C 1S -0.10221 -0.01243 0.00592 -0.00758 0.06160 32 2S 0.20674 0.02605 -0.01128 0.01798 -0.12767 33 2PX -0.00355 0.00929 -0.04270 -0.01430 0.07388 34 2PY -0.07521 0.01897 -0.04312 -0.19957 0.11923 35 2PZ -0.00523 0.00864 -0.02145 -0.01118 -0.01967 36 3S 0.19342 0.02642 -0.01502 0.01838 -0.14638 37 3PX -0.00839 0.00957 -0.01713 0.00485 0.03067 38 3PY -0.03142 0.00914 -0.02112 -0.08101 0.04703 39 3PZ -0.00418 0.00263 -0.00587 -0.01018 -0.00078 40 4XX -0.00818 -0.00096 0.00299 -0.00020 0.00863 41 4YY 0.00404 0.00063 0.00065 0.00238 -0.01114 42 4ZZ -0.00854 -0.00206 0.00006 0.00181 0.00992 43 4XY 0.00041 0.00000 -0.00187 -0.00216 0.00004 44 4XZ 0.00002 -0.00128 -0.00078 -0.00152 -0.00499 45 4YZ 0.00150 -0.00002 -0.00103 0.00081 -0.00208 46 4 C 1S 0.04252 0.00808 0.00681 -0.00557 -0.04544 47 2S -0.08563 -0.01802 -0.01492 0.01013 0.09134 48 2PX 0.02392 0.00211 -0.09664 -0.03187 -0.00770 49 2PY -0.07743 -0.00184 -0.02337 -0.08418 -0.03414 50 2PZ -0.10178 -0.03756 0.00532 0.10169 0.10452 51 3S -0.08413 -0.01121 -0.01990 0.02786 0.12229 52 3PX 0.00900 -0.00468 -0.04047 -0.01507 -0.00724 53 3PY -0.02420 -0.00042 -0.00272 -0.03835 -0.00863 54 3PZ -0.03481 -0.01451 -0.00659 0.04013 0.04434 55 4XX -0.00235 -0.00083 0.00328 0.00497 0.00641 56 4YY -0.00228 -0.00097 -0.00077 0.00096 -0.00754 57 4ZZ 0.00761 0.00105 -0.00188 -0.00214 -0.00294 58 4XY -0.00165 -0.00026 0.00069 -0.00075 0.00126 59 4XZ -0.00378 -0.00097 -0.00063 0.00322 0.00273 60 4YZ 0.00494 0.00010 0.00095 0.00328 -0.00987 61 5 C 1S 0.04252 0.00808 0.00680 -0.00557 0.04544 62 2S -0.08562 -0.01802 -0.01491 0.01013 -0.09134 63 2PX 0.02393 0.00211 -0.09664 -0.03187 0.00772 64 2PY 0.07742 0.00184 0.02338 0.08420 -0.03415 65 2PZ -0.10179 -0.03756 0.00533 0.10167 -0.10452 66 3S -0.08412 -0.01121 -0.01989 0.02785 -0.12229 67 3PX 0.00901 -0.00468 -0.04046 -0.01506 0.00725 68 3PY 0.02419 0.00041 0.00272 0.03836 -0.00864 69 3PZ -0.03482 -0.01451 -0.00659 0.04013 -0.04434 70 4XX -0.00235 -0.00083 0.00328 0.00497 -0.00641 71 4YY -0.00228 -0.00097 -0.00078 0.00095 0.00754 72 4ZZ 0.00761 0.00105 -0.00188 -0.00213 0.00294 73 4XY 0.00165 0.00026 -0.00069 0.00075 0.00126 74 4XZ -0.00378 -0.00097 -0.00063 0.00322 -0.00273 75 4YZ -0.00494 -0.00010 -0.00095 -0.00328 -0.00987 76 6 C 1S -0.10220 -0.01243 0.00593 -0.00758 -0.06160 77 2S 0.20674 0.02605 -0.01129 0.01799 0.12767 78 2PX -0.00355 0.00928 -0.04268 -0.01429 -0.07387 79 2PY 0.07521 -0.01897 0.04311 0.19958 0.11925 80 2PZ -0.00524 0.00865 -0.02146 -0.01122 0.01966 81 3S 0.19341 0.02642 -0.01502 0.01838 0.14638 82 3PX -0.00839 0.00956 -0.01712 0.00486 -0.03067 83 3PY 0.03143 -0.00913 0.02111 0.08101 0.04704 84 3PZ -0.00419 0.00263 -0.00588 -0.01019 0.00077 85 4XX -0.00818 -0.00096 0.00299 -0.00020 -0.00863 86 4YY 0.00404 0.00063 0.00064 0.00238 0.01114 87 4ZZ -0.00854 -0.00206 0.00006 0.00181 -0.00992 88 4XY -0.00041 0.00000 0.00187 0.00216 0.00005 89 4XZ 0.00002 -0.00128 -0.00078 -0.00152 0.00499 90 4YZ -0.00150 0.00002 0.00103 -0.00081 -0.00209 91 7 H 1S -0.06454 -0.01842 0.03457 0.12049 -0.13843 92 2S -0.02740 -0.01177 0.02240 0.08522 -0.08665 93 8 H 1S -0.06453 -0.01842 0.03456 0.12049 0.13843 94 2S -0.02740 -0.01177 0.02240 0.08522 0.08665 95 9 H 1S 0.11678 -0.00023 0.02012 0.11150 -0.13179 96 2S 0.05092 -0.00381 0.01351 0.06811 -0.08344 97 10 H 1S -0.04247 -0.01139 0.05537 0.04764 0.06777 98 2S -0.01762 -0.01371 0.05148 0.02204 0.03710 99 11 H 1S -0.04246 -0.01139 0.05537 0.04764 -0.06777 100 2S -0.01762 -0.01371 0.05149 0.02204 -0.03710 101 12 H 1S 0.11678 -0.00022 0.02012 0.11151 0.13179 102 2S 0.05092 -0.00381 0.01350 0.06812 0.08344 103 13 H 1S -0.04640 -0.01879 -0.03237 0.04629 -0.08453 104 2S -0.02136 -0.00974 -0.01510 0.03114 -0.05213 105 14 H 1S -0.04640 -0.01879 -0.03238 0.04629 0.08454 106 2S -0.02136 -0.00974 -0.01511 0.03114 0.05214 107 15 C 1S 0.00937 0.01087 -0.00408 0.00036 -0.00588 108 2S -0.02082 -0.02181 0.00864 -0.00108 0.01077 109 2PX 0.02355 -0.04637 0.05103 -0.03427 0.05261 110 2PY 0.04755 -0.19535 0.06018 -0.03875 0.01147 111 2PZ 0.00371 0.15380 0.06745 -0.01082 -0.03788 112 3S -0.00964 -0.04432 0.01531 -0.00643 0.01814 113 3PX 0.00747 -0.00762 0.02766 -0.01433 0.01824 114 3PY 0.01395 -0.06106 0.01982 -0.01142 0.00885 115 3PZ 0.00437 0.05090 0.03233 -0.00446 -0.00578 116 4XX 0.00152 0.00174 -0.00692 0.00151 -0.00273 117 4YY -0.00087 -0.00133 -0.00001 0.00014 0.00111 118 4ZZ 0.00115 -0.00280 0.00727 -0.00239 0.00125 119 4XY -0.00092 0.00669 -0.00442 0.00440 0.00558 120 4XZ 0.00110 -0.00280 -0.00205 -0.00093 0.00325 121 4YZ 0.00074 -0.00165 0.00110 -0.00030 -0.00424 122 16 C 1S 0.00938 0.01088 -0.00409 0.00036 0.00588 123 2S -0.02084 -0.02182 0.00865 -0.00109 -0.01076 124 2PX 0.02356 -0.04635 0.05102 -0.03426 -0.05261 125 2PY -0.04754 0.19537 -0.06016 0.03875 0.01148 126 2PZ 0.00372 0.15376 0.06747 -0.01083 0.03786 127 3S -0.00966 -0.04433 0.01532 -0.00643 -0.01814 128 3PX 0.00747 -0.00762 0.02766 -0.01433 -0.01824 129 3PY -0.01394 0.06107 -0.01981 0.01142 0.00886 130 3PZ 0.00437 0.05089 0.03234 -0.00446 0.00577 131 4XX 0.00152 0.00174 -0.00691 0.00151 0.00273 132 4YY -0.00087 -0.00133 -0.00001 0.00014 -0.00111 133 4ZZ 0.00115 -0.00281 0.00727 -0.00239 -0.00125 134 4XY 0.00091 -0.00670 0.00442 -0.00441 0.00558 135 4XZ 0.00110 -0.00280 -0.00205 -0.00093 -0.00326 136 4YZ -0.00074 0.00165 -0.00110 0.00030 -0.00424 137 17 C 1S -0.00096 0.01077 -0.00553 -0.00027 0.00000 138 2S 0.00285 -0.02343 0.00836 0.00202 0.00000 139 2PX -0.01560 0.22010 0.14680 -0.00043 0.00002 140 2PY -0.00001 -0.00001 0.00002 -0.00001 0.07077 141 2PZ 0.00731 -0.07965 0.30145 -0.09955 0.00001 142 3S 0.00473 -0.04137 0.02722 -0.00853 0.00000 143 3PX -0.00843 0.08450 0.07295 -0.00355 0.00001 144 3PY 0.00000 -0.00001 0.00001 -0.00001 0.02804 145 3PZ 0.00408 -0.01922 0.11947 -0.04305 0.00001 146 4XX -0.00055 0.00015 -0.00213 0.00084 0.00000 147 4YY 0.00114 0.00245 -0.00482 0.00048 0.00000 148 4ZZ -0.00099 0.00008 0.00615 -0.00099 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00227 150 4XZ 0.00164 -0.01453 0.00685 -0.00449 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 152 18 H 1S 0.00745 -0.12876 0.00464 -0.00976 -0.03699 153 2S 0.00579 -0.07794 0.00771 -0.00249 -0.02722 154 19 H 1S 0.00036 -0.03000 0.17195 -0.04823 0.00001 155 2S -0.00426 -0.02517 0.10561 -0.02525 0.00001 156 20 H 1S 0.00746 -0.12876 0.00465 -0.00977 0.03700 157 2S 0.00580 -0.07794 0.00772 -0.00249 0.02723 158 21 O 1S -0.00787 0.02952 -0.00278 0.01111 0.00413 159 2S 0.01893 -0.06741 0.00643 -0.02495 -0.00878 160 2PX -0.00460 0.05347 0.16040 -0.03338 -0.06329 161 2PY 0.02737 -0.19859 0.08012 -0.06942 -0.01145 162 2PZ 0.00851 0.05738 0.12575 -0.03153 0.05850 163 3S 0.02410 -0.09920 0.00700 -0.04173 -0.02135 164 3PX -0.00458 0.03581 0.08924 -0.01747 -0.03352 165 3PY 0.01587 -0.11637 0.04809 -0.04079 -0.00386 166 3PZ 0.00533 0.02722 0.07612 -0.01902 0.02975 167 4XX 0.00143 -0.00629 0.00441 -0.00253 0.00040 168 4YY -0.00199 0.01676 -0.00726 0.00596 0.00109 169 4ZZ 0.00065 -0.00841 0.00324 -0.00174 0.00074 170 4XY 0.00204 -0.01179 -0.00815 0.00047 0.00280 171 4XZ -0.00007 0.00511 0.00055 0.00080 -0.00002 172 4YZ -0.00149 0.00143 -0.01119 0.00382 -0.00235 173 22 O 1S -0.00787 0.02952 -0.00278 0.01111 -0.00414 174 2S 0.01893 -0.06740 0.00643 -0.02495 0.00879 175 2PX -0.00463 0.05346 0.16040 -0.03339 0.06330 176 2PY -0.02736 0.19860 -0.08009 0.06941 -0.01147 177 2PZ 0.00854 0.05736 0.12576 -0.03153 -0.05848 178 3S 0.02411 -0.09920 0.00699 -0.04173 0.02137 179 3PX -0.00459 0.03581 0.08924 -0.01747 0.03353 180 3PY -0.01586 0.11637 -0.04808 0.04078 -0.00387 181 3PZ 0.00535 0.02721 0.07612 -0.01902 -0.02974 182 4XX 0.00143 -0.00629 0.00441 -0.00253 -0.00040 183 4YY -0.00199 0.01676 -0.00725 0.00596 -0.00109 184 4ZZ 0.00065 -0.00841 0.00324 -0.00174 -0.00074 185 4XY -0.00204 0.01179 0.00815 -0.00047 0.00280 186 4XZ -0.00007 0.00511 0.00055 0.00080 0.00002 187 4YZ 0.00149 -0.00143 0.01119 -0.00382 -0.00235 188 23 H 1S 0.00689 -0.10830 -0.09041 0.00873 -0.00001 189 2S 0.00242 -0.06407 -0.05008 0.00282 -0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 1 1 C 1S 0.01119 -0.00122 0.00258 0.00504 0.00673 2 2S -0.02094 0.00223 -0.00790 -0.01054 -0.01763 3 2PX -0.01416 0.00933 -0.03104 0.15433 0.12097 4 2PY -0.01096 0.05725 0.03603 -0.19643 0.01490 5 2PZ 0.03529 0.05806 0.01673 -0.07679 -0.16406 6 3S -0.03567 0.00523 0.00333 -0.01434 -0.02553 7 3PX 0.00018 0.00838 -0.01600 0.06153 0.01629 8 3PY 0.00469 0.01738 0.01229 -0.07223 0.03692 9 3PZ 0.01227 0.02817 0.00603 -0.02508 -0.03669 10 4XX -0.00010 -0.00217 0.00089 -0.00437 -0.00156 11 4YY 0.00214 -0.00037 -0.00117 0.00309 0.00776 12 4ZZ 0.00008 0.00265 -0.00011 0.00260 -0.00083 13 4XY -0.00198 -0.00173 -0.00027 0.00082 0.00671 14 4XZ 0.00022 -0.00064 0.00069 0.00131 0.00156 15 4YZ 0.00367 0.00011 0.00047 -0.00074 -0.01097 16 2 C 1S -0.01119 -0.00121 0.00258 0.00504 -0.00673 17 2S 0.02095 0.00220 -0.00790 -0.01055 0.01763 18 2PX 0.01417 0.00931 -0.03105 0.15433 -0.12100 19 2PY -0.01100 -0.05723 -0.03602 0.19640 0.01493 20 2PZ -0.03524 0.05811 0.01672 -0.07679 0.16406 21 3S 0.03567 0.00518 0.00334 -0.01435 0.02553 22 3PX -0.00017 0.00838 -0.01601 0.06153 -0.01630 23 3PY 0.00468 -0.01738 -0.01228 0.07222 0.03692 24 3PZ -0.01225 0.02818 0.00603 -0.02509 0.03668 25 4XX 0.00010 -0.00217 0.00089 -0.00437 0.00157 26 4YY -0.00214 -0.00037 -0.00117 0.00309 -0.00777 27 4ZZ -0.00008 0.00265 -0.00011 0.00260 0.00083 28 4XY -0.00198 0.00173 0.00027 -0.00082 0.00671 29 4XZ -0.00022 -0.00064 0.00069 0.00131 -0.00156 30 4YZ 0.00367 -0.00012 -0.00047 0.00073 -0.01097 31 3 C 1S 0.02373 0.00060 0.00396 -0.00060 -0.02736 32 2S -0.04991 0.00096 -0.00776 0.00099 0.06302 33 2PX -0.01206 0.10546 0.03929 -0.12511 0.10102 34 2PY 0.02918 -0.01637 0.00078 -0.03520 0.25433 35 2PZ -0.02248 -0.00100 -0.04132 0.23685 0.03102 36 3S -0.05781 -0.01173 -0.01691 0.01216 0.09499 37 3PX -0.00312 0.04405 0.01130 -0.03647 0.04767 38 3PY 0.00934 -0.01978 -0.00854 -0.00709 0.07514 39 3PZ -0.02116 0.00503 -0.01307 0.08431 0.01004 40 4XX 0.00268 0.00005 -0.00022 -0.00440 0.00057 41 4YY -0.00332 -0.00143 -0.00081 0.00260 -0.01169 42 4ZZ 0.00431 0.00111 0.00159 0.00350 0.00279 43 4XY -0.00059 0.00365 0.00091 -0.00120 0.00320 44 4XZ 0.00067 0.00388 0.00244 0.00455 0.00024 45 4YZ -0.00093 0.00053 -0.00121 0.00457 -0.00081 46 4 C 1S -0.01410 0.00517 0.00042 0.00002 -0.00885 47 2S 0.03009 -0.01143 -0.00048 0.00170 0.01671 48 2PX -0.01789 0.22952 0.07272 0.12343 0.12742 49 2PY -0.01119 -0.01035 0.01418 -0.14017 0.01424 50 2PZ 0.04254 0.10550 0.07139 -0.15623 -0.07843 51 3S 0.04060 -0.01708 -0.00835 0.00243 0.05379 52 3PX 0.00230 0.10349 0.03533 0.05631 0.06030 53 3PY -0.00920 0.00080 0.01007 -0.06579 0.03115 54 3PZ 0.02055 0.04030 0.02585 -0.07067 -0.02683 55 4XX 0.00244 -0.00087 0.00018 -0.00463 -0.00344 56 4YY -0.00212 -0.00102 0.00008 -0.00205 -0.00505 57 4ZZ -0.00061 0.00332 0.00082 0.00507 0.00687 58 4XY 0.00150 -0.00302 -0.00087 -0.00124 -0.00780 59 4XZ 0.00133 0.00828 0.00353 0.00200 -0.00166 60 4YZ -0.00352 -0.00012 -0.00057 0.00273 0.00143 61 5 C 1S 0.01410 0.00515 0.00043 0.00002 0.00885 62 2S -0.03010 -0.01139 -0.00049 0.00170 -0.01672 63 2PX 0.01804 0.22950 0.07272 0.12343 -0.12742 64 2PY -0.01119 0.01037 -0.01418 0.14014 0.01427 65 2PZ -0.04248 0.10555 0.07137 -0.15625 0.07846 66 3S -0.04061 -0.01703 -0.00837 0.00243 -0.05380 67 3PX -0.00224 0.10349 0.03532 0.05631 -0.06030 68 3PY -0.00920 -0.00079 -0.01007 0.06577 0.03116 69 3PZ -0.02053 0.04032 0.02584 -0.07069 0.02684 70 4XX -0.00244 -0.00087 0.00017 -0.00463 0.00344 71 4YY 0.00212 -0.00102 0.00009 -0.00205 0.00505 72 4ZZ 0.00061 0.00332 0.00082 0.00507 -0.00687 73 4XY 0.00150 0.00302 0.00087 0.00124 -0.00780 74 4XZ -0.00133 0.00828 0.00353 0.00200 0.00167 75 4YZ -0.00352 0.00012 0.00057 -0.00272 0.00142 76 6 C 1S -0.02373 0.00063 0.00395 -0.00059 0.02737 77 2S 0.04992 0.00091 -0.00774 0.00099 -0.06303 78 2PX 0.01213 0.10546 0.03930 -0.12512 -0.10098 79 2PY 0.02919 0.01631 -0.00078 0.03527 0.25434 80 2PZ 0.02248 -0.00102 -0.04130 0.23685 -0.03110 81 3S 0.05780 -0.01179 -0.01689 0.01215 -0.09500 82 3PX 0.00316 0.04405 0.01130 -0.03648 -0.04766 83 3PY 0.00936 0.01976 0.00854 0.00711 0.07514 84 3PZ 0.02116 0.00501 -0.01306 0.08431 -0.01005 85 4XX -0.00268 0.00005 -0.00022 -0.00440 -0.00056 86 4YY 0.00332 -0.00144 -0.00081 0.00260 0.01169 87 4ZZ -0.00431 0.00111 0.00159 0.00350 -0.00278 88 4XY -0.00059 -0.00365 -0.00091 0.00121 0.00320 89 4XZ -0.00067 0.00388 0.00244 0.00454 -0.00024 90 4YZ -0.00094 -0.00052 0.00121 -0.00457 -0.00081 91 7 H 1S -0.03399 -0.00330 -0.00879 0.01610 0.11250 92 2S -0.02850 -0.00143 -0.00537 0.01594 0.10979 93 8 H 1S 0.03399 -0.00334 -0.00878 0.01608 -0.11251 94 2S 0.02850 -0.00146 -0.00537 0.01592 -0.10980 95 9 H 1S -0.03817 0.00209 -0.00458 0.02004 -0.13987 96 2S -0.02416 -0.00270 -0.00595 0.01915 -0.14216 97 10 H 1S 0.03166 -0.09959 -0.02814 -0.06368 -0.08254 98 2S 0.02290 -0.06370 -0.00944 -0.04919 -0.07451 99 11 H 1S -0.03172 -0.09956 -0.02815 -0.06367 0.08254 100 2S -0.02294 -0.06368 -0.00944 -0.04918 0.07451 101 12 H 1S 0.03817 0.00204 -0.00457 0.02005 0.13988 102 2S 0.02416 -0.00274 -0.00594 0.01916 0.14217 103 13 H 1S -0.02575 0.12780 0.05391 0.01218 -0.02403 104 2S -0.01201 0.10030 0.04355 0.00920 -0.01492 105 14 H 1S 0.02582 0.12777 0.05392 0.01219 0.02406 106 2S 0.01207 0.10029 0.04355 0.00921 0.01494 107 15 C 1S 0.04333 -0.00850 0.00359 -0.00432 0.00571 108 2S -0.08671 0.02297 -0.01072 0.00806 -0.00807 109 2PX -0.13362 -0.09430 0.13121 0.02798 0.01141 110 2PY -0.07237 0.02206 -0.00103 -0.01151 -0.00267 111 2PZ 0.20095 0.03025 -0.16383 -0.02589 0.02550 112 3S -0.13909 0.00863 -0.01259 0.01682 -0.04803 113 3PX -0.03564 -0.03414 0.04726 0.00533 0.00372 114 3PY -0.00526 0.00616 -0.00332 0.00033 0.01918 115 3PZ 0.05308 0.00391 -0.06050 -0.00699 0.01613 116 4XX 0.01109 -0.00029 -0.00658 -0.00395 -0.00160 117 4YY -0.00182 -0.00045 0.00230 0.00138 0.00149 118 4ZZ -0.00420 -0.00121 0.00649 0.00176 0.00185 119 4XY -0.01347 -0.00068 0.00450 0.00022 0.00121 120 4XZ -0.00595 -0.00537 0.00274 0.00138 -0.00025 121 4YZ 0.02186 0.00206 -0.00451 -0.00011 0.00320 122 16 C 1S -0.04334 -0.00846 0.00356 -0.00432 -0.00572 123 2S 0.08673 0.02289 -0.01067 0.00807 0.00807 124 2PX 0.13344 -0.09442 0.13127 0.02799 -0.01139 125 2PY -0.07243 -0.02199 0.00096 0.01150 -0.00261 126 2PZ -0.20084 0.03042 -0.16395 -0.02591 -0.02547 127 3S 0.13910 0.00850 -0.01251 0.01684 0.04804 128 3PX 0.03558 -0.03417 0.04729 0.00533 -0.00371 129 3PY -0.00528 -0.00616 0.00331 -0.00032 0.01919 130 3PZ -0.05305 0.00396 -0.06053 -0.00700 -0.01612 131 4XX -0.01109 -0.00028 -0.00659 -0.00395 0.00160 132 4YY 0.00182 -0.00045 0.00230 0.00138 -0.00149 133 4ZZ 0.00419 -0.00122 0.00649 0.00176 -0.00185 134 4XY -0.01347 0.00069 -0.00451 -0.00022 0.00121 135 4XZ 0.00595 -0.00537 0.00275 0.00138 0.00025 136 4YZ 0.02186 -0.00208 0.00453 0.00011 0.00320 137 17 C 1S -0.00002 -0.01983 0.02043 -0.00013 0.00000 138 2S 0.00003 0.04351 -0.04013 0.00100 -0.00001 139 2PX -0.00008 0.00893 0.29897 0.03911 -0.00003 140 2PY -0.19149 0.00010 -0.00007 -0.00001 -0.00995 141 2PZ 0.00014 0.19833 -0.06931 0.01119 0.00001 142 3S 0.00004 0.05136 -0.05412 0.00645 -0.00001 143 3PX -0.00003 -0.00565 0.10989 0.00773 -0.00001 144 3PY -0.08925 0.00005 -0.00003 0.00000 0.00177 145 3PZ 0.00006 0.08657 -0.01961 0.01498 0.00000 146 4XX 0.00001 0.00313 -0.02269 -0.00375 0.00000 147 4YY -0.00001 -0.01635 0.02992 0.00468 0.00000 148 4ZZ 0.00001 0.01230 -0.00794 -0.00148 0.00000 149 4XY -0.00392 0.00000 0.00000 0.00000 0.00211 150 4XZ 0.00000 0.00182 -0.00457 0.00025 0.00000 151 4YZ 0.00850 0.00000 0.00000 0.00000 0.00432 152 18 H 1S 0.18975 -0.01003 0.08959 0.01443 0.01384 153 2S 0.14819 -0.01115 0.07282 0.00771 0.00329 154 19 H 1S 0.00008 0.12924 -0.03840 0.00243 0.00000 155 2S 0.00005 0.07777 -0.03203 -0.01649 0.00000 156 20 H 1S -0.18980 -0.00987 0.08949 0.01441 -0.01387 157 2S -0.14824 -0.01103 0.07273 0.00770 -0.00332 158 21 O 1S -0.01678 0.01265 -0.02334 -0.00419 0.00045 159 2S 0.03651 -0.02827 0.05161 0.00896 -0.00283 160 2PX 0.20213 0.12856 -0.15392 -0.02096 0.04583 161 2PY 0.02964 -0.00074 -0.02244 0.01391 0.02112 162 2PZ -0.12172 -0.05241 0.18955 0.04667 0.05294 163 3S 0.08730 -0.04944 0.10471 0.01781 0.00127 164 3PX 0.10912 0.07162 -0.08070 -0.01166 0.03273 165 3PY 0.00785 -0.00894 -0.00849 0.00962 0.01283 166 3PZ -0.05878 -0.02966 0.10563 0.03037 0.03687 167 4XX 0.00009 0.00066 -0.00830 -0.00066 0.00101 168 4YY -0.00227 0.00029 0.00208 -0.00071 -0.00157 169 4ZZ -0.00538 0.00301 -0.00039 -0.00006 -0.00122 170 4XY -0.00859 -0.00644 0.00494 0.00084 -0.00145 171 4XZ 0.00199 -0.00354 0.00343 0.00036 0.00144 172 4YZ 0.00511 0.00044 -0.00948 -0.00241 -0.00199 173 22 O 1S 0.01681 0.01264 -0.02332 -0.00419 -0.00046 174 2S -0.03656 -0.02824 0.05159 0.00895 0.00285 175 2PX -0.20192 0.12873 -0.15405 -0.02097 -0.04583 176 2PY 0.02965 0.00069 0.02251 -0.01389 0.02105 177 2PZ 0.12155 -0.05251 0.18960 0.04668 -0.05293 178 3S -0.08741 -0.04936 0.10465 0.01780 -0.00122 179 3PX -0.10901 0.07171 -0.08077 -0.01167 -0.03273 180 3PY 0.00786 0.00892 0.00852 -0.00961 0.01279 181 3PZ 0.05869 -0.02971 0.10565 0.03037 -0.03686 182 4XX -0.00008 0.00066 -0.00830 -0.00066 -0.00101 183 4YY 0.00227 0.00028 0.00209 -0.00071 0.00156 184 4ZZ 0.00539 0.00300 -0.00039 -0.00006 0.00122 185 4XY -0.00858 0.00644 -0.00494 -0.00084 -0.00145 186 4XZ -0.00200 -0.00354 0.00343 0.00036 -0.00144 187 4YZ 0.00510 -0.00044 0.00949 0.00241 -0.00199 188 23 H 1S 0.00005 0.00139 -0.19582 -0.02667 0.00001 189 2S 0.00003 -0.00863 -0.14788 -0.02502 0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 1 1 C 1S 0.00999 -0.01764 -0.01083 -0.00562 0.00511 2 2S -0.02443 0.04016 0.02196 0.00834 -0.01107 3 2PX 0.02174 -0.07887 -0.05002 -0.02590 -0.06472 4 2PY 0.11437 -0.19126 -0.00069 0.00047 -0.08216 5 2PZ -0.06209 0.09336 0.01745 0.01618 -0.08545 6 3S -0.01834 0.06649 0.07770 0.05446 -0.01057 7 3PX 0.00346 -0.03125 -0.03150 -0.02532 -0.03995 8 3PY 0.03863 -0.05038 -0.01267 -0.00305 -0.03214 9 3PZ -0.02361 0.02975 0.01975 0.01900 -0.04540 10 4XX 0.00311 -0.00315 0.00321 0.00086 0.00326 11 4YY -0.00326 0.00571 -0.00484 -0.00223 0.00106 12 4ZZ 0.00360 -0.00916 -0.00062 -0.00079 -0.00378 13 4XY 0.00093 -0.00115 -0.00197 -0.00123 0.00182 14 4XZ -0.00264 0.00609 -0.00205 -0.00113 0.00290 15 4YZ -0.00076 0.00278 -0.00017 0.00079 0.00156 16 2 C 1S 0.00999 -0.01763 0.01083 0.00562 0.00511 17 2S -0.02443 0.04016 -0.02195 -0.00833 -0.01108 18 2PX 0.02175 -0.07884 0.05002 0.02592 -0.06471 19 2PY -0.11438 0.19127 -0.00070 0.00044 0.08215 20 2PZ -0.06211 0.09331 -0.01743 -0.01614 -0.08548 21 3S -0.01835 0.06649 -0.07769 -0.05446 -0.01060 22 3PX 0.00346 -0.03125 0.03150 0.02533 -0.03994 23 3PY -0.03865 0.05038 -0.01268 -0.00306 0.03214 24 3PZ -0.02362 0.02973 -0.01973 -0.01898 -0.04542 25 4XX 0.00311 -0.00315 -0.00321 -0.00086 0.00326 26 4YY -0.00326 0.00571 0.00484 0.00223 0.00106 27 4ZZ 0.00360 -0.00916 0.00062 0.00079 -0.00378 28 4XY -0.00093 0.00115 -0.00197 -0.00123 -0.00182 29 4XZ -0.00264 0.00609 0.00205 0.00113 0.00290 30 4YZ 0.00077 -0.00278 -0.00017 0.00079 -0.00156 31 3 C 1S 0.00339 0.00256 0.00623 0.00441 0.00778 32 2S -0.00582 -0.00656 -0.01854 -0.01273 -0.01954 33 2PX -0.00252 0.01298 0.05241 0.01315 -0.09601 34 2PY 0.01288 -0.05041 -0.13678 -0.05862 -0.02134 35 2PZ -0.01550 -0.03911 0.03084 0.01262 -0.06731 36 3S -0.01606 -0.01082 0.01225 0.01658 -0.01465 37 3PX -0.00159 -0.01052 0.05385 0.02950 -0.05667 38 3PY 0.00480 -0.00966 -0.01683 -0.00960 -0.00986 39 3PZ -0.00693 0.01470 0.01455 0.00025 -0.04226 40 4XX 0.00094 -0.00035 -0.00514 -0.00165 -0.00137 41 4YY -0.00196 0.00346 0.00662 0.00265 0.00411 42 4ZZ 0.00151 -0.00076 -0.00026 0.00010 0.00218 43 4XY -0.00435 0.00588 0.00128 0.00025 -0.00135 44 4XZ 0.00133 0.00138 0.00402 0.00234 0.00624 45 4YZ 0.00223 -0.01022 0.00122 0.00048 -0.00250 46 4 C 1S -0.00305 0.02069 0.00249 0.00130 0.00272 47 2S 0.00755 -0.04516 0.00034 -0.00385 -0.00793 48 2PX 0.08121 -0.04521 0.15606 0.08138 0.08073 49 2PY 0.07395 -0.21890 -0.01047 -0.00258 0.04214 50 2PZ -0.00722 0.16431 0.09243 0.04259 0.06561 51 3S 0.00371 -0.08486 -0.04623 0.00040 0.00103 52 3PX 0.03274 -0.01863 0.06145 0.02239 0.03267 53 3PY 0.03467 -0.09033 -0.04180 -0.01344 0.01868 54 3PZ -0.01609 0.08315 0.06035 0.02682 0.02494 55 4XX -0.00434 0.01049 -0.00122 -0.00088 -0.00329 56 4YY 0.00171 -0.00682 0.00236 0.00078 0.00059 57 4ZZ 0.00110 0.00220 0.00011 0.00014 0.00285 58 4XY -0.00072 0.00052 -0.01122 -0.00584 -0.00004 59 4XZ 0.00447 0.00227 0.00668 0.00432 0.00978 60 4YZ -0.00023 -0.00022 -0.00379 -0.00185 -0.00002 61 5 C 1S -0.00306 0.02069 -0.00249 -0.00130 0.00272 62 2S 0.00755 -0.04516 -0.00035 0.00385 -0.00793 63 2PX 0.08124 -0.04516 -0.15608 -0.08141 0.08070 64 2PY -0.07396 0.21893 -0.01043 -0.00255 -0.04213 65 2PZ -0.00722 0.16428 -0.09243 -0.04262 0.06558 66 3S 0.00373 -0.08486 0.04622 -0.00040 0.00102 67 3PX 0.03276 -0.01861 -0.06146 -0.02240 0.03267 68 3PY -0.03468 0.09034 -0.04179 -0.01344 -0.01868 69 3PZ -0.01609 0.08314 -0.06035 -0.02683 0.02492 70 4XX -0.00435 0.01048 0.00122 0.00088 -0.00329 71 4YY 0.00171 -0.00682 -0.00236 -0.00078 0.00059 72 4ZZ 0.00110 0.00220 -0.00011 -0.00014 0.00285 73 4XY 0.00073 -0.00052 -0.01122 -0.00584 0.00004 74 4XZ 0.00447 0.00227 -0.00668 -0.00432 0.00978 75 4YZ 0.00023 0.00023 -0.00379 -0.00185 0.00002 76 6 C 1S 0.00338 0.00256 -0.00622 -0.00442 0.00778 77 2S -0.00581 -0.00655 0.01853 0.01274 -0.01953 78 2PX -0.00249 0.01300 -0.05240 -0.01311 -0.09599 79 2PY -0.01292 0.05038 -0.13677 -0.05863 0.02132 80 2PZ -0.01549 -0.03911 -0.03081 -0.01259 -0.06729 81 3S -0.01605 -0.01081 -0.01226 -0.01658 -0.01465 82 3PX -0.00157 -0.01051 -0.05384 -0.02948 -0.05668 83 3PY -0.00481 0.00966 -0.01682 -0.00960 0.00986 84 3PZ -0.00693 0.01470 -0.01455 -0.00024 -0.04225 85 4XX 0.00094 -0.00035 0.00515 0.00165 -0.00137 86 4YY -0.00197 0.00347 -0.00662 -0.00265 0.00411 87 4ZZ 0.00151 -0.00077 0.00026 -0.00010 0.00218 88 4XY 0.00435 -0.00588 0.00128 0.00025 0.00135 89 4XZ 0.00133 0.00138 -0.00402 -0.00234 0.00624 90 4YZ -0.00223 0.01022 0.00122 0.00048 0.00249 91 7 H 1S 0.06114 -0.11469 -0.01199 -0.01067 -0.01680 92 2S 0.05780 -0.11960 -0.00971 -0.00876 -0.01665 93 8 H 1S 0.06116 -0.11467 0.01198 0.01067 -0.01679 94 2S 0.05783 -0.11958 0.00971 0.00876 -0.01664 95 9 H 1S -0.01386 0.03209 0.07865 0.03231 0.02010 96 2S -0.01010 0.03591 0.08718 0.02901 0.02222 97 10 H 1S -0.06089 0.08551 -0.08476 -0.04647 -0.05430 98 2S -0.04166 0.08607 -0.09771 -0.06858 -0.05672 99 11 H 1S -0.06091 0.08548 0.08479 0.04650 -0.05429 100 2S -0.04167 0.08604 0.09774 0.06861 -0.05670 101 12 H 1S -0.01389 0.03207 -0.07864 -0.03232 0.02009 102 2S -0.01013 0.03590 -0.08718 -0.02902 0.02221 103 13 H 1S 0.02005 0.07975 -0.11104 -0.05649 0.05822 104 2S 0.02533 0.07537 -0.09573 -0.05361 0.06182 105 14 H 1S 0.02004 0.07973 0.11104 0.05647 0.05825 106 2S 0.02532 0.07535 0.09573 0.05359 0.06185 107 15 C 1S -0.01689 -0.00694 -0.01727 0.03095 0.00029 108 2S 0.03768 0.01690 0.03514 -0.07035 -0.00355 109 2PX 0.11956 0.02819 0.05563 0.07430 0.12394 110 2PY -0.23107 -0.11829 0.00834 0.00353 0.18252 111 2PZ 0.09960 0.03294 0.08244 -0.04476 0.12763 112 3S 0.05885 0.02341 0.07137 -0.10617 -0.00163 113 3PX 0.05942 0.01764 0.05558 -0.00861 0.08672 114 3PY -0.05968 -0.02881 -0.01928 0.05220 0.05865 115 3PZ 0.04601 0.00578 0.03758 0.01247 0.08088 116 4XX -0.01016 -0.00359 -0.00612 -0.00543 -0.00040 117 4YY 0.00909 0.00439 -0.00394 0.01151 -0.00544 118 4ZZ -0.00694 -0.00473 0.00789 -0.00274 0.00897 119 4XY -0.00674 -0.00170 0.00605 -0.00330 -0.00188 120 4XZ 0.00732 0.00269 -0.00250 0.00900 -0.00648 121 4YZ 0.00406 0.00261 0.00412 0.00351 -0.00620 122 16 C 1S -0.01689 -0.00694 0.01727 -0.03095 0.00027 123 2S 0.03769 0.01690 -0.03514 0.07035 -0.00351 124 2PX 0.11956 0.02819 -0.05563 -0.07437 0.12391 125 2PY 0.23109 0.11830 0.00837 0.00358 -0.18250 126 2PZ 0.09957 0.03293 -0.08244 0.04471 0.12767 127 3S 0.05887 0.02341 -0.07137 0.10617 -0.00158 128 3PX 0.05942 0.01764 -0.05559 0.00857 0.08673 129 3PY 0.05969 0.02881 -0.01927 0.05221 -0.05863 130 3PZ 0.04601 0.00578 -0.03758 -0.01250 0.08088 131 4XX -0.01016 -0.00359 0.00612 0.00543 -0.00039 132 4YY 0.00909 0.00439 0.00395 -0.01151 -0.00544 133 4ZZ -0.00694 -0.00473 -0.00789 0.00274 0.00897 134 4XY 0.00674 0.00170 0.00605 -0.00330 0.00188 135 4XZ 0.00732 0.00269 0.00250 -0.00900 -0.00648 136 4YZ -0.00407 -0.00262 0.00412 0.00351 0.00620 137 17 C 1S 0.03129 0.01592 0.00000 0.00000 -0.02087 138 2S -0.07639 -0.03963 -0.00001 0.00000 0.05255 139 2PX -0.15454 -0.07162 -0.00001 0.00001 -0.06502 140 2PY -0.00001 -0.00001 0.06905 -0.17978 -0.00004 141 2PZ 0.01796 -0.00017 0.00000 0.00004 -0.17947 142 3S -0.08255 -0.04561 -0.00001 0.00000 0.06791 143 3PX -0.06705 -0.03035 -0.00001 0.00000 -0.00653 144 3PY 0.00000 0.00000 0.02100 -0.00553 0.00000 145 3PZ 0.02674 -0.00026 0.00000 0.00001 -0.04819 146 4XX 0.00402 0.00157 0.00000 0.00000 0.01842 147 4YY 0.01126 0.00388 0.00000 0.00000 -0.00293 148 4ZZ -0.01304 -0.00461 0.00000 0.00000 -0.01775 149 4XY 0.00000 0.00000 0.01650 -0.01812 0.00000 150 4XZ 0.00786 0.00305 0.00000 0.00000 -0.00389 151 4YZ 0.00000 0.00000 0.00763 0.01713 0.00000 152 18 H 1S -0.10331 -0.05196 0.00691 0.00524 0.04080 153 2S -0.09580 -0.05554 0.01352 -0.00962 0.05591 154 19 H 1S -0.05620 -0.02391 0.00000 0.00002 -0.12003 155 2S -0.05454 -0.01113 0.00000 0.00002 -0.15192 156 20 H 1S -0.10330 -0.05196 -0.00692 -0.00525 0.04081 157 2S -0.09581 -0.05554 -0.01353 0.00961 0.05593 158 21 O 1S -0.03752 -0.01425 0.01756 -0.03613 0.01840 159 2S 0.07463 0.02608 -0.03956 0.07274 -0.03593 160 2PX -0.04362 -0.02393 0.17528 -0.06748 0.13858 161 2PY 0.20894 0.08343 -0.09688 0.41183 -0.10599 162 2PZ 0.11687 0.03178 0.20963 0.03329 0.09794 163 3S 0.17863 0.07433 -0.06328 0.13350 -0.08447 164 3PX -0.02996 -0.01449 0.12777 -0.04959 0.09595 165 3PY 0.12846 0.05037 -0.06170 0.27492 -0.06917 166 3PZ 0.07701 0.02162 0.13960 0.02380 0.06032 167 4XX 0.00403 0.00041 0.00513 0.00060 0.01004 168 4YY -0.01542 -0.00641 0.00347 -0.02029 0.00698 169 4ZZ -0.00532 -0.00242 -0.00345 0.00181 -0.00747 170 4XY 0.00010 -0.00003 -0.00860 0.00813 -0.00210 171 4XZ 0.00067 0.00041 0.00242 0.00199 0.00135 172 4YZ -0.00249 0.00081 -0.00771 -0.00316 -0.00640 173 22 O 1S -0.03751 -0.01425 -0.01757 0.03613 0.01841 174 2S 0.07462 0.02607 0.03957 -0.07274 -0.03595 175 2PX -0.04362 -0.02391 -0.17528 0.06746 0.13856 176 2PY -0.20888 -0.08340 -0.09694 0.41181 0.10614 177 2PZ 0.11691 0.03182 -0.20960 -0.03340 0.09787 178 3S 0.17860 0.07431 0.06331 -0.13351 -0.08451 179 3PX -0.02996 -0.01448 -0.12777 0.04958 0.09593 180 3PY -0.12842 -0.05035 -0.06174 0.27491 0.06927 181 3PZ 0.07704 0.02165 -0.13958 -0.02387 0.06027 182 4XX 0.00403 0.00041 -0.00513 -0.00060 0.01004 183 4YY -0.01542 -0.00641 -0.00348 0.02029 0.00699 184 4ZZ -0.00532 -0.00242 0.00345 -0.00181 -0.00747 185 4XY -0.00010 0.00003 -0.00860 0.00813 0.00210 186 4XZ 0.00067 0.00041 -0.00242 -0.00199 0.00135 187 4YZ 0.00249 -0.00081 -0.00771 -0.00316 0.00640 188 23 H 1S 0.05868 0.02636 0.00001 -0.00001 0.10324 189 2S 0.06681 0.02976 0.00001 -0.00001 0.09888 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 1 1 C 1S -0.00476 -0.00272 -0.00196 -0.01120 0.00590 2 2S 0.00546 0.01588 0.00792 0.02347 -0.01965 3 2PX 0.04979 -0.14859 -0.00092 0.19346 -0.11976 4 2PY -0.00450 0.01670 -0.21058 -0.00889 -0.02879 5 2PZ -0.05522 0.12133 -0.02495 0.20515 -0.15121 6 3S 0.04961 -0.07021 -0.00324 0.05551 0.04889 7 3PX 0.00350 -0.02663 0.00317 0.12751 -0.12091 8 3PY -0.02034 0.04057 -0.07791 0.00528 -0.07360 9 3PZ -0.00506 0.00323 -0.02230 0.13573 -0.09147 10 4XX 0.00023 0.00152 -0.00351 -0.00665 0.01018 11 4YY -0.00207 0.00041 0.00856 0.00363 -0.00345 12 4ZZ 0.00242 -0.00732 -0.00764 0.00066 -0.00536 13 4XY 0.00500 -0.01190 -0.00292 -0.00789 -0.00667 14 4XZ -0.00311 0.00451 0.00649 0.00105 -0.00072 15 4YZ -0.00529 0.00993 0.00311 -0.00356 -0.01174 16 2 C 1S 0.00476 0.00272 -0.00196 -0.01120 -0.00591 17 2S -0.00546 -0.01589 0.00791 0.02347 0.01967 18 2PX -0.04982 0.14860 -0.00084 0.19343 0.11953 19 2PY -0.00444 0.01663 0.21058 0.00890 -0.02875 20 2PZ 0.05518 -0.12132 -0.02502 0.20517 0.15106 21 3S -0.04961 0.07021 -0.00323 0.05554 -0.04885 22 3PX -0.00353 0.02663 0.00319 0.12749 0.12072 23 3PY -0.02033 0.04055 0.07792 -0.00526 -0.07359 24 3PZ 0.00504 -0.00323 -0.02232 0.13574 0.09137 25 4XX -0.00022 -0.00152 -0.00351 -0.00665 -0.01019 26 4YY 0.00207 -0.00040 0.00856 0.00362 0.00345 27 4ZZ -0.00242 0.00732 -0.00764 0.00066 0.00537 28 4XY 0.00501 -0.01190 0.00292 0.00789 -0.00667 29 4XZ 0.00311 -0.00451 0.00649 0.00104 0.00071 30 4YZ -0.00529 0.00993 -0.00311 0.00356 -0.01174 31 3 C 1S 0.01044 0.00118 0.00072 0.01248 0.01316 32 2S -0.02698 0.00313 -0.00764 -0.02322 -0.02809 33 2PX 0.08852 -0.10028 -0.06200 0.12501 0.25645 34 2PY -0.05360 0.02354 -0.18181 -0.07743 -0.08083 35 2PZ -0.10163 0.23184 -0.05575 0.04043 0.15997 36 3S -0.02200 -0.05077 0.02050 -0.06292 -0.04149 37 3PX 0.04266 -0.04288 -0.02755 0.07268 0.19395 38 3PY -0.01137 -0.02969 -0.04897 -0.05955 -0.02275 39 3PZ -0.03859 0.09633 -0.02301 0.03568 0.14704 40 4XX 0.00064 -0.00142 -0.00777 0.01107 0.00722 41 4YY 0.00225 -0.00268 0.02072 0.00379 0.00184 42 4ZZ -0.00156 0.00579 -0.00930 -0.01078 -0.00812 43 4XY 0.00278 -0.00456 0.00177 0.00378 0.00203 44 4XZ 0.00614 0.00381 0.00469 0.00194 -0.00293 45 4YZ -0.00326 0.00689 0.00267 0.00447 0.00138 46 4 C 1S 0.00999 -0.00303 -0.00649 0.00205 0.00751 47 2S -0.02397 0.00985 0.01911 -0.00733 -0.00931 48 2PX 0.14195 0.16961 0.00757 -0.05499 -0.07889 49 2PY 0.01372 -0.01044 0.27372 0.09272 -0.01320 50 2PZ 0.17307 -0.18144 0.03433 0.01723 -0.03515 51 3S -0.05244 0.02788 0.00794 -0.01558 -0.09904 52 3PX 0.07499 0.08637 0.00321 -0.01731 -0.04012 53 3PY 0.01213 0.00212 0.13289 0.06112 -0.01255 54 3PZ 0.06062 -0.11419 0.03281 -0.01015 -0.01891 55 4XX 0.00130 -0.00941 -0.00760 0.00246 0.00619 56 4YY 0.00038 0.00084 0.01219 0.00278 0.00399 57 4ZZ 0.00065 0.00559 -0.00679 -0.00717 -0.00914 58 4XY -0.00982 -0.01124 -0.00067 -0.00033 0.00312 59 4XZ 0.00982 0.00252 0.00308 -0.00570 -0.01277 60 4YZ -0.01005 0.01133 0.00382 0.00204 0.00325 61 5 C 1S -0.00999 0.00303 -0.00649 0.00204 -0.00753 62 2S 0.02397 -0.00986 0.01910 -0.00732 0.00935 63 2PX -0.14193 -0.16961 0.00752 -0.05500 0.07890 64 2PY 0.01366 -0.01033 -0.27372 -0.09271 -0.01322 65 2PZ -0.17306 0.18143 0.03445 0.01722 0.03509 66 3S 0.05245 -0.02789 0.00792 -0.01559 0.09910 67 3PX -0.07498 -0.08638 0.00319 -0.01732 0.04014 68 3PY 0.01211 0.00218 -0.13289 -0.06111 -0.01255 69 3PZ -0.06062 0.11418 0.03287 -0.01014 0.01886 70 4XX -0.00130 0.00941 -0.00760 0.00246 -0.00619 71 4YY -0.00038 -0.00084 0.01218 0.00278 -0.00399 72 4ZZ -0.00065 -0.00559 -0.00679 -0.00717 0.00914 73 4XY -0.00982 -0.01124 0.00067 0.00033 0.00312 74 4XZ -0.00982 -0.00252 0.00308 -0.00570 0.01276 75 4YZ -0.01005 0.01133 -0.00382 -0.00204 0.00325 76 6 C 1S -0.01044 -0.00118 0.00072 0.01248 -0.01316 77 2S 0.02697 -0.00313 -0.00765 -0.02321 0.02811 78 2PX -0.08856 0.10029 -0.06195 0.12501 -0.25641 79 2PY -0.05355 0.02345 0.18181 0.07743 -0.08082 80 2PZ 0.10160 -0.23183 -0.05587 0.04045 -0.15992 81 3S 0.02199 0.05076 0.02049 -0.06289 0.04140 82 3PX -0.04268 0.04288 -0.02753 0.07268 -0.19394 83 3PY -0.01136 -0.02973 0.04896 0.05954 -0.02271 84 3PZ 0.03857 -0.09632 -0.02305 0.03569 -0.14698 85 4XX -0.00064 0.00142 -0.00777 0.01107 -0.00724 86 4YY -0.00225 0.00267 0.02072 0.00379 -0.00184 87 4ZZ 0.00156 -0.00579 -0.00930 -0.01078 0.00813 88 4XY 0.00277 -0.00456 -0.00177 -0.00378 0.00203 89 4XZ -0.00614 -0.00381 0.00469 0.00194 0.00293 90 4YZ -0.00326 0.00689 -0.00267 -0.00447 0.00138 91 7 H 1S 0.05620 -0.12074 -0.06931 -0.02890 0.02584 92 2S 0.06632 -0.15115 -0.08114 -0.03230 0.05062 93 8 H 1S -0.05621 0.12076 -0.06926 -0.02892 -0.02585 94 2S -0.06633 0.15117 -0.08109 -0.03232 -0.05063 95 9 H 1S 0.02693 -0.02563 0.15224 0.03721 0.02190 96 2S 0.04164 -0.03574 0.16878 0.04307 0.05195 97 10 H 1S -0.06160 -0.13916 -0.06452 0.01830 0.06721 98 2S -0.01796 -0.12495 -0.06742 0.04702 0.11833 99 11 H 1S 0.06160 0.13917 -0.06449 0.01831 -0.06722 100 2S 0.01795 0.12496 -0.06738 0.04702 -0.11831 101 12 H 1S -0.02691 0.02560 0.15224 0.03722 -0.02188 102 2S -0.04162 0.03570 0.16879 0.04308 -0.05193 103 13 H 1S -0.14065 0.00345 -0.03760 -0.04876 0.08656 104 2S -0.14965 -0.00221 -0.04294 -0.04232 0.10178 105 14 H 1S 0.14065 -0.00342 -0.03762 -0.04874 -0.08659 106 2S 0.14965 0.00224 -0.04296 -0.04230 -0.10184 107 15 C 1S 0.00396 0.00532 0.00345 -0.01309 0.00048 108 2S -0.01443 -0.00845 -0.00539 0.03295 -0.00363 109 2PX -0.06827 -0.04146 -0.04076 0.03638 0.07518 110 2PY -0.02133 -0.01537 -0.07049 0.02276 -0.01357 111 2PZ -0.03286 -0.00480 -0.01752 -0.00904 0.10129 112 3S 0.03882 -0.03297 -0.01007 0.03753 -0.00186 113 3PX -0.06161 -0.01578 -0.02909 0.01482 0.08044 114 3PY -0.04194 -0.00387 -0.02062 0.01828 0.01799 115 3PZ -0.00483 -0.02484 -0.01762 0.00806 0.07053 116 4XX 0.01180 0.00670 0.00323 -0.01368 0.00966 117 4YY -0.00249 -0.00149 0.00236 0.00225 -0.00210 118 4ZZ -0.00724 -0.00410 -0.00537 0.00947 -0.00514 119 4XY -0.00319 -0.00175 0.00108 0.00084 0.00517 120 4XZ 0.00162 -0.00018 0.00258 -0.00409 0.00505 121 4YZ -0.00352 -0.00072 0.00251 -0.00145 0.00742 122 16 C 1S -0.00396 -0.00532 0.00345 -0.01309 -0.00045 123 2S 0.01443 0.00845 -0.00539 0.03295 0.00359 124 2PX 0.06827 0.04148 -0.04077 0.03638 -0.07548 125 2PY -0.02130 -0.01540 0.07049 -0.02276 -0.01346 126 2PZ 0.03287 0.00481 -0.01753 -0.00904 -0.10152 127 3S -0.03881 0.03298 -0.01008 0.03755 0.00169 128 3PX 0.06161 0.01580 -0.02910 0.01482 -0.08062 129 3PY -0.04194 -0.00388 0.02062 -0.01827 0.01809 130 3PZ 0.00484 0.02485 -0.01762 0.00807 -0.07071 131 4XX -0.01180 -0.00670 0.00324 -0.01368 -0.00968 132 4YY 0.00249 0.00148 0.00236 0.00225 0.00210 133 4ZZ 0.00724 0.00410 -0.00537 0.00947 0.00515 134 4XY -0.00319 -0.00175 -0.00108 -0.00084 0.00516 135 4XZ -0.00162 0.00018 0.00258 -0.00409 -0.00505 136 4YZ -0.00352 -0.00071 -0.00251 0.00145 0.00740 137 17 C 1S 0.00000 0.00000 0.00484 -0.00072 0.00001 138 2S 0.00000 0.00000 -0.01384 0.00373 -0.00001 139 2PX 0.00001 0.00000 0.03283 -0.07143 -0.00006 140 2PY 0.01497 -0.00167 0.00000 -0.00001 -0.00727 141 2PZ 0.00001 -0.00002 0.08196 -0.11324 -0.00002 142 3S 0.00000 0.00001 -0.01437 0.00066 -0.00003 143 3PX 0.00000 0.00000 0.00506 -0.00274 -0.00001 144 3PY -0.01074 -0.00629 0.00000 0.00000 -0.01237 145 3PZ 0.00001 0.00000 0.02067 -0.01321 0.00004 146 4XX 0.00000 0.00000 -0.00861 0.01578 0.00001 147 4YY 0.00000 0.00000 -0.00006 0.00385 0.00000 148 4ZZ 0.00000 0.00000 0.00936 -0.02004 -0.00001 149 4XY -0.00913 -0.00345 0.00000 0.00000 -0.00582 150 4XZ 0.00000 0.00000 0.00053 0.00060 0.00000 151 4YZ -0.01718 -0.00727 0.00000 0.00000 -0.00599 152 18 H 1S 0.01311 0.01730 -0.03248 0.04366 0.06511 153 2S 0.00243 0.01917 -0.03080 0.03399 0.07006 154 19 H 1S 0.00001 -0.00001 0.05915 -0.10842 -0.00007 155 2S 0.00001 -0.00002 0.07279 -0.14169 -0.00013 156 20 H 1S -0.01313 -0.01729 -0.03248 0.04366 -0.06508 157 2S -0.00245 -0.01915 -0.03079 0.03397 -0.06998 158 21 O 1S 0.00438 0.00152 -0.00621 0.00387 -0.00232 159 2S -0.00429 -0.00462 0.01234 -0.00699 0.00183 160 2PX -0.17419 -0.06314 -0.06115 0.10720 -0.07170 161 2PY -0.09807 -0.05439 0.03248 -0.00043 -0.00153 162 2PZ -0.24706 -0.11961 -0.06060 0.16850 -0.07447 163 3S -0.03604 0.00562 0.02749 -0.02265 0.02601 164 3PX -0.13315 -0.04302 -0.04360 0.07748 -0.06041 165 3PY -0.06139 -0.03934 0.02186 0.00021 -0.00649 166 3PZ -0.16754 -0.08416 -0.04204 0.12561 -0.06602 167 4XX -0.00450 -0.00313 -0.00401 0.00661 0.00115 168 4YY 0.00624 0.00196 -0.00166 0.00057 -0.00071 169 4ZZ 0.00321 0.00022 0.00221 -0.00374 -0.00434 170 4XY 0.00616 0.00148 0.00085 -0.00285 0.00244 171 4XZ -0.00109 -0.00036 -0.00081 0.00132 0.00043 172 4YZ 0.01006 0.00527 0.00312 -0.00633 0.00287 173 22 O 1S -0.00439 -0.00152 -0.00621 0.00387 0.00231 174 2S 0.00429 0.00462 0.01234 -0.00699 -0.00182 175 2PX 0.17416 0.06315 -0.06117 0.10723 0.07198 176 2PY -0.09804 -0.05436 -0.03248 0.00044 -0.00156 177 2PZ 0.24706 0.11966 -0.06063 0.16855 0.07481 178 3S 0.03606 -0.00563 0.02748 -0.02266 -0.02592 179 3PX 0.13314 0.04303 -0.04362 0.07750 0.06064 180 3PY -0.06138 -0.03932 -0.02185 -0.00020 -0.00650 181 3PZ 0.16754 0.08419 -0.04205 0.12565 0.06629 182 4XX 0.00450 0.00313 -0.00401 0.00661 -0.00116 183 4YY -0.00624 -0.00196 -0.00166 0.00057 0.00071 184 4ZZ -0.00321 -0.00022 0.00221 -0.00374 0.00434 185 4XY 0.00616 0.00148 -0.00085 0.00285 0.00245 186 4XZ 0.00109 0.00036 -0.00081 0.00132 -0.00043 187 4YZ 0.01006 0.00528 -0.00312 0.00633 0.00288 188 23 H 1S -0.00001 0.00001 -0.04718 0.08542 0.00007 189 2S -0.00001 0.00001 -0.05044 0.11073 0.00011 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00698 0.01018 0.08377 0.11232 1 1 C 1S 0.00195 -0.00460 0.00662 0.02283 -0.02046 2 2S -0.00986 0.00466 -0.01376 -0.05093 0.02318 3 2PX 0.15341 -0.12030 -0.20352 -0.03992 0.07623 4 2PY 0.02328 -0.03531 -0.00588 -0.03599 0.05712 5 2PZ 0.11244 -0.10302 -0.15786 0.02651 -0.09759 6 3S -0.02454 0.03351 0.00394 -0.24332 0.42089 7 3PX 0.12901 -0.17254 -0.30045 -0.08826 0.15510 8 3PY 0.00705 -0.02145 -0.06010 -0.06192 0.11737 9 3PZ 0.08398 -0.14981 -0.17060 0.09411 -0.19311 10 4XX 0.00253 -0.01610 0.00009 -0.00056 0.00123 11 4YY -0.00189 0.00378 0.00175 -0.00387 -0.00097 12 4ZZ -0.00269 0.00941 0.00077 0.00528 -0.00296 13 4XY -0.00497 0.00830 -0.01074 0.00493 -0.00732 14 4XZ 0.00085 0.00539 -0.00099 -0.00230 0.00122 15 4YZ -0.00560 0.01374 -0.00904 -0.00596 0.00807 16 2 C 1S 0.00194 -0.00460 -0.00663 0.02283 -0.02045 17 2S -0.00983 0.00465 0.01377 -0.05093 0.02317 18 2PX 0.15360 -0.12051 0.20338 -0.03990 0.07621 19 2PY -0.02332 0.03531 -0.00584 0.03600 -0.05714 20 2PZ 0.11268 -0.10319 0.15774 0.02651 -0.09759 21 3S -0.02465 0.03354 -0.00386 -0.24327 0.42086 22 3PX 0.12922 -0.17285 0.30023 -0.08825 0.15504 23 3PY -0.00717 0.02151 -0.06009 0.06195 -0.11739 24 3PZ 0.08412 -0.14997 0.17043 0.09414 -0.19311 25 4XX 0.00251 -0.01610 -0.00012 -0.00056 0.00122 26 4YY -0.00188 0.00378 -0.00175 -0.00386 -0.00097 27 4ZZ -0.00268 0.00941 -0.00075 0.00528 -0.00295 28 4XY 0.00496 -0.00829 -0.01075 -0.00493 0.00732 29 4XZ 0.00085 0.00539 0.00099 -0.00229 0.00122 30 4YZ 0.00558 -0.01373 -0.00905 0.00596 -0.00807 31 3 C 1S 0.00473 0.02869 0.00882 0.02361 -0.04189 32 2S -0.02223 -0.05167 -0.04385 -0.04892 0.06232 33 2PX -0.03689 0.29284 0.00789 0.00131 -0.03375 34 2PY 0.00633 -0.09313 -0.01684 0.07473 -0.08537 35 2PZ -0.02554 0.18152 0.01180 0.00261 -0.01079 36 3S 0.04323 -0.21362 0.08576 -0.26251 0.59796 37 3PX -0.01503 0.37273 0.00151 -0.00398 -0.12804 38 3PY 0.03919 -0.10314 0.02701 0.16915 -0.23993 39 3PZ -0.04464 0.21532 0.03746 0.04883 0.06930 40 4XX 0.01127 -0.00019 0.01993 -0.00062 -0.00327 41 4YY -0.00295 0.00195 -0.00423 0.00823 -0.00911 42 4ZZ -0.00571 0.00747 -0.01353 -0.00332 0.00293 43 4XY -0.00115 -0.00500 -0.00005 0.00251 -0.00056 44 4XZ 0.00523 0.00384 0.00879 0.00656 0.00084 45 4YZ 0.00006 -0.00467 -0.00028 0.00384 0.00171 46 4 C 1S 0.01157 -0.01412 0.01542 0.05242 0.00917 47 2S -0.02705 0.02562 -0.03229 -0.07735 -0.00296 48 2PX -0.00747 0.01029 -0.02048 0.09420 0.10179 49 2PY -0.00756 0.01788 0.02728 0.05153 0.02526 50 2PZ 0.04302 -0.02633 0.05413 -0.08099 0.00526 51 3S -0.03923 0.13002 -0.14381 -0.73840 -0.26439 52 3PX -0.01338 0.01226 -0.05382 0.18147 0.21126 53 3PY -0.00262 -0.01356 0.04798 0.19728 0.15827 54 3PZ 0.03374 -0.01990 0.04199 -0.16119 0.07268 55 4XX 0.00183 0.00649 0.00245 0.01073 0.00044 56 4YY -0.00255 0.00565 -0.00081 -0.00368 -0.00066 57 4ZZ 0.00266 -0.01495 -0.00077 0.00228 -0.00188 58 4XY -0.00040 -0.00587 0.00101 0.00322 0.00054 59 4XZ 0.00392 -0.01388 0.00243 -0.00026 -0.00082 60 4YZ -0.00099 0.00203 -0.00226 -0.00681 0.00837 61 5 C 1S 0.01156 -0.01411 -0.01544 0.05242 0.00918 62 2S -0.02703 0.02558 0.03233 -0.07735 -0.00297 63 2PX -0.00736 0.01027 0.02051 0.09420 0.10180 64 2PY 0.00755 -0.01792 0.02724 -0.05154 -0.02528 65 2PZ 0.04305 -0.02625 -0.05415 -0.08098 0.00528 66 3S -0.03906 0.12988 0.14396 -0.73841 -0.26452 67 3PX -0.01333 0.01219 0.05386 0.18146 0.21126 68 3PY 0.00260 0.01350 0.04798 -0.19730 -0.15831 69 3PZ 0.03375 -0.01982 -0.04200 -0.16111 0.07275 70 4XX 0.00182 0.00649 -0.00244 0.01073 0.00044 71 4YY -0.00255 0.00565 0.00082 -0.00368 -0.00066 72 4ZZ 0.00268 -0.01495 0.00075 0.00227 -0.00187 73 4XY 0.00040 0.00587 0.00102 -0.00322 -0.00055 74 4XZ 0.00394 -0.01388 -0.00245 -0.00026 -0.00082 75 4YZ 0.00100 -0.00203 -0.00226 0.00681 -0.00837 76 6 C 1S 0.00471 0.02869 -0.00878 0.02361 -0.04189 77 2S -0.02219 -0.05171 0.04379 -0.04893 0.06232 78 2PX -0.03726 0.29288 -0.00754 0.00132 -0.03378 79 2PY -0.00645 0.09316 -0.01672 -0.07473 0.08535 80 2PZ -0.02576 0.18153 -0.01157 0.00264 -0.01083 81 3S 0.04328 -0.21344 -0.08603 -0.26248 0.59800 82 3PX -0.01534 0.37276 -0.00103 -0.00396 -0.12811 83 3PY -0.03921 0.10311 0.02715 -0.16916 0.23990 84 3PZ -0.04485 0.21536 -0.03717 0.04888 0.06925 85 4XX 0.01125 -0.00017 -0.01993 -0.00062 -0.00326 86 4YY -0.00295 0.00194 0.00423 0.00823 -0.00911 87 4ZZ -0.00570 0.00745 0.01354 -0.00331 0.00293 88 4XY 0.00115 0.00501 -0.00004 -0.00251 0.00055 89 4XZ 0.00523 0.00385 -0.00878 0.00656 0.00083 90 4YZ -0.00006 0.00467 -0.00027 -0.00384 -0.00171 91 7 H 1S 0.00343 -0.02132 0.01091 0.02990 -0.02735 92 2S 0.00401 -0.06254 0.06748 0.37778 -0.61076 93 8 H 1S 0.00339 -0.02131 -0.01093 0.02990 -0.02735 94 2S 0.00393 -0.06246 -0.06758 0.37778 -0.61072 95 9 H 1S -0.01302 0.01336 -0.01334 0.02886 -0.02887 96 2S -0.00686 0.05557 -0.01290 0.42855 -0.62105 97 10 H 1S -0.00216 0.02833 0.00553 0.03637 0.00734 98 2S -0.02541 0.04309 0.00661 0.67030 0.34984 99 11 H 1S -0.00226 0.02835 -0.00549 0.03637 0.00734 100 2S -0.02559 0.04310 -0.00652 0.67028 0.34990 101 12 H 1S -0.01305 0.01334 0.01335 0.02886 -0.02886 102 2S -0.00693 0.05554 0.01293 0.42856 -0.62101 103 13 H 1S 0.01970 -0.06087 -0.01287 0.01248 -0.01629 104 2S 0.04995 -0.20036 -0.09842 0.34455 -0.17663 105 14 H 1S 0.01958 -0.06087 0.01279 0.01248 -0.01630 106 2S 0.04982 -0.20044 0.09812 0.34457 -0.17668 107 15 C 1S -0.01561 -0.01169 0.05211 0.01389 -0.00961 108 2S 0.02637 0.03791 -0.11163 -0.04164 0.00098 109 2PX 0.22004 0.15887 -0.23717 -0.01560 0.06759 110 2PY 0.08633 0.03389 -0.07432 -0.03082 0.05608 111 2PZ 0.17714 0.09923 -0.20969 0.03479 -0.11985 112 3S 0.11585 -0.00268 -0.27485 -0.14078 0.29374 113 3PX 0.14341 0.20329 -0.31490 -0.07917 0.14865 114 3PY 0.07616 0.00790 -0.23626 -0.04986 0.12638 115 3PZ 0.13608 0.08011 -0.11698 0.10455 -0.27851 116 4XX 0.00839 -0.00552 0.00422 0.00188 0.00358 117 4YY -0.00092 0.00096 0.00406 -0.00079 -0.00558 118 4ZZ -0.01024 -0.00183 0.00642 0.00347 -0.00129 119 4XY -0.01161 -0.01368 -0.01144 0.00153 -0.00287 120 4XZ 0.00281 -0.01141 -0.00576 0.00155 -0.00412 121 4YZ -0.01257 -0.01066 -0.00816 -0.00258 0.01277 122 16 C 1S -0.01562 -0.01164 -0.05214 0.01390 -0.00960 123 2S 0.02640 0.03779 0.11169 -0.04164 0.00096 124 2PX 0.21993 0.15857 0.23734 -0.01561 0.06765 125 2PY -0.08632 -0.03379 -0.07434 0.03082 -0.05607 126 2PZ 0.17701 0.09896 0.20980 0.03479 -0.11985 127 3S 0.11589 -0.00293 0.27491 -0.14082 0.29375 128 3PX 0.14330 0.20293 0.31513 -0.07915 0.14871 129 3PY -0.07612 -0.00764 -0.23626 0.04986 -0.12629 130 3PZ 0.13597 0.07996 0.11707 0.10454 -0.27848 131 4XX 0.00837 -0.00552 -0.00423 0.00188 0.00358 132 4YY -0.00091 0.00097 -0.00406 -0.00079 -0.00558 133 4ZZ -0.01023 -0.00183 -0.00642 0.00347 -0.00128 134 4XY 0.01162 0.01370 -0.01143 -0.00153 0.00287 135 4XZ 0.00280 -0.01142 0.00575 0.00155 -0.00413 136 4YZ 0.01258 0.01067 -0.00815 0.00259 -0.01277 137 17 C 1S -0.00840 -0.00001 0.00000 0.05870 0.04876 138 2S 0.02052 0.00332 0.00000 -0.10858 -0.07173 139 2PX 0.07240 0.00107 0.00000 0.05308 0.05283 140 2PY 0.00000 0.00003 -0.06594 -0.00002 0.00006 141 2PZ 0.02597 -0.02192 -0.00001 -0.19215 -0.16867 142 3S 0.04375 -0.02244 -0.00003 -0.80854 -0.80820 143 3PX 0.01172 0.01856 0.00001 0.17806 0.14557 144 3PY -0.00001 0.00006 -0.11962 -0.00005 0.00014 145 3PZ -0.05634 -0.04077 -0.00002 -0.48238 -0.43496 146 4XX -0.01839 -0.00012 0.00000 0.01075 0.00338 147 4YY -0.00229 -0.00337 0.00000 0.00118 -0.00217 148 4ZZ 0.01982 0.00331 0.00000 0.00492 0.00639 149 4XY 0.00000 -0.00001 0.01363 0.00000 0.00000 150 4XZ 0.00044 0.00052 0.00000 0.00824 0.00557 151 4YZ 0.00000 0.00000 0.00626 0.00000 0.00000 152 18 H 1S -0.00981 0.02419 -0.06324 0.00917 -0.03358 153 2S -0.04016 0.06005 -0.35371 0.28047 -0.60421 154 19 H 1S 0.08854 0.01615 0.00001 0.02913 0.04102 155 2S 0.16262 0.08576 0.00006 0.84992 0.84366 156 20 H 1S -0.00990 0.02411 0.06325 0.00917 -0.03360 157 2S -0.04025 0.05966 0.35374 0.28047 -0.60433 158 21 O 1S 0.00599 -0.00573 -0.01758 0.01155 -0.00906 159 2S -0.00549 0.00821 0.04331 -0.03193 0.00991 160 2PX -0.18584 -0.01622 0.12500 -0.01593 0.06025 161 2PY -0.02665 -0.01483 -0.01598 0.01250 -0.02718 162 2PZ -0.21714 -0.08080 0.08194 0.00352 -0.00488 163 3S -0.06521 0.07378 0.11219 -0.11304 0.12119 164 3PX -0.15622 -0.00527 0.10853 -0.03683 0.07008 165 3PY -0.01189 -0.02622 -0.00830 0.07049 -0.05129 166 3PZ -0.17795 -0.09797 0.09525 0.04659 0.02228 167 4XX 0.00410 0.00188 -0.01484 -0.00271 -0.00460 168 4YY 0.00348 -0.00090 0.00163 -0.00300 -0.00382 169 4ZZ 0.00104 -0.00593 0.00723 -0.00046 -0.00321 170 4XY 0.00705 -0.00053 -0.00326 0.00059 0.00353 171 4XZ 0.00027 -0.00120 0.00156 0.01157 0.00506 172 4YZ 0.00294 -0.00122 -0.00246 0.00326 0.00296 173 22 O 1S 0.00599 -0.00575 0.01757 0.01155 -0.00909 174 2S -0.00549 0.00826 -0.04330 -0.03193 0.00996 175 2PX -0.18575 -0.01605 -0.12501 -0.01593 0.06023 176 2PY 0.02661 0.01483 -0.01597 -0.01250 0.02722 177 2PZ -0.21704 -0.08068 -0.08201 0.00353 -0.00486 178 3S -0.06524 0.07389 -0.11210 -0.11304 0.12150 179 3PX -0.15614 -0.00513 -0.10852 -0.03683 0.07005 180 3PY 0.01186 0.02621 -0.00828 -0.07048 0.05138 181 3PZ -0.17786 -0.09785 -0.09534 0.04660 0.02231 182 4XX 0.00410 0.00186 0.01484 -0.00271 -0.00461 183 4YY 0.00348 -0.00090 -0.00163 -0.00300 -0.00383 184 4ZZ 0.00104 -0.00592 -0.00724 -0.00046 -0.00322 185 4XY -0.00705 0.00053 -0.00326 -0.00059 -0.00353 186 4XZ 0.00027 -0.00120 -0.00156 0.01157 0.00506 187 4YZ -0.00293 0.00122 -0.00246 -0.00326 -0.00295 188 23 H 1S -0.09040 -0.00388 0.00000 0.03351 0.02902 189 2S -0.14839 -0.00369 0.00001 0.46172 0.43000 46 47 48 49 50 V V V V V Eigenvalues -- 0.11912 0.12247 0.12316 0.13517 0.14425 1 1 C 1S 0.01464 -0.01343 -0.03549 -0.01151 0.01724 2 2S -0.02909 0.03710 0.05306 0.02269 -0.04592 3 2PX -0.20592 0.06541 0.03836 0.04250 0.01096 4 2PY 0.01530 -0.01238 0.04980 0.01761 -0.02893 5 2PZ -0.17802 0.06700 -0.10302 0.00501 0.07771 6 3S -0.08361 0.07567 0.54955 0.13699 -0.28542 7 3PX -0.36847 0.17492 0.09645 0.06045 -0.04028 8 3PY -0.00906 0.03555 0.19852 0.03512 -0.12841 9 3PZ -0.25837 0.09641 -0.21179 -0.02198 0.10538 10 4XX -0.00907 0.00570 -0.00670 -0.00170 0.00608 11 4YY 0.00702 -0.00496 0.00452 0.00139 -0.00422 12 4ZZ 0.00668 -0.00222 -0.00543 -0.00081 -0.00410 13 4XY -0.00973 0.00317 -0.00604 -0.00813 0.00192 14 4XZ 0.00163 -0.00403 0.00390 0.00211 0.00252 15 4YZ -0.00496 0.00068 0.00978 -0.00140 -0.00318 16 2 C 1S -0.01466 0.01359 -0.03542 -0.01151 0.01726 17 2S 0.02912 -0.03735 0.05288 0.02269 -0.04596 18 2PX 0.20592 -0.06560 0.03793 0.04253 0.01091 19 2PY 0.01527 -0.01214 -0.04988 -0.01762 0.02902 20 2PZ 0.17796 -0.06651 -0.10341 0.00501 0.07779 21 3S 0.08395 -0.07821 0.54909 0.13712 -0.28606 22 3PX 0.36851 -0.17539 0.09543 0.06048 -0.04049 23 3PY -0.00918 0.03645 -0.19843 -0.03505 0.12833 24 3PZ 0.25827 -0.09544 -0.21235 -0.02196 0.10563 25 4XX 0.00907 -0.00567 -0.00673 -0.00169 0.00609 26 4YY -0.00701 0.00494 0.00455 0.00139 -0.00423 27 4ZZ -0.00668 0.00224 -0.00542 -0.00081 -0.00410 28 4XY -0.00973 0.00314 0.00606 0.00813 -0.00192 29 4XZ -0.00163 0.00401 0.00392 0.00211 0.00252 30 4YZ -0.00497 0.00072 -0.00977 0.00140 0.00318 31 3 C 1S -0.01237 0.01048 0.00409 -0.00803 -0.01002 32 2S 0.02178 -0.01831 -0.01709 0.02442 0.01464 33 2PX -0.20601 0.13253 0.04494 -0.02644 -0.03313 34 2PY 0.06445 -0.07533 -0.06395 -0.02526 0.00257 35 2PZ -0.09788 0.06808 -0.02100 -0.02582 0.01732 36 3S 0.13091 -0.09221 -0.00568 0.04248 0.14269 37 3PX -0.26441 0.25815 0.07905 -0.11184 0.05462 38 3PY 0.13860 -0.21395 -0.13827 -0.09408 -0.01926 39 3PZ -0.14761 0.01030 0.04882 -0.18964 -0.00184 40 4XX 0.00750 -0.00136 0.00520 -0.00037 -0.00387 41 4YY 0.00255 -0.00272 -0.00865 -0.00709 0.00508 42 4ZZ -0.01370 0.00797 0.00159 0.00656 -0.00245 43 4XY 0.00782 -0.00718 -0.01059 0.00574 -0.00282 44 4XZ -0.00239 0.00429 -0.00486 -0.00070 -0.00048 45 4YZ 0.00722 -0.00386 0.00074 0.00433 -0.00346 46 4 C 1S -0.00832 -0.02077 0.01865 -0.03955 -0.00563 47 2S 0.00742 0.00490 -0.01713 0.04340 0.00174 48 2PX -0.04542 -0.02592 -0.11938 0.11341 -0.09437 49 2PY 0.05791 -0.05331 0.02573 -0.06766 -0.01911 50 2PZ 0.02606 0.01189 -0.14048 0.08817 0.01747 51 3S 0.13243 0.44688 -0.39989 0.70604 0.14565 52 3PX -0.14969 -0.08410 -0.34188 0.30770 -0.28091 53 3PY 0.15412 -0.10173 0.13680 -0.19196 -0.03915 54 3PZ 0.04674 -0.01201 -0.36397 0.20458 0.03922 55 4XX -0.00359 -0.00004 0.00593 -0.00342 -0.00482 56 4YY -0.00717 0.00138 0.00095 -0.00205 -0.00170 57 4ZZ 0.00919 -0.00879 -0.00221 -0.00287 0.00399 58 4XY 0.00506 -0.00122 -0.01140 0.00253 -0.00577 59 4XZ 0.00813 -0.00748 0.01278 0.00043 -0.00028 60 4YZ -0.00191 0.00065 -0.00399 0.00403 0.00053 61 5 C 1S 0.00834 0.02069 0.01873 -0.03954 -0.00564 62 2S -0.00744 -0.00483 -0.01715 0.04340 0.00172 63 2PX 0.04532 0.02637 -0.11929 0.11343 -0.09442 64 2PY 0.05789 -0.05320 -0.02601 0.06766 0.01921 65 2PZ -0.02616 -0.01130 -0.14051 0.08815 0.01753 66 3S -0.13276 -0.44514 -0.40165 0.70578 0.14614 67 3PX 0.14940 0.08541 -0.34157 0.30776 -0.28105 68 3PY 0.15400 -0.10110 -0.13743 0.19204 0.03912 69 3PZ -0.04702 0.01351 -0.36391 0.20460 0.03929 70 4XX 0.00359 0.00001 0.00593 -0.00342 -0.00483 71 4YY 0.00717 -0.00138 0.00094 -0.00205 -0.00169 72 4ZZ -0.00919 0.00880 -0.00217 -0.00287 0.00398 73 4XY 0.00507 -0.00127 0.01139 -0.00253 0.00577 74 4XZ -0.00812 0.00742 0.01282 0.00043 -0.00028 75 4YZ -0.00191 0.00064 0.00399 -0.00403 -0.00053 76 6 C 1S 0.01237 -0.01047 0.00403 -0.00802 -0.01007 77 2S -0.02178 0.01834 -0.01698 0.02439 0.01471 78 2PX 0.20602 -0.13269 0.04422 -0.02641 -0.03318 79 2PY 0.06448 -0.07563 0.06359 0.02520 -0.00232 80 2PZ 0.09785 -0.06796 -0.02137 -0.02580 0.01729 81 3S -0.13085 0.09192 -0.00513 0.04228 0.14362 82 3PX 0.26445 -0.25838 0.07775 -0.11182 0.05453 83 3PY 0.13869 -0.21462 0.13733 0.09383 0.01999 84 3PZ 0.14762 -0.01045 0.04866 -0.18960 -0.00187 85 4XX -0.00750 0.00134 0.00521 -0.00037 -0.00388 86 4YY -0.00256 0.00277 -0.00864 -0.00710 0.00507 87 4ZZ 0.01369 -0.00797 0.00155 0.00657 -0.00245 88 4XY 0.00783 -0.00722 0.01055 -0.00574 0.00283 89 4XZ 0.00239 -0.00427 -0.00488 -0.00070 -0.00048 90 4YZ 0.00723 -0.00385 -0.00075 -0.00432 0.00346 91 7 H 1S 0.01556 0.00642 -0.05052 -0.02521 0.00283 92 2S 0.04198 -0.04562 -0.71006 -0.19425 0.35492 93 8 H 1S -0.01559 -0.00619 -0.05054 -0.02521 0.00284 94 2S -0.04238 0.04892 -0.70982 -0.19430 0.35555 95 9 H 1S 0.01958 -0.01725 -0.02656 -0.02468 0.01513 96 2S 0.09540 -0.19948 -0.19841 -0.22121 -0.05226 97 10 H 1S -0.02396 0.01428 -0.03249 0.00352 -0.02958 98 2S -0.19000 -0.24037 -0.18598 -0.04974 -0.45188 99 11 H 1S 0.02394 -0.01415 -0.03256 0.00353 -0.02961 100 2S 0.18982 0.24100 -0.18507 -0.04959 -0.45226 101 12 H 1S -0.01960 0.01739 -0.02648 -0.02467 0.01510 102 2S -0.09554 0.20064 -0.19759 -0.22087 -0.05358 103 13 H 1S -0.04418 0.03869 0.06356 -0.02405 0.01626 104 2S -0.19218 0.20842 0.88308 -0.81904 0.17538 105 14 H 1S 0.04423 -0.03895 0.06337 -0.02405 0.01626 106 2S 0.19290 -0.21200 0.88207 -0.81904 0.17556 107 15 C 1S -0.04789 0.00508 0.00436 0.02436 0.04019 108 2S 0.10822 -0.00108 -0.02725 -0.02955 -0.08332 109 2PX 0.05914 -0.25282 -0.06357 -0.06634 0.11902 110 2PY 0.09249 0.04937 -0.00965 -0.09768 -0.05143 111 2PZ 0.10893 -0.05785 0.07999 0.17977 -0.10599 112 3S 0.37674 -0.13820 -0.07374 -0.54033 -0.46656 113 3PX 0.18357 -0.44293 -0.14871 -0.22749 0.28786 114 3PY 0.15742 0.23063 -0.04342 -0.24361 -0.21900 115 3PZ -0.02121 -0.07078 0.19155 0.38943 -0.20654 116 4XX -0.00752 0.00249 -0.00620 0.00003 0.00834 117 4YY 0.00154 0.00781 -0.00048 0.00529 -0.01141 118 4ZZ -0.00679 -0.00145 0.00663 0.00097 0.00472 119 4XY -0.00020 -0.01187 0.00430 0.01082 -0.01372 120 4XZ 0.00125 0.00904 0.00761 -0.00082 -0.01365 121 4YZ 0.00254 -0.00010 -0.01331 -0.01507 0.01041 122 16 C 1S 0.04790 -0.00509 0.00431 0.02436 0.04022 123 2S -0.10824 0.00119 -0.02716 -0.02954 -0.08336 124 2PX -0.05920 0.25312 -0.06244 -0.06632 0.11906 125 2PY 0.09248 0.04935 0.00981 0.09773 0.05143 126 2PZ -0.10891 0.05750 0.08034 0.17973 -0.10587 127 3S -0.37676 0.13844 -0.07290 -0.54022 -0.46732 128 3PX -0.18370 0.44363 -0.14665 -0.22737 0.28783 129 3PY 0.15742 0.23049 0.04435 0.24371 0.21885 130 3PZ 0.02129 0.06995 0.19192 0.38930 -0.20609 131 4XX 0.00751 -0.00247 -0.00622 0.00002 0.00834 132 4YY -0.00154 -0.00781 -0.00051 0.00529 -0.01141 133 4ZZ 0.00679 0.00142 0.00662 0.00097 0.00472 134 4XY -0.00020 -0.01184 -0.00435 -0.01083 0.01372 135 4XZ -0.00124 -0.00908 0.00757 -0.00081 -0.01366 136 4YZ 0.00255 -0.00015 0.01331 0.01507 -0.01042 137 17 C 1S -0.00001 -0.00003 0.00921 0.05798 0.06464 138 2S 0.00000 0.00011 -0.04197 -0.09739 -0.09110 139 2PX 0.00003 -0.00017 0.09012 0.07805 0.24159 140 2PY 0.23012 0.34537 0.00065 0.00004 -0.00002 141 2PZ 0.00000 -0.00008 0.03451 0.03553 0.13742 142 3S 0.00009 0.00035 -0.08855 -0.79248 -0.99142 143 3PX 0.00012 -0.00066 0.33389 0.13266 0.61732 144 3PY 0.62949 0.88672 0.00166 0.00011 -0.00005 145 3PZ -0.00001 -0.00016 0.07168 0.07122 0.31650 146 4XX 0.00000 -0.00001 0.00473 0.00394 0.01355 147 4YY 0.00000 0.00000 0.00131 0.00813 -0.00620 148 4ZZ 0.00000 0.00000 -0.00352 0.00275 0.00522 149 4XY -0.01721 -0.01384 -0.00002 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00444 -0.00494 -0.00598 151 4YZ 0.01060 0.02303 0.00005 0.00000 0.00000 152 18 H 1S 0.04702 0.03194 0.03825 0.05618 -0.00896 153 2S 0.41345 0.11448 0.35443 0.94717 0.08416 154 19 H 1S -0.00001 0.00002 -0.01378 0.00904 0.02092 155 2S -0.00014 0.00017 -0.15944 0.24465 -0.09549 156 20 H 1S -0.04699 -0.03212 0.03815 0.05617 -0.00895 157 2S -0.41330 -0.11587 0.35415 0.94730 0.08347 158 21 O 1S 0.04261 0.06509 0.01872 0.00216 -0.04987 159 2S -0.06993 -0.08796 -0.03290 -0.01867 0.07551 160 2PX 0.00244 0.09485 -0.07705 -0.07940 0.09370 161 2PY 0.07188 0.08517 0.04945 -0.00015 -0.07186 162 2PZ -0.07590 -0.04153 0.01104 0.03752 -0.10701 163 3S -0.45073 -0.81126 -0.23816 -0.00205 0.59849 164 3PX 0.05214 0.13219 -0.12540 -0.14093 0.12567 165 3PY 0.13531 0.21592 0.10656 0.02027 -0.15273 166 3PZ -0.13553 -0.06299 0.01436 0.05122 -0.19965 167 4XX 0.02432 0.02268 0.00581 -0.00588 -0.02161 168 4YY 0.00319 0.01304 0.00002 -0.00295 -0.01110 169 4ZZ 0.01358 0.03597 0.00582 -0.00764 -0.01768 170 4XY -0.00078 0.00037 -0.00395 -0.00725 -0.00874 171 4XZ -0.00912 -0.00778 0.00537 0.00309 0.00241 172 4YZ 0.00294 0.00177 -0.00258 0.00064 -0.00283 173 22 O 1S -0.04260 -0.06517 0.01847 0.00215 -0.04986 174 2S 0.06990 0.08810 -0.03258 -0.01866 0.07550 175 2PX -0.00250 -0.09450 -0.07747 -0.07942 0.09371 176 2PY 0.07185 0.08537 -0.04914 0.00016 0.07187 177 2PZ 0.07590 0.04143 0.01116 0.03756 -0.10709 178 3S 0.45049 0.81228 -0.23504 -0.00184 0.59832 179 3PX -0.05222 -0.13161 -0.12595 -0.14095 0.12565 180 3PY 0.13523 0.21636 -0.10573 -0.02021 0.15268 181 3PZ 0.13552 0.06283 0.01454 0.05126 -0.19977 182 4XX -0.02431 -0.02270 0.00574 -0.00589 -0.02161 183 4YY -0.00318 -0.01304 -0.00003 -0.00295 -0.01109 184 4ZZ -0.01358 -0.03599 0.00567 -0.00765 -0.01768 185 4XY -0.00078 0.00036 0.00395 0.00725 0.00874 186 4XZ 0.00913 0.00775 0.00539 0.00309 0.00242 187 4YZ 0.00294 0.00176 0.00259 -0.00064 0.00282 188 23 H 1S 0.00000 -0.00003 0.01439 0.00763 0.07888 189 2S 0.00010 -0.00098 0.46022 0.60008 1.41866 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16392 0.17145 0.17764 0.19270 1 1 C 1S -0.02426 0.01338 0.03541 -0.04224 0.05798 2 2S 0.03793 0.03154 -0.03285 0.06379 -0.07426 3 2PX 0.06622 -0.07765 -0.04055 -0.02967 -0.07377 4 2PY 0.06666 -0.04452 -0.08615 -0.01236 -0.06308 5 2PZ -0.06131 0.00045 0.03381 -0.05979 0.06882 6 3S 0.58900 -0.40498 -0.73725 0.58813 -0.87208 7 3PX 0.25315 -0.05583 -0.05166 0.06326 -0.24391 8 3PY -0.06278 -0.14022 -0.35789 0.05291 -0.20168 9 3PZ -0.23348 0.02444 0.02651 -0.27862 0.43129 10 4XX -0.00007 -0.00263 -0.00019 0.00112 0.00856 11 4YY 0.00806 0.00631 -0.00048 -0.01160 0.00478 12 4ZZ -0.00483 0.00782 0.00684 0.00001 0.00218 13 4XY 0.00075 0.00554 0.00139 -0.00028 -0.00199 14 4XZ -0.00006 -0.00676 -0.00326 -0.00108 -0.00454 15 4YZ -0.00102 0.00217 0.00822 -0.00325 0.00261 16 2 C 1S 0.02424 0.01338 0.03541 0.04223 -0.05798 17 2S -0.03788 0.03155 -0.03286 -0.06378 0.07425 18 2PX -0.06623 -0.07765 -0.04055 0.02968 0.07377 19 2PY 0.06665 0.04451 0.08615 -0.01237 -0.06310 20 2PZ 0.06122 0.00043 0.03379 0.05980 -0.06880 21 3S -0.58876 -0.40496 -0.73731 -0.58803 0.87214 22 3PX -0.25311 -0.05577 -0.05164 -0.06325 0.24388 23 3PY -0.06284 0.14019 0.35788 0.05291 -0.20177 24 3PZ 0.23339 0.02433 0.02644 0.27861 -0.43124 25 4XX 0.00007 -0.00263 -0.00020 -0.00112 -0.00857 26 4YY -0.00805 0.00632 -0.00048 0.01160 -0.00478 27 4ZZ 0.00483 0.00782 0.00685 -0.00001 -0.00218 28 4XY 0.00076 -0.00554 -0.00139 -0.00028 -0.00198 29 4XZ 0.00005 -0.00676 -0.00326 0.00108 0.00454 30 4YZ -0.00102 -0.00217 -0.00822 -0.00325 0.00261 31 3 C 1S 0.04504 -0.01266 -0.08275 -0.00567 0.01579 32 2S -0.06345 0.01524 0.09996 0.03022 -0.05217 33 2PX 0.07408 0.05076 0.02185 0.03490 0.00212 34 2PY 0.20025 -0.00288 -0.07370 -0.05775 -0.07584 35 2PZ 0.04235 0.03323 0.10838 -0.03265 0.03259 36 3S -0.86621 0.25010 1.44151 -0.00779 0.00362 37 3PX 0.12927 0.09741 0.09378 0.07800 -0.09255 38 3PY 0.60179 0.06323 -0.25374 -0.33150 -0.02666 39 3PZ 0.00873 0.04831 0.22292 -0.36979 0.04468 40 4XX 0.00488 0.00115 -0.00527 0.00107 0.00506 41 4YY 0.00187 0.00041 -0.00065 0.00267 -0.01113 42 4ZZ 0.00171 -0.00448 -0.01048 -0.00257 0.00738 43 4XY 0.00122 0.00341 -0.00076 -0.00455 0.00474 44 4XZ 0.00652 0.00018 0.00084 0.00032 -0.00377 45 4YZ 0.00442 -0.00438 -0.00511 0.01351 -0.00338 46 4 C 1S 0.00351 -0.00217 0.03761 -0.11464 0.00885 47 2S 0.02171 -0.01211 -0.03722 0.09202 0.00018 48 2PX 0.03259 0.01443 -0.09144 -0.00513 0.01480 49 2PY 0.07346 -0.00886 0.04080 0.04681 -0.09720 50 2PZ -0.05407 0.08221 0.06555 0.10603 -0.01346 51 3S -0.25054 0.12659 -0.62756 2.23047 -0.21135 52 3PX 0.11673 -0.05106 -0.31193 0.07395 0.16608 53 3PY -0.05585 -0.03175 0.28547 0.46123 -0.31969 54 3PZ -0.09323 0.16425 0.27491 0.21914 0.05644 55 4XX 0.00716 0.00076 -0.00269 -0.00209 -0.00103 56 4YY -0.00723 -0.00270 -0.00299 -0.01886 0.00931 57 4ZZ 0.00476 -0.00096 0.01229 -0.00191 -0.00651 58 4XY -0.00052 -0.00302 -0.01178 -0.00045 -0.00074 59 4XZ -0.00385 0.00085 -0.00566 -0.00039 0.00394 60 4YZ -0.00036 0.00451 0.01440 -0.00166 0.00248 61 5 C 1S -0.00351 -0.00216 0.03762 0.11463 -0.00886 62 2S -0.02170 -0.01212 -0.03723 -0.09201 -0.00018 63 2PX -0.03244 0.01442 -0.09146 0.00515 -0.01479 64 2PY 0.07347 0.00885 -0.04080 0.04679 -0.09719 65 2PZ 0.05408 0.08220 0.06553 -0.10606 0.01348 66 3S 0.25065 0.12645 -0.62774 -2.23046 0.21149 67 3PX -0.11633 -0.05106 -0.31199 -0.07390 -0.16605 68 3PY -0.05580 0.03174 -0.28543 0.46121 -0.31965 69 3PZ 0.09328 0.16416 0.27487 -0.21927 -0.05641 70 4XX -0.00715 0.00076 -0.00269 0.00209 0.00103 71 4YY 0.00723 -0.00271 -0.00300 0.01886 -0.00931 72 4ZZ -0.00476 -0.00096 0.01230 0.00191 0.00650 73 4XY -0.00052 0.00302 0.01178 -0.00046 -0.00074 74 4XZ 0.00385 0.00085 -0.00567 0.00039 -0.00394 75 4YZ -0.00037 -0.00451 -0.01440 -0.00167 0.00249 76 6 C 1S -0.04503 -0.01266 -0.08276 0.00568 -0.01579 77 2S 0.06344 0.01524 0.09997 -0.03024 0.05217 78 2PX -0.07403 0.05074 0.02183 -0.03490 -0.00213 79 2PY 0.20025 0.00285 0.07370 -0.05774 -0.07584 80 2PZ -0.04241 0.03323 0.10836 0.03265 -0.03258 81 3S 0.86603 0.24998 1.44151 0.00765 -0.00371 82 3PX -0.12930 0.09738 0.09373 -0.07804 0.09253 83 3PY 0.60177 -0.06325 0.25373 -0.33144 -0.02661 84 3PZ -0.00890 0.04832 0.22287 0.36984 -0.04472 85 4XX -0.00488 0.00115 -0.00527 -0.00107 -0.00506 86 4YY -0.00187 0.00042 -0.00065 -0.00266 0.01113 87 4ZZ -0.00171 -0.00448 -0.01048 0.00256 -0.00738 88 4XY 0.00121 -0.00341 0.00076 -0.00455 0.00474 89 4XZ -0.00652 0.00018 0.00084 -0.00031 0.00377 90 4YZ 0.00441 0.00438 0.00510 0.01351 -0.00339 91 7 H 1S -0.00643 0.03751 0.01579 -0.00137 0.04624 92 2S -0.59152 0.33072 0.60727 -0.47260 1.01104 93 8 H 1S 0.00643 0.03751 0.01579 0.00137 -0.04624 94 2S 0.59119 0.33059 0.60728 0.47252 -1.01106 95 9 H 1S 0.02116 0.00174 -0.02365 0.01784 -0.04065 96 2S 1.13257 -0.02745 -0.85860 -0.32474 -0.14154 97 10 H 1S 0.02073 -0.01302 -0.03989 -0.00289 -0.00959 98 2S 0.26011 -0.16310 -0.16958 -0.67502 -0.00799 99 11 H 1S -0.02071 -0.01301 -0.03988 0.00290 0.00959 100 2S -0.25965 -0.16299 -0.16949 0.67506 0.00798 101 12 H 1S -0.02118 0.00175 -0.02365 -0.01784 0.04065 102 2S -1.13252 -0.02733 -0.85855 0.32482 0.14150 103 13 H 1S 0.00951 -0.00344 -0.00525 0.00689 0.01236 104 2S -0.07305 -0.20816 0.31206 0.87865 0.19317 105 14 H 1S -0.00953 -0.00344 -0.00525 -0.00689 -0.01236 106 2S 0.07254 -0.20829 0.31192 -0.87863 -0.19325 107 15 C 1S -0.03257 -0.05603 -0.00421 -0.01471 -0.06491 108 2S 0.03715 0.09076 0.02010 0.01509 0.09271 109 2PX -0.05919 -0.06263 -0.05499 0.02283 -0.02884 110 2PY 0.01608 0.12461 0.02514 -0.03169 0.01154 111 2PZ -0.13285 0.01291 0.08412 -0.07711 -0.20241 112 3S 0.64277 0.90690 -0.10799 0.25953 1.08633 113 3PX 0.00609 -0.24224 -0.12496 0.14355 0.17570 114 3PY -0.04384 0.44249 -0.09452 0.02072 0.01094 115 3PZ -0.45748 0.03527 0.16408 -0.30157 -0.68625 116 4XX -0.00608 -0.00892 -0.00392 -0.00026 -0.00873 117 4YY -0.00409 0.00891 -0.00009 -0.01067 -0.01364 118 4ZZ 0.00078 -0.00114 0.00303 0.00264 0.00178 119 4XY -0.00229 0.00447 0.00854 0.00277 -0.00030 120 4XZ 0.00460 0.01415 0.00532 0.00130 0.00699 121 4YZ -0.00613 -0.01153 -0.00980 -0.00384 -0.01064 122 16 C 1S 0.03252 -0.05603 -0.00421 0.01471 0.06492 123 2S -0.03706 0.09075 0.02010 -0.01510 -0.09273 124 2PX 0.05906 -0.06265 -0.05498 -0.02280 0.02888 125 2PY 0.01605 -0.12462 -0.02513 -0.03167 0.01159 126 2PZ 0.13302 0.01295 0.08415 0.07710 0.20243 127 3S -0.64229 0.90691 -0.10799 -0.25961 -1.08650 128 3PX -0.00644 -0.24235 -0.12494 -0.14346 -0.17559 129 3PY -0.04400 -0.44241 0.09460 0.02081 0.01113 130 3PZ 0.45784 0.03538 0.16417 0.30153 0.68627 131 4XX 0.00607 -0.00892 -0.00392 0.00027 0.00873 132 4YY 0.00410 0.00892 -0.00009 0.01066 0.01364 133 4ZZ -0.00078 -0.00114 0.00303 -0.00264 -0.00178 134 4XY -0.00231 -0.00446 -0.00854 0.00277 -0.00029 135 4XZ -0.00458 0.01415 0.00532 -0.00130 -0.00699 136 4YZ -0.00611 0.01153 0.00980 -0.00384 -0.01064 137 17 C 1S -0.00003 -0.01534 0.03929 0.00000 -0.00001 138 2S 0.00004 0.02428 -0.06081 0.00000 0.00001 139 2PX -0.00012 0.32174 -0.16666 -0.00001 -0.00001 140 2PY -0.00263 -0.00002 0.00000 -0.14832 -0.09936 141 2PZ -0.00008 0.03866 -0.04020 0.00002 -0.00001 142 3S 0.00049 -0.02607 -0.49217 -0.00002 0.00011 143 3PX -0.00030 0.87127 -0.49146 -0.00001 0.00001 144 3PY -0.00433 -0.00004 0.00001 -0.27912 -0.20277 145 3PZ -0.00020 0.03097 -0.04325 0.00005 -0.00005 146 4XX -0.00001 0.00021 -0.00487 0.00000 0.00000 147 4YY 0.00000 0.00354 0.01189 0.00000 0.00000 148 4ZZ 0.00000 -0.00501 -0.00249 0.00000 0.00000 149 4XY -0.00083 0.00000 0.00000 0.01055 0.00499 150 4XZ 0.00000 0.01430 -0.00539 0.00000 0.00000 151 4YZ 0.00494 0.00000 0.00000 -0.00686 0.00109 152 18 H 1S -0.00139 -0.00541 0.04190 -0.00115 0.01946 153 2S 0.65984 -0.65998 0.31968 0.36298 1.14794 154 19 H 1S -0.00001 -0.02512 -0.00115 0.00000 0.00001 155 2S 0.00009 -0.41367 0.49945 -0.00001 0.00003 156 20 H 1S 0.00140 -0.00541 0.04189 0.00114 -0.01947 157 2S -0.65976 -0.66009 0.31958 -0.36300 -1.14781 158 21 O 1S -0.00154 0.05755 -0.00661 -0.01642 -0.01095 159 2S -0.00099 -0.07983 0.00186 0.00463 0.00172 160 2PX 0.01516 -0.12666 -0.05178 -0.04750 -0.02943 161 2PY 0.03318 0.10941 -0.03795 -0.04559 0.01506 162 2PZ 0.05342 0.05938 0.08785 0.00970 0.07345 163 3S 0.05016 -0.76972 0.12851 0.29184 0.22628 164 3PX 0.04409 -0.28545 -0.07407 -0.02559 0.00316 165 3PY 0.00814 0.23083 -0.10399 -0.08175 -0.04533 166 3PZ 0.07030 0.10956 0.13216 0.04113 0.11079 167 4XX -0.00039 0.01875 0.00123 -0.01400 -0.00844 168 4YY -0.00367 0.01341 -0.00495 -0.00846 -0.00864 169 4ZZ 0.00380 0.02487 -0.00493 -0.00871 0.00015 170 4XY -0.00258 0.00367 -0.00285 -0.00136 -0.00432 171 4XZ -0.00419 0.00496 -0.00568 0.00708 -0.00279 172 4YZ -0.00053 -0.00851 0.00258 0.00567 0.00325 173 22 O 1S 0.00160 0.05756 -0.00661 0.01641 0.01095 174 2S 0.00089 -0.07983 0.00186 -0.00462 -0.00172 175 2PX -0.01528 -0.12666 -0.05179 0.04751 0.02946 176 2PY 0.03308 -0.10941 0.03796 -0.04556 0.01503 177 2PZ -0.05329 0.05940 0.08785 -0.00971 -0.07348 178 3S -0.05090 -0.76981 0.12851 -0.29171 -0.22626 179 3PX -0.04426 -0.28546 -0.07409 0.02563 -0.00308 180 3PY 0.00792 -0.23084 0.10401 -0.08171 -0.04539 181 3PZ -0.07006 0.10959 0.13214 -0.04116 -0.11085 182 4XX 0.00041 0.01875 0.00123 0.01399 0.00844 183 4YY 0.00369 0.01341 -0.00495 0.00846 0.00864 184 4ZZ -0.00378 0.02487 -0.00493 0.00870 -0.00015 185 4XY -0.00259 -0.00367 0.00285 -0.00136 -0.00432 186 4XZ 0.00419 0.00496 -0.00568 -0.00708 0.00279 187 4YZ -0.00053 0.00852 -0.00258 0.00567 0.00325 188 23 H 1S -0.00004 0.01466 -0.03337 0.00000 0.00000 189 2S -0.00071 1.06692 -0.40212 0.00001 -0.00007 56 57 58 59 60 V V V V V Eigenvalues -- 0.19772 0.20300 0.22881 0.23611 0.24269 1 1 C 1S 0.00900 -0.05857 -0.01513 0.01034 0.00712 2 2S -0.03621 0.13599 0.05890 -0.00292 0.00077 3 2PX 0.01196 0.02093 -0.00032 -0.04967 -0.06870 4 2PY -0.01277 0.01847 0.02956 0.05793 -0.09812 5 2PZ 0.02816 -0.07634 0.02541 -0.02008 0.09169 6 3S -0.05657 0.42257 0.20944 -0.49185 -0.42324 7 3PX -0.04404 0.39510 0.02946 -0.03038 -0.24397 8 3PY -0.08891 0.33942 0.20605 0.27311 -0.33920 9 3PZ 0.06016 -0.60395 -0.09233 -0.10204 0.42543 10 4XX 0.00059 0.00135 0.00293 -0.00345 -0.00451 11 4YY -0.00388 -0.01273 0.00467 0.00661 0.01299 12 4ZZ 0.00042 0.00281 -0.00175 -0.00601 -0.00899 13 4XY -0.00419 0.00326 0.00698 -0.00146 -0.00908 14 4XZ 0.00139 -0.00016 -0.00310 0.00588 0.01242 15 4YZ 0.00225 -0.00691 -0.00326 -0.00123 -0.00232 16 2 C 1S 0.00900 0.05857 -0.01512 -0.01034 0.00712 17 2S -0.03622 -0.13599 0.05889 0.00292 0.00076 18 2PX 0.01195 -0.02094 -0.00032 0.04971 -0.06866 19 2PY 0.01277 0.01848 -0.02957 0.05791 0.09815 20 2PZ 0.02816 0.07633 0.02541 0.02004 0.09163 21 3S -0.05663 -0.42259 0.20931 0.49190 -0.42315 22 3PX -0.04410 -0.39509 0.02949 0.03048 -0.24384 23 3PY 0.08897 0.33956 -0.20609 0.27305 0.33926 24 3PZ 0.06023 0.60390 -0.09233 0.10184 0.42525 25 4XX 0.00059 -0.00135 0.00293 0.00345 -0.00451 26 4YY -0.00388 0.01272 0.00467 -0.00661 0.01299 27 4ZZ 0.00042 -0.00280 -0.00175 0.00601 -0.00899 28 4XY 0.00419 0.00326 -0.00698 -0.00146 0.00908 29 4XZ 0.00138 0.00016 -0.00310 -0.00589 0.01242 30 4YZ -0.00225 -0.00691 0.00326 -0.00123 0.00231 31 3 C 1S -0.03052 -0.05348 0.01375 -0.01869 0.04414 32 2S 0.04323 0.08632 -0.01767 0.04378 -0.05050 33 2PX -0.01101 -0.00093 -0.00244 -0.02465 0.03682 34 2PY -0.05152 -0.10986 0.09691 0.00659 -0.18693 35 2PZ 0.01429 0.00157 0.07656 0.00963 -0.19042 36 3S 0.45847 0.53115 -0.24946 0.23469 -0.78715 37 3PX -0.11774 -0.07114 -0.00370 -0.38210 0.21709 38 3PY -0.24766 -0.72516 0.46547 -0.09189 -0.92326 39 3PZ 0.08137 -0.08528 0.24914 0.03446 -0.84090 40 4XX -0.00320 0.00112 0.00296 -0.00542 0.00220 41 4YY -0.00205 -0.00461 -0.00280 0.00545 -0.00022 42 4ZZ -0.00168 -0.00894 0.00263 -0.00162 0.00441 43 4XY 0.00205 -0.00611 -0.00355 0.01081 -0.00140 44 4XZ 0.00275 0.00723 -0.00845 0.01200 -0.00158 45 4YZ 0.00097 0.00099 -0.00727 0.00211 0.00512 46 4 C 1S 0.01304 0.06057 -0.03033 0.01377 -0.06142 47 2S -0.02079 -0.09495 0.05563 -0.02945 0.05118 48 2PX 0.03110 -0.01284 -0.10588 0.29937 -0.01823 49 2PY 0.00832 0.00087 -0.06493 0.01539 -0.07069 50 2PZ 0.03357 -0.03295 0.07398 0.13077 -0.09954 51 3S -0.24287 -0.66966 0.47728 -0.12121 1.28349 52 3PX 0.05977 0.05715 -0.48393 1.18908 0.09104 53 3PY 0.14228 0.13782 -0.19362 0.13330 -0.33027 54 3PZ 0.06384 -0.24747 0.33078 0.49724 -0.81945 55 4XX 0.00235 0.00183 -0.01518 -0.00176 0.01034 56 4YY -0.00335 0.01050 0.00252 0.00077 0.00189 57 4ZZ 0.00080 0.00519 0.00881 0.00322 -0.02402 58 4XY -0.00134 -0.00160 -0.01772 -0.00761 -0.00047 59 4XZ -0.00081 -0.00284 0.00781 -0.00144 0.01384 60 4YZ 0.00611 0.00323 0.00287 -0.00410 -0.01218 61 5 C 1S 0.01304 -0.06057 -0.03033 -0.01376 -0.06140 62 2S -0.02079 0.09495 0.05563 0.02944 0.05116 63 2PX 0.03110 0.01283 -0.10587 -0.29936 -0.01830 64 2PY -0.00830 0.00088 0.06496 0.01537 0.07079 65 2PZ 0.03358 0.03294 0.07396 -0.13078 -0.09953 66 3S -0.24293 0.66967 0.47717 0.12095 1.28322 67 3PX 0.05979 -0.05718 -0.48390 -1.18910 0.09081 68 3PY -0.14220 0.13787 0.19376 0.13323 0.33065 69 3PZ 0.06387 0.24743 0.33071 -0.49712 -0.81939 70 4XX 0.00235 -0.00183 -0.01518 0.00176 0.01034 71 4YY -0.00335 -0.01050 0.00252 -0.00077 0.00190 72 4ZZ 0.00080 -0.00520 0.00881 -0.00321 -0.02403 73 4XY 0.00134 -0.00160 0.01772 -0.00761 0.00047 74 4XZ -0.00081 0.00284 0.00780 0.00144 0.01384 75 4YZ -0.00611 0.00323 -0.00287 -0.00410 0.01218 76 6 C 1S -0.03052 0.05348 0.01375 0.01868 0.04414 77 2S 0.04322 -0.08633 -0.01766 -0.04378 -0.05050 78 2PX -0.01101 0.00093 -0.00245 0.02466 0.03683 79 2PY 0.05153 -0.10985 -0.09691 0.00654 0.18688 80 2PZ 0.01429 -0.00155 0.07659 -0.00959 -0.19045 81 3S 0.45846 -0.53117 -0.24957 -0.23441 -0.78722 82 3PX -0.11771 0.07111 -0.00377 0.38208 0.21722 83 3PY 0.24762 -0.72515 -0.46542 -0.09220 0.92300 84 3PZ 0.08131 0.08540 0.24926 -0.03425 -0.84099 85 4XX -0.00320 -0.00113 0.00296 0.00542 0.00220 86 4YY -0.00205 0.00461 -0.00279 -0.00545 -0.00022 87 4ZZ -0.00168 0.00894 0.00262 0.00162 0.00441 88 4XY -0.00206 -0.00611 0.00355 0.01081 0.00140 89 4XZ 0.00275 -0.00723 -0.00845 -0.01200 -0.00159 90 4YZ -0.00097 0.00099 0.00727 0.00212 -0.00511 91 7 H 1S -0.00959 -0.01866 0.01218 -0.02154 -0.03809 92 2S 0.17260 -1.03811 -0.22531 -0.06074 0.72517 93 8 H 1S -0.00959 0.01866 0.01218 0.02155 -0.03808 94 2S 0.17275 1.03813 -0.22532 0.06052 0.72497 95 9 H 1S -0.01808 -0.06790 0.00167 0.02132 -0.00967 96 2S -0.47628 -1.08990 0.63211 -0.17181 -0.74642 97 10 H 1S -0.00012 0.02508 -0.12077 0.03224 0.02534 98 2S 0.16772 0.45037 -1.03036 1.22649 -0.28709 99 11 H 1S -0.00012 -0.02508 -0.12077 -0.03225 0.02531 100 2S 0.16775 -0.45039 -1.03028 -1.22648 -0.28761 101 12 H 1S -0.01809 0.06791 0.00167 -0.02131 -0.00969 102 2S -0.47623 1.08991 0.63216 0.17202 -0.74634 103 13 H 1S -0.00473 -0.01118 0.03974 0.02670 0.06574 104 2S -0.02470 -0.52570 -0.10361 1.20366 0.08377 105 14 H 1S -0.00472 0.01118 0.03975 -0.02672 0.06574 106 2S -0.02467 0.52572 -0.10357 -1.20369 0.08367 107 15 C 1S 0.04182 -0.03038 -0.00035 -0.00396 -0.01075 108 2S -0.08468 0.07268 -0.02228 0.00833 0.01298 109 2PX 0.05172 -0.00311 0.02248 -0.02247 0.00378 110 2PY -0.12672 0.03616 -0.00688 0.02654 0.02177 111 2PZ -0.00519 -0.08509 -0.00855 0.03443 -0.02701 112 3S -0.53996 0.21791 0.07298 -0.01542 0.18131 113 3PX 0.08828 0.10872 -0.04740 0.00919 0.02860 114 3PY -0.20086 0.38264 0.05318 0.08059 0.06306 115 3PZ -0.03328 -0.37447 0.00281 0.06885 -0.00094 116 4XX 0.00132 -0.00560 -0.00473 -0.00671 -0.00380 117 4YY 0.00335 -0.00683 0.00172 0.00169 0.00111 118 4ZZ 0.00172 0.00097 0.00022 0.00122 0.00002 119 4XY -0.01154 -0.00104 -0.00282 -0.00372 0.00426 120 4XZ 0.00065 0.00173 0.00252 0.00325 -0.00118 121 4YZ 0.01108 -0.00490 0.00438 0.00103 0.00160 122 16 C 1S 0.04180 0.03038 -0.00035 0.00396 -0.01075 123 2S -0.08466 -0.07268 -0.02227 -0.00833 0.01297 124 2PX 0.05172 0.00312 0.02247 0.02247 0.00379 125 2PY 0.12671 0.03616 0.00688 0.02654 -0.02176 126 2PZ -0.00523 0.08509 -0.00856 -0.03442 -0.02703 127 3S -0.53976 -0.21787 0.07305 0.01532 0.18138 128 3PX 0.08830 -0.10869 -0.04743 -0.00924 0.02865 129 3PY 0.20090 0.38270 -0.05318 0.08061 -0.06303 130 3PZ -0.03336 0.37441 0.00280 -0.06885 -0.00101 131 4XX 0.00132 0.00560 -0.00474 0.00671 -0.00380 132 4YY 0.00334 0.00683 0.00172 -0.00169 0.00111 133 4ZZ 0.00173 -0.00097 0.00022 -0.00122 0.00002 134 4XY 0.01154 -0.00104 0.00282 -0.00372 -0.00426 135 4XZ 0.00065 -0.00172 0.00252 -0.00325 -0.00118 136 4YZ -0.01108 -0.00490 -0.00438 0.00103 -0.00160 137 17 C 1S -0.13282 0.00000 0.00662 0.00000 0.01030 138 2S 0.21011 0.00000 0.02133 0.00001 -0.03314 139 2PX 0.15664 0.00000 0.02959 0.00002 -0.03792 140 2PY -0.00002 0.00203 -0.00003 0.12162 0.00002 141 2PZ -0.15340 0.00000 -0.33565 0.00000 -0.14379 142 3S 1.81058 0.00000 -0.42637 0.00004 -0.21198 143 3PX 0.64682 -0.00001 -0.08731 0.00002 -0.07292 144 3PY -0.00011 -0.15176 -0.00009 0.09320 -0.00003 145 3PZ -0.60670 0.00001 -0.96126 0.00001 -0.34981 146 4XX 0.01715 0.00000 -0.00423 0.00000 -0.00518 147 4YY -0.03106 0.00000 -0.00886 0.00000 -0.00535 148 4ZZ 0.00857 0.00000 0.02076 0.00000 0.00599 149 4XY 0.00000 -0.00317 0.00000 -0.01283 0.00000 150 4XZ 0.02412 0.00000 0.00910 0.00000 0.00451 151 4YZ 0.00000 0.00102 0.00000 0.00585 0.00000 152 18 H 1S -0.03839 0.01577 -0.00970 0.00108 0.00209 153 2S 0.39858 0.72287 -0.02386 -0.03196 -0.19440 154 19 H 1S 0.02872 0.00000 0.11751 0.00000 0.04406 155 2S -0.41028 0.00000 1.47484 -0.00006 0.62140 156 20 H 1S -0.03839 -0.01577 -0.00970 -0.00108 0.00209 157 2S 0.39871 -0.72292 -0.02381 0.03207 -0.19431 158 21 O 1S 0.03749 -0.00430 0.01619 0.00883 0.00524 159 2S -0.03953 -0.00494 -0.01846 -0.01044 -0.01016 160 2PX 0.15569 -0.01291 0.08244 0.02233 0.00939 161 2PY 0.22881 0.01101 0.09694 0.05038 0.02976 162 2PZ -0.14120 0.05272 0.06629 0.01948 0.02142 163 3S -0.57337 0.12541 -0.25938 -0.10850 -0.07791 164 3PX 0.29293 -0.01057 0.10247 0.00070 0.00970 165 3PY 0.48974 -0.05532 0.16629 0.03396 0.03096 166 3PZ -0.27038 0.08392 0.09329 -0.00127 0.04679 167 4XX 0.01430 -0.00336 0.00695 0.01039 0.00300 168 4YY 0.01411 -0.00250 0.01073 0.00269 0.00060 169 4ZZ 0.01610 -0.00484 -0.00058 0.00182 -0.00038 170 4XY 0.00568 -0.00008 0.00764 0.00085 0.00249 171 4XZ 0.01375 -0.00552 0.00622 -0.00775 0.00279 172 4YZ -0.00570 -0.00204 -0.00120 -0.00675 0.00218 173 22 O 1S 0.03750 0.00430 0.01620 -0.00883 0.00523 174 2S -0.03953 0.00494 -0.01847 0.01044 -0.01015 175 2PX 0.15569 0.01291 0.08243 -0.02233 0.00937 176 2PY -0.22885 0.01100 -0.09693 0.05036 -0.02974 177 2PZ -0.14115 -0.05272 0.06631 -0.01948 0.02141 178 3S -0.57345 -0.12540 -0.25942 0.10847 -0.07785 179 3PX 0.29294 0.01057 0.10246 -0.00070 0.00971 180 3PY -0.48982 -0.05532 -0.16629 0.03393 -0.03094 181 3PZ -0.27030 -0.08390 0.09333 0.00127 0.04679 182 4XX 0.01430 0.00336 0.00695 -0.01038 0.00300 183 4YY 0.01412 0.00250 0.01073 -0.00269 0.00059 184 4ZZ 0.01611 0.00485 -0.00058 -0.00182 -0.00038 185 4XY -0.00567 -0.00008 -0.00764 0.00085 -0.00249 186 4XZ 0.01375 0.00552 0.00622 0.00774 0.00280 187 4YZ 0.00570 -0.00204 0.00120 -0.00675 -0.00218 188 23 H 1S 0.05440 0.00000 -0.02911 0.00000 -0.01528 189 2S -0.30237 -0.00001 -0.22111 0.00002 -0.13109 61 62 63 64 65 V V V V V Eigenvalues -- 0.24913 0.30440 0.31361 0.32662 0.37011 1 1 C 1S -0.00770 0.04918 -0.06115 0.00223 -0.00127 2 2S 0.01976 -0.05119 0.03525 0.00794 0.02211 3 2PX -0.06479 0.02936 -0.10790 -0.06937 -0.02057 4 2PY -0.01801 0.19977 0.04489 0.03371 0.03085 5 2PZ 0.15614 0.04038 0.10440 -0.05969 0.00494 6 3S 0.14011 -1.39758 1.97726 0.08303 -0.13827 7 3PX -0.35989 -0.00152 -0.90308 -0.13338 -0.04289 8 3PY -0.17712 1.37847 0.73204 -0.09907 0.22952 9 3PZ 0.57665 0.29820 0.79008 0.00012 -0.03213 10 4XX 0.00610 -0.00237 -0.01764 -0.01092 -0.00253 11 4YY -0.00104 0.02470 0.00741 0.01042 0.00337 12 4ZZ -0.00482 -0.01758 -0.00116 0.00624 0.00019 13 4XY -0.00240 -0.00353 0.02269 -0.00381 0.00020 14 4XZ -0.00234 0.01439 0.01145 -0.00795 -0.00113 15 4YZ 0.00641 -0.00072 -0.02428 -0.00019 0.00158 16 2 C 1S 0.00770 -0.04919 -0.06115 -0.00225 0.00127 17 2S -0.01975 0.05121 0.03525 -0.00793 -0.02214 18 2PX 0.06480 -0.02936 -0.10795 0.06934 0.02059 19 2PY -0.01807 0.19977 -0.04491 0.03371 0.03084 20 2PZ -0.15617 -0.04039 0.10440 0.05970 -0.00494 21 3S -0.13991 1.39774 1.97729 -0.08253 0.13843 22 3PX 0.35993 0.00152 -0.90339 0.13315 0.04286 23 3PY -0.17736 1.37837 -0.73196 -0.09928 0.22946 24 3PZ -0.57675 -0.29831 0.79027 0.00011 0.03211 25 4XX -0.00610 0.00237 -0.01765 0.01091 0.00253 26 4YY 0.00104 -0.02470 0.00743 -0.01042 -0.00338 27 4ZZ 0.00483 0.01758 -0.00117 -0.00624 -0.00019 28 4XY -0.00241 -0.00353 -0.02268 -0.00382 0.00020 29 4XZ 0.00234 -0.01439 0.01145 0.00795 0.00113 30 4YZ 0.00641 -0.00071 0.02428 -0.00019 0.00158 31 3 C 1S -0.00502 -0.05457 0.04994 0.01185 0.00112 32 2S -0.01910 0.06380 -0.05070 -0.01459 0.03164 33 2PX 0.03124 0.03931 -0.16616 -0.08605 -0.01369 34 2PY -0.04679 0.04805 -0.13031 0.02963 0.00220 35 2PZ 0.03011 0.15528 0.17507 -0.02973 -0.00023 36 3S 0.41597 1.37429 -1.44226 -0.20286 -0.12340 37 3PX 0.26620 0.06243 -1.06991 0.07193 0.13149 38 3PY -0.13589 0.13859 -0.85982 0.07374 -0.14663 39 3PZ -0.13958 0.67797 1.01354 -0.10950 -0.14432 40 4XX -0.00287 -0.00928 0.01015 -0.00493 -0.00618 41 4YY 0.00719 0.02212 -0.00263 0.00404 0.00162 42 4ZZ -0.00576 -0.01851 -0.00222 0.00471 0.00847 43 4XY -0.01179 0.01093 0.01299 -0.00593 0.00777 44 4XZ 0.00619 0.01088 -0.00237 0.00062 0.00587 45 4YZ 0.01997 -0.01501 -0.01318 -0.00465 0.00688 46 4 C 1S -0.04247 0.02516 0.01175 -0.00099 -0.00753 47 2S 0.04861 -0.02437 -0.00765 0.00884 -0.00491 48 2PX 0.03233 -0.14620 -0.02912 -0.00390 -0.01000 49 2PY 0.32591 0.14216 0.07101 -0.06985 0.01891 50 2PZ -0.12556 0.20178 0.02884 -0.00692 -0.05849 51 3S 0.69561 -0.42734 -0.49252 0.01378 0.20464 52 3PX 0.14514 -0.58962 0.15262 -0.00210 -0.00976 53 3PY 1.37302 0.47722 0.29469 -0.28796 0.14407 54 3PZ -0.45339 0.90099 0.04822 -0.03201 -0.24747 55 4XX 0.01494 0.00164 -0.00572 -0.00479 -0.00054 56 4YY -0.02628 -0.00810 0.01240 0.00497 -0.00126 57 4ZZ 0.00596 0.01033 -0.00591 0.00218 -0.00274 58 4XY -0.00264 0.00240 0.00663 -0.00051 0.00135 59 4XZ -0.00094 -0.01343 0.00627 0.00209 -0.01221 60 4YZ 0.00509 -0.00512 0.02347 -0.00169 0.00199 61 5 C 1S 0.04250 -0.02516 0.01175 0.00100 0.00753 62 2S -0.04863 0.02438 -0.00764 -0.00884 0.00491 63 2PX -0.03231 0.14622 -0.02916 0.00390 0.00997 64 2PY 0.32589 0.14211 -0.07101 -0.06987 0.01892 65 2PZ 0.12553 -0.20180 0.02885 0.00695 0.05848 66 3S -0.69614 0.42731 -0.49255 -0.01385 -0.20478 67 3PX -0.14512 0.58971 0.15243 0.00212 0.00972 68 3PY 1.37295 0.47702 -0.29471 -0.28801 0.14405 69 3PZ 0.45345 -0.90109 0.04830 0.03206 0.24752 70 4XX -0.01494 -0.00164 -0.00572 0.00479 0.00054 71 4YY 0.02628 0.00810 0.01239 -0.00497 0.00126 72 4ZZ -0.00595 -0.01033 -0.00591 -0.00218 0.00275 73 4XY -0.00264 0.00240 -0.00663 -0.00051 0.00136 74 4XZ 0.00093 0.01344 0.00627 -0.00208 0.01220 75 4YZ 0.00508 -0.00512 -0.02348 -0.00169 0.00198 76 6 C 1S 0.00500 0.05457 0.04993 -0.01184 -0.00112 77 2S 0.01911 -0.06381 -0.05071 0.01457 -0.03164 78 2PX -0.03125 -0.03930 -0.16616 0.08600 0.01369 79 2PY -0.04684 0.04805 0.13034 0.02966 0.00219 80 2PZ -0.03003 -0.15527 0.17503 0.02975 0.00028 81 3S -0.41569 -1.37451 -1.44200 0.20249 0.12339 82 3PX -0.26630 -0.06247 -1.06967 -0.07221 -0.13156 83 3PY -0.13609 0.13863 0.86000 0.07400 -0.14659 84 3PZ 0.13997 -0.67789 1.01337 0.10973 0.14449 85 4XX 0.00287 0.00929 0.01014 0.00493 0.00618 86 4YY -0.00718 -0.02213 -0.00262 -0.00404 -0.00163 87 4ZZ 0.00575 0.01851 -0.00223 -0.00471 -0.00847 88 4XY -0.01179 0.01092 -0.01299 -0.00593 0.00777 89 4XZ -0.00619 -0.01088 -0.00236 -0.00062 -0.00587 90 4YZ 0.01997 -0.01500 0.01318 -0.00465 0.00688 91 7 H 1S 0.00071 -0.06445 0.08430 0.04225 0.00084 92 2S 0.70155 -0.13194 0.19508 0.06229 -0.05954 93 8 H 1S -0.00069 0.06446 0.08430 -0.04223 -0.00085 94 2S -0.70178 0.13200 0.19514 -0.06223 0.05952 95 9 H 1S 0.04857 0.09266 -0.02682 0.01841 -0.00914 96 2S -0.14683 -0.07475 -0.43587 0.18353 -0.11054 97 10 H 1S 0.05918 0.00901 -0.03394 -0.01517 0.03028 98 2S 0.65893 -0.47092 0.15178 -0.11622 0.11300 99 11 H 1S -0.05919 -0.00900 -0.03393 0.01516 -0.03028 100 2S -0.65878 0.47092 0.15166 0.11623 -0.11302 101 12 H 1S -0.04856 -0.09266 -0.02680 -0.01842 0.00911 102 2S 0.14702 0.07468 -0.43585 -0.18362 0.11053 103 13 H 1S -0.03647 0.01799 -0.04194 0.00550 0.02143 104 2S -0.53295 -0.09854 0.07688 0.09641 -0.19823 105 14 H 1S 0.03644 -0.01800 -0.04193 -0.00550 -0.02145 106 2S 0.53295 0.09860 0.07678 -0.09642 0.19827 107 15 C 1S 0.00707 -0.00781 -0.00108 0.02271 -0.11315 108 2S 0.00512 0.00678 -0.00359 0.00750 0.12508 109 2PX -0.02771 -0.03862 0.00299 -0.12826 -0.15939 110 2PY 0.04312 0.00906 -0.00521 0.24085 -0.14950 111 2PZ -0.00631 -0.05659 0.01929 0.08478 0.22713 112 3S -0.28467 0.08992 -0.02074 -1.25383 2.60179 113 3PX -0.05050 -0.02116 0.03805 -0.70824 -1.07729 114 3PY 0.29414 0.17731 -0.02093 1.79267 -1.76998 115 3PZ -0.02156 -0.08852 -0.02236 0.29506 0.98298 116 4XX -0.00157 0.00080 -0.00318 -0.00393 0.00537 117 4YY 0.00599 -0.00272 0.00030 0.02511 -0.02342 118 4ZZ -0.00244 -0.00104 0.00005 -0.00402 0.01366 119 4XY -0.00176 0.00143 0.00387 -0.00482 0.00227 120 4XZ 0.00086 0.00204 -0.00058 0.01351 0.01115 121 4YZ 0.00089 -0.00266 0.00371 -0.00093 0.00424 122 16 C 1S -0.00707 0.00781 -0.00108 -0.02271 0.11315 123 2S -0.00511 -0.00678 -0.00358 -0.00753 -0.12508 124 2PX 0.02771 0.03865 0.00296 0.12827 0.15938 125 2PY 0.04312 0.00905 0.00516 0.24083 -0.14952 126 2PZ 0.00632 0.05660 0.01930 -0.08482 -0.22708 127 3S 0.28467 -0.08990 -0.02091 1.25395 -2.60176 128 3PX 0.05049 0.02117 0.03790 0.70817 1.07731 129 3PY 0.29414 0.17733 0.02060 1.79258 -1.77019 130 3PZ 0.02152 0.08849 -0.02233 -0.29536 -0.98259 131 4XX 0.00157 -0.00080 -0.00318 0.00393 -0.00537 132 4YY -0.00599 0.00271 0.00030 -0.02512 0.02343 133 4ZZ 0.00244 0.00105 0.00006 0.00402 -0.01367 134 4XY -0.00176 0.00143 -0.00387 -0.00482 0.00227 135 4XZ -0.00086 -0.00204 -0.00058 -0.01351 -0.01115 136 4YZ 0.00090 -0.00266 -0.00372 -0.00092 0.00423 137 17 C 1S 0.00000 0.00000 0.00678 0.00000 0.00000 138 2S 0.00001 0.00000 -0.02251 -0.00001 0.00000 139 2PX 0.00000 0.00000 0.00885 -0.00001 0.00001 140 2PY 0.09116 -0.07177 0.00002 -0.03518 -0.31617 141 2PZ 0.00002 0.00000 0.02878 0.00001 0.00004 142 3S 0.00004 -0.00002 -0.05176 -0.00002 0.00001 143 3PX 0.00001 -0.00002 -0.03582 -0.00004 -0.00001 144 3PY -0.07857 -0.09382 0.00013 -0.95904 0.10117 145 3PZ 0.00009 0.00000 0.05969 0.00007 0.00000 146 4XX 0.00000 0.00000 -0.00469 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00334 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00190 0.00000 0.00000 149 4XY -0.00724 0.00631 0.00000 0.00645 0.01098 150 4XZ 0.00000 0.00000 -0.00288 0.00000 0.00000 151 4YZ 0.00156 -0.00332 0.00000 -0.00986 -0.01508 152 18 H 1S 0.00772 0.01326 -0.01278 0.02447 0.06634 153 2S 0.09417 0.28200 0.02664 0.34155 -0.96134 154 19 H 1S -0.00001 0.00000 0.00720 0.00000 0.00000 155 2S -0.00014 0.00003 -0.06135 0.00002 -0.00002 156 20 H 1S -0.00772 -0.01326 -0.01278 -0.02448 -0.06638 157 2S -0.09414 -0.28199 0.02674 -0.34157 0.96149 158 21 O 1S 0.00212 0.00068 -0.00131 0.01841 0.04211 159 2S -0.00233 -0.01331 -0.02279 -0.05337 -0.03818 160 2PX 0.01728 -0.03938 -0.03683 -0.18593 -0.17937 161 2PY 0.00796 -0.02600 -0.03325 -0.08112 0.01778 162 2PZ 0.03255 0.00833 -0.01288 0.15781 0.16676 163 3S -0.00720 0.01932 0.09574 -0.17103 -0.92178 164 3PX -0.01093 -0.04512 -0.00249 -0.44745 -0.39720 165 3PY -0.01791 -0.03116 -0.03090 -0.21298 0.29201 166 3PZ 0.04112 0.04910 -0.00683 0.41038 0.27619 167 4XX 0.00244 -0.00766 -0.00359 -0.00467 0.02429 168 4YY 0.00397 -0.00385 -0.00885 0.00902 -0.00077 169 4ZZ -0.00188 0.00047 -0.01008 -0.00490 0.01834 170 4XY 0.00586 0.00004 0.00149 0.02044 -0.02168 171 4XZ -0.00771 0.00505 0.00142 0.00121 0.01204 172 4YZ -0.00537 0.00456 0.00267 -0.01789 0.01720 173 22 O 1S -0.00212 -0.00068 -0.00131 -0.01841 -0.04211 174 2S 0.00233 0.01331 -0.02281 0.05337 0.03816 175 2PX -0.01729 0.03937 -0.03690 0.18593 0.17937 176 2PY 0.00797 -0.02599 0.03328 -0.08113 0.01774 177 2PZ -0.03255 -0.00833 -0.01285 -0.15779 -0.16674 178 3S 0.00722 -0.01930 0.09573 0.17095 0.92173 179 3PX 0.01091 0.04512 -0.00260 0.44743 0.39719 180 3PY -0.01790 -0.03116 0.03095 -0.21305 0.29191 181 3PZ -0.04113 -0.04909 -0.00673 -0.41029 -0.27621 182 4XX -0.00244 0.00766 -0.00359 0.00467 -0.02429 183 4YY -0.00397 0.00385 -0.00886 -0.00902 0.00078 184 4ZZ 0.00188 -0.00047 -0.01008 0.00491 -0.01834 185 4XY 0.00587 0.00004 -0.00149 0.02044 -0.02169 186 4XZ 0.00771 -0.00505 0.00142 -0.00121 -0.01204 187 4YZ -0.00536 0.00456 -0.00267 -0.01789 0.01719 188 23 H 1S 0.00000 0.00000 -0.01419 0.00000 -0.00001 189 2S 0.00002 0.00000 0.04276 -0.00002 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.43215 0.47398 0.47794 0.49140 0.50827 1 1 C 1S 0.09297 -0.00199 0.03356 0.00378 0.00423 2 2S -0.03027 -0.05789 -0.01628 -0.06458 0.33218 3 2PX 0.04082 0.09834 0.16364 0.12699 -0.08402 4 2PY 0.15075 0.04968 -0.22078 -0.24795 -0.03552 5 2PZ -0.11611 0.12613 -0.11094 -0.13645 0.06455 6 3S -3.56246 0.18988 -1.45027 0.00056 -0.36872 7 3PX 1.02316 -0.08270 1.81167 -0.14151 0.06510 8 3PY 2.25570 0.03258 -1.70976 0.36899 0.01862 9 3PZ -1.26298 -0.11866 -1.45081 0.15599 -0.07966 10 4XX -0.00255 0.00698 0.01395 -0.01028 0.00995 11 4YY 0.00685 -0.00881 -0.02035 0.02343 0.04656 12 4ZZ -0.00742 -0.00205 -0.00210 -0.01746 0.01515 13 4XY 0.00892 0.00697 0.00315 0.01909 -0.00379 14 4XZ 0.00498 0.00168 -0.00251 0.01941 -0.03192 15 4YZ -0.00824 -0.00592 -0.00460 -0.01976 0.00084 16 2 C 1S -0.09297 -0.00202 -0.03356 0.00378 0.00423 17 2S 0.03024 -0.05786 0.01634 -0.06458 0.33218 18 2PX -0.04082 0.09820 -0.16374 0.12700 -0.08401 19 2PY 0.15074 -0.04982 -0.22075 0.24789 0.03555 20 2PZ 0.11607 0.12622 0.11090 -0.13649 0.06454 21 3S 3.56248 0.19123 1.44979 0.00064 -0.36883 22 3PX -1.02299 -0.08404 -1.81168 -0.14169 0.06521 23 3PY 2.25602 -0.03352 -1.70914 -0.36911 -0.01849 24 3PZ 1.26261 -0.11750 1.45099 0.15612 -0.07974 25 4XX 0.00255 0.00697 -0.01396 -0.01029 0.00995 26 4YY -0.00687 -0.00878 0.02035 0.02344 0.04655 27 4ZZ 0.00742 -0.00205 0.00211 -0.01746 0.01515 28 4XY 0.00892 -0.00696 0.00317 -0.01908 0.00379 29 4XZ -0.00498 0.00168 0.00250 0.01941 -0.03193 30 4YZ -0.00824 0.00591 -0.00461 0.01975 -0.00085 31 3 C 1S 0.08007 0.00724 0.04115 0.00014 0.00066 32 2S -0.05678 -0.09487 0.01179 -0.02341 0.13259 33 2PX 0.11019 0.04991 -0.05356 -0.24888 0.09749 34 2PY -0.12927 -0.06157 -0.05965 0.00818 0.00606 35 2PZ -0.14483 -0.02284 0.19039 0.19369 -0.07400 36 3S -2.35150 0.00742 -2.13690 -0.15000 0.00465 37 3PX -0.28477 -0.04010 -1.64540 0.47744 -0.05977 38 3PY -1.87574 0.04063 -0.91868 0.00702 0.10285 39 3PZ -0.57136 0.19535 1.79555 -0.34720 0.17746 40 4XX 0.00040 -0.00233 0.02196 -0.01142 0.00872 41 4YY 0.00201 0.01230 -0.00825 0.00915 0.00641 42 4ZZ -0.00842 -0.02264 -0.01412 0.01044 0.00569 43 4XY 0.01700 -0.01243 0.00694 -0.02814 0.01023 44 4XZ 0.01029 0.00883 -0.01370 0.01362 -0.02767 45 4YZ -0.00523 -0.01338 -0.01281 0.02801 -0.00006 46 4 C 1S -0.05781 -0.00521 -0.00860 -0.00042 -0.00110 47 2S -0.02158 -0.06902 0.00008 -0.06014 -0.00086 48 2PX -0.01445 0.16218 -0.01033 0.07811 0.21364 49 2PY -0.02799 -0.05301 0.18917 -0.29529 -0.02107 50 2PZ -0.08587 0.16462 0.15357 -0.04031 0.00815 51 3S 1.82647 0.05283 0.03556 0.21151 -0.08719 52 3PX 0.50862 -0.23965 0.06466 -0.13932 -0.28005 53 3PY 0.40592 0.05100 1.14330 0.30673 0.05904 54 3PZ -1.62438 -0.14292 0.40058 0.03676 0.01670 55 4XX 0.01907 -0.00219 -0.00424 0.01280 -0.00775 56 4YY 0.00215 -0.01655 -0.00721 -0.06119 -0.00619 57 4ZZ -0.02746 -0.00827 0.01038 0.03539 0.00308 58 4XY 0.00208 -0.02137 0.00249 -0.01228 -0.02778 59 4XZ 0.01027 0.02769 0.02007 -0.00815 0.04331 60 4YZ 0.00175 -0.01508 0.00795 0.01224 -0.00194 61 5 C 1S 0.05781 -0.00520 0.00860 -0.00042 -0.00110 62 2S 0.02158 -0.06904 -0.00004 -0.06014 -0.00085 63 2PX 0.01439 0.16217 0.01021 0.07812 0.21362 64 2PY -0.02796 0.05317 0.18913 0.29532 0.02107 65 2PZ 0.08585 0.16453 -0.15369 -0.04039 0.00816 66 3S -1.82653 0.05269 -0.03548 0.21156 -0.08717 67 3PX -0.50870 -0.23977 -0.06435 -0.13930 -0.28006 68 3PY 0.40618 -0.05019 1.14331 -0.30661 -0.05914 69 3PZ 1.62438 -0.14303 -0.40070 0.03674 0.01678 70 4XX -0.01907 -0.00220 0.00425 0.01281 -0.00775 71 4YY -0.00216 -0.01654 0.00721 -0.06119 -0.00619 72 4ZZ 0.02746 -0.00828 -0.01038 0.03539 0.00309 73 4XY 0.00208 0.02137 0.00246 0.01227 0.02779 74 4XZ -0.01028 0.02767 -0.02008 -0.00815 0.04330 75 4YZ 0.00175 0.01509 0.00794 -0.01222 0.00194 76 6 C 1S -0.08007 0.00720 -0.04116 0.00014 0.00067 77 2S 0.05680 -0.09486 -0.01170 -0.02344 0.13263 78 2PX -0.11022 0.04993 0.05357 -0.24888 0.09748 79 2PY -0.12928 0.06149 -0.05975 -0.00813 -0.00610 80 2PZ 0.14487 -0.02291 -0.19039 0.19367 -0.07396 81 3S 2.35151 0.00911 2.13711 -0.14986 0.00448 82 3PX 0.28451 -0.03889 1.64537 0.47754 -0.05991 83 3PY -1.87573 -0.04142 -0.91920 -0.00716 -0.10272 84 3PZ 0.57167 0.19414 -1.79573 -0.34742 0.17762 85 4XX -0.00039 -0.00234 -0.02196 -0.01141 0.00872 86 4YY -0.00201 0.01230 0.00824 0.00914 0.00641 87 4ZZ 0.00843 -0.02263 0.01413 0.01045 0.00570 88 4XY 0.01699 0.01243 0.00693 0.02814 -0.01023 89 4XZ -0.01030 0.00884 0.01369 0.01362 -0.02766 90 4YZ -0.00523 0.01337 -0.01282 -0.02801 0.00007 91 7 H 1S 0.04079 0.00363 0.03606 0.01157 0.07751 92 2S -1.03641 -0.07855 -0.42432 -0.04198 0.04277 93 8 H 1S -0.04079 0.00361 -0.03608 0.01158 0.07751 94 2S 1.03640 -0.07813 0.42438 -0.04197 0.04276 95 9 H 1S 0.08371 0.07551 -0.03347 0.01001 0.02071 96 2S -0.74065 0.00031 -0.21708 0.02519 0.07762 97 10 H 1S 0.05304 -0.08409 -0.07738 0.02335 -0.14641 98 2S 0.17295 -0.08895 0.11372 -0.07996 -0.02149 99 11 H 1S -0.05304 -0.08405 0.07747 0.02336 -0.14641 100 2S -0.17300 -0.08908 -0.11369 -0.07996 -0.02152 101 12 H 1S -0.08373 0.07550 0.03344 0.01001 0.02072 102 2S 0.74075 0.00056 0.21712 0.02520 0.07761 103 13 H 1S -0.05925 0.13993 -0.06622 0.02997 0.16998 104 2S -0.28282 -0.06704 0.03735 -0.04891 -0.06071 105 14 H 1S 0.05923 0.14000 0.06613 0.02998 0.17000 106 2S 0.28283 -0.06705 -0.03732 -0.04892 -0.06072 107 15 C 1S 0.00852 -0.00397 -0.00859 -0.00100 0.02782 108 2S -0.00019 -0.21678 0.06372 0.08102 0.01561 109 2PX 0.01227 -0.05389 -0.10258 -0.19434 0.16407 110 2PY 0.01546 0.31620 0.06947 0.02006 -0.20552 111 2PZ 0.02131 0.10330 0.11319 -0.10980 -0.29651 112 3S -0.24253 0.06159 -0.06720 -0.02908 -0.07287 113 3PX -0.06026 0.04795 -0.10801 0.22589 -0.16267 114 3PY 0.09762 -0.42476 0.15100 0.02415 0.19086 115 3PZ -0.03029 -0.22558 0.09977 0.13213 0.32435 116 4XX -0.00107 0.00758 0.00261 0.00456 -0.00943 117 4YY 0.00314 -0.07465 0.00908 0.00701 0.01804 118 4ZZ -0.00220 0.02591 -0.00883 0.00180 0.03211 119 4XY -0.00292 -0.00274 -0.00245 0.01432 -0.02749 120 4XZ 0.00122 0.02769 0.00469 -0.00537 -0.02621 121 4YZ 0.00143 0.00264 -0.00129 -0.02036 -0.00774 122 16 C 1S -0.00852 -0.00396 0.00860 -0.00100 0.02782 123 2S 0.00025 -0.21682 -0.06358 0.08099 0.01557 124 2PX -0.01230 -0.05379 0.10268 -0.19432 0.16413 125 2PY 0.01552 -0.31618 0.06967 -0.02003 0.20549 126 2PZ -0.02132 0.10322 -0.11328 -0.10979 -0.29657 127 3S 0.24253 0.06168 0.06714 -0.02899 -0.07282 128 3PX 0.06033 0.04795 0.10792 0.22588 -0.16274 129 3PY 0.09753 0.42488 0.15072 -0.02413 -0.19090 130 3PZ 0.03027 -0.22566 -0.09965 0.13219 0.32445 131 4XX 0.00107 0.00758 -0.00262 0.00456 -0.00943 132 4YY -0.00313 -0.07465 -0.00902 0.00701 0.01804 133 4ZZ 0.00219 0.02592 0.00882 0.00179 0.03210 134 4XY -0.00293 0.00274 -0.00244 -0.01433 0.02749 135 4XZ -0.00122 0.02768 -0.00471 -0.00537 -0.02622 136 4YZ 0.00143 -0.00262 -0.00129 0.02036 0.00774 137 17 C 1S 0.00000 0.01003 0.00000 -0.00755 0.01606 138 2S 0.00001 -0.36572 0.00013 0.00662 -0.09755 139 2PX 0.00001 -0.37710 0.00014 -0.13889 -0.28993 140 2PY 0.10849 0.00002 -0.00502 -0.00002 -0.00008 141 2PZ -0.00002 0.31847 -0.00012 -0.05659 -0.03661 142 3S -0.00004 0.91962 -0.00033 0.07164 0.12156 143 3PX -0.00001 0.79879 -0.00031 0.39800 0.43533 144 3PY -0.12651 -0.00008 -0.10548 0.00002 0.00016 145 3PZ 0.00003 -0.70948 0.00028 0.12370 0.34554 146 4XX 0.00000 -0.01088 0.00000 0.02613 0.03731 147 4YY 0.00000 0.03630 -0.00001 -0.00517 -0.00496 148 4ZZ 0.00000 -0.01433 0.00001 -0.02865 -0.01857 149 4XY -0.00485 0.00000 -0.00374 0.00000 0.00000 150 4XZ 0.00000 0.01529 -0.00001 0.01366 -0.00820 151 4YZ 0.00822 0.00000 0.00878 0.00000 0.00000 152 18 H 1S -0.00192 -0.07804 0.02200 0.08502 0.19780 153 2S -0.07239 -0.02447 -0.02998 -0.08752 0.04200 154 19 H 1S 0.00000 0.03696 -0.00001 -0.07931 -0.08970 155 2S 0.00000 0.00395 0.00000 -0.07714 -0.24447 156 20 H 1S 0.00192 -0.07810 -0.02194 0.08503 0.19781 157 2S 0.07234 -0.02439 0.03001 -0.08757 0.04202 158 21 O 1S -0.00186 0.01080 0.00849 0.00173 -0.01452 159 2S 0.02441 0.05189 0.01338 0.03074 0.13458 160 2PX 0.04321 -0.06612 -0.01174 -0.02348 -0.00456 161 2PY 0.02801 -0.08564 0.04254 0.07259 -0.11350 162 2PZ 0.01784 0.04841 0.07971 -0.00526 -0.13831 163 3S 0.02144 -0.49434 -0.13222 -0.07036 -0.26338 164 3PX -0.00349 0.04421 -0.11391 -0.07303 -0.06753 165 3PY -0.01739 0.33910 -0.01462 -0.01393 0.01175 166 3PZ 0.00914 -0.00447 0.06745 -0.07328 -0.03819 167 4XX 0.00513 0.05356 0.01303 0.00813 0.01012 168 4YY 0.01150 -0.05522 0.01117 0.01386 0.02059 169 4ZZ 0.00652 0.04801 0.01699 0.02074 0.02275 170 4XY 0.00423 -0.02186 -0.00796 -0.01260 0.00406 171 4XZ -0.00977 0.01923 -0.01774 -0.01575 0.03914 172 4YZ -0.00900 0.02333 -0.00248 0.00083 -0.00756 173 22 O 1S 0.00186 0.01080 -0.00849 0.00173 -0.01452 174 2S -0.02441 0.05189 -0.01343 0.03075 0.13457 175 2PX -0.04322 -0.06611 0.01179 -0.02347 -0.00454 176 2PY 0.02800 0.08568 0.04249 -0.07259 0.11345 177 2PZ -0.01784 0.04833 -0.07976 -0.00525 -0.13835 178 3S -0.02137 -0.49428 0.13258 -0.07039 -0.26334 179 3PX 0.00348 0.04427 0.11389 -0.07305 -0.06758 180 3PY -0.01735 -0.33912 -0.01440 0.01392 -0.01173 181 3PZ -0.00915 -0.00444 -0.06744 -0.07327 -0.03815 182 4XX -0.00513 0.05355 -0.01307 0.00813 0.01012 183 4YY -0.01150 -0.05523 -0.01114 0.01386 0.02060 184 4ZZ -0.00653 0.04801 -0.01703 0.02074 0.02274 185 4XY 0.00423 0.02185 -0.00798 0.01259 -0.00407 186 4XZ 0.00977 0.01924 0.01773 -0.01576 0.03914 187 4YZ -0.00900 -0.02331 -0.00247 -0.00083 0.00757 188 23 H 1S 0.00000 0.05643 -0.00003 0.11214 0.14993 189 2S 0.00001 0.05054 -0.00002 0.09430 0.07491 71 72 73 74 75 V V V V V Eigenvalues -- 0.52316 0.54651 0.54787 0.54867 0.56890 1 1 C 1S -0.00607 0.00093 0.00968 -0.00166 -0.04594 2 2S -0.18013 -0.02047 0.09813 0.18968 -0.09133 3 2PX -0.01257 -0.01988 -0.01682 0.19936 -0.01975 4 2PY 0.18854 -0.05049 0.00091 -0.09630 -0.23855 5 2PZ 0.04503 -0.03835 -0.16421 0.26895 -0.07350 6 3S 0.37960 -0.05814 -0.15578 -0.27821 0.97557 7 3PX -0.09671 0.01642 0.00196 -0.05818 -0.66278 8 3PY -0.22965 0.14554 0.03846 0.19668 0.32699 9 3PZ -0.04093 -0.00564 0.14398 -0.27197 0.61395 10 4XX 0.01531 0.00511 -0.00695 0.00161 0.01363 11 4YY -0.04920 -0.01485 0.01374 0.04492 -0.06037 12 4ZZ 0.00327 0.00258 0.02883 -0.01520 -0.00266 13 4XY 0.00935 0.00424 0.03004 -0.01844 0.00515 14 4XZ 0.00373 0.00453 -0.04120 0.00976 0.03636 15 4YZ -0.00031 -0.00407 -0.03194 -0.00164 -0.00600 16 2 C 1S -0.00607 -0.00089 0.00970 -0.00167 0.04595 17 2S -0.18012 0.02068 0.09807 0.18969 0.09125 18 2PX -0.01260 0.01960 -0.01691 0.19936 0.01984 19 2PY -0.18852 -0.05058 -0.00078 0.09629 -0.23834 20 2PZ 0.04505 0.03741 -0.16436 0.26896 0.07349 21 3S 0.37957 0.05774 -0.15626 -0.27796 -0.97553 22 3PX -0.09667 -0.01629 0.00234 -0.05829 0.66276 23 3PY 0.22969 0.14556 -0.03869 -0.19658 0.32661 24 3PZ -0.04100 0.00648 0.14376 -0.27180 -0.61398 25 4XX 0.01531 -0.00514 -0.00693 0.00161 -0.01363 26 4YY -0.04920 0.01486 0.01371 0.04492 0.06039 27 4ZZ 0.00327 -0.00245 0.02883 -0.01520 0.00264 28 4XY -0.00936 0.00410 -0.03005 0.01845 0.00517 29 4XZ 0.00374 -0.00471 -0.04118 0.00976 -0.03635 30 4YZ 0.00032 -0.00394 0.03197 0.00162 -0.00604 31 3 C 1S 0.00900 0.00575 -0.00058 0.00297 -0.01427 32 2S -0.00225 -0.04238 -0.05158 -0.00438 0.08393 33 2PX -0.10651 0.08814 0.06937 0.10131 0.31266 34 2PY 0.03800 -0.07539 -0.15474 -0.08821 -0.03796 35 2PZ -0.12381 -0.08038 -0.04253 0.04522 -0.10982 36 3S -0.34150 0.12761 0.16863 0.27550 1.12964 37 3PX 0.14064 -0.16539 -0.18580 -0.04796 -0.09998 38 3PY -0.32858 0.13161 0.27549 0.41014 0.75576 39 3PZ 0.35703 -0.01499 0.02015 -0.03812 -0.21589 40 4XX 0.01346 -0.00392 -0.02919 0.00073 -0.00195 41 4YY 0.01940 0.00496 0.05564 -0.00811 0.01820 42 4ZZ -0.02597 -0.00248 -0.03654 0.01747 0.00643 43 4XY 0.00179 -0.00196 0.00003 -0.01283 0.00476 44 4XZ 0.01479 -0.00891 0.00261 -0.02606 -0.04068 45 4YZ -0.03559 0.01208 0.01254 0.01921 0.02385 46 4 C 1S 0.00315 -0.00388 0.00069 0.00094 -0.00265 47 2S -0.11639 0.04249 -0.06153 0.10018 0.11667 48 2PX -0.01450 0.10487 -0.06329 0.23233 0.04363 49 2PY 0.07452 0.07344 -0.19286 0.06887 -0.05776 50 2PZ 0.27262 -0.11163 0.09723 -0.27158 -0.16939 51 3S 0.15263 -0.28451 -0.17652 -0.21669 -0.56054 52 3PX -0.00034 0.04687 0.11630 -0.26156 -0.31117 53 3PY -0.04473 -0.15890 0.25132 -0.12127 -0.31061 54 3PZ -0.32945 0.08348 -0.05801 0.35154 0.42699 55 4XX 0.00287 0.01002 0.02629 -0.03058 -0.00336 56 4YY -0.00473 -0.00945 -0.04665 0.02892 0.00367 57 4ZZ -0.01541 -0.00900 -0.00708 0.01716 -0.00006 58 4XY -0.00623 0.00241 0.02237 -0.01539 -0.00002 59 4XZ 0.02145 0.00647 -0.00200 0.01428 0.01263 60 4YZ -0.00578 -0.00425 -0.03322 -0.01467 -0.00833 61 5 C 1S 0.00315 0.00388 0.00067 0.00095 0.00266 62 2S -0.11638 -0.04281 -0.06141 0.10013 -0.11673 63 2PX -0.01454 -0.10538 -0.06286 0.23227 -0.04363 64 2PY -0.07447 0.07429 0.19254 -0.06883 -0.05797 65 2PZ 0.27260 0.11221 0.09682 -0.27145 0.16957 66 3S 0.15259 0.28397 -0.17756 -0.21647 0.56085 67 3PX -0.00029 -0.04610 0.11650 -0.26169 0.31114 68 3PY 0.04468 -0.15998 -0.25086 0.12122 -0.31034 69 3PZ -0.32940 -0.08393 -0.05764 0.35152 -0.42713 70 4XX 0.00287 -0.00988 0.02632 -0.03059 0.00335 71 4YY -0.00473 0.00924 -0.04668 0.02893 -0.00364 72 4ZZ -0.01541 0.00896 -0.00713 0.01716 0.00006 73 4XY 0.00624 0.00230 -0.02238 0.01540 0.00000 74 4XZ 0.02145 -0.00650 -0.00197 0.01426 -0.01263 75 4YZ 0.00578 -0.00412 0.03324 0.01467 -0.00835 76 6 C 1S 0.00900 -0.00575 -0.00055 0.00295 0.01424 77 2S -0.00229 0.04212 -0.05175 -0.00429 -0.08397 78 2PX -0.10651 -0.08798 0.06962 0.10128 -0.31267 79 2PY -0.03800 -0.07478 0.15503 0.08813 -0.03802 80 2PZ -0.12380 0.08014 -0.04279 0.04534 0.10986 81 3S -0.34143 -0.12704 0.16871 0.27551 -1.12964 82 3PX 0.14058 0.16465 -0.18654 -0.04780 0.10025 83 3PY 0.32860 0.13073 -0.27583 -0.41015 0.75591 84 3PZ 0.35697 0.01504 0.02038 -0.03812 0.21558 85 4XX 0.01346 0.00379 -0.02920 0.00074 0.00198 86 4YY 0.01940 -0.00472 0.05566 -0.00811 -0.01824 87 4ZZ -0.02598 0.00231 -0.03654 0.01748 -0.00645 88 4XY -0.00179 -0.00196 -0.00002 0.01282 0.00479 89 4XZ 0.01480 0.00894 0.00259 -0.02606 0.04073 90 4YZ 0.03557 0.01205 -0.01260 -0.01920 0.02387 91 7 H 1S -0.01089 -0.01914 0.26200 -0.05830 -0.16829 92 2S -0.04799 -0.06592 -0.11972 0.01459 0.20189 93 8 H 1S -0.01089 0.02027 0.26198 -0.05829 0.16819 94 2S -0.04800 0.06540 -0.12002 0.01471 -0.20185 95 9 H 1S 0.04051 0.05801 0.26296 -0.01880 0.11255 96 2S -0.13431 0.00593 -0.08619 0.20406 0.24334 97 10 H 1S -0.00179 0.01487 0.15688 -0.13305 -0.08360 98 2S -0.01797 0.15945 0.00903 0.10852 -0.22175 99 11 H 1S -0.00180 -0.01409 0.15694 -0.13306 0.08353 100 2S -0.01798 -0.15950 0.00975 0.10836 0.22176 101 12 H 1S 0.04050 -0.05690 0.26316 -0.01885 -0.11283 102 2S -0.13429 -0.00643 -0.08621 0.20411 -0.24330 103 13 H 1S 0.06252 -0.00683 0.06228 0.05770 -0.06039 104 2S -0.05186 0.04574 -0.01804 -0.02797 -0.01686 105 14 H 1S 0.06252 0.00699 0.06225 0.05773 0.06036 106 2S -0.05187 -0.04581 -0.01784 -0.02801 0.01687 107 15 C 1S -0.00947 0.04599 -0.00679 -0.02128 -0.01973 108 2S 0.01715 -0.04511 -0.16587 0.00770 0.08448 109 2PX -0.33527 -0.14606 0.29044 -0.00240 -0.43696 110 2PY 0.06271 0.18030 0.13216 0.18585 0.07058 111 2PZ -0.13060 -0.03247 0.02863 0.07919 0.05742 112 3S -0.14357 -1.08422 0.00952 -0.13998 0.12521 113 3PX 0.40235 0.68212 -0.54269 -0.13950 0.89873 114 3PY -0.19287 0.72388 -0.38353 -0.35370 -0.13450 115 3PZ 0.17601 -0.27173 0.15273 -0.03195 -0.07785 116 4XX -0.02496 -0.00940 -0.00439 0.00148 -0.01655 117 4YY 0.00107 0.02162 -0.03095 -0.00916 0.00735 118 4ZZ 0.00250 -0.00992 0.01539 -0.00812 -0.02196 119 4XY 0.02336 0.01317 -0.04777 -0.00767 -0.00654 120 4XZ 0.01119 -0.01144 0.01536 0.02009 0.02833 121 4YZ -0.02612 -0.01531 0.00193 0.00882 -0.00055 122 16 C 1S -0.00947 -0.04600 -0.00658 -0.02132 0.01973 123 2S 0.01711 0.04447 -0.16605 0.00773 -0.08464 124 2PX -0.33524 0.14725 0.28996 -0.00229 0.43695 125 2PY -0.06271 0.17988 -0.13296 -0.18567 0.07064 126 2PZ -0.13057 0.03257 0.02845 0.07923 -0.05754 127 3S -0.14360 1.08428 0.00488 -0.13895 -0.12488 128 3PX 0.40245 -0.68425 -0.54010 -0.14010 -0.89880 129 3PY 0.19279 0.72525 0.38050 0.35438 -0.13467 130 3PZ 0.17597 0.27214 0.15165 -0.03171 0.07796 131 4XX -0.02496 0.00938 -0.00443 0.00148 0.01657 132 4YY 0.00107 -0.02174 -0.03084 -0.00918 -0.00736 133 4ZZ 0.00249 0.01000 0.01535 -0.00811 0.02193 134 4XY -0.02336 0.01336 0.04771 0.00769 -0.00655 135 4XZ 0.01120 0.01148 0.01529 0.02010 -0.02832 136 4YZ 0.02612 -0.01530 -0.00185 -0.00883 -0.00058 137 17 C 1S -0.01517 0.00000 -0.00372 -0.02236 0.00000 138 2S 0.14632 0.00019 0.13482 0.25074 -0.00002 139 2PX 0.06816 0.00027 0.17710 0.28053 0.00002 140 2PY -0.00006 -0.85374 0.00178 -0.00041 0.25679 141 2PZ -0.45832 -0.00025 -0.22775 -0.30688 -0.00002 142 3S -0.30194 -0.00034 -0.23427 -0.34778 0.00000 143 3PX -0.11576 -0.00105 -0.63722 -0.65832 -0.00011 144 3PY 0.00011 1.46738 -0.00305 0.00075 -0.53656 145 3PZ 0.94743 0.00089 0.73266 0.94205 0.00007 146 4XX 0.02769 0.00001 0.00807 0.01264 0.00000 147 4YY -0.03413 -0.00005 -0.02567 -0.01947 0.00000 148 4ZZ -0.03184 0.00003 0.00544 -0.02085 0.00000 149 4XY 0.00000 0.04318 -0.00010 0.00002 -0.03029 150 4XZ -0.00050 -0.00006 -0.03064 -0.01632 0.00000 151 4YZ 0.00000 -0.05045 0.00011 -0.00002 0.02428 152 18 H 1S 0.09107 -0.08744 0.00236 -0.12373 0.04070 153 2S 0.08664 0.39193 0.31267 0.18439 0.03441 154 19 H 1S -0.16538 -0.00015 -0.13160 -0.22923 -0.00001 155 2S -0.22742 -0.00024 -0.20236 -0.31208 0.00001 156 20 H 1S 0.09105 0.08758 0.00195 -0.12367 -0.04081 157 2S 0.08668 -0.39088 0.31436 0.18404 -0.03448 158 21 O 1S -0.00213 -0.00737 0.00122 0.00433 0.00341 159 2S -0.14003 0.09627 -0.01381 -0.15639 -0.07772 160 2PX -0.10177 -0.02698 0.07669 -0.02837 -0.10069 161 2PY 0.15677 -0.21114 0.04081 0.11631 0.14924 162 2PZ -0.08781 0.05675 -0.03809 -0.04625 0.04629 163 3S 0.61746 -0.27810 0.08368 0.56816 0.54559 164 3PX -0.00941 0.21864 -0.05055 0.01038 -0.04128 165 3PY -0.19752 0.01620 -0.02289 -0.15429 -0.09889 166 3PZ -0.12207 -0.25844 0.06442 0.01212 -0.02139 167 4XX -0.04012 0.02052 -0.01304 -0.03962 0.00345 168 4YY 0.00208 -0.00011 0.02095 -0.00652 -0.01380 169 4ZZ -0.04405 0.01483 -0.01061 -0.04206 0.00360 170 4XY -0.00354 -0.05391 0.01846 0.01244 0.00359 171 4XZ -0.03601 0.01620 0.01278 -0.02841 -0.05645 172 4YZ -0.00378 0.05922 -0.02277 -0.01765 0.00434 173 22 O 1S -0.00213 0.00738 0.00119 0.00433 -0.00341 174 2S -0.14003 -0.09620 -0.01336 -0.15647 0.07769 175 2PX -0.10176 0.02733 0.07662 -0.02834 0.10071 176 2PY -0.15679 -0.21125 -0.03989 -0.11651 0.14930 177 2PZ -0.08781 -0.05680 -0.03786 -0.04629 -0.04633 178 3S 0.61751 0.27798 0.08233 0.56840 -0.54564 179 3PX -0.00940 -0.21884 -0.04964 0.01017 0.04122 180 3PY 0.19751 0.01620 0.02280 0.15430 -0.09889 181 3PZ -0.12211 0.25869 0.06334 0.01233 0.02146 182 4XX -0.04012 -0.02054 -0.01295 -0.03964 -0.00348 183 4YY 0.00208 0.00022 0.02097 -0.00651 0.01380 184 4ZZ -0.04406 -0.01486 -0.01055 -0.04208 -0.00360 185 4XY 0.00353 -0.05398 -0.01823 -0.01250 0.00359 186 4XZ -0.03600 -0.01612 0.01286 -0.02842 0.05647 187 4YZ 0.00377 0.05930 0.02252 0.01770 0.00434 188 23 H 1S 0.06046 -0.00018 -0.09404 -0.06859 -0.00001 189 2S 0.03875 -0.00036 -0.19646 -0.13566 -0.00005 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60745 0.61336 0.61822 0.63632 1 1 C 1S 0.02300 -0.01984 -0.00851 0.02373 0.02650 2 2S -0.06299 0.14447 -0.12634 0.22297 -0.02182 3 2PX 0.22306 0.05267 -0.48236 0.08577 -0.26955 4 2PY -0.28146 0.11540 -0.06869 -0.17280 0.07862 5 2PZ -0.12528 0.25473 -0.26133 -0.06426 -0.15252 6 3S -0.04737 -0.00831 0.11494 -0.67912 -0.29958 7 3PX -0.19898 -0.31585 0.61777 0.09427 0.61326 8 3PY 0.30224 0.24895 0.23416 0.19729 0.08376 9 3PZ 0.02609 0.02185 0.09247 -0.11246 -0.09999 10 4XX -0.01057 -0.00315 0.01416 0.02516 0.02656 11 4YY 0.02676 0.01814 -0.00208 0.04655 0.01845 12 4ZZ 0.00416 -0.00135 -0.06271 -0.00918 -0.02957 13 4XY -0.01573 0.00193 0.02491 0.01469 -0.01089 14 4XZ -0.01702 0.01537 0.04332 -0.03474 -0.01491 15 4YZ 0.02141 -0.00098 0.02860 -0.02743 -0.00041 16 2 C 1S 0.02296 0.01987 -0.00851 0.02369 -0.02650 17 2S -0.06296 -0.14425 -0.12627 0.22320 0.02179 18 2PX 0.22302 -0.05265 -0.48246 0.08587 0.26942 19 2PY 0.28154 0.11574 0.06865 0.17261 0.07870 20 2PZ -0.12531 -0.25502 -0.26130 -0.06387 0.15241 21 3S -0.04665 0.00741 0.11483 -0.67899 0.29960 22 3PX -0.19957 0.31615 0.61784 0.09367 -0.61306 23 3PY -0.30255 0.24844 -0.23440 -0.19772 0.08367 24 3PZ 0.02666 -0.02197 0.09252 -0.11236 0.09997 25 4XX -0.01056 0.00318 0.01417 0.02515 -0.02656 26 4YY 0.02671 -0.01807 -0.00208 0.04659 -0.01844 27 4ZZ 0.00416 0.00132 -0.06271 -0.00919 0.02955 28 4XY 0.01573 0.00190 -0.02490 -0.01469 -0.01089 29 4XZ -0.01699 -0.01541 0.04333 -0.03470 0.01492 30 4YZ -0.02140 -0.00096 -0.02862 0.02742 -0.00042 31 3 C 1S -0.04632 -0.03207 -0.00298 -0.02859 -0.00126 32 2S 0.00216 -0.03530 -0.14763 0.06680 0.05541 33 2PX -0.02288 -0.01909 -0.15831 -0.19095 0.12203 34 2PY 0.11231 0.11469 -0.06949 -0.08354 -0.01315 35 2PZ 0.00263 -0.12877 -0.05831 -0.22800 0.47152 36 3S -0.11904 -0.08085 0.47121 0.23635 -0.47024 37 3PX 0.30234 0.45328 0.09812 0.42853 -0.18798 38 3PY -0.07609 -0.24705 0.41836 0.77751 -0.26967 39 3PZ -0.12581 -0.32245 0.05064 0.09706 -0.60597 40 4XX 0.02316 0.01960 -0.01651 -0.03106 0.01820 41 4YY -0.03216 -0.03852 -0.02958 0.03260 -0.01888 42 4ZZ -0.04535 -0.03160 0.02862 -0.01862 0.00443 43 4XY -0.03579 -0.02181 -0.02097 -0.01415 0.02063 44 4XZ 0.06396 0.05134 -0.02247 0.00520 0.01100 45 4YZ -0.01036 -0.03621 -0.02630 -0.01173 0.01808 46 4 C 1S 0.01476 0.00272 -0.00445 0.00858 0.02529 47 2S -0.12545 -0.14548 0.01719 0.02011 -0.23409 48 2PX -0.00917 -0.09562 0.16361 0.06163 -0.07821 49 2PY 0.24650 -0.04682 0.05466 0.33685 -0.31948 50 2PZ 0.33537 0.38625 -0.05350 -0.02750 -0.01517 51 3S 0.33018 0.51277 -0.01893 0.10213 1.00041 52 3PX -0.05106 0.20247 -0.29576 -0.19856 0.18663 53 3PY -0.35155 -0.01321 -0.17838 -0.64563 0.75637 54 3PZ -0.39498 -1.03862 0.28655 0.19859 -0.11170 55 4XX -0.00545 0.01703 -0.02314 -0.03490 -0.03159 56 4YY 0.01433 -0.00220 0.02672 0.06352 0.03134 57 4ZZ -0.00035 -0.02034 -0.00270 -0.00941 0.00901 58 4XY -0.01810 -0.00334 -0.01065 0.00903 -0.00516 59 4XZ 0.00125 0.00805 0.00999 -0.01344 -0.02599 60 4YZ 0.00829 -0.00061 0.00252 -0.04211 0.01763 61 5 C 1S 0.01476 -0.00270 -0.00444 0.00859 -0.02529 62 2S -0.12547 0.14548 0.01704 0.01986 0.23407 63 2PX -0.00923 0.09575 0.16356 0.06152 0.07830 64 2PY -0.24635 -0.04752 -0.05453 -0.33674 -0.31953 65 2PZ 0.33545 -0.38615 -0.05336 -0.02687 0.01529 66 3S 0.33012 -0.51248 -0.01839 0.10295 -1.00040 67 3PX -0.05117 -0.20289 -0.29572 -0.19828 -0.18683 68 3PY 0.35169 -0.01186 0.17817 0.64568 0.75649 69 3PZ -0.39506 1.03878 0.28613 0.19689 0.11157 70 4XX -0.00545 -0.01709 -0.02315 -0.03488 0.03158 71 4YY 0.01433 0.00231 0.02673 0.06353 -0.03133 72 4ZZ -0.00035 0.02032 -0.00270 -0.00945 -0.00901 73 4XY 0.01811 -0.00334 0.01065 -0.00902 -0.00515 74 4XZ 0.00125 -0.00808 0.00997 -0.01343 0.02601 75 4YZ -0.00829 -0.00056 -0.00253 0.04209 0.01763 76 6 C 1S -0.04635 0.03201 -0.00300 -0.02865 0.00125 77 2S 0.00219 0.03539 -0.14761 0.06678 -0.05546 78 2PX -0.02264 0.01871 -0.15826 -0.19100 -0.12213 79 2PY -0.11236 0.11480 0.06943 0.08330 -0.01323 80 2PZ 0.00262 0.12841 -0.05821 -0.22821 -0.47156 81 3S -0.11817 0.08117 0.47110 0.23631 0.47043 82 3PX 0.30246 -0.45248 0.09821 0.42923 0.18804 83 3PY 0.07561 -0.24814 -0.41819 -0.77719 -0.26976 84 3PZ -0.12621 0.32255 0.05036 0.09659 0.60605 85 4XX 0.02317 -0.01964 -0.01650 -0.03103 -0.01820 86 4YY -0.03218 0.03854 -0.02960 0.03255 0.01886 87 4ZZ -0.04536 0.03158 0.02861 -0.01867 -0.00444 88 4XY 0.03580 -0.02177 0.02097 0.01419 0.02065 89 4XZ 0.06396 -0.05132 -0.02245 0.00527 -0.01099 90 4YZ 0.01035 -0.03617 0.02631 0.01177 0.01809 91 7 H 1S 0.01133 -0.04057 -0.20327 0.23026 0.06939 92 2S -0.00004 0.13956 -0.08626 -0.12286 -0.16898 93 8 H 1S 0.01121 0.04082 -0.20328 0.23019 -0.06947 94 2S 0.00019 -0.13975 -0.08625 -0.12261 0.16893 95 9 H 1S -0.23782 -0.16241 -0.10854 0.05980 -0.02505 96 2S 0.00858 -0.03227 0.24786 0.31270 -0.05894 97 10 H 1S -0.01253 0.06810 -0.15692 -0.00617 0.03310 98 2S -0.01748 0.01852 -0.09272 -0.12529 0.13488 99 11 H 1S -0.01259 -0.06816 -0.15689 -0.00605 -0.03318 100 2S -0.01768 -0.01871 -0.09271 -0.12522 -0.13494 101 12 H 1S -0.23785 0.16236 -0.10863 0.05957 0.02498 102 2S 0.00877 0.03279 0.24784 0.31268 0.05907 103 13 H 1S 0.02453 -0.02255 -0.06169 -0.03829 -0.04345 104 2S 0.03052 -0.10395 -0.06988 -0.06532 -0.16980 105 14 H 1S 0.02448 0.02246 -0.06170 -0.03831 0.04345 106 2S 0.03048 0.10387 -0.07002 -0.06550 0.16983 107 15 C 1S -0.00534 0.01846 -0.01199 0.00896 0.01500 108 2S -0.34792 0.22848 -0.13627 0.21677 -0.14392 109 2PX 0.10751 -0.17622 0.12783 -0.03990 -0.01441 110 2PY -0.06059 0.33695 0.16169 0.06916 0.23775 111 2PZ -0.12506 0.23666 0.04713 0.12693 0.11714 112 3S 0.64528 -0.66091 -0.03081 -0.46113 0.68265 113 3PX -0.26559 0.53528 -0.14779 0.14123 0.17604 114 3PY 0.16189 -0.33533 -0.39290 -0.20951 -0.76956 115 3PZ 0.19574 -0.51824 0.00423 -0.06498 0.15664 116 4XX 0.01625 -0.02776 -0.02563 -0.00532 -0.05022 117 4YY -0.03598 0.06433 -0.03865 0.01180 0.04352 118 4ZZ -0.01959 -0.00799 0.02288 0.02913 -0.00401 119 4XY -0.01725 0.00330 -0.01258 0.01360 -0.00559 120 4XZ 0.01730 0.00244 0.01811 -0.01522 -0.00561 121 4YZ 0.04664 -0.00513 0.00046 -0.05782 -0.00840 122 16 C 1S -0.00534 -0.01846 -0.01197 0.00900 -0.01501 123 2S -0.34778 -0.22836 -0.13623 0.21706 0.14377 124 2PX 0.10719 0.17630 0.12768 -0.04018 0.01452 125 2PY 0.06032 0.33674 -0.16201 -0.06965 0.23760 126 2PZ -0.12490 -0.23651 0.04724 0.12721 -0.11715 127 3S 0.64538 0.66053 -0.03087 -0.46236 -0.68260 128 3PX -0.26498 -0.53528 -0.14735 0.14221 -0.17626 129 3PY -0.16138 -0.33482 0.39340 0.20973 -0.76930 130 3PZ 0.19562 0.51824 0.00413 -0.06571 -0.15650 131 4XX 0.01623 0.02775 -0.02566 -0.00535 0.05021 132 4YY -0.03594 -0.06435 -0.03859 0.01191 -0.04355 133 4ZZ -0.01960 0.00803 0.02287 0.02910 0.00402 134 4XY 0.01726 0.00329 0.01258 -0.01361 -0.00558 135 4XZ 0.01732 -0.00244 0.01811 -0.01521 0.00562 136 4YZ -0.04663 -0.00505 -0.00044 0.05783 -0.00839 137 17 C 1S 0.00669 0.00000 -0.00312 -0.00172 0.00000 138 2S -0.03521 0.00000 0.00716 0.03271 -0.00002 139 2PX 0.08796 0.00004 0.02116 0.02728 0.00001 140 2PY -0.00011 -0.04615 0.00001 0.00009 -0.00718 141 2PZ -0.04559 0.00008 -0.08452 0.12318 -0.00004 142 3S -0.01876 0.00001 0.07425 -0.07540 0.00007 143 3PX -0.46620 -0.00007 -0.14469 0.05388 -0.00007 144 3PY 0.00027 0.09981 -0.00001 -0.00022 0.07584 145 3PZ 0.29358 -0.00030 0.34156 -0.52028 0.00017 146 4XX 0.00063 0.00000 0.01685 -0.00843 0.00000 147 4YY -0.00668 -0.00001 -0.01211 -0.01985 -0.00001 148 4ZZ 0.00256 0.00001 -0.01032 0.02789 -0.00001 149 4XY 0.00001 -0.02052 0.00000 0.00001 -0.01141 150 4XZ -0.03121 0.00002 -0.01174 0.03021 -0.00001 151 4YZ -0.00001 0.00655 0.00000 0.00000 -0.00526 152 18 H 1S -0.17103 -0.09502 -0.00244 0.28357 -0.20255 153 2S 0.04888 0.04659 0.18009 -0.01054 -0.24477 154 19 H 1S -0.08741 0.00009 -0.10540 0.19911 -0.00006 155 2S -0.05874 0.00012 -0.14877 0.19910 -0.00008 156 20 H 1S -0.17107 0.09536 -0.00260 0.28342 0.20249 157 2S 0.04880 -0.04657 0.18003 -0.01039 0.24492 158 21 O 1S 0.00312 -0.00518 -0.00036 -0.00267 -0.00253 159 2S -0.02579 0.02874 -0.01998 0.06328 0.05439 160 2PX 0.05926 -0.07563 -0.00527 0.03000 -0.01945 161 2PY -0.10312 0.09283 0.03119 0.13868 0.02636 162 2PZ -0.03149 0.05437 -0.04677 0.04795 -0.04088 163 3S -0.12425 0.39282 0.09158 -0.00235 -0.03953 164 3PX -0.10636 0.16425 0.02298 0.05341 0.02384 165 3PY 0.01752 -0.07620 0.03010 -0.02709 0.03781 166 3PZ 0.10303 -0.11050 -0.00076 -0.02974 -0.03691 167 4XX -0.03163 0.05000 0.00149 0.03263 0.03823 168 4YY -0.00101 -0.00500 -0.00502 0.02294 0.00361 169 4ZZ -0.00326 0.00953 -0.00515 0.01443 0.00613 170 4XY 0.01987 -0.01739 -0.00224 -0.02096 0.00112 171 4XZ 0.03224 -0.05518 0.00746 -0.01453 -0.01014 172 4YZ -0.00812 0.01180 -0.00721 0.00977 -0.00318 173 22 O 1S 0.00312 0.00518 -0.00037 -0.00268 0.00253 174 2S -0.02584 -0.02869 -0.01994 0.06335 -0.05443 175 2PX 0.05915 0.07570 -0.00532 0.02990 0.01945 176 2PY 0.10296 0.09264 -0.03125 -0.13877 0.02636 177 2PZ -0.03146 -0.05433 -0.04676 0.04804 0.04084 178 3S -0.12376 -0.39286 0.09175 -0.00183 0.03957 179 3PX -0.10637 -0.16423 0.02307 0.05369 -0.02385 180 3PY -0.01743 -0.07620 -0.03008 0.02721 0.03777 181 3PZ 0.10301 0.11051 -0.00085 -0.02996 0.03693 182 4XX -0.03161 -0.04997 0.00152 0.03271 -0.03824 183 4YY -0.00102 0.00503 -0.00502 0.02293 -0.00362 184 4ZZ -0.00326 -0.00952 -0.00514 0.01445 -0.00614 185 4XY -0.01986 -0.01736 0.00225 0.02098 0.00113 186 4XZ 0.03218 0.05518 0.00743 -0.01461 0.01015 187 4YZ 0.00812 0.01179 0.00720 -0.00980 -0.00318 188 23 H 1S -0.08738 -0.00001 0.00096 0.02267 -0.00001 189 2S -0.20523 -0.00007 -0.09475 0.00137 -0.00005 81 82 83 84 85 V V V V V Eigenvalues -- 0.66310 0.67864 0.71284 0.72295 0.74095 1 1 C 1S 0.04388 -0.04066 0.02180 -0.00064 0.02250 2 2S -0.18407 -0.01604 0.19119 0.03961 -0.11335 3 2PX 0.42796 0.01939 -0.02960 0.14867 -0.36923 4 2PY 0.24113 -0.19972 -0.19007 -0.00922 0.10196 5 2PZ 0.16978 -0.06709 -0.12736 0.11291 -0.23462 6 3S 0.68046 -0.05565 0.49763 0.33125 0.36104 7 3PX -0.68502 -0.02033 -0.17958 -0.43570 0.95731 8 3PY -0.61386 -0.00950 0.28712 0.08034 -0.15879 9 3PZ -0.27641 0.18099 0.44527 -0.17949 0.40935 10 4XX -0.01811 -0.00021 0.01717 -0.00203 -0.00082 11 4YY 0.05570 -0.03384 0.03661 0.00924 0.01787 12 4ZZ 0.00473 -0.01635 0.01256 0.00319 -0.01677 13 4XY -0.00622 -0.00961 -0.05105 -0.03840 -0.00901 14 4XZ -0.04064 0.04480 -0.05957 -0.00287 -0.01296 15 4YZ 0.01271 0.00701 0.03754 0.01361 0.00664 16 2 C 1S -0.04388 0.04067 0.02181 -0.00064 -0.02248 17 2S 0.18410 0.01607 0.19119 0.03960 0.11323 18 2PX -0.42797 -0.01939 -0.02957 0.14846 0.36928 19 2PY 0.24117 -0.19970 0.19012 0.00926 0.10213 20 2PZ -0.16984 0.06712 -0.12742 0.11275 0.23446 21 3S -0.68051 0.05553 0.49748 0.33115 -0.36035 22 3PX 0.68507 0.02034 -0.17948 -0.43514 -0.95752 23 3PY -0.61394 -0.00953 -0.28709 -0.08034 -0.15920 24 3PZ 0.27653 -0.18102 0.44519 -0.17935 -0.40912 25 4XX 0.01811 0.00021 0.01719 -0.00202 0.00082 26 4YY -0.05568 0.03385 0.03658 0.00923 -0.01785 27 4ZZ -0.00474 0.01635 0.01256 0.00319 0.01676 28 4XY -0.00623 -0.00961 0.05105 0.03841 -0.00900 29 4XZ 0.04064 -0.04480 -0.05959 -0.00288 0.01293 30 4YZ 0.01271 0.00701 -0.03755 -0.01361 0.00661 31 3 C 1S 0.01596 0.00039 -0.01540 0.00176 -0.01016 32 2S -0.13209 0.19970 0.31509 -0.15329 -0.06539 33 2PX -0.20694 0.02793 0.22090 -0.27914 -0.33066 34 2PY -0.09183 0.21998 0.38860 0.10224 0.03093 35 2PZ 0.16102 -0.02600 -0.03742 -0.57873 -0.07876 36 3S 0.52262 -0.56523 -0.75182 0.51762 -0.17555 37 3PX -0.05443 -0.06059 -0.79468 0.18612 0.62088 38 3PY 0.31405 -0.59564 -0.95184 -0.28831 -0.04426 39 3PZ -0.20168 0.12225 0.14085 1.37175 0.13421 40 4XX -0.03425 0.01573 0.00042 0.00461 0.00739 41 4YY 0.02155 0.01496 -0.02478 -0.04486 0.00826 42 4ZZ 0.01796 -0.02116 0.01896 0.02191 -0.03449 43 4XY 0.01044 0.01117 0.00612 -0.01329 -0.01581 44 4XZ -0.03370 -0.00782 0.01104 -0.00162 0.00902 45 4YZ -0.02062 -0.02494 0.01128 0.01105 -0.00452 46 4 C 1S 0.01274 0.02764 -0.00405 -0.02146 0.00406 47 2S -0.06128 -0.31580 0.10738 0.11678 -0.02069 48 2PX 0.07089 0.01415 -0.09431 0.04702 0.06435 49 2PY -0.29694 -0.45369 -0.08263 -0.29176 0.06664 50 2PZ -0.12000 0.24320 0.14119 -0.10987 0.12053 51 3S 0.24888 1.09506 -0.30036 -0.91144 -0.10642 52 3PX -0.11562 0.11554 0.30566 -0.18914 -0.20517 53 3PY 0.62612 1.47145 0.38860 0.66716 -0.24666 54 3PZ 0.33572 -0.97879 -0.40941 0.37645 -0.37359 55 4XX -0.01800 -0.00983 0.02290 0.03437 0.00570 56 4YY 0.02988 0.03743 -0.01016 -0.01434 -0.00688 57 4ZZ -0.00502 -0.02597 -0.00643 -0.04539 0.00188 58 4XY 0.00145 0.00092 0.01800 0.02753 -0.00016 59 4XZ -0.00003 0.01833 -0.01214 0.00579 0.00858 60 4YZ 0.00860 0.00200 0.06656 0.00366 -0.00243 61 5 C 1S -0.01274 -0.02764 -0.00405 -0.02147 -0.00408 62 2S 0.06128 0.31582 0.10736 0.11677 0.02068 63 2PX -0.07091 -0.01417 -0.09441 0.04703 -0.06435 64 2PY -0.29693 -0.45375 0.08267 0.29169 0.06685 65 2PZ 0.12001 -0.24317 0.14122 -0.10981 -0.12080 66 3S -0.24887 -1.09505 -0.30026 -0.91141 0.10574 67 3PX 0.11571 -0.11550 0.30597 -0.18916 0.20511 68 3PY 0.62611 1.47168 -0.38884 -0.66704 -0.24701 69 3PZ -0.33572 0.97860 -0.40949 0.37620 0.37449 70 4XX 0.01800 0.00983 0.02291 0.03437 -0.00569 71 4YY -0.02988 -0.03743 -0.01017 -0.01434 0.00687 72 4ZZ 0.00502 0.02596 -0.00642 -0.04539 -0.00193 73 4XY 0.00144 0.00091 -0.01800 -0.02754 -0.00018 74 4XZ 0.00004 -0.01834 -0.01216 0.00580 -0.00856 75 4YZ 0.00862 0.00202 -0.06657 -0.00367 -0.00237 76 6 C 1S -0.01596 -0.00039 -0.01539 0.00176 0.01016 77 2S 0.13205 -0.19970 0.31511 -0.15333 0.06511 78 2PX 0.20702 -0.02790 0.22079 -0.27932 0.33097 79 2PY -0.09183 0.21999 -0.38860 -0.10235 0.03107 80 2PZ -0.16098 0.02596 -0.03732 -0.57874 0.07826 81 3S -0.52247 0.56530 -0.75212 0.51738 0.17608 82 3PX 0.05431 0.06055 -0.79463 0.18629 -0.62154 83 3PY 0.31394 -0.59574 0.95201 0.28868 -0.04444 84 3PZ 0.20153 -0.12220 0.14069 1.37175 -0.13292 85 4XX 0.03425 -0.01573 0.00042 0.00462 -0.00740 86 4YY -0.02155 -0.01496 -0.02479 -0.04487 -0.00829 87 4ZZ -0.01796 0.02116 0.01896 0.02189 0.03449 88 4XY 0.01044 0.01117 -0.00614 0.01329 -0.01577 89 4XZ 0.03369 0.00782 0.01104 -0.00162 -0.00899 90 4YZ -0.02062 -0.02494 -0.01127 -0.01104 -0.00453 91 7 H 1S 0.15108 -0.17445 0.03565 -0.04063 0.03729 92 2S 0.04248 0.24959 0.17663 0.10227 -0.11767 93 8 H 1S -0.15106 0.17446 0.03563 -0.04062 -0.03716 94 2S -0.04251 -0.24960 0.17656 0.10218 0.11764 95 9 H 1S 0.14272 0.13521 -0.05761 -0.09197 0.02549 96 2S -0.00284 -0.13454 -0.31149 -0.05835 -0.02084 97 10 H 1S 0.02425 0.14079 0.07594 0.01293 0.05501 98 2S 0.07944 0.35723 0.19634 -0.08531 -0.07317 99 11 H 1S -0.02424 -0.14079 0.07600 0.01299 -0.05510 100 2S -0.07944 -0.35722 0.19648 -0.08526 0.07302 101 12 H 1S -0.14270 -0.13520 -0.05760 -0.09198 -0.02560 102 2S 0.00287 0.13457 -0.31151 -0.05839 0.02093 103 13 H 1S -0.02140 -0.19717 -0.07246 -0.18928 0.00213 104 2S -0.05693 -0.36655 0.28873 0.09152 -0.09163 105 14 H 1S 0.02139 0.19718 -0.07243 -0.18923 -0.00227 106 2S 0.05688 0.36651 0.28868 0.09142 0.09135 107 15 C 1S -0.00159 -0.01346 -0.00635 -0.01662 0.00627 108 2S 0.09430 0.02716 0.16166 -0.11902 0.33760 109 2PX -0.29354 0.08901 0.01229 0.09401 -0.31941 110 2PY -0.09443 -0.20693 0.16817 -0.02561 -0.38119 111 2PZ -0.10989 -0.05380 0.22050 0.06957 0.00962 112 3S -0.51542 -0.34681 -0.49896 0.50447 -1.87027 113 3PX 0.68355 -0.25180 0.15935 -0.02804 1.00567 114 3PY 0.32279 0.69180 -0.37807 0.19762 1.04135 115 3PZ 0.05506 -0.03168 -0.45953 0.00672 -0.60761 116 4XX 0.01615 0.03512 -0.03093 -0.02276 0.01324 117 4YY -0.01972 -0.03974 -0.00459 -0.01105 -0.05512 118 4ZZ -0.00311 -0.00451 0.03592 0.00308 0.02735 119 4XY 0.00431 0.00343 0.03108 -0.02834 0.01762 120 4XZ 0.00650 -0.00721 0.00864 0.00055 0.00377 121 4YZ -0.00049 0.00723 0.00741 0.00894 -0.00472 122 16 C 1S 0.00159 0.01346 -0.00635 -0.01662 -0.00627 123 2S -0.09424 -0.02711 0.16162 -0.11899 -0.33768 124 2PX 0.29348 -0.08902 0.01225 0.09390 0.31918 125 2PY -0.09443 -0.20690 -0.16820 0.02567 -0.38115 126 2PZ 0.10988 0.05385 0.22043 0.06948 -0.00966 127 3S 0.51520 0.34679 -0.49868 0.50437 1.87030 128 3PX -0.68351 0.25186 0.15938 -0.02780 -1.00538 129 3PY 0.32287 0.69176 0.37841 -0.19753 1.04138 130 3PZ -0.05513 0.03154 -0.45935 0.00692 0.60745 131 4XX -0.01614 -0.03512 -0.03093 -0.02276 -0.01323 132 4YY 0.01972 0.03975 -0.00457 -0.01105 0.05512 133 4ZZ 0.00312 0.00452 0.03592 0.00309 -0.02737 134 4XY 0.00430 0.00343 -0.03108 0.02833 0.01760 135 4XZ -0.00650 0.00721 0.00865 0.00055 -0.00373 136 4YZ -0.00048 0.00722 -0.00740 -0.00894 -0.00478 137 17 C 1S 0.00000 0.00000 0.00783 -0.00063 0.00001 138 2S 0.00001 0.00003 0.02801 0.03199 0.00007 139 2PX 0.00001 0.00000 -0.14182 -0.04279 0.00004 140 2PY -0.00687 -0.11704 -0.00003 0.00000 0.00311 141 2PZ 0.00002 0.00002 -0.19909 -0.00988 0.00003 142 3S -0.00004 -0.00006 -0.07509 -0.03188 -0.00017 143 3PX -0.00002 0.00001 0.55935 0.11966 -0.00002 144 3PY 0.02797 0.23136 0.00002 -0.00001 0.09596 145 3PZ -0.00009 -0.00006 0.30154 0.09419 -0.00017 146 4XX 0.00000 0.00000 0.01678 0.00896 0.00001 147 4YY 0.00000 0.00000 -0.00978 0.02204 0.00002 148 4ZZ 0.00000 0.00000 -0.00297 -0.01696 0.00000 149 4XY -0.01309 0.01827 0.00000 0.00000 -0.02573 150 4XZ 0.00001 0.00000 0.03377 -0.01113 0.00001 151 4YZ 0.00173 -0.01540 0.00000 0.00000 0.01045 152 18 H 1S 0.02604 0.17402 -0.04819 -0.06170 -0.07854 153 2S 0.06705 0.13574 -0.01392 -0.06299 0.39562 154 19 H 1S 0.00004 0.00001 0.08946 -0.09400 0.00006 155 2S 0.00004 0.00003 -0.25173 0.00812 0.00014 156 20 H 1S -0.02597 -0.17401 -0.04822 -0.06177 0.07841 157 2S -0.06707 -0.13579 -0.01410 -0.06308 -0.39552 158 21 O 1S -0.00051 0.00501 -0.00676 0.00640 -0.00806 159 2S -0.03359 -0.00153 0.02275 0.00862 -0.04021 160 2PX -0.05324 0.09545 -0.18953 0.02526 -0.09270 161 2PY 0.02605 -0.10259 0.10303 -0.06959 0.07011 162 2PZ -0.00899 0.10323 -0.08255 0.01065 -0.05265 163 3S 0.25051 -0.25291 0.28663 -0.18770 0.61531 164 3PX 0.04278 -0.08563 0.22147 -0.10725 0.24808 165 3PY -0.05047 0.05908 -0.07821 0.06085 -0.16550 166 3PZ -0.06205 -0.02942 -0.03332 0.01417 -0.09701 167 4XX -0.00802 -0.02370 0.04353 0.00609 -0.00327 168 4YY -0.00429 0.01189 0.00047 -0.00068 0.00728 169 4ZZ -0.00240 -0.00407 -0.00699 0.00568 -0.02207 170 4XY -0.00576 -0.00622 -0.00992 0.00274 -0.02695 171 4XZ -0.01986 0.01616 -0.02285 0.00366 -0.03066 172 4YZ 0.02323 0.00582 0.00950 -0.01709 0.04016 173 22 O 1S 0.00051 -0.00501 -0.00676 0.00639 0.00806 174 2S 0.03362 0.00156 0.02275 0.00862 0.04026 175 2PX 0.05323 -0.09546 -0.18954 0.02523 0.09261 176 2PY 0.02601 -0.10262 -0.10304 0.06958 0.07014 177 2PZ 0.00900 -0.10320 -0.08258 0.01060 0.05269 178 3S -0.25048 0.25291 0.28662 -0.18763 -0.61528 179 3PX -0.04274 0.08564 0.22149 -0.10721 -0.24799 180 3PY -0.05042 0.05911 0.07817 -0.06085 -0.16545 181 3PZ 0.06205 0.02940 -0.03333 0.01415 0.09698 182 4XX 0.00803 0.02372 0.04354 0.00609 0.00329 183 4YY 0.00430 -0.01188 0.00046 -0.00068 -0.00725 184 4ZZ 0.00240 0.00408 -0.00698 0.00567 0.02207 185 4XY -0.00575 -0.00622 0.00990 -0.00274 -0.02695 186 4XZ 0.01985 -0.01616 -0.02284 0.00365 0.03065 187 4YZ 0.02322 0.00582 -0.00950 0.01708 0.04017 188 23 H 1S 0.00002 0.00001 0.21863 -0.02975 0.00007 189 2S -0.00001 0.00001 0.28119 0.08711 -0.00002 86 87 88 89 90 V V V V V Eigenvalues -- 0.75192 0.77534 0.79576 0.79876 0.81066 1 1 C 1S 0.02613 -0.00434 0.01011 -0.00283 0.00893 2 2S -0.18332 0.00530 0.02128 -0.10209 -0.01159 3 2PX -0.00028 -0.01310 -0.15230 0.00890 -0.07066 4 2PY -0.17749 0.09374 -0.07401 0.41312 -0.05467 5 2PZ -0.20891 0.05862 -0.01456 0.05188 0.00630 6 3S 0.63210 -0.79588 -0.00341 1.19727 0.04471 7 3PX -0.02032 0.23362 0.20458 -0.73955 0.09391 8 3PY 0.45076 -0.33678 0.08802 -0.93627 0.05501 9 3PZ 0.28677 -0.28223 -0.06349 0.46199 -0.08813 10 4XX 0.01613 -0.00729 0.01226 -0.02297 -0.00286 11 4YY 0.00605 -0.01564 -0.00023 0.05609 -0.00166 12 4ZZ -0.01694 0.00735 -0.00271 -0.02453 0.01068 13 4XY 0.00138 0.03614 0.02548 0.00657 0.01299 14 4XZ -0.03198 0.01439 -0.02370 0.01564 -0.01700 15 4YZ 0.01575 -0.05236 -0.02056 -0.01726 -0.01238 16 2 C 1S 0.02615 -0.00435 0.01011 0.00282 0.00894 17 2S -0.18349 0.00536 0.02147 0.10193 -0.01162 18 2PX -0.00053 -0.01314 -0.15232 -0.00860 -0.07073 19 2PY 0.17726 -0.09375 0.07461 0.41302 0.05457 20 2PZ -0.20914 0.05863 -0.01461 -0.05197 0.00626 21 3S 0.63302 -0.79609 -0.00547 -1.19713 0.04477 22 3PX -0.01993 0.23380 0.20573 0.73919 0.09415 23 3PY -0.45043 0.33678 -0.08946 -0.93633 -0.05480 24 3PZ 0.28752 -0.28229 -0.06435 -0.46164 -0.08800 25 4XX 0.01612 -0.00730 0.01228 0.02297 -0.00287 26 4YY 0.00608 -0.01561 -0.00030 -0.05610 -0.00165 27 4ZZ -0.01695 0.00734 -0.00268 0.02452 0.01067 28 4XY -0.00137 -0.03614 -0.02548 0.00659 -0.01299 29 4XZ -0.03200 0.01441 -0.02371 -0.01560 -0.01700 30 4YZ -0.01575 0.05237 0.02054 -0.01726 0.01239 31 3 C 1S -0.00364 -0.00522 -0.00443 -0.01244 -0.00368 32 2S -0.17615 -0.08608 0.11683 0.14757 -0.00321 33 2PX 0.41642 -0.21924 -0.10452 0.33550 -0.05389 34 2PY -0.22977 -0.15294 0.07252 -0.01591 0.06662 35 2PZ -0.27836 0.08728 -0.02458 0.12339 -0.05961 36 3S 0.19680 0.49502 0.00109 0.06545 0.15974 37 3PX -0.69235 0.69111 0.20464 -0.06816 0.08200 38 3PY 0.47386 0.59551 0.02719 0.41761 -0.08679 39 3PZ 0.77508 -0.49097 0.10573 -0.62826 0.13126 40 4XX -0.02388 -0.01242 -0.01284 0.01375 0.00267 41 4YY -0.00044 0.00934 0.02463 0.03467 0.00558 42 4ZZ -0.00087 0.00543 -0.00013 -0.03133 -0.01206 43 4XY -0.03313 0.02530 0.01051 -0.02776 -0.00233 44 4XZ 0.03611 0.00901 -0.00064 -0.01369 -0.00640 45 4YZ 0.01605 -0.00940 -0.00113 0.00123 -0.00264 46 4 C 1S -0.01431 0.00144 0.01022 0.00336 0.00155 47 2S -0.07870 0.05380 0.08824 -0.05471 0.13033 48 2PX -0.00165 0.01212 0.00063 0.02168 -0.23558 49 2PY -0.08155 0.14038 0.03150 0.15104 -0.02896 50 2PZ -0.19756 0.00081 0.01153 0.04049 -0.00145 51 3S -0.21513 0.31014 -0.24940 -0.06172 -0.33394 52 3PX -0.06470 -0.22123 -0.12640 -0.26978 0.25752 53 3PY 0.03242 -0.42765 0.07783 -0.90878 0.14216 54 3PZ 0.71011 -0.01454 -0.13322 -0.16110 -0.05170 55 4XX -0.00973 -0.01239 0.01481 -0.03259 -0.00059 56 4YY -0.00113 0.03906 -0.00641 -0.01820 0.00522 57 4ZZ -0.02404 -0.00850 0.01132 0.04474 0.01800 58 4XY -0.00159 -0.01427 -0.05797 -0.01101 -0.06474 59 4XZ 0.01086 -0.03284 0.02175 0.05819 0.03919 60 4YZ -0.06529 -0.02028 -0.01704 -0.00413 -0.01548 61 5 C 1S -0.01430 0.00144 0.01021 -0.00337 0.00155 62 2S -0.07872 0.05381 0.08832 0.05448 0.13032 63 2PX -0.00144 0.01215 0.00054 -0.02174 -0.23547 64 2PY 0.08148 -0.14034 -0.03129 0.15105 0.02905 65 2PZ -0.19754 0.00082 0.01148 -0.04061 -0.00152 66 3S -0.21540 0.31019 -0.24914 0.06246 -0.33388 67 3PX -0.06540 -0.22130 -0.12584 0.27006 0.25709 68 3PY -0.03191 0.42743 -0.07918 -0.90843 -0.14250 69 3PZ 0.71003 -0.01465 -0.13317 0.16163 -0.05144 70 4XX -0.00974 -0.01238 0.01485 0.03256 -0.00059 71 4YY -0.00112 0.03907 -0.00638 0.01821 0.00522 72 4ZZ -0.02405 -0.00852 0.01126 -0.04475 0.01800 73 4XY 0.00159 0.01427 0.05795 -0.01109 0.06474 74 4XZ 0.01090 -0.03285 0.02165 -0.05820 0.03920 75 4YZ 0.06529 0.02028 0.01704 -0.00414 0.01549 76 6 C 1S -0.00365 -0.00522 -0.00441 0.01245 -0.00368 77 2S -0.17626 -0.08610 0.11664 -0.14779 -0.00325 78 2PX 0.41620 -0.21918 -0.10495 -0.33517 -0.05390 79 2PY 0.22970 0.15294 -0.07258 -0.01566 -0.06664 80 2PZ -0.27848 0.08717 -0.02474 -0.12329 -0.05970 81 3S 0.19725 0.49496 0.00065 -0.06559 0.15990 82 3PX -0.69165 0.69098 0.20456 0.06772 0.08209 83 3PY -0.47400 -0.59550 -0.02630 0.41752 0.08685 84 3PZ 0.77522 -0.49064 0.10655 0.62782 0.13164 85 4XX -0.02386 -0.01244 -0.01286 -0.01375 0.00267 86 4YY -0.00043 0.00934 0.02459 -0.03469 0.00559 87 4ZZ -0.00091 0.00543 -0.00009 0.03132 -0.01207 88 4XY 0.03317 -0.02530 -0.01054 -0.02773 0.00234 89 4XZ 0.03610 0.00902 -0.00061 0.01369 -0.00641 90 4YZ -0.01606 0.00939 0.00112 0.00123 0.00263 91 7 H 1S 0.18817 0.11666 0.15137 0.07359 0.09801 92 2S -0.12505 -0.15334 -0.24616 0.49995 -0.18103 93 8 H 1S 0.18823 0.11664 0.15125 -0.07378 0.09802 94 2S -0.12501 -0.15331 -0.24694 -0.49962 -0.18101 95 9 H 1S -0.07061 0.02066 0.08797 -0.06273 0.03360 96 2S 0.19763 0.22052 -0.03833 0.13058 -0.09515 97 10 H 1S -0.13398 0.00773 -0.02991 -0.24536 -0.17448 98 2S -0.19852 -0.24869 0.11778 -0.14629 0.40889 99 11 H 1S -0.13399 0.00774 -0.02959 0.24533 -0.17452 100 2S -0.19879 -0.24870 0.11809 0.14613 0.40873 101 12 H 1S -0.07056 0.02066 0.08805 0.06261 0.03359 102 2S 0.19771 0.22045 -0.03863 -0.13043 -0.09518 103 13 H 1S -0.04968 -0.00836 0.28272 -0.21566 0.26121 104 2S -0.31923 0.06010 -0.05740 0.23099 -0.26224 105 14 H 1S -0.04974 -0.00835 0.28302 0.21526 0.26119 106 2S -0.31926 0.06001 -0.05774 -0.23116 -0.26232 107 15 C 1S 0.00559 -0.01483 0.00121 -0.00873 -0.00521 108 2S -0.00685 0.01754 0.27439 0.08420 0.14326 109 2PX -0.28081 0.13335 -0.14428 0.02147 -0.03729 110 2PY -0.05684 -0.10266 -0.08577 -0.32536 0.01279 111 2PZ -0.11543 0.16842 0.21112 0.30730 0.05065 112 3S -0.20897 0.44485 -0.11721 -0.86553 -0.17993 113 3PX 0.32962 -0.19917 0.32726 0.36632 0.11897 114 3PY 0.05274 0.51324 0.27805 1.44243 -0.02969 115 3PZ -0.00288 -0.29701 -0.38787 -0.97790 -0.01293 116 4XX 0.00320 -0.00239 -0.01599 0.01521 0.01455 117 4YY 0.00806 0.02457 0.04107 -0.05819 0.01663 118 4ZZ -0.02590 -0.03924 -0.00121 0.00834 -0.02621 119 4XY 0.01243 -0.03738 -0.04753 0.00420 -0.00154 120 4XZ 0.03422 0.04481 -0.02657 -0.01003 -0.01019 121 4YZ 0.04433 0.01527 0.05744 -0.00396 0.01654 122 16 C 1S 0.00559 -0.01483 0.00123 0.00874 -0.00521 123 2S -0.00642 0.01752 0.27419 -0.08455 0.14328 124 2PX -0.28109 0.13340 -0.14425 -0.02141 -0.03726 125 2PY 0.05735 0.10255 0.08526 -0.32548 -0.01283 126 2PZ -0.11531 0.16829 0.21060 -0.30769 0.05069 127 3S -0.21140 0.44545 -0.11553 0.86553 -0.17993 128 3PX 0.33071 -0.19962 0.32648 -0.36667 0.11894 129 3PY -0.05440 -0.51265 -0.27571 1.44294 0.02980 130 3PZ -0.00395 -0.29637 -0.38606 0.97836 -0.01311 131 4XX 0.00322 -0.00237 -0.01601 -0.01518 0.01456 132 4YY 0.00796 0.02459 0.04115 0.05814 0.01664 133 4ZZ -0.02586 -0.03925 -0.00121 -0.00836 -0.02621 134 4XY -0.01245 0.03739 0.04754 0.00413 0.00153 135 4XZ 0.03421 0.04479 -0.02657 0.01006 -0.01018 136 4YZ -0.04433 -0.01529 -0.05746 -0.00390 -0.01655 137 17 C 1S 0.01848 0.04862 -0.04328 0.00003 -0.00668 138 2S 0.14047 0.18559 0.30356 -0.00023 0.07898 139 2PX 0.00299 -0.23767 -0.30542 0.00027 0.52113 140 2PY 0.00000 -0.00003 -0.00003 -0.03516 0.00005 141 2PZ -0.03258 -0.29830 -0.13037 0.00013 0.54528 142 3S -0.28961 -0.54415 -0.33309 0.00030 -0.07944 143 3PX 0.17779 1.11561 0.89945 -0.00075 -0.98134 144 3PY -0.00006 0.00005 0.00003 0.07331 -0.00011 145 3PZ -0.18590 0.59083 0.07298 -0.00019 -1.15927 146 4XX -0.00498 0.09623 -0.12697 0.00009 0.12282 147 4YY 0.04201 0.04464 0.11346 -0.00008 0.02761 148 4ZZ 0.01957 -0.04306 0.01523 -0.00001 -0.14230 149 4XY 0.00001 0.00000 0.00000 -0.00190 0.00000 150 4XZ 0.01847 0.03504 0.02836 -0.00002 0.01315 151 4YZ -0.00001 -0.00001 -0.00001 -0.00206 -0.00002 152 18 H 1S -0.17324 -0.27551 -0.17695 -0.01084 -0.05791 153 2S 0.20541 -0.17619 -0.06709 0.86360 0.13300 154 19 H 1S 0.17112 0.08882 -0.07456 0.00005 -0.57017 155 2S 0.10701 -0.21339 -0.17723 0.00022 1.38429 156 20 H 1S -0.17330 -0.27548 -0.17692 0.01108 -0.05786 157 2S 0.20613 -0.17662 -0.06858 -0.86344 0.13299 158 21 O 1S -0.00228 0.00477 0.01091 0.00257 0.00365 159 2S 0.03330 0.20358 -0.12877 0.00844 -0.03433 160 2PX -0.11617 -0.16453 0.11471 0.09438 -0.05628 161 2PY -0.05496 -0.07745 -0.16286 -0.01571 -0.03906 162 2PZ 0.04621 0.10384 -0.05940 0.13508 -0.09415 163 3S 0.08691 -0.47782 0.21481 0.13036 0.07240 164 3PX 0.14058 -0.04408 -0.13122 -0.04619 0.14493 165 3PY 0.01074 0.00194 0.14890 -0.08615 0.04954 166 3PZ -0.08617 -0.10576 0.00557 -0.07984 0.17255 167 4XX 0.02034 0.04560 0.02136 0.00028 -0.03068 168 4YY -0.00069 0.05632 -0.09111 0.03299 -0.02225 169 4ZZ 0.01127 0.08584 -0.03369 -0.01154 0.03289 170 4XY 0.01727 0.00911 0.03631 -0.03034 -0.03039 171 4XZ -0.02288 -0.01177 -0.05261 -0.01328 -0.01909 172 4YZ 0.00362 -0.03773 -0.00779 0.00411 -0.03292 173 22 O 1S -0.00229 0.00477 0.01091 -0.00258 0.00365 174 2S 0.03323 0.20362 -0.12875 -0.00830 -0.03430 175 2PX -0.11625 -0.16449 0.11462 -0.09452 -0.05625 176 2PY 0.05492 0.07748 0.16283 -0.01591 0.03903 177 2PZ 0.04617 0.10384 -0.05960 -0.13498 -0.09412 178 3S 0.08768 -0.47813 0.21439 -0.13059 0.07238 179 3PX 0.14086 -0.04421 -0.13123 0.04637 0.14494 180 3PY -0.01056 -0.00205 -0.14906 -0.08596 -0.04949 181 3PZ -0.08626 -0.10573 0.00569 0.07982 0.17253 182 4XX 0.02033 0.04560 0.02137 -0.00034 -0.03066 183 4YY -0.00068 0.05634 -0.09115 -0.03288 -0.02224 184 4ZZ 0.01123 0.08585 -0.03367 0.01158 0.03290 185 4XY -0.01724 -0.00912 -0.03638 -0.03029 0.03039 186 4XZ -0.02291 -0.01176 -0.05258 0.01336 -0.01910 187 4YZ -0.00366 0.03774 0.00781 0.00410 0.03293 188 23 H 1S 0.10146 0.57535 -0.60143 0.00042 0.47783 189 2S 0.15614 0.46804 1.17180 -0.00094 -1.23805 91 92 93 94 95 V V V V V Eigenvalues -- 0.82848 0.84199 0.85444 0.86452 0.88062 1 1 C 1S 0.01252 0.00740 0.02295 -0.00876 -0.01516 2 2S -0.12985 -0.05224 -0.05673 0.18438 0.32564 3 2PX -0.04677 0.08957 -0.20734 0.12043 0.21645 4 2PY 0.15757 0.05242 -0.41073 -0.00814 0.21230 5 2PZ -0.15125 -0.08437 0.50894 -0.14650 -0.32037 6 3S 0.51803 -0.45047 -1.39775 -0.44444 -0.68919 7 3PX 0.14549 -0.06165 1.00475 -0.16084 -0.50448 8 3PY -0.33173 -0.38320 1.91097 -0.43666 -0.43512 9 3PZ 0.87716 0.24571 -1.78201 0.55003 0.66229 10 4XX -0.01217 0.01698 0.00077 0.01959 0.00473 11 4YY 0.01564 -0.02271 -0.07393 0.00889 0.02090 12 4ZZ 0.00371 -0.00331 0.02507 0.00453 0.02017 13 4XY 0.00725 -0.01083 0.02288 -0.00057 -0.06043 14 4XZ -0.01642 -0.01262 -0.02856 -0.00404 0.02723 15 4YZ -0.01604 -0.04142 -0.02384 0.00123 0.04459 16 2 C 1S -0.01252 0.00740 -0.02296 0.00875 -0.01516 17 2S 0.12978 -0.05220 0.05672 -0.18439 0.32550 18 2PX 0.04675 0.08955 0.20735 -0.12029 0.21650 19 2PY 0.15763 -0.05245 -0.41084 -0.00821 -0.21231 20 2PZ 0.15126 -0.08429 -0.50892 0.14631 -0.32043 21 3S -0.51805 -0.45066 1.39767 0.44425 -0.68801 22 3PX -0.14532 -0.06149 -1.00466 0.16046 -0.50533 23 3PY -0.33198 0.38329 1.91140 -0.43641 0.43512 24 3PZ -0.87730 0.24554 1.78182 -0.54949 0.66320 25 4XX 0.01216 0.01699 -0.00077 -0.01959 0.00476 26 4YY -0.01564 -0.02270 0.07392 -0.00891 0.02086 27 4ZZ -0.00372 -0.00332 -0.02506 -0.00451 0.02020 28 4XY 0.00723 0.01082 0.02290 -0.00055 0.06040 29 4XZ 0.01642 -0.01262 0.02856 0.00405 0.02717 30 4YZ -0.01604 0.04143 -0.02387 0.00121 -0.04457 31 3 C 1S 0.00195 0.00721 -0.00749 0.00083 0.00291 32 2S -0.10211 0.10688 0.08928 -0.16327 0.10350 33 2PX -0.12944 0.06521 0.00994 -0.08903 -0.07337 34 2PY -0.17570 -0.05035 -0.00833 -0.09107 0.05823 35 2PZ -0.30208 0.03926 0.01427 -0.21699 -0.02469 36 3S 1.31976 -0.35591 -0.73840 0.80148 -0.42146 37 3PX 0.67154 0.13348 -0.15272 -0.31694 -0.02062 38 3PY 0.65078 0.02307 -0.58143 0.31050 -0.33279 39 3PZ 1.45860 -0.65509 -0.10448 0.98663 -0.13454 40 4XX 0.02342 -0.03786 0.02419 0.01864 -0.00878 41 4YY -0.02318 0.00519 -0.06654 -0.02647 0.01673 42 4ZZ 0.02707 0.05427 0.03687 -0.00007 -0.00791 43 4XY -0.02865 0.01255 -0.03634 -0.01208 -0.01125 44 4XZ -0.02591 0.01193 0.00301 -0.00972 -0.01884 45 4YZ 0.00491 -0.00140 0.02492 -0.01341 0.01353 46 4 C 1S -0.00423 -0.02741 0.01106 0.00278 0.00150 47 2S 0.03665 0.15802 -0.09056 -0.01931 -0.21421 48 2PX 0.44410 -0.14778 0.10408 -0.52810 -0.14531 49 2PY -0.27039 -0.00839 -0.08175 -0.16919 0.08300 50 2PZ -0.19343 -0.03835 -0.05178 -0.28756 -0.07748 51 3S -0.28395 0.53475 0.55483 -0.23631 0.68815 52 3PX -1.76109 0.16771 -0.19964 1.46108 0.23075 53 3PY 1.12631 -0.41236 0.23447 0.90729 -0.27285 54 3PZ 1.14836 0.00276 0.22232 1.25943 0.15578 55 4XX -0.01208 -0.05669 0.00738 -0.00068 -0.03148 56 4YY 0.02301 0.07263 0.00056 0.01254 -0.01330 57 4ZZ -0.01971 0.00386 0.00274 -0.01611 0.02271 58 4XY 0.00129 -0.00782 0.00342 -0.01744 -0.00924 59 4XZ 0.03413 -0.05676 -0.02085 0.05664 -0.00040 60 4YZ -0.00516 0.03144 0.00385 -0.00880 -0.02777 61 5 C 1S 0.00423 -0.02741 -0.01106 -0.00279 0.00150 62 2S -0.03666 0.15803 0.09055 0.01930 -0.21404 63 2PX -0.44425 -0.14804 -0.10410 0.52794 -0.14561 64 2PY -0.27034 0.00847 -0.08174 -0.16918 -0.08293 65 2PZ 0.19344 -0.03852 0.05175 0.28757 -0.07726 66 3S 0.28391 0.53460 -0.55461 0.23686 0.68732 67 3PX 1.76137 0.16847 0.19968 -1.46076 0.23139 68 3PY 1.12610 0.41207 0.23456 0.90737 0.27290 69 3PZ -1.14834 0.00334 -0.22229 -1.25967 0.15517 70 4XX 0.01208 -0.05668 -0.00740 0.00064 -0.03147 71 4YY -0.02301 0.07262 -0.00056 -0.01252 -0.01328 72 4ZZ 0.01971 0.00385 -0.00273 0.01613 0.02268 73 4XY 0.00128 0.00782 0.00342 -0.01744 0.00927 74 4XZ -0.03412 -0.05675 0.02085 -0.05666 -0.00036 75 4YZ -0.00514 -0.03144 0.00385 -0.00880 0.02771 76 6 C 1S -0.00196 0.00721 0.00749 -0.00082 0.00287 77 2S 0.10214 0.10686 -0.08924 0.16332 0.10410 78 2PX 0.12944 0.06525 -0.00988 0.08908 -0.07349 79 2PY -0.17548 0.05041 -0.00830 -0.09115 -0.05735 80 2PZ 0.30212 0.03914 -0.01425 0.21703 -0.02471 81 3S -1.31989 -0.35578 0.73820 -0.80193 -0.42204 82 3PX -0.67127 0.13327 0.15262 0.31698 -0.02004 83 3PY 0.65011 -0.02334 -0.58148 0.31081 0.33031 84 3PZ -1.45867 -0.65470 0.10441 -0.98698 -0.13487 85 4XX -0.02342 -0.03784 -0.02419 -0.01866 -0.00868 86 4YY 0.02319 0.00517 0.06656 0.02648 0.01659 87 4ZZ -0.02708 0.05427 -0.03687 0.00008 -0.00781 88 4XY -0.02864 -0.01253 -0.03632 -0.01207 0.01123 89 4XZ 0.02591 0.01193 -0.00301 0.00972 -0.01887 90 4YZ 0.00490 0.00139 0.02490 -0.01343 -0.01349 91 7 H 1S 0.02203 0.18699 0.33076 -0.12625 -0.31015 92 2S 0.20950 0.14510 -1.68770 0.54882 1.02977 93 8 H 1S -0.02201 0.18699 -0.33077 0.12619 -0.31010 94 2S -0.20972 0.14504 1.68782 -0.54830 1.03003 95 9 H 1S -0.12859 -0.00657 -0.09350 -0.03807 0.09124 96 2S 0.41187 0.07207 0.03997 0.16146 -0.22123 97 10 H 1S -0.04814 -0.26688 0.07587 -0.13745 -0.10348 98 2S -0.75535 -0.00888 -0.30070 0.95982 0.01245 99 11 H 1S 0.04811 -0.26694 -0.07592 0.13728 -0.10360 100 2S 0.75546 -0.00849 0.30066 -0.95976 0.01328 101 12 H 1S 0.12854 -0.00661 0.09349 0.03816 0.09061 102 2S -0.41158 0.07220 -0.03988 -0.16178 -0.21889 103 13 H 1S 0.04190 -0.35024 0.07791 -0.18908 0.05208 104 2S -0.37862 0.12299 -0.04986 1.11138 -0.41121 105 14 H 1S -0.04185 -0.35033 -0.07797 0.18898 0.05196 106 2S 0.37846 0.12355 0.04982 -1.11150 -0.41125 107 15 C 1S 0.00555 0.01308 0.00608 0.01816 -0.01109 108 2S -0.01061 -0.08955 -0.07030 -0.16393 0.50825 109 2PX 0.16011 -0.04938 -0.02520 -0.00044 0.05726 110 2PY 0.21304 -0.00282 -0.25646 -0.16933 0.25810 111 2PZ 0.22335 0.06542 0.29132 0.28255 -0.26165 112 3S 0.49680 0.22582 -0.51308 -0.15099 -1.11373 113 3PX -0.46935 0.01214 0.26970 0.03939 -0.20855 114 3PY -0.67225 0.03763 1.14414 0.74943 -0.63852 115 3PZ -0.70173 -0.10883 -1.05128 -0.96495 0.65938 116 4XX 0.00820 0.04422 -0.01356 -0.03291 0.03613 117 4YY 0.03564 -0.02127 -0.04280 -0.02819 0.02241 118 4ZZ -0.02531 0.01332 0.01392 0.03296 0.01201 119 4XY 0.00249 -0.00437 0.00559 0.00750 -0.06111 120 4XZ 0.00363 -0.06526 -0.00797 -0.00125 0.00479 121 4YZ 0.01167 -0.03943 -0.01747 -0.02246 0.06382 122 16 C 1S -0.00555 0.01309 -0.00607 -0.01815 -0.01109 123 2S 0.01066 -0.08967 0.07032 0.16392 0.50814 124 2PX -0.16017 -0.04936 0.02513 0.00037 0.05719 125 2PY 0.21301 0.00292 -0.25651 -0.16937 -0.25807 126 2PZ -0.22345 0.06564 -0.29134 -0.28253 -0.26172 127 3S -0.49678 0.22580 0.51299 0.15104 -1.11339 128 3PX 0.46946 0.01217 -0.26959 -0.03930 -0.20835 129 3PY -0.67220 -0.03812 1.14436 0.74959 0.63875 130 3PZ 0.70201 -0.10958 1.05116 0.96486 0.65961 131 4XX -0.00819 0.04420 0.01357 0.03293 0.03613 132 4YY -0.03563 -0.02127 0.04279 0.02818 0.02239 133 4ZZ 0.02529 0.01331 -0.01391 -0.03295 0.01202 134 4XY 0.00252 0.00436 0.00557 0.00749 0.06110 135 4XZ -0.00362 -0.06525 0.00795 0.00121 0.00478 136 4YZ 0.01168 0.03945 -0.01748 -0.02245 -0.06383 137 17 C 1S 0.00000 -0.03053 0.00000 -0.00001 0.01444 138 2S -0.00001 -0.59665 -0.00008 -0.00018 -0.09402 139 2PX 0.00009 -0.17589 0.00001 -0.00003 0.01052 140 2PY 0.01730 0.00000 0.01738 -0.05015 0.00001 141 2PZ 0.00006 -0.18804 -0.00001 -0.00007 -0.07999 142 3S 0.00005 1.37840 0.00019 0.00043 0.35977 143 3PX -0.00012 0.66859 -0.00003 0.00015 0.14495 144 3PY -0.02805 0.00000 -0.07680 0.08516 -0.00007 145 3PZ -0.00019 0.38163 -0.00002 0.00010 -0.06880 146 4XX 0.00002 0.03378 0.00000 0.00001 0.00603 147 4YY 0.00001 -0.03079 -0.00001 -0.00001 0.02716 148 4ZZ -0.00002 -0.08749 0.00000 -0.00002 -0.00004 149 4XY 0.00196 0.00000 0.00516 -0.02281 0.00001 150 4XZ 0.00001 -0.00031 0.00000 0.00000 0.04129 151 4YZ 0.01320 -0.00001 0.00649 0.01568 0.00001 152 18 H 1S 0.08095 0.10630 -0.17390 -0.29654 -0.25831 153 2S 0.10091 -0.29710 1.03341 1.01079 1.13480 154 19 H 1S -0.00005 -0.26659 0.00001 -0.00001 0.15196 155 2S 0.00020 -0.39438 -0.00003 -0.00017 -0.15729 156 20 H 1S -0.08101 0.10619 0.17394 0.29661 -0.25827 157 2S -0.10075 -0.29646 -1.03341 -1.01087 1.13468 158 21 O 1S -0.00236 0.00789 -0.00257 -0.00554 0.01244 159 2S 0.06279 -0.25676 -0.07324 -0.04133 0.02686 160 2PX 0.06070 0.11492 -0.02351 -0.03454 0.04234 161 2PY 0.04014 -0.16468 -0.01478 0.06037 -0.12120 162 2PZ 0.06621 -0.17193 -0.01509 -0.05714 0.02555 163 3S -0.00328 0.07238 0.34688 0.21179 -0.26316 164 3PX 0.04193 -0.21824 0.09145 0.12901 -0.10912 165 3PY -0.00223 0.33368 -0.07955 -0.14754 0.35045 166 3PZ 0.01079 0.08124 0.06607 0.10999 -0.06764 167 4XX 0.02113 -0.09697 -0.02558 0.00548 0.02672 168 4YY 0.00189 -0.08517 -0.00191 -0.01520 -0.03001 169 4ZZ 0.02922 -0.06050 -0.03115 -0.02676 0.02918 170 4XY 0.00181 -0.04622 -0.02084 -0.02519 0.00422 171 4XZ -0.01734 0.02519 0.00441 0.02155 -0.01473 172 4YZ -0.00596 0.01659 0.00429 0.00000 -0.01251 173 22 O 1S 0.00236 0.00788 0.00257 0.00554 0.01244 174 2S -0.06278 -0.25679 0.07317 0.04119 0.02681 175 2PX -0.06071 0.11489 0.02353 0.03459 0.04241 176 2PY 0.04021 0.16461 -0.01475 0.06048 0.12125 177 2PZ -0.06621 -0.17196 0.01506 0.05704 0.02561 178 3S 0.00318 0.07254 -0.34678 -0.21171 -0.26318 179 3PX -0.04193 -0.21815 -0.09146 -0.12911 -0.10921 180 3PY -0.00234 -0.33356 -0.07960 -0.14775 -0.35052 181 3PZ -0.01078 0.08134 -0.06606 -0.10994 -0.06771 182 4XX -0.02114 -0.09697 0.02555 -0.00553 0.02672 183 4YY -0.00190 -0.08519 0.00190 0.01515 -0.03002 184 4ZZ -0.02919 -0.06050 0.03113 0.02671 0.02914 185 4XY 0.00182 0.04624 -0.02083 -0.02517 -0.00423 186 4XZ 0.01733 0.02519 -0.00440 -0.02154 -0.01471 187 4YZ -0.00595 -0.01658 0.00429 -0.00001 0.01252 188 23 H 1S 0.00011 0.03470 -0.00001 0.00002 0.07702 189 2S -0.00022 -0.04123 -0.00007 -0.00004 -0.07070 96 97 98 99 100 V V V V V Eigenvalues -- 0.88447 0.88520 0.88709 0.89806 0.91380 1 1 C 1S -0.01241 0.00120 -0.00702 -0.00840 -0.00499 2 2S -0.10187 -0.10154 0.11930 0.22267 -0.10196 3 2PX 0.22109 0.18576 0.33391 0.08974 -0.06203 4 2PY 0.10543 -0.11003 -0.16574 0.19114 -0.06321 5 2PZ -0.25803 -0.20210 -0.27806 -0.25495 -0.00518 6 3S 0.11529 1.06207 -0.04704 -0.90094 0.45958 7 3PX -0.59123 -1.30038 -1.38120 -0.31175 -0.05062 8 3PY -0.27493 0.62377 1.08346 -0.73591 0.14524 9 3PZ 0.64370 1.23189 1.13484 0.67340 0.09032 10 4XX -0.00067 0.02082 0.02330 0.04774 0.01921 11 4YY -0.02589 -0.02125 -0.01017 -0.00915 -0.01482 12 4ZZ 0.02267 0.02074 0.01901 -0.00776 -0.02187 13 4XY -0.03459 0.00805 -0.03021 -0.00223 0.02178 14 4XZ 0.02761 -0.03849 -0.00099 0.00092 -0.00507 15 4YZ 0.03845 -0.00391 0.02878 -0.00357 0.01491 16 2 C 1S -0.01242 -0.00109 0.00705 -0.00841 -0.00499 17 2S -0.10092 0.10317 -0.11923 0.22273 -0.10205 18 2PX 0.21867 -0.18776 -0.33431 0.08990 -0.06205 19 2PY -0.10682 -0.10922 -0.16546 -0.19110 0.06328 20 2PZ -0.25550 0.20432 0.27854 -0.25507 -0.00516 21 3S 0.10391 -1.06437 0.04707 -0.90077 0.45970 22 3PX -0.57562 1.30577 1.38228 -0.31261 -0.05061 23 3PY 0.28282 0.62138 1.08271 0.73549 -0.14563 24 3PZ 0.62908 -1.23747 -1.13600 0.67399 0.09030 25 4XX -0.00090 -0.02078 -0.02329 0.04776 0.01920 26 4YY -0.02567 0.02155 0.01022 -0.00916 -0.01483 27 4ZZ 0.02244 -0.02095 -0.01906 -0.00775 -0.02187 28 4XY 0.03464 0.00778 -0.03029 0.00223 -0.02178 29 4XZ 0.02800 0.03822 0.00095 0.00091 -0.00507 30 4YZ -0.03844 -0.00358 0.02884 0.00357 -0.01491 31 3 C 1S 0.00195 -0.02132 0.02364 0.01638 0.00617 32 2S -0.17242 0.37402 -0.21106 -0.23063 -0.11131 33 2PX 0.05435 -0.12824 -0.11729 0.05377 -0.01994 34 2PY 0.20534 -0.61828 0.14307 0.23590 0.26380 35 2PZ -0.04280 0.12083 0.21354 0.06367 -0.02664 36 3S -0.05759 0.01184 1.22541 0.36603 0.31473 37 3PX -0.17379 0.88448 0.94721 0.22957 -0.03568 38 3PY -0.70126 1.86567 -0.13917 -0.79214 -0.44721 39 3PZ 0.05338 -0.94089 -1.13355 -0.41049 0.33480 40 4XX -0.02009 0.06453 -0.01703 -0.05979 -0.03339 41 4YY 0.00871 -0.07698 0.04764 0.01930 0.04419 42 4ZZ -0.02879 0.06055 -0.02167 0.01067 -0.02952 43 4XY -0.00791 0.03114 0.04835 0.01334 -0.00571 44 4XZ 0.02279 -0.02814 -0.00811 0.03226 0.00736 45 4YZ 0.03249 -0.05440 -0.02200 -0.00043 0.01765 46 4 C 1S -0.00450 -0.00099 0.00613 -0.00793 0.01274 47 2S -0.25267 0.11129 -0.07380 0.11568 0.04845 48 2PX -0.16313 -0.01554 0.31254 0.45771 0.26056 49 2PY 0.05525 0.04213 0.17674 0.02618 0.05500 50 2PZ -0.21010 0.24166 0.06603 0.10685 -0.08721 51 3S 0.65758 -0.52523 0.30509 0.28234 -0.28247 52 3PX 0.12367 0.05282 -0.62392 -0.85898 -0.44201 53 3PY -0.09882 -0.61023 -0.91029 -0.16103 0.14789 54 3PZ 0.23357 -0.89714 -0.51139 -0.35035 0.06815 55 4XX -0.02796 0.01897 0.02320 0.00415 0.02411 56 4YY -0.04040 0.00691 -0.01679 0.03685 -0.02466 57 4ZZ 0.01946 -0.02106 -0.00672 -0.01719 0.01581 58 4XY -0.06979 -0.01102 0.01410 0.01025 0.01551 59 4XZ 0.01375 0.00990 -0.03612 -0.07603 -0.01094 60 4YZ -0.05857 0.04910 -0.00008 -0.00331 -0.02980 61 5 C 1S -0.00449 0.00104 -0.00613 -0.00793 0.01274 62 2S -0.25375 -0.10887 0.07423 0.11569 0.04847 63 2PX -0.16358 0.01725 -0.31206 0.45772 0.26043 64 2PY -0.05459 0.04260 0.17689 -0.02627 -0.05503 65 2PZ -0.21276 -0.23951 -0.06571 0.10701 -0.08723 66 3S 0.66278 0.51922 -0.30628 0.28227 -0.28241 67 3PX 0.12458 -0.05412 0.62331 -0.85873 -0.44176 68 3PY 0.09121 -0.61081 -0.91053 0.16159 -0.14771 69 3PZ 0.24358 0.89476 0.51109 -0.35106 0.06817 70 4XX -0.02819 -0.01871 -0.02314 0.00418 0.02409 71 4YY -0.04044 -0.00648 0.01685 0.03685 -0.02465 72 4ZZ 0.01968 0.02085 0.00667 -0.01723 0.01583 73 4XY 0.06969 -0.01176 0.01399 -0.01026 -0.01551 74 4XZ 0.01371 -0.01007 0.03608 -0.07604 -0.01091 75 4YZ 0.05910 0.04851 -0.00018 0.00328 0.02981 76 6 C 1S 0.00214 0.02131 -0.02364 0.01638 0.00617 77 2S -0.17607 -0.37216 0.21120 -0.23055 -0.11130 78 2PX 0.05582 0.12758 0.11733 0.05372 -0.02005 79 2PY -0.21164 -0.61633 0.14334 -0.23569 -0.26384 80 2PZ -0.04433 -0.12027 -0.21348 0.06384 -0.02658 81 3S -0.05951 -0.01166 -1.22516 0.36623 0.31479 82 3PX -0.18430 -0.88252 -0.94698 0.23004 -0.03537 83 3PY 0.72078 1.85942 -0.13984 0.79143 0.44736 84 3PZ 0.06452 0.93967 1.13355 -0.41146 0.33451 85 4XX -0.02073 -0.06434 0.01708 -0.05978 -0.03338 86 4YY 0.00943 0.07688 -0.04768 0.01928 0.04419 87 4ZZ -0.02939 -0.06023 0.02173 0.01069 -0.02952 88 4XY 0.00832 0.03108 0.04833 -0.01335 0.00573 89 4XZ 0.02309 0.02788 0.00808 0.03227 0.00734 90 4YZ -0.03310 -0.05410 -0.02194 0.00045 -0.01766 91 7 H 1S -0.16999 -0.02047 -0.15768 0.01069 0.02067 92 2S 0.72511 0.47099 0.73451 0.78993 -0.07328 93 8 H 1S -0.16956 0.02186 0.15808 0.01061 0.02072 94 2S 0.71907 -0.47689 -0.73581 0.79036 -0.07350 95 9 H 1S 0.12818 -0.40023 0.18884 0.23004 0.27824 96 2S -0.56961 1.60720 -0.50437 -0.77195 -0.58694 97 10 H 1S -0.21811 0.04779 0.24290 0.08317 0.20419 98 2S 0.08819 0.21033 -0.71022 -0.71799 -0.26954 99 11 H 1S -0.21898 -0.04557 -0.24249 0.08332 0.20406 100 2S 0.08738 -0.21141 0.70986 -0.71798 -0.26929 101 12 H 1S 0.13212 0.39906 -0.18909 0.22995 0.27826 102 2S -0.58580 -1.60183 0.50519 -0.77148 -0.58700 103 13 H 1S 0.31840 0.01428 0.13399 -0.28639 0.11484 104 2S -0.63758 -0.36684 -0.35472 0.78175 0.15387 105 14 H 1S 0.31791 -0.01771 -0.13458 -0.28633 0.11476 106 2S -0.63283 0.37330 0.35604 0.78157 0.15416 107 15 C 1S 0.00218 -0.00503 0.00754 0.00499 0.00012 108 2S -0.38788 -0.08083 -0.24986 -0.04370 -0.02171 109 2PX 0.07926 -0.03212 0.00783 -0.06975 -0.09949 110 2PY -0.17720 -0.06543 -0.09084 -0.09674 -0.06940 111 2PZ 0.28452 -0.02377 0.37520 -0.00111 0.07444 112 3S 0.95624 0.40028 0.66057 0.07916 0.08829 113 3PX -0.02992 0.06382 0.00004 0.17629 0.23660 114 3PY 0.45490 -0.18402 0.25450 0.22494 0.08170 115 3PZ -0.50711 0.12419 -1.04802 -0.11539 -0.15177 116 4XX -0.02987 -0.00445 -0.03128 -0.00714 -0.01454 117 4YY -0.01584 -0.00204 -0.01785 0.01745 0.00753 118 4ZZ -0.01388 0.00107 0.01030 -0.02253 0.00086 119 4XY 0.04691 0.00582 0.00206 0.00814 0.01544 120 4XZ -0.02052 -0.00492 -0.01019 0.02425 -0.03477 121 4YZ -0.06443 0.00525 -0.02102 0.02712 0.00868 122 16 C 1S 0.00222 0.00499 -0.00753 0.00498 0.00012 123 2S -0.38666 0.08550 0.25011 -0.04374 -0.02177 124 2PX 0.07959 0.03133 -0.00803 -0.06977 -0.09946 125 2PY 0.17646 -0.06761 -0.09099 0.09685 0.06938 126 2PZ 0.28420 0.02045 -0.37552 -0.00107 0.07445 127 3S 0.95097 -0.41168 -0.66132 0.07933 0.08832 128 3PX -0.03065 -0.06372 0.00026 0.17631 0.23662 129 3PY -0.45659 -0.17848 0.25491 -0.22508 -0.08168 130 3PZ -0.50691 -0.11800 1.04843 -0.11538 -0.15200 131 4XX -0.02979 0.00482 0.03130 -0.00715 -0.01455 132 4YY -0.01578 0.00224 0.01786 0.01743 0.00752 133 4ZZ -0.01391 -0.00091 -0.01030 -0.02250 0.00085 134 4XY -0.04684 0.00638 0.00208 -0.00814 -0.01544 135 4XZ -0.02044 0.00516 0.01022 0.02423 -0.03476 136 4YZ 0.06445 0.00448 -0.02109 -0.02712 -0.00869 137 17 C 1S -0.00137 0.00001 -0.00001 -0.01679 0.00572 138 2S 0.11465 -0.00060 0.00001 0.34570 -0.95910 139 2PX -0.15841 0.00083 0.00012 0.02429 0.45053 140 2PY 0.00012 0.01375 0.05810 0.00001 -0.00001 141 2PZ -0.09602 0.00050 0.00015 0.31346 -0.24953 142 3S -0.37787 0.00203 -0.00002 -0.90504 2.60466 143 3PX 0.29776 -0.00151 -0.00036 -0.21021 -0.67176 144 3PY -0.00010 0.00293 -0.18100 0.00001 -0.00004 145 3PZ 0.50342 -0.00273 -0.00044 -0.63956 0.15419 146 4XX 0.00018 0.00000 0.00000 0.01000 -0.01693 147 4YY -0.02877 0.00017 0.00002 0.05329 -0.06138 148 4ZZ 0.02663 -0.00014 -0.00003 -0.06104 0.01437 149 4XY 0.00000 -0.00193 0.01272 0.00000 0.00000 150 4XZ -0.04081 0.00024 0.00001 -0.00318 0.00558 151 4YZ -0.00008 -0.01884 0.01643 -0.00001 0.00001 152 18 H 1S 0.24876 -0.01079 -0.27871 -0.07528 -0.00266 153 2S -0.92187 -0.03566 0.95996 -0.06902 -0.14637 154 19 H 1S -0.00457 0.00007 -0.00009 -0.39986 0.39479 155 2S -0.32292 0.00172 0.00046 1.09946 -0.93435 156 20 H 1S 0.24920 0.00782 0.27847 -0.07540 -0.00262 157 2S -0.92271 0.04679 -0.95922 -0.06885 -0.14632 158 21 O 1S -0.00685 0.00098 -0.00074 -0.00210 -0.00072 159 2S 0.00143 -0.05294 -0.03013 0.01588 -0.14997 160 2PX -0.03429 0.01040 -0.04320 -0.03439 -0.00859 161 2PY 0.08582 -0.05109 0.00114 0.07913 -0.21783 162 2PZ -0.00085 0.01224 -0.07996 0.00878 0.02313 163 3S 0.09139 0.03866 0.20302 0.09980 0.12771 164 3PX -0.00551 -0.02914 0.07830 0.10960 0.15095 165 3PY -0.23149 0.09084 -0.01162 -0.19099 0.31817 166 3PZ 0.02339 -0.02385 0.18140 0.02400 -0.09422 167 4XX -0.01646 -0.00966 -0.01002 0.01990 -0.04632 168 4YY 0.04402 -0.01041 0.00335 -0.01378 -0.03799 169 4ZZ -0.02366 -0.02923 -0.01237 0.02539 -0.07804 170 4XY -0.00021 0.00687 -0.01241 0.01134 -0.02722 171 4XZ 0.01935 0.00919 0.00560 -0.01338 0.01233 172 4YZ 0.01468 0.00498 0.00057 -0.02860 0.02707 173 22 O 1S -0.00686 -0.00089 0.00074 -0.00210 -0.00072 174 2S 0.00201 0.05298 0.03014 0.01581 -0.14995 175 2PX -0.03436 -0.00997 0.04323 -0.03443 -0.00859 176 2PY -0.08635 -0.05012 0.00111 -0.07908 0.21780 177 2PZ -0.00087 -0.01216 0.07997 0.00873 0.02312 178 3S 0.09073 -0.03992 -0.20295 0.09989 0.12773 179 3PX -0.00527 0.02906 -0.07821 0.10959 0.15103 180 3PY 0.23243 0.08810 -0.01162 0.19093 -0.31812 181 3PZ 0.02336 0.02349 -0.18141 0.02407 -0.09423 182 4XX -0.01634 0.00988 0.01004 0.01988 -0.04630 183 4YY 0.04411 0.00992 -0.00338 -0.01378 -0.03801 184 4ZZ -0.02334 0.02953 0.01241 0.02535 -0.07803 185 4XY 0.00027 0.00686 -0.01241 -0.01134 0.02722 186 4XZ 0.01925 -0.00941 -0.00563 -0.01337 0.01233 187 4YZ -0.01464 0.00516 0.00059 0.02860 -0.02707 188 23 H 1S -0.05150 0.00027 -0.00004 -0.12147 0.34716 189 2S 0.41040 -0.00215 -0.00027 0.03982 -1.26464 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94028 0.95122 1.00797 1.01440 1 1 C 1S -0.00092 0.00627 0.00337 -0.01326 -0.01534 2 2S 0.33658 -0.25512 -0.25448 -0.46591 -0.49555 3 2PX 0.00597 -0.10590 0.04301 -0.12725 0.10285 4 2PY 0.06945 -0.08038 -0.27283 0.27568 -0.19485 5 2PZ -0.04208 0.18663 -0.06740 0.14919 0.07566 6 3S -1.22585 0.00927 0.85479 1.85073 1.67569 7 3PX 0.12597 0.23165 -0.91456 1.13468 -0.08750 8 3PY -0.46913 -0.26414 2.07370 -2.34344 0.98812 9 3PZ -0.05997 -0.30506 0.84455 -1.23811 -0.24902 10 4XX 0.00622 -0.01926 0.00076 -0.02104 -0.01978 11 4YY 0.01669 -0.04813 -0.03744 0.02623 -0.02332 12 4ZZ 0.02344 0.03339 0.01378 -0.06152 -0.02421 13 4XY 0.01125 0.02313 -0.01311 -0.00546 0.00855 14 4XZ 0.00244 -0.03611 -0.03192 0.06789 0.02814 15 4YZ -0.00738 -0.08452 0.01242 0.03103 0.05322 16 2 C 1S 0.00092 0.00627 -0.00337 0.01327 -0.01534 17 2S -0.33674 -0.25488 0.25454 0.46630 -0.49558 18 2PX -0.00602 -0.10591 -0.04304 0.12724 0.10285 19 2PY 0.06950 0.08030 -0.27281 0.27555 0.19479 20 2PZ 0.04220 0.18661 0.06742 -0.14919 0.07568 21 3S 1.22585 0.00852 -0.85459 -1.85226 1.67572 22 3PX -0.12587 0.23198 0.91470 -1.13461 -0.08725 23 3PY -0.46898 0.26492 2.07333 -2.34256 -0.98778 24 3PZ 0.05979 -0.30542 -0.84477 1.23819 -0.24910 25 4XX -0.00623 -0.01926 -0.00076 0.02103 -0.01978 26 4YY -0.01672 -0.04808 0.03746 -0.02618 -0.02333 27 4ZZ -0.02343 0.03337 -0.01379 0.06153 -0.02422 28 4XY 0.01123 -0.02315 -0.01309 -0.00550 -0.00855 29 4XZ -0.00246 -0.03609 0.03193 -0.06790 0.02815 30 4YZ -0.00734 0.08454 0.01238 0.03108 -0.05322 31 3 C 1S -0.00660 -0.00250 0.01119 0.00773 0.00070 32 2S -0.19129 -0.44868 -0.08961 0.43168 -0.03822 33 2PX 0.19667 -0.04244 -0.30455 -0.04082 0.10261 34 2PY 0.04374 0.38619 0.15208 -0.08632 0.05201 35 2PZ -0.10031 0.01492 0.18355 -0.09749 -0.04435 36 3S 0.45018 1.17956 1.33070 -2.11405 -0.29559 37 3PX -0.90145 0.28419 1.62825 -0.82918 -0.60287 38 3PY -0.21393 -0.81418 -0.13539 0.22293 0.44545 39 3PZ 0.83526 -0.55119 -1.55427 0.49911 0.59820 40 4XX -0.03644 -0.04930 -0.00152 -0.04641 -0.04200 41 4YY -0.04183 0.00234 0.02674 0.08329 0.09382 42 4ZZ 0.04565 -0.02308 -0.00242 -0.00312 -0.06592 43 4XY 0.00983 0.02777 -0.01681 0.05921 -0.03020 44 4XZ 0.02715 0.01992 -0.07267 0.00966 -0.02948 45 4YZ 0.01717 -0.00142 -0.01103 0.04279 0.04314 46 4 C 1S -0.02678 -0.02132 -0.01203 0.00231 0.00032 47 2S 0.57980 -0.17157 0.32947 0.23154 0.47042 48 2PX 0.06461 -0.12021 -0.18182 -0.07888 -0.05691 49 2PY -0.27476 0.03064 0.00188 -0.01395 -0.05720 50 2PZ 0.22351 -0.13501 0.13694 0.09024 0.24279 51 3S -1.42029 0.73765 -0.29097 -0.85151 -1.37532 52 3PX -0.13382 0.30690 0.09384 0.66675 0.11453 53 3PY 1.15228 -0.16463 -0.81310 -0.22240 0.14846 54 3PZ 0.07726 0.05169 -0.71930 -0.15326 -0.08701 55 4XX -0.00370 -0.03288 -0.06412 0.02515 -0.07380 56 4YY 0.04817 0.00040 0.01241 0.00870 0.07116 57 4ZZ 0.00404 -0.01708 0.09211 -0.00713 0.07063 58 4XY 0.00637 -0.05406 -0.03009 0.02345 0.03571 59 4XZ -0.06432 0.00480 0.02237 -0.07107 -0.00549 60 4YZ 0.01593 0.01515 0.00660 0.00040 -0.03398 61 5 C 1S 0.02677 -0.02133 0.01204 -0.00231 0.00032 62 2S -0.57987 -0.17127 -0.32954 -0.23131 0.47030 63 2PX -0.06463 -0.12021 0.18185 0.07879 -0.05694 64 2PY -0.27482 -0.03053 0.00183 -0.01388 0.05723 65 2PZ -0.22351 -0.13488 -0.13697 -0.09015 0.24270 66 3S 1.42064 0.73679 0.29086 0.85106 -1.37504 67 3PX 0.13395 0.30720 -0.09396 -0.66655 0.11427 68 3PY 1.15239 0.16407 -0.81311 -0.22247 -0.14879 69 3PZ -0.07740 0.05170 0.71948 0.15307 -0.08660 70 4XX 0.00367 -0.03285 0.06415 -0.02518 -0.07382 71 4YY -0.04816 0.00042 -0.01243 -0.00867 0.07117 72 4ZZ -0.00404 -0.01710 -0.09213 0.00716 0.07062 73 4XY 0.00639 0.05405 -0.03011 0.02350 -0.03570 74 4XZ 0.06433 0.00472 -0.02233 0.07108 -0.00546 75 4YZ 0.01593 -0.01516 0.00659 0.00038 0.03399 76 6 C 1S 0.00660 -0.00250 -0.01119 -0.00773 0.00069 77 2S 0.19108 -0.44869 0.08967 -0.43197 -0.03825 78 2PX -0.19671 -0.04227 0.30456 0.04070 0.10257 79 2PY 0.04362 -0.38613 0.15202 -0.08634 -0.05208 80 2PZ 0.10030 0.01494 -0.18359 0.09758 -0.04444 81 3S -0.44951 1.17912 -1.33093 2.11538 -0.29560 82 3PX 0.90161 0.28326 -1.62835 0.82970 -0.60301 83 3PY -0.21389 0.81405 -0.13494 0.22280 -0.44514 84 3PZ -0.83549 -0.55079 1.55459 -0.49975 0.59884 85 4XX 0.03642 -0.04933 0.00153 0.04643 -0.04198 86 4YY 0.04184 0.00232 -0.02674 -0.08332 0.09379 87 4ZZ -0.04566 -0.02305 0.00243 0.00309 -0.06593 88 4XY 0.00981 -0.02779 -0.01679 0.05920 0.03021 89 4XZ -0.02714 0.01996 0.07267 -0.00969 -0.02949 90 4YZ 0.01716 0.00139 -0.01103 0.04281 -0.04317 91 7 H 1S -0.03551 0.32975 0.13424 -0.22533 -0.25404 92 2S 0.32546 -0.57754 -0.29808 -0.22921 -0.46502 93 8 H 1S 0.03570 0.32967 -0.13432 0.22539 -0.25407 94 2S -0.32584 -0.57727 0.29818 0.22935 -0.46509 95 9 H 1S -0.02885 0.19358 0.14246 0.13038 0.39317 96 2S -0.14807 -0.96791 -0.38203 0.15618 -0.14106 97 10 H 1S -0.22166 -0.23265 -0.43738 0.12784 -0.24016 98 2S 0.50229 0.26405 0.59428 0.23996 0.59870 99 11 H 1S 0.22154 -0.23263 0.43752 -0.12807 -0.24022 100 2S -0.50224 0.26433 -0.59436 -0.23929 0.59857 101 12 H 1S 0.02892 0.19354 -0.14248 -0.13041 0.39313 102 2S 0.14770 -0.96784 0.38207 -0.15639 -0.14112 103 13 H 1S 0.50830 -0.05363 0.05890 0.23791 -0.19742 104 2S -1.05460 -0.35783 -0.10111 -0.24311 0.44607 105 14 H 1S -0.50835 -0.05330 -0.05876 -0.23798 -0.19754 106 2S 1.05449 -0.35840 0.10102 0.24322 0.44631 107 15 C 1S -0.00270 -0.01083 0.00758 -0.01582 0.00960 108 2S 0.10722 0.13803 -0.13116 -0.81388 0.22053 109 2PX -0.06096 0.16643 0.02462 -0.07810 0.09908 110 2PY -0.19479 0.15643 0.10341 0.03335 -0.02812 111 2PZ -0.04514 -0.26769 0.05776 0.15583 -0.01283 112 3S -0.21015 -0.52827 0.06245 2.52055 -0.45037 113 3PX -0.08627 -0.23842 0.23144 0.17184 -0.29562 114 3PY 0.48056 -0.37860 -0.16725 -0.52520 -0.13363 115 3PZ 0.86799 0.52081 -0.70195 -0.65627 0.06588 116 4XX -0.00888 0.02848 -0.01588 -0.03440 -0.02802 117 4YY -0.01794 0.00038 0.00433 -0.01008 0.03102 118 4ZZ 0.04427 -0.01223 -0.01946 -0.05310 0.02127 119 4XY 0.00089 0.05106 -0.00013 -0.00126 -0.05780 120 4XZ -0.05257 0.01034 0.03498 0.04569 0.03846 121 4YZ -0.02779 0.04390 0.02376 0.00560 -0.03691 122 16 C 1S 0.00269 -0.01084 -0.00758 0.01582 0.00961 123 2S -0.10707 0.13806 0.13111 0.81393 0.22050 124 2PX 0.06108 0.16636 -0.02467 0.07804 0.09897 125 2PY -0.19490 -0.15632 0.10343 0.03331 0.02803 126 2PZ 0.04500 -0.26770 -0.05768 -0.15584 -0.01286 127 3S 0.20963 -0.52840 -0.06216 -2.52055 -0.44982 128 3PX 0.08607 -0.23830 -0.23134 -0.17181 -0.29558 129 3PY 0.48070 0.37825 -0.16723 -0.52510 0.13421 130 3PZ -0.86779 0.52122 0.70191 0.65645 0.06627 131 4XX 0.00890 0.02847 0.01588 0.03441 -0.02802 132 4YY 0.01794 0.00035 -0.00433 0.01008 0.03104 133 4ZZ -0.04428 -0.01220 0.01946 0.05311 0.02128 134 4XY 0.00086 -0.05106 -0.00011 -0.00127 0.05781 135 4XZ 0.05258 0.01032 -0.03500 -0.04569 0.03840 136 4YZ -0.02785 -0.04388 0.02379 0.00558 0.03691 137 17 C 1S 0.00000 0.00221 0.00000 0.00000 0.03071 138 2S 0.00007 -0.06419 -0.00015 -0.00009 0.54797 139 2PX -0.00007 -0.13763 0.00006 0.00006 -0.00743 140 2PY 0.01818 -0.00001 -0.11485 -0.01185 -0.00007 141 2PZ 0.00002 0.00195 -0.00004 -0.00004 -0.00333 142 3S -0.00024 -0.06924 0.00043 0.00021 -1.12063 143 3PX 0.00003 -0.08488 0.00000 -0.00019 -0.02999 144 3PY -0.12160 0.00010 0.44942 -0.05069 0.00021 145 3PZ 0.00007 0.31926 0.00001 0.00007 -0.07542 146 4XX 0.00000 -0.01126 0.00000 -0.00003 -0.00420 147 4YY -0.00001 -0.05705 -0.00001 -0.00002 0.05968 148 4ZZ 0.00002 0.04841 -0.00001 0.00002 0.04957 149 4XY -0.04029 0.00000 -0.04885 0.01242 0.00000 150 4XZ -0.00001 -0.02229 0.00001 0.00002 0.00585 151 4YZ -0.02863 0.00001 -0.01800 0.01847 0.00003 152 18 H 1S -0.27740 -0.18575 0.14093 0.02200 0.14029 153 2S -0.01052 0.70136 0.15895 0.71355 0.12632 154 19 H 1S -0.00002 0.09050 0.00003 0.00014 0.13743 155 2S 0.00001 -0.37424 -0.00014 -0.00030 0.11266 156 20 H 1S 0.27725 -0.18586 -0.14089 -0.02201 0.14016 157 2S 0.01104 0.70138 -0.15916 -0.71348 0.12621 158 21 O 1S 0.00954 -0.00331 -0.00861 -0.00800 -0.00260 159 2S 0.01623 0.02252 0.14153 -0.09455 0.01541 160 2PX 0.13675 -0.00537 0.10093 0.01818 -0.06740 161 2PY -0.01923 0.14676 0.11237 0.05910 -0.12824 162 2PZ 0.04501 0.05080 0.21543 0.06367 -0.01942 163 3S -0.33826 -0.02729 -0.05001 0.15620 0.13134 164 3PX -0.38646 -0.03409 0.11470 -0.00534 0.10972 165 3PY 0.05700 -0.16087 -0.18453 -0.08463 0.12243 166 3PZ 0.00654 -0.08086 -0.32913 -0.00428 0.04923 167 4XX 0.01964 0.00600 0.07372 -0.04055 0.00231 168 4YY 0.03570 0.02168 0.00348 -0.06418 -0.00337 169 4ZZ -0.03842 0.00237 0.02751 0.00580 0.00199 170 4XY -0.01736 0.00598 0.00550 0.01223 0.04023 171 4XZ 0.00833 0.02935 -0.01716 0.04138 -0.00381 172 4YZ 0.00036 0.02006 -0.00113 -0.02115 -0.01879 173 22 O 1S -0.00954 -0.00331 0.00861 0.00801 -0.00260 174 2S -0.01622 0.02248 -0.14155 0.09463 0.01517 175 2PX -0.13678 -0.00534 -0.10084 -0.01815 -0.06723 176 2PY -0.01933 -0.14675 0.11242 0.05905 0.12844 177 2PZ -0.04498 0.05081 -0.21543 -0.06379 -0.01943 178 3S 0.33829 -0.02736 0.04991 -0.15634 0.13179 179 3PX 0.38649 -0.03427 -0.11483 0.00528 0.10938 180 3PY 0.05710 0.16086 -0.18462 -0.08454 -0.12279 181 3PZ -0.00659 -0.08083 0.32912 0.00449 0.04926 182 4XX -0.01964 0.00598 -0.07373 0.04060 0.00224 183 4YY -0.03569 0.02169 -0.00350 0.06419 -0.00341 184 4ZZ 0.03842 0.00235 -0.02752 -0.00578 0.00187 185 4XY -0.01738 -0.00596 0.00553 0.01221 -0.04023 186 4XZ -0.00831 0.02936 0.01715 -0.04139 -0.00379 187 4YZ 0.00036 -0.02006 -0.00113 -0.02119 0.01879 188 23 H 1S -0.00007 -0.15610 0.00007 0.00000 0.00086 189 2S 0.00014 0.13940 -0.00017 -0.00012 0.32789 106 107 108 109 110 V V V V V Eigenvalues -- 1.02297 1.02719 1.09204 1.09917 1.11414 1 1 C 1S -0.00452 -0.01302 0.00844 0.01557 -0.01728 2 2S -0.29742 -0.43553 0.29784 0.56376 -0.48822 3 2PX -0.02350 -0.00627 -0.01868 -0.08124 0.10469 4 2PY 0.00018 -0.15770 -0.03455 -0.01713 0.00860 5 2PZ -0.01075 0.05178 0.01716 0.12158 0.00908 6 3S 1.19533 1.77550 -0.82369 -1.78051 0.98504 7 3PX -0.09711 -0.19974 0.10674 0.69580 -0.27369 8 3PY 0.21639 0.73487 -0.17728 -0.14346 0.16493 9 3PZ 0.23027 0.11039 -0.03128 -0.70157 0.04996 10 4XX 0.00144 0.00942 -0.00585 -0.00602 -0.04631 11 4YY -0.00554 -0.04073 0.00474 0.09240 -0.05730 12 4ZZ -0.02816 -0.03214 0.03384 -0.01824 0.05689 13 4XY -0.00583 -0.01956 0.00350 0.08273 -0.01824 14 4XZ 0.00395 0.00928 -0.01785 -0.01965 0.02810 15 4YZ 0.01053 0.04150 -0.00539 0.01692 -0.01911 16 2 C 1S 0.00453 -0.01301 -0.00842 0.01557 -0.01728 17 2S 0.29775 -0.43490 -0.29704 0.56377 -0.48823 18 2PX 0.02356 -0.00616 0.01857 -0.08129 0.10467 19 2PY 0.00009 0.15784 -0.03453 0.01715 -0.00862 20 2PZ 0.01072 0.05169 -0.01703 0.12165 0.00910 21 3S -1.19669 1.77295 0.82144 -1.78002 0.98506 22 3PX 0.09738 -0.20040 -0.10587 0.69635 -0.27378 23 3PY 0.21664 -0.73591 -0.17718 0.14409 -0.16458 24 3PZ -0.23062 0.11102 0.03045 -0.70209 0.05020 25 4XX -0.00147 0.00944 0.00586 -0.00605 -0.04632 26 4YY 0.00560 -0.04075 -0.00462 0.09241 -0.05729 27 4ZZ 0.02818 -0.03207 -0.03388 -0.01823 0.05690 28 4XY -0.00587 0.01955 0.00339 -0.08271 0.01823 29 4XZ -0.00394 0.00923 0.01782 -0.01964 0.02810 30 4YZ 0.01053 -0.04147 -0.00544 -0.01696 0.01915 31 3 C 1S -0.01109 0.00049 -0.01214 -0.02077 -0.01136 32 2S -0.20599 0.22077 0.11699 -0.82705 0.05799 33 2PX -0.13603 0.11895 -0.05089 -0.03395 0.00560 34 2PY 0.06594 0.10435 -0.05035 0.03921 -0.11183 35 2PZ -0.01929 -0.06898 -0.05409 0.10214 -0.05831 36 3S 0.97237 -1.02804 -0.34299 2.75249 -0.53495 37 3PX 0.49702 -0.72608 -0.15989 0.40560 -0.17716 38 3PY -0.01520 -0.02846 0.36866 0.61440 0.13455 39 3PZ -0.26048 0.58269 0.38224 -0.35741 0.16081 40 4XX 0.00486 -0.01536 -0.03844 0.02454 -0.01703 41 4YY -0.01070 0.04091 0.02365 -0.02321 0.02739 42 4ZZ -0.02255 -0.01533 0.00584 -0.09210 -0.01665 43 4XY 0.00819 0.00165 -0.00932 -0.02553 0.03098 44 4XZ -0.01040 0.01618 0.02324 -0.01904 0.03534 45 4YZ -0.00528 0.00422 -0.00486 -0.02555 0.05509 46 4 C 1S -0.00743 0.00467 0.01166 0.00037 -0.01169 47 2S -0.10428 -0.35706 -0.24830 -0.10980 -0.32085 48 2PX -0.06245 0.01816 0.07774 -0.16463 0.13909 49 2PY 0.06468 0.23757 0.11580 0.08595 0.02966 50 2PZ -0.05797 -0.26387 -0.10681 -0.06421 -0.03482 51 3S 0.35252 0.97821 0.33852 0.07195 0.77628 52 3PX -0.04603 -0.02536 -0.45663 0.24314 -0.42675 53 3PY -0.19355 -0.39359 -0.34359 -0.18716 -0.19126 54 3PZ 0.15250 0.59437 0.32420 0.51693 0.12734 55 4XX -0.01655 0.01541 0.02902 -0.01053 -0.01838 56 4YY -0.00412 -0.03571 -0.02047 -0.00072 -0.04198 57 4ZZ -0.00472 -0.02520 -0.03156 -0.00565 0.00578 58 4XY -0.01190 0.11388 0.01241 0.09017 0.02995 59 4XZ 0.01824 -0.01732 -0.02205 0.02379 -0.05807 60 4YZ -0.00532 -0.01921 -0.02014 -0.04168 -0.05635 61 5 C 1S 0.00743 0.00468 -0.01165 0.00038 -0.01168 62 2S 0.10499 -0.35698 0.24845 -0.11012 -0.32053 63 2PX 0.06239 0.01829 -0.07799 -0.16457 0.13912 64 2PY 0.06500 -0.23752 0.11575 -0.08609 -0.02961 65 2PZ 0.05842 -0.26377 0.10678 -0.06435 -0.03469 66 3S -0.35467 0.97807 -0.33933 0.07239 0.77516 67 3PX 0.04610 -0.02587 0.45705 0.24262 -0.42688 68 3PY -0.19418 0.39320 -0.34365 0.18786 0.19109 69 3PZ -0.15314 0.59416 -0.32353 0.51748 0.12689 70 4XX 0.01650 0.01540 -0.02903 -0.01051 -0.01838 71 4YY 0.00420 -0.03569 0.02049 -0.00072 -0.04195 72 4ZZ 0.00479 -0.02518 0.03157 -0.00569 0.00579 73 4XY -0.01180 -0.11388 0.01233 -0.09018 -0.02997 74 4XZ -0.01821 -0.01727 0.02210 0.02377 -0.05802 75 4YZ -0.00531 0.01920 -0.02010 0.04170 0.05635 76 6 C 1S 0.01108 0.00050 0.01212 -0.02078 -0.01136 77 2S 0.20561 0.22078 -0.11800 -0.82690 0.05806 78 2PX 0.13593 0.11912 0.05082 -0.03410 0.00570 79 2PY 0.06604 -0.10439 -0.05041 -0.03904 0.11174 80 2PZ 0.01932 -0.06890 0.05420 0.10208 -0.05838 81 3S -0.97097 -1.02786 0.34658 2.75180 -0.53499 82 3PX -0.49645 -0.72612 0.16031 0.40536 -0.17722 83 3PY -0.01554 0.02885 0.36772 -0.61527 -0.13439 84 3PZ 0.26028 0.58280 -0.38250 -0.35690 0.16123 85 4XX -0.00484 -0.01534 0.03847 0.02449 -0.01703 86 4YY 0.01069 0.04088 -0.02368 -0.02315 0.02740 87 4ZZ 0.02252 -0.01530 -0.00595 -0.09212 -0.01665 88 4XY 0.00821 -0.00160 -0.00928 0.02552 -0.03095 89 4XZ 0.01036 0.01618 -0.02327 -0.01901 0.03530 90 4YZ -0.00529 -0.00422 -0.00480 0.02555 -0.05509 91 7 H 1S -0.03488 -0.04276 0.08695 -0.10254 -0.02499 92 2S -0.14767 -0.34925 0.09959 -0.10681 -0.16478 93 8 H 1S 0.03473 -0.04256 -0.08713 -0.10262 -0.02484 94 2S 0.14787 -0.34891 -0.09966 -0.10693 -0.16472 95 9 H 1S -0.03652 0.12664 0.05126 0.10746 -0.09542 96 2S -0.20909 0.00631 0.25257 -0.29653 0.19317 97 10 H 1S -0.07079 0.43348 0.29357 0.14123 0.09186 98 2S -0.09265 -1.12936 -0.88198 -0.22851 -0.75358 99 11 H 1S 0.07019 0.43343 -0.29345 0.14152 0.09177 100 2S 0.09428 -1.12931 0.88215 -0.22959 -0.75310 101 12 H 1S 0.03658 0.12660 -0.05108 0.10758 -0.09535 102 2S 0.20902 0.00638 -0.25294 -0.29609 0.19301 103 13 H 1S -0.06506 0.07383 -0.17679 -0.05064 -0.00829 104 2S 0.28566 -0.47088 0.23040 -0.38022 -0.01324 105 14 H 1S 0.06488 0.07378 0.17675 -0.05079 -0.00836 106 2S -0.28485 -0.47121 -0.23072 -0.37983 -0.01360 107 15 C 1S 0.01055 -0.00077 0.00464 0.00906 0.01456 108 2S -0.10622 0.04318 -0.08618 -0.21040 0.32955 109 2PX -0.18606 0.06322 -0.06190 -0.13891 0.16832 110 2PY 0.18761 0.06828 -0.01293 0.00779 -0.05683 111 2PZ 0.04740 -0.09589 -0.13360 0.01338 0.05962 112 3S 1.28394 -0.24104 0.37566 0.44927 -0.04741 113 3PX 0.36659 -0.03928 -0.16439 -0.21905 -0.43519 114 3PY -1.23295 -0.18470 -0.21539 -0.03762 0.33761 115 3PZ 0.10711 0.17226 1.09971 0.11846 -0.13337 116 4XX 0.01127 0.00978 -0.04106 0.05135 -0.02860 117 4YY 0.01929 -0.00785 0.00390 -0.05461 0.04734 118 4ZZ 0.02235 0.00407 0.05029 0.04401 0.02858 119 4XY 0.00689 -0.01562 0.01316 0.01727 -0.01445 120 4XZ -0.07231 -0.01524 -0.01459 0.01272 -0.00874 121 4YZ -0.00018 -0.04909 -0.00215 0.05359 0.08902 122 16 C 1S -0.01054 -0.00077 -0.00463 0.00907 0.01455 123 2S 0.10627 0.04370 0.08596 -0.21051 0.32936 124 2PX 0.18604 0.06347 0.06175 -0.13901 0.16834 125 2PY 0.18769 -0.06808 -0.01295 -0.00775 0.05676 126 2PZ -0.04729 -0.09601 0.13364 0.01324 0.05962 127 3S -1.28385 -0.24386 -0.37536 0.44946 -0.04622 128 3PX -0.36672 -0.03974 0.16417 -0.21905 -0.43571 129 3PY -1.23310 0.18300 -0.21540 0.03779 -0.33700 130 3PZ -0.10707 0.17233 -1.09956 0.11944 -0.13317 131 4XX -0.01129 0.00978 0.04116 0.05130 -0.02858 132 4YY -0.01927 -0.00786 -0.00397 -0.05462 0.04732 133 4ZZ -0.02235 0.00405 -0.05028 0.04408 0.02860 134 4XY 0.00691 0.01563 0.01313 -0.01729 0.01444 135 4XZ 0.07235 -0.01517 0.01461 0.01271 -0.00874 136 4YZ -0.00022 0.04909 -0.00220 -0.05356 -0.08902 137 17 C 1S 0.00001 -0.00105 0.00002 0.02834 -0.03483 138 2S 0.00003 0.28301 0.00039 0.55261 -0.49460 139 2PX 0.00019 -0.33932 -0.00008 -0.10045 0.03356 140 2PY 0.25317 0.00016 -0.00513 -0.00001 0.00000 141 2PZ -0.00009 0.09395 -0.00004 -0.02686 0.02141 142 3S 0.00014 -0.94487 -0.00108 -1.64840 0.76986 143 3PX -0.00055 1.00406 0.00028 0.29716 -0.20864 144 3PY -0.75486 -0.00052 -0.36819 0.00018 0.00004 145 3PZ 0.00015 -0.17182 0.00001 -0.32312 -0.47080 146 4XX -0.00007 0.12178 0.00002 0.01924 -0.10786 147 4YY -0.00002 0.04701 0.00001 0.02847 0.00343 148 4ZZ 0.00010 -0.11867 0.00002 0.01476 -0.03329 149 4XY 0.00348 0.00000 -0.14957 0.00009 -0.00001 150 4XZ 0.00003 -0.04052 0.00003 0.05229 0.15562 151 4YZ -0.10162 -0.00007 -0.05857 0.00004 -0.00004 152 18 H 1S -0.07743 -0.00179 -0.24488 0.08694 -0.02624 153 2S -0.14390 0.16850 -0.29751 -0.04623 -0.02367 154 19 H 1S 0.00033 -0.47991 0.00007 0.10624 -0.03800 155 2S -0.00055 1.02057 0.00021 0.55774 0.19710 156 20 H 1S 0.07752 -0.00169 0.24497 0.08665 -0.02626 157 2S 0.14376 0.16834 0.29756 -0.04637 -0.02374 158 21 O 1S -0.00630 -0.00082 -0.00160 0.00676 0.01301 159 2S -0.45985 -0.12947 0.00513 0.07720 0.21749 160 2PX 0.26721 0.05565 0.34306 0.03128 -0.07800 161 2PY -0.37367 -0.06642 0.25194 -0.11446 0.13252 162 2PZ 0.03931 0.06605 0.26375 -0.31539 -0.41537 163 3S 1.13267 0.11697 -0.18406 -0.24673 -0.75774 164 3PX -0.45524 -0.15979 -0.71518 -0.24728 0.11886 165 3PY 0.65944 0.21024 -0.38782 0.20270 -0.16376 166 3PZ -0.00463 -0.18297 -0.30448 0.62066 0.72920 167 4XX -0.12942 -0.07383 0.09947 0.01284 0.14785 168 4YY -0.09188 -0.03567 -0.04616 0.03109 -0.03221 169 4ZZ -0.21128 -0.01692 -0.04754 0.00746 0.08805 170 4XY -0.01512 -0.05144 0.01392 0.00649 0.04816 171 4XZ 0.00424 0.00418 0.06624 -0.02080 -0.00927 172 4YZ 0.01383 -0.04611 -0.00117 0.01465 0.02440 173 22 O 1S 0.00630 -0.00080 0.00160 0.00675 0.01302 174 2S 0.46002 -0.12886 -0.00510 0.07713 0.21747 175 2PX -0.26731 0.05532 -0.34296 0.03170 -0.07809 176 2PY -0.37366 0.06602 0.25206 0.11414 -0.13252 177 2PZ -0.03936 0.06597 -0.26401 -0.31507 -0.41558 178 3S -1.13276 0.11553 0.18402 -0.24662 -0.75793 179 3PX 0.45544 -0.15922 0.71479 -0.24805 0.11886 180 3PY 0.65956 -0.20953 -0.38803 -0.20215 0.16371 181 3PZ 0.00481 -0.18297 0.30501 0.62024 0.72962 182 4XX 0.12950 -0.07364 -0.09951 0.01293 0.14780 183 4YY 0.09193 -0.03552 0.04620 0.03100 -0.03221 184 4ZZ 0.21130 -0.01668 0.04754 0.00738 0.08809 185 4XY -0.01521 0.05143 0.01391 -0.00651 -0.04815 186 4XZ -0.00425 0.00414 -0.06627 -0.02072 -0.00926 187 4YZ 0.01380 0.04611 -0.00119 -0.01466 -0.02438 188 23 H 1S 0.00000 0.03417 0.00008 0.10068 -0.05043 189 2S -0.00023 0.62619 0.00038 0.47055 -0.32782 111 112 113 114 115 V V V V V Eigenvalues -- 1.14919 1.15181 1.18938 1.20406 1.25130 1 1 C 1S -0.00257 0.00062 -0.00168 0.00952 -0.04030 2 2S -0.01221 0.04039 -0.18482 0.35398 -0.90569 3 2PX 0.00654 0.01642 -0.00058 -0.08112 0.03392 4 2PY 0.05874 0.07551 0.04395 -0.07628 0.00016 5 2PZ -0.05676 -0.02493 0.05181 0.11857 0.15854 6 3S -0.39072 -0.43605 0.02601 0.07353 3.44763 7 3PX -0.62417 -0.04969 -0.10612 0.45824 0.04326 8 3PY -0.22561 -0.32295 -0.42587 -0.85428 -0.19823 9 3PZ 1.03964 0.08626 0.14556 -0.27891 -0.77025 10 4XX -0.05806 0.02309 -0.00630 0.02537 -0.04051 11 4YY 0.00412 -0.00960 -0.02824 0.01240 -0.01614 12 4ZZ 0.06677 -0.00567 0.02312 0.00043 -0.03164 13 4XY 0.03513 -0.01180 -0.11161 -0.02839 -0.06144 14 4XZ 0.01239 0.00409 -0.00683 -0.05169 0.07663 15 4YZ -0.05343 -0.04280 -0.12668 -0.00006 0.01151 16 2 C 1S 0.00256 0.00063 -0.00169 -0.00953 0.04029 17 2S 0.01185 0.04066 -0.18512 -0.35403 0.90542 18 2PX -0.00652 0.01634 -0.00054 0.08119 -0.03381 19 2PY 0.05896 -0.07536 -0.04395 -0.07635 0.00008 20 2PZ 0.05679 -0.02471 0.05181 -0.11860 -0.15863 21 3S 0.39269 -0.43559 0.02658 -0.07347 -3.44701 22 3PX 0.62404 -0.04774 -0.10622 -0.45842 -0.04357 23 3PY -0.22698 0.32298 0.42540 -0.85419 -0.19812 24 3PZ -1.03975 0.08337 0.14539 0.27915 0.77057 25 4XX 0.05801 0.02323 -0.00629 -0.02532 0.04055 26 4YY -0.00415 -0.00959 -0.02823 -0.01241 0.01610 27 4ZZ -0.06674 -0.00584 0.02307 -0.00046 0.03164 28 4XY 0.03511 0.01188 0.11160 -0.02842 -0.06147 29 4XZ -0.01238 0.00405 -0.00681 0.05171 -0.07658 30 4YZ -0.05354 0.04267 0.12668 -0.00007 0.01154 31 3 C 1S -0.00787 0.00317 0.00507 0.02078 -0.00100 32 2S 0.40009 0.27330 0.07653 0.20107 -0.26963 33 2PX 0.03907 -0.16544 0.02941 -0.02841 -0.02083 34 2PY 0.29258 -0.05565 0.10080 -0.33620 -0.05190 35 2PZ -0.14153 0.01237 0.08605 -0.02005 0.06976 36 3S 0.28179 -0.38175 -0.77919 -1.58176 0.88749 37 3PX 0.01147 0.43449 0.16962 0.24596 0.56021 38 3PY -0.60632 0.03520 -0.87150 1.77726 0.14241 39 3PZ 0.63209 -0.26735 -0.95481 0.38291 -0.33109 40 4XX -0.02635 -0.03281 -0.05379 -0.00358 0.04302 41 4YY 0.02251 0.01588 -0.01819 0.13685 0.00397 42 4ZZ 0.02464 0.04212 0.06159 -0.08046 -0.04662 43 4XY -0.04112 -0.01490 0.01870 -0.05776 -0.05132 44 4XZ -0.10567 -0.00362 -0.00812 0.01917 -0.02171 45 4YZ -0.03878 0.01699 -0.00909 0.02210 -0.07807 46 4 C 1S 0.02843 0.00262 -0.03866 0.01355 0.01253 47 2S 0.38603 0.05455 -0.80677 0.18742 0.28745 48 2PX 0.08588 -0.01437 0.11810 0.00187 0.15127 49 2PY -0.01174 0.04194 -0.04723 -0.04684 -0.01432 50 2PZ 0.12800 -0.10674 0.03618 0.16526 0.03514 51 3S -1.27924 0.35364 2.26008 -1.55262 -0.92150 52 3PX -0.42728 -0.06829 -0.05005 -0.38255 -0.81741 53 3PY 0.53833 -0.16541 -0.30012 -1.06554 -0.24196 54 3PZ -0.56725 0.04875 -0.52350 -0.43450 -0.39178 55 4XX -0.01100 -0.00150 0.00530 -0.00939 -0.00438 56 4YY 0.01728 -0.01418 -0.07305 -0.01428 0.01318 57 4ZZ 0.05085 0.02494 -0.05729 0.03755 0.02256 58 4XY -0.00168 -0.00978 -0.06082 0.00512 -0.00761 59 4XZ 0.06514 -0.04521 0.00096 0.04319 0.09963 60 4YZ 0.03494 0.00109 0.08695 -0.06302 0.00477 61 5 C 1S -0.02843 0.00255 -0.03867 -0.01353 -0.01250 62 2S -0.38615 0.05369 -0.80688 -0.18699 -0.28701 63 2PX -0.08577 -0.01458 0.11810 -0.00190 -0.15106 64 2PY -0.01168 -0.04195 0.04722 -0.04690 -0.01428 65 2PZ -0.12775 -0.10698 0.03610 -0.16534 -0.03509 66 3S 1.27818 0.35611 2.26090 1.55156 0.91974 67 3PX 0.42717 -0.06734 -0.04993 0.38247 0.81695 68 3PY 0.53799 0.16689 0.29973 -1.06566 -0.24251 69 3PZ 0.56720 0.05003 -0.52347 0.43502 0.39197 70 4XX 0.01101 -0.00147 0.00531 0.00943 0.00451 71 4YY -0.01723 -0.01423 -0.07308 0.01429 -0.01314 72 4ZZ -0.05093 0.02482 -0.05728 -0.03752 -0.02264 73 4XY -0.00172 0.00977 0.06083 0.00513 -0.00750 74 4XZ -0.06506 -0.04536 0.00094 -0.04323 -0.09964 75 4YZ 0.03497 -0.00098 -0.08696 -0.06299 0.00480 76 6 C 1S 0.00786 0.00320 0.00507 -0.02079 0.00097 77 2S -0.40055 0.27241 0.07638 -0.20108 0.26925 78 2PX -0.03868 -0.16545 0.02942 0.02837 0.02097 79 2PY 0.29256 0.05648 -0.10087 -0.33611 -0.05187 80 2PZ 0.14134 0.01265 0.08611 0.02007 -0.06980 81 3S -0.28154 -0.38332 -0.77854 1.58207 -0.88652 82 3PX -0.01276 0.43415 0.16986 -0.24594 -0.56082 83 3PY -0.60662 -0.03727 0.87193 1.77692 0.14270 84 3PZ -0.63074 -0.26838 -0.95534 -0.38284 0.33178 85 4XX 0.02639 -0.03276 -0.05378 0.00353 -0.04306 86 4YY -0.02252 0.01586 -0.01824 -0.13682 -0.00404 87 4ZZ -0.02471 0.04205 0.06161 0.08048 0.04671 88 4XY -0.04116 0.01483 -0.01872 -0.05775 -0.05132 89 4XZ 0.10570 -0.00334 -0.00811 -0.01913 0.02181 90 4YZ -0.03877 -0.01708 0.00912 0.02216 -0.07803 91 7 H 1S 0.39921 0.07368 0.14162 0.05171 -0.37774 92 2S 0.39235 0.13829 -0.02449 -0.02713 -0.65740 93 8 H 1S -0.39948 0.07275 0.14150 -0.05173 0.37773 94 2S -0.39277 0.13731 -0.02465 0.02726 0.65755 95 9 H 1S -0.09791 -0.04752 -0.13570 0.54272 -0.05601 96 2S -0.29737 0.20055 -0.30652 0.82820 -0.06672 97 10 H 1S -0.00111 0.08624 -0.10656 -0.14351 -0.08679 98 2S 0.46160 -0.24046 -0.36889 0.08249 0.02828 99 11 H 1S 0.00096 0.08619 -0.10659 0.14367 0.08695 100 2S -0.46133 -0.24150 -0.36892 -0.08247 -0.02826 101 12 H 1S 0.09804 -0.04708 -0.13589 -0.54275 0.05580 102 2S 0.29715 0.20155 -0.30683 -0.82807 0.06661 103 13 H 1S -0.25532 0.04386 -0.13647 -0.08293 -0.18548 104 2S -0.49793 -0.06760 -0.13541 -0.20963 -0.35715 105 14 H 1S 0.25526 0.04446 -0.13644 0.08304 0.18561 106 2S 0.49818 -0.06649 -0.13533 0.20967 0.35762 107 15 C 1S -0.00045 -0.02009 -0.00437 0.00221 0.00741 108 2S -0.58308 -0.13844 0.00691 0.10256 0.25544 109 2PX -0.10247 0.04475 -0.03918 0.09915 0.16324 110 2PY 0.09993 0.07467 0.06242 0.13992 -0.04364 111 2PZ -0.10551 -0.14708 0.11896 0.07882 -0.13900 112 3S 2.40268 -0.24527 0.10786 0.94442 -0.57670 113 3PX -0.78422 0.10026 -0.27648 -0.81510 -1.00126 114 3PY -1.00196 -0.32118 -0.36070 -0.65038 0.10636 115 3PZ 0.95193 0.09113 0.12064 0.13834 1.11298 116 4XX 0.01192 -0.09082 -0.08401 0.02727 -0.08939 117 4YY 0.00072 -0.00652 -0.02582 0.00739 0.00789 118 4ZZ 0.01226 0.04742 0.10279 0.02349 0.11845 119 4XY 0.00277 0.10439 -0.12498 0.01386 -0.00727 120 4XZ 0.01113 -0.03151 0.02072 -0.05658 -0.02442 121 4YZ -0.00622 0.00928 -0.02989 0.01881 -0.03739 122 16 C 1S 0.00050 -0.02009 -0.00437 -0.00222 -0.00739 123 2S 0.58363 -0.13689 0.00703 -0.10251 -0.25512 124 2PX 0.10250 0.04508 -0.03914 -0.09906 -0.16311 125 2PY 0.10016 -0.07451 -0.06234 0.13991 -0.04372 126 2PZ 0.10588 -0.14679 0.11896 -0.07895 0.13908 127 3S -2.40221 -0.25078 0.10700 -0.94457 0.57640 128 3PX 0.78390 0.10167 -0.27624 0.81506 1.00068 129 3PY -1.00309 0.31897 0.36039 -0.65051 0.10641 130 3PZ -0.95208 0.08908 0.12044 -0.13819 -1.11287 131 4XX -0.01173 -0.09083 -0.08402 -0.02725 0.08957 132 4YY -0.00066 -0.00653 -0.02580 -0.00737 -0.00792 133 4ZZ -0.01239 0.04741 0.10277 -0.02353 -0.11849 134 4XY 0.00301 -0.10438 0.12500 0.01381 -0.00744 135 4XZ -0.01107 -0.03156 0.02073 0.05656 0.02437 136 4YZ -0.00622 -0.00929 0.02992 0.01880 -0.03741 137 17 C 1S -0.00004 0.02226 0.04282 0.00000 0.00003 138 2S -0.00057 0.30698 0.74515 -0.00010 0.00052 139 2PX 0.00005 -0.06255 0.28986 -0.00006 0.00000 140 2PY -0.03737 -0.00004 0.00000 0.00613 -0.05638 141 2PZ -0.00021 0.17962 -0.02063 0.00004 -0.00001 142 3S 0.00104 -0.52648 -1.16913 0.00012 -0.00153 143 3PX 0.00059 -0.47141 -0.38994 -0.00007 0.00001 144 3PY -0.44461 -0.00043 -0.00028 -0.60836 -0.11047 145 3PZ 0.00090 -0.72201 -0.40985 -0.00006 0.00014 146 4XX -0.00003 0.00525 -0.00708 -0.00002 0.00003 147 4YY 0.00006 -0.04345 0.11032 -0.00002 -0.00004 148 4ZZ -0.00020 0.15071 0.01010 0.00003 0.00005 149 4XY -0.00381 -0.00003 -0.00001 -0.01964 -0.07459 150 4XZ 0.00027 -0.20513 -0.00392 -0.00003 -0.00003 151 4YZ 0.07035 0.00008 0.00001 0.06266 -0.01610 152 18 H 1S -0.19154 -0.04897 0.24742 -0.01463 -0.33503 153 2S -0.20027 0.18461 -0.10089 -0.16675 -0.34001 154 19 H 1S -0.00008 0.03261 0.16180 0.00000 0.00015 155 2S -0.00079 0.59775 0.58143 0.00000 0.00013 156 20 H 1S 0.19160 -0.04853 0.24745 0.01452 0.33511 157 2S 0.19987 0.18491 -0.10083 0.16694 0.34031 158 21 O 1S 0.00271 -0.01386 0.01444 0.00266 0.00396 159 2S -0.06906 -0.27703 0.18828 0.02839 0.01551 160 2PX 0.01807 -0.42861 0.05386 0.14117 -0.02058 161 2PY 0.03335 -0.16118 -0.23453 -0.02796 0.10506 162 2PZ -0.25388 -0.11362 0.00034 -0.24966 -0.09664 163 3S -0.37950 0.66704 -0.37346 -0.15456 -0.48062 164 3PX -0.38236 0.80319 -0.10768 -0.46113 -0.17396 165 3PY 0.01368 0.27365 0.47978 0.08491 -0.17033 166 3PZ 0.59729 0.13723 0.11916 0.65357 0.22198 167 4XX -0.03577 -0.09327 0.09064 -0.00384 0.08650 168 4YY -0.04328 0.04852 0.04909 0.00813 -0.01456 169 4ZZ 0.01551 -0.19995 0.00773 0.00424 -0.05326 170 4XY 0.00150 0.01901 0.01804 -0.03715 0.00453 171 4XZ 0.05750 0.05030 -0.05267 -0.02289 0.06194 172 4YZ 0.00735 0.05362 -0.06413 0.03458 -0.00266 173 22 O 1S -0.00267 -0.01387 0.01444 -0.00266 -0.00398 174 2S 0.06975 -0.27683 0.18838 -0.02851 -0.01553 175 2PX -0.01710 -0.42862 0.05376 -0.14140 0.02082 176 2PY 0.03292 0.16129 0.23455 -0.02796 0.10518 177 2PZ 0.25403 -0.11322 0.00042 0.24950 0.09644 178 3S 0.37769 0.66775 -0.37365 0.15475 0.48110 179 3PX 0.38058 0.80387 -0.10734 0.46155 0.17336 180 3PY 0.01434 -0.27371 -0.47981 0.08486 -0.17041 181 3PZ -0.59746 0.13625 0.11889 -0.65331 -0.22138 182 4XX 0.03603 -0.09321 0.09066 0.00377 -0.08663 183 4YY 0.04314 0.04864 0.04915 -0.00810 0.01470 184 4ZZ -0.01501 -0.19995 0.00774 -0.00430 0.05316 185 4XY 0.00152 -0.01897 -0.01807 -0.03718 0.00458 186 4XZ -0.05761 0.05015 -0.05268 0.02293 -0.06200 187 4YZ 0.00745 -0.05366 0.06414 0.03450 -0.00275 188 23 H 1S 0.00026 -0.23457 0.17324 -0.00008 0.00015 189 2S -0.00011 0.03986 -0.11232 0.00001 0.00028 116 117 118 119 120 V V V V V Eigenvalues -- 1.26444 1.36727 1.37043 1.39834 1.42716 1 1 C 1S 0.01226 0.00331 -0.02931 -0.00467 0.01975 2 2S 0.34797 0.08711 -0.56133 -0.12290 0.40287 3 2PX -0.10634 -0.06349 0.03722 -0.02797 -0.00537 4 2PY -0.08202 -0.00678 -0.01957 0.06945 0.02602 5 2PZ 0.10529 0.03892 -0.07475 -0.05082 0.09540 6 3S -0.62552 -0.21493 1.90520 0.03522 -2.72076 7 3PX 0.43446 0.22944 -0.59537 -0.29016 0.90094 8 3PY 0.20056 0.02417 -0.40947 -0.41267 1.27711 9 3PZ -0.40512 -0.17326 0.25586 0.39810 -1.30263 10 4XX -0.00592 -0.15175 -0.12152 -0.19814 0.08203 11 4YY 0.06995 0.04890 -0.00221 -0.04168 -0.00145 12 4ZZ -0.05184 0.09874 0.07759 0.22881 -0.07083 13 4XY -0.00337 0.04171 0.00477 0.02397 0.01594 14 4XZ -0.04863 -0.05838 0.05472 0.06705 0.00708 15 4YZ 0.01371 0.05323 0.02866 0.11104 0.01245 16 2 C 1S 0.01230 0.00324 0.02932 -0.00469 -0.01976 17 2S 0.34889 0.08573 0.56148 -0.12322 -0.40276 18 2PX -0.10634 -0.06340 -0.03736 -0.02796 0.00539 19 2PY 0.08202 0.00683 -0.01963 -0.06944 0.02613 20 2PZ 0.10509 0.03870 0.07478 -0.05089 -0.09531 21 3S -0.62943 -0.20959 -1.90614 0.03654 2.72125 22 3PX 0.43444 0.22754 0.59566 -0.29056 -0.90064 23 3PY -0.20099 -0.02306 -0.40900 0.41334 1.27659 24 3PZ -0.40429 -0.17184 -0.25588 0.39849 1.30198 25 4XX -0.00587 -0.15200 0.12110 -0.19822 -0.08181 26 4YY 0.06996 0.04888 0.00230 -0.04170 0.00146 27 4ZZ -0.05181 0.09892 -0.07727 0.22889 0.07062 28 4XY 0.00330 -0.04170 0.00466 -0.02395 0.01595 29 4XZ -0.04870 -0.05829 -0.05480 0.06705 -0.00710 30 4YZ -0.01372 -0.05327 0.02853 -0.11102 0.01252 31 3 C 1S 0.02392 -0.00358 0.00677 0.03051 0.00200 32 2S 0.22068 -0.04052 0.01110 0.38699 0.13178 33 2PX -0.09521 -0.00169 0.04840 -0.08856 -0.04696 34 2PY -0.00775 -0.08484 0.06382 0.07729 0.07158 35 2PZ 0.04007 0.00421 0.04337 0.00874 0.01713 36 3S -0.72275 -0.20013 0.47705 -1.03766 -1.49113 37 3PX 0.49299 0.09154 -0.14287 0.30275 -0.17430 38 3PY 0.42594 0.06664 -0.29314 -0.47517 -1.33456 39 3PZ -0.58914 -0.42106 -0.46520 -0.24962 -0.28027 40 4XX -0.00537 0.08815 -0.09559 0.19322 0.03472 41 4YY 0.06299 0.05500 -0.02959 -0.05784 -0.06528 42 4ZZ -0.04325 -0.15738 0.12079 -0.07231 -0.00174 43 4XY -0.00121 0.05285 0.03348 0.04495 0.05950 44 4XZ -0.07344 -0.05176 0.01896 0.00089 -0.01863 45 4YZ 0.00016 0.09289 -0.07954 0.16041 0.08206 46 4 C 1S -0.04202 -0.03921 -0.02435 0.00602 -0.02058 47 2S -0.63838 -0.61911 -0.27412 0.37943 -0.23051 48 2PX -0.18512 0.11456 -0.14682 0.00631 0.08337 49 2PY 0.01356 -0.10163 0.05210 0.06499 0.01099 50 2PZ 0.00068 0.20117 -0.08257 -0.15534 -0.03380 51 3S 1.87458 1.34415 1.31627 0.00552 1.59075 52 3PX 0.37773 -0.22952 0.85112 0.05282 -0.28447 53 3PY -0.53905 -0.18670 0.30515 -0.18206 0.32755 54 3PZ -0.11699 -0.40870 0.29431 -0.02061 -0.36394 55 4XX -0.07912 -0.08733 0.02623 -0.06995 -0.05211 56 4YY -0.04832 -0.05729 0.01099 0.00786 0.00258 57 4ZZ 0.01809 0.07261 -0.07471 0.09478 0.03753 58 4XY 0.09061 0.07423 -0.04395 0.07225 0.02512 59 4XZ 0.00982 0.00445 -0.08840 -0.00125 0.00854 60 4YZ 0.01384 -0.13577 0.04098 -0.00584 0.02393 61 5 C 1S -0.04204 -0.03926 0.02428 0.00601 0.02058 62 2S -0.63875 -0.61960 0.27317 0.37924 0.23042 63 2PX -0.18526 0.11423 0.14708 0.00615 -0.08346 64 2PY -0.01357 0.10157 0.05228 -0.06505 0.01100 65 2PZ 0.00060 0.20102 0.08289 -0.15539 0.03387 66 3S 1.87607 1.34618 -1.31369 0.00622 -1.59123 67 3PX 0.37856 -0.22751 -0.85159 0.05357 0.28461 68 3PY 0.53849 0.18586 0.30554 0.18173 0.32750 69 3PZ -0.11657 -0.40781 -0.29528 -0.02023 0.36410 70 4XX -0.07913 -0.08724 -0.02650 -0.06992 0.05224 71 4YY -0.04833 -0.05722 -0.01108 0.00788 -0.00257 72 4ZZ 0.01808 0.07237 0.07495 0.09470 -0.03767 73 4XY -0.09061 -0.07414 -0.04421 -0.07221 0.02533 74 4XZ 0.00971 0.00429 0.08847 -0.00135 -0.00865 75 4YZ -0.01385 0.13569 0.04123 0.00582 0.02396 76 6 C 1S 0.02392 -0.00358 -0.00678 0.03050 -0.00200 77 2S 0.22104 -0.04092 -0.01113 0.38697 -0.13183 78 2PX -0.09520 -0.00148 -0.04845 -0.08858 0.04701 79 2PY 0.00765 0.08468 0.06390 -0.07732 0.07166 80 2PZ 0.03998 0.00431 -0.04332 0.00873 -0.01718 81 3S -0.72379 -0.19723 -0.47732 -1.03703 1.49120 82 3PX 0.49233 0.09123 0.14337 0.30261 0.17377 83 3PY -0.42551 -0.06652 -0.29264 0.47506 -1.33537 84 3PZ -0.58869 -0.42201 0.46404 -0.24974 0.28105 85 4XX -0.00540 0.08798 0.09591 0.19312 -0.03491 86 4YY 0.06297 0.05488 0.02962 -0.05790 0.06534 87 4ZZ -0.04318 -0.15712 -0.12116 -0.07217 0.00186 88 4XY 0.00114 -0.05294 0.03338 -0.04506 0.05949 89 4XZ -0.07342 -0.05172 -0.01914 0.00091 0.01873 90 4YZ -0.00025 -0.09272 -0.07984 -0.16037 0.08217 91 7 H 1S -0.06935 -0.04125 -0.01281 0.19102 -0.23649 92 2S -0.22138 -0.14764 0.04580 0.24122 -0.43845 93 8 H 1S -0.06896 -0.04116 0.01292 0.19110 0.23625 94 2S -0.22067 -0.14728 -0.04585 0.24139 0.43812 95 9 H 1S 0.24026 -0.07978 -0.12327 0.04830 -0.16489 96 2S 0.14687 0.05395 -0.12090 -0.05559 -0.34024 97 10 H 1S -0.15634 -0.17623 0.07076 -0.03537 -0.13076 98 2S -0.12877 -0.30993 0.06168 0.14666 -0.17723 99 11 H 1S -0.15628 -0.17600 -0.07111 -0.03530 0.13078 100 2S -0.12886 -0.30966 -0.06220 0.14676 0.17733 101 12 H 1S 0.24023 -0.08006 0.12301 0.04824 0.16503 102 2S 0.14682 0.05357 0.12080 -0.05562 0.34059 103 13 H 1S -0.17113 -0.21658 0.17214 0.02044 0.00121 104 2S -0.47095 0.11112 0.39306 0.00442 -0.05614 105 14 H 1S -0.17093 -0.21618 -0.17253 0.02055 -0.00121 106 2S -0.47056 0.11194 -0.39277 0.00478 0.05606 107 15 C 1S -0.01131 0.01606 0.02508 -0.02890 -0.00965 108 2S -0.31830 0.38170 0.34989 -0.50975 -0.36810 109 2PX -0.13204 0.07668 0.03623 -0.15008 -0.07934 110 2PY -0.11102 -0.03976 -0.00263 0.04249 -0.06979 111 2PZ 0.01297 0.17787 0.08793 -0.10669 0.00326 112 3S 0.36066 -0.57673 -1.52909 1.15188 1.28206 113 3PX 0.44513 0.20700 -0.41935 -0.05036 -0.35582 114 3PY 0.23810 0.11023 1.91706 0.10737 0.34138 115 3PZ -0.24792 -0.51277 -0.14096 0.49911 -0.18126 116 4XX -0.14383 -0.02781 0.15321 -0.13948 0.01152 117 4YY 0.02601 0.05753 -0.01369 -0.09253 -0.00072 118 4ZZ 0.02884 -0.01611 -0.08836 0.22981 0.00603 119 4XY -0.12682 0.24441 -0.03335 -0.07505 -0.01104 120 4XZ 0.04358 -0.17096 -0.07183 0.01107 0.02501 121 4YZ 0.00765 0.10528 0.00052 0.09736 0.09730 122 16 C 1S -0.01132 0.01610 -0.02505 -0.02890 0.00967 123 2S -0.31858 0.38237 -0.34932 -0.50956 0.36828 124 2PX -0.13218 0.07676 -0.03616 -0.15007 0.07938 125 2PY 0.11100 0.03983 -0.00261 -0.04251 -0.06975 126 2PZ 0.01311 0.17804 -0.08764 -0.10662 -0.00325 127 3S 0.36130 -0.57990 1.52830 1.15117 -1.28225 128 3PX 0.44607 0.20653 0.41976 -0.05033 0.35588 129 3PY -0.23807 -0.11430 1.91690 -0.10788 0.34128 130 3PZ -0.24898 -0.51327 0.13983 0.49918 0.18115 131 4XX -0.14373 -0.02756 -0.15333 -0.13934 -0.01157 132 4YY 0.02601 0.05746 0.01377 -0.09255 0.00076 133 4ZZ 0.02870 -0.01621 0.08842 0.22972 -0.00601 134 4XY 0.12683 -0.24438 -0.03376 0.07507 -0.01116 135 4XZ 0.04358 -0.17108 0.07149 0.01103 -0.02503 136 4YZ -0.00767 -0.10530 0.00028 -0.09724 0.09726 137 17 C 1S -0.05234 -0.00937 0.00000 0.02837 0.00000 138 2S -0.82028 0.04644 0.00009 0.32665 0.00000 139 2PX 0.05179 -0.02877 -0.00003 0.04113 -0.00001 140 2PY -0.00004 0.00019 -0.17748 0.00001 -0.06184 141 2PZ 0.00193 0.03011 0.00005 0.01053 0.00000 142 3S 2.59753 -0.03905 -0.00018 -1.08480 -0.00006 143 3PX -0.02763 0.30914 0.00022 -0.26521 0.00006 144 3PY -0.00017 0.00100 -0.98905 0.00006 -0.27319 145 3PZ -0.30562 0.12323 0.00018 0.05756 0.00013 146 4XX -0.08376 0.07476 0.00009 0.08339 0.00001 147 4YY 0.10593 -0.07448 -0.00005 -0.00379 -0.00005 148 4ZZ -0.08508 -0.01018 -0.00004 -0.05407 0.00004 149 4XY -0.00006 0.00008 -0.06744 -0.00010 -0.36238 150 4XZ 0.07623 -0.12740 -0.00012 0.04479 0.00002 151 4YZ -0.00004 -0.00014 0.16920 -0.00012 -0.29045 152 18 H 1S -0.00543 -0.04472 0.14537 -0.04199 0.15830 153 2S -0.37768 -0.19601 0.29856 -0.02654 0.29765 154 19 H 1S -0.24447 -0.12868 -0.00010 0.14251 -0.00001 155 2S -0.15183 0.08178 0.00012 0.16880 -0.00005 156 20 H 1S -0.00510 -0.04439 -0.14548 -0.04196 -0.15832 157 2S -0.37732 -0.19528 -0.29892 -0.02651 -0.29766 158 21 O 1S 0.01455 -0.01718 -0.00042 0.01508 0.01365 159 2S 0.05289 -0.18687 0.11836 0.14218 0.27646 160 2PX -0.21548 0.03712 0.30955 0.07776 0.05467 161 2PY 0.04584 -0.02621 0.10734 0.03037 -0.02990 162 2PZ 0.11003 0.11066 -0.23783 -0.01677 -0.19768 163 3S -0.51415 0.73199 -0.07604 -0.51148 -0.78428 164 3PX 0.58260 0.03081 -0.94746 -0.49750 -0.27280 165 3PY 0.07591 -0.04170 -0.50157 -0.07310 0.00132 166 3PZ -0.39573 -0.27997 0.85893 0.18069 0.65035 167 4XX 0.11652 -0.05533 -0.01965 0.19823 0.23038 168 4YY -0.11176 0.05184 -0.03172 0.00863 0.05921 169 4ZZ 0.09463 -0.18564 0.12794 -0.06390 -0.07438 170 4XY 0.06692 -0.08974 -0.06619 -0.06217 0.20147 171 4XZ 0.02395 0.00091 -0.10039 0.04661 -0.06393 172 4YZ -0.07714 0.01145 0.05883 -0.12319 0.19169 173 22 O 1S 0.01455 -0.01719 0.00039 0.01508 -0.01366 174 2S 0.05297 -0.18685 -0.11869 0.14232 -0.27649 175 2PX -0.21550 0.03769 -0.30949 0.07788 -0.05460 176 2PY -0.04569 0.02597 0.10741 -0.03038 -0.02988 177 2PZ 0.11017 0.11021 0.23804 -0.01673 0.19769 178 3S -0.51396 0.73243 0.07731 -0.51170 0.78448 179 3PX 0.58287 0.02905 0.94741 -0.49780 0.27268 180 3PY -0.07625 0.04281 -0.50163 0.07318 0.00133 181 3PZ -0.39602 -0.27837 -0.85935 0.18068 -0.65040 182 4XX 0.11641 -0.05536 0.01960 0.19809 -0.23034 183 4YY -0.11168 0.05169 0.03184 0.00871 -0.05917 184 4ZZ 0.09472 -0.18548 -0.12835 -0.06374 0.07425 185 4XY -0.06692 0.08987 -0.06597 0.06229 0.20152 186 4XZ 0.02389 0.00076 0.10043 0.04653 0.06393 187 4YZ 0.07720 -0.01161 0.05882 0.12323 0.19172 188 23 H 1S -0.23101 0.05445 0.00004 0.04470 0.00002 189 2S -0.48246 0.12573 0.00011 -0.00428 0.00003 121 122 123 124 125 V V V V V Eigenvalues -- 1.43217 1.43861 1.47573 1.49205 1.52644 1 1 C 1S -0.00002 0.03416 0.00420 0.00386 0.00339 2 2S -0.06279 0.63067 -0.15341 0.09950 -0.13746 3 2PX -0.05039 -0.00837 0.08893 -0.03793 0.19638 4 2PY 0.06094 -0.00136 0.08897 -0.00140 0.07034 5 2PZ -0.08100 0.14279 -0.10384 0.05477 -0.03981 6 3S -0.34710 -4.15934 -0.46607 -1.29877 -0.48108 7 3PX -0.08234 1.46005 -0.15026 0.99554 -0.17980 8 3PY -0.49811 2.49196 -0.53942 -0.16338 -0.59505 9 3PZ 0.27558 -2.11041 0.14303 -1.13942 0.31864 10 4XX -0.21140 0.12320 0.07420 -0.14257 0.17057 11 4YY 0.00846 -0.00994 0.00936 0.01634 -0.07034 12 4ZZ 0.16899 -0.11267 -0.07814 0.12412 -0.07495 13 4XY -0.03946 0.01259 -0.09514 -0.01621 0.42476 14 4XZ -0.00113 -0.00791 0.00434 0.04654 -0.09821 15 4YZ 0.03374 0.02771 -0.17962 0.03400 0.26611 16 2 C 1S -0.00001 -0.03416 0.00418 -0.00385 0.00338 17 2S -0.06272 -0.63059 -0.15389 -0.09960 -0.13765 18 2PX -0.05038 0.00824 0.08890 0.03804 0.19639 19 2PY -0.06092 -0.00131 -0.08897 -0.00150 -0.07037 20 2PZ -0.08099 -0.14278 -0.10394 -0.05488 -0.03982 21 3S -0.34765 4.15953 -0.46367 1.29802 -0.48017 22 3PX -0.08210 -1.45975 -0.15063 -0.99567 -0.17997 23 3PY 0.49757 2.49214 0.54187 -0.16252 0.59581 24 3PZ 0.27519 2.10999 0.14381 1.13954 0.31890 25 4XX -0.21138 -0.12341 0.07395 0.14266 0.17047 26 4YY 0.00844 0.00995 0.00942 -0.01634 -0.07035 27 4ZZ 0.16897 0.11284 -0.07795 -0.12419 -0.07484 28 4XY 0.03948 0.01264 0.09517 -0.01623 -0.42478 29 4XZ -0.00115 0.00795 0.00441 -0.04651 -0.09815 30 4YZ -0.03373 0.02761 0.17959 0.03412 -0.26609 31 3 C 1S -0.00100 0.00079 -0.03065 0.03112 -0.00606 32 2S 0.01667 0.20874 -0.35391 0.64114 0.04296 33 2PX -0.05025 -0.19420 0.06777 -0.11832 0.00941 34 2PY 0.07920 0.06678 0.03659 0.04197 0.03942 35 2PZ -0.00587 0.09645 0.03731 -0.03268 0.02639 36 3S -0.02370 -2.13556 1.31333 -2.40570 -0.17910 37 3PX 0.27400 0.16790 0.12661 -0.12796 0.23800 38 3PY -0.49513 -1.88313 -0.33280 -0.76082 -0.54551 39 3PZ -0.38748 -0.68768 0.03762 0.54790 -0.83984 40 4XX 0.14757 0.03039 -0.03512 -0.20763 0.05013 41 4YY -0.04498 -0.07769 0.03724 0.07436 0.00714 42 4ZZ -0.11624 0.00315 -0.03377 0.14442 -0.06455 43 4XY -0.01041 0.03750 -0.25405 -0.00266 -0.01540 44 4XZ -0.10680 -0.01952 -0.18623 0.00467 -0.01454 45 4YZ 0.10272 0.14851 -0.08545 -0.09068 -0.06501 46 4 C 1S -0.00877 -0.01117 0.02549 0.00802 -0.01519 47 2S -0.07612 -0.10824 0.31979 0.14601 -0.17858 48 2PX 0.11636 0.14125 0.01994 0.00559 0.05064 49 2PY 0.01549 0.00982 0.01887 0.03494 -0.04833 50 2PZ -0.02710 -0.05491 0.00829 -0.10765 -0.09710 51 3S 0.60542 1.65755 -0.92407 0.13088 0.98826 52 3PX -0.27257 -0.75777 -0.16050 -0.29119 -0.03803 53 3PY -0.14033 0.05539 0.25708 0.06422 -0.19504 54 3PZ -0.15527 -0.72991 0.07778 -0.12526 -0.26390 55 4XX -0.08169 -0.09635 -0.15996 -0.01260 0.03922 56 4YY -0.02742 -0.00418 0.03117 0.01742 0.05395 57 4ZZ 0.09951 0.10362 0.15506 0.01162 -0.09878 58 4XY 0.16092 0.02403 0.28780 -0.04538 0.05601 59 4XZ 0.09810 0.01815 0.20227 -0.06211 0.13140 60 4YZ 0.04302 0.00984 0.06537 0.02547 0.19135 61 5 C 1S -0.00876 0.01116 0.02550 -0.00799 -0.01518 62 2S -0.07607 0.10822 0.31998 -0.14557 -0.17852 63 2PX 0.11634 -0.14125 0.01977 -0.00560 0.05060 64 2PY -0.01552 0.00975 -0.01889 0.03490 0.04831 65 2PZ -0.02713 0.05485 0.00821 0.10760 -0.09713 66 3S 0.60559 -1.65712 -0.92514 -0.13196 0.98791 67 3PX -0.27252 0.75767 -0.15979 0.29105 -0.03767 68 3PY 0.14045 0.05580 -0.25712 0.06406 0.19508 69 3PZ -0.15535 0.73003 0.07845 0.12543 -0.26376 70 4XX -0.08173 0.09642 -0.15994 0.01247 0.03921 71 4YY -0.02741 0.00413 0.03119 -0.01736 0.05390 72 4ZZ 0.09954 -0.10364 0.15502 -0.01151 -0.09873 73 4XY -0.16090 0.02414 -0.28768 -0.04563 -0.05598 74 4XZ 0.09807 -0.01824 0.20218 0.06232 0.13138 75 4YZ -0.04300 0.00984 -0.06537 0.02533 -0.19138 76 6 C 1S -0.00100 -0.00077 -0.03062 -0.03115 -0.00604 77 2S 0.01670 -0.20841 -0.35347 -0.64145 0.04308 78 2PX -0.05035 0.19405 0.06786 0.11836 0.00943 79 2PY -0.07919 0.06672 -0.03657 0.04193 -0.03940 80 2PZ -0.00580 -0.09652 0.03723 0.03270 0.02637 81 3S -0.02389 2.13467 1.31288 2.40708 -0.17920 82 3PX 0.27418 -0.16800 0.12618 0.12814 0.23801 83 3PY 0.49533 -1.88336 0.33191 -0.76081 0.54497 84 3PZ -0.38785 0.68799 0.03856 -0.54781 -0.83968 85 4XX 0.14757 -0.03030 -0.03530 0.20760 0.05014 86 4YY -0.04503 0.07766 0.03739 -0.07438 0.00720 87 4ZZ -0.11620 -0.00320 -0.03367 -0.14440 -0.06459 88 4XY 0.01035 0.03736 0.25408 -0.00249 0.01543 89 4XZ -0.10679 0.01959 -0.18620 -0.00482 -0.01454 90 4YZ -0.10276 0.14834 0.08569 -0.09061 0.06504 91 7 H 1S 0.17052 -0.44195 0.09241 -0.12982 0.09589 92 2S 0.18643 -0.85126 0.23706 -0.35058 0.29634 93 8 H 1S 0.17043 0.44197 0.09271 0.12991 0.09598 94 2S 0.18627 0.85114 0.23755 0.35085 0.29651 95 9 H 1S -0.06436 -0.24998 -0.19634 0.00843 -0.13861 96 2S -0.21997 -0.43100 -0.27345 -0.00692 -0.19645 97 10 H 1S -0.01755 -0.18232 0.06177 0.03245 -0.07644 98 2S -0.28421 -0.32819 0.15915 -0.17312 -0.09905 99 11 H 1S -0.01753 0.18229 0.06197 -0.03239 -0.07636 100 2S -0.28428 0.32798 0.15935 0.17334 -0.09897 101 12 H 1S -0.06444 0.25021 -0.19613 -0.00856 -0.13852 102 2S -0.22001 0.43123 -0.27307 0.00671 -0.19630 103 13 H 1S -0.01870 -0.13106 0.14760 -0.17139 -0.01190 104 2S 0.07824 -0.20130 0.12147 -0.03237 -0.03463 105 14 H 1S -0.01873 0.13101 0.14763 0.17157 -0.01186 106 2S 0.07829 0.20122 0.12175 0.03245 -0.03453 107 15 C 1S -0.00386 0.01657 0.00715 0.02110 -0.00049 108 2S 0.00348 -0.08820 0.13997 0.09055 0.17190 109 2PX -0.01533 -0.10453 0.06905 -0.00594 0.07961 110 2PY 0.03601 -0.01762 -0.00616 0.03434 0.05611 111 2PZ 0.01482 -0.08307 0.02806 0.02014 0.02911 112 3S -0.10995 -0.18987 -0.34418 0.74612 -0.30704 113 3PX 0.06436 0.02090 -0.08168 -0.98343 -0.21216 114 3PY -0.12155 0.27869 -0.09926 -0.90134 -0.22846 115 3PZ -0.07403 0.57238 -0.02708 0.70290 0.03675 116 4XX 0.21492 0.10709 -0.09940 0.02313 -0.07296 117 4YY -0.00072 0.00397 0.03978 0.00395 0.03295 118 4ZZ -0.22838 -0.06484 0.04312 0.06367 0.00138 119 4XY -0.14689 0.01608 0.06075 -0.00412 -0.02552 120 4XZ 0.02645 0.04688 -0.02044 0.01963 -0.01796 121 4YZ -0.19396 -0.04319 0.07850 -0.04864 -0.01800 122 16 C 1S -0.00384 -0.01659 0.00716 -0.02111 -0.00048 123 2S 0.00373 0.08787 0.14024 -0.09055 0.17204 124 2PX -0.01535 0.10443 0.06912 0.00599 0.07965 125 2PY -0.03604 -0.01767 0.00614 0.03428 -0.05613 126 2PZ 0.01481 0.08302 0.02818 -0.02017 0.02915 127 3S -0.11116 0.19043 -0.34416 -0.74617 -0.30716 128 3PX 0.06463 -0.02088 -0.08231 0.98324 -0.21245 129 3PY 0.12123 0.27869 0.09969 -0.90122 0.22866 130 3PZ -0.07369 -0.57222 -0.02714 -0.70255 0.03679 131 4XX 0.21500 -0.10689 -0.09940 -0.02332 -0.07296 132 4YY -0.00065 -0.00405 0.03975 -0.00394 0.03296 133 4ZZ -0.22852 0.06471 0.04319 -0.06353 0.00139 134 4XY 0.14689 0.01632 -0.06073 -0.00404 0.02552 135 4XZ 0.02643 -0.04681 -0.02048 -0.01964 -0.01798 136 4YZ 0.19401 -0.04300 -0.07846 -0.04866 0.01801 137 17 C 1S 0.00077 0.00001 -0.00742 0.00000 -0.00680 138 2S 0.01675 0.00008 -0.12544 -0.00006 -0.07173 139 2PX 0.00494 0.00001 -0.01564 0.00002 0.06206 140 2PY 0.00001 -0.03451 -0.00010 0.22517 -0.00003 141 2PZ 0.03080 0.00002 -0.04163 -0.00005 -0.01866 142 3S 0.03707 -0.00026 0.46522 0.00030 0.66417 143 3PX -0.12314 -0.00015 0.11270 -0.00001 -0.01760 144 3PY 0.00008 -0.28116 -0.00033 0.72593 -0.00011 145 3PZ -0.34158 -0.00016 0.18396 -0.00003 -0.18281 146 4XX -0.09705 -0.00004 0.02623 0.00001 -0.03329 147 4YY 0.02013 0.00004 0.02673 0.00002 0.04152 148 4ZZ 0.08016 0.00000 -0.04823 -0.00001 -0.00096 149 4XY -0.00019 0.21280 0.00002 0.06656 0.00000 150 4XZ -0.03041 -0.00002 0.04434 0.00002 -0.03231 151 4YZ -0.00020 0.27191 0.00008 -0.09107 0.00002 152 18 H 1S -0.01365 -0.10326 0.05910 -0.24362 0.04607 153 2S 0.03320 -0.14327 0.06985 -0.37986 0.11080 154 19 H 1S 0.01705 0.00005 -0.03680 0.00000 -0.03030 155 2S 0.19119 0.00015 -0.23545 -0.00011 -0.00632 156 20 H 1S -0.01377 0.10322 0.05899 0.24368 0.04601 157 2S 0.03301 0.14330 0.06980 0.38006 0.11072 158 21 O 1S -0.00038 -0.00264 -0.00128 0.05076 0.01115 159 2S -0.04536 -0.00100 0.00719 0.82349 0.14861 160 2PX -0.08885 0.12760 -0.00096 -0.02277 -0.03656 161 2PY -0.02569 0.04647 -0.00146 -0.19775 -0.05593 162 2PZ -0.02740 -0.02987 0.04194 0.07305 -0.00279 163 3S 0.09407 -0.03012 -0.00477 -2.36724 -0.47532 164 3PX 0.27555 -0.39462 0.05273 0.04320 0.15509 165 3PY 0.09965 -0.14650 0.02800 0.79113 0.27364 166 3PZ 0.13959 0.07911 -0.17930 -0.16020 -0.03672 167 4XX -0.22323 -0.16311 0.08897 0.13931 0.05502 168 4YY 0.02326 -0.01342 -0.04509 0.39740 0.04826 169 4ZZ 0.15849 0.16971 -0.04352 0.10224 0.01048 170 4XY 0.08483 -0.11719 -0.01307 -0.03637 0.01813 171 4XZ -0.08437 -0.00748 0.03149 -0.15585 -0.03346 172 4YZ 0.12887 -0.05756 -0.06722 -0.03020 -0.01965 173 22 O 1S -0.00039 0.00265 -0.00125 -0.05075 0.01116 174 2S -0.04553 0.00103 0.00782 -0.82336 0.14880 175 2PX -0.08875 -0.12767 -0.00102 0.02272 -0.03658 176 2PY 0.02563 0.04648 0.00164 -0.19774 0.05597 177 2PZ -0.02732 0.02980 0.04204 -0.07300 -0.00277 178 3S 0.09463 0.02989 -0.00644 2.36675 -0.47585 179 3PX 0.27528 0.39469 0.05297 -0.04310 0.15514 180 3PY -0.09945 -0.14660 -0.02868 0.79097 -0.27385 181 3PZ 0.13937 -0.07877 -0.17950 0.15998 -0.03674 182 4XX -0.22349 0.16294 0.08913 -0.13915 0.05506 183 4YY 0.02316 0.01343 -0.04476 -0.39744 0.04837 184 4ZZ 0.15871 -0.16951 -0.04352 -0.10224 0.01048 185 4XY -0.08460 -0.11728 0.01306 -0.03636 -0.01813 186 4XZ -0.08437 0.00743 0.03135 0.15588 -0.03349 187 4YZ -0.12868 -0.05770 0.06722 -0.03004 0.01965 188 23 H 1S -0.02912 0.00000 -0.03789 -0.00004 -0.03846 189 2S -0.02222 -0.00002 -0.00259 -0.00005 -0.13428 126 127 128 129 130 V V V V V Eigenvalues -- 1.58531 1.63997 1.66107 1.72040 1.72342 1 1 C 1S 0.00886 -0.01619 -0.01321 0.00191 0.00712 2 2S 0.08456 -0.44101 -0.29814 0.04335 0.01819 3 2PX 0.01944 0.14528 0.08142 -0.00707 0.00726 4 2PY 0.03680 0.02994 -0.00638 -0.10127 -0.02866 5 2PZ -0.01441 -0.03084 -0.01759 -0.01933 -0.04802 6 3S -0.58734 1.82091 1.23533 0.06436 -0.30209 7 3PX 0.22943 -1.08931 -0.48764 0.07075 0.19594 8 3PY -0.24848 -0.85097 -0.67272 0.29231 0.08244 9 3PZ -0.11387 1.25583 0.61132 -0.09029 -0.08230 10 4XX -0.04489 0.24385 0.08666 -0.01984 -0.17736 11 4YY 0.03281 -0.01246 0.00083 -0.09001 0.00098 12 4ZZ 0.04304 -0.20695 -0.08535 0.12280 0.20088 13 4XY 0.07930 0.01584 -0.01731 -0.12221 -0.03019 14 4XZ -0.03928 0.06670 0.03825 0.04758 0.02488 15 4YZ -0.04063 -0.09571 -0.05282 -0.01504 -0.00566 16 2 C 1S 0.00886 0.01619 0.01321 0.00191 0.00711 17 2S 0.08462 0.44098 0.29811 0.04333 0.01816 18 2PX 0.01938 -0.14529 -0.08141 -0.00706 0.00720 19 2PY -0.03678 0.02996 -0.00638 0.10128 0.02865 20 2PZ -0.01442 0.03085 0.01758 -0.01935 -0.04799 21 3S -0.58727 -1.82057 -1.23529 0.06461 -0.30164 22 3PX 0.22969 1.08906 0.48750 0.07067 0.19575 23 3PY 0.24856 -0.85129 -0.67278 -0.29231 -0.08245 24 3PZ -0.11409 -1.25552 -0.61112 -0.09015 -0.08211 25 4XX -0.04502 -0.24379 -0.08663 -0.01983 -0.17741 26 4YY 0.03284 0.01240 -0.00087 -0.09002 0.00100 27 4ZZ 0.04313 0.20694 0.08536 0.12279 0.20096 28 4XY -0.07928 0.01587 -0.01732 0.12222 0.03019 29 4XZ -0.03930 -0.06673 -0.03826 0.04754 0.02494 30 4YZ 0.04060 -0.09575 -0.05283 0.01508 0.00566 31 3 C 1S -0.06585 0.00882 0.02093 -0.00387 -0.00646 32 2S -0.86140 0.21254 0.24360 0.00380 -0.14042 33 2PX 0.12197 -0.04607 -0.02973 -0.01768 -0.00268 34 2PY 0.03391 0.05603 0.01752 0.01670 -0.04948 35 2PZ 0.06051 -0.11498 -0.03250 0.08978 -0.03350 36 3S 2.89450 0.70129 -0.02454 0.21962 0.44315 37 3PX -0.56267 0.18089 0.19380 -0.07411 -0.04736 38 3PY -0.24706 0.40064 0.29727 0.31942 0.55551 39 3PZ 0.09246 0.11824 0.17454 0.12159 -0.12045 40 4XX 0.01472 0.21299 0.09825 0.05791 0.09064 41 4YY -0.05881 -0.01234 0.03546 -0.02510 -0.08375 42 4ZZ -0.01480 -0.20032 -0.09851 -0.01130 0.00700 43 4XY 0.13110 0.18214 0.08504 0.04385 0.01989 44 4XZ 0.08619 -0.04657 0.01101 0.09314 0.04479 45 4YZ 0.10417 0.21144 0.09648 -0.16222 0.01454 46 4 C 1S 0.02591 0.00199 0.01454 0.01473 0.00451 47 2S 0.33606 0.04664 0.26384 0.19261 0.08074 48 2PX -0.02968 -0.06841 -0.04873 -0.04070 0.00053 49 2PY -0.00504 0.00556 -0.01057 -0.06961 0.05023 50 2PZ 0.05334 -0.03429 -0.02605 -0.06464 -0.05620 51 3S -1.44885 -0.35115 -0.95065 -0.58014 -0.13349 52 3PX -0.02087 0.41007 0.21832 0.11524 -0.01597 53 3PY 0.48940 -0.20985 -0.30376 0.12693 -0.17481 54 3PZ 0.32259 0.20120 0.00195 0.25151 0.19274 55 4XX -0.03711 0.00065 -0.00065 -0.04658 0.08736 56 4YY 0.01475 -0.02182 -0.01099 0.20203 0.04824 57 4ZZ 0.03342 0.01301 0.01303 -0.13483 -0.14494 58 4XY -0.00082 0.05654 0.00551 0.04703 -0.05514 59 4XZ -0.12912 -0.07508 -0.04121 0.07550 0.04380 60 4YZ -0.21132 -0.06635 -0.06020 -0.10455 0.20627 61 5 C 1S 0.02591 -0.00200 -0.01454 0.01477 0.00441 62 2S 0.33607 -0.04679 -0.26381 0.19306 0.07952 63 2PX -0.02966 0.06842 0.04872 -0.04069 0.00055 64 2PY 0.00505 0.00559 -0.01058 0.06962 -0.05029 65 2PZ 0.05334 0.03426 0.02602 -0.06468 -0.05608 66 3S -1.44906 0.35193 0.95073 -0.58192 -0.12925 67 3PX -0.02118 -0.41000 -0.21831 0.11513 -0.01599 68 3PY -0.48937 -0.20970 -0.30372 -0.12661 0.17408 69 3PZ 0.32274 -0.20141 -0.00193 0.25179 0.19218 70 4XX -0.03707 -0.00066 0.00063 -0.04658 0.08734 71 4YY 0.01482 0.02179 0.01097 0.20205 0.04820 72 4ZZ 0.03331 -0.01298 -0.01300 -0.13483 -0.14492 73 4XY 0.00084 0.05655 0.00549 -0.04701 0.05513 74 4XZ -0.12909 0.07513 0.04122 0.07550 0.04391 75 4YZ 0.21132 -0.06641 -0.06025 0.10453 -0.20643 76 6 C 1S -0.06585 -0.00879 -0.02092 -0.00389 -0.00645 77 2S -0.86152 -0.21210 -0.24351 0.00368 -0.14037 78 2PX 0.12200 0.04602 0.02972 -0.01769 -0.00264 79 2PY -0.03386 0.05603 0.01751 -0.01669 0.04954 80 2PZ 0.06055 0.11498 0.03250 0.08982 -0.03361 81 3S 2.89455 -0.70281 0.02426 0.22044 0.44230 82 3PX -0.56272 -0.18060 -0.19369 -0.07419 -0.04701 83 3PY 0.24683 0.40088 0.29742 -0.31960 -0.55556 84 3PZ 0.09253 -0.11841 -0.17461 0.12183 -0.12083 85 4XX 0.01461 -0.21294 -0.09824 0.05791 0.09056 86 4YY -0.05881 0.01240 -0.03545 -0.02504 -0.08376 87 4ZZ -0.01467 0.20024 0.09847 -0.01136 0.00702 88 4XY -0.13103 0.18222 0.08505 -0.04382 -0.01998 89 4XZ 0.08626 0.04655 -0.01103 0.09319 0.04464 90 4YZ -0.10405 0.21150 0.09649 0.16220 -0.01445 91 7 H 1S -0.02214 0.27153 0.14177 -0.03456 -0.03725 92 2S 0.01985 0.52883 0.24196 -0.09451 -0.03971 93 8 H 1S -0.02219 -0.27149 -0.14174 -0.03457 -0.03721 94 2S 0.01976 -0.52878 -0.24190 -0.09450 -0.03966 95 9 H 1S -0.40067 -0.01182 0.04630 0.09662 0.09016 96 2S -0.42939 0.12525 0.12473 0.09157 0.24600 97 10 H 1S 0.10231 0.11423 0.05523 0.01431 0.05442 98 2S 0.14266 0.01877 0.21793 0.17093 -0.08439 99 11 H 1S 0.10229 -0.11431 -0.05522 0.01443 0.05408 100 2S 0.14258 -0.01877 -0.21791 0.17102 -0.08463 101 12 H 1S -0.40060 0.01198 -0.04629 0.09657 0.09025 102 2S -0.42934 -0.12521 -0.12478 0.09157 0.24611 103 13 H 1S 0.13091 0.04077 -0.04372 0.01012 0.03355 104 2S 0.13306 0.18484 0.02272 -0.03847 -0.05534 105 14 H 1S 0.13088 -0.04086 0.04373 0.00999 0.03387 106 2S 0.13301 -0.18489 -0.02274 -0.03857 -0.05513 107 15 C 1S 0.04041 0.01145 0.02966 0.00049 0.02804 108 2S 0.60451 0.17737 0.43730 -0.06652 0.23558 109 2PX 0.05271 0.02980 0.15248 -0.04967 0.06290 110 2PY 0.06554 -0.02328 0.05152 0.06867 0.02146 111 2PZ 0.00406 -0.03324 0.03689 -0.00714 0.05308 112 3S -1.95227 -0.15861 -1.51220 0.27845 -1.27474 113 3PX 0.01988 -0.73193 -0.44945 -0.16484 0.11226 114 3PY -0.80102 0.35761 -0.20329 -0.05453 -0.70031 115 3PZ -0.31276 0.42070 0.50471 0.12515 0.00235 116 4XX -0.13151 -0.09444 0.25040 0.00433 0.10740 117 4YY 0.01153 0.00610 0.00867 0.02773 -0.02796 118 4ZZ 0.14565 0.11823 -0.23955 -0.03053 -0.02974 119 4XY -0.13909 -0.06861 0.04763 0.04737 0.33865 120 4XZ 0.05068 -0.04524 0.06135 -0.05655 0.19735 121 4YZ -0.14713 -0.01642 -0.15478 -0.03905 0.13484 122 16 C 1S 0.04041 -0.01148 -0.02967 0.00049 0.02806 123 2S 0.60436 -0.17766 -0.43751 -0.06660 0.23570 124 2PX 0.05264 -0.02983 -0.15247 -0.04969 0.06288 125 2PY -0.06557 -0.02328 0.05148 -0.06865 -0.02157 126 2PZ 0.00408 0.03322 -0.03689 -0.00712 0.05301 127 3S -1.95164 0.15964 1.51251 0.27862 -1.27542 128 3PX 0.02014 0.73192 0.44929 -0.16474 0.11224 129 3PY 0.80136 0.35715 -0.20327 0.05439 0.70058 130 3PZ -0.31296 -0.42063 -0.50451 0.12494 0.00280 131 4XX -0.13145 0.09444 -0.25040 0.00432 0.10743 132 4YY 0.01158 -0.00609 -0.00873 0.02773 -0.02806 133 4ZZ 0.14554 -0.11826 0.23959 -0.03053 -0.02962 134 4XY 0.13906 -0.06856 0.04766 -0.04735 -0.33870 135 4XZ 0.05067 0.04518 -0.06136 -0.05655 0.19750 136 4YZ 0.14711 -0.01641 -0.15482 0.03903 -0.13480 137 17 C 1S -0.04134 0.00001 0.00001 -0.05877 -0.02095 138 2S -0.49560 0.00008 0.00008 -0.84813 -0.19232 139 2PX -0.01187 0.00000 0.00000 0.02828 0.06418 140 2PY -0.00002 0.01587 0.08177 0.00000 -0.00004 141 2PZ -0.09204 0.00003 -0.00002 -0.07639 -0.13574 142 3S 2.24399 -0.00044 -0.00026 3.65183 1.54470 143 3PX 0.26804 -0.00008 -0.00004 0.60591 0.19842 144 3PY -0.00003 -0.03208 0.23344 -0.00005 -0.00008 145 3PZ -0.11172 -0.00004 0.00005 -0.75958 0.12262 146 4XX 0.02134 0.00000 -0.00001 -0.00337 -0.11161 147 4YY 0.05039 -0.00001 0.00000 0.14486 0.22894 148 4ZZ -0.03714 0.00001 0.00001 -0.11957 -0.09287 149 4XY -0.00002 0.03198 -0.10536 -0.00001 0.00000 150 4XZ 0.01880 -0.00003 0.00003 -0.19455 0.22969 151 4YZ -0.00003 0.04287 -0.13026 -0.00003 -0.00002 152 18 H 1S 0.16783 -0.00415 -0.34671 -0.04159 0.33571 153 2S 0.33047 -0.10324 -0.44341 0.02793 0.31074 154 19 H 1S -0.18739 0.00005 0.00003 -0.12929 -0.17540 155 2S -0.33595 0.00009 0.00000 -0.33625 -0.26827 156 20 H 1S 0.16787 0.00401 0.34678 -0.04152 0.33554 157 2S 0.33050 0.10308 0.44347 0.02810 0.31035 158 21 O 1S -0.00353 0.02179 -0.00012 0.05702 -0.00432 159 2S -0.06690 0.45293 -0.05885 0.82040 -0.00110 160 2PX -0.13682 0.07079 -0.01637 -0.03148 -0.04587 161 2PY -0.08837 -0.05014 0.02748 -0.08050 -0.15033 162 2PZ 0.12580 -0.05583 0.10630 -0.02316 0.07645 163 3S 0.23633 -1.24097 0.04352 -2.74989 0.12782 164 3PX 0.73388 -0.36036 0.25269 0.20497 0.55113 165 3PY 0.42547 0.15267 0.05208 0.90310 0.47108 166 3PZ -0.60160 0.22940 -0.24473 -0.13072 -0.58268 167 4XX 0.00878 0.20403 -0.27246 0.14556 0.00098 168 4YY -0.08092 0.11480 0.10935 0.38148 -0.10728 169 4ZZ 0.02455 -0.01777 0.14051 0.03778 0.11345 170 4XY -0.01818 -0.13355 0.15299 -0.03959 0.14821 171 4XZ 0.05813 -0.11004 -0.01016 -0.24344 0.08465 172 4YZ -0.08771 -0.15811 0.29311 -0.07084 -0.05502 173 22 O 1S -0.00353 -0.02178 0.00012 0.05702 -0.00432 174 2S -0.06688 -0.45286 0.05884 0.82046 -0.00121 175 2PX -0.13680 -0.07075 0.01637 -0.03147 -0.04590 176 2PY 0.08840 -0.05018 0.02747 0.08052 0.15027 177 2PZ 0.12582 0.05577 -0.10630 -0.02318 0.07644 178 3S 0.23633 1.24070 -0.04356 -2.74996 0.12793 179 3PX 0.73387 0.36005 -0.25279 0.20491 0.55128 180 3PY -0.42565 0.15279 0.05212 -0.90314 -0.47116 181 3PZ -0.60160 -0.22909 0.24480 -0.13051 -0.58277 182 4XX 0.00874 -0.20406 0.27249 0.14561 0.00088 183 4YY -0.08089 -0.11478 -0.10931 0.38149 -0.10718 184 4ZZ 0.02458 0.01782 -0.14056 0.03774 0.11341 185 4XY 0.01817 -0.13351 0.15294 0.03959 -0.14820 186 4XZ 0.05813 0.10999 0.01015 -0.24348 0.08484 187 4YZ 0.08771 -0.15812 0.29311 0.07083 0.05497 188 23 H 1S -0.23764 0.00004 0.00003 -0.28657 -0.09342 189 2S -0.17554 0.00002 0.00003 -0.31723 -0.09765 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77090 1.79420 1.86000 1.87774 1 1 C 1S 0.01125 0.00161 -0.00062 -0.01333 0.01746 2 2S 0.12872 -0.04615 -0.03930 0.04278 0.13346 3 2PX 0.01428 -0.02877 0.06883 -0.03670 -0.04023 4 2PY -0.00460 0.10438 -0.07967 -0.10487 -0.01519 5 2PZ -0.01996 0.05754 -0.12899 0.06131 0.05689 6 3S -0.66545 0.03738 -0.15213 1.12862 -0.50123 7 3PX 0.42310 0.01476 0.38249 -0.36587 0.20910 8 3PY 0.19058 -0.12033 0.49063 -0.44225 -0.04681 9 3PZ -0.38734 -0.05083 -0.43217 0.50670 -0.14960 10 4XX -0.00198 -0.02474 -0.17808 0.03264 0.00852 11 4YY -0.01889 0.17847 0.02446 0.12606 0.01564 12 4ZZ -0.02463 -0.15707 0.15876 -0.13248 0.04023 13 4XY -0.03991 0.08704 -0.00666 -0.05167 0.00713 14 4XZ -0.11777 0.10978 -0.22737 0.01494 0.28966 15 4YZ -0.01838 -0.01910 -0.20109 -0.00365 0.00624 16 2 C 1S -0.01126 0.00161 -0.00062 0.01332 0.01745 17 2S -0.12879 -0.04611 -0.03929 -0.04281 0.13354 18 2PX -0.01429 -0.02878 0.06883 0.03667 -0.04028 19 2PY -0.00463 -0.10439 0.07961 -0.10492 0.01532 20 2PZ 0.02000 0.05756 -0.12899 -0.06129 0.05692 21 3S 0.66565 0.03708 -0.15236 -1.12834 -0.50053 22 3PX -0.42333 0.01490 0.38258 0.36571 0.20883 23 3PY 0.19092 0.12007 -0.49080 -0.44228 0.04703 24 3PZ 0.38751 -0.05106 -0.43223 -0.50645 -0.14899 25 4XX 0.00213 -0.02476 -0.17809 -0.03266 0.00842 26 4YY 0.01887 0.17847 0.02451 -0.12606 0.01570 27 4ZZ 0.02450 -0.15706 0.15873 0.13249 0.04028 28 4XY -0.03988 -0.08701 0.00663 -0.05168 -0.00697 29 4XZ 0.11784 0.10979 -0.22735 -0.01494 0.28977 30 4YZ -0.01840 0.01903 0.20114 -0.00359 -0.00629 31 3 C 1S -0.02083 0.00895 -0.01305 -0.01184 -0.00025 32 2S -0.21961 -0.15014 -0.42511 0.02969 -0.08232 33 2PX -0.01549 0.10631 0.05172 -0.04976 0.09418 34 2PY 0.08125 -0.01628 -0.17802 0.05542 0.03138 35 2PZ 0.16327 -0.16028 -0.07970 0.02018 -0.01118 36 3S 1.44193 0.16632 1.04186 0.80879 0.31363 37 3PX -0.50950 -0.19350 0.05072 0.53074 -0.05475 38 3PY 0.00130 0.12671 1.24020 0.64346 0.40295 39 3PZ 0.64767 0.22915 0.24863 0.03749 -0.19191 40 4XX 0.03777 0.00102 -0.03388 0.00846 0.15817 41 4YY -0.00260 -0.04565 0.07297 -0.12203 -0.12115 42 4ZZ 0.01903 0.08847 -0.02367 0.11663 0.04448 43 4XY -0.13130 -0.12428 0.15873 0.36432 -0.14603 44 4XZ 0.14268 -0.03968 -0.01942 0.33695 0.15175 45 4YZ 0.03590 0.24423 0.06008 -0.09701 -0.01480 46 4 C 1S 0.12518 -0.00035 0.00847 0.00079 -0.00962 47 2S 1.56357 0.14136 0.14174 0.27151 -0.08529 48 2PX -0.02237 -0.05754 0.02214 0.12188 -0.03189 49 2PY -0.06208 0.22720 0.09250 0.00459 0.05443 50 2PZ -0.12562 0.09406 -0.00637 -0.05129 0.02298 51 3S -5.60412 -0.22421 -0.61818 -0.87318 0.29344 52 3PX 0.03110 0.14684 -0.25644 -1.41167 0.02959 53 3PY -0.91686 -0.24918 -0.20171 -0.29279 -0.22971 54 3PZ 0.81664 0.02750 0.31813 0.05453 0.08135 55 4XX 0.02069 0.10456 0.10923 0.23049 0.11869 56 4YY -0.02761 -0.30986 0.03446 0.03633 -0.07182 57 4ZZ 0.05505 0.19226 -0.16324 -0.28338 -0.03566 58 4XY -0.00578 -0.11452 -0.01424 -0.26253 0.02196 59 4XZ -0.08583 -0.09076 0.10696 0.01443 0.06920 60 4YZ -0.13255 0.16761 0.36408 0.03471 0.02334 61 5 C 1S -0.12518 -0.00036 0.00845 -0.00079 -0.00966 62 2S -1.56366 0.14129 0.14150 -0.27158 -0.08568 63 2PX 0.02238 -0.05756 0.02211 -0.12189 -0.03184 64 2PY -0.06197 -0.22720 -0.09253 0.00465 -0.05439 65 2PZ 0.12565 0.09410 -0.00636 0.05128 0.02300 66 3S 5.60440 -0.22390 -0.61719 0.87338 0.29466 67 3PX -0.03104 0.14688 -0.25620 1.41170 0.02921 68 3PY -0.91718 0.24919 0.20164 -0.29298 0.22940 69 3PZ -0.81667 0.02739 0.31800 -0.05458 0.08120 70 4XX -0.02081 0.10456 0.10917 -0.23061 0.11870 71 4YY 0.02762 -0.30993 0.03437 -0.03627 -0.07179 72 4ZZ -0.05492 0.19232 -0.16311 0.28343 -0.03569 73 4XY -0.00580 0.11446 0.01421 -0.26255 -0.02204 74 4XZ 0.08582 -0.09077 0.10701 -0.01450 0.06934 75 4YZ -0.13231 -0.16752 -0.36418 0.03488 -0.02324 76 6 C 1S 0.02083 0.00895 -0.01304 0.01185 -0.00027 77 2S 0.21974 -0.15012 -0.42500 -0.02952 -0.08245 78 2PX 0.01553 0.10630 0.05173 0.04975 0.09416 79 2PY 0.08113 0.01624 0.17799 0.05537 -0.03124 80 2PZ -0.16319 -0.16026 -0.07974 -0.02019 -0.01123 81 3S -1.44233 0.16607 1.04126 -0.80929 0.31413 82 3PX 0.50951 -0.19347 0.05061 -0.53072 -0.05447 83 3PY 0.00186 -0.12654 -1.23998 0.64399 -0.40364 84 3PZ -0.64779 0.22906 0.24874 -0.03761 -0.19186 85 4XX -0.03780 0.00104 -0.03389 -0.00843 0.15815 86 4YY 0.00267 -0.04576 0.07295 0.12201 -0.12091 87 4ZZ -0.01906 0.08855 -0.02365 -0.11667 0.04426 88 4XY -0.13125 0.12431 -0.15865 0.36428 0.14598 89 4XZ -0.14264 -0.03976 -0.01949 -0.33702 0.15176 90 4YZ 0.03598 -0.24421 -0.06006 -0.09704 0.01498 91 7 H 1S -0.12127 0.05674 -0.39234 0.13906 0.12572 92 2S -0.17745 0.00015 -0.22480 0.18606 -0.04259 93 8 H 1S 0.12140 0.05667 -0.39238 -0.13905 0.12593 94 2S 0.17756 0.00005 -0.22485 -0.18600 -0.04243 95 9 H 1S -0.13477 0.06204 0.09435 0.13462 0.14730 96 2S -0.17841 -0.00721 0.38265 0.15260 0.13316 97 10 H 1S 0.43467 0.00265 0.03719 -0.28157 -0.05706 98 2S 0.33040 0.06385 -0.15428 -0.34557 -0.13406 99 11 H 1S -0.43470 0.00265 0.03719 0.28157 -0.05724 100 2S -0.33034 0.06383 -0.15429 0.34560 -0.13428 101 12 H 1S 0.13468 0.06205 0.09440 -0.13471 0.14720 102 2S 0.17812 -0.00723 0.38263 -0.15276 0.13345 103 13 H 1S -0.40235 -0.04102 0.08455 -0.20807 -0.09644 104 2S -0.24821 -0.03880 0.03964 -0.39233 -0.06888 105 14 H 1S 0.40229 -0.04101 0.08464 0.20810 -0.09630 106 2S 0.24824 -0.03878 0.03979 0.39235 -0.06894 107 15 C 1S -0.00441 0.00093 0.01067 -0.00721 0.01814 108 2S 0.02474 -0.01287 0.11727 -0.15399 0.34207 109 2PX 0.00470 0.01369 -0.05849 -0.03455 -0.09236 110 2PY -0.10180 0.04657 -0.07241 0.00377 0.02097 111 2PZ 0.09579 -0.03143 0.02695 -0.01810 0.19967 112 3S -0.55768 0.02133 0.05541 0.62435 -0.43638 113 3PX 0.66935 -0.11324 0.00072 -0.02020 0.01793 114 3PY 0.83842 -0.08732 0.39901 -0.30336 -0.01021 115 3PZ -0.98711 0.07775 -0.28732 0.09425 -0.18508 116 4XX 0.00605 0.01892 -0.05976 -0.01987 -0.08675 117 4YY 0.01858 0.02055 0.03285 0.00555 0.11481 118 4ZZ -0.08146 -0.05421 0.03541 0.03309 -0.06591 119 4XY -0.10630 0.07352 -0.16397 0.04390 -0.20424 120 4XZ -0.09138 -0.07374 -0.11054 -0.00115 0.13721 121 4YZ 0.02606 -0.05049 0.00512 0.04271 0.26356 122 16 C 1S 0.00439 0.00093 0.01067 0.00721 0.01816 123 2S -0.02481 -0.01290 0.11718 0.15401 0.34222 124 2PX -0.00476 0.01368 -0.05851 0.03452 -0.09238 125 2PY -0.10181 -0.04659 0.07240 0.00379 -0.02055 126 2PZ -0.09581 -0.03142 0.02693 0.01810 0.19964 127 3S 0.55845 0.02136 0.05596 -0.62433 -0.43575 128 3PX -0.66942 -0.11324 0.00044 0.02027 0.01830 129 3PY 0.83807 0.08730 -0.39875 -0.30337 0.01158 130 3PZ 0.98691 0.07771 -0.28703 -0.09415 -0.18384 131 4XX -0.00614 0.01893 -0.05973 0.01992 -0.08670 132 4YY -0.01850 0.02055 0.03285 -0.00560 0.11483 133 4ZZ 0.08142 -0.05422 0.03540 -0.03305 -0.06591 134 4XY -0.10602 -0.07355 0.16394 0.04389 0.20481 135 4XZ 0.09125 -0.07373 -0.11055 0.00124 0.13760 136 4YZ 0.02619 0.05049 -0.00513 0.04272 -0.26374 137 17 C 1S 0.00000 -0.02973 -0.01145 0.00000 -0.03006 138 2S -0.00009 -0.45815 -0.14936 0.00002 -0.28435 139 2PX -0.00004 -0.02926 -0.09247 0.00003 -0.07289 140 2PY -0.10018 -0.00002 -0.00001 0.01875 0.00007 141 2PZ 0.00005 -0.06256 0.04582 0.00000 0.02803 142 3S -0.00003 1.87516 -0.00915 0.00009 0.93777 143 3PX 0.00005 0.31855 0.12455 -0.00001 0.72039 144 3PY -0.19502 -0.00005 -0.00004 -0.01363 0.00021 145 3PZ -0.00015 -0.47225 -0.13237 -0.00001 0.04967 146 4XX 0.00006 0.03872 0.15274 -0.00002 0.15399 147 4YY -0.00010 0.15478 -0.19588 0.00001 -0.39646 148 4ZZ 0.00003 -0.17923 0.04503 0.00001 0.27184 149 4XY -0.09819 0.00000 -0.00002 0.03599 0.00000 150 4XZ -0.00012 -0.05059 -0.12551 0.00000 -0.20799 151 4YZ -0.00621 -0.00003 0.00003 0.06820 -0.00004 152 18 H 1S 0.17723 -0.04773 -0.09538 0.00886 0.26125 153 2S 0.60113 0.10175 -0.21680 -0.01303 -0.08179 154 19 H 1S 0.00003 -0.00296 -0.01389 -0.00002 -0.36273 155 2S 0.00006 -0.09459 0.09024 0.00000 -0.08656 156 20 H 1S -0.17747 -0.04773 -0.09542 -0.00885 0.26056 157 2S -0.60138 0.10178 -0.21691 0.01304 -0.08237 158 21 O 1S -0.01605 0.02677 -0.00078 0.00052 0.00941 159 2S -0.12760 0.43326 -0.07315 -0.01544 0.12962 160 2PX 0.01719 -0.01187 -0.05329 -0.01832 -0.00225 161 2PY -0.04205 -0.02607 0.06275 0.00826 -0.03879 162 2PZ 0.02558 -0.01219 -0.00892 -0.00857 0.05841 163 3S 0.74944 -1.41799 0.10843 -0.04081 -0.41827 164 3PX 0.01994 0.14159 -0.02433 -0.00805 -0.09692 165 3PY -0.13138 0.46441 -0.19553 0.00554 0.16506 166 3PZ 0.02635 -0.09690 0.16004 0.01407 -0.09776 167 4XX 0.00929 0.05154 0.01730 0.02096 0.00718 168 4YY -0.16025 0.18219 0.03389 -0.01757 0.08601 169 4ZZ 0.01564 0.03308 -0.09924 -0.00391 0.00935 170 4XY 0.02334 -0.06680 -0.12538 0.00442 0.02752 171 4XZ -0.13655 -0.16401 0.01429 0.05709 0.07968 172 4YZ -0.05567 -0.10431 -0.00219 0.01781 0.15703 173 22 O 1S 0.01606 0.02677 -0.00077 -0.00052 0.00938 174 2S 0.12777 0.43331 -0.07299 0.01551 0.12972 175 2PX -0.01716 -0.01186 -0.05327 0.01834 -0.00216 176 2PY -0.04216 0.02607 -0.06272 0.00829 0.03922 177 2PZ -0.02563 -0.01219 -0.00891 0.00858 0.05849 178 3S -0.75010 -1.41810 0.10793 0.04066 -0.41801 179 3PX -0.02028 0.14157 -0.02441 0.00805 -0.09719 180 3PY -0.13120 -0.46445 0.19542 0.00546 -0.16564 181 3PZ -0.02596 -0.09682 0.16003 -0.01412 -0.09797 182 4XX -0.00930 0.05155 0.01731 -0.02094 0.00732 183 4YY 0.16041 0.18225 0.03395 0.01760 0.08512 184 4ZZ -0.01569 0.03304 -0.09921 0.00391 0.01001 185 4XY 0.02351 0.06680 0.12539 0.00439 -0.02800 186 4XZ 0.13643 -0.16402 0.01424 -0.05707 0.07931 187 4YZ -0.05575 0.10429 0.00216 0.01779 -0.15678 188 23 H 1S -0.00002 -0.20673 -0.07907 0.00000 -0.03309 189 2S 0.00001 -0.13975 0.06792 -0.00003 0.20132 136 137 138 139 140 V V V V V Eigenvalues -- 1.88529 1.90843 1.93559 1.95824 1.97649 1 1 C 1S -0.00127 -0.01176 0.00809 -0.00054 0.00030 2 2S 0.06128 -0.33230 -0.05926 -0.08522 0.04685 3 2PX -0.03098 0.04523 -0.02101 0.05784 -0.01280 4 2PY -0.04190 0.10034 0.08223 -0.17753 -0.07786 5 2PZ 0.02359 0.00532 0.01660 -0.05956 0.00766 6 3S 0.13724 0.61279 -0.13732 0.17769 -0.20494 7 3PX -0.05583 -0.25467 0.13891 -0.34520 -0.05891 8 3PY -0.15319 -0.10508 -0.10878 0.33934 0.04998 9 3PZ 0.19323 0.21565 -0.02362 0.46773 0.09421 10 4XX -0.01908 -0.15563 -0.20983 -0.10451 0.10939 11 4YY 0.03059 0.21566 0.20241 0.01483 -0.12299 12 4ZZ 0.00137 -0.14539 0.00751 0.05814 -0.00002 13 4XY -0.03807 -0.03268 0.01407 -0.09658 -0.19668 14 4XZ 0.06285 -0.12756 0.14354 0.11623 -0.04826 15 4YZ 0.01230 0.14870 0.00695 0.15023 0.20411 16 2 C 1S 0.00131 -0.01176 0.00808 0.00055 0.00030 17 2S -0.06088 -0.33229 -0.05924 0.08533 0.04675 18 2PX 0.03088 0.04523 -0.02103 -0.05788 -0.01278 19 2PY -0.04182 -0.10043 -0.08216 -0.17748 0.07774 20 2PZ -0.02348 0.00533 0.01662 0.05959 0.00764 21 3S -0.13847 0.61243 -0.13694 -0.17807 -0.20462 22 3PX 0.05635 -0.25444 0.13871 0.34536 -0.05887 23 3PY -0.15324 0.10520 0.10865 0.33928 -0.04964 24 3PZ -0.19362 0.21536 -0.02339 -0.46789 0.09415 25 4XX 0.01914 -0.15556 -0.20989 0.10454 0.10951 26 4YY -0.03063 0.21559 0.20243 -0.01480 -0.12312 27 4ZZ -0.00124 -0.14538 0.00754 -0.05817 0.00000 28 4XY -0.03808 0.03262 -0.01389 -0.09660 0.19654 29 4XZ -0.06223 -0.12765 0.14358 -0.11603 -0.04842 30 4YZ 0.01235 -0.14874 -0.00699 0.15026 -0.20402 31 3 C 1S -0.00092 0.00090 -0.00047 -0.02238 0.00854 32 2S 0.06212 -0.07403 -0.00391 -0.45038 -0.14099 33 2PX -0.02028 -0.03829 0.06484 0.04119 -0.10342 34 2PY -0.06502 0.02091 0.06629 -0.15532 -0.12439 35 2PZ -0.04870 -0.01929 0.02261 -0.05138 0.06914 36 3S -0.27054 -0.14604 0.11366 1.31291 -0.14525 37 3PX 0.18335 -0.20321 -0.21457 0.07916 0.23952 38 3PY 0.21530 -0.34671 0.24176 -0.16899 0.17816 39 3PZ -0.03379 0.25697 -0.17264 0.13908 -0.16008 40 4XX -0.03791 -0.09765 0.18824 -0.25745 -0.00298 41 4YY 0.10530 -0.03071 -0.08189 0.40708 0.00080 42 4ZZ -0.08173 0.07842 -0.04236 -0.09327 -0.03737 43 4XY 0.04896 -0.01402 -0.29697 0.13388 0.06869 44 4XZ -0.01297 -0.25161 0.00992 0.11382 -0.09550 45 4YZ -0.07501 0.04736 -0.10406 0.15442 -0.06260 46 4 C 1S -0.03184 0.03099 0.00552 0.00097 -0.01527 47 2S -0.31327 -0.12496 -0.24080 -0.14906 -0.04508 48 2PX 0.02980 -0.00914 0.06669 0.02870 0.05576 49 2PY -0.00269 -0.08253 -0.11088 -0.10596 0.05542 50 2PZ 0.01184 0.02285 0.01415 0.08712 0.03132 51 3S 1.12443 -0.29499 0.18967 0.13610 0.32558 52 3PX -0.19101 0.10220 0.10177 -0.51984 -0.16870 53 3PY 0.21099 0.29212 0.05765 0.60629 -0.18146 54 3PZ -0.16942 -0.03797 0.05768 -0.36447 -0.12825 55 4XX 0.01089 -0.29076 -0.00245 -0.07558 0.10321 56 4YY 0.02376 0.32146 0.22706 -0.05279 -0.18767 57 4ZZ -0.03296 -0.02347 -0.18635 0.16026 0.08941 58 4XY 0.01973 -0.13196 -0.24610 -0.05136 -0.00663 59 4XZ 0.06175 -0.21210 0.09432 -0.16603 0.05253 60 4YZ -0.00773 0.04116 -0.01588 -0.30050 0.03008 61 5 C 1S 0.03181 0.03102 0.00552 -0.00097 -0.01526 62 2S 0.31320 -0.12477 -0.24065 0.14906 -0.04507 63 2PX -0.02988 -0.00916 0.06669 -0.02872 0.05573 64 2PY -0.00284 0.08250 0.11091 -0.10597 -0.05548 65 2PZ -0.01180 0.02286 0.01408 -0.08709 0.03138 66 3S -1.12398 -0.29569 0.18918 -0.13625 0.32532 67 3PX 0.19101 0.10219 0.10197 0.51994 -0.16861 68 3PY 0.21153 -0.29181 -0.05775 0.60629 0.18187 69 3PZ 0.16963 -0.03795 0.05803 0.36449 -0.12834 70 4XX -0.01056 -0.29072 -0.00246 0.07555 0.10325 71 4YY -0.02401 0.32142 0.22706 0.05273 -0.18770 72 4ZZ 0.03291 -0.02348 -0.18634 -0.16015 0.08939 73 4XY 0.01958 0.13209 0.24598 -0.05132 0.00675 74 4XZ -0.06155 -0.21221 0.09436 0.16612 0.05253 75 4YZ -0.00777 -0.04131 0.01589 -0.30049 -0.03021 76 6 C 1S 0.00092 0.00091 -0.00049 0.02237 0.00856 77 2S -0.06230 -0.07379 -0.00429 0.45031 -0.14069 78 2PX 0.02046 -0.03832 0.06487 -0.04117 -0.10344 79 2PY -0.06505 -0.02098 -0.06625 -0.15535 0.12433 80 2PZ 0.04868 -0.01929 0.02267 0.05140 0.06909 81 3S 0.27139 -0.14678 0.11495 -1.31238 -0.14602 82 3PX -0.18335 -0.20313 -0.21474 -0.07915 0.23967 83 3PY 0.21427 0.34688 -0.24198 -0.16913 -0.17846 84 3PZ 0.03341 0.25704 -0.17269 -0.13908 -0.16003 85 4XX 0.03825 -0.09768 0.18838 0.25756 -0.00293 86 4YY -0.10557 -0.03091 -0.08178 -0.40711 0.00056 87 4ZZ 0.08183 0.07861 -0.04256 0.09323 -0.03722 88 4XY 0.04918 0.01397 0.29700 0.13383 -0.06863 89 4XZ 0.01335 -0.25165 0.00991 -0.11375 -0.09553 90 4YZ -0.07494 -0.04741 0.10418 0.15456 0.06254 91 7 H 1S 0.10298 0.10242 0.07325 0.19703 0.17385 92 2S 0.07091 0.01817 -0.02617 0.03621 0.02152 93 8 H 1S -0.10277 0.10232 0.07331 -0.19696 0.17373 94 2S -0.07103 0.01813 -0.02615 -0.03622 0.02156 95 9 H 1S -0.00724 -0.00990 0.16434 -0.51557 0.04217 96 2S 0.15115 -0.14794 0.07187 -0.05845 0.06076 97 10 H 1S -0.12360 0.25384 0.17357 -0.12580 -0.08074 98 2S -0.13108 -0.00160 -0.06370 0.03168 -0.07937 99 11 H 1S 0.12340 0.25390 0.17366 0.12584 -0.08071 100 2S 0.13084 -0.00155 -0.06365 -0.03164 -0.07933 101 12 H 1S 0.00755 -0.00971 0.16418 0.51559 0.04253 102 2S -0.15081 -0.14795 0.07182 0.05846 0.06085 103 13 H 1S 0.09051 0.22375 -0.12167 -0.12721 -0.08408 104 2S -0.01297 -0.03383 -0.02110 -0.28850 0.07772 105 14 H 1S -0.09074 0.22365 -0.12161 0.12716 -0.08410 106 2S 0.01285 -0.03384 -0.02105 0.28846 0.07779 107 15 C 1S 0.00837 0.01014 -0.00139 -0.01407 -0.00144 108 2S 0.12292 0.02826 0.13511 -0.13277 0.21200 109 2PX 0.01874 -0.08755 0.07036 -0.06274 -0.12015 110 2PY -0.18550 -0.00140 0.00914 -0.04396 0.02247 111 2PZ -0.02092 0.05394 -0.04874 -0.02393 0.07415 112 3S 0.22138 0.10192 -0.25745 0.61339 0.17098 113 3PX 0.07275 0.01345 -0.06496 -0.08221 0.17733 114 3PY -0.80607 0.07314 0.04019 0.01493 0.29296 115 3PZ 0.63143 0.06650 -0.25080 0.35298 -0.34310 116 4XX -0.00758 0.04195 -0.13791 -0.01669 -0.10764 117 4YY 0.04559 0.02452 0.08134 0.04685 0.10554 118 4ZZ -0.03318 -0.02738 0.00728 0.00809 -0.01196 119 4XY -0.27402 -0.03967 -0.00624 0.03128 0.09396 120 4XZ 0.17050 0.17973 -0.14889 0.05911 0.22151 121 4YZ 0.05640 0.13123 -0.22145 0.02813 -0.22493 122 16 C 1S -0.00835 0.01015 -0.00141 0.01407 -0.00145 123 2S -0.12241 0.02859 0.13462 0.13276 0.21234 124 2PX -0.01891 -0.08749 0.07027 0.06279 -0.12019 125 2PY -0.18562 0.00134 -0.00911 -0.04400 -0.02234 126 2PZ 0.02134 0.05399 -0.04877 0.02392 0.07427 127 3S -0.22210 0.10024 -0.25556 -0.61358 0.17063 128 3PX -0.07279 0.01364 -0.06507 0.08215 0.17719 129 3PY -0.80599 -0.07379 -0.03991 0.01505 -0.29300 130 3PZ -0.63162 0.06565 -0.25044 -0.35295 -0.34338 131 4XX 0.00730 0.04188 -0.13782 0.01663 -0.10774 132 4YY -0.04524 0.02446 0.08142 -0.04679 0.10574 133 4ZZ 0.03302 -0.02731 0.00717 -0.00812 -0.01206 134 4XY -0.27362 0.03966 0.00613 0.03129 -0.09376 135 4XZ -0.17021 0.17961 -0.14889 -0.05920 0.22162 136 4YZ 0.05597 -0.13121 0.22138 0.02813 0.22490 137 17 C 1S -0.00002 -0.01989 0.01310 0.00001 -0.02276 138 2S -0.00018 -0.21753 0.13178 0.00003 -0.06185 139 2PX -0.00007 -0.01858 -0.04908 -0.00001 0.00808 140 2PY -0.04606 0.00002 -0.00003 -0.10174 0.00020 141 2PZ 0.00004 -0.00154 -0.00205 0.00002 -0.03365 142 3S 0.00054 0.82885 -0.80694 -0.00020 0.47163 143 3PX 0.00061 0.40514 -0.51723 0.00005 -0.37605 144 3PY -0.19163 -0.00002 0.00000 0.04650 -0.00014 145 3PZ 0.00012 -0.04787 -0.11642 0.00010 -0.39630 146 4XX 0.00013 0.08979 0.10208 -0.00005 0.28116 147 4YY -0.00036 -0.16319 -0.01012 0.00002 -0.30415 148 4ZZ 0.00026 0.09536 -0.09598 0.00002 0.02594 149 4XY -0.05585 -0.00001 0.00002 0.17058 -0.00027 150 4XZ -0.00019 -0.10469 0.11033 -0.00002 0.07875 151 4YZ 0.10770 0.00004 -0.00003 -0.09287 0.00032 152 18 H 1S -0.36601 0.12198 -0.22661 0.01833 -0.25837 153 2S -0.35138 -0.04408 0.01572 -0.05857 -0.19273 154 19 H 1S -0.00032 -0.16416 0.21645 -0.00001 0.02316 155 2S -0.00005 -0.10703 0.17349 -0.00002 0.12479 156 20 H 1S 0.36651 0.12212 -0.22655 -0.01831 -0.25844 157 2S 0.35126 -0.04384 0.01578 0.05867 -0.19264 158 21 O 1S -0.01508 0.01040 -0.01791 0.01371 -0.01443 159 2S 0.01780 0.26962 -0.24344 -0.03286 0.28899 160 2PX 0.00859 0.05241 -0.06138 0.03564 0.05754 161 2PY -0.21170 -0.03263 0.02562 0.07798 -0.09300 162 2PZ 0.05559 -0.00192 -0.07258 -0.09253 -0.13615 163 3S 0.17637 -0.76100 0.83098 -0.28124 -0.27754 164 3PX -0.05466 -0.15241 0.20887 -0.15381 0.06866 165 3PY 0.29783 0.19155 -0.27813 -0.07133 0.02830 166 3PZ -0.14167 -0.01390 0.20873 0.18123 0.27669 167 4XX 0.07845 0.05578 -0.05251 0.00785 -0.03672 168 4YY -0.44200 0.11093 -0.10653 0.08146 0.07365 169 4ZZ 0.29942 -0.01668 0.01190 -0.03835 0.05527 170 4XY 0.24538 0.00656 -0.11413 0.05770 -0.15932 171 4XZ -0.17120 0.00803 0.07738 0.04297 0.21481 172 4YZ -0.12651 0.06803 -0.13219 -0.02461 -0.12413 173 22 O 1S 0.01509 0.01039 -0.01789 -0.01372 -0.01441 174 2S -0.01765 0.26934 -0.24315 0.03271 0.28872 175 2PX -0.00858 0.05238 -0.06136 -0.03564 0.05772 176 2PY -0.21162 0.03254 -0.02561 0.07798 0.09276 177 2PZ -0.05546 -0.00193 -0.07256 0.09255 -0.13635 178 3S -0.17687 -0.76010 0.83007 0.28157 -0.27728 179 3PX 0.05441 -0.15214 0.20861 0.15378 0.06849 180 3PY 0.29760 -0.19128 0.27801 -0.07130 -0.02808 181 3PZ 0.14151 -0.01392 0.20879 -0.18128 0.27696 182 4XX -0.07843 0.05574 -0.05245 -0.00783 -0.03676 183 4YY 0.44205 0.11093 -0.10639 -0.08152 0.07369 184 4ZZ -0.29934 -0.01678 0.01186 0.03833 0.05519 185 4XY 0.24532 -0.00651 0.11422 0.05761 0.15910 186 4XZ 0.17134 0.00814 0.07729 -0.04302 0.21468 187 4YZ -0.12693 -0.06811 0.13223 -0.02461 0.12438 188 23 H 1S 0.00001 -0.05451 -0.13322 0.00008 -0.38123 189 2S 0.00021 0.06028 -0.06773 0.00005 -0.19218 141 142 143 144 145 V V V V V Eigenvalues -- 1.97828 1.98101 2.00055 2.01934 2.04153 1 1 C 1S 0.00022 0.00209 0.01314 -0.00286 0.01246 2 2S -0.16076 -0.21529 0.04740 -0.06080 0.08257 3 2PX 0.04435 0.07411 0.00708 0.02304 -0.00571 4 2PY 0.09782 0.07820 -0.11702 -0.01889 -0.06558 5 2PZ -0.04511 -0.07265 0.05059 0.02860 0.03879 6 3S 0.33654 0.17462 -0.65736 0.06207 -0.45335 7 3PX 0.01691 0.05731 0.13788 -0.11185 0.18116 8 3PY -0.36086 -0.36665 0.05245 -0.05198 0.10220 9 3PZ 0.00095 -0.00085 -0.09388 0.08040 -0.20308 10 4XX 0.05148 0.02350 0.08289 0.06096 0.03495 11 4YY -0.05683 -0.07716 -0.10627 -0.08427 -0.02086 12 4ZZ 0.00898 0.04689 0.05044 0.04567 0.01061 13 4XY 0.10501 0.12015 -0.24317 -0.02800 -0.08034 14 4XZ -0.09904 -0.08212 0.08655 -0.00279 0.14105 15 4YZ -0.01806 0.05064 0.32312 0.08075 0.12346 16 2 C 1S -0.00022 -0.00209 0.01314 -0.00286 0.01246 17 2S 0.16083 0.21530 0.04702 -0.06060 0.08243 18 2PX -0.04436 -0.07411 0.00721 0.02299 -0.00568 19 2PY 0.09800 0.07829 0.11692 0.01893 0.06556 20 2PZ 0.04514 0.07267 0.05047 0.02864 0.03875 21 3S -0.33692 -0.17469 -0.65668 0.06143 -0.45279 22 3PX -0.01703 -0.05736 0.13779 -0.11167 0.18102 23 3PY -0.36103 -0.36677 -0.05190 0.05168 -0.10208 24 3PZ -0.00078 0.00086 -0.09368 0.08013 -0.20287 25 4XX -0.05125 -0.02340 0.08294 0.06097 0.03494 26 4YY 0.05658 0.07709 -0.10651 -0.08424 -0.02094 27 4ZZ -0.00899 -0.04694 0.05063 0.04562 0.01070 28 4XY 0.10544 0.12030 0.24304 0.02805 0.08032 29 4XZ 0.09892 0.08209 0.08637 -0.00277 0.14100 30 4YZ -0.01855 0.05042 -0.32314 -0.08071 -0.12349 31 3 C 1S 0.02150 0.02664 -0.01447 -0.00219 -0.00018 32 2S 0.23813 0.16778 -0.71193 0.00377 -0.31323 33 2PX -0.03049 0.00143 -0.05449 -0.04533 0.01652 34 2PY 0.04186 -0.00722 -0.15612 -0.01470 -0.08953 35 2PZ -0.06257 -0.13308 0.08266 0.04336 -0.02912 36 3S -0.68695 -0.79059 1.44934 -0.11512 0.58223 37 3PX 0.14373 0.12923 0.01416 0.00477 0.12279 38 3PY 0.17963 -0.01239 0.63473 -0.17934 0.64194 39 3PZ 0.21724 0.48589 -0.12722 -0.17827 0.01622 40 4XX -0.01842 -0.16028 0.02145 -0.03461 0.00193 41 4YY -0.19454 -0.07966 -0.15614 0.05914 -0.07028 42 4ZZ 0.19225 0.24225 0.14187 -0.05449 0.11653 43 4XY -0.03987 0.02366 0.10289 -0.07685 -0.00361 44 4XZ -0.01616 -0.02144 -0.03514 -0.07351 0.00910 45 4YZ 0.13677 0.27112 -0.05101 -0.06648 -0.00927 46 4 C 1S 0.01736 0.02165 0.01874 -0.00580 0.00655 47 2S -0.02806 -0.18007 0.10137 -0.02117 -0.13071 48 2PX -0.01994 -0.00653 -0.00915 0.03792 -0.01754 49 2PY 0.03323 0.02677 0.06325 -0.02087 0.02120 50 2PZ 0.08078 0.14849 0.05688 -0.00177 0.07395 51 3S -0.33140 -0.10454 -0.61344 0.16370 -0.07786 52 3PX -0.11897 -0.39763 -0.03424 0.06060 -0.12341 53 3PY -0.28549 -0.08573 -0.01297 0.01488 -0.08628 54 3PZ -0.16247 -0.40494 0.17310 -0.07539 0.00417 55 4XX 0.01585 -0.06782 -0.03368 0.02144 -0.05617 56 4YY -0.04714 -0.07078 -0.00790 -0.03810 0.05076 57 4ZZ 0.03827 0.17043 0.06954 0.01612 0.03147 58 4XY -0.17613 -0.22104 -0.05188 -0.10339 0.03690 59 4XZ -0.08604 -0.20912 -0.01137 0.03181 -0.00561 60 4YZ 0.08547 -0.00728 0.10393 -0.04283 0.13132 61 5 C 1S -0.01736 -0.02163 0.01876 -0.00580 0.00656 62 2S 0.02807 0.18011 0.10111 -0.02100 -0.13085 63 2PX 0.01997 0.00648 -0.00919 0.03792 -0.01753 64 2PY 0.03310 0.02672 -0.06327 0.02088 -0.02120 65 2PZ -0.08071 -0.14845 0.05707 -0.00188 0.07403 66 3S 0.33141 0.10396 -0.61349 0.16369 -0.07782 67 3PX 0.11873 0.39767 -0.03448 0.06093 -0.12369 68 3PY -0.28526 -0.08581 0.01305 -0.01493 0.08632 69 3PZ 0.16238 0.40501 0.17266 -0.07511 0.00396 70 4XX -0.01588 0.06752 -0.03378 0.02146 -0.05619 71 4YY 0.04696 0.07091 -0.00803 -0.03806 0.05069 72 4ZZ -0.03804 -0.17025 0.06979 0.01603 0.03156 73 4XY -0.17615 -0.22101 0.05211 0.10327 -0.03681 74 4XZ 0.08600 0.20901 -0.01160 0.03189 -0.00566 75 4YZ 0.08529 -0.00745 -0.10390 0.04283 -0.13133 76 6 C 1S -0.02149 -0.02663 -0.01444 -0.00220 -0.00018 77 2S -0.23867 -0.16816 -0.71180 0.00378 -0.31329 78 2PX 0.03032 -0.00145 -0.05445 -0.04533 0.01654 79 2PY 0.04215 -0.00709 0.15616 0.01469 0.08955 80 2PZ 0.06265 0.13305 0.08248 0.04344 -0.02918 81 3S 0.68721 0.79108 1.44867 -0.11513 0.58237 82 3PX -0.14335 -0.12921 0.01419 0.00461 0.12287 83 3PY 0.17914 -0.01268 -0.63492 0.17960 -0.64218 84 3PZ -0.21736 -0.48565 -0.12657 -0.17854 0.01644 85 4XX 0.01832 0.16019 0.02133 -0.03454 0.00191 86 4YY 0.19452 0.07965 -0.15621 0.05919 -0.07033 87 4ZZ -0.19220 -0.24216 0.14209 -0.05463 0.11662 88 4XY -0.04012 0.02347 -0.10284 0.07685 0.00360 89 4XZ 0.01600 0.02140 -0.03514 -0.07351 0.00912 90 4YZ 0.13672 0.27100 0.05076 0.06660 0.00921 91 7 H 1S -0.09388 -0.06126 0.30273 0.06089 0.13019 92 2S 0.05995 0.04624 -0.07930 0.02752 -0.10680 93 8 H 1S 0.09425 0.06140 0.30266 0.06090 0.13016 94 2S -0.05997 -0.04630 -0.07918 0.02741 -0.10674 95 9 H 1S 0.26406 0.12307 0.07278 -0.05716 0.14407 96 2S 0.08712 0.06595 0.06722 -0.07657 0.16273 97 10 H 1S 0.00184 -0.01238 0.10615 0.03089 0.01867 98 2S 0.01466 -0.11392 0.02946 0.04777 -0.10348 99 11 H 1S -0.00187 0.01254 0.10617 0.03093 0.01864 100 2S -0.01473 0.11399 0.02941 0.04783 -0.10357 101 12 H 1S -0.26397 -0.12303 0.07295 -0.05725 0.14414 102 2S -0.08702 -0.06595 0.06732 -0.07666 0.16280 103 13 H 1S -0.08051 -0.17154 0.05734 -0.08970 0.07371 104 2S -0.01691 -0.12352 0.03643 0.02504 0.02167 105 14 H 1S 0.08057 0.17175 0.05720 -0.08962 0.07366 106 2S 0.01701 0.12350 0.03635 0.02514 0.02158 107 15 C 1S 0.01269 0.01708 0.00850 0.00490 0.00219 108 2S 0.42783 0.28687 -0.04417 0.16439 0.30806 109 2PX 0.00494 0.12710 0.12067 0.04872 0.03454 110 2PY -0.05043 0.03767 0.09398 -0.20065 -0.19549 111 2PZ 0.08727 -0.01753 -0.04844 0.05647 -0.01696 112 3S -1.12052 -1.19421 -0.52530 -0.20873 -0.08258 113 3PX -0.04172 -0.26060 -0.27733 -0.15648 -0.01668 114 3PY 0.20569 -0.00092 -0.39446 0.09548 0.43769 115 3PZ -0.30238 -0.17959 0.07146 0.09194 -0.23705 116 4XX -0.08613 -0.08404 -0.09486 0.33038 0.02753 117 4YY 0.08030 -0.05167 0.18172 -0.35610 -0.29911 118 4ZZ 0.00643 0.07462 -0.14930 0.05705 0.28455 119 4XY -0.12868 -0.00983 -0.07246 -0.12461 0.02117 120 4XZ 0.08791 -0.09323 -0.23355 -0.06511 -0.17952 121 4YZ -0.01918 -0.02419 0.11115 0.25491 -0.18328 122 16 C 1S -0.01268 -0.01709 0.00853 0.00490 0.00218 123 2S -0.42777 -0.28715 -0.04378 0.16428 0.30790 124 2PX -0.00508 -0.12704 0.12073 0.04872 0.03454 125 2PY -0.05056 0.03762 -0.09398 0.20061 0.19550 126 2PZ -0.08719 0.01745 -0.04840 0.05641 -0.01702 127 3S 1.12083 1.19435 -0.52652 -0.20904 -0.08168 128 3PX 0.04190 0.26051 -0.27758 -0.15621 -0.01712 129 3PY 0.20554 -0.00071 0.39447 -0.09591 -0.43731 130 3PZ 0.30204 0.17983 0.07151 0.09172 -0.23668 131 4XX 0.08590 0.08402 -0.09493 0.33045 0.02754 132 4YY -0.08000 0.05173 0.18169 -0.35622 -0.29903 133 4ZZ -0.00652 -0.07467 -0.14922 0.05709 0.28450 134 4XY -0.12881 -0.00983 0.07254 0.12452 -0.02125 135 4XZ -0.08762 0.09310 -0.23348 -0.06521 -0.17953 136 4YZ -0.01898 -0.02433 -0.11117 -0.25481 0.18337 137 17 C 1S 0.00000 0.00001 0.03157 -0.02233 -0.03146 138 2S -0.00004 0.00003 0.08924 0.02851 -0.02683 139 2PX -0.00002 0.00000 -0.09475 0.04578 0.12529 140 2PY -0.30030 0.16784 0.00003 -0.00003 -0.00002 141 2PZ 0.00005 0.00003 0.03836 -0.15599 -0.01717 142 3S 0.00002 -0.00034 -0.97414 0.81994 0.86545 143 3PX -0.00003 0.00022 -0.03290 -0.54391 0.39742 144 3PY 0.17224 -0.13371 -0.00001 -0.00001 0.00004 145 3PZ -0.00011 0.00024 0.15089 -0.47386 0.46262 146 4XX 0.00009 -0.00016 -0.04316 0.31200 -0.24922 147 4YY -0.00022 0.00016 0.15816 -0.06821 -0.06613 148 4ZZ 0.00012 -0.00002 -0.12922 -0.19957 0.34030 149 4XY 0.40426 -0.30864 -0.00004 0.00004 0.00004 150 4XZ -0.00007 -0.00002 -0.11035 0.11713 0.35827 151 4YZ -0.42282 0.28584 0.00001 -0.00003 0.00002 152 18 H 1S -0.09309 -0.07904 0.16526 0.28135 -0.27920 153 2S 0.05238 -0.06885 0.21038 -0.03567 -0.09281 154 19 H 1S -0.00002 -0.00004 0.21947 0.19808 -0.60080 155 2S 0.00005 -0.00005 0.00904 0.03183 -0.13672 156 20 H 1S 0.09288 0.07915 0.16505 0.28149 -0.27923 157 2S -0.05257 0.06897 0.21026 -0.03554 -0.09292 158 21 O 1S 0.00968 -0.01963 -0.00312 0.02233 0.00280 159 2S -0.28419 -0.07910 -0.39976 0.05205 0.17492 160 2PX 0.12394 -0.16440 -0.06294 -0.24734 -0.05501 161 2PY 0.17040 -0.14201 0.06942 -0.00235 -0.03520 162 2PZ -0.14462 0.08514 0.01801 0.08258 0.12267 163 3S 0.48725 0.49640 0.83470 -0.45888 -0.38112 164 3PX -0.02937 0.37036 0.07081 0.42597 0.07654 165 3PY -0.19677 0.08101 -0.17944 0.20354 0.08805 166 3PZ 0.14749 -0.14905 0.01030 -0.01437 -0.29292 167 4XX -0.05588 0.08358 0.01646 -0.09492 0.10446 168 4YY 0.00138 -0.19255 -0.13294 -0.01324 0.09058 169 4ZZ -0.04091 0.03238 -0.04839 0.18378 -0.14726 170 4XY 0.19312 -0.03262 0.06275 -0.26859 0.02642 171 4XZ -0.04399 0.11242 -0.08641 -0.02843 0.01766 172 4YZ -0.15097 0.08932 -0.06441 -0.06547 0.22760 173 22 O 1S -0.00969 0.01963 -0.00313 0.02233 0.00281 174 2S 0.28443 0.07891 -0.39986 0.05200 0.17504 175 2PX -0.12378 0.16446 -0.06294 -0.24735 -0.05503 176 2PY 0.17051 -0.14209 -0.06940 0.00233 0.03525 177 2PZ 0.14444 -0.08506 0.01798 0.08261 0.12266 178 3S -0.48737 -0.49614 0.83495 -0.45868 -0.38161 179 3PX 0.02920 -0.37060 0.07092 0.42599 0.07648 180 3PY -0.19675 0.08113 0.17942 -0.20340 -0.08822 181 3PZ -0.14718 0.14887 0.01027 -0.01438 -0.29281 182 4XX 0.05590 -0.08350 0.01646 -0.09497 0.10452 183 4YY -0.00135 0.19254 -0.13301 -0.01314 0.09055 184 4ZZ 0.04093 -0.03253 -0.04835 0.18371 -0.14721 185 4XY 0.19314 -0.03286 -0.06288 0.26871 -0.02640 186 4XZ 0.04414 -0.11257 -0.08638 -0.02848 0.01766 187 4YZ -0.15088 0.08916 0.06445 0.06544 -0.22764 188 23 H 1S -0.00006 0.00023 0.16959 -0.50492 0.10638 189 2S -0.00002 0.00011 0.13291 -0.24574 0.04505 146 147 148 149 150 V V V V V Eigenvalues -- 2.08885 2.12026 2.14078 2.16026 2.23003 1 1 C 1S -0.02420 0.00766 -0.00693 0.00308 -0.00494 2 2S -0.50735 0.37202 0.10836 0.03803 0.03633 3 2PX 0.05221 -0.14153 -0.00795 -0.00350 0.00803 4 2PY 0.16455 -0.05259 -0.06221 -0.02741 -0.07310 5 2PZ -0.06289 0.11546 0.02163 0.00762 -0.03312 6 3S 0.61295 -0.94771 0.35009 -0.08875 -0.28828 7 3PX -0.36098 0.37264 -0.04513 0.05147 -0.09222 8 3PY -0.22655 0.32653 0.19181 0.08908 0.22262 9 3PZ 0.36934 -0.32227 0.14586 0.00135 -0.13516 10 4XX -0.07830 0.04209 -0.05225 -0.01341 0.09933 11 4YY 0.24064 0.11407 -0.18219 -0.03660 0.03311 12 4ZZ -0.22855 -0.11397 0.25481 0.06669 -0.18357 13 4XY -0.17197 0.08373 0.04905 -0.05177 0.09606 14 4XZ -0.21392 0.18797 -0.15468 -0.01366 -0.06062 15 4YZ 0.07713 0.08031 0.00170 0.06109 0.18844 16 2 C 1S -0.02421 -0.00766 -0.00692 0.00308 0.00494 17 2S -0.50749 -0.37210 0.10835 0.03807 -0.03635 18 2PX 0.05222 0.14153 -0.00786 -0.00353 -0.00803 19 2PY -0.16455 -0.05265 0.06221 0.02741 -0.07307 20 2PZ -0.06288 -0.11547 0.02157 0.00764 0.03311 21 3S 0.61387 0.94796 0.34912 -0.08844 0.28844 22 3PX -0.36131 -0.37277 -0.04491 0.05135 0.09215 23 3PY 0.22694 0.32663 -0.19204 -0.08901 0.22258 24 3PZ 0.36965 0.32227 0.14546 0.00151 0.13513 25 4XX -0.07826 -0.04203 -0.05220 -0.01336 -0.09921 26 4YY 0.24060 -0.11403 -0.18223 -0.03660 -0.03313 27 4ZZ -0.22855 0.11384 0.25476 0.06666 0.18347 28 4XY 0.17202 0.08370 -0.04903 0.05174 0.09608 29 4XZ -0.21398 -0.18805 -0.15475 -0.01364 0.06056 30 4YZ -0.07717 0.08041 -0.00158 -0.06110 0.18853 31 3 C 1S -0.00632 0.00568 0.00623 0.00598 -0.00034 32 2S -0.02710 0.18590 -0.02871 -0.13018 0.16870 33 2PX -0.11309 -0.10395 0.02679 0.00505 0.01182 34 2PY 0.01547 -0.04340 -0.03290 -0.07833 0.03844 35 2PZ 0.21732 0.01082 -0.02865 -0.00455 0.02014 36 3S -0.13416 -0.69455 -0.20428 -0.00806 -0.26142 37 3PX -0.16408 0.42075 -0.44380 -0.05105 -0.04370 38 3PY -0.18512 -0.14829 -0.35683 0.25445 -0.29818 39 3PZ -0.09377 0.06960 -0.07525 -0.06416 -0.18470 40 4XX 0.19723 -0.22893 -0.08152 0.02957 -0.14363 41 4YY -0.02398 0.09722 0.17617 0.06555 0.14392 42 4ZZ -0.20310 0.06139 -0.12684 -0.07142 -0.00860 43 4XY -0.04168 0.27313 -0.16226 -0.11499 -0.06962 44 4XZ -0.10194 -0.19418 -0.08343 -0.06168 0.02306 45 4YZ -0.09041 -0.06864 -0.09302 -0.05966 -0.00264 46 4 C 1S -0.00784 0.01015 -0.01557 -0.01196 -0.00441 47 2S 0.42792 0.26061 0.19508 -0.04766 -0.11220 48 2PX 0.01451 0.00899 0.02611 0.02389 0.03448 49 2PY 0.12057 0.03420 0.08260 0.03280 -0.02765 50 2PZ -0.09793 -0.05366 -0.09487 0.00050 0.00939 51 3S -0.16569 -0.44288 0.12664 0.24035 0.51144 52 3PX -0.06186 -0.09182 0.57239 0.00604 -0.04616 53 3PY -0.21712 -0.15917 -0.09758 -0.15001 0.11232 54 3PZ 0.33240 -0.00010 0.17786 0.01127 -0.03806 55 4XX 0.41135 -0.14030 -0.15276 0.01602 0.12099 56 4YY -0.21650 0.07221 -0.17043 -0.06507 -0.01465 57 4ZZ -0.24202 0.03003 0.24563 0.02933 -0.07155 58 4XY 0.00403 0.13835 -0.42656 -0.10133 -0.10143 59 4XZ -0.03480 0.05557 0.17136 0.01730 0.12110 60 4YZ -0.15246 0.13876 -0.07723 0.04738 -0.00655 61 5 C 1S -0.00785 -0.01015 -0.01558 -0.01195 0.00441 62 2S 0.42779 -0.26078 0.19494 -0.04756 0.11225 63 2PX 0.01450 -0.00898 0.02611 0.02388 -0.03447 64 2PY -0.12060 0.03428 -0.08258 -0.03281 -0.02765 65 2PZ -0.09787 0.05366 -0.09490 0.00053 -0.00942 66 3S -0.16561 0.44316 0.12754 0.23979 -0.51144 67 3PX -0.06178 0.09163 0.57252 0.00594 0.04626 68 3PY 0.21712 -0.15922 0.09739 0.15018 0.11233 69 3PZ 0.33241 -0.00011 0.17782 0.01133 0.03808 70 4XX 0.41135 0.14024 -0.15263 0.01599 -0.12104 71 4YY -0.21646 -0.07208 -0.17048 -0.06509 0.01467 72 4ZZ -0.24205 -0.03008 0.24558 0.02937 0.07158 73 4XY -0.00412 0.13821 0.42674 0.10134 -0.10138 74 4XZ -0.03470 -0.05566 0.17119 0.01728 -0.12107 75 4YZ 0.15243 0.13873 0.07739 -0.04743 -0.00652 76 6 C 1S -0.00633 -0.00565 0.00625 0.00598 0.00035 77 2S -0.02731 -0.18565 -0.02843 -0.13027 -0.16860 78 2PX -0.11303 0.10390 0.02679 0.00505 -0.01182 79 2PY -0.01540 -0.04340 0.03283 0.07836 0.03844 80 2PZ 0.21729 -0.01083 -0.02865 -0.00458 -0.02014 81 3S -0.13343 0.69359 -0.20533 -0.00767 0.26115 82 3PX -0.16411 -0.42043 -0.44406 -0.05091 0.04371 83 3PY 0.18471 -0.14815 0.35753 -0.25474 -0.29808 84 3PZ -0.09382 -0.06945 -0.07541 -0.06406 0.18481 85 4XX 0.19731 0.22898 -0.08146 0.02952 0.14369 86 4YY -0.02398 -0.09732 0.17623 0.06555 -0.14394 87 4ZZ -0.20315 -0.06132 -0.12696 -0.07138 0.00854 88 4XY 0.04169 0.27305 0.16246 0.11491 -0.06970 89 4XZ -0.10190 0.19410 -0.08338 -0.06173 -0.02308 90 4YZ 0.09039 -0.06871 0.09295 0.05963 -0.00266 91 7 H 1S 0.09187 0.09757 -0.14127 0.02353 0.04701 92 2S 0.12201 -0.14745 0.03599 -0.01553 -0.05373 93 8 H 1S 0.09190 -0.09760 -0.14132 0.02357 -0.04706 94 2S 0.12214 0.14748 0.03587 -0.01550 0.05375 95 9 H 1S 0.01147 -0.04455 -0.16791 0.02348 -0.12647 96 2S -0.10642 0.06182 -0.14994 0.08991 -0.03815 97 10 H 1S -0.21117 0.04513 0.40570 0.05332 -0.05596 98 2S -0.06037 0.05247 -0.02627 -0.15331 -0.00815 99 11 H 1S -0.21115 -0.04522 0.40564 0.05337 0.05603 100 2S -0.06036 -0.05248 -0.02630 -0.15332 0.00818 101 12 H 1S 0.01151 0.04466 -0.16797 0.02351 0.12648 102 2S -0.10635 -0.06177 -0.15010 0.08999 0.03817 103 13 H 1S -0.10274 -0.12157 -0.36388 -0.08061 0.12618 104 2S -0.02392 0.01781 -0.17086 -0.01622 -0.05191 105 14 H 1S -0.10270 0.12172 -0.36378 -0.08068 -0.12623 106 2S -0.02389 -0.01776 -0.17083 -0.01623 0.05188 107 15 C 1S 0.00262 0.00050 -0.00366 0.02932 0.00929 108 2S 0.02994 0.33160 -0.22633 0.49978 0.01259 109 2PX 0.07174 0.14984 -0.01854 -0.01350 0.02870 110 2PY 0.00546 -0.00776 0.11521 -0.20760 0.07008 111 2PZ -0.04590 0.02240 -0.03356 0.07236 -0.00158 112 3S -0.18315 -1.23099 0.07111 -0.52702 -0.67562 113 3PX -0.23748 -0.15666 -0.08261 0.35610 0.19398 114 3PY -0.15421 0.12870 -0.30640 0.47257 0.42286 115 3PZ 0.20131 -0.63320 0.20104 -0.41029 -0.26972 116 4XX 0.01378 -0.06105 -0.04963 -0.15238 0.09884 117 4YY -0.04339 0.01524 0.10283 -0.22316 -0.06333 118 4ZZ 0.02226 -0.09774 -0.03577 0.42250 -0.03398 119 4XY -0.05167 -0.05828 -0.05415 0.03083 -0.19513 120 4XZ -0.02481 -0.41786 -0.01183 0.16816 0.07780 121 4YZ 0.04540 -0.00704 0.01939 -0.00844 -0.34115 122 16 C 1S 0.00262 -0.00051 -0.00364 0.02931 -0.00930 123 2S 0.02974 -0.33161 -0.22622 0.49982 -0.01281 124 2PX 0.07171 -0.14987 -0.01858 -0.01350 -0.02870 125 2PY -0.00547 -0.00765 -0.11523 0.20761 0.07001 126 2PZ -0.04592 -0.02238 -0.03353 0.07233 0.00155 127 3S -0.18239 1.23146 0.07034 -0.52693 0.67592 128 3PX -0.23747 0.15689 -0.08239 0.35593 -0.19403 129 3PY 0.15442 0.12840 0.30603 -0.47258 0.42300 130 3PZ 0.20160 0.63318 0.20081 -0.41032 0.26986 131 4XX 0.01384 0.06110 -0.04964 -0.15240 -0.09887 132 4YY -0.04340 -0.01540 0.10281 -0.22315 0.06328 133 4ZZ 0.02226 0.09785 -0.03571 0.42248 0.03407 134 4XY 0.05165 -0.05830 0.05415 -0.03086 -0.19518 135 4XZ -0.02478 0.41800 -0.01170 0.16807 -0.07780 136 4YZ -0.04541 -0.00706 -0.01940 0.00850 -0.34125 137 17 C 1S 0.00183 0.00000 0.00350 -0.02379 0.00000 138 2S -0.06291 0.00001 -0.11979 -0.54500 0.00005 139 2PX -0.01967 0.00002 -0.08078 -0.08789 0.00000 140 2PY -0.00001 -0.09728 0.00000 0.00001 -0.02679 141 2PZ 0.00601 0.00001 0.03125 0.05956 0.00000 142 3S 0.19777 -0.00004 0.19573 0.89066 -0.00008 143 3PX 0.36895 -0.00018 0.56906 0.79252 -0.00010 144 3PY 0.00002 0.07220 0.00004 -0.00006 -0.03449 145 3PZ 0.29252 -0.00020 0.40610 -0.46937 0.00003 146 4XX -0.07064 -0.00001 -0.01315 -0.36944 -0.00002 147 4YY 0.05372 0.00002 -0.04603 0.32829 -0.00007 148 4ZZ 0.04953 -0.00002 0.10234 0.04523 0.00010 149 4XY 0.00000 0.05165 0.00002 -0.00007 -0.49482 150 4XZ 0.07203 -0.00007 0.17825 -0.59135 0.00012 151 4YZ 0.00000 -0.11383 -0.00001 -0.00002 -0.43083 152 18 H 1S 0.09731 0.04050 0.07769 -0.13497 0.14473 153 2S 0.15449 0.04276 0.09063 -0.18536 0.08838 154 19 H 1S -0.18732 0.00011 -0.31817 0.05197 -0.00002 155 2S -0.11877 0.00006 -0.06779 0.04154 0.00002 156 20 H 1S 0.09731 -0.04059 0.07771 -0.13492 -0.14467 157 2S 0.15445 -0.04289 0.09071 -0.18537 -0.08835 158 21 O 1S 0.00836 0.00358 0.00123 0.01024 -0.00640 159 2S 0.02680 -0.40712 0.09692 -0.16465 -0.09703 160 2PX -0.02094 -0.12341 0.01874 0.10020 -0.04279 161 2PY -0.00414 0.11668 -0.03719 0.13019 0.01716 162 2PZ 0.04371 0.05935 0.05897 -0.07383 -0.06377 163 3S -0.25878 0.82557 -0.30442 0.11217 0.36426 164 3PX -0.03697 0.33802 -0.15673 0.05178 0.24593 165 3PY 0.11326 -0.20445 0.14587 -0.09997 -0.13450 166 3PZ -0.12549 -0.09407 -0.17314 -0.12463 0.17442 167 4XX 0.13457 -0.00351 0.09065 -0.21694 -0.11221 168 4YY 0.02504 -0.08769 0.06098 0.01718 -0.00471 169 4ZZ -0.12141 -0.04397 -0.11894 0.19820 0.08577 170 4XY 0.09776 0.02198 0.15986 0.00480 -0.29769 171 4XZ -0.04801 -0.06938 -0.03875 -0.05659 0.05801 172 4YZ 0.09316 -0.01360 0.10202 -0.01174 -0.24750 173 22 O 1S 0.00837 -0.00358 0.00122 0.01025 0.00640 174 2S 0.02690 0.40713 0.09696 -0.16466 0.09712 175 2PX -0.02091 0.12344 0.01879 0.10019 0.04278 176 2PY 0.00415 0.11663 0.03723 -0.13023 0.01720 177 2PZ 0.04371 -0.05943 0.05894 -0.07380 0.06379 178 3S -0.25914 -0.82560 -0.30426 0.11213 -0.36443 179 3PX -0.03712 -0.33803 -0.15675 0.05180 -0.24601 180 3PY -0.11331 -0.20431 -0.14586 0.09996 -0.13456 181 3PZ -0.12545 0.09424 -0.17311 -0.12463 -0.17439 182 4XX 0.13456 0.00334 0.09064 -0.21690 0.11208 183 4YY 0.02507 0.08769 0.06097 0.01718 0.00469 184 4ZZ -0.12139 0.04414 -0.11892 0.19816 -0.08561 185 4XY -0.09774 0.02209 -0.15985 -0.00482 -0.29768 186 4XZ -0.04802 0.06938 -0.03865 -0.05661 -0.05801 187 4YZ -0.09319 -0.01356 -0.10207 0.01178 -0.24753 188 23 H 1S 0.11022 -0.00003 0.08836 0.37317 -0.00003 189 2S 0.14950 -0.00010 0.26591 0.05092 -0.00002 151 152 153 154 155 V V V V V Eigenvalues -- 2.25489 2.26210 2.27979 2.29194 2.30952 1 1 C 1S -0.00530 -0.02236 0.00026 0.01261 -0.02777 2 2S -0.29579 -0.28936 -0.03841 0.17019 -0.54379 3 2PX 0.06242 -0.02088 0.01865 0.03330 0.11284 4 2PY 0.06912 -0.02373 0.03758 0.04667 -0.05112 5 2PZ -0.07945 -0.02838 0.01419 0.04477 -0.11648 6 3S 0.31936 3.01809 -0.05315 -1.29155 2.45301 7 3PX -0.23151 -0.87860 0.07185 0.80788 -1.07210 8 3PY -0.03433 -1.00965 -0.01042 0.62407 -0.85875 9 3PZ 0.03545 1.37563 -0.03873 -0.44000 0.91955 10 4XX 0.14098 -0.20833 -0.13503 -0.32792 0.16181 11 4YY 0.15644 0.06726 0.10503 -0.06410 -0.03631 12 4ZZ -0.28964 0.20344 0.00899 0.34040 -0.12938 13 4XY -0.02789 0.01951 0.03298 -0.34212 0.02180 14 4XZ -0.10427 -0.02008 0.02589 0.00222 -0.17996 15 4YZ -0.08161 0.06007 0.05731 -0.30642 0.22937 16 2 C 1S -0.00536 0.02235 0.00027 -0.01261 0.02773 17 2S -0.29663 0.28848 -0.03825 -0.17038 0.54313 18 2PX 0.06238 0.02108 0.01866 -0.03325 -0.11272 19 2PY -0.06908 -0.02396 -0.03767 0.04655 -0.05153 20 2PZ -0.07953 0.02816 0.01426 -0.04476 0.11661 21 3S 0.32753 -3.01744 -0.05407 1.29166 -2.45170 22 3PX -0.23397 0.87803 0.07276 -0.80781 1.07174 23 3PY 0.03698 -1.00974 0.00989 0.62428 -0.85873 24 3PZ 0.03915 -1.37537 -0.03904 0.43992 -0.91874 25 4XX 0.14048 0.20851 -0.13558 0.32757 -0.16302 26 4YY 0.15659 -0.06669 0.10495 0.06434 0.03708 27 4ZZ -0.28914 -0.20417 0.00958 -0.34033 0.12968 28 4XY 0.02783 0.01956 -0.03260 -0.34220 0.02171 29 4XZ -0.10434 0.01993 0.02586 -0.00218 0.17967 30 4YZ 0.08133 0.06018 -0.05696 -0.30662 0.22893 31 3 C 1S 0.00566 -0.02998 -0.00757 0.00582 -0.01777 32 2S 0.15937 -0.63302 -0.02542 0.15018 -0.21058 33 2PX -0.02943 0.06864 -0.00079 -0.06031 0.14270 34 2PY 0.01458 -0.11305 0.00629 -0.00782 0.01617 35 2PZ 0.04418 -0.04536 -0.00845 0.01432 -0.14961 36 3S -0.44207 2.75313 0.11658 -1.10799 1.61044 37 3PX 0.19154 0.53781 -0.00344 0.18780 -0.05115 38 3PY 0.15115 1.82882 0.18216 -0.50931 0.87244 39 3PZ 0.23877 0.43068 -0.01507 0.01478 0.25095 40 4XX 0.18986 0.06278 -0.12204 0.13250 -0.09731 41 4YY -0.33443 -0.21283 -0.07717 -0.03793 0.09349 42 4ZZ 0.11936 0.24620 0.19518 -0.14485 0.08947 43 4XY 0.27538 0.29489 0.03621 0.05677 -0.13897 44 4XZ 0.10711 0.20840 0.09805 -0.04924 0.20276 45 4YZ 0.11948 0.14959 -0.08324 0.22434 0.12023 46 4 C 1S 0.00897 0.04520 -0.00305 -0.00479 -0.00358 47 2S 0.01603 0.23804 -0.13687 -0.32464 -0.38953 48 2PX 0.04405 -0.02992 0.02818 0.03935 0.02858 49 2PY 0.02303 -0.00242 0.01278 -0.05411 -0.02504 50 2PZ 0.00936 0.12393 0.05873 0.04400 0.13823 51 3S -0.07534 -2.46516 0.15387 0.95145 0.09675 52 3PX -0.00241 -0.42831 -0.12884 -0.40307 -0.46810 53 3PY -0.03102 -0.59325 -0.02639 0.00693 0.10942 54 3PZ 0.13546 0.41338 -0.03941 -0.34834 0.10756 55 4XX -0.18263 -0.12513 -0.03216 0.22142 0.14651 56 4YY 0.02492 -0.09677 -0.04713 -0.13082 -0.09750 57 4ZZ 0.18452 0.22763 0.11101 -0.00527 0.02687 58 4XY -0.12657 0.41845 0.00478 -0.10469 0.03587 59 4XZ 0.45704 0.18595 0.21518 -0.01856 0.21816 60 4YZ -0.10120 0.11214 -0.04538 0.03126 0.12408 61 5 C 1S 0.00909 -0.04517 -0.00305 0.00479 0.00356 62 2S 0.01653 -0.23801 -0.13720 0.32455 0.39001 63 2PX 0.04399 0.03001 0.02823 -0.03931 -0.02855 64 2PY -0.02301 -0.00253 -0.01270 -0.05416 -0.02525 65 2PZ 0.00974 -0.12384 0.05882 -0.04392 -0.13826 66 3S -0.08167 2.46483 0.15443 -0.95135 -0.09685 67 3PX -0.00379 0.42817 -0.12953 0.40282 0.46788 68 3PY 0.03245 -0.59326 0.02650 0.00702 0.10941 69 3PZ 0.13661 -0.41288 -0.03974 0.34834 -0.10774 70 4XX -0.18291 0.12484 -0.03194 -0.22149 -0.14645 71 4YY 0.02466 0.09680 -0.04730 0.13074 0.09700 72 4ZZ 0.18510 -0.22728 0.11106 0.00546 -0.02659 73 4XY 0.12560 0.41859 -0.00471 -0.10471 0.03548 74 4XZ 0.45752 -0.18478 0.21521 0.01894 -0.21793 75 4YZ 0.10091 0.11239 0.04543 0.03132 0.12429 76 6 C 1S 0.00557 0.02998 -0.00758 -0.00583 0.01779 77 2S 0.15762 0.63333 -0.02541 -0.15015 0.21083 78 2PX -0.02922 -0.06875 -0.00086 0.06028 -0.14284 79 2PY -0.01427 -0.11310 -0.00625 -0.00784 0.01612 80 2PZ 0.04405 0.04551 -0.00839 -0.01431 0.14968 81 3S -0.43435 -2.75383 0.11584 1.10794 -1.61157 82 3PX 0.19289 -0.53702 -0.00309 -0.18785 0.05089 83 3PY -0.15600 1.82822 -0.18198 -0.50954 0.87311 84 3PZ 0.24002 -0.43039 -0.01486 -0.01468 -0.25119 85 4XX 0.18991 -0.06234 -0.12179 -0.13277 0.09625 86 4YY -0.33487 0.21189 -0.07731 0.03787 -0.09348 87 4ZZ 0.12002 -0.24575 0.19502 0.14517 -0.08846 88 4XY -0.27616 0.29409 -0.03635 0.05673 -0.13902 89 4XZ 0.10765 -0.20810 0.09804 0.04947 -0.20219 90 4YZ -0.11987 0.14927 0.08296 0.22454 0.12108 91 7 H 1S -0.03583 0.08575 0.01526 -0.16555 0.11657 92 2S 0.05383 0.44710 -0.03290 -0.25782 0.33555 93 8 H 1S -0.03559 -0.08576 0.01501 0.16559 -0.11658 94 2S 0.05501 -0.44698 -0.03314 0.25779 -0.33542 95 9 H 1S 0.24458 0.21707 0.06776 -0.00607 -0.01333 96 2S 0.09966 0.41317 0.06056 -0.08703 0.18092 97 10 H 1S 0.26110 0.06734 0.06015 -0.20437 -0.07164 98 2S -0.12449 -0.01797 -0.17055 -0.13582 -0.21274 99 11 H 1S 0.26122 -0.06680 0.05991 0.20445 0.07141 100 2S -0.12462 0.01766 -0.17077 0.13560 0.21283 101 12 H 1S 0.24503 -0.21637 0.06785 0.00621 0.01343 102 2S 0.10077 -0.41292 0.06053 0.08712 -0.18122 103 13 H 1S -0.26764 -0.19128 -0.11800 0.03167 0.08327 104 2S 0.02709 -0.06581 0.08288 -0.08525 -0.11620 105 14 H 1S -0.26811 0.19065 -0.11799 -0.03186 -0.08333 106 2S 0.02686 0.06592 0.08272 0.08540 0.11646 107 15 C 1S -0.00916 -0.00585 0.01446 -0.00437 -0.03590 108 2S -0.06282 -0.06666 0.41289 -0.33253 -0.81788 109 2PX 0.03253 -0.02036 -0.01626 0.05086 0.11574 110 2PY -0.01061 0.02194 -0.15945 -0.00258 -0.05834 111 2PZ -0.00223 0.04094 0.03551 -0.10883 -0.22815 112 3S 0.24709 0.57974 -0.42835 0.88540 3.33602 113 3PX -0.02469 0.12354 0.08129 -0.32876 -0.96788 114 3PY 0.10572 -0.24276 0.23471 -0.65589 -1.54090 115 3PZ 0.16602 0.03313 -0.40247 0.37837 1.83960 116 4XX -0.08648 0.02553 0.32983 0.17219 0.14942 117 4YY -0.02597 -0.01458 -0.20868 -0.01950 0.02525 118 4ZZ 0.10207 0.01329 -0.14979 -0.10858 -0.07792 119 4XY 0.03457 -0.03333 -0.04773 -0.01960 0.00098 120 4XZ 0.00376 0.14638 0.16204 -0.20570 -0.20430 121 4YZ 0.08997 -0.07192 -0.14660 -0.02121 0.06557 122 16 C 1S -0.00919 0.00584 0.01445 0.00437 0.03588 123 2S -0.06323 0.06666 0.41236 0.33298 0.81766 124 2PX 0.03254 0.02044 -0.01621 -0.05088 -0.11574 125 2PY 0.01056 0.02202 0.15947 -0.00240 -0.05841 126 2PZ -0.00220 -0.04093 0.03534 0.10887 0.22818 127 3S 0.24955 -0.57930 -0.42655 -0.88576 -3.33559 128 3PX -0.02466 -0.12362 0.08071 0.32879 0.96759 129 3PY -0.10464 -0.24316 -0.23365 -0.65619 -1.54108 130 3PZ 0.16669 -0.03279 -0.40176 -0.37860 -1.83893 131 4XX -0.08636 -0.02571 0.33006 -0.17184 -0.14977 132 4YY -0.02605 0.01444 -0.20863 0.01924 -0.02513 133 4ZZ 0.10209 -0.01301 -0.15000 0.10843 0.07814 134 4XY -0.03443 -0.03345 0.04773 -0.01950 0.00103 135 4XZ 0.00401 -0.14638 0.16180 0.20585 0.20405 136 4YZ -0.08970 -0.07214 0.14655 -0.02103 0.06547 137 17 C 1S 0.00309 0.00000 -0.01733 -0.00001 0.00000 138 2S 0.02667 0.00001 -0.22517 -0.00007 0.00024 139 2PX -0.01467 -0.00001 0.00261 0.00002 0.00007 140 2PY -0.00003 0.02985 0.00000 -0.02848 0.00318 141 2PZ 0.00716 0.00000 -0.00543 -0.00001 -0.00004 142 3S -0.14893 -0.00008 0.59226 0.00026 -0.00027 143 3PX -0.09987 -0.00012 0.38668 0.00014 -0.00031 144 3PY 0.00000 -0.00444 -0.00007 0.05826 0.00047 145 3PZ -0.03641 -0.00011 -0.23899 -0.00013 0.00001 146 4XX -0.05885 -0.00010 0.22140 0.00012 -0.00020 147 4YY -0.02504 -0.00003 0.17267 0.00007 -0.00009 148 4ZZ 0.08658 0.00013 -0.39400 -0.00020 0.00025 149 4XY 0.00020 -0.12287 -0.00002 -0.11997 0.17981 150 4XZ 0.07869 0.00006 -0.33314 -0.00015 0.00009 151 4YZ 0.00021 -0.11200 0.00002 -0.20543 0.11474 152 18 H 1S 0.00904 0.01755 -0.00116 -0.06395 -0.22715 153 2S 0.01773 0.05219 -0.15337 -0.23159 -0.60841 154 19 H 1S -0.04285 -0.00004 0.21645 0.00013 -0.00011 155 2S 0.10818 0.00013 -0.07880 -0.00004 0.00010 156 20 H 1S 0.00906 -0.01754 -0.00128 0.06392 0.22711 157 2S 0.01765 -0.05217 -0.15370 0.23149 0.60860 158 21 O 1S 0.00067 -0.00383 0.01178 0.01387 0.02467 159 2S 0.02153 0.11108 -0.11436 -0.16139 0.08540 160 2PX -0.01407 0.03730 -0.00225 -0.11127 -0.07197 161 2PY -0.00739 -0.03277 0.05175 0.05843 0.06709 162 2PZ -0.00957 -0.02412 -0.05037 0.03607 0.09263 163 3S -0.11227 -0.14793 0.07798 -0.08806 -1.26632 164 3PX -0.04702 -0.03945 0.20889 0.15685 -0.32668 165 3PY -0.01706 0.08049 0.02023 0.01631 0.15824 166 3PZ 0.04900 0.03901 0.01852 0.01349 -0.02171 167 4XX -0.15623 -0.05828 0.44467 0.03026 0.07568 168 4YY 0.03049 0.00523 -0.04890 -0.04237 0.07280 169 4ZZ 0.13801 0.06485 -0.35875 0.02526 -0.06354 170 4XY -0.02970 -0.06685 0.10002 -0.11031 0.03974 171 4XZ -0.03570 0.02336 0.13995 -0.11867 -0.32509 172 4YZ 0.01279 -0.07510 0.01361 -0.13112 0.08697 173 22 O 1S 0.00067 0.00383 0.01181 -0.01386 -0.02466 174 2S 0.02178 -0.11106 -0.11449 0.16130 -0.08514 175 2PX -0.01402 -0.03736 -0.00238 0.11125 0.07194 176 2PY 0.00744 -0.03276 -0.05183 0.05837 0.06712 177 2PZ -0.00961 0.02408 -0.05030 -0.03613 -0.09261 178 3S -0.11296 0.14764 0.07757 0.08805 1.26573 179 3PX -0.04714 0.03943 0.20898 -0.15663 0.32652 180 3PY 0.01684 0.08052 -0.02031 0.01625 0.15808 181 3PZ 0.04912 -0.03887 0.01853 -0.01343 0.02183 182 4XX -0.15640 0.05794 0.44476 -0.02979 -0.07611 183 4YY 0.03051 -0.00519 -0.04891 0.04228 -0.07281 184 4ZZ 0.13822 -0.06450 -0.35879 -0.02560 0.06404 185 4XY 0.02993 -0.06675 -0.09992 -0.11039 0.04004 186 4XZ -0.03576 -0.02341 0.13984 0.11887 0.32502 187 4YZ -0.01253 -0.07510 -0.01357 -0.13114 0.08712 188 23 H 1S -0.00459 0.00001 -0.01894 -0.00003 0.00004 189 2S -0.02731 -0.00006 0.07709 0.00002 -0.00013 156 157 158 159 160 V V V V V Eigenvalues -- 2.31851 2.37118 2.40149 2.43436 2.44804 1 1 C 1S 0.01654 0.00559 0.00279 -0.03285 0.01143 2 2S 0.20302 0.04860 0.02201 -0.20627 0.07340 3 2PX -0.04256 0.07413 -0.03293 0.12596 -0.00418 4 2PY -0.14736 -0.04612 0.07468 -0.16084 0.02592 5 2PZ -0.05295 -0.04201 0.00971 -0.08320 0.00894 6 3S -0.48357 -1.15372 -0.53234 -0.60589 -0.42807 7 3PX 0.10787 0.29309 0.32116 0.39638 0.15380 8 3PY 0.08515 0.70974 0.16998 -0.16539 -0.10112 9 3PZ -0.24406 -0.28101 -0.35987 -0.42476 -0.10787 10 4XX 0.43997 -0.02139 -0.22369 -0.14439 -0.07953 11 4YY -0.22138 -0.03279 -0.03921 0.25317 0.08729 12 4ZZ -0.16268 -0.02004 0.27732 -0.13148 -0.01168 13 4XY -0.06895 -0.17710 0.44815 -0.15886 -0.02525 14 4XZ 0.12263 -0.08319 -0.11305 -0.29276 0.14700 15 4YZ -0.15328 0.04226 0.19959 -0.12966 0.06974 16 2 C 1S 0.01661 -0.00561 -0.00280 0.03281 0.01142 17 2S 0.20442 -0.04862 -0.02209 0.20621 0.07322 18 2PX -0.04281 -0.07415 0.03298 -0.12603 -0.00408 19 2PY 0.14728 -0.04610 0.07467 -0.16076 -0.02583 20 2PZ -0.05269 0.04202 -0.00972 0.08326 0.00888 21 3S -0.49016 1.15407 0.53263 0.60727 -0.42849 22 3PX 0.11051 -0.29319 -0.32120 -0.39692 0.15402 23 3PY -0.08748 0.70980 0.17002 -0.16566 0.10119 24 3PZ -0.24649 0.28104 0.35991 0.42514 -0.10810 25 4XX 0.43976 0.02136 0.22360 0.14455 -0.07958 26 4YY -0.22119 0.03276 0.03923 -0.25347 0.08738 27 4ZZ -0.16266 0.02007 -0.27728 0.13160 -0.01172 28 4XY 0.06902 -0.17711 0.44804 -0.15891 0.02542 29 4XZ 0.12312 0.08309 0.11289 0.29217 0.14685 30 4YZ 0.15390 0.04228 0.19954 -0.12947 -0.06968 31 3 C 1S -0.01286 0.00981 -0.01348 0.05970 -0.02180 32 2S -0.11721 0.49794 0.39281 1.20439 -0.07070 33 2PX 0.04380 -0.06013 -0.08590 0.02538 -0.00566 34 2PY -0.03137 0.14152 0.11419 0.20239 0.02958 35 2PZ -0.01834 0.05721 0.20373 -0.13361 0.04836 36 3S 0.57293 -0.59624 -0.54926 -3.64857 0.74234 37 3PX 0.12494 0.09667 0.11149 0.00970 0.10962 38 3PY 0.33455 -0.76916 -0.42730 -1.91434 0.19195 39 3PZ 0.10604 0.00653 0.15163 -0.47519 0.09062 40 4XX 0.39076 -0.17617 0.12068 -0.05138 -0.24890 41 4YY -0.00075 0.20303 -0.13980 -0.05727 0.20935 42 4ZZ -0.38180 -0.08512 -0.12881 -0.08253 0.04087 43 4XY 0.03369 -0.06831 0.11106 0.02375 0.08475 44 4XZ -0.19097 -0.00721 -0.08932 0.23909 -0.05618 45 4YZ 0.31927 0.21498 0.07693 -0.14063 0.09792 46 4 C 1S 0.00910 0.03634 0.01027 -0.08728 0.01616 47 2S -0.14301 0.30696 0.04590 -0.54278 0.09189 48 2PX -0.00440 -0.07041 0.01121 -0.00267 -0.01810 49 2PY -0.05604 -0.08803 -0.06837 0.06168 0.01318 50 2PZ 0.02286 -0.08779 -0.01357 -0.13761 0.05310 51 3S -0.08318 -0.74612 -0.00631 4.01456 -0.49899 52 3PX 0.06682 0.12546 -0.20008 0.77258 -0.05951 53 3PY 0.01942 -0.46716 0.08421 0.99674 0.07589 54 3PZ 0.13299 0.51249 0.12155 -1.13583 0.18354 55 4XX 0.00227 0.41688 0.31110 -0.37312 0.08900 56 4YY 0.18366 -0.17458 -0.12117 0.21770 0.05158 57 4ZZ -0.13462 -0.23396 -0.15816 0.14917 -0.13689 58 4XY -0.13960 0.32186 0.11035 0.11723 0.03302 59 4XZ -0.02809 -0.05840 0.08436 0.01615 0.14414 60 4YZ 0.06209 0.28830 -0.41412 -0.14904 -0.03336 61 5 C 1S 0.00908 -0.03635 -0.01028 0.08724 0.01610 62 2S -0.14205 -0.30699 -0.04596 0.54247 0.09146 63 2PX -0.00448 0.07043 -0.01120 0.00277 -0.01810 64 2PY 0.05591 -0.08801 -0.06837 0.06179 -0.01320 65 2PZ 0.02243 0.08777 0.01357 0.13749 0.05304 66 3S -0.08237 0.74652 0.00664 -4.01325 -0.49638 67 3PX 0.06844 -0.12542 0.20003 -0.77259 -0.05915 68 3PY -0.01946 -0.46721 0.08422 0.99707 -0.07649 69 3PZ 0.13238 -0.51263 -0.12182 1.13463 0.18278 70 4XX 0.00162 -0.41693 -0.31117 0.37284 0.08878 71 4YY 0.18407 0.17459 0.12095 -0.21789 0.05169 72 4ZZ -0.13464 0.23399 0.15845 -0.14869 -0.13676 73 4XY 0.13984 0.32191 0.11029 0.11713 -0.03308 74 4XZ -0.02883 0.05822 -0.08450 -0.01673 0.14419 75 4YZ -0.06184 0.28831 -0.41411 -0.14925 0.03339 76 6 C 1S -0.01279 -0.00979 0.01350 -0.05959 -0.02177 77 2S -0.11652 -0.49776 -0.39268 -1.20409 -0.06998 78 2PX 0.04348 0.06015 0.08593 -0.02537 -0.00566 79 2PY 0.03139 0.14151 0.11415 0.20257 -0.02968 80 2PZ -0.01806 -0.05725 -0.20381 0.13346 0.04826 81 3S 0.56807 0.59534 0.54853 3.64544 0.74009 82 3PX 0.12487 -0.09669 -0.11148 -0.01004 0.10957 83 3PY -0.33180 -0.76877 -0.42720 -1.91354 -0.19078 84 3PZ 0.10509 -0.00651 -0.15166 0.47525 0.09038 85 4XX 0.39091 0.17617 -0.12070 0.05206 -0.24895 86 4YY -0.00097 -0.20298 0.13959 0.05662 0.20931 87 4ZZ -0.38192 0.08505 0.12904 0.08257 0.04086 88 4XY -0.03404 -0.06831 0.11112 0.02409 -0.08468 89 4XZ -0.19151 0.00726 0.08944 -0.23883 -0.05600 90 4YZ -0.31880 0.21509 0.07715 -0.14025 -0.09789 91 7 H 1S 0.02371 -0.00506 -0.18314 -0.13595 0.10926 92 2S -0.04862 -0.19339 -0.09154 -0.02036 -0.03242 93 8 H 1S 0.02348 0.00498 0.18304 0.13559 0.10921 94 2S -0.04947 0.19345 0.09155 0.02048 -0.03243 95 9 H 1S -0.02984 -0.21468 0.02765 -0.01673 -0.15368 96 2S 0.11546 -0.17113 -0.11848 -0.36965 0.05371 97 10 H 1S 0.09794 -0.23933 -0.21538 -0.05940 -0.02891 98 2S -0.04184 0.08093 0.02143 0.20942 0.13099 99 11 H 1S 0.09825 0.23933 0.21532 0.05924 -0.02899 100 2S -0.04119 -0.08092 -0.02143 -0.20926 0.13109 101 12 H 1S -0.02989 0.21470 -0.02745 0.01731 -0.15369 102 2S 0.11490 0.17106 0.11844 0.36948 0.05348 103 13 H 1S -0.00828 -0.12734 0.10389 0.23193 -0.01544 104 2S -0.08666 0.28069 -0.05992 0.08836 0.02032 105 14 H 1S -0.00850 0.12736 -0.10384 -0.23165 -0.01529 106 2S -0.08631 -0.28068 0.05998 -0.08823 0.02035 107 15 C 1S 0.00616 0.02959 0.01474 0.03477 0.00267 108 2S 0.10937 0.67420 0.06292 0.35771 -0.06109 109 2PX 0.00166 -0.02426 0.06266 -0.00327 0.01817 110 2PY -0.04706 0.04966 0.03673 0.07579 -0.00736 111 2PZ -0.00458 0.14796 -0.03054 0.01446 -0.01499 112 3S -0.18147 -2.73204 -0.64431 -1.87077 -0.02005 113 3PX 0.07447 0.45863 -0.12455 -0.26806 0.16578 114 3PY 0.06370 1.25566 0.13898 0.59292 0.04483 115 3PZ -0.14621 -1.20162 -0.05267 -0.40911 0.02870 116 4XX 0.09645 -0.22706 -0.02331 0.08723 -0.28114 117 4YY -0.05327 -0.02310 -0.04607 -0.07944 0.03271 118 4ZZ -0.04823 0.14144 0.06407 -0.03155 0.27043 119 4XY -0.01200 -0.07946 -0.09017 -0.17189 0.04727 120 4XZ 0.06979 0.02417 -0.06026 -0.10260 -0.02003 121 4YZ -0.05555 -0.06443 -0.06184 -0.15497 -0.00578 122 16 C 1S 0.00625 -0.02959 -0.01475 -0.03479 0.00268 123 2S 0.11172 -0.67438 -0.06291 -0.35758 -0.06102 124 2PX 0.00131 0.02428 -0.06266 0.00337 0.01816 125 2PY 0.04690 0.04962 0.03674 0.07581 0.00735 126 2PZ -0.00392 -0.14799 0.03055 -0.01442 -0.01503 127 3S -0.19091 2.73230 0.64445 1.87093 -0.02042 128 3PX 0.07724 -0.45854 0.12455 0.26821 0.16540 129 3PY -0.06828 1.25588 0.13896 0.59293 -0.04474 130 3PZ -0.15143 1.20151 0.05266 0.40905 0.02884 131 4XX 0.09595 0.22706 0.02335 -0.08751 -0.28110 132 4YY -0.05330 0.02312 0.04602 0.07932 0.03272 133 4ZZ -0.04800 -0.14145 -0.06408 0.03182 0.27039 134 4XY 0.01202 -0.07951 -0.09017 -0.17194 -0.04727 135 4XZ 0.07035 -0.02409 0.06027 0.10260 -0.02012 136 4YZ 0.05572 -0.06452 -0.06186 -0.15494 0.00584 137 17 C 1S -0.00227 0.00000 0.00000 0.00000 0.00399 138 2S -0.17391 0.00002 0.00006 0.00019 -0.01071 139 2PX -0.05150 0.00000 0.00003 0.00007 -0.02966 140 2PY 0.00000 -0.00364 -0.01965 0.01621 0.00000 141 2PZ 0.02224 0.00001 -0.00001 -0.00005 -0.00177 142 3S 0.19883 -0.00011 0.00001 -0.00008 -0.14546 143 3PX 0.24644 -0.00007 -0.00006 -0.00021 -0.04857 144 3PY 0.00000 -0.03430 0.01714 0.10852 -0.00001 145 3PZ 0.02413 0.00000 -0.00004 0.00003 0.23824 146 4XX 0.14746 0.00002 0.00004 0.00057 0.64725 147 4YY 0.08159 -0.00001 0.00001 0.00000 0.01946 148 4ZZ -0.19874 -0.00002 -0.00007 -0.00063 -0.64866 149 4XY 0.00024 0.06841 0.09064 0.15314 -0.00002 150 4XZ -0.06358 0.00002 -0.00002 0.00001 0.10464 151 4YZ 0.00012 0.12398 0.08206 0.03679 -0.00005 152 18 H 1S -0.01207 0.15678 -0.01272 -0.00701 -0.11113 153 2S -0.03688 0.40350 -0.02554 0.00621 0.03435 154 19 H 1S 0.07228 0.00001 0.00004 0.00035 0.33433 155 2S -0.08975 0.00003 0.00000 -0.00017 -0.28934 156 20 H 1S -0.01138 -0.15671 0.01274 0.00692 -0.11119 157 2S -0.03510 -0.40356 0.02550 -0.00624 0.03417 158 21 O 1S -0.00064 -0.01629 -0.00069 0.01016 -0.01356 159 2S -0.09031 -0.07075 -0.09535 -0.11038 -0.05315 160 2PX 0.00595 0.05279 -0.02072 -0.05445 0.04968 161 2PY 0.02235 -0.02581 0.02709 0.03275 0.00403 162 2PZ -0.01226 -0.02569 0.02204 -0.01989 0.03778 163 3S 0.17725 0.84483 0.19616 0.22156 0.33832 164 3PX 0.06531 0.13213 0.06449 0.21255 -0.13827 165 3PY -0.04546 -0.16194 -0.07940 -0.05656 -0.15497 166 3PZ -0.04352 -0.05416 -0.06395 0.05554 -0.23276 167 4XX 0.15000 -0.03323 0.03737 0.22019 -0.18504 168 4YY 0.01126 -0.01461 0.00467 -0.03532 0.04233 169 4ZZ -0.17855 -0.02749 -0.06708 -0.15259 0.07362 170 4XY 0.08722 0.09227 0.03304 0.02692 0.24487 171 4XZ 0.02503 0.17219 -0.04469 0.16070 -0.10054 172 4YZ 0.04793 0.10954 0.07853 0.03291 0.35551 173 22 O 1S -0.00070 0.01628 0.00069 -0.01017 -0.01355 174 2S -0.09053 0.07075 0.09540 0.11044 -0.05319 175 2PX 0.00616 -0.05278 0.02072 0.05450 0.04964 176 2PY -0.02217 -0.02580 0.02710 0.03278 -0.00404 177 2PZ -0.01253 0.02571 -0.02204 0.01995 0.03778 178 3S 0.18075 -0.84473 -0.19628 -0.22141 0.33821 179 3PX 0.06617 -0.13220 -0.06449 -0.21267 -0.13817 180 3PY 0.04593 -0.16186 -0.07944 -0.05655 0.15490 181 3PZ -0.04342 0.05416 0.06398 -0.05584 -0.23275 182 4XX 0.14975 0.03317 -0.03733 -0.22028 -0.18496 183 4YY 0.01108 0.01465 -0.00468 0.03528 0.04221 184 4ZZ -0.17834 0.02748 0.06706 0.15266 0.07371 185 4XY -0.08713 0.09223 0.03303 0.02653 -0.24489 186 4XZ 0.02602 -0.17226 0.04471 -0.16078 -0.10050 187 4YZ -0.04777 0.10950 0.07851 0.03234 -0.35548 188 23 H 1S -0.02679 -0.00002 -0.00003 -0.00033 -0.34883 189 2S 0.11113 -0.00001 -0.00003 0.00004 0.17210 161 162 163 164 165 V V V V V Eigenvalues -- 2.45142 2.48406 2.52227 2.54540 2.59887 1 1 C 1S 0.02268 0.00316 0.00731 0.00400 0.00821 2 2S 0.09643 -0.06931 0.30695 0.10915 0.07337 3 2PX 0.01355 0.02447 -0.06986 -0.07497 0.03984 4 2PY 0.00949 -0.00229 0.00282 0.03052 -0.07359 5 2PZ -0.00582 -0.00905 0.05347 0.03737 -0.03020 6 3S -0.80334 -0.16786 -0.41272 0.71763 -0.26777 7 3PX 0.29823 0.11887 0.28559 -0.31705 0.12910 8 3PY -0.16720 -0.05145 0.02267 0.10387 0.01903 9 3PZ -0.26026 -0.17668 -0.13660 0.37543 -0.06731 10 4XX -0.06713 0.00694 -0.09903 0.04650 -0.02794 11 4YY 0.12706 -0.01310 0.00149 -0.04105 -0.06575 12 4ZZ -0.05657 0.02217 0.01861 -0.00882 0.08424 13 4XY -0.02837 0.08751 -0.08465 0.05401 0.08146 14 4XZ 0.32062 0.02691 0.11459 0.08599 0.00747 15 4YZ 0.07942 0.10164 -0.01057 -0.01105 -0.03900 16 2 C 1S 0.02276 -0.00316 -0.00731 -0.00400 0.00819 17 2S 0.09682 0.06931 -0.30699 -0.10923 0.07333 18 2PX 0.01334 -0.02445 0.06986 0.07499 0.03983 19 2PY -0.00982 -0.00228 0.00278 0.03051 0.07361 20 2PZ -0.00568 0.00904 -0.05345 -0.03739 -0.03020 21 3S -0.80214 0.16781 0.41286 -0.71751 -0.26723 22 3PX 0.29737 -0.11885 -0.28565 0.31704 0.12898 23 3PY 0.16689 -0.05140 0.02271 0.10378 -0.01892 24 3PZ -0.25927 0.17668 0.13665 -0.37538 -0.06718 25 4XX -0.06677 -0.00698 0.09900 -0.04648 -0.02801 26 4YY 0.12647 0.01313 -0.00148 0.04105 -0.06565 27 4ZZ -0.05629 -0.02216 -0.01858 0.00884 0.08420 28 4XY 0.02830 0.08748 -0.08466 0.05401 -0.08148 29 4XZ 0.32134 -0.02692 -0.11461 -0.08602 0.00734 30 4YZ -0.07970 0.10164 -0.01059 -0.01103 0.03904 31 3 C 1S -0.05683 0.01408 -0.02278 -0.01262 -0.00749 32 2S -0.15089 0.27708 -0.29550 -0.67705 -0.02003 33 2PX 0.01064 -0.03307 -0.00375 -0.00826 0.03726 34 2PY 0.07992 0.03917 -0.06403 -0.15938 0.00587 35 2PZ 0.07234 0.04802 0.08615 -0.03352 -0.02229 36 3S 1.68702 -0.51926 0.92466 1.33314 0.15532 37 3PX 0.09854 0.08487 -0.32158 0.36644 0.06638 38 3PY 0.42694 -0.12737 0.48702 0.98519 0.15572 39 3PZ 0.16959 0.24184 0.24929 -0.14850 -0.07554 40 4XX -0.37724 -0.05335 -0.01657 0.11727 0.03213 41 4YY 0.36740 0.02821 0.03795 -0.00356 -0.18671 42 4ZZ -0.02279 -0.01895 -0.00730 0.07049 0.15726 43 4XY 0.17820 -0.01726 0.06986 -0.04212 -0.02861 44 4XZ -0.17521 -0.02675 -0.10176 -0.03913 -0.09876 45 4YZ 0.21402 0.08791 0.12822 -0.10902 -0.05441 46 4 C 1S 0.02645 0.01998 0.05253 -0.00476 0.00354 47 2S 0.16740 0.23776 0.42367 -0.09460 -0.24066 48 2PX -0.05147 -0.01961 -0.03157 0.04952 0.03305 49 2PY 0.04581 -0.03118 -0.05661 0.04507 -0.03157 50 2PZ 0.07027 -0.02881 -0.01278 0.09530 0.10858 51 3S -0.78582 -0.74727 -2.12516 -0.32668 0.06817 52 3PX -0.02779 0.09981 0.48455 -0.90798 -0.19662 53 3PY 0.07168 -0.27901 -0.64327 -0.11233 0.08512 54 3PZ 0.54477 0.24632 0.90280 -0.32732 -0.21690 55 4XX 0.16250 0.09308 0.01380 0.04834 0.08426 56 4YY 0.09064 -0.09085 -0.18748 0.10934 0.01263 57 4ZZ -0.25692 -0.03806 0.15177 -0.14354 -0.00201 58 4XY -0.03613 0.02005 -0.32908 0.16373 0.06084 59 4XZ 0.31758 0.09043 0.41032 -0.42639 -0.02395 60 4YZ -0.10929 0.03785 0.06761 0.10374 -0.03729 61 5 C 1S 0.02663 -0.01998 -0.05253 0.00476 0.00355 62 2S 0.16840 -0.23777 -0.42368 0.09461 -0.24055 63 2PX -0.05146 0.01962 0.03156 -0.04952 0.03301 64 2PY -0.04568 -0.03119 -0.05661 0.04506 0.03159 65 2PZ 0.07057 0.02881 0.01278 -0.09534 0.10856 66 3S -0.79390 0.74731 2.12525 0.32681 0.06791 67 3PX -0.02939 -0.09985 -0.48449 0.90801 -0.19635 68 3PY -0.06954 -0.27903 -0.64338 -0.11228 -0.08512 69 3PZ 0.54700 -0.24632 -0.90272 0.32733 -0.21675 70 4XX 0.16306 -0.09307 -0.01378 -0.04841 0.08424 71 4YY 0.09022 0.09083 0.18752 -0.10935 0.01266 72 4ZZ -0.25703 0.03806 -0.15184 0.14361 -0.00204 73 4XY 0.03649 0.02003 -0.32912 0.16378 -0.06086 74 4XZ 0.31768 -0.09046 -0.41025 0.42630 -0.02388 75 4YZ 0.10883 0.03784 0.06755 0.10376 0.03727 76 6 C 1S -0.05694 -0.01408 0.02278 0.01263 -0.00750 77 2S -0.15357 -0.27710 0.29548 0.67708 -0.01995 78 2PX 0.01060 0.03311 0.00373 0.00823 0.03730 79 2PY -0.07943 0.03916 -0.06403 -0.15937 -0.00593 80 2PZ 0.07256 -0.04804 -0.08611 0.03353 -0.02230 81 3S 1.69460 0.51921 -0.92478 -1.33333 0.15558 82 3PX 0.09828 -0.08485 0.32157 -0.36636 0.06639 83 3PY -0.43105 -0.12743 0.48703 0.98526 -0.15570 84 3PZ 0.17062 -0.24183 -0.24940 0.14825 -0.07555 85 4XX -0.37714 0.05332 0.01654 -0.11719 0.03208 86 4YY 0.36747 -0.02820 -0.03792 0.00347 -0.18665 87 4ZZ -0.02247 0.01898 0.00732 -0.07049 0.15720 88 4XY -0.17803 -0.01724 0.06989 -0.04210 0.02850 89 4XZ -0.17554 0.02676 0.10179 0.03916 -0.09881 90 4YZ -0.21435 0.08799 0.12822 -0.10899 0.05448 91 7 H 1S 0.19096 0.00536 0.05257 0.03162 -0.03707 92 2S -0.08737 -0.06933 -0.08891 0.07032 -0.00646 93 8 H 1S 0.19136 -0.00537 -0.05258 -0.03164 -0.03714 94 2S -0.08728 0.06933 0.08893 -0.07030 -0.00640 95 9 H 1S -0.32152 0.03196 -0.05167 0.09862 0.11054 96 2S 0.12298 -0.03061 0.11461 0.25499 0.02792 97 10 H 1S 0.07898 0.01603 0.46458 -0.31640 -0.11708 98 2S -0.05332 0.09430 -0.07190 -0.10234 0.06660 99 11 H 1S 0.07924 -0.01604 -0.46457 0.31639 -0.11702 100 2S -0.05383 -0.09432 0.07188 0.10235 0.06670 101 12 H 1S -0.32144 -0.03193 0.05167 -0.09857 0.11047 102 2S 0.12380 0.03059 -0.11462 -0.25500 0.02789 103 13 H 1S -0.13316 0.02093 0.28869 -0.42919 0.03839 104 2S -0.05997 0.07884 0.13405 -0.20596 0.15166 105 14 H 1S -0.13358 -0.02092 -0.28870 0.42920 0.03843 106 2S -0.06019 -0.07882 -0.13407 0.20594 0.15174 107 15 C 1S 0.00847 -0.01126 0.00397 -0.01698 0.03373 108 2S -0.12528 0.51031 0.11141 -0.54543 0.01604 109 2PX -0.03130 -0.09574 -0.00972 0.06929 0.22946 110 2PY 0.02408 -0.16253 0.01947 0.01110 -0.15523 111 2PZ -0.03403 0.09475 0.07575 -0.10289 -0.09643 112 3S -0.05149 -0.01825 -0.83706 1.62152 -0.72212 113 3PX -0.02279 -0.66300 0.75517 0.05573 0.40319 114 3PY -0.07842 -0.40180 0.74015 -0.67648 0.21181 115 3PZ 0.01253 -0.27171 -0.74717 0.52589 -0.53816 116 4XX 0.10080 0.29375 0.01487 0.30046 -0.09032 117 4YY 0.04530 0.23432 -0.00393 -0.03087 0.09034 118 4ZZ -0.07402 -0.62801 -0.04070 -0.17396 0.03606 119 4XY -0.03091 0.29746 -0.31630 -0.32438 -0.04148 120 4XZ 0.03636 0.02300 0.13612 0.14575 0.39502 121 4YZ 0.02667 0.11490 -0.23714 -0.26341 -0.00607 122 16 C 1S 0.00839 0.01126 -0.00396 0.01697 0.03374 123 2S -0.12628 -0.51020 -0.11137 0.54545 0.01625 124 2PX -0.03132 0.09571 0.00971 -0.06935 0.22946 125 2PY -0.02391 -0.16252 0.01945 0.01109 0.15514 126 2PZ -0.03410 -0.09470 -0.07575 0.10292 -0.09641 127 3S -0.04678 0.01832 0.83698 -1.62143 -0.72298 128 3PX -0.02216 0.66306 -0.75518 -0.05585 0.40325 129 3PY 0.07995 -0.40187 0.74027 -0.67657 -0.21240 130 3PZ 0.01368 0.27174 0.74701 -0.52571 -0.53841 131 4XX 0.10064 -0.29377 -0.01481 -0.30041 -0.09034 132 4YY 0.04547 -0.23432 0.00385 0.03078 0.09024 133 4ZZ -0.07394 0.62803 0.04069 0.17401 0.03612 134 4XY 0.03052 0.29748 -0.31634 -0.32438 0.04157 135 4XZ 0.03661 -0.02306 -0.13606 -0.14578 0.39501 136 4YZ -0.02708 0.11514 -0.23716 -0.26339 0.00594 137 17 C 1S 0.01008 0.00000 0.00000 -0.00001 0.07432 138 2S -0.17425 0.00000 -0.00005 0.00005 -0.43883 139 2PX -0.08401 0.00001 0.00000 0.00004 -0.37915 140 2PY 0.00003 0.08050 -0.00678 -0.02815 0.00002 141 2PZ 0.05888 -0.00002 0.00000 -0.00003 0.41691 142 3S -0.06424 0.00008 0.00013 0.00017 -2.14716 143 3PX 0.10969 0.00004 0.00008 0.00003 -0.79034 144 3PY 0.00012 0.05014 -0.12111 -0.02715 0.00002 145 3PZ 0.03791 -0.00002 -0.00003 -0.00004 0.57001 146 4XX -0.36446 0.00001 -0.00005 -0.00003 0.10329 147 4YY 0.01301 -0.00001 0.00006 0.00004 0.02710 148 4ZZ 0.41188 -0.00001 0.00000 -0.00004 0.04206 149 4XY 0.00019 0.03673 0.16064 0.09174 0.00003 150 4XZ 0.04283 -0.00003 -0.00003 -0.00004 0.56724 151 4YZ 0.00010 -0.00415 0.31411 0.17767 0.00003 152 18 H 1S 0.05276 -0.23433 0.20491 -0.01228 0.01938 153 2S 0.02936 -0.00314 0.36687 -0.13921 -0.19935 154 19 H 1S -0.23061 0.00000 -0.00004 0.00000 0.09796 155 2S 0.09230 -0.00001 0.00002 -0.00001 0.06392 156 20 H 1S 0.05275 0.23422 -0.20485 0.01230 0.01938 157 2S 0.02927 0.00316 -0.36692 0.13921 -0.19922 158 21 O 1S 0.00129 0.00299 -0.02143 0.00520 -0.06143 159 2S -0.08162 0.21693 -0.01893 -0.11440 -0.92386 160 2PX -0.02026 -0.00669 0.06431 -0.05065 0.01497 161 2PY 0.01424 -0.08672 -0.00858 0.02705 0.08663 162 2PZ -0.02184 -0.05662 0.02610 0.01069 -0.02237 163 3S 0.11860 -0.43892 0.63173 -0.06558 3.05684 164 3PX 0.05031 0.10927 -0.04501 0.01808 0.25861 165 3PY -0.05278 0.32720 -0.19753 -0.05726 -1.28064 166 3PZ 0.09358 0.24637 -0.10332 0.03728 -0.01298 167 4XX 0.02358 0.38473 0.11879 0.26107 -0.22184 168 4YY 0.04380 -0.12824 0.07760 0.08044 0.37430 169 4ZZ -0.05983 -0.21926 -0.31319 -0.30772 -0.42552 170 4XY -0.10957 0.02721 0.05747 -0.04566 -0.09069 171 4XZ 0.00705 0.23570 0.06026 -0.03244 -0.31712 172 4YZ -0.20264 -0.24650 0.16024 0.04149 -0.09773 173 22 O 1S 0.00127 -0.00299 0.02144 -0.00518 -0.06143 174 2S -0.08136 -0.21686 0.01896 0.11456 -0.92386 175 2PX -0.02013 0.00670 -0.06430 0.05064 0.01497 176 2PY -0.01418 -0.08670 -0.00860 0.02706 -0.08665 177 2PZ -0.02179 0.05662 -0.02610 -0.01070 -0.02235 178 3S 0.11798 0.43877 -0.63186 0.06506 3.05691 179 3PX 0.04979 -0.10928 0.04503 -0.01809 0.25869 180 3PY 0.05266 0.32712 -0.19755 -0.05747 1.28066 181 3PZ 0.09345 -0.24640 0.10334 -0.03723 -0.01319 182 4XX 0.02305 -0.38471 -0.11875 -0.26102 -0.22186 183 4YY 0.04395 0.12816 -0.07755 -0.08045 0.37432 184 4ZZ -0.05952 0.21933 0.31312 0.30773 -0.42554 185 4XY 0.10966 0.02718 0.05750 -0.04563 0.09069 186 4XZ 0.00665 -0.23569 -0.06026 0.03253 -0.31706 187 4YZ 0.20271 -0.24649 0.16034 0.04156 0.09756 188 23 H 1S 0.21725 -0.00001 0.00003 0.00000 -0.01737 189 2S -0.01172 0.00001 0.00000 -0.00002 0.04504 166 167 168 169 170 V V V V V Eigenvalues -- 2.62736 2.64516 2.67572 2.69296 2.69442 1 1 C 1S 0.03647 -0.09126 0.00244 -0.05538 -0.02266 2 2S -0.07587 -0.29582 0.03131 -0.06255 0.08159 3 2PX 0.27684 -0.11498 -0.01115 -0.02904 -0.16199 4 2PY -0.27540 -0.18507 0.12236 -0.22580 0.03446 5 2PZ -0.20680 0.07069 0.02514 0.04551 0.16264 6 3S -0.95969 4.83476 -0.18539 2.08937 0.94271 7 3PX 0.41304 -1.32200 -0.09785 -0.44883 -0.33493 8 3PY -0.05285 -1.45778 0.45592 -0.74433 0.40770 9 3PZ -0.39061 1.40766 0.32051 0.36701 0.28554 10 4XX -0.07544 -0.19366 -0.09677 -0.37176 0.13189 11 4YY -0.08981 0.44844 -0.24096 0.44420 -0.21068 12 4ZZ 0.16416 -0.23919 0.26497 -0.09749 0.19713 13 4XY 0.31768 0.10282 -0.11048 0.11538 -0.10498 14 4XZ 0.24080 -0.46385 -0.11098 -0.17587 -0.39476 15 4YZ -0.24370 -0.23611 0.32444 0.27919 0.13676 16 2 C 1S 0.03652 0.09124 -0.00244 0.05523 -0.02301 17 2S -0.07572 0.29586 -0.03134 0.06305 0.08125 18 2PX 0.27690 0.11485 0.01123 0.02797 -0.16219 19 2PY 0.27516 -0.18520 0.12245 -0.22608 -0.03303 20 2PZ -0.20685 -0.07057 -0.02521 -0.04441 0.16292 21 3S -0.96193 -4.83422 0.18528 -2.08315 0.95555 22 3PX 0.41358 1.32170 0.09795 0.44655 -0.33775 23 3PY 0.05184 -1.45818 0.45578 -0.74698 -0.40312 24 3PZ -0.39108 -1.40717 -0.32063 -0.36496 0.28786 25 4XX -0.07543 0.19368 0.09677 0.37260 0.12958 26 4YY -0.09005 -0.44851 0.24099 -0.44545 -0.20800 27 4ZZ 0.16438 0.23925 -0.26496 0.09866 0.19656 28 4XY -0.31765 0.10295 -0.11053 0.11603 0.10419 29 4XZ 0.24103 0.46368 0.11103 0.17334 -0.39592 30 4YZ 0.24354 -0.23611 0.32439 0.27836 -0.13845 31 3 C 1S -0.05662 -0.05183 -0.01607 0.00462 -0.00417 32 2S 0.00740 -0.62624 -0.01389 -0.19489 -0.06793 33 2PX 0.18045 0.13243 0.07425 0.14079 -0.18660 34 2PY 0.15213 -0.03962 0.04989 -0.03555 -0.06805 35 2PZ -0.10569 -0.11433 -0.06729 -0.11987 0.26172 36 3S 1.49272 3.28159 0.56557 0.85235 -0.12974 37 3PX 0.29012 0.49624 0.24065 0.09308 -0.61715 38 3PY 0.66677 1.76811 0.22648 0.50933 -0.02149 39 3PZ -0.09908 -0.14127 0.18615 -0.10065 0.86624 40 4XX 0.03653 -0.08733 0.19028 0.30065 -0.21376 41 4YY -0.39042 0.18177 0.02115 0.13688 -0.24568 42 4ZZ 0.29666 -0.00320 -0.14558 -0.34040 0.39875 43 4XY 0.19788 0.21178 0.07128 0.08696 -0.43650 44 4XZ -0.63502 -0.23493 -0.05594 -0.08739 0.03776 45 4YZ -0.18455 -0.10313 0.17758 0.02847 0.52141 46 4 C 1S 0.02346 0.02588 -0.04805 0.00116 0.04182 47 2S 0.03983 -0.03641 -0.01592 0.28977 -0.04262 48 2PX -0.04957 -0.01442 0.02164 -0.00939 -0.06546 49 2PY 0.11851 -0.01555 0.20949 -0.01893 0.08284 50 2PZ 0.11418 0.11240 0.02055 -0.06873 0.18440 51 3S -0.49000 -1.44499 0.83091 -0.89542 -0.80456 52 3PX 0.03169 -0.28919 -0.31652 0.25659 -0.07165 53 3PY -0.04183 -0.42324 0.69470 -0.43109 0.20115 54 3PZ 0.33173 0.32331 0.11486 0.21925 0.46070 55 4XX 0.20411 0.12005 -0.36916 -0.12665 0.22736 56 4YY -0.04517 -0.07508 0.65237 -0.02137 0.13079 57 4ZZ -0.11231 0.03888 -0.40727 0.03227 -0.29298 58 4XY -0.00317 -0.01508 -0.08508 -0.16077 0.07770 59 4XZ -0.00048 -0.04241 0.02760 -0.13471 0.16291 60 4YZ -0.20611 0.04405 0.11824 0.33030 -0.25514 61 5 C 1S 0.02343 -0.02589 0.04807 -0.00090 0.04182 62 2S 0.03973 0.03632 0.01591 -0.29009 -0.04082 63 2PX -0.04955 0.01445 -0.02166 0.00899 -0.06554 64 2PY -0.11856 -0.01551 0.20943 -0.01940 -0.08273 65 2PZ 0.11419 -0.11242 -0.02051 0.06986 0.18395 66 3S -0.48898 1.44531 -0.83126 0.89059 -0.80979 67 3PX 0.03146 0.28922 0.31654 -0.25706 -0.07005 68 3PY 0.04141 -0.42335 0.69463 -0.43238 -0.19850 69 3PZ 0.33153 -0.32346 -0.11475 -0.21648 0.46210 70 4XX 0.20398 -0.12012 0.36926 0.12799 0.22642 71 4YY -0.04488 0.07510 -0.65230 0.02230 0.13085 72 4ZZ -0.11250 -0.03884 0.40715 -0.03413 -0.29286 73 4XY 0.00307 -0.01508 -0.08517 -0.16127 -0.07666 74 4XZ -0.00039 0.04237 -0.02753 0.13575 0.16218 75 4YZ 0.20616 0.04396 0.11856 0.33181 0.25293 76 6 C 1S -0.05661 0.05185 0.01605 -0.00463 -0.00414 77 2S 0.00759 0.62627 0.01387 0.19444 -0.06909 78 2PX 0.18037 -0.13250 -0.07424 -0.14199 -0.18570 79 2PY -0.15220 -0.03953 0.04989 -0.03504 0.06831 80 2PZ -0.10563 0.11438 0.06730 0.12154 0.26095 81 3S 1.49169 -3.28243 -0.56513 -0.85359 -0.12451 82 3PX 0.28996 -0.49618 -0.24060 -0.09698 -0.61650 83 3PY -0.66622 1.76857 0.22622 0.50972 0.01859 84 3PZ -0.09889 0.14106 -0.18599 0.10595 0.86556 85 4XX 0.03654 0.08744 -0.19027 -0.30191 -0.21172 86 4YY -0.39039 -0.18180 -0.02134 -0.13841 -0.24504 87 4ZZ 0.29661 0.00314 0.14571 0.34283 0.39667 88 4XY -0.19797 0.21189 0.07132 0.08980 0.43593 89 4XZ -0.63487 0.23514 0.05573 0.08775 0.03706 90 4YZ 0.18469 -0.10320 0.17753 0.02528 -0.52148 91 7 H 1S -0.09987 -0.20982 0.07980 -0.00875 -0.11816 92 2S -0.07842 0.56187 -0.02388 0.12867 0.10399 93 8 H 1S -0.09980 0.20983 -0.07986 0.00802 -0.11821 94 2S -0.07865 -0.56181 0.02388 -0.12799 0.10476 95 9 H 1S 0.20380 -0.05724 -0.01447 -0.06885 0.12405 96 2S 0.03403 0.33772 0.13657 0.13062 -0.05878 97 10 H 1S -0.02368 0.01132 0.07770 0.16904 -0.03587 98 2S 0.04285 -0.05038 -0.15066 0.06215 -0.04648 99 11 H 1S -0.02374 -0.01134 -0.07771 -0.16928 -0.03476 100 2S 0.04277 0.05042 0.15065 -0.06243 -0.04613 101 12 H 1S 0.20382 0.05724 0.01460 0.06962 0.12361 102 2S 0.03395 -0.33781 -0.13657 -0.13103 -0.05797 103 13 H 1S -0.06356 -0.07366 -0.10669 -0.08940 -0.03550 104 2S -0.05814 -0.03253 -0.01703 0.15794 -0.03190 105 14 H 1S -0.06358 0.07369 0.10667 0.08920 -0.03604 106 2S -0.05822 0.03256 0.01701 -0.15810 -0.03087 107 15 C 1S -0.00062 -0.03921 -0.02974 0.03025 0.00176 108 2S -0.05827 -0.17736 -0.08308 0.10924 0.00227 109 2PX -0.10499 0.08491 0.01833 -0.00625 0.00633 110 2PY 0.02334 -0.24132 -0.18970 0.23517 -0.00031 111 2PZ 0.02043 -0.06662 -0.03227 0.03734 -0.02254 112 3S 0.22400 1.67141 1.23712 -1.21604 -0.07406 113 3PX -0.08595 -0.03255 -0.12140 -0.01699 0.00569 114 3PY 0.04098 -0.89115 -0.76121 0.74821 -0.05479 115 3PZ 0.09786 0.46080 0.27542 -0.09519 0.02007 116 4XX 0.01282 -0.21786 -0.22602 0.23838 -0.01102 117 4YY -0.00211 0.43710 0.37449 -0.48159 0.00816 118 4ZZ 0.05123 -0.17936 -0.11279 0.16594 -0.00947 119 4XY 0.01044 0.10107 0.03283 0.02066 0.03005 120 4XZ -0.14127 0.13140 -0.01459 0.02471 -0.00826 121 4YZ -0.00162 -0.05122 -0.13386 0.15490 -0.02721 122 16 C 1S -0.00064 0.03921 0.02974 -0.03023 0.00195 123 2S -0.05838 0.17742 0.08305 -0.10910 0.00298 124 2PX -0.10505 -0.08484 -0.01834 0.00628 0.00631 125 2PY -0.02327 -0.24124 -0.18969 0.23517 -0.00110 126 2PZ 0.02043 0.06664 0.03231 -0.03749 -0.02231 127 3S 0.22480 -1.67154 -1.23702 1.21543 -0.08176 128 3PX -0.08607 0.03264 0.12139 0.01704 0.00571 129 3PY -0.04059 -0.89135 -0.76128 0.74848 0.05008 130 3PZ 0.09803 -0.46078 -0.27524 0.09504 0.01931 131 4XX 0.01277 0.21781 0.22603 -0.23845 -0.00963 132 4YY -0.00198 -0.43714 -0.37454 0.48168 0.00529 133 4ZZ 0.05118 0.17938 0.11284 -0.16607 -0.00846 134 4XY -0.01045 0.10104 0.03281 0.02051 -0.03019 135 4XZ -0.14132 -0.13133 0.01453 -0.02472 -0.00809 136 4YZ 0.00173 -0.05105 -0.13372 0.15489 0.02628 137 17 C 1S -0.01677 0.00001 0.00000 -0.00003 -0.01206 138 2S 0.00903 -0.00001 0.00002 -0.00011 -0.01420 139 2PX 0.06137 -0.00003 0.00002 0.00009 0.03739 140 2PY -0.00001 -0.25154 -0.17493 0.26561 -0.00079 141 2PZ -0.08964 0.00005 -0.00001 -0.00019 -0.06557 142 3S 0.59912 -0.00021 0.00013 0.00120 0.41468 143 3PX 0.27668 -0.00008 0.00008 0.00070 0.24181 144 3PY 0.00000 -0.35151 -0.23177 0.32582 -0.00097 145 3PZ -0.12387 0.00007 -0.00002 -0.00013 -0.04751 146 4XX 0.00342 0.00003 0.00001 -0.00010 -0.02282 147 4YY -0.01669 0.00001 0.00000 0.00006 0.00859 148 4ZZ 0.00403 -0.00004 -0.00001 0.00013 0.03934 149 4XY -0.00001 -0.26262 -0.17537 0.26205 -0.00079 150 4XZ -0.14428 0.00006 -0.00003 -0.00026 -0.09208 151 4YZ -0.00001 0.26587 0.18261 -0.26970 0.00081 152 18 H 1S -0.05742 -0.00432 0.07125 -0.11224 -0.00908 153 2S 0.02616 -0.19611 -0.19770 0.15475 0.06655 154 19 H 1S -0.03127 0.00002 -0.00001 -0.00016 -0.05771 155 2S -0.06384 0.00001 -0.00001 -0.00012 -0.03421 156 20 H 1S -0.05737 0.00429 -0.07131 0.11222 -0.00973 157 2S 0.02608 0.19606 0.19774 -0.15441 0.06756 158 21 O 1S 0.01853 -0.02777 -0.01418 0.01326 0.00092 159 2S 0.21342 -0.11754 -0.06548 0.19124 0.10004 160 2PX -0.00912 0.04494 0.02454 -0.00804 0.01145 161 2PY -0.01352 -0.02119 -0.01436 0.01862 -0.00603 162 2PZ -0.00169 -0.01138 -0.01158 0.01811 0.00422 163 3S -0.78490 0.39840 0.19396 -0.51160 -0.27384 164 3PX -0.09417 -0.18577 -0.13893 0.10535 0.02414 165 3PY 0.29169 -0.22065 -0.11380 0.21880 0.14960 166 3PZ 0.03312 0.07100 0.08064 -0.13595 -0.08438 167 4XX 0.04064 -0.11736 -0.07680 0.05969 0.04812 168 4YY -0.06716 0.13533 0.09230 -0.16104 -0.09910 169 4ZZ 0.11391 -0.10246 -0.04314 0.08572 0.04286 170 4XY 0.05746 0.05753 0.08123 -0.10497 -0.03404 171 4XZ 0.08953 -0.21068 -0.10430 0.09119 -0.02091 172 4YZ 0.01680 -0.08572 -0.06949 0.10012 0.03975 173 22 O 1S 0.01853 0.02776 0.01419 -0.01325 0.00099 174 2S 0.21348 0.11740 0.06559 -0.19074 0.10117 175 2PX -0.00912 -0.04492 -0.02454 0.00811 0.01142 176 2PY 0.01353 -0.02119 -0.01434 0.01862 0.00591 177 2PZ -0.00171 0.01137 0.01158 -0.01808 0.00432 178 3S -0.78513 -0.39784 -0.19430 0.51023 -0.27671 179 3PX -0.09425 0.18581 0.13890 -0.10516 0.02478 180 3PY -0.29176 -0.22044 -0.11397 0.21810 -0.15085 181 3PZ 0.03324 -0.07097 -0.08061 0.13540 -0.08520 182 4XX 0.04064 0.11734 0.07686 -0.05947 0.04845 183 4YY -0.06715 -0.13535 -0.09243 0.16062 -0.10008 184 4ZZ 0.11393 0.10243 0.04322 -0.08558 0.04337 185 4XY -0.05749 0.05758 0.08123 -0.10473 0.03467 186 4XZ 0.08956 0.21057 0.10428 -0.09124 -0.02040 187 4YZ -0.01675 -0.08568 -0.06947 0.09983 -0.04033 188 23 H 1S -0.00070 -0.00001 0.00000 0.00008 0.02309 189 2S 0.02552 0.00001 0.00002 0.00012 0.04218 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76583 2.80385 2.86682 2.87987 1 1 C 1S 0.03640 0.00322 0.00785 0.00507 0.00694 2 2S 0.29403 0.05988 0.04151 -0.01540 0.13545 3 2PX 0.12046 0.00290 0.03304 0.00522 0.01195 4 2PY -0.19074 -0.00778 -0.00848 0.03252 -0.04022 5 2PZ -0.08423 -0.01760 -0.01750 0.00479 -0.02915 6 3S -3.14431 -0.20736 -1.03567 -0.26899 -0.42657 7 3PX 1.22965 0.08244 0.40703 0.03806 0.19549 8 3PY 0.53563 -0.05204 0.22313 0.14415 -0.04317 9 3PZ -1.31404 -0.02233 -0.38908 -0.03324 -0.09454 10 4XX -0.22859 -0.02245 0.00549 0.01804 -0.04932 11 4YY 0.29282 0.00204 -0.00585 -0.04840 -0.01552 12 4ZZ -0.05832 -0.00934 -0.01541 0.05297 0.00263 13 4XY 0.06461 0.00883 -0.03104 -0.01531 0.02453 14 4XZ 0.34512 0.03737 0.02876 -0.03100 0.06118 15 4YZ 0.20032 -0.00525 -0.01935 0.04914 -0.01945 16 2 C 1S -0.03640 0.00325 -0.00786 -0.00507 0.00694 17 2S -0.29396 0.06000 -0.04151 0.01539 0.13546 18 2PX -0.12048 0.00296 -0.03305 -0.00522 0.01193 19 2PY -0.19069 0.00782 -0.00850 0.03252 0.04016 20 2PZ 0.08426 -0.01765 0.01753 -0.00479 -0.02914 21 3S 3.14413 -0.20886 1.03571 0.26905 -0.42664 22 3PX -1.22956 0.08297 -0.40706 -0.03807 0.19541 23 3PY 0.53595 0.05169 0.22325 0.14413 0.04293 24 3PZ 1.31385 -0.02287 0.38905 0.03321 -0.09447 25 4XX 0.22861 -0.02249 -0.00550 -0.01803 -0.04927 26 4YY -0.29279 0.00210 0.00586 0.04841 -0.01560 27 4ZZ 0.05823 -0.00935 0.01541 -0.05298 0.00267 28 4XY 0.06449 -0.00882 -0.03103 -0.01529 -0.02448 29 4XZ -0.34508 0.03751 -0.02877 0.03101 0.06114 30 4YZ 0.20041 0.00520 -0.01936 0.04911 0.01940 31 3 C 1S 0.07983 -0.00424 0.01699 0.00218 -0.01091 32 2S 0.83724 -0.03470 0.48243 0.16635 -0.07336 33 2PX -0.12907 0.01681 -0.04245 0.00103 0.02464 34 2PY -0.01610 0.00266 0.08058 0.02808 0.00835 35 2PZ -0.01718 -0.01870 0.09847 -0.04603 -0.02224 36 3S -4.27718 0.16223 -1.05813 -0.35891 0.44487 37 3PX -0.17266 0.02315 -0.05187 0.08362 0.04713 38 3PY -1.92012 0.03099 -0.68744 -0.18274 0.15629 39 3PZ -0.39705 -0.11341 0.18545 -0.05303 -0.17452 40 4XX 0.23988 0.02710 -0.18572 0.02004 0.03295 41 4YY -0.16931 0.01135 -0.00204 -0.02498 0.00306 42 4ZZ -0.29035 -0.03075 0.05350 -0.06302 -0.02620 43 4XY -0.19871 0.03020 0.03045 0.01938 0.04589 44 4XZ 0.28925 -0.00068 -0.04611 0.01698 -0.03653 45 4YZ -0.07352 -0.02838 0.12957 -0.04426 -0.04030 46 4 C 1S -0.03528 -0.00445 0.01176 -0.00772 -0.00607 47 2S -0.21509 -0.04669 0.27631 -0.03912 0.02151 48 2PX 0.06091 0.00921 -0.05050 0.01277 -0.01706 49 2PY -0.12115 -0.01048 0.04003 -0.01736 0.00854 50 2PZ -0.20596 -0.00094 -0.06665 -0.02577 -0.00322 51 3S 2.28223 0.12420 -0.19897 0.33565 0.04041 52 3PX 0.34315 -0.03091 0.49668 -0.02474 0.05180 53 3PY -0.21135 -0.01820 0.04635 0.02012 -0.04529 54 3PZ -0.97244 -0.04580 0.40344 -0.15965 0.01735 55 4XX -0.01241 -0.00321 -0.06127 -0.01236 -0.01491 56 4YY -0.35562 -0.00819 0.13329 -0.04042 -0.02519 57 4ZZ 0.36204 0.01980 -0.14072 0.04836 0.00313 58 4XY -0.04697 -0.00770 0.04530 -0.00382 -0.02317 59 4XZ -0.17529 0.00245 0.08616 -0.02021 0.01353 60 4YZ 0.15798 0.01576 -0.03253 0.01511 0.01011 61 5 C 1S 0.03528 -0.00446 -0.01176 0.00773 -0.00607 62 2S 0.21514 -0.04678 -0.27632 0.03914 0.02151 63 2PX -0.06093 0.00923 0.05051 -0.01277 -0.01705 64 2PY -0.12113 0.01052 0.04005 -0.01736 -0.00851 65 2PZ 0.20599 -0.00102 0.06664 0.02579 -0.00323 66 3S -2.28239 0.12516 0.19904 -0.33576 0.04040 67 3PX -0.34327 -0.03077 -0.49668 0.02472 0.05177 68 3PY -0.21115 0.01823 0.04631 0.02011 0.04538 69 3PZ 0.97258 -0.04616 -0.40352 0.15969 0.01727 70 4XX 0.01239 -0.00320 0.06128 0.01236 -0.01490 71 4YY 0.35568 -0.00831 -0.13329 0.04043 -0.02525 72 4ZZ -0.36210 0.01993 0.14072 -0.04837 0.00318 73 4XY -0.04693 0.00770 0.04529 -0.00381 0.02317 74 4XZ 0.17539 0.00240 -0.08619 0.02023 0.01350 75 4YZ 0.15785 -0.01578 -0.03249 0.01511 -0.01011 76 6 C 1S -0.07984 -0.00421 -0.01699 -0.00218 -0.01091 77 2S -0.83727 -0.03431 -0.48246 -0.16635 -0.07336 78 2PX 0.12906 0.01674 0.04248 -0.00103 0.02468 79 2PY -0.01612 -0.00268 0.08057 0.02809 -0.00837 80 2PZ 0.01720 -0.01868 -0.09845 0.04603 -0.02228 81 3S 4.27748 0.16045 1.05797 0.35892 0.44496 82 3PX 0.17243 0.02310 0.05182 -0.08366 0.04721 83 3PY -1.92023 -0.03017 -0.68738 -0.18274 -0.15633 84 3PZ 0.39735 -0.11355 -0.18540 0.05314 -0.17463 85 4XX -0.24000 0.02713 0.18567 -0.02005 0.03297 86 4YY 0.16943 0.01128 0.00212 0.02497 0.00308 87 4ZZ 0.29037 -0.03082 -0.05352 0.06304 -0.02622 88 4XY -0.19869 -0.03012 0.03045 0.01939 -0.04593 89 4XZ -0.28929 -0.00056 0.04617 -0.01701 -0.03653 90 4YZ -0.07348 0.02840 0.12956 -0.04427 0.04037 91 7 H 1S 0.12360 0.02203 -0.01168 0.00242 0.02008 92 2S -0.42533 -0.00032 -0.13490 -0.01610 -0.02758 93 8 H 1S -0.12358 0.02208 0.01168 -0.00243 0.02009 94 2S 0.42530 -0.00050 0.13491 0.01610 -0.02758 95 9 H 1S 0.11614 -0.02568 -0.04147 0.01882 -0.02165 96 2S -0.44604 0.01678 -0.11994 -0.05352 0.03665 97 10 H 1S -0.09114 0.00555 0.11178 -0.02477 0.02014 98 2S -0.08255 -0.05630 0.10176 -0.00542 0.00217 99 11 H 1S 0.09116 0.00551 -0.11178 0.02478 0.02013 100 2S 0.08248 -0.05635 -0.10177 0.00544 0.00217 101 12 H 1S -0.11621 -0.02563 0.04145 -0.01882 -0.02166 102 2S 0.44611 0.01657 0.11994 0.05352 0.03664 103 13 H 1S 0.08219 -0.00728 0.06374 0.00164 -0.02116 104 2S 0.07243 0.01787 0.22395 -0.01489 -0.02802 105 14 H 1S -0.08220 -0.00724 -0.06374 -0.00164 -0.02117 106 2S -0.07243 0.01790 -0.22393 0.01489 -0.02804 107 15 C 1S 0.02044 0.02611 0.10186 -0.01590 0.02804 108 2S 0.15136 -0.09138 0.64215 0.06166 -0.18669 109 2PX 0.04679 0.25695 0.27619 0.09531 0.32207 110 2PY -0.13889 -0.17850 0.23346 -0.28276 -0.08278 111 2PZ -0.05910 -0.16149 -0.03073 -0.07265 -0.22881 112 3S -1.08040 -0.60925 -5.68206 0.43219 -0.97040 113 3PX 0.11860 0.18938 0.75594 0.02151 0.37023 114 3PY 0.02961 -0.16180 2.30549 -0.29618 -0.32758 115 3PZ -0.50536 -0.19700 -1.89549 -0.01270 -0.33083 116 4XX -0.21051 -0.03724 0.18625 -0.23080 -0.22111 117 4YY 0.32743 -0.04518 -0.47800 0.55729 0.21557 118 4ZZ -0.03534 0.09110 0.11918 -0.30842 -0.07957 119 4XY 0.04317 0.25615 0.00779 -0.44738 0.13258 120 4XZ 0.00904 0.18774 0.42148 0.10641 0.37885 121 4YZ -0.05470 -0.18867 0.38974 0.50458 -0.10504 122 16 C 1S -0.02044 0.02613 -0.10186 0.01590 0.02804 123 2S -0.15149 -0.09121 -0.64221 -0.06167 -0.18666 124 2PX -0.04667 0.25696 -0.27619 -0.09534 0.32204 125 2PY -0.13885 0.17851 0.23351 -0.28278 0.08274 126 2PZ 0.05906 -0.16151 0.03066 0.07273 -0.22879 127 3S 1.08028 -0.61002 5.68212 -0.43208 -0.97024 128 3PX -0.11857 0.18951 -0.75592 -0.02153 0.37027 129 3PY 0.02990 0.16167 2.30577 -0.29621 0.32756 130 3PZ 0.50539 -0.19741 1.89502 0.01277 -0.33086 131 4XX 0.21053 -0.03741 -0.18618 0.23082 -0.22116 132 4YY -0.32745 -0.04498 0.47809 -0.55712 0.21567 133 4ZZ 0.03538 0.09109 -0.11933 0.30822 -0.07959 134 4XY 0.04307 -0.25628 0.00767 -0.44729 -0.13248 135 4XZ -0.00901 0.18780 -0.42143 -0.10632 0.37885 136 4YZ -0.05453 0.18880 0.38958 0.50472 0.10499 137 17 C 1S 0.00000 0.02776 0.00001 0.00000 -0.07868 138 2S 0.00005 -0.01883 -0.00004 -0.00001 0.25226 139 2PX 0.00001 -0.05948 -0.00003 0.00000 0.29573 140 2PY -0.39064 0.00021 -0.51810 0.34028 -0.00005 141 2PZ 0.00002 0.07572 0.00008 -0.00002 -0.32692 142 3S -0.00008 -0.75752 -0.00018 0.00005 2.15170 143 3PX 0.00001 -0.00959 -0.00006 -0.00002 0.37835 144 3PY -0.38402 0.00020 -0.28907 0.32209 -0.00003 145 3PZ 0.00000 -0.03171 0.00002 -0.00001 -0.35506 146 4XX 0.00008 0.39433 0.00003 -0.00004 -0.35296 147 4YY -0.00012 -0.74231 0.00000 0.00006 0.56648 148 4ZZ 0.00004 0.40230 -0.00001 -0.00001 -0.24824 149 4XY -0.35242 0.00013 -0.39865 0.12393 -0.00001 150 4XZ -0.00003 -0.14335 0.00005 0.00002 -0.16516 151 4YZ 0.31648 -0.00006 0.32461 -0.27953 -0.00007 152 18 H 1S 0.04889 -0.02777 -0.25017 -0.27600 0.05032 153 2S -0.04037 0.05106 0.71643 0.10422 0.01783 154 19 H 1S -0.00002 -0.09318 0.00000 0.00002 -0.05886 155 2S 0.00005 0.22023 0.00005 -0.00003 -0.15263 156 20 H 1S -0.04889 -0.02767 0.25023 0.27604 0.05035 157 2S 0.04044 0.05105 -0.71654 -0.10425 0.01782 158 21 O 1S -0.02199 -0.04852 -0.03128 0.03038 0.00134 159 2S -0.42703 -0.32936 -0.85414 0.04202 0.00666 160 2PX -0.00656 -0.00127 -0.05073 -0.02990 -0.04386 161 2PY -0.00615 -0.07694 0.04195 0.02983 -0.05009 162 2PZ -0.01053 0.00311 0.01562 0.02246 0.03258 163 3S 1.35580 1.35359 2.86337 -0.44299 -0.01944 164 3PX 0.11325 0.25791 0.65464 0.17985 1.07657 165 3PY -0.45648 -0.17221 -0.96884 0.06285 0.44046 166 3PZ 0.05607 -0.12551 -0.17157 -0.15462 -0.86886 167 4XX -0.07394 0.23297 0.02377 -0.04089 0.31455 168 4YY 0.17085 -0.51144 0.23126 0.15091 -0.30394 169 4ZZ -0.09898 0.06881 -0.25496 0.07240 0.05404 170 4XY 0.11092 0.11499 -0.06516 -0.43292 -0.65010 171 4XZ -0.16079 -0.60824 -0.24000 0.17656 -0.18683 172 4YZ -0.13737 -0.14030 -0.12985 0.28897 0.54294 173 22 O 1S 0.02197 -0.04855 0.03127 -0.03036 0.00134 174 2S 0.42699 -0.32967 0.85402 -0.04202 0.00669 175 2PX 0.00656 -0.00126 0.05074 0.02989 -0.04386 176 2PY -0.00610 0.07695 0.04194 0.02981 0.05009 177 2PZ 0.01054 0.00308 -0.01563 -0.02245 0.03258 178 3S -1.35552 1.35469 -2.86296 0.44283 -0.01955 179 3PX -0.11318 0.25790 -0.65470 -0.17986 1.07654 180 3PY -0.45657 0.17255 -0.96859 0.06291 -0.44067 181 3PZ -0.05606 -0.12541 0.17175 0.15463 -0.86875 182 4XX 0.07408 0.23291 -0.02382 0.04085 0.31458 183 4YY -0.17119 -0.51128 -0.23126 -0.15064 -0.30413 184 4ZZ 0.09910 0.06866 0.25498 -0.07254 0.05419 185 4XY 0.11088 -0.11532 -0.06517 -0.43291 0.65004 186 4XZ 0.16052 -0.60837 0.23993 -0.17635 -0.18691 187 4YZ -0.13728 0.14062 -0.12973 0.28893 -0.54286 188 23 H 1S -0.00002 -0.07784 -0.00001 0.00001 0.00243 189 2S 0.00003 0.16851 0.00000 -0.00002 -0.15174 176 177 178 179 180 V V V V V Eigenvalues -- 2.94455 3.10579 3.13114 4.00618 4.10567 1 1 C 1S -0.00100 0.00433 -0.05714 -0.03378 -0.00884 2 2S 0.02739 0.22683 0.08189 0.31080 0.39499 3 2PX -0.17675 -0.01771 -0.08611 0.02375 0.02796 4 2PY 0.40580 0.01744 -0.07880 -0.03273 0.02160 5 2PZ 0.16364 -0.00504 0.04918 -0.03624 -0.03557 6 3S -0.11104 -1.02708 2.10638 -0.18960 -1.45259 7 3PX -0.68042 0.37052 -0.62002 0.12025 0.55500 8 3PY 1.46896 0.34286 -0.58819 -0.03479 0.60827 9 3PZ 0.45998 -0.21221 0.71500 -0.05095 -0.45544 10 4XX 0.35285 -0.04145 -0.14036 -0.18799 -0.14967 11 4YY -0.64461 -0.00412 0.38797 -0.14224 -0.22090 12 4ZZ 0.26143 -0.05636 -0.35627 -0.15351 -0.09984 13 4XY -0.27749 -0.13564 -0.55055 0.01526 0.01979 14 4XZ -0.38717 0.03623 -0.02796 0.03911 0.07219 15 4YZ 0.31034 0.08239 0.45038 -0.01224 -0.04285 16 2 C 1S 0.00100 -0.00434 0.05713 -0.03378 0.00899 17 2S -0.02734 -0.22682 -0.08188 0.31089 -0.39601 18 2PX 0.17679 0.01771 0.08608 0.02376 -0.02795 19 2PY 0.40577 0.01743 -0.07886 0.03272 0.02158 20 2PZ -0.16369 0.00505 -0.04915 -0.03624 0.03555 21 3S 0.11106 1.02710 -2.10628 -0.18991 1.45239 22 3PX 0.68059 -0.37051 0.61995 0.12040 -0.55500 23 3PY 1.46877 0.34292 -0.58835 0.03473 0.60838 24 3PZ -0.46020 0.21214 -0.71485 -0.05107 0.45538 25 4XX -0.35293 0.04142 0.14025 -0.18803 0.15024 26 4YY 0.64472 0.00415 -0.38774 -0.14227 0.22141 27 4ZZ -0.26147 0.05633 0.35614 -0.15354 0.10041 28 4XY -0.27734 -0.13565 -0.55057 -0.01525 0.01978 29 4XZ 0.38724 -0.03621 0.02807 0.03912 -0.07220 30 4YZ 0.31013 0.08240 0.45047 0.01224 -0.04285 31 3 C 1S -0.00270 0.00735 -0.05161 0.01871 -0.02604 32 2S 0.22319 0.37747 -0.10014 -0.25476 0.58009 33 2PX 0.21131 -0.01227 0.17928 0.02143 -0.05977 34 2PY 0.14412 0.05430 0.05552 -0.00596 0.00030 35 2PZ -0.24010 0.02619 -0.11045 -0.02749 0.03782 36 3S 0.36150 -0.85228 1.91472 0.29274 -1.23122 37 3PX 0.85894 0.08795 0.11745 0.05157 0.08990 38 3PY -0.03544 -0.47479 0.86083 0.18193 -0.81111 39 3PZ -1.12977 -0.03569 0.21890 -0.07157 -0.20524 40 4XX 0.15731 -0.07176 0.09824 0.13842 -0.26035 41 4YY 0.04293 -0.11069 -0.46040 0.10322 -0.20051 42 4ZZ -0.17126 0.02629 0.34370 0.09652 -0.23182 43 4XY 0.39079 0.01008 -0.01694 0.03130 -0.01396 44 4XZ -0.17263 -0.07758 -0.44733 -0.01487 0.08638 45 4YZ -0.46131 -0.01150 -0.00055 -0.04408 -0.00810 46 4 C 1S -0.00107 0.00691 0.03689 0.06645 -0.01611 47 2S 0.06636 0.19563 -0.03009 -0.46042 -0.06856 48 2PX 0.03440 -0.02769 -0.02562 0.01902 0.03801 49 2PY -0.12633 -0.00895 0.05810 -0.02751 -0.01921 50 2PZ -0.12791 -0.05869 0.14381 0.00924 -0.03087 51 3S 0.24491 -0.11499 -1.19727 -0.20578 0.86941 52 3PX 0.09370 0.34137 -0.16180 -0.12588 0.03445 53 3PY -0.72620 -0.15692 -0.02048 0.03484 0.17293 54 3PZ -0.55361 0.09811 0.32349 0.00231 -0.47710 55 4XX 0.01169 -0.01181 0.20101 0.28852 -0.05208 56 4YY -0.36522 -0.06427 0.00085 0.24060 -0.00106 57 4ZZ 0.34539 -0.00603 -0.07843 0.24836 0.04240 58 4XY -0.04032 0.02396 0.06234 -0.00049 0.00708 59 4XZ -0.11557 0.00296 -0.01352 0.02081 -0.06511 60 4YZ 0.10592 -0.03793 -0.31209 -0.00150 0.01849 61 5 C 1S 0.00107 -0.00690 -0.03690 0.06645 0.01624 62 2S -0.06638 -0.19562 0.03010 -0.46047 0.06776 63 2PX -0.03443 0.02769 0.02565 0.01902 -0.03802 64 2PY -0.12630 -0.00894 0.05809 0.02751 -0.01919 65 2PZ 0.12794 0.05869 -0.14384 0.00924 0.03090 66 3S -0.24495 0.11500 1.19735 -0.20570 -0.86982 67 3PX -0.09376 -0.34136 0.16185 -0.12588 -0.03448 68 3PY -0.72613 -0.15691 -0.02054 -0.03487 0.17298 69 3PZ 0.55372 -0.09811 -0.32352 0.00228 0.47701 70 4XX -0.01171 0.01181 -0.20103 0.28855 0.05259 71 4YY 0.36526 0.06426 -0.00095 0.24063 0.00151 72 4ZZ -0.34541 0.00604 0.07852 0.24838 -0.04191 73 4XY -0.04028 0.02397 0.06238 0.00049 0.00708 74 4XZ 0.11562 -0.00297 0.01345 0.02081 0.06513 75 4YZ 0.10579 -0.03794 -0.31210 0.00151 0.01851 76 6 C 1S 0.00270 -0.00734 0.05161 0.01872 0.02616 77 2S -0.22320 -0.37748 0.10012 -0.25476 -0.58086 78 2PX -0.21129 0.01229 -0.17929 0.02143 0.05975 79 2PY 0.14419 0.05429 0.05558 0.00595 0.00032 80 2PZ 0.24010 -0.02618 0.11046 -0.02748 -0.03782 81 3S -0.36149 0.85218 -1.91486 0.29246 1.23089 82 3PX -0.85896 -0.08796 -0.11735 0.05149 -0.09002 83 3PY -0.03518 -0.47475 0.86089 -0.18178 -0.81112 84 3PZ 1.12980 0.03575 -0.21903 -0.07148 0.20539 85 4XX -0.15721 0.07173 -0.09821 0.13842 0.26076 86 4YY -0.04315 0.11073 0.46043 0.10326 0.20101 87 4ZZ 0.17137 -0.02627 -0.34375 0.09653 0.23223 88 4XY 0.39085 0.01011 -0.01681 -0.03129 -0.01395 89 4XZ 0.17249 0.07758 0.44740 -0.01485 -0.08634 90 4YZ -0.46132 -0.01153 -0.00076 0.04408 -0.00807 91 7 H 1S -0.00032 0.07471 0.29567 0.03218 -0.00487 92 2S -0.02804 -0.12662 0.07932 -0.03816 -0.21903 93 8 H 1S 0.00030 -0.07471 -0.29566 0.03219 0.00480 94 2S 0.02803 0.12662 -0.07931 -0.03821 0.21916 95 9 H 1S -0.03108 0.04428 0.20522 -0.01767 0.00161 96 2S -0.00281 -0.14010 0.04758 0.08721 -0.23769 97 10 H 1S -0.01113 0.03979 -0.04591 -0.01859 -0.10074 98 2S 0.00860 0.10165 0.09741 -0.03422 0.14551 99 11 H 1S 0.01114 -0.03979 0.04591 -0.01860 0.10069 100 2S -0.00858 -0.10164 -0.09741 -0.03422 -0.14541 101 12 H 1S 0.03109 -0.04429 -0.20523 -0.01768 -0.00167 102 2S 0.00282 0.14010 -0.04760 0.08717 0.23784 103 13 H 1S 0.00176 0.03760 -0.01601 -0.02329 -0.01835 104 2S 0.00280 0.13847 -0.07832 0.11737 -0.05998 105 14 H 1S -0.00177 -0.03760 0.01602 -0.02329 0.01829 106 2S -0.00281 -0.13848 0.07832 0.11736 0.06014 107 15 C 1S 0.01522 0.05496 -0.02325 -0.01587 -0.08282 108 2S 0.20088 0.14363 -0.05610 0.24722 0.76976 109 2PX 0.01441 0.40494 -0.06204 0.05287 0.15492 110 2PY 0.06655 -0.23586 0.04007 -0.04196 0.10382 111 2PZ 0.03109 -0.19921 0.03818 -0.00436 -0.06217 112 3S -1.13275 -2.85767 1.07849 -0.87280 -2.53993 113 3PX 0.19114 1.00619 -0.26800 0.33955 1.11921 114 3PY 0.48965 0.28820 -0.34413 -0.07262 0.49180 115 3PZ -0.48597 -1.49314 0.47349 -0.33710 -1.34357 116 4XX 0.03889 -0.30774 0.04782 -0.04400 -0.40536 117 4YY -0.12585 0.24493 -0.04008 -0.07700 -0.50449 118 4ZZ 0.00491 0.00963 -0.03496 -0.05320 -0.37498 119 4XY 0.02565 0.44151 -0.06522 -0.08593 -0.01242 120 4XZ 0.03148 0.47073 -0.07900 0.05439 0.12130 121 4YZ -0.01456 -0.33444 0.07164 0.06457 0.03969 122 16 C 1S -0.01522 -0.05497 0.02325 -0.01590 0.08297 123 2S -0.20095 -0.14372 0.05614 0.24742 -0.77082 124 2PX -0.01436 -0.40494 0.06204 0.05290 -0.15496 125 2PY 0.06656 -0.23581 0.04007 0.04195 0.10379 126 2PZ -0.03114 0.19922 -0.03818 -0.00439 0.06216 127 3S 1.13261 2.85782 -1.07851 -0.87301 2.53956 128 3PX -0.19109 -1.00619 0.26801 0.33965 -1.11914 129 3PY 0.48981 0.28843 -0.34425 0.07255 0.49205 130 3PZ 0.48586 1.49313 -0.47346 -0.33719 1.34344 131 4XX -0.03891 0.30779 -0.04784 -0.04412 0.40602 132 4YY 0.12588 -0.24504 0.04009 -0.07714 0.50506 133 4ZZ -0.00492 -0.00957 0.03495 -0.05329 0.37557 134 4XY 0.02560 0.44141 -0.06521 0.08591 -0.01244 135 4XZ -0.03142 -0.47083 0.07901 0.05439 -0.12130 136 4YZ -0.01458 -0.33438 0.07164 -0.06454 0.03966 137 17 C 1S 0.00000 0.00000 0.00000 -0.11844 -0.00004 138 2S 0.00002 0.00000 0.00000 0.95164 0.00018 139 2PX 0.00002 0.00001 0.00000 -0.13759 0.00000 140 2PY -0.14717 0.36030 -0.02410 0.00001 -0.06090 141 2PZ -0.00001 -0.00003 0.00000 0.11876 0.00002 142 3S 0.00012 0.00002 0.00001 -2.06004 0.00016 143 3PX -0.00001 0.00001 0.00001 -0.55644 -0.00001 144 3PY -0.11067 0.80246 -0.11863 0.00007 -0.41048 145 3PZ -0.00003 -0.00008 0.00002 0.60123 0.00001 146 4XX -0.00002 0.00000 0.00000 -0.55723 -0.00013 147 4YY 0.00004 -0.00005 0.00001 -0.37556 -0.00015 148 4ZZ -0.00002 0.00004 -0.00001 -0.55298 -0.00012 149 4XY -0.09556 0.36569 -0.03371 0.00000 0.04189 150 4XZ 0.00000 -0.00004 0.00000 0.05096 -0.00002 151 4YZ 0.09441 -0.34629 0.03869 -0.00001 -0.11123 152 18 H 1S 0.01797 0.14796 -0.05667 0.08760 -0.07019 153 2S 0.14514 0.20835 -0.09811 -0.04073 0.39999 154 19 H 1S 0.00000 0.00000 0.00000 0.22974 0.00002 155 2S 0.00000 0.00001 0.00000 -0.03667 -0.00004 156 20 H 1S -0.01795 -0.14796 0.05667 0.08760 0.07012 157 2S -0.14514 -0.20839 0.09811 -0.04073 -0.39991 158 21 O 1S -0.00778 0.00147 -0.00815 -0.38220 -0.40006 159 2S -0.14686 -0.41009 0.13692 -0.38933 -0.57612 160 2PX 0.00762 0.00742 0.00147 -0.05580 -0.07599 161 2PY 0.00948 -0.02959 0.00261 0.13502 0.17064 162 2PZ -0.00772 -0.00939 0.00617 0.02059 0.00403 163 3S 0.59135 1.45553 -0.41064 4.65317 5.24253 164 3PX 0.06264 1.36962 -0.28374 0.18034 0.81922 165 3PY -0.20471 0.03370 0.06801 -0.95531 -0.82544 166 3PZ 0.02819 -0.98121 0.16717 -0.01598 -0.39220 167 4XX 0.00154 0.50031 -0.12373 -1.23309 -1.20347 168 4YY 0.04082 -0.38746 0.02804 -1.13379 -1.25953 169 4ZZ -0.04665 0.13371 -0.04528 -1.29787 -1.35587 170 4XY 0.04402 -0.42503 0.07252 0.03983 -0.14547 171 4XZ -0.02103 -0.40034 0.06617 -0.08295 -0.23277 172 4YZ -0.07268 0.38070 -0.05811 -0.08580 0.07049 173 22 O 1S 0.00778 -0.00148 0.00815 -0.38224 0.40003 174 2S 0.14683 0.41013 -0.13692 -0.38938 0.57610 175 2PX -0.00763 -0.00740 -0.00147 -0.05581 0.07596 176 2PY 0.00950 -0.02958 0.00261 -0.13503 0.17063 177 2PZ 0.00772 0.00938 -0.00617 0.02061 -0.00403 178 3S -0.59128 -1.45557 0.41063 4.65369 -5.24221 179 3PX -0.06247 -1.36969 0.28375 0.18046 -0.81927 180 3PY -0.20476 0.03390 0.06797 0.95538 -0.82530 181 3PZ -0.02827 0.98117 -0.16717 -0.01619 0.39231 182 4XX -0.00148 -0.50038 0.12374 -1.23319 1.20332 183 4YY -0.04089 0.38759 -0.02806 -1.13390 1.25951 184 4ZZ 0.04669 -0.13378 0.04528 -1.29804 1.35575 185 4XY 0.04410 -0.42495 0.07250 -0.03982 -0.14549 186 4XZ 0.02097 0.40042 -0.06619 -0.08298 0.23285 187 4YZ -0.07273 0.38056 -0.05809 0.08576 0.07053 188 23 H 1S -0.00001 0.00000 0.00000 0.22759 0.00001 189 2S -0.00002 -0.00001 0.00001 0.00601 -0.00005 181 182 183 184 185 V V V V V Eigenvalues -- 4.12768 4.25201 4.26811 4.36204 4.37022 1 1 C 1S -0.19904 0.26105 -0.08422 -0.04541 -0.23408 2 2S 1.36014 -1.42397 0.52362 0.30998 1.44023 3 2PX 0.01081 -0.10547 0.01625 -0.01668 0.05132 4 2PY -0.05854 0.05469 -0.03034 0.00785 0.17045 5 2PZ 0.00893 0.06995 0.00817 0.04119 -0.01014 6 3S 0.35563 -1.13025 0.30647 -0.08051 0.43239 7 3PX 0.04329 0.24739 -0.00190 0.07921 0.22253 8 3PY 0.02106 -0.03263 0.08941 -0.01350 -0.12391 9 3PZ -0.07024 -0.16171 -0.04692 -0.08653 -0.35817 10 4XX -0.78713 1.01491 -0.31830 -0.15066 -0.89779 11 4YY -0.73403 0.88777 -0.30560 -0.16339 -1.13787 12 4ZZ -0.78818 1.02402 -0.33790 -0.17317 -0.89954 13 4XY 0.00317 -0.02560 0.00042 -0.02791 0.02959 14 4XZ 0.01740 -0.02811 0.01095 -0.00839 0.00806 15 4YZ 0.00183 0.03113 0.00872 0.04185 0.00223 16 2 C 1S -0.19902 0.26103 -0.08420 -0.04551 0.23408 17 2S 1.35977 -1.42387 0.52353 0.31059 -1.44024 18 2PX 0.01079 -0.10548 0.01625 -0.01666 -0.05134 19 2PY 0.05857 -0.05468 0.03035 -0.00791 0.17043 20 2PZ 0.00895 0.06995 0.00817 0.04118 0.01015 21 3S 0.35676 -1.13017 0.30637 -0.08041 -0.43263 22 3PX 0.04285 0.24740 -0.00191 0.07934 -0.22248 23 3PY -0.02055 0.03259 -0.08951 0.01350 -0.12380 24 3PZ -0.06988 -0.16169 -0.04691 -0.08672 0.35811 25 4XX -0.78699 1.01485 -0.31824 -0.15103 0.89785 26 4YY -0.73380 0.88768 -0.30553 -0.16390 1.13789 27 4ZZ -0.78807 1.02396 -0.33784 -0.17355 0.89957 28 4XY -0.00314 0.02558 -0.00041 0.02790 0.02965 29 4XZ 0.01734 -0.02812 0.01095 -0.00840 -0.00808 30 4YZ -0.00188 -0.03109 -0.00872 -0.04186 0.00216 31 3 C 1S -0.10992 -0.06741 -0.02805 -0.12708 0.19374 32 2S 0.69625 0.34259 0.06271 0.55840 -0.67667 33 2PX 0.05137 -0.09100 0.03144 0.00727 -0.09422 34 2PY 0.04691 -0.05453 0.00650 -0.02417 0.04396 35 2PZ -0.00555 0.10239 -0.00141 0.01735 0.02711 36 3S 0.23730 0.50280 0.05763 0.68025 -1.49600 37 3PX 0.03902 0.16184 -0.10894 -0.07506 -0.08027 38 3PY 0.00473 0.15494 0.10811 0.10252 -0.70498 39 3PZ -0.03958 -0.19930 0.06644 -0.13897 -0.01780 40 4XX -0.38378 -0.31926 -0.05009 -0.40203 0.61276 41 4YY -0.43507 -0.27918 -0.10360 -0.49488 0.60476 42 4ZZ -0.33224 -0.22078 -0.01386 -0.40642 0.54895 43 4XY 0.03496 -0.07463 -0.01688 -0.03138 -0.05354 44 4XZ -0.07325 0.04748 -0.02937 0.03611 0.13775 45 4YZ 0.00690 0.09563 0.01777 0.00655 0.01177 46 4 C 1S -0.14568 -0.21545 -0.11495 -0.13175 0.11917 47 2S 0.90818 1.08782 0.64842 0.60554 -0.82020 48 2PX 0.00339 -0.01855 0.01039 0.04726 -0.01353 49 2PY 0.02244 0.00013 0.01532 -0.01490 0.03980 50 2PZ -0.01942 0.03379 0.03520 0.03760 -0.02208 51 3S 0.48781 0.94666 0.35416 0.53361 0.07858 52 3PX -0.01729 0.02357 -0.07090 -0.18578 0.21839 53 3PY -0.06764 -0.06730 -0.01887 -0.02671 0.13378 54 3PZ 0.08581 -0.04611 0.02127 -0.07431 -0.30263 55 4XX -0.57872 -0.82281 -0.44242 -0.48441 0.48350 56 4YY -0.50071 -0.70326 -0.39490 -0.42661 0.56247 57 4ZZ -0.56904 -0.80104 -0.46452 -0.45579 0.46922 58 4XY -0.00709 0.00234 0.00012 0.00630 0.01885 59 4XZ -0.00278 -0.01461 0.01210 -0.01367 0.02757 60 4YZ 0.01476 0.01442 0.00125 0.04839 -0.03768 61 5 C 1S -0.14566 -0.21545 -0.11494 -0.13168 -0.11918 62 2S 0.90823 1.08788 0.64832 0.60511 0.82019 63 2PX 0.00335 -0.01855 0.01040 0.04726 0.01357 64 2PY -0.02246 -0.00012 -0.01532 0.01488 0.03982 65 2PZ -0.01940 0.03378 0.03520 0.03759 0.02207 66 3S 0.48716 0.94662 0.35423 0.53365 -0.07866 67 3PX -0.01728 0.02355 -0.07096 -0.18567 -0.21853 68 3PY 0.06777 0.06733 0.01888 0.02664 0.13383 69 3PZ 0.08619 -0.04608 0.02118 -0.07449 0.30261 70 4XX -0.57868 -0.82283 -0.44238 -0.48415 -0.48352 71 4YY -0.50072 -0.70329 -0.39486 -0.42633 -0.56250 72 4ZZ -0.56907 -0.80107 -0.46447 -0.45554 -0.46919 73 4XY 0.00710 -0.00234 -0.00011 -0.00631 0.01885 74 4XZ -0.00273 -0.01461 0.01209 -0.01367 -0.02759 75 4YZ -0.01475 -0.01444 -0.00127 -0.04837 -0.03771 76 6 C 1S -0.10990 -0.06740 -0.02807 -0.12698 -0.19387 77 2S 0.69586 0.34251 0.06284 0.55805 0.67737 78 2PX 0.05142 -0.09101 0.03144 0.00724 0.09421 79 2PY -0.04692 0.05455 -0.00650 0.02414 0.04398 80 2PZ -0.00558 0.10239 -0.00141 0.01736 -0.02712 81 3S 0.23824 0.50279 0.05762 0.67944 1.49679 82 3PX 0.03891 0.16185 -0.10888 -0.07509 0.08015 83 3PY -0.00536 -0.15500 -0.10804 -0.10214 -0.70508 84 3PZ -0.03940 -0.19926 0.06639 -0.13896 0.01788 85 4XX -0.38361 -0.31919 -0.05016 -0.40171 -0.61326 86 4YY -0.43493 -0.27917 -0.10367 -0.49458 -0.60526 87 4ZZ -0.33209 -0.22070 -0.01393 -0.40614 -0.54946 88 4XY -0.03498 0.07465 0.01687 0.03141 -0.05353 89 4XZ -0.07332 0.04745 -0.02937 0.03616 -0.13770 90 4YZ -0.00687 -0.09564 -0.01773 -0.00653 0.01180 91 7 H 1S 0.08717 -0.09951 0.02917 0.04030 0.06158 92 2S -0.18585 0.14616 -0.11995 -0.09048 -0.28249 93 8 H 1S 0.08718 -0.09950 0.02917 0.04033 -0.06156 94 2S -0.18566 0.14616 -0.11995 -0.09062 0.28247 95 9 H 1S 0.06191 0.03229 0.03189 0.04768 -0.07621 96 2S -0.09583 -0.01851 0.01561 -0.11194 -0.06941 97 10 H 1S 0.06192 0.06898 0.03406 0.02829 -0.03716 98 2S -0.18194 -0.21786 -0.14873 -0.26753 0.21403 99 11 H 1S 0.06201 0.06898 0.03404 0.02827 0.03716 100 2S -0.18205 -0.21789 -0.14873 -0.26743 -0.21413 101 12 H 1S 0.06191 0.03229 0.03190 0.04764 0.07624 102 2S -0.09565 -0.01849 0.01557 -0.11200 0.06931 103 13 H 1S 0.05449 0.05958 0.04205 0.05720 0.08181 104 2S -0.17687 -0.22835 -0.07707 -0.01557 -0.14864 105 14 H 1S 0.05451 0.05957 0.04204 0.05724 -0.08179 106 2S -0.17681 -0.22834 -0.07710 -0.01565 0.14870 107 15 C 1S -0.19133 -0.07312 0.14498 0.25584 -0.11789 108 2S 1.23049 0.54314 -0.63302 -1.31001 0.92740 109 2PX 0.05221 0.01533 -0.00531 -0.01098 0.03723 110 2PY -0.06970 -0.06628 -0.00619 0.03771 0.08657 111 2PZ -0.03586 -0.00414 0.04878 0.08644 -0.03190 112 3S 0.46639 -0.12325 -0.41149 -1.23949 0.31574 113 3PX -0.05144 0.27421 -0.01859 -0.02012 -0.32892 114 3PY 0.03797 0.04763 0.18481 -0.09212 0.03825 115 3PZ -0.00287 -0.29374 -0.16538 -0.24565 -0.02359 116 4XX -0.77689 -0.32393 0.50634 0.99748 -0.55935 117 4YY -0.69178 -0.27544 0.44666 0.87317 -0.64036 118 4ZZ -0.76266 -0.32120 0.52657 0.98249 -0.51934 119 4XY 0.01171 0.00356 -0.02670 -0.04986 0.03219 120 4XZ 0.01774 0.06141 0.00866 -0.06509 0.00592 121 4YZ 0.00492 -0.02031 -0.00696 -0.00397 0.00791 122 16 C 1S -0.19124 -0.07309 0.14497 0.25577 0.11802 123 2S 1.22971 0.54299 -0.63299 -1.30944 -0.92804 124 2PX 0.05207 0.01532 -0.00531 -0.01097 -0.03723 125 2PY 0.06980 0.06630 0.00619 -0.03774 0.08655 126 2PZ -0.03582 -0.00414 0.04877 0.08642 0.03192 127 3S 0.46851 -0.12317 -0.41142 -1.23923 -0.31651 128 3PX -0.05240 0.27411 -0.01862 -0.02031 0.32894 129 3PY -0.03756 -0.04765 -0.18477 0.09208 0.03839 130 3PZ -0.00170 -0.29366 -0.16535 -0.24566 0.02346 131 4XX -0.77647 -0.32383 0.50631 0.99713 0.55985 132 4YY -0.69126 -0.27532 0.44664 0.87277 0.64081 133 4ZZ -0.76227 -0.32112 0.52654 0.98217 0.51983 134 4XY -0.01172 -0.00355 0.02671 0.04984 0.03222 135 4XZ 0.01762 0.06139 0.00865 -0.06509 -0.00594 136 4YZ -0.00491 0.02030 0.00698 0.00401 0.00788 137 17 C 1S 0.06727 -0.05219 -0.40605 0.21142 0.00004 138 2S -0.25850 0.36753 2.24918 -1.34909 -0.00029 139 2PX -0.00836 -0.05102 -0.11172 0.04488 0.00000 140 2PY -0.00003 0.00000 0.00001 -0.00001 -0.00149 141 2PZ 0.00500 0.06333 0.10704 -0.04126 -0.00001 142 3S -0.67797 -0.51412 2.05252 -1.32761 -0.00031 143 3PX -0.13165 -0.20275 0.09273 0.02965 0.00002 144 3PY -0.00015 0.00001 0.00000 -0.00006 0.14470 145 3PZ 0.09206 0.13829 -0.02566 -0.04806 0.00001 146 4XX 0.21291 -0.22229 -1.53803 0.88424 0.00018 147 4YY 0.23209 -0.21063 -1.73886 0.98636 0.00022 148 4ZZ 0.22402 -0.24151 -1.56267 0.85023 0.00017 149 4XY 0.00002 0.00000 0.00000 0.00000 -0.00712 150 4XZ 0.03893 0.03602 0.03275 -0.07872 -0.00002 151 4YZ -0.00005 0.00000 0.00001 -0.00002 0.00641 152 18 H 1S 0.09940 0.01258 -0.08133 -0.07092 -0.08959 153 2S -0.18679 -0.17308 0.01673 0.20806 0.13732 154 19 H 1S 0.00028 0.06921 0.08072 -0.02110 0.00000 155 2S 0.12993 0.03799 -0.44936 0.33218 0.00005 156 20 H 1S 0.09947 0.01259 -0.08133 -0.07095 0.08958 157 2S -0.18714 -0.17311 0.01670 0.20813 -0.13717 158 21 O 1S -0.01909 -0.09698 0.06211 -0.11347 0.05522 159 2S -0.04219 -0.20522 -0.03613 -0.09088 0.03455 160 2PX 0.03445 0.00232 -0.04229 -0.04607 0.02268 161 2PY 0.00366 0.02748 -0.05068 0.07971 -0.03100 162 2PZ -0.03321 -0.00122 0.03422 0.01606 -0.02039 163 3S 0.27868 1.47854 -0.67431 1.52499 -0.68470 164 3PX 0.02146 0.14843 -0.04649 0.11362 0.04068 165 3PY -0.10438 -0.36465 -0.07395 -0.10063 0.06045 166 3PZ 0.01833 -0.05703 0.08279 0.00385 0.00985 167 4XX -0.00452 -0.26623 0.16923 -0.44032 0.23236 168 4YY -0.07149 -0.25374 0.41464 -0.46445 0.18857 169 4ZZ -0.03560 -0.31339 0.17546 -0.43521 0.19898 170 4XY -0.04952 -0.01899 0.14328 -0.02005 -0.03239 171 4XZ -0.06892 -0.07564 -0.01356 0.13459 -0.04369 172 4YZ 0.02827 -0.01126 -0.14874 0.02478 0.02478 173 22 O 1S -0.01876 -0.09696 0.06211 -0.11343 -0.05530 174 2S -0.04170 -0.20519 -0.03613 -0.09084 -0.03463 175 2PX 0.03451 0.00232 -0.04229 -0.04604 -0.02271 176 2PY -0.00353 -0.02748 0.05069 -0.07968 -0.03104 177 2PZ -0.03321 -0.00121 0.03421 0.01606 0.02041 178 3S 0.27433 1.47830 -0.67429 1.52443 0.68572 179 3PX 0.02074 0.14839 -0.04649 0.11363 -0.04057 180 3PY 0.10369 0.36459 0.07397 0.10057 0.06051 181 3PZ 0.01866 -0.05705 0.08278 0.00383 -0.00990 182 4XX -0.00354 -0.26618 0.16922 -0.44015 -0.23264 183 4YY -0.07048 -0.25369 0.41468 -0.46431 -0.18885 184 4ZZ -0.03449 -0.31335 0.17542 -0.43504 -0.19927 185 4XY 0.04938 0.01897 -0.14328 0.02009 -0.03238 186 4XZ -0.06873 -0.07562 -0.01354 0.13456 0.04375 187 4YZ -0.02819 0.01126 0.14869 -0.02480 0.02477 188 23 H 1S 0.00423 0.05859 0.08718 -0.02326 0.00000 189 2S 0.07091 -0.04011 -0.42391 0.27721 0.00007 186 187 188 189 V V V V Eigenvalues -- 4.44855 4.48938 4.64964 4.87450 1 1 C 1S 0.04289 0.24216 -0.03732 -0.11021 2 2S -0.21267 -1.19011 0.29984 0.33657 3 2PX -0.09760 -0.08942 0.01813 0.05850 4 2PY 0.08018 -0.11209 0.02020 -0.02658 5 2PZ 0.08310 0.06553 -0.01298 -0.07666 6 3S -0.59605 -2.23777 0.13792 3.99600 7 3PX 0.15493 0.42210 0.08812 -1.25048 8 3PY -0.05353 0.47957 0.09255 -0.81424 9 3PZ -0.11880 -0.33638 -0.07178 1.24696 10 4XX 0.21942 0.88223 -0.17558 -0.40022 11 4YY 0.18399 1.09645 -0.25470 -0.47311 12 4ZZ 0.22501 0.90356 -0.16771 -0.40654 13 4XY -0.10514 -0.05593 0.05223 0.12982 14 4XZ -0.07639 -0.02436 0.04121 0.07579 15 4YZ 0.07638 0.05260 0.00128 -0.11044 16 2 C 1S 0.04276 -0.24220 0.03733 0.11020 17 2S -0.21196 1.19027 -0.29985 -0.33653 18 2PX -0.09757 0.08945 -0.01814 -0.05849 19 2PY -0.08023 -0.11209 0.02020 -0.02656 20 2PZ 0.08308 -0.06554 0.01299 0.07664 21 3S -0.59520 2.23803 -0.13805 -3.99584 22 3PX 0.15486 -0.42215 -0.08809 1.25041 23 3PY 0.05371 0.47966 0.09262 -0.81455 24 3PZ -0.11877 0.33635 0.07176 -1.24672 25 4XX 0.21896 -0.88239 0.17561 0.40018 26 4YY 0.18331 -1.09656 0.25470 0.47300 27 4ZZ 0.22452 -0.90373 0.16774 0.40652 28 4XY 0.10509 -0.05598 0.05224 0.12982 29 4XZ -0.07641 0.02440 -0.04123 -0.07582 30 4YZ -0.07635 0.05265 0.00126 -0.11044 31 3 C 1S -0.31025 0.01771 -0.06331 -0.39733 32 2S 1.68141 -0.20910 0.63560 0.86940 33 2PX -0.01698 0.06179 -0.02301 0.03923 34 2PY -0.09742 0.04326 -0.02358 -0.23824 35 2PZ 0.00165 -0.06095 0.02872 0.00258 36 3S 2.08482 -0.18148 0.58251 5.57638 37 3PX -0.10544 -0.23117 0.07569 -0.02209 38 3PY 0.20661 -0.16626 0.01716 2.17166 39 3PZ 0.09625 0.15237 0.18160 0.16661 40 4XX -1.20519 0.20763 -0.35231 -1.24848 41 4YY -1.18932 0.11241 -0.29734 -1.23892 42 4ZZ -1.30376 0.06102 -0.44330 -1.26355 43 4XY -0.03524 0.04979 0.04074 -0.05448 44 4XZ 0.10804 -0.04980 0.03866 0.08153 45 4YZ -0.01146 -0.09009 -0.02061 0.02980 46 4 C 1S 0.16792 0.21051 0.29789 0.02104 47 2S -0.86731 -1.00749 -1.24076 -0.07128 48 2PX 0.01013 0.02446 -0.02140 0.03683 49 2PY -0.02354 0.03248 0.02924 -0.01345 50 2PZ -0.07696 -0.03357 -0.10518 0.09485 51 3S -1.27539 -1.69250 -2.92546 -2.19408 52 3PX -0.00805 -0.11117 0.25111 -0.69968 53 3PY 0.12526 -0.16545 -0.45995 -0.12976 54 3PZ 0.23315 0.09182 0.38965 0.65261 55 4XX 0.64178 0.75609 1.00220 0.04235 56 4YY 0.57627 0.86662 1.18725 0.08417 57 4ZZ 0.75166 0.74102 1.07430 0.10630 58 4XY -0.02897 -0.02892 -0.00097 -0.03450 59 4XZ -0.05155 0.00088 -0.01516 -0.05014 60 4YZ 0.09805 0.01052 0.07548 0.09366 61 5 C 1S 0.16794 -0.21055 -0.29787 -0.02105 62 2S -0.86744 1.00770 1.24068 0.07129 63 2PX 0.01013 -0.02445 0.02140 -0.03684 64 2PY 0.02352 0.03248 0.02925 -0.01345 65 2PZ -0.07698 0.03358 0.10516 -0.09484 66 3S -1.27529 1.69289 2.92534 2.19410 67 3PX -0.00798 0.11114 -0.25111 0.69979 68 3PY -0.12520 -0.16542 -0.46001 -0.12995 69 3PZ 0.23311 -0.09186 -0.38956 -0.65258 70 4XX 0.64186 -0.75626 -1.00214 -0.04237 71 4YY 0.57633 -0.86676 -1.18717 -0.08416 72 4ZZ 0.75175 -0.74121 -1.07424 -0.10634 73 4XY 0.02895 -0.02894 -0.00098 -0.03451 74 4XZ -0.05157 -0.00085 0.01516 0.05015 75 4YZ -0.09801 0.01057 0.07548 0.09367 76 6 C 1S -0.31019 -0.01762 0.06326 0.39734 77 2S 1.68133 0.20860 -0.63531 -0.86952 78 2PX -0.01701 -0.06179 0.02302 -0.03928 79 2PY 0.09743 0.04324 -0.02358 -0.23825 80 2PZ 0.00166 0.06094 -0.02870 -0.00257 81 3S 2.08443 0.18086 -0.58220 -5.57633 82 3PX -0.10538 0.23117 -0.07565 0.02222 83 3PY -0.20650 -0.16624 0.01716 2.17175 84 3PZ 0.09627 -0.15242 -0.18163 -0.16692 85 4XX -1.20508 -0.20725 0.35209 1.24858 86 4YY -1.18918 -0.11210 0.29712 1.23894 87 4ZZ -1.30364 -0.06063 0.44309 1.26360 88 4XY 0.03527 0.04979 0.04074 -0.05450 89 4XZ 0.10809 0.04975 -0.03867 -0.08150 90 4YZ 0.01140 -0.09008 -0.02058 0.02981 91 7 H 1S 0.00536 -0.07286 0.00562 0.04269 92 2S 0.02416 0.06607 -0.11391 0.30472 93 8 H 1S 0.00540 0.07288 -0.00561 -0.04268 94 2S 0.02408 -0.06609 0.11393 -0.30471 95 9 H 1S 0.05468 -0.03350 0.00482 0.08320 96 2S -0.30000 -0.04594 -0.07295 0.13424 97 10 H 1S -0.01869 -0.00394 0.06358 0.04795 98 2S 0.21762 0.17491 0.41158 -0.18180 99 11 H 1S -0.01869 0.00394 -0.06358 -0.04795 100 2S 0.21766 -0.17500 -0.41155 0.18187 101 12 H 1S 0.05468 0.03348 -0.00482 -0.08321 102 2S -0.29997 0.04604 0.07287 -0.13430 103 13 H 1S -0.01388 -0.00441 0.00311 -0.14580 104 2S 0.13793 -0.27348 -0.14870 -0.16921 105 14 H 1S -0.01386 0.00441 -0.00311 0.14580 106 2S 0.13796 0.27346 0.14871 0.16920 107 15 C 1S 0.00628 -0.17834 0.24162 -0.21134 108 2S 0.16547 0.98144 -0.91679 0.15183 109 2PX 0.00816 0.01937 0.00522 -0.08696 110 2PY 0.00338 0.09665 -0.10306 0.04913 111 2PZ -0.01513 -0.02680 0.11075 -0.04973 112 3S -0.34562 1.01632 -3.28344 5.19150 113 3PX -0.09551 0.41281 0.36039 -0.33749 114 3PY -0.12768 -0.07963 1.05928 -1.23541 115 3PZ -0.04673 -0.34439 -0.93880 1.67704 116 4XX -0.07587 -0.72292 0.85736 -0.48343 117 4YY -0.01754 -0.85065 0.97519 -0.67520 118 4ZZ -0.02175 -0.68689 0.83966 -0.56724 119 4XY -0.01694 0.02067 0.00858 -0.00886 120 4XZ -0.01703 0.07022 0.00944 -0.01514 121 4YZ -0.00894 -0.04285 0.04806 -0.04244 122 16 C 1S 0.00635 0.17838 -0.24164 0.21137 123 2S 0.16519 -0.98164 0.91688 -0.15181 124 2PX 0.00812 -0.01937 -0.00523 0.08694 125 2PY -0.00335 0.09665 -0.10307 0.04915 126 2PZ -0.01511 0.02678 -0.11073 0.04972 127 3S -0.34613 -1.01646 3.28357 -5.19175 128 3PX -0.09577 -0.41277 -0.36041 0.33746 129 3PY 0.12755 -0.07957 1.05938 -1.23576 130 3PZ -0.04668 0.34442 0.93859 -1.67689 131 4XX -0.07563 0.72308 -0.85743 0.48345 132 4YY -0.01725 0.85076 -0.97524 0.67524 133 4ZZ -0.02152 0.68704 -0.83974 0.56734 134 4XY 0.01695 0.02065 0.00858 -0.00885 135 4XZ -0.01707 -0.07023 -0.00945 0.01512 136 4YZ 0.00892 -0.04289 0.04809 -0.04245 137 17 C 1S -0.08856 0.00001 -0.00001 -0.00001 138 2S 0.39730 -0.00004 0.00006 0.00001 139 2PX -0.04049 0.00000 0.00000 -0.00001 140 2PY 0.00000 0.01239 -0.02392 0.07388 141 2PZ -0.00768 0.00000 0.00001 -0.00001 142 3S 0.79228 -0.00009 0.00015 0.00005 143 3PX 0.21492 -0.00001 0.00003 0.00005 144 3PY 0.00001 0.15131 -0.07410 0.10253 145 3PZ 0.06638 -0.00002 -0.00002 0.00002 146 4XX -0.33181 0.00003 -0.00005 -0.00001 147 4YY -0.33317 0.00003 -0.00006 -0.00001 148 4ZZ -0.31745 0.00003 -0.00005 -0.00002 149 4XY 0.00000 0.01473 0.01885 0.00688 150 4XZ -0.00223 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00054 -0.02225 0.04354 152 18 H 1S 0.03107 0.03386 0.07909 0.01538 153 2S 0.07588 0.31718 0.14404 -0.19365 154 19 H 1S -0.02597 0.00000 0.00000 0.00000 155 2S -0.23867 0.00003 -0.00002 -0.00004 156 20 H 1S 0.03106 -0.03386 -0.07909 -0.01541 157 2S 0.07580 -0.31715 -0.14410 0.19369 158 21 O 1S 0.02236 0.02128 -0.07048 0.15852 159 2S 0.01389 -0.04390 -0.12992 0.41030 160 2PX -0.00746 0.03174 -0.02760 0.06401 161 2PY -0.01803 -0.02825 0.03199 -0.06991 162 2PZ 0.01783 -0.00969 0.01486 -0.00948 163 3S -0.30003 -0.07592 1.41404 -3.01401 164 3PX 0.05704 0.15160 0.21140 -0.68370 165 3PY 0.08059 -0.00417 -0.18138 0.45741 166 3PZ -0.09213 -0.14392 -0.03799 0.20511 167 4XX 0.09184 0.15347 -0.24684 0.44254 168 4YY 0.09714 0.07901 -0.24807 0.51718 169 4ZZ 0.06797 0.10310 -0.25748 0.55317 170 4XY 0.02037 -0.06397 0.02901 0.03262 171 4XZ -0.02573 -0.09105 0.09141 0.00222 172 4YZ -0.01582 0.05792 -0.02231 0.00447 173 22 O 1S 0.02238 -0.02129 0.07049 -0.15851 174 2S 0.01395 0.04388 0.12994 -0.41029 175 2PX -0.00745 -0.03174 0.02760 -0.06401 176 2PY 0.01804 -0.02826 0.03199 -0.06990 177 2PZ 0.01783 0.00970 -0.01487 0.00949 178 3S -0.30038 0.07616 -1.41428 3.01392 179 3PX 0.05694 -0.15161 -0.21143 0.68372 180 3PY -0.08066 -0.00410 -0.18138 0.45736 181 3PZ -0.09204 0.14393 0.03802 -0.20517 182 4XX 0.09189 -0.15355 0.24689 -0.44252 183 4YY 0.09723 -0.07905 0.24813 -0.51715 184 4ZZ 0.06804 -0.10317 0.25754 -0.55315 185 4XY -0.02040 -0.06396 0.02899 0.03262 186 4XZ -0.02568 0.09107 -0.09141 -0.00222 187 4YZ 0.01584 0.05792 -0.02232 0.00448 188 23 H 1S 0.02024 0.00000 0.00000 0.00000 189 2S -0.02663 0.00001 -0.00001 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.06213 0.32496 3 2PX -0.00133 -0.00226 0.36896 4 2PY -0.00053 -0.00162 0.00011 0.41335 5 2PZ -0.00083 0.00777 -0.03332 0.00266 0.39023 6 3S -0.16067 0.24765 0.01951 -0.01122 -0.02946 7 3PX -0.00664 0.02275 0.18141 0.01273 0.07522 8 3PY -0.00378 0.01621 0.01322 0.13842 0.02578 9 3PZ 0.00494 -0.01459 0.05969 0.00573 0.16792 10 4XX -0.01431 -0.00947 -0.00801 0.00593 -0.00344 11 4YY -0.01700 -0.00308 0.00427 -0.01307 -0.00039 12 4ZZ -0.01612 -0.00535 0.00689 0.01026 -0.00257 13 4XY -0.00088 0.00123 0.00498 -0.00025 -0.01075 14 4XZ 0.00455 -0.00944 -0.00068 -0.00920 0.00219 15 4YZ 0.00203 -0.00342 -0.00949 -0.00195 0.01031 16 2 C 1S 0.01672 -0.03254 -0.00479 0.07797 -0.00360 17 2S -0.03254 0.05577 0.01027 -0.16058 0.00093 18 2PX -0.00479 0.01029 0.11575 -0.00851 0.08835 19 2PY -0.07797 0.16058 0.00848 -0.31236 0.00042 20 2PZ -0.00359 0.00090 0.08835 -0.00037 0.08703 21 3S -0.00468 0.03451 0.00798 -0.12660 0.05754 22 3PX -0.00094 -0.00532 0.08532 -0.01487 0.03725 23 3PY -0.01400 0.04349 0.01551 -0.09114 0.01192 24 3PZ -0.00371 0.00939 0.04786 0.01856 0.07391 25 4XX 0.00249 -0.00552 -0.00010 0.00873 -0.00017 26 4YY -0.00695 0.01218 -0.00108 -0.00580 0.00050 27 4ZZ 0.00269 -0.00612 -0.00091 0.00925 -0.00155 28 4XY -0.00016 -0.00021 0.01297 0.00146 0.00018 29 4XZ -0.00058 0.00150 0.00061 -0.00312 -0.00043 30 4YZ 0.00018 0.00010 -0.00005 0.00022 0.01358 31 3 C 1S -0.00340 0.00831 -0.00083 -0.01224 0.00587 32 2S 0.00823 -0.01879 0.00174 0.03290 -0.01501 33 2PX 0.00832 -0.02655 -0.00638 0.03169 -0.02711 34 2PY 0.01167 -0.02675 0.00246 0.03373 -0.00710 35 2PZ -0.00446 0.01369 -0.02038 -0.01505 -0.00551 36 3S 0.00597 -0.02038 0.03769 0.02416 -0.04545 37 3PX 0.00436 -0.01394 -0.00491 0.01849 -0.03621 38 3PY 0.00283 -0.01068 0.00152 -0.00564 -0.01117 39 3PZ -0.00411 0.00852 -0.03958 -0.02545 -0.01414 40 4XX 0.00055 -0.00122 0.00654 0.00245 0.00490 41 4YY -0.00184 0.00439 -0.00163 -0.00978 0.00043 42 4ZZ 0.00071 -0.00116 -0.00388 0.00241 -0.00350 43 4XY -0.00099 0.00185 0.00106 -0.00569 0.00147 44 4XZ -0.00063 0.00122 0.00247 -0.00138 0.00179 45 4YZ 0.00075 -0.00145 0.00231 0.00452 0.00111 46 4 C 1S -0.00267 0.00503 -0.00128 -0.00375 0.00577 47 2S 0.00479 -0.00883 -0.00214 0.00681 -0.01508 48 2PX 0.00207 -0.00443 -0.00674 0.00762 -0.00880 49 2PY 0.00390 -0.00856 0.02849 -0.01161 -0.00380 50 2PZ -0.00787 0.01255 0.01133 -0.02367 0.02038 51 3S 0.01324 -0.02297 0.02356 0.03017 -0.00946 52 3PX 0.00105 -0.00171 -0.00051 0.00182 -0.00166 53 3PY 0.00348 -0.00737 0.02761 -0.00891 0.00192 54 3PZ -0.00485 0.00736 0.00614 -0.02432 0.00453 55 4XX -0.00029 0.00034 0.00037 0.00022 0.00077 56 4YY -0.00010 0.00024 -0.00061 -0.00192 -0.00177 57 4ZZ 0.00024 -0.00041 -0.00010 0.00197 0.00059 58 4XY 0.00007 -0.00035 0.00023 -0.00100 -0.00059 59 4XZ -0.00019 0.00044 0.00102 -0.00088 0.00064 60 4YZ -0.00020 0.00081 -0.00129 0.00015 0.00008 61 5 C 1S -0.00301 0.00562 -0.00514 0.00155 0.01145 62 2S 0.00650 -0.01506 0.01443 -0.00592 -0.02805 63 2PX 0.00839 -0.02186 -0.00070 -0.01088 -0.03289 64 2PY 0.00131 -0.00318 0.00228 0.00421 -0.00689 65 2PZ -0.01208 0.03132 -0.04903 0.00703 0.02308 66 3S 0.00759 -0.01648 -0.00176 0.01090 -0.07811 67 3PX 0.00454 -0.00903 -0.00130 -0.00744 -0.01496 68 3PY 0.00411 -0.00872 0.00734 0.00450 -0.02096 69 3PZ -0.00802 0.01863 -0.04076 -0.00837 0.02260 70 4XX -0.00114 0.00235 0.00086 0.00219 0.00525 71 4YY 0.00068 -0.00152 0.00310 -0.00171 -0.00200 72 4ZZ -0.00030 0.00017 -0.00630 0.00096 -0.00132 73 4XY 0.00024 -0.00073 0.00134 0.00013 0.00012 74 4XZ 0.00130 -0.00293 -0.00157 -0.00304 -0.00928 75 4YZ -0.00054 0.00141 -0.00384 0.00173 0.00056 76 6 C 1S 0.01788 -0.03602 0.05991 -0.03621 -0.04301 77 2S -0.03384 0.06176 -0.12165 0.07536 0.08348 78 2PX -0.05514 0.11748 0.00711 0.13526 0.24256 79 2PY 0.03906 -0.07546 0.13786 -0.05075 -0.06404 80 2PZ 0.04364 -0.08981 0.21172 -0.08013 -0.01517 81 3S -0.00917 0.03347 -0.13110 0.05001 0.09079 82 3PX -0.01230 0.03508 0.04975 0.06232 0.12906 83 3PY 0.00984 -0.02573 0.05357 -0.00540 -0.02376 84 3PZ 0.00436 -0.01208 0.09569 -0.03267 0.02875 85 4XX -0.00196 0.00317 0.01090 0.00515 0.00700 86 4YY 0.00153 -0.00338 0.00154 -0.01234 -0.00144 87 4ZZ 0.00017 -0.00118 -0.00180 0.00099 -0.01328 88 4XY 0.00334 -0.00665 0.00345 0.00259 -0.00806 89 4XZ 0.00415 -0.00766 0.00321 -0.00661 -0.00046 90 4YZ -0.00299 0.00599 -0.00806 -0.00166 0.00179 91 7 H 1S -0.06016 0.11224 0.13264 0.13074 -0.18750 92 2S -0.01303 0.02496 0.12150 0.11783 -0.18088 93 8 H 1S 0.01228 -0.02562 -0.01875 0.04294 0.01318 94 2S 0.01464 -0.02568 -0.03388 0.08633 0.03936 95 9 H 1S -0.00849 0.01865 -0.00146 -0.03521 0.00130 96 2S -0.01195 0.02528 -0.01056 -0.06878 0.00305 97 10 H 1S -0.00059 0.00017 -0.00193 -0.00229 -0.00060 98 2S -0.00092 -0.00024 -0.00532 -0.00698 -0.00760 99 11 H 1S -0.00759 0.01927 -0.00234 0.01533 0.03244 100 2S -0.01116 0.02904 0.00205 0.02105 0.07096 101 12 H 1S 0.01211 -0.02454 0.02455 -0.03576 -0.01201 102 2S 0.01361 -0.02471 0.04780 -0.07142 -0.01045 103 13 H 1S 0.00158 -0.00347 -0.02933 -0.00309 -0.02866 104 2S 0.00142 -0.00405 -0.02929 0.00013 -0.02535 105 14 H 1S -0.00137 0.00184 0.00285 0.00018 0.00657 106 2S -0.00228 0.00336 0.01502 0.00379 0.01956 107 15 C 1S -0.00178 0.00269 -0.00919 -0.00007 -0.00379 108 2S 0.00265 -0.00452 0.02100 -0.00007 0.01059 109 2PX 0.00503 -0.01913 0.03137 0.00231 0.00561 110 2PY 0.00170 -0.00504 0.01828 0.00155 0.01159 111 2PZ 0.00224 -0.00609 0.00581 0.00213 -0.00874 112 3S 0.00362 -0.01131 0.05396 -0.00009 0.02764 113 3PX 0.00660 -0.01009 0.00585 0.00333 -0.00107 114 3PY 0.00256 -0.00680 0.01975 -0.00114 0.01112 115 3PZ 0.00154 -0.01149 0.02471 0.00222 -0.00968 116 4XX -0.00079 0.00083 -0.00598 -0.00039 -0.00412 117 4YY -0.00013 -0.00023 0.00212 -0.00021 0.00109 118 4ZZ -0.00029 0.00012 0.00135 -0.00021 0.00082 119 4XY 0.00016 -0.00026 -0.00434 -0.00101 -0.00386 120 4XZ 0.00048 -0.00093 -0.00196 -0.00047 -0.00187 121 4YZ -0.00029 0.00044 -0.00517 -0.00091 -0.00430 122 16 C 1S -0.00069 0.00137 -0.01090 -0.00262 -0.00738 123 2S 0.00058 -0.00173 0.02273 0.00401 0.01701 124 2PX 0.00297 -0.00820 0.07781 0.01577 0.05629 125 2PY 0.00009 0.00136 -0.01163 -0.00430 -0.01176 126 2PZ 0.00128 -0.00391 0.05906 0.01022 0.04327 127 3S 0.00390 -0.00677 0.05258 0.01291 0.03694 128 3PX 0.00129 -0.00638 0.05986 0.01205 0.04003 129 3PY 0.00151 -0.00183 -0.02887 -0.00198 -0.02421 130 3PZ 0.00188 -0.00093 0.04678 0.01428 0.04462 131 4XX -0.00022 0.00029 -0.00077 -0.00019 0.00000 132 4YY -0.00006 0.00020 0.00040 -0.00036 0.00041 133 4ZZ -0.00029 0.00039 -0.00168 -0.00028 -0.00081 134 4XY 0.00007 -0.00073 0.00112 0.00003 -0.00003 135 4XZ 0.00015 -0.00017 0.00113 0.00034 0.00071 136 4YZ 0.00021 -0.00063 0.00166 0.00047 0.00061 137 17 C 1S -0.00034 0.00050 -0.00186 0.00057 -0.00048 138 2S 0.00067 -0.00179 0.00525 -0.00021 0.00168 139 2PX 0.00089 -0.00226 0.00498 -0.00063 0.00144 140 2PY 0.00109 -0.00156 0.00103 -0.00156 -0.00201 141 2PZ 0.00031 0.00003 -0.00697 -0.00135 -0.00801 142 3S 0.00165 -0.00332 0.01103 -0.00436 0.00235 143 3PX -0.00030 0.00055 0.00236 -0.00139 0.00356 144 3PY 0.00028 -0.00057 0.00141 -0.00024 0.00166 145 3PZ -0.00027 0.00123 -0.01150 -0.00190 -0.00958 146 4XX -0.00023 0.00067 -0.00161 0.00012 -0.00048 147 4YY 0.00009 -0.00031 0.00023 -0.00001 0.00004 148 4ZZ 0.00007 -0.00029 0.00126 0.00012 0.00031 149 4XY -0.00002 0.00031 0.00120 0.00028 0.00135 150 4XZ 0.00002 -0.00015 0.00061 0.00025 0.00047 151 4YZ -0.00011 0.00011 0.00132 0.00029 0.00148 152 18 H 1S 0.00040 -0.00107 -0.00591 0.00079 -0.00432 153 2S 0.00059 -0.00059 -0.02537 0.00061 -0.01694 154 19 H 1S 0.00063 -0.00138 0.00487 0.00007 0.00085 155 2S 0.00066 -0.00226 0.01323 0.00430 0.00872 156 20 H 1S 0.00083 -0.00296 0.02683 0.00212 0.02058 157 2S 0.00005 -0.00132 0.01967 0.00411 0.00494 158 21 O 1S 0.00025 -0.00140 0.00322 -0.00047 0.00086 159 2S -0.00129 0.00318 -0.00263 0.00153 0.00027 160 2PX -0.00317 0.01246 -0.00852 0.00184 0.00690 161 2PY -0.00082 -0.00223 0.00005 0.00069 0.00066 162 2PZ -0.00062 0.00105 -0.00172 -0.00194 0.00447 163 3S 0.00114 0.00790 -0.03872 0.00182 -0.01427 164 3PX -0.00189 0.01050 -0.01370 0.00021 0.00372 165 3PY -0.00093 -0.00179 0.00430 0.00012 0.00181 166 3PZ -0.00173 0.00208 0.00206 -0.00177 0.00527 167 4XX -0.00008 -0.00055 0.00230 0.00019 0.00099 168 4YY -0.00033 -0.00005 0.00142 0.00003 0.00070 169 4ZZ -0.00035 0.00000 0.00131 0.00040 0.00115 170 4XY 0.00003 -0.00064 0.00059 -0.00017 -0.00032 171 4XZ -0.00017 -0.00006 0.00018 -0.00001 -0.00009 172 4YZ 0.00007 0.00021 -0.00132 -0.00016 -0.00089 173 22 O 1S 0.00003 0.00038 0.00239 0.00041 0.00198 174 2S 0.00010 -0.00105 -0.00426 -0.00032 -0.00298 175 2PX -0.00146 0.00392 -0.04302 -0.00710 -0.03014 176 2PY -0.00082 -0.00067 0.00102 -0.00082 0.00199 177 2PZ -0.00083 0.00296 -0.03259 -0.00412 -0.02205 178 3S -0.00062 -0.00217 -0.01711 -0.00387 -0.01807 179 3PX -0.00134 0.00261 -0.03878 -0.00824 -0.03032 180 3PY -0.00076 -0.00013 0.00031 -0.00031 0.00156 181 3PZ -0.00103 0.00346 -0.03012 -0.00421 -0.01983 182 4XX 0.00009 -0.00010 0.00275 0.00069 0.00236 183 4YY 0.00004 0.00005 0.00045 0.00012 0.00073 184 4ZZ 0.00015 -0.00011 -0.00128 0.00009 -0.00096 185 4XY -0.00003 0.00009 -0.00141 -0.00026 -0.00123 186 4XZ -0.00002 0.00004 0.00042 0.00002 0.00035 187 4YZ 0.00002 -0.00009 -0.00003 0.00013 -0.00002 188 23 H 1S -0.00094 0.00273 -0.00763 -0.00023 -0.00253 189 2S -0.00199 0.00547 -0.01684 -0.00112 -0.00555 6 7 8 9 10 6 3S 0.25010 7 3PX 0.00529 0.11999 8 3PY -0.00772 0.02131 0.06237 9 3PZ -0.01272 0.06577 0.01395 0.09329 10 4XX -0.00562 -0.00526 -0.00006 -0.00248 0.00092 11 4YY -0.00311 0.00157 -0.00297 0.00079 -0.00023 12 4ZZ -0.00246 0.00264 0.00301 0.00046 0.00022 13 4XY 0.00261 -0.00016 0.00037 -0.00330 -0.00019 14 4XZ -0.00814 -0.00040 -0.00261 0.00111 0.00007 15 4YZ -0.00706 -0.00159 0.00072 0.00212 -0.00003 16 2 C 1S -0.00467 -0.00094 0.01400 -0.00371 0.00249 17 2S 0.03450 -0.00532 -0.04348 0.00940 -0.00552 18 2PX 0.00799 0.08532 -0.01552 0.04785 -0.00010 19 2PY 0.12660 0.01486 -0.09114 -0.01854 -0.00873 20 2PZ 0.05752 0.03725 -0.01190 0.07392 -0.00017 21 3S -0.01750 0.01592 -0.01404 0.02529 -0.00630 22 3PX 0.01591 0.04729 -0.01987 0.03344 0.00086 23 3PY 0.01404 0.01987 -0.01363 -0.00058 -0.00383 24 3PZ 0.02529 0.03343 0.00058 0.04481 0.00015 25 4XX -0.00630 0.00086 0.00383 0.00015 0.00022 26 4YY 0.01205 0.00009 -0.00269 -0.00090 -0.00029 27 4ZZ -0.00574 -0.00114 0.00259 -0.00106 0.00036 28 4XY 0.00225 0.00623 0.00083 0.00341 -0.00031 29 4XZ 0.00359 0.00029 -0.00186 -0.00022 0.00000 30 4YZ -0.00428 0.00435 0.00192 0.00545 -0.00020 31 3 C 1S -0.00303 0.00672 -0.00510 -0.00511 0.00018 32 2S -0.01977 -0.00622 0.01885 -0.00130 -0.00040 33 2PX 0.05034 -0.04989 -0.02123 0.00966 0.00314 34 2PY -0.09132 0.00085 0.05079 0.00106 -0.00096 35 2PZ -0.01050 -0.00961 -0.00766 -0.02947 0.00187 36 3S -0.00894 0.00720 0.01228 -0.00387 0.00001 37 3PX 0.03723 -0.03354 -0.01960 -0.00655 0.00305 38 3PY -0.02368 -0.00135 0.00591 -0.00062 0.00037 39 3PZ 0.01302 -0.03089 -0.01855 -0.02248 0.00162 40 4XX -0.00039 0.00409 0.00039 0.00388 0.00008 41 4YY 0.00672 -0.00057 -0.00498 -0.00061 -0.00015 42 4ZZ -0.00419 -0.00209 0.00246 -0.00267 0.00001 43 4XY 0.00341 -0.00024 -0.00201 0.00151 -0.00021 44 4XZ 0.00159 0.00231 -0.00038 0.00107 -0.00001 45 4YZ -0.00237 0.00190 0.00139 0.00022 0.00008 46 4 C 1S 0.01091 -0.00010 -0.00349 0.00343 0.00000 47 2S -0.02105 -0.00217 0.00597 -0.00990 0.00002 48 2PX -0.01309 -0.00581 0.01725 -0.00097 -0.00032 49 2PY -0.01905 0.01994 -0.00708 0.00332 -0.00082 50 2PZ 0.07872 -0.00221 -0.02449 0.03398 -0.00066 51 3S -0.06110 0.01893 0.02945 -0.00436 -0.00151 52 3PX -0.00819 -0.00075 0.00912 0.00003 -0.00052 53 3PY -0.01690 0.01748 -0.00055 0.00540 -0.00108 54 3PZ 0.04098 -0.00211 -0.01698 0.01557 -0.00033 55 4XX 0.00343 -0.00067 -0.00109 0.00115 0.00006 56 4YY 0.00111 -0.00062 -0.00183 -0.00139 0.00004 57 4ZZ -0.00283 0.00075 0.00254 0.00033 -0.00006 58 4XY -0.00078 0.00013 -0.00123 -0.00081 -0.00002 59 4XZ 0.00000 0.00164 0.00060 0.00082 -0.00009 60 4YZ -0.00127 0.00001 0.00086 -0.00131 -0.00003 61 5 C 1S 0.00523 -0.00086 0.00403 0.00806 -0.00046 62 2S -0.00899 -0.00033 -0.00849 -0.01522 0.00036 63 2PX -0.02770 -0.00836 -0.02936 -0.02849 0.00027 64 2PY 0.00917 -0.00778 0.00647 -0.00236 0.00009 65 2PZ 0.00220 -0.01027 0.03196 -0.00729 -0.00133 66 3S 0.01673 -0.02532 -0.02144 -0.03850 0.00276 67 3PX -0.00631 -0.00640 -0.01540 -0.01190 0.00006 68 3PY -0.01092 -0.00283 0.00708 -0.00932 -0.00007 69 3PZ -0.00609 -0.00785 0.01122 -0.00484 -0.00042 70 4XX 0.00156 0.00185 0.00296 0.00260 -0.00019 71 4YY -0.00276 0.00146 0.00003 -0.00033 -0.00015 72 4ZZ 0.00089 -0.00367 -0.00188 -0.00192 0.00036 73 4XY -0.00124 0.00085 -0.00104 -0.00037 -0.00004 74 4XZ -0.00203 -0.00284 -0.00236 -0.00494 0.00027 75 4YZ -0.00073 -0.00128 0.00183 -0.00127 0.00005 76 6 C 1S 0.01167 0.00739 -0.00604 0.00475 -0.00160 77 2S 0.01681 -0.03362 0.00949 0.00613 0.00278 78 2PX 0.04582 0.07527 0.09236 0.09986 -0.00836 79 2PY -0.10482 0.06145 0.00967 -0.00562 -0.00424 80 2PZ -0.05016 0.08997 -0.03206 0.03875 -0.00521 81 3S -0.02631 -0.02878 0.00108 0.00198 0.00396 82 3PX -0.00784 0.06573 0.05178 0.06092 -0.00568 83 3PY -0.01880 0.01760 0.00218 0.00261 -0.00159 84 3PZ -0.00661 0.05087 0.00022 0.03335 -0.00483 85 4XX 0.00431 0.00751 0.00330 0.00592 -0.00025 86 4YY -0.00596 0.00072 -0.00312 -0.00082 -0.00024 87 4ZZ 0.00227 -0.00471 -0.00133 -0.00632 0.00025 88 4XY -0.00401 -0.00042 -0.00006 -0.00233 0.00028 89 4XZ -0.00598 0.00115 -0.00283 0.00064 0.00010 90 4YZ 0.00437 -0.00323 0.00034 -0.00096 -0.00001 91 7 H 1S 0.11509 0.03242 0.03911 -0.05972 -0.00192 92 2S 0.05423 0.01789 0.02558 -0.05145 0.00069 93 8 H 1S -0.06038 0.00249 0.01989 -0.00279 0.00081 94 2S -0.06760 0.00572 0.03824 0.00225 0.00160 95 9 H 1S 0.05609 -0.00089 -0.03258 -0.00069 -0.00029 96 2S 0.06423 -0.00666 -0.04800 -0.00210 -0.00007 97 10 H 1S 0.01949 -0.00704 -0.01408 0.00038 0.00055 98 2S 0.02802 -0.01615 -0.02154 -0.00396 0.00080 99 11 H 1S 0.01770 0.00668 0.02873 0.01867 -0.00089 100 2S 0.02303 0.01668 0.03781 0.03878 -0.00252 101 12 H 1S -0.06200 0.01712 -0.00230 -0.00667 -0.00145 102 2S -0.05922 0.02896 -0.00593 -0.00121 -0.00308 103 13 H 1S -0.01230 -0.01935 -0.00436 -0.03019 0.00081 104 2S -0.01121 -0.01789 -0.00456 -0.02564 0.00164 105 14 H 1S 0.02056 -0.00050 0.00488 0.01533 -0.00054 106 2S 0.01848 0.01192 0.00768 0.02316 -0.00055 107 15 C 1S 0.00660 -0.00950 0.00149 -0.00354 -0.00071 108 2S -0.01526 0.02241 -0.00030 0.00661 0.00088 109 2PX 0.01134 0.02166 -0.01372 0.02091 0.00527 110 2PY -0.00914 0.01859 -0.00229 0.01558 0.00107 111 2PZ -0.00463 0.01002 -0.00721 0.00056 0.00439 112 3S -0.00266 0.04286 -0.01053 0.02490 0.00169 113 3PX 0.00190 0.00789 -0.00921 0.00564 0.00394 114 3PY -0.00725 0.01495 -0.00065 0.01187 0.00085 115 3PZ 0.00411 0.01273 -0.00996 0.00642 0.00308 116 4XX -0.00147 -0.00315 -0.00123 -0.00385 0.00026 117 4YY 0.00113 0.00074 0.00027 0.00119 -0.00010 118 4ZZ 0.00123 0.00018 0.00052 0.00131 -0.00016 119 4XY 0.00143 -0.00423 -0.00158 -0.00242 0.00005 120 4XZ 0.00108 -0.00206 -0.00124 -0.00098 0.00017 121 4YZ 0.00187 -0.00491 -0.00049 -0.00297 0.00001 122 16 C 1S 0.00207 -0.00808 -0.00240 -0.00514 -0.00017 123 2S 0.00404 0.01433 0.00315 0.01321 0.00011 124 2PX -0.03491 0.07599 0.02114 0.03844 0.00104 125 2PY 0.00095 -0.01105 0.00158 -0.01328 -0.00105 126 2PZ -0.02183 0.05768 0.01044 0.03310 0.00011 127 3S -0.01672 0.04060 0.01633 0.02604 0.00024 128 3PX -0.01873 0.05287 0.01493 0.03146 -0.00003 129 3PY -0.00030 -0.02555 0.00055 -0.01794 -0.00019 130 3PZ -0.02369 0.04984 0.01446 0.02775 -0.00002 131 4XX -0.00099 0.00035 0.00038 0.00045 -0.00005 132 4YY -0.00034 0.00066 -0.00015 -0.00027 0.00002 133 4ZZ 0.00145 -0.00195 -0.00056 -0.00077 -0.00002 134 4XY 0.00062 0.00072 -0.00100 0.00075 0.00027 135 4XZ -0.00230 0.00173 0.00120 -0.00001 -0.00005 136 4YZ -0.00015 0.00124 -0.00023 0.00098 0.00026 137 17 C 1S 0.00279 -0.00243 0.00033 -0.00011 -0.00014 138 2S -0.00557 0.00496 -0.00172 0.00179 0.00027 139 2PX -0.01184 0.00676 -0.00378 0.00029 0.00038 140 2PY -0.00972 0.00403 -0.00216 -0.00347 0.00025 141 2PZ -0.00517 -0.00459 -0.00088 -0.00842 -0.00017 142 3S -0.00761 0.00955 -0.00351 0.00353 0.00052 143 3PX -0.00088 0.00233 -0.00134 0.00239 0.00000 144 3PY 0.00171 0.00067 -0.00043 0.00242 -0.00004 145 3PZ 0.00308 -0.01173 -0.00035 -0.00790 -0.00057 146 4XX 0.00205 -0.00194 0.00033 -0.00015 -0.00011 147 4YY 0.00078 -0.00019 0.00022 0.00015 0.00000 148 4ZZ -0.00281 0.00202 -0.00042 -0.00013 0.00010 149 4XY -0.00118 0.00160 0.00109 0.00084 -0.00006 150 4XZ 0.00047 0.00030 0.00028 0.00039 0.00001 151 4YZ 0.00189 0.00040 0.00074 0.00206 -0.00009 152 18 H 1S 0.00813 -0.00940 -0.00345 -0.00179 0.00094 153 2S 0.00618 -0.02184 -0.00528 -0.01228 0.00117 154 19 H 1S -0.01205 0.00794 -0.00186 -0.00143 0.00039 155 2S -0.01735 0.01859 -0.00056 0.00369 0.00096 156 20 H 1S -0.00649 0.02164 0.00339 0.01689 -0.00102 157 2S -0.00200 0.01156 0.00512 0.00920 -0.00140 158 21 O 1S 0.00079 0.00142 -0.00426 0.00192 0.00007 159 2S -0.00745 0.00210 0.00989 -0.00330 -0.00017 160 2PX 0.01265 -0.00816 0.01628 0.00863 -0.00236 161 2PY 0.03844 -0.01578 0.00469 0.01122 -0.00047 162 2PZ 0.04571 -0.02053 0.00926 0.01854 -0.00184 163 3S 0.00169 -0.02451 0.01278 -0.01832 -0.00011 164 3PX 0.01066 -0.01123 0.01247 0.00387 -0.00200 165 3PY 0.02536 -0.00767 0.00281 0.00921 -0.00036 166 3PZ 0.03136 -0.01283 0.00865 0.01390 -0.00202 167 4XX 0.00069 0.00147 -0.00013 0.00155 0.00013 168 4YY -0.00216 0.00173 -0.00044 0.00007 0.00000 169 4ZZ -0.00044 0.00103 0.00032 0.00067 -0.00012 170 4XY 0.00004 0.00020 -0.00066 -0.00002 0.00009 171 4XZ 0.00101 -0.00032 -0.00012 0.00034 0.00002 172 4YZ -0.00163 -0.00030 -0.00037 -0.00151 0.00002 173 22 O 1S -0.00544 0.00315 0.00232 0.00044 0.00000 174 2S 0.01365 -0.00674 -0.00621 0.00084 0.00009 175 2PX 0.02271 -0.04386 -0.01548 -0.02318 -0.00031 176 2PY 0.01674 -0.00767 -0.00397 0.01234 -0.00001 177 2PZ 0.01045 -0.03158 -0.00332 -0.02613 -0.00068 178 3S 0.01897 -0.01955 -0.00642 -0.00832 -0.00044 179 3PX 0.01852 -0.03920 -0.01308 -0.02231 -0.00021 180 3PY 0.01304 -0.00583 -0.00227 0.00875 -0.00012 181 3PZ 0.01211 -0.02958 -0.00471 -0.02175 -0.00053 182 4XX -0.00048 0.00241 0.00063 0.00160 0.00002 183 4YY 0.00033 0.00017 -0.00018 0.00088 0.00002 184 4ZZ -0.00012 -0.00105 -0.00029 -0.00081 0.00007 185 4XY 0.00098 -0.00170 -0.00061 -0.00083 -0.00003 186 4XZ -0.00059 0.00058 0.00016 0.00001 -0.00001 187 4YZ -0.00005 -0.00005 -0.00005 -0.00032 0.00003 188 23 H 1S 0.01090 -0.00930 0.00200 -0.00085 -0.00050 189 2S 0.01796 -0.01862 0.00258 -0.00355 -0.00101 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00019 0.00089 13 4XY 0.00000 0.00032 0.00095 14 4XZ 0.00048 -0.00026 -0.00017 0.00067 15 4YZ 0.00014 -0.00011 -0.00042 0.00028 0.00117 16 2 C 1S -0.00695 0.00269 0.00016 -0.00058 -0.00018 17 2S 0.01218 -0.00612 0.00021 0.00150 -0.00010 18 2PX -0.00108 -0.00091 -0.01297 0.00061 0.00005 19 2PY 0.00580 -0.00925 0.00146 0.00312 0.00021 20 2PZ 0.00050 -0.00154 -0.00018 -0.00043 -0.01358 21 3S 0.01205 -0.00574 -0.00225 0.00359 0.00428 22 3PX 0.00009 -0.00114 -0.00623 0.00029 -0.00435 23 3PY 0.00269 -0.00259 0.00083 0.00186 0.00192 24 3PZ -0.00090 -0.00105 -0.00341 -0.00022 -0.00545 25 4XX -0.00029 0.00036 0.00031 0.00000 0.00020 26 4YY -0.00016 -0.00028 -0.00013 -0.00023 -0.00009 27 4ZZ -0.00028 0.00033 -0.00028 -0.00005 0.00003 28 4XY 0.00013 0.00028 0.00043 -0.00005 -0.00050 29 4XZ -0.00023 -0.00005 0.00005 0.00004 -0.00011 30 4YZ 0.00009 -0.00003 -0.00050 0.00011 0.00081 31 3 C 1S -0.00096 -0.00025 -0.00180 0.00008 0.00116 32 2S 0.00214 0.00080 0.00376 -0.00016 -0.00224 33 2PX 0.00147 -0.00075 -0.00179 -0.00173 -0.01077 34 2PY 0.00421 0.00076 0.00591 0.00001 -0.00219 35 2PZ -0.00324 -0.00147 -0.00819 0.00049 -0.00079 36 3S 0.00135 0.00112 0.00563 -0.00037 -0.00433 37 3PX -0.00079 -0.00046 -0.00236 -0.00133 -0.00703 38 3PY 0.00088 -0.00001 0.00276 -0.00020 -0.00146 39 3PZ -0.00087 -0.00208 -0.00456 0.00042 -0.00175 40 4XX 0.00005 -0.00004 -0.00039 0.00001 -0.00032 41 4YY -0.00003 -0.00027 -0.00013 0.00009 0.00012 42 4ZZ -0.00001 0.00015 0.00015 0.00001 0.00047 43 4XY 0.00031 -0.00018 0.00009 0.00005 -0.00023 44 4XZ -0.00021 -0.00003 -0.00008 0.00004 0.00001 45 4YZ -0.00023 0.00018 -0.00029 -0.00004 0.00003 46 4 C 1S -0.00020 -0.00037 0.00004 -0.00009 -0.00021 47 2S 0.00036 0.00057 -0.00040 0.00017 0.00066 48 2PX -0.00065 0.00085 0.00037 -0.00006 0.00122 49 2PY 0.00190 -0.00047 -0.00034 0.00073 -0.00083 50 2PZ 0.00059 -0.00074 0.00159 0.00000 -0.00020 51 3S 0.00205 0.00193 0.00050 0.00079 0.00335 52 3PX 0.00004 0.00043 0.00021 0.00014 0.00073 53 3PY 0.00223 -0.00055 -0.00015 0.00102 -0.00066 54 3PZ 0.00057 -0.00068 0.00145 0.00003 -0.00060 55 4XX 0.00000 -0.00005 -0.00006 -0.00003 -0.00020 56 4YY -0.00008 0.00000 -0.00012 -0.00001 0.00000 57 4ZZ 0.00004 0.00005 0.00026 0.00002 0.00013 58 4XY 0.00002 0.00008 0.00008 -0.00002 0.00000 59 4XZ -0.00005 0.00005 0.00014 0.00004 0.00038 60 4YZ 0.00008 -0.00019 -0.00027 0.00018 0.00006 61 5 C 1S 0.00081 -0.00156 -0.00079 0.00073 0.00027 62 2S -0.00158 0.00302 0.00173 -0.00157 -0.00069 63 2PX -0.00138 0.00377 0.00102 -0.00129 -0.00015 64 2PY -0.00124 0.00210 0.00250 -0.00115 0.00024 65 2PZ 0.00397 -0.00733 -0.00401 0.00608 0.00074 66 3S -0.00435 0.00350 0.00172 -0.00278 -0.00357 67 3PX -0.00070 0.00170 0.00039 -0.00059 -0.00016 68 3PY 0.00008 0.00119 0.00209 -0.00025 -0.00024 69 3PZ 0.00203 -0.00435 -0.00270 0.00305 0.00127 70 4XX 0.00007 -0.00013 -0.00006 0.00013 0.00012 71 4YY 0.00035 -0.00005 0.00000 0.00017 0.00008 72 4ZZ -0.00033 0.00002 -0.00010 -0.00024 -0.00004 73 4XY 0.00002 0.00015 0.00001 -0.00004 0.00002 74 4XZ 0.00010 -0.00019 -0.00001 0.00023 -0.00032 75 4YZ -0.00011 -0.00019 -0.00008 0.00012 -0.00005 76 6 C 1S 0.00118 -0.00024 0.00373 0.00330 -0.00332 77 2S -0.00344 0.00008 -0.00671 -0.00637 0.00626 78 2PX -0.00219 0.00219 -0.00235 -0.00296 0.00857 79 2PY 0.01331 -0.00190 -0.00163 0.00724 0.00162 80 2PZ 0.00246 0.01017 0.00838 -0.00074 -0.00096 81 3S -0.00287 -0.00161 -0.00854 -0.00402 0.00762 82 3PX 0.00025 0.00269 0.00001 -0.00054 0.00548 83 3PY 0.00408 0.00056 -0.00027 0.00162 0.00013 84 3PZ 0.00198 0.00448 0.00455 -0.00042 0.00162 85 4XX -0.00020 0.00012 0.00005 -0.00004 -0.00034 86 4YY 0.00096 -0.00047 -0.00024 0.00056 0.00029 87 4ZZ -0.00037 0.00030 0.00056 -0.00018 -0.00043 88 4XY -0.00009 0.00028 0.00027 0.00003 -0.00026 89 4XZ 0.00031 -0.00010 -0.00010 0.00045 -0.00003 90 4YZ -0.00002 -0.00044 -0.00010 0.00005 0.00013 91 7 H 1S -0.00407 0.00551 0.00785 -0.00828 -0.01087 92 2S -0.00362 0.00647 0.00774 -0.00608 -0.01062 93 8 H 1S 0.00186 0.00079 -0.00512 0.00002 0.00716 94 2S -0.00151 0.00192 -0.00529 -0.00049 0.00783 95 9 H 1S -0.00127 -0.00082 -0.00167 0.00027 0.00090 96 2S -0.00118 -0.00192 -0.00249 0.00048 0.00055 97 10 H 1S 0.00013 -0.00008 0.00000 -0.00035 -0.00131 98 2S 0.00006 -0.00013 -0.00028 -0.00060 -0.00304 99 11 H 1S 0.00033 -0.00156 -0.00015 0.00073 0.00083 100 2S 0.00077 -0.00124 -0.00046 0.00081 0.00265 101 12 H 1S 0.00806 -0.00273 -0.00411 0.00313 0.00349 102 2S 0.00889 -0.00329 -0.00215 0.00474 0.00262 103 13 H 1S -0.00014 -0.00072 -0.00062 0.00133 -0.00077 104 2S -0.00013 -0.00169 -0.00141 0.00151 -0.00146 105 14 H 1S -0.00031 0.00069 0.00159 -0.00023 0.00150 106 2S -0.00064 0.00071 0.00181 -0.00036 0.00143 107 15 C 1S 0.00004 -0.00029 0.00017 -0.00039 0.00066 108 2S -0.00016 0.00024 -0.00053 0.00088 -0.00094 109 2PX -0.00263 -0.00290 -0.00297 0.00048 -0.00435 110 2PY -0.00085 -0.00015 -0.00044 0.00018 -0.00114 111 2PZ -0.00130 -0.00243 -0.00268 -0.00039 -0.00363 112 3S -0.00170 0.00040 -0.00083 0.00036 -0.00243 113 3PX -0.00184 -0.00224 -0.00266 0.00043 -0.00313 114 3PY 0.00011 -0.00090 -0.00134 0.00057 -0.00123 115 3PZ -0.00116 -0.00129 -0.00150 -0.00028 -0.00359 116 4XX -0.00010 -0.00022 -0.00008 -0.00007 -0.00014 117 4YY 0.00008 0.00001 0.00001 0.00004 0.00004 118 4ZZ 0.00007 0.00017 0.00011 -0.00001 0.00009 119 4XY 0.00004 -0.00002 -0.00003 0.00000 -0.00001 120 4XZ -0.00010 -0.00012 -0.00007 -0.00003 -0.00009 121 4YZ 0.00007 0.00000 -0.00001 -0.00008 0.00002 122 16 C 1S -0.00007 -0.00009 0.00015 -0.00014 0.00012 123 2S 0.00011 0.00011 -0.00041 0.00022 -0.00031 124 2PX -0.00086 -0.00078 -0.00032 0.00094 -0.00042 125 2PY 0.00089 0.00044 0.00083 0.00028 0.00109 126 2PZ -0.00024 -0.00055 0.00062 0.00048 0.00030 127 3S 0.00068 -0.00088 -0.00199 0.00100 -0.00083 128 3PX -0.00029 -0.00002 0.00069 0.00051 0.00006 129 3PY 0.00078 -0.00009 0.00034 0.00015 0.00064 130 3PZ -0.00031 -0.00039 -0.00057 0.00056 0.00063 131 4XX 0.00003 -0.00002 0.00023 -0.00002 0.00018 132 4YY 0.00000 -0.00001 -0.00009 0.00003 -0.00004 133 4ZZ -0.00001 0.00004 -0.00008 -0.00004 -0.00003 134 4XY -0.00012 -0.00015 -0.00017 0.00000 -0.00028 135 4XZ 0.00001 0.00003 0.00010 0.00003 0.00011 136 4YZ -0.00010 -0.00014 -0.00022 -0.00001 -0.00028 137 17 C 1S -0.00001 -0.00005 0.00008 -0.00009 0.00010 138 2S -0.00017 0.00000 -0.00016 0.00011 -0.00026 139 2PX -0.00030 -0.00020 -0.00014 0.00023 -0.00037 140 2PY 0.00004 0.00020 0.00006 0.00024 -0.00019 141 2PZ 0.00010 0.00011 0.00029 -0.00014 0.00024 142 3S -0.00031 -0.00026 -0.00027 0.00021 -0.00048 143 3PX 0.00001 -0.00012 -0.00013 0.00011 -0.00014 144 3PY -0.00003 0.00003 0.00009 0.00008 0.00011 145 3PZ 0.00029 0.00067 0.00046 -0.00021 0.00057 146 4XX 0.00009 0.00013 0.00005 -0.00004 0.00009 147 4YY -0.00002 0.00000 -0.00001 0.00002 0.00002 148 4ZZ -0.00006 -0.00011 -0.00004 0.00001 -0.00009 149 4XY 0.00004 0.00008 0.00006 0.00002 0.00010 150 4XZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 151 4YZ 0.00003 0.00004 0.00007 -0.00001 0.00012 152 18 H 1S -0.00043 -0.00017 -0.00129 -0.00016 -0.00121 153 2S -0.00052 -0.00024 -0.00125 -0.00024 -0.00070 154 19 H 1S -0.00023 -0.00041 -0.00014 0.00006 -0.00038 155 2S -0.00051 -0.00114 -0.00053 0.00017 -0.00089 156 20 H 1S 0.00002 0.00110 0.00076 0.00068 0.00058 157 2S 0.00026 0.00140 0.00166 0.00025 0.00089 158 21 O 1S -0.00006 -0.00013 0.00001 0.00007 -0.00018 159 2S 0.00022 0.00056 0.00003 -0.00008 0.00030 160 2PX 0.00167 0.00253 0.00170 -0.00035 0.00253 161 2PY -0.00014 -0.00020 0.00006 -0.00047 0.00051 162 2PZ 0.00100 0.00209 0.00139 -0.00009 0.00235 163 3S 0.00019 0.00009 -0.00011 -0.00016 0.00123 164 3PX 0.00128 0.00180 0.00141 -0.00017 0.00239 165 3PY -0.00012 -0.00005 0.00014 -0.00034 0.00031 166 3PZ 0.00108 0.00199 0.00138 -0.00012 0.00209 167 4XX -0.00005 -0.00002 -0.00009 0.00000 -0.00014 168 4YY 0.00002 0.00003 0.00000 0.00002 -0.00005 169 4ZZ 0.00001 0.00007 0.00009 -0.00001 0.00008 170 4XY -0.00007 -0.00009 -0.00006 0.00000 -0.00010 171 4XZ -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 172 4YZ 0.00000 -0.00006 -0.00002 0.00001 -0.00002 173 22 O 1S -0.00004 0.00000 -0.00015 0.00004 -0.00002 174 2S 0.00004 -0.00011 0.00016 -0.00009 -0.00007 175 2PX 0.00041 0.00058 -0.00003 -0.00051 -0.00033 176 2PY -0.00024 -0.00028 -0.00001 -0.00026 -0.00006 177 2PZ 0.00034 0.00066 -0.00025 -0.00007 0.00020 178 3S 0.00028 0.00054 0.00178 -0.00022 0.00067 179 3PX 0.00031 0.00046 0.00025 -0.00043 -0.00025 180 3PY -0.00018 -0.00004 0.00020 -0.00024 0.00007 181 3PZ 0.00030 0.00051 -0.00043 -0.00015 0.00008 182 4XX -0.00002 -0.00001 -0.00007 0.00002 -0.00004 183 4YY -0.00002 -0.00004 -0.00007 0.00000 -0.00003 184 4ZZ -0.00002 -0.00003 -0.00009 -0.00001 -0.00008 185 4XY 0.00003 0.00003 0.00002 -0.00002 -0.00001 186 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00001 187 4YZ -0.00002 0.00000 -0.00006 0.00000 -0.00005 188 23 H 1S 0.00037 0.00047 0.00021 -0.00017 0.00044 189 2S 0.00070 0.00082 0.00047 -0.00027 0.00086 16 17 18 19 20 16 2 C 1S 2.05271 17 2S -0.06213 0.32496 18 2PX -0.00133 -0.00226 0.36896 19 2PY 0.00053 0.00162 -0.00011 0.41335 20 2PZ -0.00083 0.00777 -0.03332 -0.00266 0.39023 21 3S -0.16067 0.24766 0.01951 0.01121 -0.02946 22 3PX -0.00664 0.02275 0.18141 -0.01273 0.07523 23 3PY 0.00378 -0.01622 -0.01321 0.13842 -0.02579 24 3PZ 0.00494 -0.01458 0.05969 -0.00573 0.16793 25 4XX -0.01431 -0.00947 -0.00801 -0.00593 -0.00344 26 4YY -0.01700 -0.00308 0.00428 0.01307 -0.00040 27 4ZZ -0.01612 -0.00535 0.00689 -0.01026 -0.00256 28 4XY 0.00088 -0.00123 -0.00497 -0.00024 0.01075 29 4XZ 0.00455 -0.00944 -0.00068 0.00920 0.00219 30 4YZ -0.00203 0.00343 0.00949 -0.00196 -0.01031 31 3 C 1S 0.01788 -0.03602 0.05991 0.03620 -0.04301 32 2S -0.03384 0.06175 -0.12167 -0.07533 0.08348 33 2PX -0.05515 0.11749 0.00706 -0.13523 0.24259 34 2PY -0.03904 0.07543 -0.13783 -0.05070 0.06402 35 2PZ 0.04365 -0.08982 0.21174 0.08011 -0.01518 36 3S -0.00917 0.03346 -0.13112 -0.04999 0.09079 37 3PX -0.01230 0.03508 0.04973 -0.06231 0.12908 38 3PY -0.00984 0.02572 -0.05356 -0.00538 0.02376 39 3PZ 0.00436 -0.01209 0.09570 0.03267 0.02873 40 4XX -0.00196 0.00317 0.01089 -0.00515 0.00700 41 4YY 0.00153 -0.00338 0.00154 0.01234 -0.00144 42 4ZZ 0.00017 -0.00118 -0.00180 -0.00099 -0.01328 43 4XY -0.00334 0.00665 -0.00346 0.00260 0.00806 44 4XZ 0.00415 -0.00766 0.00321 0.00661 -0.00047 45 4YZ 0.00299 -0.00599 0.00806 -0.00167 -0.00180 46 4 C 1S -0.00301 0.00562 -0.00514 -0.00155 0.01145 47 2S 0.00650 -0.01506 0.01443 0.00591 -0.02805 48 2PX 0.00839 -0.02186 -0.00070 0.01087 -0.03289 49 2PY -0.00131 0.00319 -0.00229 0.00421 0.00689 50 2PZ -0.01208 0.03132 -0.04903 -0.00702 0.02308 51 3S 0.00759 -0.01648 -0.00176 -0.01090 -0.07811 52 3PX 0.00454 -0.00902 -0.00130 0.00744 -0.01495 53 3PY -0.00411 0.00873 -0.00735 0.00450 0.02097 54 3PZ -0.00802 0.01863 -0.04076 0.00837 0.02259 55 4XX -0.00114 0.00235 0.00086 -0.00219 0.00525 56 4YY 0.00068 -0.00152 0.00310 0.00171 -0.00200 57 4ZZ -0.00030 0.00017 -0.00630 -0.00096 -0.00132 58 4XY -0.00024 0.00073 -0.00134 0.00013 -0.00012 59 4XZ 0.00130 -0.00293 -0.00156 0.00304 -0.00928 60 4YZ 0.00054 -0.00141 0.00384 0.00173 -0.00056 61 5 C 1S -0.00267 0.00503 -0.00128 0.00375 0.00577 62 2S 0.00479 -0.00883 -0.00214 -0.00681 -0.01508 63 2PX 0.00207 -0.00443 -0.00674 -0.00763 -0.00880 64 2PY -0.00390 0.00856 -0.02849 -0.01160 0.00381 65 2PZ -0.00787 0.01255 0.01134 0.02367 0.02038 66 3S 0.01324 -0.02298 0.02356 -0.03018 -0.00945 67 3PX 0.00105 -0.00172 -0.00051 -0.00182 -0.00167 68 3PY -0.00348 0.00737 -0.02761 -0.00890 -0.00192 69 3PZ -0.00485 0.00736 0.00616 0.02432 0.00453 70 4XX -0.00029 0.00034 0.00037 -0.00022 0.00077 71 4YY -0.00010 0.00024 -0.00060 0.00192 -0.00177 72 4ZZ 0.00024 -0.00041 -0.00010 -0.00197 0.00059 73 4XY -0.00007 0.00035 -0.00023 -0.00100 0.00059 74 4XZ -0.00019 0.00044 0.00102 0.00088 0.00064 75 4YZ 0.00020 -0.00082 0.00129 0.00015 -0.00008 76 6 C 1S -0.00340 0.00831 -0.00083 0.01224 0.00587 77 2S 0.00823 -0.01879 0.00173 -0.03290 -0.01501 78 2PX 0.00832 -0.02655 -0.00639 -0.03169 -0.02711 79 2PY -0.01167 0.02675 -0.00246 0.03374 0.00710 80 2PZ -0.00446 0.01369 -0.02038 0.01505 -0.00551 81 3S 0.00597 -0.02038 0.03770 -0.02417 -0.04545 82 3PX 0.00436 -0.01394 -0.00492 -0.01849 -0.03621 83 3PY -0.00283 0.01068 -0.00154 -0.00563 0.01117 84 3PZ -0.00411 0.00852 -0.03958 0.02546 -0.01414 85 4XX 0.00055 -0.00122 0.00654 -0.00245 0.00490 86 4YY -0.00184 0.00439 -0.00163 0.00978 0.00043 87 4ZZ 0.00071 -0.00116 -0.00388 -0.00242 -0.00350 88 4XY 0.00099 -0.00185 -0.00106 -0.00569 -0.00147 89 4XZ -0.00063 0.00122 0.00247 0.00138 0.00179 90 4YZ -0.00075 0.00145 -0.00232 0.00452 -0.00111 91 7 H 1S 0.01228 -0.02562 -0.01875 -0.04294 0.01319 92 2S 0.01464 -0.02568 -0.03388 -0.08632 0.03938 93 8 H 1S -0.06016 0.11224 0.13263 -0.13078 -0.18748 94 2S -0.01303 0.02496 0.12149 -0.11787 -0.18086 95 9 H 1S 0.01211 -0.02453 0.02455 0.03575 -0.01201 96 2S 0.01361 -0.02471 0.04781 0.07141 -0.01046 97 10 H 1S -0.00760 0.01927 -0.00234 -0.01532 0.03244 98 2S -0.01116 0.02904 0.00204 -0.02105 0.07097 99 11 H 1S -0.00059 0.00017 -0.00193 0.00229 -0.00061 100 2S -0.00092 -0.00024 -0.00533 0.00699 -0.00761 101 12 H 1S -0.00849 0.01865 -0.00145 0.03521 0.00130 102 2S -0.01195 0.02528 -0.01055 0.06878 0.00305 103 13 H 1S -0.00137 0.00184 0.00285 -0.00018 0.00657 104 2S -0.00228 0.00336 0.01502 -0.00379 0.01956 105 14 H 1S 0.00158 -0.00348 -0.02932 0.00310 -0.02866 106 2S 0.00142 -0.00405 -0.02928 -0.00013 -0.02535 107 15 C 1S -0.00069 0.00137 -0.01089 0.00262 -0.00738 108 2S 0.00058 -0.00173 0.02273 -0.00401 0.01701 109 2PX 0.00297 -0.00820 0.07783 -0.01577 0.05630 110 2PY -0.00009 -0.00136 0.01164 -0.00430 0.01177 111 2PZ 0.00128 -0.00390 0.05908 -0.01022 0.04329 112 3S 0.00390 -0.00677 0.05256 -0.01290 0.03694 113 3PX 0.00129 -0.00638 0.05987 -0.01205 0.04005 114 3PY -0.00151 0.00183 0.02889 -0.00199 0.02422 115 3PZ 0.00188 -0.00093 0.04678 -0.01428 0.04463 116 4XX -0.00022 0.00029 -0.00077 0.00019 0.00000 117 4YY -0.00006 0.00020 0.00040 0.00036 0.00041 118 4ZZ -0.00029 0.00039 -0.00168 0.00028 -0.00081 119 4XY -0.00007 0.00073 -0.00112 0.00003 0.00003 120 4XZ 0.00015 -0.00017 0.00113 -0.00034 0.00071 121 4YZ -0.00021 0.00063 -0.00166 0.00047 -0.00061 122 16 C 1S -0.00178 0.00269 -0.00920 0.00007 -0.00379 123 2S 0.00265 -0.00452 0.02100 0.00007 0.01059 124 2PX 0.00503 -0.01913 0.03138 -0.00231 0.00561 125 2PY -0.00170 0.00504 -0.01828 0.00154 -0.01159 126 2PZ 0.00224 -0.00609 0.00582 -0.00214 -0.00874 127 3S 0.00362 -0.01131 0.05399 0.00008 0.02766 128 3PX 0.00660 -0.01009 0.00586 -0.00333 -0.00106 129 3PY -0.00256 0.00680 -0.01974 -0.00115 -0.01112 130 3PZ 0.00154 -0.01149 0.02473 -0.00223 -0.00967 131 4XX -0.00079 0.00083 -0.00598 0.00039 -0.00412 132 4YY -0.00013 -0.00023 0.00213 0.00021 0.00109 133 4ZZ -0.00029 0.00012 0.00135 0.00021 0.00082 134 4XY -0.00016 0.00026 0.00434 -0.00101 0.00386 135 4XZ 0.00048 -0.00093 -0.00196 0.00047 -0.00187 136 4YZ 0.00029 -0.00044 0.00517 -0.00091 0.00430 137 17 C 1S -0.00034 0.00050 -0.00186 -0.00057 -0.00048 138 2S 0.00067 -0.00179 0.00525 0.00021 0.00168 139 2PX 0.00089 -0.00226 0.00498 0.00063 0.00144 140 2PY -0.00109 0.00156 -0.00103 -0.00156 0.00201 141 2PZ 0.00031 0.00003 -0.00697 0.00135 -0.00801 142 3S 0.00165 -0.00332 0.01103 0.00436 0.00236 143 3PX -0.00030 0.00055 0.00236 0.00139 0.00356 144 3PY -0.00028 0.00057 -0.00141 -0.00024 -0.00166 145 3PZ -0.00027 0.00123 -0.01151 0.00190 -0.00959 146 4XX -0.00023 0.00067 -0.00161 -0.00012 -0.00048 147 4YY 0.00009 -0.00031 0.00023 0.00001 0.00004 148 4ZZ 0.00007 -0.00029 0.00126 -0.00012 0.00031 149 4XY 0.00002 -0.00031 -0.00120 0.00028 -0.00135 150 4XZ 0.00002 -0.00015 0.00061 -0.00025 0.00047 151 4YZ 0.00011 -0.00011 -0.00132 0.00029 -0.00148 152 18 H 1S 0.00083 -0.00296 0.02683 -0.00212 0.02059 153 2S 0.00005 -0.00132 0.01968 -0.00412 0.00495 154 19 H 1S 0.00063 -0.00138 0.00488 -0.00007 0.00085 155 2S 0.00066 -0.00226 0.01324 -0.00430 0.00872 156 20 H 1S 0.00040 -0.00107 -0.00591 -0.00079 -0.00432 157 2S 0.00059 -0.00059 -0.02537 -0.00061 -0.01694 158 21 O 1S 0.00003 0.00038 0.00239 -0.00041 0.00198 159 2S 0.00010 -0.00105 -0.00426 0.00032 -0.00298 160 2PX -0.00146 0.00392 -0.04303 0.00710 -0.03015 161 2PY 0.00082 0.00068 -0.00103 -0.00082 -0.00200 162 2PZ -0.00083 0.00296 -0.03260 0.00412 -0.02206 163 3S -0.00062 -0.00217 -0.01711 0.00387 -0.01807 164 3PX -0.00134 0.00261 -0.03879 0.00824 -0.03033 165 3PY 0.00076 0.00013 -0.00031 -0.00031 -0.00157 166 3PZ -0.00103 0.00346 -0.03013 0.00422 -0.01984 167 4XX 0.00009 -0.00010 0.00275 -0.00069 0.00236 168 4YY 0.00004 0.00005 0.00045 -0.00012 0.00073 169 4ZZ 0.00015 -0.00011 -0.00128 -0.00009 -0.00096 170 4XY 0.00003 -0.00009 0.00141 -0.00026 0.00123 171 4XZ -0.00002 0.00004 0.00042 -0.00002 0.00035 172 4YZ -0.00002 0.00009 0.00003 0.00013 0.00002 173 22 O 1S 0.00025 -0.00140 0.00322 0.00047 0.00086 174 2S -0.00129 0.00318 -0.00264 -0.00153 0.00028 175 2PX -0.00317 0.01246 -0.00852 -0.00185 0.00690 176 2PY 0.00082 0.00223 -0.00005 0.00070 -0.00066 177 2PZ -0.00062 0.00105 -0.00172 0.00194 0.00447 178 3S 0.00114 0.00790 -0.03873 -0.00182 -0.01428 179 3PX -0.00189 0.01050 -0.01371 -0.00021 0.00372 180 3PY 0.00093 0.00179 -0.00430 0.00012 -0.00181 181 3PZ -0.00173 0.00208 0.00206 0.00177 0.00527 182 4XX -0.00008 -0.00055 0.00230 -0.00019 0.00099 183 4YY -0.00033 -0.00005 0.00142 -0.00003 0.00070 184 4ZZ -0.00035 0.00000 0.00131 -0.00040 0.00115 185 4XY -0.00003 0.00064 -0.00059 -0.00017 0.00032 186 4XZ -0.00017 -0.00006 0.00018 0.00001 -0.00009 187 4YZ -0.00007 -0.00021 0.00132 -0.00016 0.00089 188 23 H 1S -0.00094 0.00273 -0.00763 0.00023 -0.00253 189 2S -0.00200 0.00547 -0.01684 0.00112 -0.00555 21 22 23 24 25 21 3S 0.25011 22 3PX 0.00529 0.12000 23 3PY 0.00771 -0.02130 0.06237 24 3PZ -0.01272 0.06578 -0.01396 0.09330 25 4XX -0.00562 -0.00525 0.00006 -0.00248 0.00092 26 4YY -0.00311 0.00157 0.00297 0.00079 -0.00023 27 4ZZ -0.00246 0.00263 -0.00301 0.00047 0.00022 28 4XY -0.00261 0.00016 0.00037 0.00330 0.00019 29 4XZ -0.00814 -0.00040 0.00261 0.00111 0.00007 30 4YZ 0.00706 0.00159 0.00072 -0.00212 0.00003 31 3 C 1S 0.01167 0.00739 0.00604 0.00476 -0.00160 32 2S 0.01681 -0.03363 -0.00949 0.00612 0.00278 33 2PX 0.04584 0.07524 -0.09235 0.09988 -0.00836 34 2PY 0.10481 -0.06145 0.00969 0.00562 0.00424 35 2PZ -0.05018 0.08998 0.03205 0.03875 -0.00521 36 3S -0.02633 -0.02878 -0.00107 0.00197 0.00396 37 3PX -0.00784 0.06572 -0.05178 0.06094 -0.00568 38 3PY 0.01879 -0.01759 0.00218 -0.00261 0.00159 39 3PZ -0.00661 0.05086 -0.00022 0.03335 -0.00484 40 4XX 0.00431 0.00751 -0.00330 0.00592 -0.00025 41 4YY -0.00597 0.00072 0.00312 -0.00082 -0.00024 42 4ZZ 0.00227 -0.00471 0.00133 -0.00632 0.00025 43 4XY 0.00401 0.00042 -0.00006 0.00233 -0.00028 44 4XZ -0.00598 0.00115 0.00283 0.00064 0.00010 45 4YZ -0.00437 0.00323 0.00034 0.00096 0.00001 46 4 C 1S 0.00523 -0.00086 -0.00403 0.00806 -0.00046 47 2S -0.00899 -0.00033 0.00849 -0.01522 0.00036 48 2PX -0.02771 -0.00835 0.02935 -0.02850 0.00027 49 2PY -0.00916 0.00778 0.00646 0.00236 -0.00009 50 2PZ 0.00221 -0.01027 -0.03196 -0.00729 -0.00133 51 3S 0.01673 -0.02533 0.02144 -0.03851 0.00276 52 3PX -0.00631 -0.00640 0.01540 -0.01190 0.00006 53 3PY 0.01092 0.00283 0.00708 0.00932 0.00007 54 3PZ -0.00610 -0.00785 -0.01123 -0.00484 -0.00042 55 4XX 0.00156 0.00185 -0.00296 0.00260 -0.00019 56 4YY -0.00276 0.00146 -0.00003 -0.00033 -0.00015 57 4ZZ 0.00089 -0.00367 0.00188 -0.00192 0.00036 58 4XY 0.00124 -0.00085 -0.00104 0.00037 0.00004 59 4XZ -0.00203 -0.00284 0.00236 -0.00494 0.00027 60 4YZ 0.00073 0.00128 0.00183 0.00127 -0.00005 61 5 C 1S 0.01091 -0.00010 0.00349 0.00343 0.00000 62 2S -0.02105 -0.00217 -0.00597 -0.00990 0.00002 63 2PX -0.01310 -0.00581 -0.01726 -0.00097 -0.00032 64 2PY 0.01906 -0.01994 -0.00707 -0.00331 0.00082 65 2PZ 0.07871 -0.00220 0.02449 0.03397 -0.00066 66 3S -0.06110 0.01893 -0.02946 -0.00436 -0.00151 67 3PX -0.00819 -0.00076 -0.00912 0.00003 -0.00052 68 3PY 0.01690 -0.01748 -0.00054 -0.00540 0.00108 69 3PZ 0.04097 -0.00210 0.01698 0.01557 -0.00033 70 4XX 0.00343 -0.00067 0.00109 0.00115 0.00006 71 4YY 0.00111 -0.00062 0.00183 -0.00139 0.00004 72 4ZZ -0.00283 0.00075 -0.00254 0.00033 -0.00006 73 4XY 0.00078 -0.00013 -0.00123 0.00081 0.00002 74 4XZ 0.00000 0.00164 -0.00060 0.00082 -0.00009 75 4YZ 0.00127 -0.00001 0.00086 0.00131 0.00003 76 6 C 1S -0.00303 0.00672 0.00510 -0.00511 0.00018 77 2S -0.01977 -0.00623 -0.01885 -0.00130 -0.00040 78 2PX 0.05035 -0.04990 0.02125 0.00966 0.00314 79 2PY 0.09132 -0.00084 0.05080 -0.00107 0.00096 80 2PZ -0.01050 -0.00962 0.00765 -0.02947 0.00187 81 3S -0.00894 0.00720 -0.01228 -0.00387 0.00001 82 3PX 0.03723 -0.03355 0.01961 -0.00656 0.00305 83 3PY 0.02369 0.00135 0.00591 0.00062 -0.00037 84 3PZ 0.01302 -0.03089 0.01855 -0.02248 0.00162 85 4XX -0.00039 0.00409 -0.00039 0.00387 0.00008 86 4YY 0.00672 -0.00057 0.00498 -0.00061 -0.00015 87 4ZZ -0.00420 -0.00209 -0.00247 -0.00267 0.00001 88 4XY -0.00341 0.00024 -0.00201 -0.00151 0.00021 89 4XZ 0.00159 0.00231 0.00038 0.00107 -0.00001 90 4YZ 0.00237 -0.00190 0.00139 -0.00022 -0.00008 91 7 H 1S -0.06038 0.00249 -0.01989 -0.00278 0.00081 92 2S -0.06760 0.00572 -0.03824 0.00226 0.00160 93 8 H 1S 0.11509 0.03241 -0.03912 -0.05971 -0.00192 94 2S 0.05423 0.01788 -0.02558 -0.05145 0.00069 95 9 H 1S -0.06201 0.01713 0.00229 -0.00667 -0.00145 96 2S -0.05922 0.02896 0.00592 -0.00120 -0.00308 97 10 H 1S 0.01770 0.00667 -0.02873 0.01867 -0.00089 98 2S 0.02304 0.01667 -0.03781 0.03879 -0.00252 99 11 H 1S 0.01949 -0.00704 0.01408 0.00038 0.00055 100 2S 0.02802 -0.01616 0.02155 -0.00397 0.00080 101 12 H 1S 0.05609 -0.00088 0.03258 -0.00069 -0.00029 102 2S 0.06422 -0.00665 0.04800 -0.00210 -0.00007 103 13 H 1S 0.02055 -0.00050 -0.00488 0.01533 -0.00054 104 2S 0.01847 0.01193 -0.00768 0.02316 -0.00055 105 14 H 1S -0.01230 -0.01935 0.00436 -0.03019 0.00081 106 2S -0.01122 -0.01788 0.00456 -0.02563 0.00164 107 15 C 1S 0.00207 -0.00808 0.00240 -0.00513 -0.00017 108 2S 0.00404 0.01433 -0.00315 0.01321 0.00011 109 2PX -0.03492 0.07601 -0.02115 0.03845 0.00104 110 2PY -0.00094 0.01106 0.00159 0.01329 0.00105 111 2PZ -0.02184 0.05770 -0.01045 0.03310 0.00011 112 3S -0.01673 0.04059 -0.01633 0.02603 0.00024 113 3PX -0.01874 0.05289 -0.01493 0.03147 -0.00003 114 3PY 0.00029 0.02556 0.00054 0.01795 0.00019 115 3PZ -0.02370 0.04985 -0.01447 0.02776 -0.00002 116 4XX -0.00099 0.00035 -0.00038 0.00045 -0.00005 117 4YY -0.00034 0.00066 0.00015 -0.00027 0.00002 118 4ZZ 0.00145 -0.00195 0.00056 -0.00077 -0.00002 119 4XY -0.00062 -0.00072 -0.00100 -0.00075 -0.00027 120 4XZ -0.00230 0.00173 -0.00120 -0.00001 -0.00005 121 4YZ 0.00015 -0.00124 -0.00023 -0.00098 -0.00026 122 16 C 1S 0.00660 -0.00950 -0.00149 -0.00354 -0.00071 123 2S -0.01527 0.02242 0.00030 0.00661 0.00088 124 2PX 0.01132 0.02167 0.01371 0.02091 0.00527 125 2PY 0.00913 -0.01859 -0.00229 -0.01558 -0.00107 126 2PZ -0.00465 0.01004 0.00720 0.00056 0.00439 127 3S -0.00268 0.04288 0.01053 0.02491 0.00169 128 3PX 0.00189 0.00790 0.00921 0.00564 0.00394 129 3PY 0.00725 -0.01495 -0.00065 -0.01187 -0.00085 130 3PZ 0.00410 0.01274 0.00995 0.00642 0.00308 131 4XX -0.00147 -0.00315 0.00123 -0.00385 0.00026 132 4YY 0.00113 0.00075 -0.00027 0.00119 -0.00010 133 4ZZ 0.00123 0.00017 -0.00052 0.00131 -0.00016 134 4XY -0.00143 0.00423 -0.00158 0.00243 -0.00005 135 4XZ 0.00108 -0.00206 0.00124 -0.00098 0.00017 136 4YZ -0.00187 0.00492 -0.00049 0.00297 -0.00001 137 17 C 1S 0.00279 -0.00243 -0.00033 -0.00011 -0.00014 138 2S -0.00557 0.00497 0.00172 0.00179 0.00027 139 2PX -0.01185 0.00677 0.00378 0.00029 0.00038 140 2PY 0.00972 -0.00403 -0.00216 0.00347 -0.00025 141 2PZ -0.00517 -0.00459 0.00088 -0.00842 -0.00017 142 3S -0.00761 0.00955 0.00351 0.00353 0.00052 143 3PX -0.00088 0.00233 0.00134 0.00239 0.00000 144 3PY -0.00171 -0.00067 -0.00043 -0.00242 0.00004 145 3PZ 0.00308 -0.01174 0.00035 -0.00790 -0.00057 146 4XX 0.00206 -0.00194 -0.00033 -0.00015 -0.00011 147 4YY 0.00078 -0.00019 -0.00022 0.00015 0.00000 148 4ZZ -0.00281 0.00202 0.00041 -0.00013 0.00010 149 4XY 0.00118 -0.00160 0.00109 -0.00084 0.00006 150 4XZ 0.00047 0.00030 -0.00028 0.00039 0.00001 151 4YZ -0.00189 -0.00040 0.00074 -0.00206 0.00009 152 18 H 1S -0.00648 0.02164 -0.00339 0.01690 -0.00102 153 2S -0.00199 0.01156 -0.00512 0.00921 -0.00140 154 19 H 1S -0.01206 0.00794 0.00186 -0.00143 0.00039 155 2S -0.01737 0.01860 0.00055 0.00368 0.00096 156 20 H 1S 0.00813 -0.00940 0.00345 -0.00179 0.00094 157 2S 0.00618 -0.02184 0.00528 -0.01228 0.00117 158 21 O 1S -0.00543 0.00315 -0.00232 0.00044 0.00000 159 2S 0.01365 -0.00674 0.00621 0.00084 0.00009 160 2PX 0.02273 -0.04387 0.01549 -0.02318 -0.00031 161 2PY -0.01674 0.00767 -0.00398 -0.01234 0.00001 162 2PZ 0.01047 -0.03160 0.00333 -0.02613 -0.00068 163 3S 0.01897 -0.01955 0.00642 -0.00832 -0.00044 164 3PX 0.01854 -0.03922 0.01309 -0.02231 -0.00021 165 3PY -0.01305 0.00583 -0.00227 -0.00876 0.00012 166 3PZ 0.01213 -0.02960 0.00471 -0.02175 -0.00053 167 4XX -0.00048 0.00241 -0.00063 0.00160 0.00002 168 4YY 0.00033 0.00017 0.00018 0.00088 0.00002 169 4ZZ -0.00012 -0.00105 0.00029 -0.00081 0.00007 170 4XY -0.00099 0.00170 -0.00061 0.00083 0.00003 171 4XZ -0.00059 0.00058 -0.00016 0.00001 -0.00001 172 4YZ 0.00005 0.00005 -0.00005 0.00032 -0.00003 173 22 O 1S 0.00079 0.00142 0.00426 0.00192 0.00007 174 2S -0.00745 0.00210 -0.00989 -0.00330 -0.00017 175 2PX 0.01267 -0.00817 -0.01627 0.00864 -0.00236 176 2PY -0.03844 0.01578 0.00469 -0.01122 0.00047 177 2PZ 0.04574 -0.02055 -0.00925 0.01855 -0.00184 178 3S 0.00170 -0.02452 -0.01278 -0.01832 -0.00011 179 3PX 0.01068 -0.01124 -0.01247 0.00387 -0.00200 180 3PY -0.02536 0.00767 0.00281 -0.00920 0.00036 181 3PZ 0.03139 -0.01284 -0.00865 0.01391 -0.00202 182 4XX 0.00069 0.00147 0.00013 0.00155 0.00013 183 4YY -0.00216 0.00173 0.00044 0.00007 0.00000 184 4ZZ -0.00044 0.00103 -0.00032 0.00067 -0.00012 185 4XY -0.00004 -0.00020 -0.00066 0.00002 -0.00009 186 4XZ 0.00101 -0.00032 0.00012 0.00034 0.00002 187 4YZ 0.00164 0.00030 -0.00037 0.00151 -0.00002 188 23 H 1S 0.01090 -0.00930 -0.00200 -0.00085 -0.00050 189 2S 0.01798 -0.01863 -0.00257 -0.00355 -0.00101 26 27 28 29 30 26 4YY 0.00114 27 4ZZ -0.00019 0.00089 28 4XY 0.00000 -0.00032 0.00095 29 4XZ 0.00048 -0.00026 0.00017 0.00067 30 4YZ -0.00014 0.00011 -0.00042 -0.00028 0.00117 31 3 C 1S 0.00118 -0.00024 -0.00373 0.00330 0.00332 32 2S -0.00344 0.00008 0.00671 -0.00637 -0.00625 33 2PX -0.00220 0.00219 0.00235 -0.00296 -0.00857 34 2PY -0.01331 0.00190 -0.00163 -0.00724 0.00162 35 2PZ 0.00246 0.01017 -0.00838 -0.00074 0.00096 36 3S -0.00287 -0.00161 0.00854 -0.00402 -0.00762 37 3PX 0.00025 0.00269 0.00000 -0.00054 -0.00548 38 3PY -0.00408 -0.00056 -0.00027 -0.00162 0.00013 39 3PZ 0.00198 0.00448 -0.00454 -0.00042 -0.00162 40 4XX -0.00020 0.00012 -0.00005 -0.00004 0.00034 41 4YY 0.00096 -0.00047 0.00024 0.00056 -0.00029 42 4ZZ -0.00037 0.00030 -0.00056 -0.00018 0.00043 43 4XY 0.00009 -0.00028 0.00027 -0.00003 -0.00026 44 4XZ 0.00031 -0.00010 0.00010 0.00045 0.00003 45 4YZ 0.00002 0.00044 -0.00010 -0.00005 0.00013 46 4 C 1S 0.00081 -0.00156 0.00079 0.00073 -0.00027 47 2S -0.00158 0.00302 -0.00173 -0.00157 0.00069 48 2PX -0.00138 0.00377 -0.00102 -0.00129 0.00015 49 2PY 0.00124 -0.00210 0.00250 0.00116 0.00024 50 2PZ 0.00397 -0.00733 0.00402 0.00607 -0.00074 51 3S -0.00435 0.00350 -0.00172 -0.00278 0.00357 52 3PX -0.00070 0.00170 -0.00039 -0.00059 0.00017 53 3PY -0.00008 -0.00119 0.00209 0.00026 -0.00024 54 3PZ 0.00203 -0.00435 0.00271 0.00305 -0.00127 55 4XX 0.00007 -0.00013 0.00006 0.00013 -0.00012 56 4YY 0.00035 -0.00004 0.00000 0.00017 -0.00008 57 4ZZ -0.00033 0.00002 0.00010 -0.00024 0.00004 58 4XY -0.00002 -0.00015 0.00001 0.00004 0.00002 59 4XZ 0.00010 -0.00019 0.00001 0.00024 0.00032 60 4YZ 0.00011 0.00019 -0.00008 -0.00013 -0.00005 61 5 C 1S -0.00020 -0.00037 -0.00004 -0.00009 0.00021 62 2S 0.00036 0.00057 0.00040 0.00017 -0.00066 63 2PX -0.00065 0.00085 -0.00037 -0.00006 -0.00122 64 2PY -0.00190 0.00047 -0.00034 -0.00073 -0.00083 65 2PZ 0.00059 -0.00074 -0.00159 0.00000 0.00020 66 3S 0.00205 0.00193 -0.00050 0.00079 -0.00335 67 3PX 0.00004 0.00043 -0.00021 0.00014 -0.00073 68 3PY -0.00223 0.00055 -0.00015 -0.00102 -0.00066 69 3PZ 0.00057 -0.00069 -0.00145 0.00003 0.00060 70 4XX 0.00000 -0.00005 0.00006 -0.00003 0.00020 71 4YY -0.00008 0.00000 0.00012 -0.00001 0.00000 72 4ZZ 0.00004 0.00005 -0.00026 0.00002 -0.00013 73 4XY -0.00002 -0.00008 0.00008 0.00002 0.00000 74 4XZ -0.00005 0.00005 -0.00014 0.00004 -0.00038 75 4YZ -0.00008 0.00019 -0.00027 -0.00018 0.00006 76 6 C 1S -0.00096 -0.00025 0.00180 0.00008 -0.00116 77 2S 0.00214 0.00080 -0.00376 -0.00016 0.00224 78 2PX 0.00147 -0.00075 0.00179 -0.00173 0.01076 79 2PY -0.00422 -0.00076 0.00591 -0.00001 -0.00219 80 2PZ -0.00324 -0.00147 0.00819 0.00049 0.00079 81 3S 0.00135 0.00112 -0.00563 -0.00036 0.00433 82 3PX -0.00079 -0.00046 0.00236 -0.00133 0.00703 83 3PY -0.00088 0.00001 0.00276 0.00020 -0.00146 84 3PZ -0.00087 -0.00208 0.00456 0.00042 0.00175 85 4XX 0.00005 -0.00004 0.00039 0.00001 0.00032 86 4YY -0.00003 -0.00027 0.00013 0.00009 -0.00012 87 4ZZ -0.00001 0.00015 -0.00015 0.00001 -0.00047 88 4XY -0.00031 0.00018 0.00009 -0.00005 -0.00023 89 4XZ -0.00021 -0.00003 0.00008 0.00004 -0.00001 90 4YZ 0.00023 -0.00018 -0.00029 0.00004 0.00003 91 7 H 1S 0.00186 0.00080 0.00512 0.00002 -0.00716 92 2S -0.00151 0.00192 0.00529 -0.00049 -0.00783 93 8 H 1S -0.00407 0.00550 -0.00785 -0.00827 0.01087 94 2S -0.00362 0.00647 -0.00774 -0.00607 0.01062 95 9 H 1S 0.00806 -0.00273 0.00411 0.00313 -0.00349 96 2S 0.00889 -0.00329 0.00215 0.00474 -0.00263 97 10 H 1S 0.00033 -0.00156 0.00015 0.00073 -0.00083 98 2S 0.00077 -0.00124 0.00046 0.00081 -0.00265 99 11 H 1S 0.00013 -0.00008 0.00000 -0.00035 0.00131 100 2S 0.00006 -0.00013 0.00028 -0.00060 0.00304 101 12 H 1S -0.00127 -0.00082 0.00167 0.00027 -0.00090 102 2S -0.00118 -0.00192 0.00249 0.00048 -0.00055 103 13 H 1S -0.00031 0.00069 -0.00159 -0.00023 -0.00150 104 2S -0.00064 0.00071 -0.00181 -0.00036 -0.00143 105 14 H 1S -0.00014 -0.00072 0.00062 0.00133 0.00077 106 2S -0.00013 -0.00169 0.00141 0.00151 0.00146 107 15 C 1S -0.00007 -0.00009 -0.00015 -0.00014 -0.00012 108 2S 0.00011 0.00012 0.00040 0.00022 0.00031 109 2PX -0.00086 -0.00078 0.00032 0.00094 0.00042 110 2PY -0.00089 -0.00044 0.00083 -0.00028 0.00109 111 2PZ -0.00024 -0.00055 -0.00062 0.00048 -0.00030 112 3S 0.00068 -0.00088 0.00199 0.00100 0.00083 113 3PX -0.00029 -0.00002 -0.00069 0.00051 -0.00006 114 3PY -0.00078 0.00009 0.00034 -0.00015 0.00064 115 3PZ -0.00031 -0.00039 0.00057 0.00056 -0.00063 116 4XX 0.00003 -0.00002 -0.00023 -0.00002 -0.00018 117 4YY 0.00000 -0.00001 0.00009 0.00003 0.00004 118 4ZZ -0.00001 0.00004 0.00008 -0.00004 0.00003 119 4XY 0.00012 0.00015 -0.00017 0.00000 -0.00028 120 4XZ 0.00001 0.00003 -0.00010 0.00003 -0.00011 121 4YZ 0.00010 0.00014 -0.00022 0.00001 -0.00028 122 16 C 1S 0.00004 -0.00029 -0.00017 -0.00039 -0.00066 123 2S -0.00016 0.00024 0.00053 0.00088 0.00094 124 2PX -0.00263 -0.00291 0.00297 0.00048 0.00435 125 2PY 0.00085 0.00015 -0.00044 -0.00018 -0.00114 126 2PZ -0.00130 -0.00243 0.00268 -0.00039 0.00363 127 3S -0.00170 0.00040 0.00083 0.00036 0.00243 128 3PX -0.00184 -0.00224 0.00266 0.00043 0.00313 129 3PY -0.00011 0.00090 -0.00134 -0.00057 -0.00123 130 3PZ -0.00116 -0.00129 0.00150 -0.00028 0.00358 131 4XX -0.00010 -0.00022 0.00008 -0.00007 0.00014 132 4YY 0.00008 0.00001 -0.00001 0.00004 -0.00004 133 4ZZ 0.00007 0.00017 -0.00011 -0.00001 -0.00009 134 4XY -0.00004 0.00002 -0.00003 0.00000 -0.00001 135 4XZ -0.00010 -0.00012 0.00007 -0.00003 0.00009 136 4YZ -0.00007 0.00000 -0.00001 0.00008 0.00002 137 17 C 1S -0.00001 -0.00005 -0.00008 -0.00009 -0.00010 138 2S -0.00017 0.00000 0.00016 0.00011 0.00026 139 2PX -0.00030 -0.00020 0.00013 0.00023 0.00037 140 2PY -0.00004 -0.00020 0.00006 -0.00024 -0.00019 141 2PZ 0.00010 0.00011 -0.00029 -0.00014 -0.00024 142 3S -0.00031 -0.00026 0.00027 0.00021 0.00048 143 3PX 0.00001 -0.00012 0.00013 0.00011 0.00014 144 3PY 0.00003 -0.00003 0.00009 -0.00008 0.00011 145 3PZ 0.00029 0.00067 -0.00046 -0.00021 -0.00057 146 4XX 0.00009 0.00013 -0.00005 -0.00004 -0.00009 147 4YY -0.00002 0.00000 0.00001 0.00002 -0.00002 148 4ZZ -0.00006 -0.00011 0.00004 0.00001 0.00009 149 4XY -0.00004 -0.00008 0.00006 -0.00002 0.00010 150 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 151 4YZ -0.00003 -0.00004 0.00007 0.00001 0.00012 152 18 H 1S 0.00002 0.00110 -0.00076 0.00068 -0.00057 153 2S 0.00026 0.00140 -0.00166 0.00025 -0.00089 154 19 H 1S -0.00023 -0.00041 0.00014 0.00006 0.00038 155 2S -0.00051 -0.00114 0.00053 0.00017 0.00089 156 20 H 1S -0.00043 -0.00017 0.00129 -0.00016 0.00121 157 2S -0.00052 -0.00024 0.00125 -0.00024 0.00070 158 21 O 1S -0.00004 0.00000 0.00015 0.00004 0.00002 159 2S 0.00004 -0.00011 -0.00016 -0.00009 0.00007 160 2PX 0.00041 0.00058 0.00003 -0.00051 0.00033 161 2PY 0.00024 0.00028 -0.00001 0.00026 -0.00006 162 2PZ 0.00034 0.00066 0.00025 -0.00007 -0.00020 163 3S 0.00028 0.00054 -0.00178 -0.00022 -0.00067 164 3PX 0.00031 0.00046 -0.00025 -0.00043 0.00025 165 3PY 0.00018 0.00004 0.00020 0.00024 0.00007 166 3PZ 0.00030 0.00051 0.00043 -0.00015 -0.00008 167 4XX -0.00002 -0.00001 0.00007 0.00002 0.00004 168 4YY -0.00002 -0.00004 0.00007 0.00000 0.00003 169 4ZZ -0.00002 -0.00003 0.00009 -0.00001 0.00008 170 4XY -0.00003 -0.00003 0.00002 0.00002 -0.00001 171 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 172 4YZ 0.00002 0.00000 -0.00006 0.00000 -0.00005 173 22 O 1S -0.00006 -0.00013 -0.00001 0.00007 0.00018 174 2S 0.00022 0.00056 -0.00003 -0.00008 -0.00030 175 2PX 0.00167 0.00254 -0.00169 -0.00035 -0.00253 176 2PY 0.00014 0.00020 0.00006 0.00047 0.00051 177 2PZ 0.00100 0.00209 -0.00139 -0.00009 -0.00235 178 3S 0.00019 0.00009 0.00011 -0.00016 -0.00123 179 3PX 0.00128 0.00180 -0.00141 -0.00017 -0.00239 180 3PY 0.00012 0.00005 0.00014 0.00034 0.00031 181 3PZ 0.00108 0.00199 -0.00138 -0.00012 -0.00209 182 4XX -0.00005 -0.00002 0.00009 0.00000 0.00014 183 4YY 0.00002 0.00003 0.00000 0.00002 0.00005 184 4ZZ 0.00001 0.00007 -0.00009 -0.00001 -0.00008 185 4XY 0.00007 0.00009 -0.00006 0.00000 -0.00010 186 4XZ -0.00001 -0.00003 0.00001 -0.00002 0.00002 187 4YZ 0.00000 0.00006 -0.00002 -0.00001 -0.00002 188 23 H 1S 0.00037 0.00047 -0.00021 -0.00017 -0.00044 189 2S 0.00070 0.00082 -0.00047 -0.00027 -0.00086 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX -0.00315 0.00484 0.35438 34 2PY 0.00192 0.00375 0.02302 0.41151 35 2PZ 0.00214 0.00093 -0.04001 0.00391 0.38400 36 3S -0.19782 0.29071 -0.01227 -0.00351 -0.02808 37 3PX 0.00758 -0.01604 0.19637 -0.01983 0.03216 38 3PY -0.00758 -0.00820 0.00466 0.13002 -0.01757 39 3PZ 0.00298 -0.00462 0.04852 -0.01429 0.17019 40 4XX -0.01132 -0.01296 0.00888 0.00494 -0.00137 41 4YY -0.01838 0.00158 -0.00429 -0.02195 -0.00252 42 4ZZ -0.01398 -0.00730 -0.00780 0.01079 0.00470 43 4XY -0.00162 0.00345 0.00761 -0.00005 -0.00415 44 4XZ 0.00249 -0.00560 -0.00454 -0.00527 0.00116 45 4YZ -0.00081 0.00153 -0.00335 -0.00229 0.01081 46 4 C 1S 0.01252 -0.02297 0.02142 -0.02956 -0.05185 47 2S -0.02336 0.03914 -0.04297 0.05548 0.10797 48 2PX -0.01706 0.03369 0.00054 0.02745 0.08293 49 2PY 0.02350 -0.04868 0.02055 -0.03157 -0.11042 50 2PZ 0.06432 -0.13741 0.10103 -0.12209 -0.23456 51 3S 0.00258 0.02396 -0.09358 0.11182 0.08685 52 3PX -0.00270 0.01327 -0.00001 0.01602 0.03731 53 3PY 0.00571 -0.01148 0.01358 0.00260 -0.05340 54 3PZ 0.01309 -0.04402 0.04347 -0.05775 -0.11717 55 4XX 0.00197 -0.00450 0.00735 -0.00167 -0.00376 56 4YY 0.00081 -0.00222 0.00072 -0.00983 -0.00224 57 4ZZ -0.00456 0.00848 -0.00573 0.00739 0.00104 58 4XY 0.00115 -0.00204 -0.00143 0.00103 -0.00361 59 4XZ 0.00264 -0.00524 -0.00785 -0.00343 -0.00571 60 4YZ -0.00410 0.00767 -0.00392 -0.00341 0.00870 61 5 C 1S -0.00202 0.00420 -0.00310 0.00914 0.00490 62 2S 0.00459 -0.00918 0.00431 -0.01813 -0.01663 63 2PX 0.00180 -0.00336 0.00565 -0.00361 -0.00159 64 2PY -0.01024 0.02612 -0.00235 0.03528 0.03068 65 2PZ -0.00336 0.01374 -0.00368 0.00754 0.02388 66 3S -0.00082 -0.01381 0.04767 -0.07650 0.00219 67 3PX -0.00044 -0.00408 0.00896 -0.00860 0.00186 68 3PY -0.00685 0.01928 -0.00922 0.05188 0.01857 69 3PZ 0.00016 0.00716 -0.01325 0.00332 0.01589 70 4XX -0.00043 0.00105 -0.00160 0.00085 -0.00003 71 4YY -0.00057 0.00088 -0.00257 0.00192 0.00053 72 4ZZ 0.00018 -0.00091 0.00295 -0.00150 0.00092 73 4XY 0.00034 -0.00060 -0.00054 -0.00070 -0.00294 74 4XZ 0.00007 -0.00013 0.00227 -0.00068 0.00232 75 4YZ -0.00151 0.00341 -0.00257 0.00454 0.00723 76 6 C 1S -0.00468 0.00678 -0.00443 0.01024 -0.00218 77 2S 0.00678 -0.01943 0.01493 -0.02846 0.00306 78 2PX -0.00444 0.01495 -0.09410 0.02688 -0.03865 79 2PY -0.01024 0.02846 -0.02687 0.03619 -0.01453 80 2PZ -0.00218 0.00306 -0.03864 0.01452 -0.06996 81 3S 0.02825 -0.03182 -0.02299 -0.03181 0.02406 82 3PX -0.00346 0.01218 -0.08553 0.02907 -0.03407 83 3PY -0.01062 0.00751 0.01953 -0.01165 -0.01762 84 3PZ -0.00234 0.00645 -0.04463 0.01710 -0.05609 85 4XX -0.00045 -0.00045 -0.00092 -0.00052 -0.00105 86 4YY -0.00084 0.00068 -0.00196 0.00122 -0.00053 87 4ZZ -0.00046 0.00014 0.00232 -0.00074 0.00066 88 4XY -0.00044 0.00070 0.00076 0.00097 -0.00145 89 4XZ -0.00005 -0.00038 0.00001 -0.00024 -0.00002 90 4YZ -0.00001 0.00004 -0.00161 0.00042 0.00128 91 7 H 1S -0.00753 0.01707 0.03032 0.01510 -0.01497 92 2S -0.01234 0.02410 0.06563 0.03043 -0.02984 93 8 H 1S 0.01338 -0.02791 -0.03271 -0.00421 0.03215 94 2S 0.01887 -0.03229 -0.07740 0.00143 0.06794 95 9 H 1S -0.05969 0.11295 -0.02942 -0.26416 -0.02261 96 2S -0.01311 0.02597 -0.00928 -0.24494 -0.02196 97 10 H 1S 0.00809 -0.01963 0.02500 -0.00184 -0.02345 98 2S 0.01421 -0.02688 0.08199 -0.01218 -0.02900 99 11 H 1S -0.00421 0.01109 -0.01222 0.01109 0.01092 100 2S -0.00628 0.01442 -0.02774 0.02015 0.01335 101 12 H 1S -0.00252 0.00795 -0.01088 0.00924 -0.00291 102 2S -0.00361 0.01394 -0.03433 0.02541 -0.00578 103 13 H 1S -0.00194 0.00810 0.00893 0.00400 0.02445 104 2S -0.00257 0.00829 0.01197 0.01247 0.03387 105 14 H 1S 0.00810 -0.02346 0.00301 -0.00515 -0.02613 106 2S 0.01255 -0.02989 -0.00776 -0.01032 -0.05902 107 15 C 1S -0.00096 0.00325 -0.00345 0.00441 -0.00066 108 2S 0.00309 -0.00397 0.00801 -0.00651 0.00422 109 2PX 0.00602 -0.01970 0.00550 -0.00668 0.00167 110 2PY -0.00166 0.00257 -0.02186 0.01611 -0.01217 111 2PZ 0.00543 -0.01608 0.01141 -0.00646 0.00573 112 3S -0.00390 -0.01547 0.01233 -0.04107 -0.01991 113 3PX 0.00525 -0.01582 0.01447 -0.00810 0.01702 114 3PY 0.00344 -0.00096 -0.00298 0.01500 0.01066 115 3PZ 0.00095 -0.01385 0.02188 -0.00944 -0.00461 116 4XX -0.00015 0.00009 0.00100 0.00028 0.00082 117 4YY 0.00008 -0.00002 -0.00029 -0.00010 -0.00048 118 4ZZ -0.00011 0.00080 -0.00016 0.00085 0.00001 119 4XY 0.00037 -0.00017 0.00560 -0.00231 0.00325 120 4XZ 0.00016 -0.00052 0.00162 -0.00076 0.00149 121 4YZ 0.00043 -0.00030 0.00505 -0.00154 0.00330 122 16 C 1S -0.00194 0.00260 0.00844 -0.00428 0.00245 123 2S 0.00084 -0.01172 -0.01027 0.00288 -0.00674 124 2PX -0.00439 0.00255 -0.10011 0.03475 -0.05652 125 2PY -0.00057 0.00517 0.02521 -0.01767 0.00963 126 2PZ -0.00772 0.01091 -0.08815 0.02313 -0.05947 127 3S 0.01939 -0.00898 -0.03370 0.03757 0.01771 128 3PX 0.00116 -0.00240 -0.06900 0.02649 -0.05828 129 3PY 0.00042 0.00592 0.01878 0.00967 0.01998 130 3PZ 0.00289 0.00280 -0.07191 0.01844 -0.02543 131 4XX -0.00166 0.00291 -0.00639 0.00236 -0.00506 132 4YY -0.00015 -0.00072 0.00200 -0.00233 0.00114 133 4ZZ 0.00005 -0.00093 0.00300 -0.00031 0.00308 134 4XY 0.00065 -0.00175 0.00232 0.00081 0.00135 135 4XZ -0.00087 0.00215 -0.00444 0.00155 -0.00101 136 4YZ 0.00069 -0.00189 0.00161 0.00050 0.00103 137 17 C 1S 0.00031 0.00016 0.00231 -0.00028 0.00028 138 2S -0.00014 0.00012 -0.00529 0.00125 -0.00036 139 2PX -0.00106 0.00104 -0.00790 0.00130 -0.00107 140 2PY 0.00029 -0.00035 0.00363 0.00068 -0.00186 141 2PZ -0.00089 0.00172 0.00117 -0.00103 0.00273 142 3S -0.00166 -0.00067 -0.01412 0.00313 -0.00051 143 3PX -0.00070 -0.00066 -0.00054 -0.00011 -0.00161 144 3PY -0.00010 0.00080 -0.00118 -0.00034 -0.00115 145 3PZ -0.00012 0.00144 0.01063 -0.00170 0.00865 146 4XX 0.00047 -0.00028 0.00261 -0.00032 0.00062 147 4YY 0.00012 -0.00014 0.00035 -0.00024 0.00036 148 4ZZ -0.00034 0.00032 -0.00260 0.00051 -0.00089 149 4XY -0.00036 0.00075 -0.00234 0.00068 -0.00100 150 4XZ 0.00011 -0.00015 0.00004 0.00016 0.00005 151 4YZ -0.00050 0.00078 -0.00242 0.00047 -0.00097 152 18 H 1S 0.00600 -0.01492 0.02505 -0.00207 0.02148 153 2S 0.00674 -0.01324 0.02739 -0.00707 0.02823 154 19 H 1S -0.00145 0.00102 -0.00985 0.00186 -0.00338 155 2S -0.00192 0.00051 -0.01929 0.00327 -0.01359 156 20 H 1S -0.00218 0.00570 -0.01887 0.00820 -0.01269 157 2S -0.00428 0.00823 -0.02245 0.01241 -0.02171 158 21 O 1S -0.00022 -0.00083 0.00029 -0.00057 -0.00037 159 2S -0.00033 0.00190 -0.00261 0.00159 -0.00241 160 2PX -0.00196 0.01053 -0.00511 0.00636 -0.00385 161 2PY 0.00012 -0.00069 0.00506 -0.00592 0.00207 162 2PZ -0.00038 0.00618 0.01085 -0.00505 0.00367 163 3S 0.00417 0.00260 0.00465 0.00354 0.01628 164 3PX -0.00087 0.00950 -0.00799 0.00668 -0.00036 165 3PY -0.00084 -0.00063 0.00069 -0.00534 -0.00211 166 3PZ -0.00100 0.00695 0.00652 -0.00313 0.00013 167 4XX 0.00013 -0.00070 0.00054 -0.00032 -0.00035 168 4YY -0.00035 0.00001 -0.00039 0.00001 -0.00100 169 4ZZ -0.00059 0.00049 -0.00161 0.00047 -0.00143 170 4XY -0.00006 -0.00032 -0.00006 0.00005 -0.00023 171 4XZ 0.00001 -0.00012 0.00024 -0.00009 0.00015 172 4YZ 0.00000 -0.00005 0.00046 -0.00022 0.00048 173 22 O 1S -0.00006 0.00124 -0.00404 0.00016 0.00063 174 2S 0.00144 -0.00357 0.00923 -0.00011 0.00160 175 2PX 0.00872 -0.01382 0.06019 -0.01145 0.01992 176 2PY -0.00185 0.00158 -0.00859 -0.00101 -0.00434 177 2PZ 0.00816 -0.00917 0.05234 -0.01312 0.02773 178 3S -0.00560 -0.00093 0.01764 -0.00058 -0.01791 179 3PX 0.00393 -0.01001 0.05169 -0.01067 0.01445 180 3PY -0.00167 0.00082 -0.00513 -0.00137 -0.00722 181 3PZ 0.00725 -0.00761 0.04914 -0.01410 0.03125 182 4XX 0.00024 -0.00022 -0.00249 0.00102 -0.00083 183 4YY 0.00041 0.00028 -0.00014 -0.00053 0.00077 184 4ZZ 0.00077 -0.00013 0.00221 -0.00025 0.00242 185 4XY 0.00030 -0.00069 0.00263 -0.00048 0.00036 186 4XZ -0.00009 0.00043 -0.00078 0.00004 -0.00006 187 4YZ 0.00035 -0.00059 0.00104 0.00015 0.00079 188 23 H 1S 0.00142 -0.00087 0.01077 -0.00153 0.00282 189 2S 0.00191 -0.00083 0.02157 -0.00370 0.00566 36 37 38 39 40 36 3S 0.30065 37 3PX -0.02131 0.12488 38 3PY 0.00564 -0.00625 0.05321 39 3PZ -0.02582 0.05270 -0.01514 0.09657 40 4XX -0.01129 0.00518 0.00167 0.00075 0.00149 41 4YY 0.00386 -0.00114 -0.00652 -0.00038 -0.00052 42 4ZZ -0.00678 -0.00449 0.00330 -0.00006 0.00007 43 4XY 0.00321 0.00319 0.00011 -0.00028 0.00000 44 4XZ -0.00351 -0.00169 -0.00145 -0.00063 0.00001 45 4YZ 0.00060 -0.00006 -0.00162 0.00357 -0.00014 46 4 C 1S -0.00158 0.00447 -0.00708 -0.00575 0.00165 47 2S 0.01521 -0.01064 0.01664 0.02431 -0.00384 48 2PX 0.03853 0.00013 0.00296 0.01547 -0.00729 49 2PY -0.03621 0.00742 -0.01298 -0.05085 0.00065 50 2PZ -0.11065 0.03883 -0.01884 -0.09079 0.00545 51 3S 0.00026 -0.04852 0.02853 -0.00062 -0.00365 52 3PX 0.01152 -0.00164 -0.00036 0.00753 -0.00317 53 3PY -0.00988 0.00132 -0.00476 -0.02378 0.00082 54 3PZ -0.02319 0.01620 -0.00275 -0.04788 0.00129 55 4XX -0.00464 0.00410 0.00008 0.00009 0.00055 56 4YY -0.00177 0.00125 -0.00342 -0.00014 -0.00011 57 4ZZ 0.00861 -0.00455 0.00229 -0.00148 -0.00043 58 4XY -0.00248 -0.00119 0.00060 -0.00104 0.00026 59 4XZ -0.00330 -0.00506 -0.00034 -0.00512 -0.00024 60 4YZ 0.00613 -0.00155 -0.00276 0.00416 -0.00030 61 5 C 1S 0.00385 -0.00368 0.00396 0.00182 0.00030 62 2S -0.00944 0.00479 -0.00899 -0.00699 -0.00104 63 2PX -0.01293 -0.00201 -0.00016 0.00416 -0.00016 64 2PY 0.02808 -0.00941 0.01240 0.02231 0.00101 65 2PZ -0.00622 -0.01452 -0.02513 0.02494 0.00235 66 3S -0.01019 0.04236 -0.02365 0.01383 -0.00084 67 3PX -0.00772 0.00406 -0.00202 0.00495 -0.00010 68 3PY 0.01837 -0.01155 0.01565 0.00894 0.00038 69 3PZ -0.00339 -0.01370 -0.01143 0.01345 0.00079 70 4XX 0.00059 -0.00184 -0.00079 -0.00002 0.00012 71 4YY 0.00051 -0.00138 0.00036 -0.00117 -0.00021 72 4ZZ -0.00049 0.00227 0.00067 0.00161 0.00010 73 4XY -0.00113 -0.00075 -0.00018 -0.00084 0.00020 74 4XZ 0.00027 0.00192 -0.00021 0.00237 0.00014 75 4YZ 0.00211 -0.00124 0.00039 0.00342 -0.00004 76 6 C 1S 0.02825 -0.00346 0.01062 -0.00234 -0.00045 77 2S -0.03182 0.01217 -0.00751 0.00645 -0.00045 78 2PX -0.02297 -0.08554 -0.01954 -0.04463 -0.00092 79 2PY 0.03183 -0.02906 -0.01165 -0.01710 0.00052 80 2PZ 0.02406 -0.03406 0.01761 -0.05609 -0.00105 81 3S -0.04410 -0.00579 -0.00614 0.01062 0.00048 82 3PX -0.00579 -0.07057 -0.00673 -0.04022 -0.00074 83 3PY 0.00615 0.00672 -0.01301 -0.00672 0.00022 84 3PZ 0.01063 -0.04022 0.00671 -0.04211 -0.00188 85 4XX 0.00048 -0.00074 -0.00022 -0.00188 0.00046 86 4YY 0.00050 -0.00168 -0.00039 -0.00021 -0.00016 87 4ZZ 0.00055 0.00204 0.00018 0.00145 -0.00017 88 4XY 0.00203 0.00098 0.00099 -0.00105 0.00001 89 4XZ 0.00018 -0.00004 0.00026 0.00010 0.00018 90 4YZ -0.00050 -0.00116 0.00007 0.00136 -0.00007 91 7 H 1S 0.04152 0.02563 0.00659 -0.01358 0.00034 92 2S 0.04888 0.04372 0.01573 -0.01524 0.00109 93 8 H 1S -0.05771 -0.01770 -0.01040 0.00731 0.00307 94 2S -0.05898 -0.03769 -0.01145 0.01284 0.00157 95 9 H 1S 0.11236 -0.00497 -0.08410 -0.00406 -0.00852 96 2S 0.03320 0.01111 -0.07232 0.00217 -0.00501 97 10 H 1S -0.03205 0.01668 0.00582 0.00220 0.00458 98 2S -0.04475 0.04620 -0.00375 0.01691 0.00610 99 11 H 1S 0.01102 -0.00908 -0.00455 0.00279 -0.00024 100 2S 0.01061 -0.02204 -0.00342 -0.00198 -0.00114 101 12 H 1S 0.00542 -0.01175 -0.00990 -0.00326 -0.00021 102 2S 0.01443 -0.02816 -0.00402 -0.00904 -0.00090 103 13 H 1S -0.00360 0.00076 -0.00943 0.02498 0.00137 104 2S 0.00098 0.00618 -0.00177 0.02866 0.00250 105 14 H 1S -0.01620 -0.00408 0.00731 -0.02954 -0.00244 106 2S -0.01438 -0.01446 0.00676 -0.04306 -0.00102 107 15 C 1S -0.00040 -0.00317 -0.00096 -0.00133 -0.00050 108 2S -0.00631 0.00581 -0.00158 0.00434 0.00121 109 2PX 0.01556 0.01646 0.02125 0.00020 0.00642 110 2PY 0.00887 -0.01834 0.00077 -0.01981 0.00219 111 2PZ 0.00403 0.02243 0.01484 -0.00082 0.00551 112 3S -0.00131 0.00671 -0.00008 -0.00728 0.00314 113 3PX 0.00104 0.01961 0.01035 0.00997 0.00457 114 3PY 0.00791 0.00146 0.00611 -0.00096 0.00247 115 3PZ 0.00823 0.02260 0.01130 -0.00260 0.00448 116 4XX 0.00048 0.00095 0.00073 0.00042 0.00002 117 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 118 4ZZ -0.00076 -0.00059 -0.00107 -0.00013 -0.00011 119 4XY -0.00075 0.00378 -0.00101 0.00331 -0.00023 120 4XZ 0.00094 0.00169 0.00101 0.00148 0.00002 121 4YZ -0.00172 0.00388 -0.00112 0.00305 -0.00021 122 16 C 1S 0.00479 -0.00166 -0.00191 0.00396 -0.00149 123 2S 0.00189 0.00230 0.00686 -0.00723 0.00264 124 2PX 0.00880 -0.06594 0.01522 -0.05404 0.00496 125 2PY -0.00295 0.01542 -0.00271 0.01962 -0.00346 126 2PZ 0.03436 -0.06244 0.01961 -0.05024 0.00291 127 3S 0.00634 -0.00809 0.01664 -0.00659 0.00472 128 3PX 0.01131 -0.04891 0.01406 -0.04815 0.00307 129 3PY -0.00142 0.01364 -0.00006 0.01789 -0.00193 130 3PZ 0.01277 -0.04703 0.01041 -0.03219 0.00247 131 4XX 0.00712 -0.00462 0.00312 -0.00457 -0.00044 132 4YY -0.00221 0.00123 -0.00109 0.00142 0.00004 133 4ZZ -0.00432 0.00194 -0.00251 0.00258 0.00018 134 4XY 0.00026 0.00166 0.00187 0.00108 0.00038 135 4XZ 0.00174 -0.00304 0.00075 -0.00144 -0.00023 136 4YZ 0.00001 0.00253 0.00115 -0.00021 0.00043 137 17 C 1S -0.00427 0.00078 -0.00191 0.00078 0.00004 138 2S 0.00569 -0.00092 0.00097 -0.00392 0.00020 139 2PX 0.01577 -0.00104 0.00453 -0.00866 -0.00021 140 2PY -0.00790 -0.00266 0.00141 0.00228 0.00035 141 2PZ 0.01037 0.00060 0.00641 0.00420 -0.00101 142 3S 0.00771 -0.00509 0.00322 -0.00672 0.00069 143 3PX 0.00049 0.00104 -0.00155 -0.00251 0.00030 144 3PY 0.00406 -0.00168 0.00206 -0.00054 -0.00023 145 3PZ -0.00686 0.00525 -0.00533 0.00992 -0.00113 146 4XX -0.00398 0.00129 -0.00246 0.00156 0.00006 147 4YY -0.00117 -0.00005 -0.00051 0.00071 -0.00003 148 4ZZ 0.00503 -0.00109 0.00301 -0.00210 -0.00004 149 4XY 0.00072 -0.00172 0.00061 -0.00133 -0.00015 150 4XZ -0.00051 -0.00013 0.00009 0.00040 0.00006 151 4YZ 0.00383 -0.00104 0.00135 -0.00158 -0.00024 152 18 H 1S -0.01942 0.02451 -0.00644 0.01187 0.00237 153 2S -0.02514 0.02494 -0.01127 0.01828 0.00128 154 19 H 1S 0.02158 -0.00373 0.01273 -0.00671 -0.00017 155 2S 0.03436 -0.00893 0.02261 -0.01662 0.00052 156 20 H 1S 0.00326 -0.01991 -0.00386 -0.01165 -0.00039 157 2S 0.00517 -0.02252 -0.00370 -0.01651 -0.00120 158 21 O 1S 0.00478 -0.00034 0.00292 -0.00037 0.00005 159 2S -0.01174 -0.00062 -0.00710 -0.00261 0.00009 160 2PX -0.01340 -0.00598 -0.01720 -0.00465 -0.00284 161 2PY 0.01504 0.01029 0.00351 0.00628 -0.00057 162 2PZ -0.00939 0.00675 -0.01292 0.01134 -0.00300 163 3S -0.02205 0.00576 -0.01075 0.01417 -0.00127 164 3PX -0.00990 -0.00764 -0.01270 -0.00164 -0.00285 165 3PY 0.01203 0.00556 0.00296 0.00119 -0.00037 166 3PZ -0.00809 0.00205 -0.01201 0.00636 -0.00271 167 4XX -0.00027 0.00061 0.00014 -0.00022 0.00027 168 4YY -0.00009 -0.00059 -0.00005 -0.00109 0.00006 169 4ZZ 0.00112 -0.00155 0.00034 -0.00116 -0.00011 170 4XY 0.00078 -0.00003 0.00066 -0.00012 0.00012 171 4XZ 0.00042 0.00039 0.00024 0.00009 0.00002 172 4YZ -0.00012 0.00021 0.00012 0.00030 -0.00002 173 22 O 1S -0.00071 0.00229 -0.00275 -0.00410 0.00035 174 2S 0.00712 -0.00370 0.00818 0.00912 -0.00046 175 2PX -0.06015 0.03304 -0.03526 0.03603 0.00294 176 2PY 0.03805 0.01208 0.00552 -0.01762 -0.00031 177 2PZ -0.09382 0.02384 -0.05513 0.04422 0.00201 178 3S 0.00110 -0.00862 0.00729 0.00834 -0.00246 179 3PX -0.04693 0.02864 -0.02790 0.02875 0.00148 180 3PY 0.02464 0.00709 0.00345 -0.01325 -0.00033 181 3PZ -0.06967 0.02555 -0.04141 0.04033 0.00128 182 4XX -0.00102 -0.00166 -0.00027 -0.00089 0.00033 183 4YY 0.00234 0.00115 0.00011 -0.00071 -0.00001 184 4ZZ 0.00016 0.00189 0.00023 0.00145 -0.00001 185 4XY -0.00189 0.00172 -0.00110 0.00119 0.00010 186 4XZ -0.00061 -0.00060 -0.00050 -0.00008 0.00002 187 4YZ -0.00343 0.00027 -0.00176 0.00116 0.00021 188 23 H 1S -0.01834 0.00436 -0.01007 0.00828 0.00012 189 2S -0.02971 0.00959 -0.01786 0.01474 -0.00027 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY 0.00013 -0.00035 0.00042 44 4XZ 0.00039 -0.00006 -0.00009 0.00069 45 4YZ 0.00011 0.00004 -0.00027 0.00008 0.00065 46 4 C 1S 0.00168 -0.00512 0.00133 0.00200 -0.00340 47 2S -0.00345 0.00885 -0.00249 -0.00367 0.00664 48 2PX -0.00095 0.00570 0.00081 0.00911 0.00319 49 2PY 0.00950 -0.00773 -0.00065 0.00272 0.00439 50 2PZ 0.00364 0.00068 0.00406 0.00358 -0.00854 51 3S -0.00684 0.01172 -0.00382 -0.00372 0.00655 52 3PX -0.00064 0.00266 0.00044 0.00422 0.00139 53 3PY 0.00362 -0.00391 0.00012 0.00107 0.00182 54 3PZ 0.00256 -0.00033 0.00239 0.00117 -0.00426 55 4XX -0.00029 0.00004 0.00017 -0.00026 -0.00039 56 4YY 0.00085 -0.00055 -0.00004 0.00019 0.00020 57 4ZZ -0.00039 0.00029 0.00001 0.00011 -0.00009 58 4XY -0.00004 -0.00009 -0.00006 -0.00038 -0.00013 59 4XZ 0.00016 0.00052 -0.00012 0.00062 -0.00011 60 4YZ 0.00031 -0.00033 -0.00008 -0.00002 0.00031 61 5 C 1S -0.00148 0.00048 0.00034 -0.00008 -0.00110 62 2S 0.00319 -0.00116 -0.00074 0.00025 0.00199 63 2PX 0.00054 -0.00018 0.00001 -0.00082 0.00032 64 2PY -0.00818 0.00393 0.00173 -0.00099 -0.00724 65 2PZ -0.00101 0.00006 0.00056 0.00056 -0.00107 66 3S 0.00541 -0.00338 -0.00077 0.00033 0.00250 67 3PX 0.00059 -0.00022 0.00018 -0.00058 0.00018 68 3PY -0.00566 0.00313 0.00045 -0.00110 -0.00318 69 3PZ 0.00002 -0.00023 0.00014 0.00060 -0.00055 70 4XX -0.00023 0.00006 0.00006 0.00005 -0.00021 71 4YY 0.00009 0.00022 -0.00008 -0.00008 0.00034 72 4ZZ -0.00009 -0.00005 0.00001 -0.00003 -0.00021 73 4XY 0.00003 -0.00016 -0.00002 -0.00028 -0.00007 74 4XZ 0.00003 -0.00008 -0.00002 0.00001 -0.00004 75 4YZ -0.00020 0.00002 -0.00012 -0.00009 0.00018 76 6 C 1S -0.00084 -0.00046 0.00044 -0.00005 0.00001 77 2S 0.00068 0.00014 -0.00070 -0.00038 -0.00004 78 2PX -0.00196 0.00232 -0.00076 0.00001 0.00161 79 2PY -0.00122 0.00074 0.00097 0.00024 0.00042 80 2PZ -0.00053 0.00066 0.00145 -0.00002 -0.00128 81 3S 0.00050 0.00055 -0.00203 0.00018 0.00050 82 3PX -0.00168 0.00204 -0.00098 -0.00004 0.00116 83 3PY 0.00039 -0.00018 0.00099 -0.00026 0.00007 84 3PZ -0.00021 0.00145 0.00105 0.00010 -0.00136 85 4XX -0.00016 -0.00017 -0.00001 0.00019 0.00007 86 4YY 0.00037 -0.00008 0.00015 0.00005 0.00004 87 4ZZ -0.00008 0.00018 -0.00005 -0.00012 -0.00014 88 4XY -0.00015 0.00005 -0.00013 -0.00004 0.00005 89 4XZ 0.00005 -0.00012 0.00004 0.00005 0.00000 90 4YZ -0.00004 0.00014 0.00005 0.00000 -0.00025 91 7 H 1S -0.00257 0.00002 -0.00085 -0.00030 0.00058 92 2S -0.00387 -0.00050 -0.00037 -0.00117 0.00017 93 8 H 1S -0.00534 0.00632 -0.00350 -0.00387 0.00211 94 2S -0.00515 0.00695 -0.00520 -0.00176 0.00393 95 9 H 1S 0.01671 -0.00993 0.00155 0.00194 0.00169 96 2S 0.01588 -0.00874 0.00135 0.00309 0.00104 97 10 H 1S -0.00287 0.00116 0.00001 -0.00707 -0.00220 98 2S -0.00199 -0.00220 0.00147 -0.00575 -0.00328 99 11 H 1S -0.00155 0.00123 0.00018 0.00082 -0.00098 100 2S -0.00211 0.00239 0.00041 0.00093 -0.00075 101 12 H 1S 0.00086 -0.00008 0.00059 0.00022 0.00041 102 2S 0.00150 -0.00030 0.00078 0.00062 0.00057 103 13 H 1S -0.00100 -0.00013 0.00010 -0.00069 -0.00105 104 2S -0.00204 -0.00038 -0.00006 -0.00099 -0.00117 105 14 H 1S -0.00242 0.00811 0.00106 0.00402 -0.00144 106 2S -0.00166 0.00534 0.00102 0.00503 -0.00280 107 15 C 1S -0.00011 0.00057 0.00027 -0.00026 0.00015 108 2S 0.00040 -0.00090 -0.00041 0.00034 -0.00011 109 2PX -0.00097 -0.00319 -0.00142 0.00302 -0.00055 110 2PY -0.00126 -0.00002 0.00057 0.00109 0.00046 111 2PZ -0.00060 -0.00255 -0.00100 0.00228 -0.00052 112 3S 0.00159 -0.00306 -0.00029 0.00172 -0.00055 113 3PX -0.00070 -0.00203 -0.00087 0.00155 -0.00013 114 3PY -0.00134 -0.00063 0.00000 0.00055 0.00041 115 3PZ -0.00045 -0.00256 -0.00032 0.00176 -0.00045 116 4XX -0.00003 -0.00003 0.00001 0.00002 -0.00004 117 4YY 0.00000 -0.00004 -0.00001 0.00003 -0.00001 118 4ZZ 0.00000 0.00012 0.00007 -0.00008 0.00007 119 4XY 0.00013 -0.00002 0.00010 -0.00023 0.00004 120 4XZ 0.00001 -0.00009 -0.00005 -0.00002 0.00000 121 4YZ 0.00009 0.00009 0.00009 -0.00015 0.00003 122 16 C 1S 0.00012 -0.00031 0.00016 -0.00082 0.00007 123 2S -0.00134 -0.00051 -0.00064 0.00233 -0.00042 124 2PX -0.00229 -0.00005 -0.00256 0.00541 -0.00117 125 2PY 0.00230 -0.00012 -0.00041 -0.00262 -0.00042 126 2PZ -0.00079 -0.00138 -0.00185 0.00200 -0.00099 127 3S -0.00364 -0.00023 -0.00142 0.00285 0.00038 128 3PX -0.00184 0.00014 -0.00135 0.00369 -0.00132 129 3PY -0.00001 0.00089 -0.00003 -0.00203 0.00012 130 3PZ -0.00113 -0.00026 -0.00168 0.00204 0.00000 131 4XX 0.00003 0.00011 0.00002 -0.00022 -0.00008 132 4YY 0.00015 -0.00007 -0.00001 0.00004 0.00001 133 4ZZ -0.00003 0.00003 0.00004 0.00003 0.00010 134 4XY -0.00013 -0.00018 -0.00002 0.00006 0.00001 135 4XZ 0.00003 0.00010 -0.00009 -0.00003 0.00000 136 4YZ -0.00015 -0.00011 -0.00003 0.00023 -0.00001 137 17 C 1S 0.00013 0.00003 0.00003 -0.00016 -0.00007 138 2S -0.00018 0.00009 0.00003 0.00059 0.00011 139 2PX -0.00006 0.00010 0.00012 0.00040 0.00005 140 2PY -0.00002 -0.00026 0.00017 -0.00029 -0.00002 141 2PZ 0.00037 0.00014 0.00013 -0.00018 0.00016 142 3S -0.00020 -0.00002 -0.00016 0.00113 0.00013 143 3PX 0.00012 -0.00010 0.00009 0.00002 0.00009 144 3PY 0.00008 -0.00009 0.00006 -0.00014 0.00004 145 3PZ 0.00041 0.00050 0.00026 -0.00024 0.00028 146 4XX 0.00002 0.00004 0.00004 -0.00007 0.00002 147 4YY 0.00002 0.00002 -0.00003 0.00003 0.00000 148 4ZZ -0.00004 -0.00008 -0.00001 0.00000 -0.00001 149 4XY 0.00002 0.00010 0.00001 -0.00004 0.00001 150 4XZ -0.00002 -0.00001 -0.00002 0.00002 0.00000 151 4YZ 0.00002 0.00009 0.00000 -0.00009 0.00001 152 18 H 1S -0.00130 0.00016 0.00041 0.00177 0.00041 153 2S -0.00061 0.00053 0.00025 0.00071 0.00067 154 19 H 1S -0.00012 -0.00023 0.00000 0.00017 -0.00002 155 2S -0.00042 -0.00083 -0.00028 0.00005 -0.00029 156 20 H 1S -0.00023 0.00048 0.00024 -0.00001 0.00028 157 2S -0.00023 0.00102 0.00025 -0.00013 0.00010 158 21 O 1S -0.00013 -0.00024 -0.00001 0.00001 -0.00001 159 2S 0.00025 0.00047 0.00007 0.00013 -0.00003 160 2PX 0.00074 0.00252 0.00087 -0.00149 0.00036 161 2PY 0.00051 -0.00016 -0.00024 -0.00050 0.00001 162 2PZ 0.00126 0.00186 0.00054 -0.00179 0.00037 163 3S 0.00029 0.00152 -0.00019 -0.00050 0.00001 164 3PX 0.00057 0.00228 0.00059 -0.00134 0.00031 165 3PY 0.00046 -0.00020 -0.00018 -0.00030 -0.00001 166 3PZ 0.00102 0.00155 0.00056 -0.00155 0.00033 167 4XX -0.00002 -0.00012 -0.00002 0.00009 0.00000 168 4YY -0.00002 -0.00004 0.00003 0.00004 -0.00001 169 4ZZ -0.00001 0.00003 0.00002 -0.00003 0.00001 170 4XY -0.00005 -0.00008 -0.00001 0.00007 -0.00001 171 4XZ -0.00001 -0.00002 0.00000 0.00001 0.00000 172 4YZ 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 173 22 O 1S 0.00017 0.00016 -0.00005 0.00011 0.00000 174 2S -0.00051 -0.00055 0.00017 -0.00025 0.00013 175 2PX -0.00017 -0.00088 0.00094 0.00017 0.00009 176 2PY 0.00000 -0.00001 0.00031 -0.00046 -0.00005 177 2PZ 0.00057 0.00045 -0.00014 0.00175 0.00007 178 3S 0.00010 0.00027 0.00047 -0.00071 -0.00071 179 3PX 0.00019 -0.00035 0.00084 -0.00011 -0.00009 180 3PY 0.00005 0.00007 0.00030 -0.00019 -0.00017 181 3PZ 0.00055 0.00015 0.00014 0.00076 0.00036 182 4XX -0.00011 -0.00007 -0.00008 0.00020 0.00001 183 4YY 0.00002 -0.00005 0.00002 -0.00001 0.00004 184 4ZZ -0.00003 -0.00002 0.00004 -0.00007 0.00006 185 4XY 0.00001 -0.00005 0.00003 -0.00002 -0.00002 186 4XZ 0.00003 0.00000 -0.00003 -0.00005 0.00000 187 4YZ -0.00004 0.00000 -0.00003 0.00017 0.00002 188 23 H 1S 0.00009 0.00020 0.00012 -0.00031 0.00004 189 2S 0.00042 0.00041 0.00035 -0.00087 0.00013 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.05341 0.30682 48 2PX 0.00089 -0.00094 0.41188 49 2PY 0.00199 -0.00121 0.00499 0.38124 50 2PZ -0.00339 0.00249 0.00312 -0.00574 0.38896 51 3S -0.18586 0.27975 0.00648 0.00793 -0.02478 52 3PX 0.00226 -0.00385 0.18595 0.00356 -0.00071 53 3PY -0.00044 -0.00253 -0.00076 0.17352 -0.00966 54 3PZ -0.00163 0.00937 -0.00744 -0.00608 0.17988 55 4XX -0.01787 0.00019 -0.01071 -0.01029 0.01116 56 4YY -0.01551 -0.00514 -0.00056 0.01508 -0.00103 57 4ZZ -0.01630 -0.00351 0.01052 -0.00819 -0.00580 58 4XY -0.00055 0.00106 -0.01581 -0.00029 -0.00039 59 4XZ -0.00050 0.00110 0.01496 0.00054 0.01186 60 4YZ 0.00140 -0.00269 0.00004 0.00068 -0.01284 61 5 C 1S 0.01015 -0.01941 -0.00027 -0.06234 0.00369 62 2S -0.01941 0.03034 0.00113 0.12842 -0.00769 63 2PX -0.00027 0.00112 -0.00075 -0.00198 -0.00493 64 2PY 0.06234 -0.12842 0.00196 -0.31488 0.00214 65 2PZ 0.00368 -0.00767 -0.00493 -0.00209 0.00696 66 3S 0.00627 0.00956 -0.00445 0.12579 -0.00426 67 3PX -0.00051 0.00149 -0.00514 -0.00285 0.00109 68 3PY 0.01398 -0.04159 0.00013 -0.14639 -0.01478 69 3PZ 0.00321 -0.00962 0.00073 0.00209 -0.00677 70 4XX 0.00206 -0.00506 0.00024 -0.00708 0.00043 71 4YY -0.00683 0.01180 0.00037 0.00827 0.00046 72 4ZZ 0.00208 -0.00477 -0.00063 -0.00813 0.00082 73 4XY 0.00001 -0.00002 -0.01155 -0.00033 -0.00029 74 4XZ 0.00011 -0.00018 -0.00064 0.00060 -0.00059 75 4YZ 0.00032 -0.00030 -0.00043 0.00007 -0.01048 76 6 C 1S -0.00202 0.00459 0.00180 0.01024 -0.00337 77 2S 0.00420 -0.00918 -0.00336 -0.02611 0.01375 78 2PX -0.00310 0.00431 0.00565 0.00235 -0.00368 79 2PY -0.00914 0.01813 0.00361 0.03528 -0.00755 80 2PZ 0.00490 -0.01664 -0.00159 -0.03068 0.02388 81 3S 0.00385 -0.00944 -0.01294 -0.02808 -0.00622 82 3PX -0.00368 0.00480 -0.00201 0.00941 -0.01452 83 3PY -0.00396 0.00899 0.00017 0.01240 0.02514 84 3PZ 0.00182 -0.00699 0.00416 -0.02231 0.02493 85 4XX 0.00030 -0.00104 -0.00016 -0.00101 0.00235 86 4YY -0.00148 0.00319 0.00054 0.00818 -0.00101 87 4ZZ 0.00048 -0.00116 -0.00018 -0.00392 0.00006 88 4XY -0.00034 0.00074 -0.00001 0.00173 -0.00056 89 4XZ -0.00008 0.00025 -0.00082 0.00099 0.00056 90 4YZ 0.00110 -0.00199 -0.00032 -0.00724 0.00107 91 7 H 1S -0.00090 0.00147 -0.00009 0.00103 -0.00298 92 2S -0.00047 -0.00004 -0.00382 0.00098 0.00410 93 8 H 1S -0.00710 0.01561 0.01136 -0.01106 -0.03375 94 2S -0.00909 0.02151 0.02680 -0.01593 -0.06649 95 9 H 1S 0.01166 -0.02374 -0.00667 0.03133 0.03239 96 2S 0.01409 -0.02635 -0.01506 0.05916 0.06668 97 10 H 1S -0.05307 0.10305 -0.24405 -0.09283 0.06756 98 2S -0.00471 0.02008 -0.21324 -0.07582 0.05580 99 11 H 1S 0.00761 -0.02000 0.02272 -0.02939 -0.00278 100 2S 0.00792 -0.01756 0.04406 -0.05180 -0.00223 101 12 H 1S -0.00717 0.01458 0.00152 0.03618 -0.00435 102 2S -0.00907 0.01876 0.00485 0.06045 -0.01995 103 13 H 1S 0.00840 -0.02008 -0.01885 -0.02734 -0.01613 104 2S 0.01010 -0.02084 -0.03502 -0.05262 -0.02228 105 14 H 1S -0.05287 0.10195 0.18027 -0.08045 0.17916 106 2S -0.00700 0.02105 0.16496 -0.06621 0.15931 107 15 C 1S -0.00135 0.00331 -0.00010 0.00131 -0.00447 108 2S 0.00251 -0.00446 0.00034 -0.00181 0.00621 109 2PX 0.00749 -0.01643 -0.00553 -0.00836 0.02317 110 2PY 0.00026 -0.00226 -0.00294 -0.00296 -0.00041 111 2PZ 0.00676 -0.01383 -0.00340 -0.00670 0.01780 112 3S 0.00525 -0.02179 0.00053 -0.00380 0.04390 113 3PX 0.00501 -0.00780 -0.01195 -0.01243 0.01017 114 3PY 0.00098 0.00160 -0.00919 -0.00419 -0.00922 115 3PZ 0.00473 -0.01516 -0.00205 -0.00047 0.02307 116 4XX 0.00003 0.00002 0.00010 -0.00020 -0.00037 117 4YY -0.00008 0.00002 0.00039 0.00053 0.00052 118 4ZZ -0.00049 0.00104 -0.00049 0.00051 -0.00123 119 4XY -0.00020 0.00069 -0.00069 -0.00008 -0.00080 120 4XZ 0.00000 0.00019 -0.00064 -0.00001 -0.00047 121 4YZ -0.00011 0.00086 -0.00045 -0.00028 -0.00108 122 16 C 1S -0.00160 0.00237 -0.00275 0.00037 -0.00219 123 2S 0.00232 -0.00724 0.00839 0.00112 0.01167 124 2PX 0.00601 -0.01600 0.01449 -0.00147 0.01970 125 2PY -0.00138 0.00410 -0.00285 0.00184 -0.00129 126 2PZ 0.00522 -0.01806 0.01389 0.00170 0.01865 127 3S 0.00606 -0.00124 0.00166 -0.00813 -0.01871 128 3PX 0.00470 -0.01725 0.02394 -0.00042 0.03175 129 3PY -0.00098 0.01047 -0.00749 -0.00131 -0.02065 130 3PZ 0.00664 -0.00697 0.00779 -0.00013 0.00120 131 4XX -0.00063 0.00056 -0.00092 0.00003 -0.00036 132 4YY 0.00003 -0.00028 0.00017 0.00039 0.00086 133 4ZZ -0.00062 0.00051 -0.00050 0.00048 -0.00154 134 4XY 0.00037 -0.00055 -0.00007 -0.00037 0.00068 135 4XZ -0.00066 0.00101 -0.00114 -0.00007 -0.00209 136 4YZ 0.00023 -0.00046 -0.00049 -0.00025 0.00104 137 17 C 1S -0.00065 0.00136 -0.00329 -0.00005 0.00042 138 2S 0.00155 -0.00372 0.00906 -0.00032 -0.00082 139 2PX 0.00189 -0.00416 0.00785 -0.00096 -0.00237 140 2PY 0.00001 0.00040 -0.00185 0.00005 0.00246 141 2PZ 0.00280 -0.00422 0.01831 0.00432 -0.00495 142 3S 0.00356 -0.00478 0.01117 0.00019 -0.00239 143 3PX -0.00052 0.00167 -0.00735 0.00475 -0.00092 144 3PY 0.00086 -0.00110 0.00495 0.00071 0.00067 145 3PZ 0.00189 -0.00206 0.01917 0.00415 -0.00710 146 4XX -0.00032 0.00025 -0.00064 0.00036 0.00001 147 4YY -0.00006 0.00027 -0.00022 0.00026 -0.00012 148 4ZZ 0.00026 -0.00041 0.00038 -0.00035 -0.00005 149 4XY -0.00015 0.00060 -0.00009 -0.00014 -0.00029 150 4XZ -0.00001 0.00004 -0.00050 -0.00006 -0.00002 151 4YZ -0.00031 0.00062 -0.00027 -0.00019 -0.00046 152 18 H 1S 0.00045 0.00109 -0.00161 -0.00109 -0.00103 153 2S 0.00048 0.00573 -0.00506 0.00098 -0.00802 154 19 H 1S 0.00270 -0.00472 0.00803 -0.00102 -0.00060 155 2S -0.00011 -0.00129 -0.01068 -0.00204 0.00671 156 20 H 1S -0.00132 0.00099 0.00111 0.00171 -0.00124 157 2S -0.00232 0.00125 0.00626 0.00757 -0.00091 158 21 O 1S 0.00035 -0.00090 0.00001 -0.00021 0.00074 159 2S -0.00036 0.00121 -0.00059 0.00148 -0.00001 160 2PX -0.00403 0.00893 0.00209 -0.00085 -0.00993 161 2PY -0.00108 0.00204 -0.00350 0.00314 -0.00004 162 2PZ -0.00486 0.01104 -0.00418 0.00133 -0.00777 163 3S -0.00302 0.00783 0.00133 -0.00365 -0.01230 164 3PX -0.00391 0.00955 0.00212 -0.00073 -0.01197 165 3PY -0.00036 0.00118 -0.00402 0.00359 0.00176 166 3PZ -0.00478 0.00936 -0.00349 0.00254 -0.00680 167 4XX 0.00039 -0.00038 -0.00086 0.00007 0.00102 168 4YY 0.00020 -0.00039 0.00015 0.00010 0.00069 169 4ZZ 0.00013 0.00006 0.00014 0.00042 -0.00005 170 4XY 0.00012 -0.00032 -0.00016 -0.00007 0.00049 171 4XZ 0.00004 -0.00003 -0.00017 -0.00007 0.00004 172 4YZ 0.00012 -0.00006 -0.00007 -0.00019 -0.00002 173 22 O 1S -0.00055 0.00099 -0.00447 -0.00124 -0.00164 174 2S 0.00228 -0.00252 0.00961 0.00339 0.00098 175 2PX 0.00379 -0.01216 0.01821 0.00614 0.00592 176 2PY -0.00114 -0.00119 -0.00505 -0.00451 0.00075 177 2PZ 0.00311 -0.00877 0.02212 0.00844 -0.00283 178 3S -0.00116 -0.00488 0.02701 0.00436 0.01800 179 3PX 0.00096 -0.00699 0.01209 0.00447 0.00652 180 3PY -0.00085 -0.00248 0.00199 -0.00334 0.00534 181 3PZ 0.00116 -0.00346 0.01266 0.00584 -0.00686 182 4XX 0.00046 -0.00072 0.00019 0.00039 0.00000 183 4YY 0.00040 -0.00042 0.00023 -0.00003 -0.00064 184 4ZZ 0.00021 0.00056 -0.00143 -0.00010 -0.00159 185 4XY 0.00008 -0.00060 0.00078 0.00045 0.00066 186 4XZ -0.00030 0.00048 -0.00179 -0.00033 -0.00045 187 4YZ 0.00031 -0.00067 0.00146 0.00046 -0.00005 188 23 H 1S -0.00148 0.00242 -0.00372 0.00104 0.00045 189 2S -0.00291 0.00563 -0.00933 0.00522 -0.00187 51 52 53 54 55 51 3S 0.30208 52 3PX 0.00138 0.08584 53 3PY 0.00728 0.00186 0.08588 54 3PZ -0.00699 -0.00654 -0.00766 0.09074 55 4XX -0.00035 -0.00491 -0.00456 0.00529 0.00113 56 4YY -0.00514 -0.00020 0.00601 -0.00086 -0.00033 57 4ZZ -0.00015 0.00477 -0.00318 -0.00239 -0.00017 58 4XY 0.00117 -0.00724 0.00004 0.00023 0.00040 59 4XZ 0.00235 0.00665 -0.00025 0.00508 -0.00023 60 4YZ -0.00250 0.00017 0.00091 -0.00612 -0.00042 61 5 C 1S 0.00627 -0.00051 -0.01398 0.00321 0.00206 62 2S 0.00956 0.00149 0.04158 -0.00963 -0.00506 63 2PX -0.00445 -0.00514 -0.00014 0.00073 0.00024 64 2PY -0.12579 0.00284 -0.14639 -0.00207 0.00708 65 2PZ -0.00424 0.00109 0.01480 -0.00677 0.00043 66 3S -0.03255 -0.00252 0.03364 -0.00816 -0.00421 67 3PX -0.00252 -0.00533 -0.00180 0.00276 0.00048 68 3PY -0.03364 0.00180 -0.06475 -0.00905 0.00296 69 3PZ -0.00816 0.00275 0.00906 -0.00863 -0.00045 70 4XX -0.00421 0.00048 -0.00296 -0.00045 0.00013 71 4YY 0.01297 0.00018 0.00461 0.00072 -0.00014 72 4ZZ -0.00656 -0.00073 -0.00444 0.00072 0.00028 73 4XY 0.00016 -0.00535 0.00021 0.00024 0.00031 74 4XZ -0.00163 -0.00063 0.00052 -0.00015 0.00004 75 4YZ -0.00039 -0.00012 0.00009 -0.00526 -0.00030 76 6 C 1S -0.00082 -0.00043 0.00685 0.00016 -0.00043 77 2S -0.01381 -0.00408 -0.01928 0.00716 0.00105 78 2PX 0.04768 0.00897 0.00922 -0.01326 -0.00160 79 2PY 0.07650 0.00860 0.05188 -0.00333 -0.00085 80 2PZ 0.00218 0.00186 -0.01857 0.01589 -0.00002 81 3S -0.01019 -0.00772 -0.01838 -0.00339 0.00059 82 3PX 0.04237 0.00407 0.01155 -0.01371 -0.00184 83 3PY 0.02365 0.00202 0.01565 0.01143 0.00079 84 3PZ 0.01383 0.00495 -0.00894 0.01345 -0.00002 85 4XX -0.00084 -0.00010 -0.00038 0.00079 0.00012 86 4YY 0.00541 0.00059 0.00566 0.00002 -0.00023 87 4ZZ -0.00338 -0.00022 -0.00313 -0.00023 0.00006 88 4XY 0.00077 -0.00018 0.00045 -0.00014 -0.00006 89 4XZ 0.00033 -0.00058 0.00110 0.00060 0.00005 90 4YZ -0.00250 -0.00018 -0.00318 0.00055 0.00021 91 7 H 1S 0.00354 -0.00130 -0.00023 -0.00070 0.00044 92 2S -0.00168 -0.00383 -0.00067 0.00421 0.00114 93 8 H 1S 0.04176 0.00461 -0.01304 -0.02990 -0.00119 94 2S 0.05147 0.01219 -0.01570 -0.04621 -0.00276 95 9 H 1S -0.06426 -0.00613 0.00753 0.02545 -0.00156 96 2S -0.06879 -0.00960 0.01769 0.03802 -0.00043 97 10 H 1S 0.08094 -0.11186 -0.04140 0.03916 0.01149 98 2S -0.00680 -0.09432 -0.02998 0.02566 0.01043 99 11 H 1S -0.01941 0.01473 -0.01811 -0.00845 -0.00095 100 2S -0.00380 0.02327 -0.02463 -0.00581 -0.00070 101 12 H 1S 0.04599 0.00396 0.03698 -0.00020 -0.00081 102 2S 0.05206 0.00611 0.04915 -0.00659 -0.00228 103 13 H 1S -0.03335 -0.00937 -0.01272 -0.01224 0.00038 104 2S -0.03229 -0.01824 -0.02122 -0.01141 0.00188 105 14 H 1S 0.09108 0.07909 -0.04179 0.08295 0.00243 106 2S 0.01902 0.07322 -0.03399 0.07121 0.00131 107 15 C 1S 0.00485 0.00199 -0.00085 -0.00127 -0.00017 108 2S -0.00904 -0.00102 0.00100 0.00195 0.00043 109 2PX -0.04193 -0.01623 -0.00751 0.01814 0.00142 110 2PY 0.00883 -0.00246 -0.00146 -0.00012 -0.00011 111 2PZ -0.03613 -0.00600 -0.01048 0.01475 0.00137 112 3S -0.04200 -0.00318 -0.00214 0.02034 0.00139 113 3PX -0.02840 -0.01262 -0.00969 0.00942 0.00147 114 3PY 0.00534 -0.00702 -0.00077 -0.00151 0.00037 115 3PZ -0.03138 -0.00618 -0.00395 0.01530 0.00129 116 4XX -0.00109 0.00047 -0.00025 -0.00021 0.00000 117 4YY 0.00032 -0.00016 0.00050 0.00046 0.00000 118 4ZZ 0.00204 -0.00013 0.00008 -0.00077 -0.00004 119 4XY 0.00000 -0.00060 -0.00040 -0.00015 0.00007 120 4XZ -0.00124 -0.00079 -0.00020 0.00019 0.00003 121 4YZ -0.00020 0.00027 -0.00075 -0.00030 0.00007 122 16 C 1S 0.00255 -0.00447 0.00152 -0.00310 -0.00041 123 2S -0.00749 0.00430 0.00069 0.00600 0.00046 124 2PX -0.01135 0.01166 0.00822 0.00175 -0.00106 125 2PY -0.00174 -0.00524 0.00237 0.00097 -0.00006 126 2PZ -0.00089 -0.00415 0.00976 0.00683 -0.00134 127 3S 0.00820 0.00074 -0.00022 -0.00599 0.00009 128 3PX -0.00614 0.01151 0.00630 0.01038 -0.00074 129 3PY 0.01294 -0.00524 -0.00020 -0.00827 -0.00012 130 3PZ 0.00619 0.00038 0.00481 -0.00123 -0.00114 131 4XX 0.00265 -0.00163 -0.00103 0.00221 -0.00015 132 4YY -0.00173 0.00055 0.00030 -0.00003 0.00004 133 4ZZ 0.00032 0.00056 0.00096 -0.00250 0.00005 134 4XY -0.00252 -0.00074 -0.00040 0.00078 0.00009 135 4XZ 0.00127 -0.00019 -0.00011 -0.00054 -0.00012 136 4YZ -0.00140 -0.00029 -0.00086 0.00120 0.00013 137 17 C 1S 0.00215 -0.00092 -0.00061 -0.00086 -0.00002 138 2S -0.00212 0.00274 0.00100 0.00004 -0.00013 139 2PX -0.00321 0.00252 0.00027 0.00164 0.00008 140 2PY -0.00569 -0.00021 -0.00102 0.00025 0.00010 141 2PZ -0.01750 0.00966 0.00547 0.00070 -0.00011 142 3S -0.00294 0.00370 0.00052 0.00040 -0.00031 143 3PX 0.00222 -0.00300 0.00295 -0.00092 0.00023 144 3PY -0.00042 -0.00015 -0.00061 0.00171 -0.00022 145 3PZ -0.00571 0.01055 0.00459 -0.00645 -0.00043 146 4XX 0.00118 0.00002 0.00041 -0.00132 0.00004 147 4YY -0.00037 0.00006 0.00036 -0.00059 -0.00002 148 4ZZ -0.00068 -0.00030 -0.00068 0.00184 -0.00001 149 4XY 0.00087 -0.00002 -0.00095 0.00079 -0.00006 150 4XZ -0.00078 -0.00006 0.00017 -0.00014 0.00002 151 4YZ 0.00189 -0.00109 -0.00100 0.00153 -0.00005 152 18 H 1S -0.00629 0.00654 -0.00366 -0.00271 0.00098 153 2S -0.00090 0.00371 -0.00288 -0.00758 0.00068 154 19 H 1S -0.01210 0.00231 0.00034 0.00659 0.00011 155 2S -0.00942 -0.00804 -0.00286 0.01557 0.00053 156 20 H 1S 0.01425 -0.00070 0.00473 -0.00305 -0.00050 157 2S 0.01825 0.00230 0.00674 -0.00338 -0.00091 158 21 O 1S -0.00140 -0.00066 -0.00031 0.00119 0.00004 159 2S 0.00520 0.00116 0.00170 -0.00313 -0.00018 160 2PX 0.02578 0.00458 -0.00795 -0.00207 -0.00035 161 2PY 0.00373 -0.01137 0.00147 0.00663 0.00002 162 2PZ 0.01642 -0.00983 -0.00789 0.00188 -0.00015 163 3S 0.00765 0.00274 -0.00055 -0.01042 -0.00035 164 3PX 0.02367 0.00319 -0.00613 -0.00363 -0.00055 165 3PY 0.00327 -0.00885 0.00121 0.00584 0.00000 166 3PZ 0.01701 -0.00548 -0.00420 -0.00022 -0.00026 167 4XX -0.00092 -0.00070 -0.00017 0.00061 0.00007 168 4YY -0.00005 0.00042 0.00011 0.00010 0.00001 169 4ZZ 0.00064 0.00017 0.00045 0.00006 -0.00005 170 4XY -0.00066 -0.00030 0.00028 0.00015 0.00001 171 4XZ -0.00026 -0.00021 -0.00025 0.00019 0.00001 172 4YZ -0.00011 0.00039 0.00016 -0.00026 0.00000 173 22 O 1S 0.00837 -0.00231 -0.00265 0.00095 0.00014 174 2S -0.01855 0.00415 0.00504 -0.00118 -0.00029 175 2PX -0.01250 0.01345 0.01906 -0.02776 0.00093 176 2PY 0.03108 -0.01808 -0.00893 0.01362 0.00024 177 2PZ -0.02062 0.03042 0.03008 -0.04823 0.00025 178 3S -0.02749 0.01420 0.00734 0.00314 -0.00059 179 3PX -0.00875 0.01045 0.01350 -0.01961 0.00078 180 3PY 0.01879 -0.00957 -0.00610 0.01099 0.00013 181 3PZ -0.01344 0.01983 0.02006 -0.03603 0.00032 182 4XX -0.00045 0.00034 0.00079 -0.00089 -0.00003 183 4YY 0.00149 -0.00081 -0.00051 0.00054 -0.00002 184 4ZZ -0.00029 -0.00048 -0.00047 -0.00017 0.00005 185 4XY -0.00034 0.00029 0.00084 -0.00070 0.00005 186 4XZ 0.00070 -0.00073 0.00010 -0.00054 0.00002 187 4YZ -0.00141 0.00148 0.00138 -0.00194 0.00000 188 23 H 1S 0.00558 -0.00050 0.00113 -0.00515 0.00001 189 2S 0.00912 -0.00122 0.00426 -0.01009 0.00014 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00033 0.00105 58 4XY -0.00003 -0.00038 0.00096 59 4XZ -0.00007 0.00033 -0.00054 0.00130 60 4YZ 0.00025 0.00018 -0.00004 -0.00042 0.00091 61 5 C 1S -0.00683 0.00208 -0.00001 0.00011 -0.00032 62 2S 0.01180 -0.00477 0.00002 -0.00018 0.00030 63 2PX 0.00037 -0.00063 0.01155 -0.00064 0.00043 64 2PY -0.00827 0.00813 -0.00033 -0.00060 0.00007 65 2PZ 0.00046 0.00082 0.00029 -0.00059 0.01048 66 3S 0.01297 -0.00656 -0.00016 -0.00163 0.00038 67 3PX 0.00018 -0.00073 0.00535 -0.00063 0.00012 68 3PY -0.00461 0.00444 0.00020 -0.00052 0.00009 69 3PZ 0.00072 0.00072 -0.00024 -0.00015 0.00526 70 4XX -0.00014 0.00028 -0.00031 0.00004 0.00030 71 4YY -0.00006 -0.00018 0.00002 0.00013 -0.00010 72 4ZZ -0.00018 0.00011 0.00028 -0.00008 -0.00016 73 4XY -0.00002 -0.00028 0.00089 -0.00042 0.00003 74 4XZ 0.00013 -0.00008 0.00042 -0.00011 0.00036 75 4YZ 0.00010 0.00016 0.00003 -0.00036 0.00065 76 6 C 1S -0.00057 0.00018 -0.00034 0.00007 0.00151 77 2S 0.00088 -0.00091 0.00060 -0.00013 -0.00341 78 2PX -0.00257 0.00295 0.00054 0.00227 0.00257 79 2PY -0.00192 0.00150 -0.00070 0.00068 0.00453 80 2PZ 0.00053 0.00092 0.00295 0.00231 -0.00723 81 3S 0.00051 -0.00049 0.00114 0.00027 -0.00211 82 3PX -0.00138 0.00226 0.00075 0.00192 0.00124 83 3PY -0.00036 -0.00067 -0.00018 0.00021 0.00038 84 3PZ -0.00117 0.00161 0.00084 0.00237 -0.00342 85 4XX -0.00021 0.00010 -0.00020 0.00014 0.00004 86 4YY 0.00009 -0.00009 -0.00003 0.00003 0.00020 87 4ZZ 0.00022 -0.00005 0.00016 -0.00008 -0.00002 88 4XY 0.00008 -0.00001 -0.00002 0.00002 -0.00012 89 4XZ -0.00008 -0.00003 0.00028 0.00001 0.00009 90 4YZ -0.00034 0.00021 -0.00007 0.00004 0.00018 91 7 H 1S -0.00008 0.00018 0.00020 -0.00062 -0.00110 92 2S -0.00033 -0.00007 0.00068 -0.00148 -0.00253 93 8 H 1S 0.00008 -0.00017 -0.00039 0.00149 0.00084 94 2S -0.00017 0.00099 -0.00092 0.00197 0.00199 95 9 H 1S 0.00650 -0.00183 -0.00121 0.00093 0.00478 96 2S 0.00718 -0.00457 -0.00058 0.00158 0.00206 97 10 H 1S -0.00486 -0.00663 0.01023 -0.00742 -0.00360 98 2S -0.00282 -0.00647 0.00917 -0.00856 -0.00244 99 11 H 1S 0.00174 0.00161 -0.00761 0.00092 0.00178 100 2S -0.00149 0.00325 -0.00741 0.00198 0.00144 101 12 H 1S -0.00011 -0.00001 -0.00029 0.00020 0.00198 102 2S 0.00023 0.00044 -0.00036 0.00044 0.00306 103 13 H 1S 0.00276 -0.00025 0.00568 -0.00208 0.00549 104 2S -0.00032 0.00040 0.00580 -0.00284 0.00499 105 14 H 1S -0.00576 0.00363 -0.00696 0.01312 -0.00750 106 2S -0.00434 0.00445 -0.00698 0.01252 -0.00650 107 15 C 1S 0.00005 0.00010 0.00010 -0.00018 0.00019 108 2S -0.00014 -0.00004 0.00004 0.00024 0.00007 109 2PX -0.00112 0.00045 0.00026 0.00165 -0.00050 110 2PY -0.00098 0.00111 0.00047 0.00062 -0.00021 111 2PZ -0.00090 0.00048 0.00017 0.00135 -0.00023 112 3S 0.00026 -0.00033 -0.00040 0.00187 -0.00164 113 3PX -0.00079 -0.00014 0.00082 0.00007 0.00037 114 3PY -0.00090 0.00036 0.00055 -0.00044 0.00061 115 3PZ -0.00035 -0.00008 -0.00005 0.00093 -0.00080 116 4XX 0.00006 0.00003 -0.00005 -0.00004 -0.00002 117 4YY -0.00001 -0.00001 -0.00002 0.00006 0.00002 118 4ZZ -0.00001 -0.00004 0.00004 -0.00010 0.00001 119 4XY 0.00012 -0.00024 0.00000 -0.00029 0.00005 120 4XZ 0.00006 -0.00009 -0.00003 -0.00008 -0.00005 121 4YZ 0.00013 -0.00020 0.00001 -0.00030 0.00005 122 16 C 1S 0.00002 -0.00071 0.00011 -0.00081 0.00005 123 2S -0.00044 0.00039 -0.00043 0.00161 -0.00026 124 2PX -0.00241 0.00460 -0.00026 0.00572 -0.00064 125 2PY 0.00090 -0.00118 -0.00006 -0.00109 0.00024 126 2PZ -0.00246 0.00367 -0.00017 0.00603 -0.00063 127 3S -0.00193 0.00176 -0.00003 0.00100 0.00124 128 3PX -0.00187 0.00343 -0.00086 0.00534 -0.00131 129 3PY 0.00015 -0.00076 0.00052 -0.00189 0.00081 130 3PZ -0.00175 0.00268 -0.00002 0.00366 0.00021 131 4XX -0.00006 0.00024 0.00009 0.00014 -0.00006 132 4YY 0.00009 -0.00008 -0.00002 -0.00004 0.00002 133 4ZZ 0.00005 -0.00017 0.00000 -0.00017 0.00005 134 4XY -0.00006 -0.00003 0.00001 0.00001 -0.00004 135 4XZ -0.00001 0.00016 0.00005 -0.00002 0.00003 136 4YZ -0.00004 0.00000 0.00000 -0.00001 -0.00004 137 17 C 1S 0.00007 -0.00007 0.00013 -0.00031 0.00004 138 2S -0.00026 0.00031 -0.00022 0.00060 -0.00002 139 2PX -0.00029 0.00045 -0.00040 0.00058 -0.00003 140 2PY -0.00006 -0.00004 0.00023 -0.00013 -0.00015 141 2PZ 0.00016 0.00025 -0.00061 0.00055 0.00015 142 3S -0.00036 0.00070 -0.00022 0.00098 -0.00006 143 3PX 0.00004 -0.00033 -0.00002 -0.00021 0.00001 144 3PY -0.00001 0.00011 -0.00030 0.00028 -0.00003 145 3PZ 0.00024 -0.00014 -0.00032 0.00007 0.00027 146 4XX 0.00000 -0.00014 0.00004 -0.00008 0.00003 147 4YY 0.00003 -0.00003 0.00002 -0.00005 0.00002 148 4ZZ -0.00002 0.00014 -0.00004 0.00010 -0.00005 149 4XY -0.00003 0.00009 0.00003 0.00001 0.00001 150 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 151 4YZ -0.00004 0.00005 0.00003 0.00002 0.00002 152 18 H 1S 0.00039 -0.00090 -0.00011 -0.00130 0.00010 153 2S 0.00064 -0.00135 0.00020 -0.00175 0.00041 154 19 H 1S -0.00020 0.00062 -0.00045 0.00073 -0.00012 155 2S -0.00023 0.00073 -0.00022 0.00062 -0.00042 156 20 H 1S -0.00037 0.00053 0.00014 0.00044 -0.00009 157 2S -0.00020 0.00066 -0.00005 0.00083 -0.00029 158 21 O 1S -0.00004 -0.00007 -0.00020 0.00011 -0.00014 159 2S 0.00000 0.00014 0.00047 -0.00016 0.00015 160 2PX -0.00056 -0.00002 0.00080 -0.00059 0.00081 161 2PY 0.00024 -0.00066 0.00022 -0.00033 0.00016 162 2PZ -0.00030 -0.00126 0.00112 -0.00133 0.00077 163 3S 0.00020 -0.00016 0.00093 -0.00111 0.00109 164 3PX -0.00032 0.00000 0.00060 -0.00059 0.00079 165 3PY 0.00020 -0.00047 0.00006 -0.00009 -0.00008 166 3PZ -0.00007 -0.00093 0.00079 -0.00109 0.00050 167 4XX -0.00005 -0.00002 0.00004 0.00003 -0.00003 168 4YY -0.00003 0.00003 0.00000 0.00006 -0.00005 169 4ZZ 0.00001 0.00004 -0.00004 0.00004 -0.00005 170 4XY 0.00001 0.00001 -0.00002 0.00002 -0.00005 171 4XZ 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 172 4YZ 0.00005 0.00000 -0.00005 -0.00002 -0.00001 173 22 O 1S -0.00007 0.00013 0.00014 -0.00013 0.00001 174 2S 0.00012 -0.00040 -0.00034 0.00031 0.00010 175 2PX 0.00022 -0.00224 -0.00076 0.00009 0.00011 176 2PY -0.00054 -0.00010 0.00014 0.00041 -0.00023 177 2PZ 0.00078 -0.00182 -0.00109 -0.00040 0.00069 178 3S 0.00044 -0.00016 -0.00080 0.00116 -0.00073 179 3PX 0.00045 -0.00192 -0.00051 -0.00035 -0.00011 180 3PY -0.00037 0.00007 -0.00004 0.00063 -0.00034 181 3PZ 0.00083 -0.00189 -0.00072 -0.00109 0.00072 182 4XX -0.00008 0.00010 -0.00001 0.00016 0.00002 183 4YY -0.00001 0.00000 -0.00003 0.00000 0.00004 184 4ZZ 0.00006 -0.00010 0.00003 -0.00024 0.00005 185 4XY 0.00001 -0.00010 -0.00004 0.00003 -0.00002 186 4XZ -0.00002 -0.00001 0.00007 -0.00005 0.00001 187 4YZ -0.00001 -0.00001 -0.00006 0.00007 0.00002 188 23 H 1S 0.00012 -0.00060 0.00026 -0.00048 0.00011 189 2S 0.00038 -0.00132 0.00035 -0.00118 0.00027 61 62 63 64 65 61 5 C 1S 2.05092 62 2S -0.05341 0.30682 63 2PX 0.00089 -0.00094 0.41187 64 2PY -0.00199 0.00121 -0.00499 0.38125 65 2PZ -0.00338 0.00249 0.00313 0.00574 0.38896 66 3S -0.18586 0.27975 0.00648 -0.00793 -0.02478 67 3PX 0.00226 -0.00385 0.18595 -0.00356 -0.00070 68 3PY 0.00044 0.00253 0.00076 0.17353 0.00966 69 3PZ -0.00163 0.00937 -0.00744 0.00608 0.17987 70 4XX -0.01787 0.00019 -0.01071 0.01029 0.01116 71 4YY -0.01551 -0.00514 -0.00056 -0.01508 -0.00103 72 4ZZ -0.01630 -0.00351 0.01052 0.00819 -0.00581 73 4XY 0.00055 -0.00106 0.01582 -0.00029 0.00039 74 4XZ -0.00050 0.00110 0.01495 -0.00053 0.01186 75 4YZ -0.00140 0.00269 -0.00003 0.00069 0.01284 76 6 C 1S 0.01252 -0.02336 -0.01707 -0.02349 0.06432 77 2S -0.02297 0.03914 0.03371 0.04866 -0.13741 78 2PX 0.02143 -0.04298 0.00053 -0.02054 0.10106 79 2PY 0.02955 -0.05546 -0.02745 -0.03153 0.12204 80 2PZ -0.05185 0.10798 0.08297 0.11038 -0.23458 81 3S -0.00158 0.01521 0.03854 0.03619 -0.11065 82 3PX 0.00447 -0.01064 0.00012 -0.00742 0.03883 83 3PY 0.00708 -0.01664 -0.00296 -0.01297 0.01883 84 3PZ -0.00575 0.02431 0.01548 0.05084 -0.09079 85 4XX 0.00165 -0.00383 -0.00730 -0.00065 0.00545 86 4YY 0.00169 -0.00346 -0.00096 -0.00950 0.00365 87 4ZZ -0.00512 0.00885 0.00570 0.00773 0.00068 88 4XY -0.00133 0.00249 -0.00081 -0.00065 -0.00406 89 4XZ 0.00200 -0.00367 0.00911 -0.00272 0.00358 90 4YZ 0.00340 -0.00664 -0.00319 0.00439 0.00854 91 7 H 1S -0.00710 0.01561 0.01136 0.01106 -0.03375 92 2S -0.00909 0.02151 0.02681 0.01592 -0.06650 93 8 H 1S -0.00090 0.00147 -0.00009 -0.00103 -0.00298 94 2S -0.00047 -0.00005 -0.00382 -0.00098 0.00410 95 9 H 1S -0.00717 0.01458 0.00151 -0.03618 -0.00434 96 2S -0.00907 0.01876 0.00484 -0.06045 -0.01994 97 10 H 1S 0.00761 -0.02000 0.02272 0.02938 -0.00279 98 2S 0.00792 -0.01756 0.04406 0.05180 -0.00224 99 11 H 1S -0.05307 0.10305 -0.24405 0.09285 0.06753 100 2S -0.00471 0.02008 -0.21324 0.07584 0.05577 101 12 H 1S 0.01166 -0.02374 -0.00668 -0.03132 0.03240 102 2S 0.01409 -0.02635 -0.01507 -0.05915 0.06669 103 13 H 1S -0.05287 0.10195 0.18026 0.08046 0.17916 104 2S -0.00700 0.02105 0.16495 0.06623 0.15932 105 14 H 1S 0.00840 -0.02008 -0.01885 0.02734 -0.01614 106 2S 0.01010 -0.02084 -0.03502 0.05262 -0.02228 107 15 C 1S -0.00160 0.00237 -0.00275 -0.00037 -0.00219 108 2S 0.00232 -0.00724 0.00839 -0.00112 0.01167 109 2PX 0.00601 -0.01599 0.01449 0.00148 0.01969 110 2PY 0.00138 -0.00411 0.00285 0.00184 0.00129 111 2PZ 0.00521 -0.01806 0.01389 -0.00169 0.01865 112 3S 0.00606 -0.00124 0.00166 0.00813 -0.01872 113 3PX 0.00470 -0.01725 0.02394 0.00042 0.03174 114 3PY 0.00098 -0.01047 0.00749 -0.00131 0.02064 115 3PZ 0.00664 -0.00697 0.00779 0.00013 0.00120 116 4XX -0.00063 0.00056 -0.00092 -0.00003 -0.00036 117 4YY 0.00003 -0.00028 0.00017 -0.00039 0.00086 118 4ZZ -0.00062 0.00051 -0.00050 -0.00048 -0.00154 119 4XY -0.00037 0.00055 0.00007 -0.00037 -0.00068 120 4XZ -0.00066 0.00101 -0.00114 0.00007 -0.00209 121 4YZ -0.00023 0.00046 0.00049 -0.00025 -0.00104 122 16 C 1S -0.00135 0.00331 -0.00010 -0.00131 -0.00447 123 2S 0.00251 -0.00446 0.00034 0.00182 0.00621 124 2PX 0.00749 -0.01643 -0.00553 0.00836 0.02316 125 2PY -0.00026 0.00225 0.00294 -0.00296 0.00042 126 2PZ 0.00676 -0.01383 -0.00340 0.00671 0.01780 127 3S 0.00525 -0.02179 0.00052 0.00381 0.04389 128 3PX 0.00501 -0.00780 -0.01195 0.01243 0.01016 129 3PY -0.00098 -0.00160 0.00919 -0.00419 0.00923 130 3PZ 0.00472 -0.01516 -0.00205 0.00048 0.02306 131 4XX 0.00003 0.00002 0.00010 0.00020 -0.00037 132 4YY -0.00008 0.00002 0.00039 -0.00053 0.00052 133 4ZZ -0.00049 0.00104 -0.00049 -0.00051 -0.00123 134 4XY 0.00020 -0.00069 0.00069 -0.00008 0.00080 135 4XZ 0.00000 0.00019 -0.00064 0.00001 -0.00047 136 4YZ 0.00011 -0.00086 0.00045 -0.00028 0.00108 137 17 C 1S -0.00065 0.00136 -0.00329 0.00005 0.00042 138 2S 0.00155 -0.00372 0.00906 0.00032 -0.00082 139 2PX 0.00189 -0.00416 0.00785 0.00096 -0.00237 140 2PY -0.00001 -0.00040 0.00185 0.00005 -0.00246 141 2PZ 0.00280 -0.00422 0.01831 -0.00432 -0.00495 142 3S 0.00356 -0.00478 0.01116 -0.00019 -0.00239 143 3PX -0.00052 0.00167 -0.00735 -0.00475 -0.00092 144 3PY -0.00086 0.00110 -0.00495 0.00071 -0.00067 145 3PZ 0.00189 -0.00206 0.01917 -0.00416 -0.00710 146 4XX -0.00032 0.00025 -0.00064 -0.00036 0.00001 147 4YY -0.00006 0.00027 -0.00022 -0.00026 -0.00012 148 4ZZ 0.00026 -0.00041 0.00038 0.00035 -0.00005 149 4XY 0.00015 -0.00060 0.00009 -0.00014 0.00029 150 4XZ -0.00001 0.00004 -0.00050 0.00006 -0.00002 151 4YZ 0.00031 -0.00062 0.00027 -0.00019 0.00046 152 18 H 1S -0.00132 0.00099 0.00111 -0.00171 -0.00124 153 2S -0.00232 0.00125 0.00626 -0.00757 -0.00091 154 19 H 1S 0.00270 -0.00472 0.00803 0.00102 -0.00060 155 2S -0.00011 -0.00129 -0.01068 0.00204 0.00671 156 20 H 1S 0.00046 0.00109 -0.00160 0.00109 -0.00103 157 2S 0.00048 0.00573 -0.00505 -0.00098 -0.00802 158 21 O 1S -0.00055 0.00099 -0.00447 0.00124 -0.00164 159 2S 0.00228 -0.00252 0.00961 -0.00339 0.00099 160 2PX 0.00379 -0.01216 0.01821 -0.00614 0.00592 161 2PY 0.00114 0.00118 0.00505 -0.00451 -0.00075 162 2PZ 0.00311 -0.00877 0.02212 -0.00844 -0.00282 163 3S -0.00116 -0.00488 0.02701 -0.00435 0.01800 164 3PX 0.00096 -0.00699 0.01209 -0.00447 0.00652 165 3PY 0.00085 0.00248 -0.00199 -0.00334 -0.00534 166 3PZ 0.00116 -0.00346 0.01266 -0.00584 -0.00686 167 4XX 0.00046 -0.00072 0.00019 -0.00039 0.00000 168 4YY 0.00040 -0.00042 0.00023 0.00003 -0.00064 169 4ZZ 0.00021 0.00056 -0.00143 0.00010 -0.00159 170 4XY -0.00008 0.00060 -0.00078 0.00045 -0.00066 171 4XZ -0.00030 0.00048 -0.00179 0.00033 -0.00045 172 4YZ -0.00031 0.00067 -0.00146 0.00046 0.00005 173 22 O 1S 0.00035 -0.00090 0.00001 0.00021 0.00074 174 2S -0.00036 0.00121 -0.00059 -0.00149 -0.00001 175 2PX -0.00403 0.00893 0.00209 0.00085 -0.00993 176 2PY 0.00108 -0.00204 0.00350 0.00314 0.00004 177 2PZ -0.00486 0.01104 -0.00418 -0.00133 -0.00777 178 3S -0.00302 0.00783 0.00134 0.00365 -0.01230 179 3PX -0.00391 0.00955 0.00212 0.00073 -0.01197 180 3PY 0.00036 -0.00118 0.00402 0.00359 -0.00176 181 3PZ -0.00478 0.00936 -0.00349 -0.00254 -0.00680 182 4XX 0.00039 -0.00038 -0.00086 -0.00007 0.00102 183 4YY 0.00020 -0.00039 0.00015 -0.00010 0.00069 184 4ZZ 0.00013 0.00006 0.00014 -0.00042 -0.00005 185 4XY -0.00012 0.00032 0.00017 -0.00007 -0.00049 186 4XZ 0.00004 -0.00003 -0.00017 0.00007 0.00004 187 4YZ -0.00012 0.00006 0.00007 -0.00019 0.00002 188 23 H 1S -0.00148 0.00242 -0.00372 -0.00104 0.00045 189 2S -0.00291 0.00563 -0.00933 -0.00522 -0.00187 66 67 68 69 70 66 3S 0.30208 67 3PX 0.00138 0.08584 68 3PY -0.00728 -0.00186 0.08588 69 3PZ -0.00699 -0.00654 0.00766 0.09074 70 4XX -0.00035 -0.00491 0.00456 0.00529 0.00113 71 4YY -0.00513 -0.00020 -0.00601 -0.00086 -0.00033 72 4ZZ -0.00015 0.00477 0.00318 -0.00239 -0.00017 73 4XY -0.00117 0.00724 0.00004 -0.00023 -0.00040 74 4XZ 0.00235 0.00665 0.00025 0.00508 -0.00023 75 4YZ 0.00251 -0.00016 0.00092 0.00612 0.00042 76 6 C 1S 0.00258 -0.00270 -0.00571 0.01309 0.00197 77 2S 0.02396 0.01328 0.01147 -0.04403 -0.00450 78 2PX -0.09360 -0.00001 -0.01357 0.04349 0.00735 79 2PY -0.11180 -0.01602 0.00262 0.05772 0.00167 80 2PZ 0.08686 0.03733 0.05337 -0.11718 -0.00376 81 3S 0.00026 0.01152 0.00988 -0.02320 -0.00464 82 3PX -0.04852 -0.00164 -0.00132 0.01621 0.00411 83 3PY -0.02854 0.00036 -0.00475 0.00274 -0.00008 84 3PZ -0.00063 0.00753 0.02377 -0.04788 0.00009 85 4XX -0.00365 -0.00317 -0.00081 0.00129 0.00055 86 4YY -0.00684 -0.00064 -0.00362 0.00256 -0.00029 87 4ZZ 0.01172 0.00266 0.00391 -0.00033 0.00004 88 4XY 0.00382 -0.00044 0.00012 -0.00239 -0.00017 89 4XZ -0.00372 0.00422 -0.00107 0.00117 -0.00026 90 4YZ -0.00655 -0.00139 0.00183 0.00426 0.00039 91 7 H 1S 0.04176 0.00462 0.01304 -0.02990 -0.00119 92 2S 0.05147 0.01219 0.01569 -0.04621 -0.00276 93 8 H 1S 0.00354 -0.00130 0.00023 -0.00070 0.00044 94 2S -0.00168 -0.00383 0.00067 0.00421 0.00114 95 9 H 1S 0.04599 0.00396 -0.03698 -0.00019 -0.00081 96 2S 0.05206 0.00610 -0.04915 -0.00658 -0.00228 97 10 H 1S -0.01941 0.01473 0.01811 -0.00846 -0.00095 98 2S -0.00381 0.02327 0.02463 -0.00582 -0.00070 99 11 H 1S 0.08094 -0.11186 0.04141 0.03914 0.01149 100 2S -0.00680 -0.09432 0.02999 0.02565 0.01043 101 12 H 1S -0.06426 -0.00613 -0.00753 0.02545 -0.00156 102 2S -0.06879 -0.00961 -0.01768 0.03802 -0.00043 103 13 H 1S 0.09108 0.07908 0.04180 0.08295 0.00243 104 2S 0.01902 0.07322 0.03400 0.07121 0.00131 105 14 H 1S -0.03335 -0.00937 0.01272 -0.01225 0.00039 106 2S -0.03228 -0.01824 0.02122 -0.01141 0.00188 107 15 C 1S 0.00255 -0.00447 -0.00152 -0.00310 -0.00041 108 2S -0.00748 0.00430 -0.00069 0.00600 0.00046 109 2PX -0.01134 0.01166 -0.00823 0.00175 -0.00106 110 2PY 0.00173 0.00523 0.00237 -0.00097 0.00006 111 2PZ -0.00088 -0.00415 -0.00976 0.00682 -0.00134 112 3S 0.00821 0.00074 0.00022 -0.00599 0.00009 113 3PX -0.00613 0.01151 -0.00630 0.01038 -0.00074 114 3PY -0.01294 0.00524 -0.00020 0.00826 0.00012 115 3PZ 0.00620 0.00038 -0.00481 -0.00123 -0.00114 116 4XX 0.00265 -0.00163 0.00103 0.00221 -0.00015 117 4YY -0.00173 0.00055 -0.00030 -0.00003 0.00004 118 4ZZ 0.00031 0.00056 -0.00096 -0.00250 0.00005 119 4XY 0.00252 0.00074 -0.00040 -0.00078 -0.00009 120 4XZ 0.00127 -0.00019 0.00011 -0.00054 -0.00012 121 4YZ 0.00140 0.00029 -0.00086 -0.00121 -0.00013 122 16 C 1S 0.00485 0.00199 0.00085 -0.00127 -0.00017 123 2S -0.00904 -0.00102 -0.00100 0.00195 0.00043 124 2PX -0.04192 -0.01622 0.00751 0.01813 0.00142 125 2PY -0.00883 0.00246 -0.00146 0.00012 0.00011 126 2PZ -0.03612 -0.00600 0.01048 0.01474 0.00137 127 3S -0.04200 -0.00318 0.00214 0.02034 0.00139 128 3PX -0.02839 -0.01261 0.00969 0.00941 0.00147 129 3PY -0.00534 0.00701 -0.00077 0.00151 -0.00037 130 3PZ -0.03137 -0.00618 0.00395 0.01530 0.00129 131 4XX -0.00109 0.00047 0.00025 -0.00021 0.00000 132 4YY 0.00032 -0.00016 -0.00051 0.00046 0.00000 133 4ZZ 0.00204 -0.00013 -0.00008 -0.00077 -0.00004 134 4XY 0.00000 0.00060 -0.00040 0.00015 -0.00007 135 4XZ -0.00124 -0.00079 0.00020 0.00018 0.00003 136 4YZ 0.00020 -0.00027 -0.00075 0.00030 -0.00007 137 17 C 1S 0.00215 -0.00092 0.00061 -0.00086 -0.00002 138 2S -0.00212 0.00274 -0.00100 0.00004 -0.00013 139 2PX -0.00321 0.00252 -0.00027 0.00165 0.00008 140 2PY 0.00569 0.00021 -0.00102 -0.00025 -0.00010 141 2PZ -0.01749 0.00966 -0.00547 0.00070 -0.00011 142 3S -0.00294 0.00370 -0.00052 0.00040 -0.00031 143 3PX 0.00222 -0.00300 -0.00295 -0.00092 0.00023 144 3PY 0.00042 0.00015 -0.00061 -0.00171 0.00022 145 3PZ -0.00571 0.01055 -0.00459 -0.00644 -0.00043 146 4XX 0.00117 0.00002 -0.00041 -0.00132 0.00004 147 4YY -0.00037 0.00006 -0.00036 -0.00059 -0.00002 148 4ZZ -0.00068 -0.00030 0.00068 0.00184 -0.00001 149 4XY -0.00087 0.00002 -0.00095 -0.00079 0.00006 150 4XZ -0.00078 -0.00006 -0.00017 -0.00014 0.00002 151 4YZ -0.00189 0.00109 -0.00100 -0.00153 0.00005 152 18 H 1S 0.01424 -0.00070 -0.00473 -0.00305 -0.00050 153 2S 0.01825 0.00230 -0.00674 -0.00338 -0.00091 154 19 H 1S -0.01209 0.00231 -0.00034 0.00659 0.00011 155 2S -0.00941 -0.00804 0.00286 0.01557 0.00053 156 20 H 1S -0.00629 0.00654 0.00366 -0.00271 0.00098 157 2S -0.00091 0.00371 0.00287 -0.00757 0.00068 158 21 O 1S 0.00837 -0.00231 0.00265 0.00095 0.00014 159 2S -0.01855 0.00415 -0.00504 -0.00118 -0.00029 160 2PX -0.01251 0.01345 -0.01906 -0.02776 0.00093 161 2PY -0.03108 0.01809 -0.00894 -0.01363 -0.00024 162 2PZ -0.02063 0.03042 -0.03008 -0.04822 0.00025 163 3S -0.02749 0.01420 -0.00734 0.00313 -0.00059 164 3PX -0.00876 0.01045 -0.01350 -0.01961 0.00078 165 3PY -0.01879 0.00958 -0.00611 -0.01099 -0.00013 166 3PZ -0.01345 0.01983 -0.02007 -0.03602 0.00032 167 4XX -0.00045 0.00034 -0.00079 -0.00089 -0.00003 168 4YY 0.00149 -0.00081 0.00051 0.00054 -0.00002 169 4ZZ -0.00030 -0.00048 0.00047 -0.00017 0.00005 170 4XY 0.00034 -0.00029 0.00084 0.00070 -0.00005 171 4XZ 0.00070 -0.00073 -0.00010 -0.00054 0.00002 172 4YZ 0.00141 -0.00148 0.00138 0.00194 0.00000 173 22 O 1S -0.00140 -0.00066 0.00032 0.00120 0.00004 174 2S 0.00521 0.00116 -0.00170 -0.00313 -0.00018 175 2PX 0.02577 0.00458 0.00795 -0.00207 -0.00035 176 2PY -0.00374 0.01137 0.00147 -0.00662 -0.00002 177 2PZ 0.01641 -0.00983 0.00789 0.00189 -0.00015 178 3S 0.00765 0.00274 0.00055 -0.01042 -0.00035 179 3PX 0.02365 0.00319 0.00613 -0.00363 -0.00055 180 3PY -0.00328 0.00885 0.00121 -0.00583 0.00000 181 3PZ 0.01700 -0.00548 0.00420 -0.00022 -0.00026 182 4XX -0.00092 -0.00070 0.00017 0.00061 0.00007 183 4YY -0.00005 0.00042 -0.00011 0.00010 0.00001 184 4ZZ 0.00064 0.00017 -0.00045 0.00006 -0.00004 185 4XY 0.00066 0.00030 0.00028 -0.00015 -0.00001 186 4XZ -0.00026 -0.00021 0.00025 0.00019 0.00001 187 4YZ 0.00011 -0.00039 0.00016 0.00026 0.00000 188 23 H 1S 0.00557 -0.00050 -0.00113 -0.00515 0.00001 189 2S 0.00911 -0.00122 -0.00426 -0.01009 0.00014 71 72 73 74 75 71 4YY 0.00121 72 4ZZ -0.00033 0.00105 73 4XY 0.00003 0.00038 0.00096 74 4XZ -0.00007 0.00033 0.00054 0.00130 75 4YZ -0.00025 -0.00018 -0.00004 0.00042 0.00091 76 6 C 1S 0.00081 -0.00457 -0.00115 0.00264 0.00410 77 2S -0.00222 0.00848 0.00204 -0.00524 -0.00767 78 2PX 0.00072 -0.00573 0.00143 -0.00785 0.00392 79 2PY 0.00983 -0.00739 0.00103 0.00343 -0.00341 80 2PZ -0.00225 0.00104 0.00361 -0.00571 -0.00869 81 3S -0.00177 0.00861 0.00248 -0.00331 -0.00612 82 3PX 0.00125 -0.00455 0.00119 -0.00506 0.00155 83 3PY 0.00342 -0.00229 0.00060 0.00034 -0.00276 84 3PZ -0.00014 -0.00148 0.00104 -0.00512 -0.00415 85 4XX -0.00011 -0.00043 -0.00026 -0.00024 0.00030 86 4YY 0.00085 -0.00039 0.00005 0.00016 -0.00031 87 4ZZ -0.00055 0.00029 0.00009 0.00052 0.00033 88 4XY 0.00004 -0.00001 -0.00006 0.00012 -0.00008 89 4XZ 0.00019 0.00011 0.00038 0.00062 0.00002 90 4YZ -0.00020 0.00009 -0.00013 0.00011 0.00031 91 7 H 1S 0.00007 -0.00017 0.00039 0.00149 -0.00084 92 2S -0.00017 0.00099 0.00092 0.00196 -0.00199 93 8 H 1S -0.00008 0.00018 -0.00020 -0.00062 0.00110 94 2S -0.00033 -0.00007 -0.00068 -0.00148 0.00253 95 9 H 1S -0.00011 -0.00001 0.00029 0.00020 -0.00198 96 2S 0.00023 0.00044 0.00036 0.00044 -0.00306 97 10 H 1S 0.00174 0.00161 0.00761 0.00092 -0.00178 98 2S -0.00149 0.00325 0.00741 0.00198 -0.00144 99 11 H 1S -0.00486 -0.00663 -0.01023 -0.00742 0.00360 100 2S -0.00282 -0.00647 -0.00917 -0.00856 0.00244 101 12 H 1S 0.00650 -0.00183 0.00121 0.00093 -0.00479 102 2S 0.00718 -0.00457 0.00058 0.00158 -0.00206 103 13 H 1S -0.00576 0.00363 0.00696 0.01312 0.00750 104 2S -0.00434 0.00445 0.00698 0.01252 0.00650 105 14 H 1S 0.00276 -0.00025 -0.00568 -0.00207 -0.00549 106 2S -0.00032 0.00040 -0.00580 -0.00284 -0.00499 107 15 C 1S 0.00002 -0.00071 -0.00011 -0.00080 -0.00005 108 2S -0.00044 0.00039 0.00043 0.00161 0.00026 109 2PX -0.00241 0.00460 0.00026 0.00572 0.00064 110 2PY -0.00090 0.00118 -0.00006 0.00109 0.00024 111 2PZ -0.00246 0.00367 0.00017 0.00603 0.00063 112 3S -0.00193 0.00176 0.00003 0.00100 -0.00124 113 3PX -0.00187 0.00343 0.00086 0.00534 0.00131 114 3PY -0.00015 0.00076 0.00052 0.00189 0.00081 115 3PZ -0.00175 0.00268 0.00002 0.00366 -0.00021 116 4XX -0.00006 0.00024 -0.00009 0.00014 0.00006 117 4YY 0.00009 -0.00008 0.00002 -0.00004 -0.00002 118 4ZZ 0.00005 -0.00017 0.00000 -0.00017 -0.00005 119 4XY 0.00006 0.00003 0.00001 -0.00001 -0.00004 120 4XZ -0.00001 0.00016 -0.00005 -0.00002 -0.00003 121 4YZ 0.00004 0.00000 0.00000 0.00001 -0.00004 122 16 C 1S 0.00005 0.00010 -0.00010 -0.00018 -0.00019 123 2S -0.00014 -0.00004 -0.00004 0.00024 -0.00007 124 2PX -0.00112 0.00045 -0.00026 0.00165 0.00050 125 2PY 0.00098 -0.00111 0.00047 -0.00062 -0.00021 126 2PZ -0.00090 0.00048 -0.00017 0.00135 0.00023 127 3S 0.00026 -0.00033 0.00040 0.00187 0.00163 128 3PX -0.00079 -0.00014 -0.00082 0.00007 -0.00037 129 3PY 0.00090 -0.00036 0.00055 0.00044 0.00061 130 3PZ -0.00035 -0.00008 0.00005 0.00093 0.00080 131 4XX 0.00006 0.00003 0.00005 -0.00004 0.00002 132 4YY -0.00001 -0.00001 0.00002 0.00006 -0.00002 133 4ZZ -0.00001 -0.00004 -0.00004 -0.00010 -0.00001 134 4XY -0.00012 0.00024 0.00000 0.00029 0.00005 135 4XZ 0.00006 -0.00009 0.00003 -0.00008 0.00005 136 4YZ -0.00013 0.00020 0.00001 0.00030 0.00005 137 17 C 1S 0.00007 -0.00007 -0.00013 -0.00031 -0.00004 138 2S -0.00026 0.00031 0.00022 0.00060 0.00002 139 2PX -0.00029 0.00045 0.00040 0.00058 0.00003 140 2PY 0.00006 0.00004 0.00023 0.00013 -0.00015 141 2PZ 0.00016 0.00025 0.00061 0.00055 -0.00014 142 3S -0.00036 0.00070 0.00022 0.00098 0.00006 143 3PX 0.00004 -0.00033 0.00002 -0.00021 -0.00001 144 3PY 0.00001 -0.00011 -0.00030 -0.00028 -0.00003 145 3PZ 0.00024 -0.00014 0.00032 0.00007 -0.00027 146 4XX 0.00000 -0.00014 -0.00004 -0.00008 -0.00003 147 4YY 0.00003 -0.00003 -0.00002 -0.00005 -0.00002 148 4ZZ -0.00002 0.00014 0.00004 0.00010 0.00005 149 4XY 0.00003 -0.00009 0.00003 -0.00001 0.00001 150 4XZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 151 4YZ 0.00004 -0.00005 0.00003 -0.00002 0.00002 152 18 H 1S -0.00037 0.00053 -0.00014 0.00044 0.00009 153 2S -0.00020 0.00066 0.00005 0.00083 0.00029 154 19 H 1S -0.00020 0.00062 0.00045 0.00073 0.00012 155 2S -0.00022 0.00073 0.00022 0.00062 0.00042 156 20 H 1S 0.00039 -0.00090 0.00011 -0.00130 -0.00010 157 2S 0.00064 -0.00135 -0.00020 -0.00175 -0.00041 158 21 O 1S -0.00007 0.00013 -0.00014 -0.00013 -0.00001 159 2S 0.00012 -0.00040 0.00034 0.00031 -0.00010 160 2PX 0.00022 -0.00224 0.00076 0.00009 -0.00011 161 2PY 0.00054 0.00010 0.00014 -0.00041 -0.00023 162 2PZ 0.00078 -0.00182 0.00109 -0.00040 -0.00069 163 3S 0.00044 -0.00016 0.00080 0.00116 0.00073 164 3PX 0.00045 -0.00192 0.00051 -0.00035 0.00011 165 3PY 0.00037 -0.00007 -0.00004 -0.00063 -0.00034 166 3PZ 0.00083 -0.00189 0.00072 -0.00109 -0.00072 167 4XX -0.00008 0.00010 0.00001 0.00016 -0.00002 168 4YY -0.00001 0.00000 0.00003 0.00000 -0.00004 169 4ZZ 0.00006 -0.00010 -0.00003 -0.00024 -0.00005 170 4XY -0.00001 0.00010 -0.00004 -0.00003 -0.00002 171 4XZ -0.00002 -0.00001 -0.00007 -0.00005 -0.00001 172 4YZ 0.00001 0.00001 -0.00006 -0.00007 0.00002 173 22 O 1S -0.00004 -0.00007 0.00020 0.00011 0.00014 174 2S 0.00000 0.00014 -0.00047 -0.00016 -0.00015 175 2PX -0.00056 -0.00002 -0.00080 -0.00059 -0.00081 176 2PY -0.00024 0.00066 0.00022 0.00033 0.00016 177 2PZ -0.00030 -0.00126 -0.00112 -0.00133 -0.00077 178 3S 0.00020 -0.00016 -0.00093 -0.00111 -0.00109 179 3PX -0.00032 0.00000 -0.00060 -0.00059 -0.00079 180 3PY -0.00020 0.00047 0.00006 0.00009 -0.00008 181 3PZ -0.00007 -0.00093 -0.00079 -0.00109 -0.00050 182 4XX -0.00005 -0.00002 -0.00004 0.00003 0.00003 183 4YY -0.00003 0.00003 0.00000 0.00006 0.00005 184 4ZZ 0.00001 0.00004 0.00004 0.00004 0.00005 185 4XY -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 186 4XZ 0.00001 -0.00001 0.00005 -0.00001 0.00001 187 4YZ -0.00005 0.00000 -0.00005 0.00002 -0.00001 188 23 H 1S 0.00012 -0.00060 -0.00026 -0.00048 -0.00011 189 2S 0.00038 -0.00132 -0.00035 -0.00118 -0.00027 76 77 78 79 80 76 6 C 1S 2.05499 77 2S -0.06133 0.32633 78 2PX -0.00315 0.00484 0.35438 79 2PY -0.00192 -0.00376 -0.02302 0.41151 80 2PZ 0.00214 0.00093 -0.04000 -0.00391 0.38401 81 3S -0.19781 0.29070 -0.01226 0.00351 -0.02808 82 3PX 0.00758 -0.01604 0.19638 0.01983 0.03216 83 3PY 0.00758 0.00820 -0.00466 0.13002 0.01758 84 3PZ 0.00297 -0.00462 0.04853 0.01429 0.17019 85 4XX -0.01132 -0.01296 0.00888 -0.00494 -0.00137 86 4YY -0.01838 0.00158 -0.00429 0.02195 -0.00253 87 4ZZ -0.01398 -0.00730 -0.00781 -0.01079 0.00470 88 4XY 0.00162 -0.00345 -0.00762 -0.00005 0.00415 89 4XZ 0.00249 -0.00560 -0.00453 0.00528 0.00116 90 4YZ 0.00081 -0.00153 0.00335 -0.00230 -0.01081 91 7 H 1S 0.01338 -0.02791 -0.03270 0.00422 0.03215 92 2S 0.01887 -0.03229 -0.07740 -0.00141 0.06794 93 8 H 1S -0.00753 0.01707 0.03031 -0.01511 -0.01497 94 2S -0.01234 0.02410 0.06562 -0.03045 -0.02984 95 9 H 1S -0.00252 0.00795 -0.01088 -0.00924 -0.00291 96 2S -0.00361 0.01394 -0.03434 -0.02542 -0.00578 97 10 H 1S -0.00421 0.01109 -0.01222 -0.01109 0.01093 98 2S -0.00628 0.01442 -0.02774 -0.02015 0.01336 99 11 H 1S 0.00809 -0.01963 0.02500 0.00183 -0.02345 100 2S 0.01421 -0.02688 0.08199 0.01217 -0.02899 101 12 H 1S -0.05969 0.11295 -0.02940 0.26415 -0.02266 102 2S -0.01311 0.02597 -0.00926 0.24493 -0.02200 103 13 H 1S 0.00810 -0.02346 0.00301 0.00514 -0.02613 104 2S 0.01255 -0.02989 -0.00776 0.01031 -0.05903 105 14 H 1S -0.00194 0.00810 0.00893 -0.00399 0.02444 106 2S -0.00257 0.00829 0.01197 -0.01246 0.03386 107 15 C 1S -0.00195 0.00260 0.00844 0.00428 0.00244 108 2S 0.00084 -0.01172 -0.01026 -0.00288 -0.00673 109 2PX -0.00439 0.00254 -0.10010 -0.03475 -0.05650 110 2PY 0.00057 -0.00517 -0.02521 -0.01767 -0.00963 111 2PZ -0.00772 0.01091 -0.08815 -0.02313 -0.05946 112 3S 0.01939 -0.00897 -0.03370 -0.03756 0.01772 113 3PX 0.00116 -0.00240 -0.06900 -0.02650 -0.05827 114 3PY -0.00042 -0.00592 -0.01878 0.00966 -0.01998 115 3PZ 0.00289 0.00280 -0.07192 -0.01844 -0.02544 116 4XX -0.00166 0.00291 -0.00639 -0.00236 -0.00506 117 4YY -0.00015 -0.00072 0.00200 0.00233 0.00114 118 4ZZ 0.00005 -0.00093 0.00300 0.00031 0.00308 119 4XY -0.00065 0.00175 -0.00232 0.00081 -0.00135 120 4XZ -0.00087 0.00215 -0.00444 -0.00155 -0.00101 121 4YZ -0.00069 0.00189 -0.00161 0.00050 -0.00103 122 16 C 1S -0.00096 0.00325 -0.00345 -0.00441 -0.00066 123 2S 0.00309 -0.00397 0.00801 0.00650 0.00422 124 2PX 0.00602 -0.01970 0.00550 0.00668 0.00167 125 2PY 0.00166 -0.00257 0.02186 0.01611 0.01217 126 2PZ 0.00542 -0.01607 0.01141 0.00645 0.00572 127 3S -0.00390 -0.01547 0.01234 0.04106 -0.01992 128 3PX 0.00525 -0.01582 0.01446 0.00809 0.01701 129 3PY -0.00344 0.00096 0.00299 0.01500 -0.01066 130 3PZ 0.00095 -0.01384 0.02188 0.00944 -0.00461 131 4XX -0.00015 0.00009 0.00100 -0.00028 0.00082 132 4YY 0.00008 -0.00002 -0.00030 0.00010 -0.00048 133 4ZZ -0.00011 0.00080 -0.00016 -0.00085 0.00001 134 4XY -0.00037 0.00017 -0.00560 -0.00231 -0.00325 135 4XZ 0.00016 -0.00052 0.00162 0.00076 0.00149 136 4YZ -0.00043 0.00030 -0.00505 -0.00154 -0.00330 137 17 C 1S 0.00031 0.00016 0.00231 0.00028 0.00028 138 2S -0.00014 0.00011 -0.00529 -0.00125 -0.00036 139 2PX -0.00106 0.00104 -0.00790 -0.00130 -0.00107 140 2PY -0.00029 0.00035 -0.00363 0.00068 0.00186 141 2PZ -0.00089 0.00172 0.00117 0.00103 0.00273 142 3S -0.00166 -0.00067 -0.01412 -0.00313 -0.00051 143 3PX -0.00070 -0.00066 -0.00054 0.00011 -0.00161 144 3PY 0.00010 -0.00080 0.00118 -0.00034 0.00115 145 3PZ -0.00012 0.00144 0.01063 0.00170 0.00865 146 4XX 0.00047 -0.00028 0.00261 0.00032 0.00062 147 4YY 0.00012 -0.00014 0.00035 0.00024 0.00036 148 4ZZ -0.00034 0.00032 -0.00260 -0.00051 -0.00089 149 4XY 0.00036 -0.00075 0.00234 0.00068 0.00100 150 4XZ 0.00011 -0.00015 0.00004 -0.00016 0.00005 151 4YZ 0.00050 -0.00078 0.00242 0.00047 0.00097 152 18 H 1S -0.00218 0.00570 -0.01887 -0.00820 -0.01269 153 2S -0.00428 0.00822 -0.02245 -0.01241 -0.02171 154 19 H 1S -0.00145 0.00102 -0.00985 -0.00186 -0.00338 155 2S -0.00192 0.00051 -0.01929 -0.00327 -0.01359 156 20 H 1S 0.00600 -0.01492 0.02504 0.00207 0.02148 157 2S 0.00674 -0.01323 0.02737 0.00708 0.02822 158 21 O 1S -0.00006 0.00124 -0.00404 -0.00016 0.00063 159 2S 0.00144 -0.00357 0.00922 0.00011 0.00160 160 2PX 0.00871 -0.01382 0.06019 0.01145 0.01992 161 2PY 0.00185 -0.00158 0.00860 -0.00100 0.00434 162 2PZ 0.00815 -0.00917 0.05234 0.01313 0.02773 163 3S -0.00560 -0.00093 0.01763 0.00057 -0.01791 164 3PX 0.00393 -0.01001 0.05169 0.01067 0.01445 165 3PY 0.00167 -0.00082 0.00514 -0.00137 0.00722 166 3PZ 0.00725 -0.00761 0.04914 0.01410 0.03125 167 4XX 0.00024 -0.00022 -0.00249 -0.00102 -0.00083 168 4YY 0.00041 0.00028 -0.00014 0.00053 0.00077 169 4ZZ 0.00077 -0.00013 0.00221 0.00025 0.00242 170 4XY -0.00030 0.00069 -0.00263 -0.00048 -0.00036 171 4XZ -0.00009 0.00043 -0.00078 -0.00004 -0.00006 172 4YZ -0.00035 0.00059 -0.00104 0.00015 -0.00079 173 22 O 1S -0.00022 -0.00083 0.00029 0.00057 -0.00037 174 2S -0.00033 0.00189 -0.00261 -0.00159 -0.00241 175 2PX -0.00196 0.01053 -0.00511 -0.00636 -0.00385 176 2PY -0.00012 0.00069 -0.00506 -0.00592 -0.00207 177 2PZ -0.00038 0.00618 0.01085 0.00505 0.00366 178 3S 0.00417 0.00260 0.00465 -0.00354 0.01628 179 3PX -0.00087 0.00950 -0.00799 -0.00668 -0.00036 180 3PY 0.00084 0.00063 -0.00069 -0.00534 0.00211 181 3PZ -0.00100 0.00695 0.00652 0.00313 0.00013 182 4XX 0.00013 -0.00070 0.00054 0.00032 -0.00035 183 4YY -0.00035 0.00001 -0.00039 -0.00001 -0.00100 184 4ZZ -0.00059 0.00049 -0.00161 -0.00047 -0.00143 185 4XY 0.00006 0.00032 0.00006 0.00005 0.00023 186 4XZ 0.00001 -0.00012 0.00024 0.00009 0.00015 187 4YZ 0.00000 0.00005 -0.00046 -0.00022 -0.00048 188 23 H 1S 0.00142 -0.00087 0.01077 0.00153 0.00282 189 2S 0.00191 -0.00083 0.02158 0.00370 0.00567 81 82 83 84 85 81 3S 0.30062 82 3PX -0.02130 0.12489 83 3PY -0.00563 0.00625 0.05321 84 3PZ -0.02582 0.05271 0.01514 0.09657 85 4XX -0.01129 0.00518 -0.00167 0.00075 0.00149 86 4YY 0.00386 -0.00113 0.00652 -0.00038 -0.00052 87 4ZZ -0.00678 -0.00449 -0.00330 -0.00006 0.00007 88 4XY -0.00321 -0.00319 0.00011 0.00028 0.00000 89 4XZ -0.00351 -0.00169 0.00145 -0.00063 0.00001 90 4YZ -0.00060 0.00006 -0.00162 -0.00357 0.00014 91 7 H 1S -0.05771 -0.01770 0.01040 0.00730 0.00307 92 2S -0.05898 -0.03769 0.01146 0.01284 0.00157 93 8 H 1S 0.04153 0.02562 -0.00659 -0.01358 0.00034 94 2S 0.04888 0.04371 -0.01573 -0.01524 0.00109 95 9 H 1S 0.00542 -0.01175 0.00990 -0.00326 -0.00021 96 2S 0.01443 -0.02816 0.00401 -0.00905 -0.00090 97 10 H 1S 0.01103 -0.00908 0.00455 0.00279 -0.00024 98 2S 0.01061 -0.02204 0.00342 -0.00197 -0.00114 99 11 H 1S -0.03205 0.01668 -0.00583 0.00221 0.00458 100 2S -0.04475 0.04621 0.00375 0.01692 0.00610 101 12 H 1S 0.11235 -0.00497 0.08410 -0.00407 -0.00852 102 2S 0.03320 0.01111 0.07232 0.00215 -0.00500 103 13 H 1S -0.01620 -0.00409 -0.00732 -0.02954 -0.00244 104 2S -0.01438 -0.01446 -0.00677 -0.04306 -0.00103 105 14 H 1S -0.00361 0.00076 0.00944 0.02497 0.00137 106 2S 0.00098 0.00617 0.00178 0.02866 0.00250 107 15 C 1S 0.00479 -0.00166 0.00191 0.00396 -0.00149 108 2S 0.00189 0.00231 -0.00686 -0.00722 0.00264 109 2PX 0.00879 -0.06595 -0.01521 -0.05403 0.00496 110 2PY 0.00296 -0.01543 -0.00272 -0.01962 0.00346 111 2PZ 0.03434 -0.06245 -0.01960 -0.05024 0.00291 112 3S 0.00633 -0.00810 -0.01663 -0.00659 0.00472 113 3PX 0.01131 -0.04893 -0.01406 -0.04816 0.00307 114 3PY 0.00143 -0.01365 -0.00006 -0.01789 0.00193 115 3PZ 0.01277 -0.04704 -0.01041 -0.03220 0.00247 116 4XX 0.00712 -0.00462 -0.00312 -0.00457 -0.00044 117 4YY -0.00221 0.00123 0.00109 0.00142 0.00004 118 4ZZ -0.00431 0.00194 0.00251 0.00257 0.00018 119 4XY -0.00026 -0.00166 0.00187 -0.00108 -0.00038 120 4XZ 0.00174 -0.00304 -0.00075 -0.00144 -0.00023 121 4YZ -0.00001 -0.00252 0.00115 0.00021 -0.00043 122 16 C 1S -0.00040 -0.00317 0.00096 -0.00133 -0.00050 123 2S -0.00631 0.00581 0.00158 0.00434 0.00121 124 2PX 0.01556 0.01645 -0.02124 0.00019 0.00642 125 2PY -0.00887 0.01834 0.00077 0.01980 -0.00218 126 2PZ 0.00403 0.02241 -0.01483 -0.00082 0.00551 127 3S -0.00131 0.00671 0.00008 -0.00728 0.00314 128 3PX 0.00104 0.01959 -0.01035 0.00997 0.00457 129 3PY -0.00791 -0.00144 0.00611 0.00096 -0.00247 130 3PZ 0.00823 0.02259 -0.01129 -0.00260 0.00448 131 4XX 0.00048 0.00095 -0.00073 0.00042 0.00002 132 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 133 4ZZ -0.00076 -0.00059 0.00107 -0.00012 -0.00011 134 4XY 0.00075 -0.00378 -0.00101 -0.00331 0.00023 135 4XZ 0.00094 0.00169 -0.00101 0.00148 0.00002 136 4YZ 0.00172 -0.00388 -0.00112 -0.00305 0.00021 137 17 C 1S -0.00427 0.00078 0.00191 0.00078 0.00004 138 2S 0.00569 -0.00092 -0.00097 -0.00391 0.00020 139 2PX 0.01577 -0.00104 -0.00454 -0.00865 -0.00021 140 2PY 0.00790 0.00266 0.00141 -0.00228 -0.00035 141 2PZ 0.01036 0.00060 -0.00641 0.00420 -0.00101 142 3S 0.00771 -0.00510 -0.00322 -0.00672 0.00069 143 3PX 0.00049 0.00104 0.00155 -0.00251 0.00030 144 3PY -0.00406 0.00168 0.00206 0.00054 0.00023 145 3PZ -0.00685 0.00525 0.00533 0.00992 -0.00113 146 4XX -0.00398 0.00129 0.00246 0.00156 0.00006 147 4YY -0.00117 -0.00005 0.00051 0.00071 -0.00003 148 4ZZ 0.00503 -0.00109 -0.00301 -0.00210 -0.00004 149 4XY -0.00072 0.00172 0.00061 0.00133 0.00015 150 4XZ -0.00051 -0.00013 -0.00009 0.00040 0.00006 151 4YZ -0.00382 0.00104 0.00135 0.00158 0.00024 152 18 H 1S 0.00327 -0.01991 0.00385 -0.01165 -0.00039 153 2S 0.00517 -0.02252 0.00369 -0.01651 -0.00120 154 19 H 1S 0.02157 -0.00373 -0.01273 -0.00671 -0.00017 155 2S 0.03434 -0.00894 -0.02260 -0.01662 0.00052 156 20 H 1S -0.01941 0.02450 0.00644 0.01187 0.00237 157 2S -0.02512 0.02494 0.01127 0.01827 0.00128 158 21 O 1S -0.00071 0.00229 0.00274 -0.00410 0.00035 159 2S 0.00712 -0.00370 -0.00817 0.00912 -0.00046 160 2PX -0.06013 0.03305 0.03525 0.03603 0.00293 161 2PY -0.03805 -0.01207 0.00554 0.01762 0.00031 162 2PZ -0.09378 0.02386 0.05512 0.04421 0.00201 163 3S 0.00110 -0.00861 -0.00729 0.00834 -0.00246 164 3PX -0.04691 0.02865 0.02790 0.02875 0.00148 165 3PY -0.02465 -0.00708 0.00346 0.01326 0.00033 166 3PZ -0.06964 0.02557 0.04140 0.04032 0.00128 167 4XX -0.00102 -0.00166 0.00027 -0.00089 0.00033 168 4YY 0.00234 0.00115 -0.00011 -0.00071 -0.00001 169 4ZZ 0.00016 0.00189 -0.00023 0.00145 -0.00001 170 4XY 0.00189 -0.00172 -0.00110 -0.00119 -0.00010 171 4XZ -0.00061 -0.00060 0.00050 -0.00008 0.00002 172 4YZ 0.00343 -0.00027 -0.00176 -0.00116 -0.00021 173 22 O 1S 0.00478 -0.00034 -0.00292 -0.00037 0.00005 174 2S -0.01174 -0.00062 0.00710 -0.00261 0.00009 175 2PX -0.01339 -0.00598 0.01719 -0.00465 -0.00284 176 2PY -0.01503 -0.01029 0.00351 -0.00627 0.00057 177 2PZ -0.00938 0.00676 0.01291 0.01134 -0.00300 178 3S -0.02204 0.00576 0.01075 0.01416 -0.00127 179 3PX -0.00989 -0.00764 0.01269 -0.00164 -0.00285 180 3PY -0.01202 -0.00556 0.00296 -0.00119 0.00037 181 3PZ -0.00808 0.00205 0.01200 0.00636 -0.00270 182 4XX -0.00027 0.00061 -0.00014 -0.00022 0.00027 183 4YY -0.00009 -0.00059 0.00005 -0.00109 0.00006 184 4ZZ 0.00112 -0.00155 -0.00034 -0.00116 -0.00011 185 4XY -0.00078 0.00003 0.00066 0.00012 -0.00012 186 4XZ 0.00042 0.00039 -0.00024 0.00009 0.00002 187 4YZ 0.00012 -0.00021 0.00012 -0.00030 0.00002 188 23 H 1S -0.01834 0.00437 0.01007 0.00827 0.00012 189 2S -0.02970 0.00959 0.01786 0.01474 -0.00027 86 87 88 89 90 86 4YY 0.00186 87 4ZZ -0.00073 0.00145 88 4XY -0.00013 0.00035 0.00042 89 4XZ 0.00039 -0.00006 0.00009 0.00069 90 4YZ -0.00011 -0.00004 -0.00027 -0.00008 0.00065 91 7 H 1S -0.00535 0.00632 0.00349 -0.00387 -0.00211 92 2S -0.00515 0.00695 0.00520 -0.00176 -0.00393 93 8 H 1S -0.00257 0.00002 0.00085 -0.00030 -0.00058 94 2S -0.00387 -0.00050 0.00037 -0.00117 -0.00017 95 9 H 1S 0.00086 -0.00008 -0.00059 0.00022 -0.00041 96 2S 0.00150 -0.00030 -0.00078 0.00062 -0.00057 97 10 H 1S -0.00155 0.00123 -0.00018 0.00082 0.00098 98 2S -0.00211 0.00239 -0.00041 0.00093 0.00075 99 11 H 1S -0.00287 0.00116 -0.00002 -0.00707 0.00220 100 2S -0.00199 -0.00220 -0.00147 -0.00575 0.00328 101 12 H 1S 0.01671 -0.00993 -0.00154 0.00194 -0.00170 102 2S 0.01588 -0.00874 -0.00135 0.00309 -0.00104 103 13 H 1S -0.00242 0.00811 -0.00106 0.00402 0.00144 104 2S -0.00166 0.00534 -0.00102 0.00503 0.00280 105 14 H 1S -0.00100 -0.00013 -0.00010 -0.00069 0.00105 106 2S -0.00204 -0.00038 0.00006 -0.00099 0.00117 107 15 C 1S 0.00012 -0.00031 -0.00016 -0.00082 -0.00007 108 2S -0.00134 -0.00051 0.00064 0.00233 0.00042 109 2PX -0.00229 -0.00005 0.00256 0.00541 0.00117 110 2PY -0.00230 0.00012 -0.00041 0.00262 -0.00042 111 2PZ -0.00079 -0.00138 0.00185 0.00200 0.00099 112 3S -0.00364 -0.00023 0.00142 0.00285 -0.00038 113 3PX -0.00184 0.00014 0.00135 0.00369 0.00132 114 3PY 0.00001 -0.00089 -0.00003 0.00203 0.00012 115 3PZ -0.00113 -0.00026 0.00168 0.00204 0.00000 116 4XX 0.00003 0.00011 -0.00002 -0.00022 0.00008 117 4YY 0.00015 -0.00007 0.00001 0.00004 -0.00001 118 4ZZ -0.00003 0.00003 -0.00004 0.00003 -0.00010 119 4XY 0.00013 0.00018 -0.00002 -0.00006 0.00001 120 4XZ 0.00003 0.00010 0.00009 -0.00003 0.00000 121 4YZ 0.00015 0.00011 -0.00003 -0.00023 -0.00001 122 16 C 1S -0.00011 0.00057 -0.00027 -0.00026 -0.00015 123 2S 0.00040 -0.00090 0.00041 0.00034 0.00011 124 2PX -0.00097 -0.00319 0.00142 0.00302 0.00055 125 2PY 0.00126 0.00002 0.00057 -0.00109 0.00046 126 2PZ -0.00060 -0.00255 0.00099 0.00228 0.00052 127 3S 0.00159 -0.00306 0.00029 0.00172 0.00055 128 3PX -0.00070 -0.00203 0.00087 0.00155 0.00013 129 3PY 0.00134 0.00063 0.00000 -0.00055 0.00041 130 3PZ -0.00045 -0.00256 0.00032 0.00176 0.00045 131 4XX -0.00003 -0.00003 -0.00001 0.00002 0.00004 132 4YY 0.00000 -0.00004 0.00002 0.00003 0.00001 133 4ZZ 0.00000 0.00012 -0.00007 -0.00008 -0.00007 134 4XY -0.00013 0.00002 0.00010 0.00023 0.00004 135 4XZ 0.00001 -0.00009 0.00005 -0.00002 0.00000 136 4YZ -0.00009 -0.00009 0.00009 0.00015 0.00003 137 17 C 1S 0.00013 0.00003 -0.00003 -0.00016 0.00007 138 2S -0.00018 0.00009 -0.00003 0.00059 -0.00011 139 2PX -0.00006 0.00010 -0.00012 0.00040 -0.00005 140 2PY 0.00002 0.00026 0.00017 0.00029 -0.00002 141 2PZ 0.00037 0.00014 -0.00013 -0.00018 -0.00016 142 3S -0.00020 -0.00002 0.00016 0.00112 -0.00013 143 3PX 0.00012 -0.00010 -0.00009 0.00002 -0.00009 144 3PY -0.00008 0.00009 0.00006 0.00014 0.00004 145 3PZ 0.00041 0.00050 -0.00026 -0.00024 -0.00028 146 4XX 0.00002 0.00004 -0.00004 -0.00007 -0.00002 147 4YY 0.00002 0.00002 0.00003 0.00003 0.00000 148 4ZZ -0.00004 -0.00008 0.00001 0.00000 0.00001 149 4XY -0.00002 -0.00010 0.00001 0.00004 0.00001 150 4XZ -0.00002 -0.00001 0.00002 0.00002 0.00000 151 4YZ -0.00002 -0.00009 0.00000 0.00009 0.00001 152 18 H 1S -0.00023 0.00048 -0.00024 -0.00001 -0.00028 153 2S -0.00023 0.00102 -0.00025 -0.00013 -0.00010 154 19 H 1S -0.00012 -0.00023 0.00000 0.00017 0.00002 155 2S -0.00042 -0.00083 0.00028 0.00005 0.00029 156 20 H 1S -0.00130 0.00016 -0.00041 0.00177 -0.00041 157 2S -0.00061 0.00053 -0.00025 0.00071 -0.00067 158 21 O 1S 0.00017 0.00016 0.00005 0.00011 0.00000 159 2S -0.00051 -0.00055 -0.00017 -0.00025 -0.00013 160 2PX -0.00016 -0.00088 -0.00094 0.00017 -0.00009 161 2PY 0.00000 0.00001 0.00031 0.00046 -0.00005 162 2PZ 0.00057 0.00045 0.00014 0.00175 -0.00007 163 3S 0.00010 0.00027 -0.00047 -0.00070 0.00071 164 3PX 0.00019 -0.00035 -0.00083 -0.00011 0.00009 165 3PY -0.00005 -0.00007 0.00030 0.00019 -0.00017 166 3PZ 0.00055 0.00015 -0.00014 0.00076 -0.00036 167 4XX -0.00011 -0.00007 0.00008 0.00020 -0.00001 168 4YY 0.00002 -0.00005 -0.00002 -0.00001 -0.00004 169 4ZZ -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 170 4XY -0.00001 0.00005 0.00003 0.00002 -0.00002 171 4XZ 0.00003 0.00000 0.00003 -0.00005 0.00000 172 4YZ 0.00004 0.00000 -0.00003 -0.00017 0.00002 173 22 O 1S -0.00013 -0.00024 0.00001 0.00001 0.00001 174 2S 0.00025 0.00047 -0.00007 0.00013 0.00003 175 2PX 0.00074 0.00252 -0.00087 -0.00148 -0.00036 176 2PY -0.00051 0.00016 -0.00024 0.00050 0.00001 177 2PZ 0.00126 0.00186 -0.00054 -0.00179 -0.00037 178 3S 0.00029 0.00152 0.00019 -0.00050 -0.00001 179 3PX 0.00057 0.00228 -0.00059 -0.00134 -0.00031 180 3PY -0.00046 0.00020 -0.00018 0.00030 -0.00001 181 3PZ 0.00102 0.00155 -0.00056 -0.00155 -0.00033 182 4XX -0.00002 -0.00012 0.00002 0.00009 0.00000 183 4YY -0.00002 -0.00004 -0.00003 0.00004 0.00001 184 4ZZ -0.00001 0.00003 -0.00002 -0.00003 -0.00001 185 4XY 0.00005 0.00008 -0.00001 -0.00007 -0.00001 186 4XZ -0.00001 -0.00002 0.00000 0.00001 0.00000 187 4YZ 0.00000 0.00004 -0.00001 0.00002 -0.00002 188 23 H 1S 0.00009 0.00020 -0.00012 -0.00031 -0.00004 189 2S 0.00042 0.00041 -0.00035 -0.00087 -0.00012 91 92 93 94 95 91 7 H 1S 0.21693 92 2S 0.17899 0.17164 93 8 H 1S -0.02222 -0.02568 0.21693 94 2S -0.02568 -0.03291 0.17899 0.17163 95 9 H 1S -0.00941 -0.01833 -0.02289 -0.02724 0.21714 96 2S -0.02008 -0.02682 -0.02757 -0.03410 0.17586 97 10 H 1S 0.00342 0.01033 -0.00882 -0.02288 -0.01340 98 2S 0.00712 0.01814 -0.02136 -0.03822 -0.01059 99 11 H 1S -0.00882 -0.02288 0.00342 0.01033 -0.00724 100 2S -0.02136 -0.03822 0.00712 0.01814 -0.01154 101 12 H 1S -0.02289 -0.02724 -0.00941 -0.01833 0.00159 102 2S -0.02758 -0.03410 -0.02008 -0.02682 -0.00152 103 13 H 1S -0.00034 -0.00360 -0.00063 -0.00022 -0.00529 104 2S -0.00120 -0.00328 -0.00021 -0.00044 -0.01224 105 14 H 1S -0.00063 -0.00022 -0.00034 -0.00360 -0.00897 106 2S -0.00021 -0.00044 -0.00120 -0.00327 -0.00567 107 15 C 1S -0.00015 -0.00151 -0.00005 0.00058 -0.00154 108 2S -0.00040 0.00011 -0.00019 -0.00103 0.00206 109 2PX 0.00505 0.01517 -0.00044 -0.00607 -0.00479 110 2PY 0.00069 0.00607 0.00075 0.00444 -0.00970 111 2PZ 0.00682 0.00957 -0.00028 -0.00384 -0.00401 112 3S 0.00376 0.00975 -0.00200 -0.00662 0.02037 113 3PX 0.00141 0.00671 0.00181 -0.00104 -0.00386 114 3PY -0.00192 0.00049 0.00061 0.00090 -0.01137 115 3PZ 0.01246 0.01873 -0.00424 -0.00986 -0.00076 116 4XX 0.00035 0.00029 -0.00016 -0.00018 -0.00022 117 4YY -0.00008 -0.00018 -0.00019 -0.00042 0.00017 118 4ZZ 0.00003 0.00021 -0.00006 0.00012 -0.00023 119 4XY -0.00004 0.00046 -0.00041 -0.00102 0.00116 120 4XZ -0.00002 0.00056 -0.00004 -0.00048 0.00024 121 4YZ 0.00023 0.00024 -0.00040 -0.00077 0.00057 122 16 C 1S -0.00005 0.00058 -0.00015 -0.00151 0.00408 123 2S -0.00019 -0.00103 -0.00040 0.00011 -0.00634 124 2PX -0.00044 -0.00606 0.00505 0.01516 -0.01727 125 2PY -0.00075 -0.00444 -0.00069 -0.00607 0.01446 126 2PZ -0.00028 -0.00384 0.00682 0.00957 -0.00486 127 3S -0.00200 -0.00661 0.00376 0.00975 -0.02950 128 3PX 0.00181 -0.00104 0.00141 0.00671 -0.01403 129 3PY -0.00061 -0.00090 0.00192 -0.00048 -0.00486 130 3PZ -0.00424 -0.00986 0.01246 0.01872 -0.00815 131 4XX -0.00016 -0.00018 0.00035 0.00029 0.00033 132 4YY -0.00019 -0.00042 -0.00008 -0.00018 0.00113 133 4ZZ -0.00006 0.00012 0.00003 0.00021 -0.00055 134 4XY 0.00041 0.00103 0.00004 -0.00046 -0.00137 135 4XZ -0.00004 -0.00048 -0.00002 0.00056 0.00012 136 4YZ 0.00040 0.00077 -0.00023 -0.00024 -0.00127 137 17 C 1S 0.00003 -0.00020 0.00003 -0.00020 0.00003 138 2S 0.00031 0.00145 0.00031 0.00145 -0.00057 139 2PX 0.00016 0.00178 0.00016 0.00178 0.00048 140 2PY 0.00010 0.00108 -0.00010 -0.00108 -0.00079 141 2PZ 0.00117 0.00026 0.00117 0.00026 0.00233 142 3S 0.00014 0.00175 0.00014 0.00175 -0.00148 143 3PX -0.00114 -0.00061 -0.00114 -0.00061 0.00031 144 3PY -0.00068 -0.00008 0.00068 0.00008 0.00086 145 3PZ 0.00049 0.00033 0.00049 0.00033 0.00146 146 4XX -0.00009 -0.00015 -0.00009 -0.00015 -0.00016 147 4YY -0.00008 -0.00005 -0.00008 -0.00005 0.00008 148 4ZZ 0.00028 0.00025 0.00028 0.00025 0.00006 149 4XY -0.00019 -0.00050 0.00019 0.00050 0.00003 150 4XZ 0.00003 0.00001 0.00003 0.00001 -0.00021 151 4YZ -0.00017 -0.00019 0.00017 0.00019 0.00029 152 18 H 1S 0.00096 0.00362 -0.00193 -0.00036 -0.00805 153 2S -0.00010 0.00234 0.00431 0.00495 -0.00435 154 19 H 1S 0.00108 0.00093 0.00108 0.00093 0.00045 155 2S 0.00129 0.00051 0.00129 0.00051 0.00001 156 20 H 1S -0.00193 -0.00036 0.00095 0.00362 -0.00202 157 2S 0.00431 0.00495 -0.00010 0.00234 -0.00285 158 21 O 1S 0.00019 0.00148 -0.00010 -0.00077 0.00027 159 2S 0.00028 -0.00270 0.00005 0.00190 -0.00065 160 2PX -0.00315 -0.00742 0.00034 0.00462 0.00042 161 2PY 0.00017 0.00121 -0.00008 -0.00423 0.00414 162 2PZ -0.00406 -0.00152 -0.00141 -0.00297 0.00615 163 3S -0.00398 -0.00955 0.00235 0.00493 -0.00284 164 3PX -0.00455 -0.00836 0.00114 0.00490 0.00000 165 3PY 0.00079 0.00169 -0.00027 -0.00317 0.00403 166 3PZ -0.00269 -0.00184 -0.00126 -0.00197 0.00529 167 4XX 0.00028 0.00063 -0.00010 -0.00028 -0.00014 168 4YY 0.00012 0.00018 -0.00015 0.00000 0.00004 169 4ZZ 0.00003 -0.00002 0.00007 0.00022 0.00006 170 4XY 0.00020 0.00051 -0.00012 -0.00030 -0.00017 171 4XZ 0.00012 0.00021 -0.00005 -0.00015 0.00000 172 4YZ -0.00002 -0.00026 -0.00001 -0.00001 0.00008 173 22 O 1S -0.00010 -0.00077 0.00019 0.00148 0.00030 174 2S 0.00005 0.00190 0.00028 -0.00270 -0.00116 175 2PX 0.00034 0.00462 -0.00315 -0.00741 -0.00314 176 2PY 0.00008 0.00423 -0.00017 -0.00120 0.00246 177 2PZ -0.00141 -0.00298 -0.00406 -0.00151 -0.00083 178 3S 0.00235 0.00493 -0.00398 -0.00955 0.00162 179 3PX 0.00114 0.00489 -0.00455 -0.00836 -0.00071 180 3PY 0.00027 0.00317 -0.00079 -0.00169 0.00217 181 3PZ -0.00126 -0.00198 -0.00269 -0.00184 0.00107 182 4XX -0.00010 -0.00028 0.00028 0.00063 -0.00078 183 4YY -0.00015 0.00000 0.00012 0.00018 0.00045 184 4ZZ 0.00007 0.00022 0.00003 -0.00002 -0.00011 185 4XY 0.00012 0.00030 -0.00020 -0.00051 -0.00008 186 4XZ -0.00005 -0.00015 0.00012 0.00021 0.00013 187 4YZ 0.00001 0.00001 0.00002 0.00026 -0.00054 188 23 H 1S -0.00069 -0.00122 -0.00069 -0.00122 -0.00050 189 2S -0.00181 -0.00266 -0.00181 -0.00266 0.00055 96 97 98 99 100 96 2S 0.16496 97 10 H 1S -0.00728 0.21593 98 2S -0.00004 0.16994 0.16628 99 11 H 1S -0.01829 -0.02780 -0.03451 0.21593 100 2S -0.02512 -0.03451 -0.04555 0.16994 0.16628 101 12 H 1S -0.00152 -0.00724 -0.01154 -0.01340 -0.01059 102 2S -0.00431 -0.01829 -0.02512 -0.00728 -0.00004 103 13 H 1S -0.01306 0.01701 0.03244 -0.02500 -0.05357 104 2S -0.01808 0.03048 0.04130 -0.05205 -0.06142 105 14 H 1S -0.00497 -0.02500 -0.05357 0.01701 0.03245 106 2S -0.00227 -0.05205 -0.06142 0.03048 0.04131 107 15 C 1S -0.00261 0.00009 -0.00157 0.00211 0.00286 108 2S 0.00377 0.00017 0.00337 -0.00547 -0.00626 109 2PX 0.00464 0.00264 -0.00525 -0.01758 -0.01629 110 2PY -0.01643 0.00031 -0.00814 -0.00282 -0.00554 111 2PZ 0.00639 0.00232 -0.00186 -0.01902 -0.03806 112 3S 0.02623 0.00046 0.00730 -0.00477 -0.01426 113 3PX 0.00368 0.00974 0.00638 -0.02014 -0.02388 114 3PY -0.01246 0.00532 -0.00234 -0.00649 -0.00532 115 3PZ 0.00671 0.00139 0.00015 -0.01303 -0.02557 116 4XX 0.00028 0.00007 0.00073 -0.00031 -0.00458 117 4YY 0.00015 -0.00031 -0.00071 0.00002 0.00153 118 4ZZ -0.00083 0.00031 0.00002 0.00078 0.00305 119 4XY 0.00147 0.00088 0.00118 -0.00019 -0.00009 120 4XZ 0.00089 0.00045 0.00037 0.00020 -0.00037 121 4YZ 0.00104 0.00090 0.00185 -0.00044 0.00013 122 16 C 1S 0.00292 0.00211 0.00286 0.00009 -0.00157 123 2S -0.00297 -0.00547 -0.00626 0.00017 0.00337 124 2PX -0.02259 -0.01758 -0.01629 0.00264 -0.00526 125 2PY 0.01733 0.00282 0.00553 -0.00031 0.00814 126 2PZ -0.01181 -0.01902 -0.03805 0.00232 -0.00186 127 3S -0.02847 -0.00477 -0.01425 0.00046 0.00730 128 3PX -0.01789 -0.02014 -0.02387 0.00973 0.00637 129 3PY -0.00477 0.00649 0.00532 -0.00531 0.00234 130 3PZ -0.01338 -0.01302 -0.02556 0.00139 0.00015 131 4XX -0.00067 -0.00031 -0.00458 0.00007 0.00073 132 4YY 0.00161 0.00002 0.00153 -0.00031 -0.00071 133 4ZZ -0.00050 0.00078 0.00305 0.00031 0.00002 134 4XY -0.00017 0.00019 0.00010 -0.00088 -0.00118 135 4XZ -0.00046 0.00020 -0.00037 0.00045 0.00037 136 4YZ -0.00062 0.00044 -0.00013 -0.00090 -0.00185 137 17 C 1S 0.00032 0.00189 0.00272 0.00189 0.00272 138 2S -0.00251 -0.00550 -0.00660 -0.00550 -0.00661 139 2PX -0.00236 -0.00397 -0.00748 -0.00397 -0.00748 140 2PY 0.00311 0.00120 0.00478 -0.00120 -0.00478 141 2PZ 0.00527 -0.00842 -0.00090 -0.00842 -0.00090 142 3S -0.00319 -0.00813 -0.01072 -0.00813 -0.01072 143 3PX -0.00078 0.00445 0.00292 0.00445 0.00292 144 3PY 0.00100 -0.00431 -0.00729 0.00431 0.00729 145 3PZ 0.00219 -0.00991 0.00070 -0.00991 0.00070 146 4XX -0.00032 0.00060 0.00160 0.00060 0.00160 147 4YY 0.00021 0.00010 0.00112 0.00010 0.00112 148 4ZZ 0.00022 -0.00049 -0.00256 -0.00049 -0.00256 149 4XY -0.00011 -0.00027 -0.00147 0.00027 0.00147 150 4XZ 0.00000 0.00039 0.00094 0.00039 0.00094 151 4YZ -0.00036 -0.00016 -0.00313 0.00016 0.00313 152 18 H 1S -0.00416 0.00507 0.01533 -0.00257 -0.00622 153 2S -0.00116 0.00721 0.01714 -0.00698 -0.01089 154 19 H 1S 0.00163 -0.00401 -0.00757 -0.00401 -0.00757 155 2S 0.00218 0.00596 -0.00842 0.00596 -0.00843 156 20 H 1S -0.00894 -0.00257 -0.00622 0.00507 0.01533 157 2S -0.01063 -0.00697 -0.01089 0.00721 0.01713 158 21 O 1S 0.00064 -0.00029 -0.00186 0.00247 -0.00390 159 2S -0.00182 0.00059 0.00405 -0.00571 0.00520 160 2PX -0.00852 0.00035 -0.00766 -0.00293 0.03406 161 2PY 0.00308 0.00238 -0.00835 -0.00146 0.03724 162 2PZ 0.00134 0.00405 -0.00691 -0.00480 0.06462 163 3S -0.00272 0.00244 0.01126 -0.01333 0.00937 164 3PX -0.00714 -0.00061 -0.00768 0.00015 0.02980 165 3PY 0.00308 0.00185 -0.00726 0.00175 0.02632 166 3PZ 0.00040 0.00295 -0.00401 -0.00079 0.04875 167 4XX 0.00008 0.00050 0.00018 -0.00054 0.00006 168 4YY -0.00003 -0.00015 0.00006 -0.00055 -0.00276 169 4ZZ -0.00024 -0.00026 -0.00050 0.00098 0.00098 170 4XY 0.00002 0.00004 0.00018 0.00014 -0.00087 171 4XZ 0.00006 0.00001 -0.00030 0.00117 0.00114 172 4YZ 0.00028 0.00004 0.00058 0.00064 -0.00220 173 22 O 1S -0.00252 0.00247 -0.00390 -0.00029 -0.00186 174 2S 0.00539 -0.00571 0.00520 0.00059 0.00405 175 2PX 0.00053 -0.00293 0.03405 0.00035 -0.00766 176 2PY -0.00904 0.00146 -0.03722 -0.00238 0.00835 177 2PZ -0.00038 -0.00480 0.06462 0.00406 -0.00691 178 3S 0.01045 -0.01333 0.00937 0.00244 0.01126 179 3PX 0.00212 0.00015 0.02980 -0.00061 -0.00767 180 3PY -0.00531 -0.00175 -0.02631 -0.00185 0.00726 181 3PZ 0.00269 -0.00079 0.04875 0.00295 -0.00401 182 4XX -0.00088 -0.00054 0.00006 0.00050 0.00018 183 4YY -0.00030 -0.00055 -0.00276 -0.00015 0.00006 184 4ZZ 0.00018 0.00098 0.00098 -0.00026 -0.00050 185 4XY 0.00009 -0.00014 0.00087 -0.00004 -0.00018 186 4XZ -0.00014 0.00117 0.00114 0.00001 -0.00030 187 4YZ -0.00048 -0.00064 0.00220 -0.00004 -0.00058 188 23 H 1S -0.00051 0.00266 0.00727 0.00266 0.00727 189 2S 0.00035 0.00702 0.01618 0.00702 0.01619 101 102 103 104 105 101 12 H 1S 0.21713 102 2S 0.17586 0.16496 103 13 H 1S -0.00897 -0.00497 0.21529 104 2S -0.00567 -0.00227 0.17308 0.15894 105 14 H 1S -0.00529 -0.01306 -0.03157 -0.03522 0.21529 106 2S -0.01224 -0.01808 -0.03522 -0.03753 0.17308 107 15 C 1S 0.00408 0.00292 -0.00263 -0.00281 -0.00124 108 2S -0.00634 -0.00297 0.00805 0.01140 0.00104 109 2PX -0.01726 -0.02259 0.02531 0.05156 0.00605 110 2PY -0.01446 -0.01732 0.00457 0.00982 0.00206 111 2PZ -0.00486 -0.01181 0.02413 0.05074 0.00384 112 3S -0.02949 -0.02846 -0.00338 0.00315 0.01568 113 3PX -0.01402 -0.01789 0.03165 0.05085 -0.00285 114 3PY 0.00485 0.00477 0.01292 0.02065 -0.00665 115 3PZ -0.00815 -0.01338 0.01169 0.02778 0.00496 116 4XX 0.00033 -0.00067 0.00042 0.00044 -0.00012 117 4YY 0.00113 0.00161 -0.00006 -0.00015 0.00033 118 4ZZ -0.00055 -0.00050 -0.00121 -0.00139 -0.00055 119 4XY 0.00137 0.00017 -0.00009 -0.00071 -0.00128 120 4XZ 0.00012 -0.00046 -0.00067 -0.00051 -0.00051 121 4YZ 0.00127 0.00062 -0.00002 -0.00017 -0.00126 122 16 C 1S -0.00154 -0.00261 -0.00124 -0.00321 -0.00263 123 2S 0.00206 0.00376 0.00104 0.00341 0.00805 124 2PX -0.00479 0.00464 0.00605 0.02198 0.02531 125 2PY 0.00970 0.01643 -0.00206 -0.00740 -0.00457 126 2PZ -0.00401 0.00638 0.00384 0.01342 0.02413 127 3S 0.02037 0.02622 0.01568 0.02780 -0.00337 128 3PX -0.00386 0.00368 -0.00285 0.00369 0.03165 129 3PY 0.01136 0.01246 0.00665 0.00430 -0.01293 130 3PZ -0.00076 0.00671 0.00496 0.01379 0.01169 131 4XX -0.00022 0.00028 -0.00012 0.00000 0.00042 132 4YY 0.00017 0.00015 0.00033 0.00033 -0.00006 133 4ZZ -0.00023 -0.00083 -0.00055 -0.00111 -0.00121 134 4XY -0.00116 -0.00147 0.00128 0.00256 0.00009 135 4XZ 0.00024 0.00089 -0.00051 -0.00036 -0.00067 136 4YZ -0.00057 -0.00104 0.00126 0.00282 0.00002 137 17 C 1S 0.00003 0.00032 -0.00112 -0.00173 -0.00112 138 2S -0.00057 -0.00251 0.00309 0.00488 0.00309 139 2PX 0.00048 -0.00236 0.00252 0.00483 0.00252 140 2PY 0.00079 -0.00311 -0.00028 -0.00067 0.00028 141 2PZ 0.00233 0.00527 0.00308 0.00345 0.00308 142 3S -0.00148 -0.00319 0.00385 0.00721 0.00385 143 3PX 0.00031 -0.00078 -0.00343 -0.00266 -0.00343 144 3PY -0.00086 -0.00100 -0.00247 -0.00303 0.00247 145 3PZ 0.00146 0.00219 0.00142 -0.00121 0.00142 146 4XX -0.00016 -0.00032 -0.00055 -0.00102 -0.00055 147 4YY 0.00008 0.00021 -0.00024 -0.00017 -0.00024 148 4ZZ 0.00006 0.00022 0.00047 0.00083 0.00047 149 4XY -0.00003 0.00011 -0.00017 0.00030 0.00017 150 4XZ -0.00021 0.00000 -0.00018 0.00000 -0.00018 151 4YZ -0.00029 0.00036 -0.00005 0.00052 0.00005 152 18 H 1S -0.00202 -0.00894 0.00248 0.00447 -0.00511 153 2S -0.00285 -0.01063 0.00465 0.00591 -0.00978 154 19 H 1S 0.00045 0.00163 0.00355 0.00647 0.00355 155 2S 0.00001 0.00218 0.00220 0.00728 0.00219 156 20 H 1S -0.00805 -0.00416 -0.00511 -0.01065 0.00248 157 2S -0.00435 -0.00116 -0.00977 -0.01718 0.00465 158 21 O 1S 0.00030 -0.00252 -0.00177 -0.00270 0.00058 159 2S -0.00116 0.00539 0.00218 0.00417 -0.00069 160 2PX -0.00314 0.00053 0.00116 0.00434 -0.00313 161 2PY -0.00246 0.00903 -0.00041 0.00207 -0.00275 162 2PZ -0.00082 -0.00038 -0.00144 0.00443 -0.00692 163 3S 0.00162 0.01044 0.01641 0.01705 -0.00618 164 3PX -0.00071 0.00212 0.00080 0.00079 -0.00336 165 3PY -0.00216 0.00531 -0.00446 -0.00283 -0.00131 166 3PZ 0.00107 0.00269 -0.00561 -0.00444 -0.00539 167 4XX -0.00078 -0.00088 0.00021 0.00130 0.00001 168 4YY 0.00045 -0.00030 -0.00032 -0.00042 0.00039 169 4ZZ -0.00011 0.00018 -0.00157 -0.00217 0.00029 170 4XY 0.00008 -0.00009 -0.00023 -0.00037 0.00021 171 4XZ 0.00013 -0.00014 -0.00065 -0.00047 0.00001 172 4YZ 0.00054 0.00048 -0.00028 -0.00097 -0.00001 173 22 O 1S 0.00027 0.00064 0.00058 0.00121 -0.00177 174 2S -0.00065 -0.00182 -0.00069 -0.00104 0.00218 175 2PX 0.00042 -0.00852 -0.00313 -0.01764 0.00116 176 2PY -0.00413 -0.00308 0.00275 0.00414 0.00041 177 2PZ 0.00615 0.00134 -0.00692 -0.02057 -0.00143 178 3S -0.00284 -0.00272 -0.00617 -0.01247 0.01641 179 3PX 0.00000 -0.00714 -0.00336 -0.01545 0.00081 180 3PY -0.00403 -0.00308 0.00131 0.00143 0.00446 181 3PZ 0.00529 0.00040 -0.00539 -0.01639 -0.00561 182 4XX -0.00014 0.00008 0.00001 0.00042 0.00021 183 4YY 0.00004 -0.00003 0.00039 0.00062 -0.00032 184 4ZZ 0.00006 -0.00024 0.00029 0.00048 -0.00157 185 4XY 0.00017 -0.00002 -0.00021 -0.00079 0.00023 186 4XZ 0.00000 0.00006 0.00001 0.00008 -0.00065 187 4YZ -0.00008 -0.00028 0.00001 -0.00007 0.00028 188 23 H 1S -0.00049 -0.00051 -0.00241 -0.00501 -0.00241 189 2S 0.00055 0.00036 -0.00705 -0.01207 -0.00705 106 107 108 109 110 106 2S 0.15894 107 15 C 1S -0.00321 2.05255 108 2S 0.00341 -0.06339 0.33288 109 2PX 0.02198 -0.01203 0.01861 0.34621 110 2PY 0.00740 0.00506 -0.01303 0.04015 0.43070 111 2PZ 0.01342 0.01511 -0.02721 0.02220 -0.02892 112 3S 0.02780 -0.17203 0.27248 0.09834 0.01737 113 3PX 0.00369 -0.01878 0.03665 0.16688 0.03759 114 3PY -0.00430 0.00736 -0.00397 0.05104 0.12293 115 3PZ 0.01380 0.00256 -0.01650 0.08140 0.01243 116 4XX 0.00000 -0.01177 -0.01308 -0.01163 0.00701 117 4YY 0.00033 -0.01725 -0.00102 0.00623 -0.01259 118 4ZZ -0.00110 -0.01571 -0.00410 0.00185 0.01309 119 4XY -0.00256 -0.00020 0.00034 0.00113 -0.00496 120 4XZ -0.00036 0.00345 -0.00809 0.01110 -0.00916 121 4YZ -0.00282 0.00424 -0.00860 -0.01262 -0.00768 122 16 C 1S -0.00281 0.01947 -0.04084 -0.01342 0.08014 123 2S 0.01140 -0.04084 0.07591 0.02567 -0.16580 124 2PX 0.05156 -0.01341 0.02566 0.16092 0.01947 125 2PY -0.00981 -0.08014 0.16581 -0.01944 -0.32465 126 2PZ 0.05074 -0.01089 0.01980 0.09935 0.03390 127 3S 0.00316 0.00180 0.02807 0.06626 -0.12944 128 3PX 0.05086 -0.00344 0.00367 0.09437 0.01942 129 3PY -0.02065 -0.00105 0.01886 -0.02433 -0.10079 130 3PZ 0.02778 -0.00661 0.01818 0.06393 0.03852 131 4XX 0.00044 0.00325 -0.00759 0.00048 0.01313 132 4YY -0.00015 -0.00653 0.01193 -0.00092 -0.00799 133 4ZZ -0.00139 0.00346 -0.00793 -0.00233 0.01007 134 4XY 0.00070 -0.00007 0.00037 0.01259 0.00563 135 4XZ -0.00051 -0.00133 0.00307 0.00017 -0.00448 136 4YZ 0.00017 0.00081 -0.00172 0.00512 -0.00037 137 17 C 1S -0.00173 -0.00316 0.00630 -0.00913 -0.01013 138 2S 0.00488 0.00672 -0.01756 0.02192 0.03219 139 2PX 0.00483 0.01114 -0.02806 0.02080 0.01616 140 2PY 0.00067 0.00217 -0.00474 0.03530 -0.02090 141 2PZ 0.00345 -0.00866 0.02121 -0.03431 -0.02128 142 3S 0.00721 0.00988 -0.01226 0.04433 0.05398 143 3PX -0.00266 0.00779 -0.01318 0.01209 0.01701 144 3PY 0.00303 0.00139 -0.00393 0.03155 -0.00045 145 3PZ -0.00121 -0.00626 0.01180 -0.03279 -0.02176 146 4XX -0.00102 -0.00162 0.00400 -0.00735 0.00167 147 4YY -0.00017 0.00217 -0.00464 0.00888 -0.00517 148 4ZZ 0.00083 -0.00094 0.00176 -0.00479 0.00206 149 4XY -0.00030 -0.00103 0.00239 -0.00015 -0.00067 150 4XZ 0.00000 0.00005 -0.00046 0.00443 0.00026 151 4YZ -0.00052 0.00000 0.00012 0.00418 0.00250 152 18 H 1S -0.01065 0.01654 -0.03648 -0.00832 0.04030 153 2S -0.01718 0.02040 -0.04063 -0.02370 0.06419 154 19 H 1S 0.00647 -0.00290 0.00541 -0.00916 0.00538 155 2S 0.00728 -0.00329 0.00506 0.00164 0.00259 156 20 H 1S 0.00447 -0.06820 0.13566 0.06571 0.16919 157 2S 0.00591 -0.02048 0.04650 0.03957 0.13843 158 21 O 1S 0.00121 0.00537 -0.00687 0.02953 -0.00841 159 2S -0.00104 -0.00988 0.01073 -0.06593 0.03095 160 2PX -0.01765 -0.05683 0.12360 -0.16690 0.10828 161 2PY -0.00414 0.02549 -0.05167 0.09862 -0.03175 162 2PZ -0.02057 0.03477 -0.06520 0.17837 -0.07012 163 3S -0.01247 0.01403 -0.02640 -0.06857 -0.04042 164 3PX -0.01545 -0.02658 0.06226 -0.10152 0.05729 165 3PY -0.00143 0.01946 -0.03879 0.07144 -0.02508 166 3PZ -0.01639 0.01512 -0.02656 0.08268 -0.04075 167 4XX 0.00042 -0.00369 0.00604 0.00642 0.00823 168 4YY 0.00062 -0.00126 0.00120 -0.00465 0.00050 169 4ZZ 0.00048 -0.00089 0.00060 -0.00146 0.00487 170 4XY 0.00079 0.00464 -0.00907 0.00889 0.00340 171 4XZ 0.00008 0.00489 -0.00780 0.00431 -0.00310 172 4YZ 0.00007 -0.00277 0.00505 -0.01130 -0.00410 173 22 O 1S -0.00269 -0.00177 0.00495 -0.00445 -0.00162 174 2S 0.00416 0.00716 -0.01548 0.01396 0.01726 175 2PX 0.00434 0.01256 -0.02727 -0.07076 0.03231 176 2PY -0.00206 0.02271 -0.05458 0.02753 0.05833 177 2PZ 0.00443 0.00199 -0.00189 -0.04869 -0.05123 178 3S 0.01705 -0.00338 -0.00397 0.01643 -0.03057 179 3PX 0.00079 0.00941 -0.02046 -0.05943 0.01728 180 3PY 0.00283 0.01410 -0.03728 0.01911 0.03996 181 3PZ -0.00444 0.00235 -0.00388 -0.04772 -0.04115 182 4XX 0.00130 0.00027 0.00014 0.00368 0.00416 183 4YY -0.00042 0.00139 -0.00234 0.00091 0.00258 184 4ZZ -0.00217 0.00102 -0.00120 -0.00256 0.00250 185 4XY 0.00037 -0.00070 0.00154 -0.00303 -0.00608 186 4XZ -0.00047 0.00006 -0.00020 0.00117 0.00136 187 4YZ 0.00097 0.00092 -0.00213 0.00170 0.00473 188 23 H 1S -0.00501 -0.00481 0.01264 -0.02124 0.00579 189 2S -0.01207 -0.00436 0.01309 -0.04172 -0.00555 111 112 113 114 115 111 2PZ 0.37882 112 3S -0.02416 0.30239 113 3PX 0.08370 0.06511 0.10753 114 3PY 0.01636 -0.00109 0.03278 0.05313 115 3PZ 0.16316 0.01249 0.06592 0.02382 0.09325 116 4XX 0.01131 -0.01110 -0.00269 0.00135 0.00336 117 4YY -0.00557 -0.00003 -0.00019 -0.00171 -0.00081 118 4ZZ -0.00482 -0.00313 0.00075 0.00225 -0.00239 119 4XY -0.01133 0.00070 -0.00125 -0.00301 -0.00445 120 4XZ -0.00702 -0.00262 0.00148 -0.00128 0.00020 121 4YZ 0.00937 -0.01358 -0.00464 -0.00212 0.00057 122 16 C 1S -0.01091 0.00180 -0.00344 0.00105 -0.00661 123 2S 0.01984 0.02807 0.00368 -0.01885 0.01819 124 2PX 0.09936 0.06624 0.09437 0.02434 0.06393 125 2PY -0.03382 0.12946 -0.01940 -0.10079 -0.03849 126 2PZ 0.11877 0.07404 0.05074 0.02189 0.08163 127 3S 0.07408 -0.02100 0.03377 0.01285 0.04416 128 3PX 0.05074 0.03376 0.04459 0.01944 0.04239 129 3PY -0.02186 -0.01283 -0.01943 -0.02620 -0.02098 130 3PZ 0.08162 0.04414 0.04239 0.02098 0.04845 131 4XX -0.00040 -0.00418 0.00003 0.00386 0.00090 132 4YY 0.00075 0.01065 0.00134 -0.00339 -0.00132 133 4ZZ -0.00380 -0.00858 -0.00231 0.00223 -0.00162 134 4XY 0.00419 0.00612 0.00720 0.00241 0.00480 135 4XZ 0.00034 0.00377 0.00085 -0.00203 -0.00145 136 4YZ 0.01435 -0.00373 0.00559 0.00309 0.00723 137 17 C 1S 0.00381 0.00669 -0.00601 -0.00710 0.00104 138 2S -0.01020 -0.01116 0.01085 0.01567 0.00197 139 2PX -0.02271 -0.04028 0.01474 0.00225 -0.01111 140 2PY -0.03815 0.01438 0.02862 -0.02780 -0.02414 141 2PZ 0.00270 0.03382 -0.02619 -0.00357 -0.00501 142 3S -0.00799 0.00698 0.01790 0.02482 0.01203 143 3PX -0.01130 -0.01714 0.00544 0.00312 -0.00396 144 3PY -0.03294 0.00616 0.00958 -0.00234 -0.00879 145 3PZ -0.00868 0.00196 -0.02104 -0.01079 -0.01368 146 4XX 0.00610 0.00032 -0.00299 -0.00046 0.00146 147 4YY -0.00718 -0.00421 0.00355 -0.00211 -0.00332 148 4ZZ 0.00340 0.00360 -0.00142 0.00190 0.00199 149 4XY 0.00422 0.00110 0.00345 -0.00191 -0.00079 150 4XZ -0.00260 0.00244 0.00084 0.00049 -0.00028 151 4YZ 0.00145 -0.00005 0.00061 0.00299 0.00240 152 18 H 1S 0.00080 -0.06701 0.00166 0.02500 0.00188 153 2S 0.00812 -0.06605 -0.00133 0.02216 -0.00048 154 19 H 1S 0.00812 0.02076 -0.00569 0.00940 0.00564 155 2S 0.02478 0.03060 0.00485 0.01303 0.01768 156 20 H 1S -0.19079 0.13823 0.01463 0.04023 -0.06420 157 2S -0.15453 0.05309 -0.00286 0.02942 -0.05324 158 21 O 1S -0.02341 0.03366 -0.00189 -0.00927 0.00881 159 2S 0.05396 -0.08566 0.00925 0.02010 -0.02162 160 2PX 0.18558 0.03605 -0.02842 0.01431 0.03341 161 2PY -0.06633 -0.06385 -0.00554 0.04340 -0.00082 162 2PZ -0.08072 -0.07379 0.06531 -0.02439 -0.03147 163 3S 0.04690 -0.14502 0.00223 0.00576 -0.03622 164 3PX 0.09086 0.00385 -0.02098 0.00216 0.00671 165 3PY -0.04917 -0.04536 -0.00214 0.02759 -0.00145 166 3PZ -0.05659 -0.04402 0.02604 -0.01819 -0.02934 167 4XX 0.00738 0.00707 0.00484 0.00343 0.00474 168 4YY 0.00290 0.00255 -0.00001 -0.00238 0.00049 169 4ZZ -0.00969 0.00268 -0.00309 0.00096 -0.00347 170 4XY -0.01056 -0.00459 0.00132 0.00224 -0.00177 171 4XZ 0.00128 -0.00512 0.00089 -0.00065 0.00174 172 4YZ 0.00184 0.00392 -0.00492 -0.00177 -0.00035 173 22 O 1S 0.00858 -0.01912 0.00040 0.00866 0.00034 174 2S -0.01590 0.03953 0.00018 -0.01381 0.00415 175 2PX -0.04710 -0.05190 -0.06278 -0.00293 -0.01590 176 2PY -0.01348 -0.11865 -0.01226 0.07004 0.02566 177 2PZ -0.05766 -0.02258 -0.04579 -0.04206 -0.04491 178 3S -0.06694 0.06992 -0.00817 -0.04760 -0.02587 179 3PX -0.04760 -0.04013 -0.05124 -0.00649 -0.02006 180 3PY -0.01437 -0.07832 -0.00944 0.04592 0.01464 181 3PZ -0.05144 -0.02363 -0.03962 -0.03261 -0.03818 182 4XX 0.00503 0.00129 0.00203 0.00205 0.00335 183 4YY 0.00125 -0.00668 0.00009 0.00370 0.00190 184 4ZZ -0.00056 -0.00190 -0.00056 0.00107 -0.00081 185 4XY -0.00085 -0.00119 -0.00307 -0.00152 -0.00019 186 4XZ -0.00027 0.00024 0.00084 -0.00009 -0.00043 187 4YZ -0.00040 -0.00089 0.00049 0.00056 -0.00013 188 23 H 1S 0.01274 0.00895 -0.01224 0.00075 0.00418 189 2S 0.00475 -0.00501 -0.02403 -0.00974 -0.00722 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00081 0.00124 118 4ZZ -0.00057 -0.00025 0.00166 119 4XY -0.00068 0.00016 0.00042 0.00146 120 4XZ -0.00036 0.00086 -0.00048 0.00038 0.00147 121 4YZ 0.00059 -0.00001 -0.00006 -0.00045 -0.00023 122 16 C 1S 0.00325 -0.00653 0.00346 0.00007 -0.00133 123 2S -0.00759 0.01193 -0.00794 -0.00037 0.00307 124 2PX 0.00048 -0.00092 -0.00233 -0.01259 0.00017 125 2PY -0.01313 0.00799 -0.01007 0.00563 0.00448 126 2PZ -0.00040 0.00075 -0.00379 -0.00419 0.00034 127 3S -0.00418 0.01065 -0.00858 -0.00612 0.00378 128 3PX 0.00003 0.00134 -0.00231 -0.00720 0.00085 129 3PY -0.00386 0.00339 -0.00223 0.00241 0.00203 130 3PZ 0.00090 -0.00132 -0.00162 -0.00480 -0.00145 131 4XX 0.00057 -0.00034 0.00024 0.00016 0.00000 132 4YY -0.00034 -0.00010 -0.00026 -0.00009 -0.00023 133 4ZZ 0.00024 -0.00026 0.00074 -0.00004 -0.00019 134 4XY -0.00016 0.00009 0.00004 0.00000 0.00036 135 4XZ 0.00000 -0.00023 -0.00019 -0.00036 0.00004 136 4YZ 0.00047 -0.00007 -0.00022 -0.00055 -0.00017 137 17 C 1S -0.00035 0.00097 -0.00113 -0.00146 0.00001 138 2S 0.00109 -0.00241 0.00264 0.00346 -0.00075 139 2PX 0.00363 -0.00310 0.00371 0.00387 -0.00315 140 2PY -0.00023 -0.00267 0.00408 0.00847 -0.00029 141 2PZ -0.00250 0.00292 -0.00353 -0.00433 0.00326 142 3S -0.00051 -0.00182 0.00211 0.00259 0.00119 143 3PX -0.00005 -0.00128 0.00287 0.00192 -0.00119 144 3PY -0.00246 0.00101 0.00153 0.00349 0.00166 145 3PZ -0.00320 0.00132 0.00096 -0.00042 -0.00022 146 4XX -0.00073 -0.00007 0.00058 0.00016 -0.00060 147 4YY -0.00023 0.00019 0.00040 0.00003 0.00024 148 4ZZ 0.00112 -0.00013 -0.00110 -0.00034 0.00016 149 4XY -0.00018 -0.00054 0.00069 0.00038 -0.00063 150 4XZ -0.00044 0.00030 -0.00005 -0.00031 0.00052 151 4YZ -0.00103 0.00052 0.00028 -0.00013 0.00022 152 18 H 1S 0.00286 0.00067 0.00200 -0.00225 -0.00135 153 2S 0.00382 -0.00248 0.00396 -0.00105 -0.00287 154 19 H 1S 0.00242 0.00013 -0.00360 -0.00183 0.00183 155 2S 0.00650 0.00011 -0.00765 -0.00380 0.00289 156 20 H 1S -0.01030 -0.00133 0.00728 0.00491 -0.00219 157 2S -0.00710 -0.00114 0.00781 0.00503 -0.00106 158 21 O 1S -0.00408 0.00187 -0.00015 0.00472 0.00482 159 2S 0.01018 -0.00416 0.00085 -0.01094 -0.01112 160 2PX -0.00967 -0.00837 0.01393 -0.00470 -0.02047 161 2PY -0.01247 0.01670 -0.00483 -0.01114 0.01396 162 2PZ -0.02966 0.00733 0.02319 0.01509 0.00360 163 3S 0.00914 -0.00037 -0.00054 -0.01372 -0.00833 164 3PX -0.00838 -0.00484 0.01121 -0.00028 -0.01239 165 3PY -0.00827 0.01109 -0.00302 -0.00644 0.00952 166 3PZ -0.02041 0.00452 0.01586 0.00910 0.00057 167 4XX -0.00053 -0.00009 0.00032 -0.00036 -0.00026 168 4YY 0.00073 -0.00086 0.00021 0.00086 -0.00067 169 4ZZ -0.00006 0.00012 -0.00011 0.00000 0.00029 170 4XY 0.00044 0.00033 -0.00031 0.00003 0.00095 171 4XZ -0.00015 0.00020 0.00014 0.00023 0.00045 172 4YZ 0.00104 -0.00016 -0.00112 -0.00036 -0.00013 173 22 O 1S 0.00017 -0.00113 -0.00041 -0.00019 -0.00019 174 2S -0.00013 0.00172 0.00103 0.00005 0.00040 175 2PX -0.00181 0.00322 0.00312 0.00571 -0.00061 176 2PY -0.00128 0.00525 0.00022 0.00352 0.00129 177 2PZ -0.00149 -0.00191 0.00376 -0.00395 -0.00219 178 3S -0.00333 0.00284 0.00163 0.00090 0.00219 179 3PX -0.00099 0.00166 0.00235 0.00407 -0.00033 180 3PY -0.00137 0.00393 0.00031 0.00219 0.00114 181 3PZ -0.00131 -0.00071 0.00283 -0.00122 -0.00133 182 4XX -0.00005 0.00009 -0.00001 -0.00046 -0.00004 183 4YY 0.00012 0.00005 0.00004 0.00039 -0.00013 184 4ZZ 0.00028 -0.00010 -0.00004 -0.00010 0.00003 185 4XY -0.00034 0.00045 -0.00018 0.00033 0.00009 186 4XZ 0.00007 -0.00027 0.00014 -0.00002 -0.00007 187 4YZ 0.00012 -0.00028 0.00037 -0.00037 -0.00016 188 23 H 1S -0.00346 0.00043 0.00137 0.00038 -0.00037 189 2S -0.00562 0.00070 0.00375 0.00106 -0.00177 121 122 123 124 125 121 4YZ 0.00192 122 16 C 1S -0.00081 2.05255 123 2S 0.00171 -0.06339 0.33288 124 2PX -0.00512 -0.01203 0.01861 0.34620 125 2PY -0.00038 -0.00506 0.01302 -0.04015 0.43070 126 2PZ -0.01435 0.01511 -0.02721 0.02221 0.02891 127 3S 0.00372 -0.17204 0.27249 0.09836 -0.01738 128 3PX -0.00559 -0.01878 0.03666 0.16688 -0.03758 129 3PY 0.00309 -0.00736 0.00396 -0.05103 0.12294 130 3PZ -0.00723 0.00255 -0.01649 0.08140 -0.01242 131 4XX -0.00047 -0.01177 -0.01308 -0.01163 -0.00701 132 4YY 0.00007 -0.01725 -0.00102 0.00623 0.01259 133 4ZZ 0.00022 -0.01571 -0.00410 0.00184 -0.01309 134 4XY -0.00055 0.00020 -0.00034 -0.00113 -0.00496 135 4XZ 0.00017 0.00345 -0.00809 0.01110 0.00916 136 4YZ 0.00062 -0.00424 0.00860 0.01262 -0.00768 137 17 C 1S 0.00168 -0.00316 0.00630 -0.00913 0.01013 138 2S -0.00394 0.00672 -0.01756 0.02192 -0.03219 139 2PX -0.00431 0.01114 -0.02806 0.02081 -0.01616 140 2PY -0.00716 -0.00217 0.00474 -0.03531 -0.02089 141 2PZ 0.00376 -0.00866 0.02121 -0.03430 0.02128 142 3S -0.00486 0.00988 -0.01226 0.04433 -0.05398 143 3PX -0.00177 0.00779 -0.01318 0.01209 -0.01702 144 3PY -0.00356 -0.00139 0.00393 -0.03155 -0.00044 145 3PZ 0.00289 -0.00626 0.01180 -0.03279 0.02176 146 4XX 0.00033 -0.00162 0.00400 -0.00735 -0.00167 147 4YY 0.00008 0.00217 -0.00464 0.00888 0.00517 148 4ZZ -0.00022 -0.00094 0.00176 -0.00479 -0.00206 149 4XY 0.00005 0.00103 -0.00239 0.00015 -0.00067 150 4XZ 0.00015 0.00005 -0.00046 0.00443 -0.00026 151 4YZ 0.00040 0.00000 -0.00012 -0.00419 0.00250 152 18 H 1S 0.00732 -0.06820 0.13565 0.06568 -0.16921 153 2S 0.00649 -0.02048 0.04650 0.03955 -0.13845 154 19 H 1S -0.00070 -0.00290 0.00541 -0.00916 -0.00537 155 2S -0.00148 -0.00329 0.00506 0.00164 -0.00258 156 20 H 1S -0.01375 0.01654 -0.03648 -0.00832 -0.04030 157 2S -0.00999 0.02040 -0.04063 -0.02370 -0.06419 158 21 O 1S -0.00418 -0.00177 0.00495 -0.00446 0.00162 159 2S 0.00916 0.00716 -0.01548 0.01396 -0.01727 160 2PX 0.01404 0.01256 -0.02728 -0.07076 -0.03232 161 2PY 0.00987 -0.02271 0.05458 -0.02755 0.05834 162 2PZ 0.00086 0.00200 -0.00191 -0.04870 0.05122 163 3S 0.01643 -0.00338 -0.00397 0.01643 0.03056 164 3PX 0.00876 0.00941 -0.02046 -0.05943 -0.01729 165 3PY 0.00552 -0.01410 0.03728 -0.01912 0.03997 166 3PZ 0.00238 0.00236 -0.00389 -0.04772 0.04113 167 4XX -0.00009 0.00027 0.00014 0.00368 -0.00416 168 4YY -0.00082 0.00139 -0.00234 0.00091 -0.00258 169 4ZZ -0.00035 0.00102 -0.00120 -0.00256 -0.00250 170 4XY -0.00054 0.00070 -0.00154 0.00303 -0.00608 171 4XZ 0.00007 0.00006 -0.00020 0.00117 -0.00136 172 4YZ 0.00011 -0.00092 0.00213 -0.00170 0.00473 173 22 O 1S 0.00025 0.00537 -0.00687 0.02953 0.00841 174 2S -0.00048 -0.00988 0.01073 -0.06593 -0.03094 175 2PX -0.00497 -0.05683 0.12360 -0.16693 -0.10824 176 2PY -0.00300 -0.02548 0.05165 -0.09859 -0.03172 177 2PZ 0.00360 0.03477 -0.06520 0.17837 0.07011 178 3S -0.00023 0.01404 -0.02641 -0.06857 0.04043 179 3PX -0.00223 -0.02658 0.06225 -0.10154 -0.05728 180 3PY -0.00193 -0.01946 0.03878 -0.07143 -0.02506 181 3PZ 0.00308 0.01512 -0.02656 0.08268 0.04074 182 4XX -0.00020 -0.00369 0.00604 0.00641 -0.00823 183 4YY -0.00029 -0.00126 0.00120 -0.00465 -0.00050 184 4ZZ 0.00046 -0.00089 0.00060 -0.00146 -0.00487 185 4XY -0.00023 -0.00464 0.00906 -0.00889 0.00340 186 4XZ -0.00020 0.00489 -0.00780 0.00431 0.00310 187 4YZ -0.00002 0.00277 -0.00505 0.01130 -0.00410 188 23 H 1S 0.00170 -0.00481 0.01264 -0.02125 -0.00579 189 2S 0.00353 -0.00436 0.01309 -0.04173 0.00555 126 127 128 129 130 126 2PZ 0.37881 127 3S -0.02415 0.30242 128 3PX 0.08370 0.06512 0.10753 129 3PY -0.01636 0.00108 -0.03278 0.05313 130 3PZ 0.16315 0.01250 0.06591 -0.02381 0.09324 131 4XX 0.01131 -0.01110 -0.00269 -0.00135 0.00336 132 4YY -0.00557 -0.00002 -0.00019 0.00171 -0.00081 133 4ZZ -0.00482 -0.00313 0.00075 -0.00225 -0.00239 134 4XY 0.01133 -0.00070 0.00125 -0.00301 0.00445 135 4XZ -0.00702 -0.00261 0.00148 0.00128 0.00019 136 4YZ -0.00937 0.01358 0.00464 -0.00213 -0.00057 137 17 C 1S 0.00381 0.00669 -0.00601 0.00710 0.00104 138 2S -0.01020 -0.01116 0.01085 -0.01567 0.00197 139 2PX -0.02271 -0.04028 0.01475 -0.00226 -0.01111 140 2PY 0.03815 -0.01438 -0.02862 -0.02780 0.02414 141 2PZ 0.00269 0.03382 -0.02618 0.00358 -0.00501 142 3S -0.00798 0.00698 0.01790 -0.02482 0.01203 143 3PX -0.01130 -0.01714 0.00544 -0.00312 -0.00396 144 3PY 0.03294 -0.00616 -0.00959 -0.00233 0.00879 145 3PZ -0.00869 0.00195 -0.02104 0.01080 -0.01368 146 4XX 0.00610 0.00032 -0.00299 0.00046 0.00146 147 4YY -0.00718 -0.00421 0.00355 0.00211 -0.00332 148 4ZZ 0.00340 0.00360 -0.00142 -0.00190 0.00199 149 4XY -0.00422 -0.00110 -0.00345 -0.00191 0.00079 150 4XZ -0.00260 0.00244 0.00084 -0.00049 -0.00028 151 4YZ -0.00145 0.00005 -0.00061 0.00299 -0.00240 152 18 H 1S -0.19078 0.13823 0.01462 -0.04024 -0.06420 153 2S -0.15452 0.05308 -0.00287 -0.02942 -0.05324 154 19 H 1S 0.00813 0.02077 -0.00569 -0.00940 0.00564 155 2S 0.02478 0.03060 0.00485 -0.01303 0.01767 156 20 H 1S 0.00081 -0.06701 0.00166 -0.02500 0.00188 157 2S 0.00813 -0.06605 -0.00133 -0.02216 -0.00048 158 21 O 1S 0.00858 -0.01912 0.00040 -0.00866 0.00034 159 2S -0.01590 0.03954 0.00018 0.01382 0.00415 160 2PX -0.04709 -0.05190 -0.06279 0.00293 -0.01589 161 2PY 0.01346 0.11865 0.01224 0.07005 -0.02567 162 2PZ -0.05767 -0.02260 -0.04580 0.04205 -0.04491 163 3S -0.06695 0.06992 -0.00817 0.04760 -0.02587 164 3PX -0.04760 -0.04013 -0.05124 0.00649 -0.02005 165 3PY 0.01436 0.07832 0.00943 0.04593 -0.01465 166 3PZ -0.05145 -0.02365 -0.03962 0.03260 -0.03818 167 4XX 0.00503 0.00129 0.00203 -0.00205 0.00335 168 4YY 0.00125 -0.00668 0.00009 -0.00370 0.00190 169 4ZZ -0.00056 -0.00190 -0.00056 -0.00107 -0.00081 170 4XY 0.00086 0.00119 0.00307 -0.00152 0.00019 171 4XZ -0.00027 0.00024 0.00084 0.00009 -0.00043 172 4YZ 0.00039 0.00089 -0.00049 0.00056 0.00013 173 22 O 1S -0.02341 0.03366 -0.00189 0.00926 0.00881 174 2S 0.05397 -0.08566 0.00925 -0.02010 -0.02161 175 2PX 0.18559 0.03606 -0.02843 -0.01430 0.03342 176 2PY 0.06632 0.06383 0.00555 0.04340 0.00080 177 2PZ -0.08075 -0.07379 0.06531 0.02438 -0.03146 178 3S 0.04689 -0.14503 0.00222 -0.00577 -0.03621 179 3PX 0.09087 0.00385 -0.02098 -0.00216 0.00671 180 3PY 0.04916 0.04535 0.00214 0.02759 0.00144 181 3PZ -0.05661 -0.04402 0.02604 0.01819 -0.02934 182 4XX 0.00738 0.00707 0.00484 -0.00343 0.00474 183 4YY 0.00290 0.00255 0.00000 0.00238 0.00049 184 4ZZ -0.00969 0.00268 -0.00309 -0.00096 -0.00347 185 4XY 0.01055 0.00459 -0.00132 0.00224 0.00177 186 4XZ 0.00127 -0.00512 0.00089 0.00065 0.00174 187 4YZ -0.00184 -0.00392 0.00492 -0.00177 0.00035 188 23 H 1S 0.01274 0.00895 -0.01225 -0.00075 0.00418 189 2S 0.00475 -0.00501 -0.02404 0.00974 -0.00722 131 132 133 134 135 131 4XX 0.00284 132 4YY -0.00081 0.00124 133 4ZZ -0.00057 -0.00025 0.00166 134 4XY 0.00068 -0.00016 -0.00042 0.00146 135 4XZ -0.00036 0.00086 -0.00048 -0.00038 0.00147 136 4YZ -0.00059 0.00001 0.00006 -0.00045 0.00023 137 17 C 1S -0.00035 0.00097 -0.00113 0.00146 0.00001 138 2S 0.00108 -0.00241 0.00264 -0.00346 -0.00075 139 2PX 0.00363 -0.00310 0.00371 -0.00387 -0.00315 140 2PY 0.00023 0.00266 -0.00408 0.00847 0.00029 141 2PZ -0.00250 0.00292 -0.00353 0.00433 0.00326 142 3S -0.00051 -0.00182 0.00211 -0.00259 0.00119 143 3PX -0.00005 -0.00128 0.00287 -0.00192 -0.00119 144 3PY 0.00246 -0.00101 -0.00153 0.00349 -0.00166 145 3PZ -0.00320 0.00132 0.00096 0.00042 -0.00022 146 4XX -0.00073 -0.00007 0.00058 -0.00016 -0.00060 147 4YY -0.00023 0.00019 0.00040 -0.00003 0.00024 148 4ZZ 0.00112 -0.00013 -0.00110 0.00034 0.00016 149 4XY 0.00018 0.00054 -0.00069 0.00038 0.00063 150 4XZ -0.00044 0.00030 -0.00005 0.00031 0.00052 151 4YZ 0.00103 -0.00052 -0.00028 -0.00013 -0.00022 152 18 H 1S -0.01030 -0.00133 0.00728 -0.00491 -0.00219 153 2S -0.00710 -0.00114 0.00781 -0.00503 -0.00106 154 19 H 1S 0.00242 0.00013 -0.00360 0.00183 0.00183 155 2S 0.00650 0.00011 -0.00765 0.00380 0.00289 156 20 H 1S 0.00286 0.00066 0.00200 0.00225 -0.00135 157 2S 0.00382 -0.00248 0.00396 0.00105 -0.00287 158 21 O 1S 0.00017 -0.00113 -0.00041 0.00019 -0.00019 159 2S -0.00013 0.00172 0.00103 -0.00005 0.00040 160 2PX -0.00181 0.00322 0.00311 -0.00571 -0.00061 161 2PY 0.00128 -0.00525 -0.00022 0.00352 -0.00129 162 2PZ -0.00149 -0.00191 0.00376 0.00395 -0.00219 163 3S -0.00333 0.00284 0.00163 -0.00090 0.00219 164 3PX -0.00099 0.00166 0.00235 -0.00407 -0.00033 165 3PY 0.00137 -0.00393 -0.00031 0.00219 -0.00114 166 3PZ -0.00131 -0.00071 0.00283 0.00122 -0.00133 167 4XX -0.00005 0.00009 -0.00001 0.00046 -0.00004 168 4YY 0.00012 0.00005 0.00004 -0.00039 -0.00013 169 4ZZ 0.00028 -0.00010 -0.00004 0.00010 0.00003 170 4XY 0.00034 -0.00045 0.00018 0.00033 -0.00009 171 4XZ 0.00007 -0.00027 0.00014 0.00002 -0.00007 172 4YZ -0.00012 0.00028 -0.00037 -0.00037 0.00016 173 22 O 1S -0.00408 0.00187 -0.00015 -0.00471 0.00482 174 2S 0.01018 -0.00417 0.00085 0.01094 -0.01112 175 2PX -0.00966 -0.00838 0.01393 0.00470 -0.02047 176 2PY 0.01246 -0.01669 0.00483 -0.01114 -0.01396 177 2PZ -0.02966 0.00733 0.02319 -0.01508 0.00360 178 3S 0.00914 -0.00037 -0.00054 0.01372 -0.00833 179 3PX -0.00838 -0.00484 0.01121 0.00028 -0.01239 180 3PY 0.00826 -0.01108 0.00302 -0.00645 -0.00952 181 3PZ -0.02041 0.00453 0.01586 -0.00910 0.00057 182 4XX -0.00053 -0.00009 0.00032 0.00036 -0.00026 183 4YY 0.00073 -0.00086 0.00021 -0.00086 -0.00067 184 4ZZ -0.00006 0.00012 -0.00011 0.00000 0.00029 185 4XY -0.00044 -0.00033 0.00031 0.00003 -0.00095 186 4XZ -0.00015 0.00020 0.00014 -0.00023 0.00045 187 4YZ -0.00104 0.00016 0.00112 -0.00036 0.00013 188 23 H 1S -0.00346 0.00043 0.00137 -0.00038 -0.00037 189 2S -0.00562 0.00070 0.00375 -0.00106 -0.00177 136 137 138 139 140 136 4YZ 0.00192 137 17 C 1S -0.00168 2.04980 138 2S 0.00394 -0.06512 0.34292 139 2PX 0.00431 0.01455 -0.02589 0.42798 140 2PY -0.00716 0.00000 0.00000 0.00000 0.29266 141 2PZ -0.00376 -0.01513 0.02463 0.04322 0.00001 142 3S 0.00487 -0.14989 0.26013 -0.04460 0.00000 143 3PX 0.00177 0.00858 -0.01869 0.15537 0.00000 144 3PY -0.00356 0.00000 0.00000 0.00000 0.07097 145 3PZ -0.00289 -0.01235 0.02302 0.00828 0.00001 146 4XX -0.00033 -0.01781 0.00026 -0.02405 0.00000 147 4YY -0.00008 -0.01312 -0.01025 0.01563 0.00000 148 4ZZ 0.00022 -0.01764 -0.00043 0.01019 0.00000 149 4XY 0.00005 0.00000 0.00000 0.00000 0.02089 150 4XZ -0.00015 -0.00060 0.00098 -0.01143 0.00000 151 4YZ 0.00040 0.00000 0.00000 0.00000 -0.02049 152 18 H 1S 0.01375 -0.00735 0.02026 0.01912 -0.03006 153 2S 0.00999 -0.00777 0.02246 0.02698 -0.03201 154 19 H 1S 0.00070 -0.05992 0.12295 0.07201 0.00002 155 2S 0.00148 -0.01152 0.03387 0.08266 0.00002 156 20 H 1S -0.00732 -0.00735 0.02026 0.01912 0.03006 157 2S -0.00649 -0.00777 0.02246 0.02698 0.03200 158 21 O 1S -0.00025 0.00354 -0.00182 -0.01530 -0.02797 159 2S 0.00048 -0.00655 0.00255 0.03727 0.06677 160 2PX 0.00497 0.02525 -0.05128 -0.05319 -0.12294 161 2PY -0.00300 0.05975 -0.13127 -0.13986 -0.21995 162 2PZ -0.00360 -0.02421 0.04937 0.05329 0.13949 163 3S 0.00023 0.02100 -0.05476 0.02477 0.03596 164 3PX 0.00223 0.00730 -0.01641 -0.03750 -0.04935 165 3PY -0.00193 0.03520 -0.07587 -0.08018 -0.13391 166 3PZ -0.00308 -0.00646 0.01411 0.01332 0.06656 167 4XX 0.00020 0.00031 -0.00092 -0.00985 -0.00248 168 4YY 0.00029 -0.00712 0.01321 0.01104 0.01050 169 4ZZ -0.00046 0.00033 -0.00064 0.00019 -0.00109 170 4XY -0.00023 -0.00305 0.00578 -0.00349 0.00263 171 4XZ 0.00020 0.00130 -0.00169 0.00297 -0.00092 172 4YZ -0.00002 0.00368 -0.00687 -0.00514 -0.00522 173 22 O 1S 0.00418 0.00354 -0.00182 -0.01530 0.02797 174 2S -0.00916 -0.00655 0.00255 0.03726 -0.06678 175 2PX -0.01403 0.02524 -0.05128 -0.05318 0.12295 176 2PY 0.00988 -0.05976 0.13129 0.13987 -0.22000 177 2PZ -0.00086 -0.02420 0.04935 0.05326 -0.13947 178 3S -0.01642 0.02101 -0.05476 0.02477 -0.03596 179 3PX -0.00876 0.00730 -0.01641 -0.03750 0.04935 180 3PY 0.00552 -0.03520 0.07588 0.08018 -0.13394 181 3PZ -0.00238 -0.00645 0.01409 0.01331 -0.06655 182 4XX 0.00009 0.00031 -0.00092 -0.00985 0.00249 183 4YY 0.00082 -0.00712 0.01322 0.01104 -0.01051 184 4ZZ 0.00035 0.00033 -0.00064 0.00019 0.00109 185 4XY -0.00054 0.00305 -0.00578 0.00349 0.00263 186 4XZ -0.00007 0.00130 -0.00169 0.00297 0.00092 187 4YZ 0.00011 -0.00368 0.00687 0.00514 -0.00521 188 23 H 1S -0.00170 -0.05970 0.12411 -0.27094 0.00000 189 2S -0.00353 -0.01230 0.03558 -0.21702 0.00000 141 142 143 144 145 141 2PZ 0.42493 142 3S 0.05587 0.23350 143 3PX 0.01403 -0.01607 0.06205 144 3PY 0.00001 0.00000 0.00000 0.02607 145 3PZ 0.14522 0.02150 0.00376 0.00000 0.06494 146 4XX -0.00914 0.00239 -0.00680 0.00000 0.00047 147 4YY -0.01615 -0.01289 0.00513 0.00000 -0.00463 148 4ZZ 0.02328 0.00320 0.00204 0.00000 0.00358 149 4XY 0.00000 0.00000 0.00000 0.00389 0.00000 150 4XZ 0.01231 0.00368 -0.00378 0.00000 0.00399 151 4YZ 0.00001 0.00000 0.00000 -0.00288 0.00000 152 18 H 1S -0.01934 0.02999 0.01340 -0.02407 -0.00662 153 2S -0.03245 0.02716 0.01776 -0.02345 -0.00696 154 19 H 1S 0.26778 0.11638 0.01748 0.00001 0.08286 155 2S 0.21793 0.04305 0.01688 0.00000 0.04494 156 20 H 1S -0.01935 0.02999 0.01340 0.02407 -0.00663 157 2S -0.03246 0.02716 0.01776 0.02344 -0.00697 158 21 O 1S 0.01501 0.02924 0.00403 -0.00234 -0.00333 159 2S -0.03596 -0.07391 -0.00862 0.00203 0.00686 160 2PX 0.05824 -0.03116 0.00237 -0.04752 0.06072 161 2PY 0.14515 -0.09643 -0.05247 -0.01938 0.05201 162 2PZ -0.05260 0.02269 0.04081 0.06253 0.03541 163 3S -0.02662 -0.13767 -0.01708 -0.00629 0.01927 164 3PX 0.01733 -0.00867 0.00189 -0.02070 0.03707 165 3PY 0.08588 -0.05611 -0.03033 -0.00873 0.03009 166 3PZ -0.03963 -0.00201 0.02004 0.03357 0.02609 167 4XX 0.00035 0.00126 -0.00281 -0.00039 0.00025 168 4YY -0.01121 0.00987 0.00396 0.00111 -0.00408 169 4ZZ 0.00931 0.00118 0.00003 0.00049 0.00221 170 4XY -0.00410 0.00446 -0.00213 0.00188 -0.00299 171 4XZ -0.00265 -0.00062 0.00170 0.00024 -0.00123 172 4YZ -0.00220 -0.00523 -0.00267 -0.00254 -0.00263 173 22 O 1S 0.01500 0.02924 0.00403 0.00234 -0.00333 174 2S -0.03595 -0.07391 -0.00862 -0.00203 0.00686 175 2PX 0.05821 -0.03116 0.00237 0.04753 0.06071 176 2PY -0.14512 0.09643 0.05248 -0.01940 -0.05201 177 2PZ -0.05255 0.02268 0.04080 -0.06252 0.03543 178 3S -0.02661 -0.13767 -0.01708 0.00629 0.01927 179 3PX 0.01732 -0.00867 0.00189 0.02071 0.03707 180 3PY -0.08586 0.05611 0.03033 -0.00874 -0.03008 181 3PZ -0.03961 -0.00201 0.02004 -0.03357 0.02611 182 4XX 0.00035 0.00126 -0.00281 0.00039 0.00025 183 4YY -0.01120 0.00987 0.00396 -0.00112 -0.00408 184 4ZZ 0.00931 0.00118 0.00003 -0.00049 0.00221 185 4XY 0.00410 -0.00446 0.00213 0.00188 0.00299 186 4XZ -0.00265 -0.00061 0.00170 -0.00024 -0.00123 187 4YZ 0.00220 0.00522 0.00267 -0.00254 0.00263 188 23 H 1S -0.06535 0.10661 -0.09598 0.00000 -0.00321 189 2S -0.07301 0.03008 -0.06958 0.00000 0.00206 146 147 148 149 150 146 4XX 0.00335 147 4YY -0.00124 0.00343 148 4ZZ -0.00166 -0.00138 0.00350 149 4XY 0.00000 0.00000 0.00000 0.00248 150 4XZ 0.00011 -0.00051 0.00014 0.00000 0.00106 151 4YZ 0.00000 0.00000 0.00000 -0.00102 0.00000 152 18 H 1S -0.00057 0.00081 -0.00195 -0.00002 0.00069 153 2S 0.00091 0.00129 -0.00371 0.00015 -0.00044 154 19 H 1S -0.01123 -0.01262 0.02042 0.00000 0.00573 155 2S -0.01622 -0.00902 0.02416 0.00000 0.00381 156 20 H 1S -0.00057 0.00081 -0.00195 0.00002 0.00069 157 2S 0.00091 0.00129 -0.00371 -0.00015 -0.00044 158 21 O 1S 0.00248 -0.00615 0.00217 -0.00392 0.00149 159 2S -0.00539 0.01471 -0.00417 0.00925 -0.00368 160 2PX 0.02408 -0.01378 -0.00780 0.00688 -0.00132 161 2PY -0.00103 0.00405 -0.00108 -0.01986 0.01286 162 2PZ 0.00835 0.01596 -0.02692 0.01749 0.00135 163 3S -0.00774 0.02322 -0.00867 0.00751 -0.00155 164 3PX 0.01644 -0.00750 -0.00797 0.00700 -0.00096 165 3PY -0.00130 0.00300 -0.00068 -0.01254 0.00776 166 3PZ 0.00820 0.00988 -0.01913 0.01068 0.00089 167 4XX 0.00094 -0.00058 -0.00039 0.00007 0.00035 168 4YY -0.00003 -0.00031 0.00013 0.00082 -0.00098 169 4ZZ -0.00048 -0.00042 0.00081 -0.00036 0.00037 170 4XY -0.00079 0.00054 0.00004 -0.00052 0.00029 171 4XZ -0.00011 0.00031 -0.00027 -0.00012 -0.00004 172 4YZ -0.00001 -0.00060 0.00083 -0.00065 -0.00020 173 22 O 1S 0.00248 -0.00616 0.00217 0.00392 0.00149 174 2S -0.00539 0.01471 -0.00418 -0.00925 -0.00368 175 2PX 0.02408 -0.01378 -0.00780 -0.00688 -0.00132 176 2PY 0.00103 -0.00404 0.00107 -0.01986 -0.01285 177 2PZ 0.00835 0.01596 -0.02692 -0.01748 0.00135 178 3S -0.00774 0.02322 -0.00867 -0.00751 -0.00155 179 3PX 0.01644 -0.00750 -0.00797 -0.00700 -0.00096 180 3PY 0.00130 -0.00300 0.00067 -0.01254 -0.00776 181 3PZ 0.00819 0.00988 -0.01913 -0.01068 0.00089 182 4XX 0.00094 -0.00058 -0.00039 -0.00007 0.00035 183 4YY -0.00003 -0.00031 0.00013 -0.00082 -0.00098 184 4ZZ -0.00048 -0.00042 0.00081 0.00036 0.00037 185 4XY 0.00079 -0.00054 -0.00004 -0.00052 -0.00029 186 4XZ -0.00011 0.00031 -0.00027 0.00012 -0.00004 187 4YZ 0.00001 0.00060 -0.00083 -0.00065 0.00020 188 23 H 1S 0.02033 -0.01191 -0.01176 0.00000 0.00525 189 2S 0.02111 -0.00689 -0.01530 0.00000 0.00339 151 152 153 154 155 151 4YZ 0.00274 152 18 H 1S -0.00063 0.21549 153 2S -0.00038 0.15286 0.12398 154 19 H 1S 0.00000 -0.00729 -0.01729 0.22400 155 2S 0.00000 -0.01840 -0.03272 0.18435 0.19868 156 20 H 1S 0.00063 -0.01120 -0.00665 -0.00729 -0.01840 157 2S 0.00038 -0.00665 0.00087 -0.01728 -0.03271 158 21 O 1S 0.00458 -0.00352 -0.00324 0.00889 0.00532 159 2S -0.01105 0.00990 0.00967 -0.02015 -0.01017 160 2PX 0.01703 0.02877 0.05949 -0.02511 -0.08181 161 2PY 0.02150 -0.01996 -0.04326 0.01452 0.02792 162 2PZ 0.00889 -0.00586 0.00659 -0.07387 -0.15908 163 3S -0.00926 0.01898 0.01364 -0.04561 -0.02895 164 3PX 0.01035 0.02012 0.04089 -0.02836 -0.07361 165 3PY 0.01359 -0.01569 -0.03098 0.00975 0.01833 166 3PZ 0.00787 -0.00329 0.00723 -0.06365 -0.12019 167 4XX 0.00048 -0.00004 0.00016 -0.00188 -0.00272 168 4YY -0.00102 0.00060 0.00203 0.00010 -0.00145 169 4ZZ 0.00007 -0.00074 -0.00140 0.00617 0.00636 170 4XY -0.00044 0.00077 -0.00066 0.00032 0.00176 171 4XZ 0.00032 0.00092 0.00084 -0.00216 -0.00178 172 4YZ -0.00038 -0.00109 -0.00143 -0.00169 0.00307 173 22 O 1S -0.00457 0.01458 0.01571 0.00889 0.00532 174 2S 0.01105 -0.02981 -0.03187 -0.02015 -0.01017 175 2PX -0.01703 -0.01399 -0.01595 -0.02511 -0.08181 176 2PY 0.02150 0.01735 0.02195 -0.01453 -0.02794 177 2PZ -0.00890 0.04334 0.07313 -0.07387 -0.15908 178 3S 0.00925 -0.07739 -0.06864 -0.04561 -0.02894 179 3PX -0.01035 -0.00236 0.00177 -0.02836 -0.07362 180 3PY 0.01359 0.00923 0.01053 -0.00976 -0.01835 181 3PZ -0.00788 0.03208 0.04921 -0.06365 -0.12020 182 4XX -0.00048 0.00288 0.00109 -0.00188 -0.00272 183 4YY 0.00102 0.00091 0.00186 0.00010 -0.00146 184 4ZZ -0.00007 0.00570 0.00403 0.00617 0.00636 185 4XY -0.00044 -0.00313 -0.00327 -0.00032 -0.00176 186 4XZ -0.00032 -0.00366 -0.00123 -0.00216 -0.00178 187 4YZ -0.00038 0.00319 0.00428 0.00169 -0.00307 188 23 H 1S 0.00000 -0.00082 0.00158 -0.04299 -0.08901 189 2S 0.00000 -0.00206 0.00586 -0.08220 -0.12032 156 157 158 159 160 156 20 H 1S 0.21549 157 2S 0.15286 0.12398 158 21 O 1S 0.01458 0.01571 2.07557 159 2S -0.02981 -0.03188 -0.17799 0.50359 160 2PX -0.01400 -0.01596 0.01250 -0.02848 0.64787 161 2PY -0.01735 -0.02195 -0.03973 0.07465 -0.02590 162 2PZ 0.04334 0.07312 -0.00479 0.00377 0.13784 163 3S -0.07739 -0.06864 -0.24523 0.59251 -0.04937 164 3PX -0.00236 0.00177 0.00937 -0.02091 0.40595 165 3PY -0.00922 -0.01053 -0.02573 0.04921 -0.03540 166 3PZ 0.03208 0.04920 -0.00454 0.00465 0.14600 167 4XX 0.00288 0.00109 -0.01520 -0.00285 0.01348 168 4YY 0.00091 0.00185 -0.01267 -0.00833 -0.00249 169 4ZZ 0.00570 0.00403 -0.01397 -0.00548 -0.00533 170 4XY 0.00313 0.00327 -0.00150 0.00344 -0.02796 171 4XZ -0.00366 -0.00123 0.00372 -0.00792 -0.00237 172 4YZ -0.00319 -0.00428 0.00139 -0.00292 -0.00402 173 22 O 1S -0.00352 -0.00324 0.00092 -0.00175 0.00452 174 2S 0.00990 0.00967 -0.00175 0.00434 -0.00772 175 2PX 0.02877 0.05949 0.00452 -0.00772 0.00554 176 2PY 0.01996 0.04327 0.01104 -0.02887 -0.00092 177 2PZ -0.00587 0.00657 -0.00933 0.01773 0.01624 178 3S 0.01897 0.01363 -0.01295 0.02675 -0.03681 179 3PX 0.02012 0.04089 0.00662 -0.01438 0.00626 180 3PY 0.01569 0.03098 0.00453 -0.01240 -0.00193 181 3PZ -0.00330 0.00721 -0.01027 0.02058 0.00998 182 4XX -0.00004 0.00016 0.00031 -0.00032 0.00140 183 4YY 0.00060 0.00204 0.00035 -0.00120 -0.00051 184 4ZZ -0.00074 -0.00140 -0.00024 0.00068 0.00158 185 4XY -0.00077 0.00066 0.00079 -0.00193 0.00037 186 4XZ 0.00092 0.00084 -0.00022 0.00068 -0.00132 187 4YZ 0.00109 0.00143 -0.00075 0.00177 0.00019 188 23 H 1S -0.00082 0.00158 0.01026 -0.02489 0.06500 189 2S -0.00206 0.00586 0.00569 -0.01480 0.11693 161 162 163 164 165 161 2PY 0.66559 162 2PZ 0.04096 0.71655 163 3S 0.21999 0.05282 0.75619 164 3PX -0.03491 0.15871 -0.03225 0.26575 165 3PY 0.42234 0.03763 0.14005 -0.03228 0.26980 166 3PZ 0.04613 0.46286 0.04141 0.13780 0.03454 167 4XX 0.00530 0.00322 -0.00420 0.00784 0.00286 168 4YY -0.04105 -0.00244 -0.01835 -0.00029 -0.02560 169 4ZZ 0.00589 -0.00733 -0.00646 -0.00401 0.00371 170 4XY 0.00807 -0.00450 0.00490 -0.01726 0.00593 171 4XZ 0.00090 0.00742 -0.00741 -0.00077 0.00087 172 4YZ -0.00308 -0.02923 -0.00413 -0.00508 -0.00252 173 22 O 1S -0.01104 -0.00932 -0.01295 0.00662 -0.00453 174 2S 0.02887 0.01773 0.02676 -0.01438 0.01240 175 2PX 0.00093 0.01624 -0.03681 0.00626 0.00194 176 2PY 0.13550 0.00571 -0.05939 -0.00134 0.10448 177 2PZ -0.00573 0.00701 0.07068 0.00568 -0.01084 178 3S 0.05940 0.07066 0.08394 -0.02857 0.02904 179 3PX 0.00134 0.00568 -0.02856 0.00661 0.00116 180 3PY 0.10448 0.01082 -0.02903 -0.00116 0.07828 181 3PZ -0.00174 0.01670 0.05949 0.00631 -0.00618 182 4XX 0.00226 -0.00269 -0.00148 0.00031 0.00118 183 4YY -0.00223 0.00072 -0.00513 0.00009 -0.00014 184 4ZZ 0.00197 -0.00342 0.00135 0.00074 0.00093 185 4XY 0.00332 0.00069 -0.00244 -0.00007 0.00244 186 4XZ -0.00299 0.00072 0.00058 -0.00070 -0.00179 187 4YZ -0.00194 0.00060 0.00257 -0.00036 -0.00155 188 23 H 1S 0.01387 0.02894 -0.04014 0.05426 0.00601 189 2S 0.03139 0.07573 -0.01081 0.08764 0.01563 166 167 168 169 170 166 3PZ 0.30854 167 4XX 0.00301 0.00104 168 4YY -0.00326 -0.00033 0.00294 169 4ZZ -0.00473 0.00002 -0.00023 0.00079 170 4XY -0.00506 -0.00037 -0.00030 0.00034 0.00161 171 4XZ 0.00424 -0.00009 0.00005 -0.00011 0.00008 172 4YZ -0.01812 -0.00023 0.00015 0.00019 -0.00006 173 22 O 1S -0.01027 0.00031 0.00035 -0.00024 -0.00079 174 2S 0.02058 -0.00032 -0.00120 0.00068 0.00193 175 2PX 0.00998 0.00140 -0.00051 0.00158 -0.00037 176 2PY 0.00172 -0.00226 0.00223 -0.00197 0.00332 177 2PZ 0.01670 -0.00269 0.00072 -0.00342 -0.00069 178 3S 0.05948 -0.00148 -0.00513 0.00135 0.00244 179 3PX 0.00631 0.00031 0.00009 0.00074 0.00007 180 3PY 0.00616 -0.00118 0.00014 -0.00093 0.00244 181 3PZ 0.02059 -0.00184 -0.00021 -0.00230 -0.00041 182 4XX -0.00184 0.00050 -0.00026 -0.00004 0.00010 183 4YY -0.00021 -0.00026 0.00085 -0.00029 0.00011 184 4ZZ -0.00229 -0.00004 -0.00029 0.00025 -0.00002 185 4XY 0.00040 -0.00010 -0.00011 0.00002 -0.00029 186 4XZ 0.00023 -0.00005 0.00015 -0.00008 -0.00001 187 4YZ 0.00015 0.00000 0.00014 -0.00004 0.00012 188 23 H 1S 0.03096 0.00638 -0.00047 -0.00215 0.00191 189 2S 0.06853 0.00588 -0.00281 -0.00286 -0.00179 171 172 173 174 175 171 4XZ 0.00045 172 4YZ -0.00028 0.00151 173 22 O 1S -0.00022 0.00075 2.07557 174 2S 0.00068 -0.00177 -0.17799 0.50359 175 2PX -0.00132 -0.00019 0.01250 -0.02848 0.64787 176 2PY 0.00299 -0.00195 0.03973 -0.07465 0.02592 177 2PZ 0.00072 -0.00060 -0.00480 0.00378 0.13784 178 3S 0.00058 -0.00257 -0.24523 0.59251 -0.04937 179 3PX -0.00070 0.00036 0.00937 -0.02091 0.40595 180 3PY 0.00179 -0.00155 0.02573 -0.04921 0.03542 181 3PZ 0.00023 -0.00015 -0.00454 0.00466 0.14600 182 4XX -0.00005 0.00000 -0.01520 -0.00285 0.01348 183 4YY 0.00015 -0.00014 -0.01267 -0.00833 -0.00249 184 4ZZ -0.00008 0.00004 -0.01397 -0.00548 -0.00533 185 4XY 0.00001 0.00012 0.00150 -0.00344 0.02796 186 4XZ 0.00004 -0.00002 0.00372 -0.00792 -0.00238 187 4YZ 0.00002 -0.00034 -0.00139 0.00292 0.00401 188 23 H 1S -0.00194 -0.00018 0.01026 -0.02489 0.06500 189 2S -0.00098 -0.00080 0.00569 -0.01480 0.11693 176 177 178 179 180 176 2PY 0.66557 177 2PZ -0.04096 0.71657 178 3S -0.21999 0.05284 0.75619 179 3PX 0.03494 0.15871 -0.03226 0.26574 180 3PY 0.42232 -0.03763 -0.14005 0.03231 0.26979 181 3PZ -0.04614 0.46289 0.04142 0.13779 -0.03454 182 4XX -0.00530 0.00322 -0.00420 0.00784 -0.00286 183 4YY 0.04105 -0.00244 -0.01835 -0.00028 0.02560 184 4ZZ -0.00589 -0.00733 -0.00646 -0.00401 -0.00371 185 4XY 0.00807 0.00450 -0.00490 0.01726 0.00593 186 4XZ -0.00090 0.00742 -0.00741 -0.00077 -0.00087 187 4YZ -0.00309 0.02923 0.00413 0.00508 -0.00253 188 23 H 1S -0.01387 0.02894 -0.04014 0.05426 -0.00601 189 2S -0.03139 0.07574 -0.01081 0.08764 -0.01562 181 182 183 184 185 181 3PZ 0.30856 182 4XX 0.00301 0.00104 183 4YY -0.00326 -0.00033 0.00294 184 4ZZ -0.00473 0.00002 -0.00023 0.00079 185 4XY 0.00506 0.00037 0.00030 -0.00034 0.00161 186 4XZ 0.00424 -0.00009 0.00005 -0.00011 -0.00008 187 4YZ 0.01812 0.00023 -0.00015 -0.00019 -0.00006 188 23 H 1S 0.03096 0.00638 -0.00047 -0.00215 -0.00191 189 2S 0.06854 0.00588 -0.00281 -0.00286 0.00179 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00028 0.00151 188 23 H 1S -0.00194 0.00018 0.22350 189 2S -0.00098 0.00080 0.17400 0.16576 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05271 2 2S -0.01361 0.32496 3 2PX 0.00000 0.00000 0.36896 4 2PY 0.00000 0.00000 0.00000 0.41335 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 6 3S -0.02961 0.20116 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10336 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09567 10 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00219 0.00000 0.00000 0.00000 12 4ZZ -0.00127 -0.00380 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 -0.00047 0.00000 -0.00258 0.00000 17 2S -0.00047 0.00970 0.00000 0.04008 0.00000 18 2PX 0.00000 0.00000 0.01116 0.00000 0.00000 19 2PY -0.00258 0.04008 0.00000 0.09681 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00839 21 3S -0.00027 0.01148 0.00000 0.03098 0.00000 22 3PX 0.00000 0.00000 0.01911 0.00000 0.00000 23 3PY -0.00172 0.02369 0.00000 0.01764 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01655 25 4XX 0.00000 -0.00042 0.00000 -0.00106 0.00000 26 4YY -0.00026 0.00361 0.00000 0.00223 0.00000 27 4ZZ 0.00000 -0.00047 0.00000 -0.00112 0.00000 28 4XY 0.00000 0.00000 0.00201 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 0.00210 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00001 -0.00030 -0.00005 33 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 34 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 35 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 36 3S 0.00004 -0.00122 -0.00102 -0.00147 -0.00108 37 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 38 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 39 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 41 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00004 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 -0.00001 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 49 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 50 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 51 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 52 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 53 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 54 3PZ 0.00002 -0.00032 0.00017 -0.00075 -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 -0.00004 -0.00005 0.00000 -0.00015 63 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 66 3S 0.00004 -0.00076 0.00005 0.00002 -0.00378 67 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 68 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 69 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00058 -0.00143 -0.00062 -0.00090 77 2S -0.00054 0.01134 0.02093 0.00936 0.01263 78 2PX -0.00132 0.02021 -0.00057 0.01792 0.03914 79 2PY -0.00067 0.00937 0.01826 -0.00036 0.00746 80 2PZ -0.00092 0.01358 0.03416 0.00933 0.00059 81 3S -0.00055 0.01143 0.02145 0.00591 0.01306 82 3PX -0.00102 0.01276 0.00242 0.00817 0.02060 83 3PY -0.00059 0.00676 0.00702 -0.00073 0.00274 84 3PZ -0.00032 0.00387 0.01527 0.00376 0.00258 85 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 86 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 87 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 88 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 89 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 90 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 91 7 H 1S -0.00198 0.03084 0.02436 0.02405 0.04948 92 2S -0.00120 0.01190 0.01601 0.01555 0.03425 93 8 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 94 2S 0.00019 -0.00265 -0.00091 -0.00840 -0.00152 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00003 0.00051 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 101 12 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 102 2S 0.00019 -0.00267 -0.00255 -0.00651 -0.00039 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PX 0.00000 -0.00002 -0.00008 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 -0.00022 -0.00141 0.00000 -0.00006 113 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 114 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00003 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 -0.00005 -0.00055 -0.00007 -0.00003 128 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 129 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 130 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00011 0.00000 0.00003 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.25010 7 3PX 0.00000 0.11999 8 3PY 0.00000 0.00000 0.06237 9 3PZ 0.00000 0.00000 0.00000 0.09329 10 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 11 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00027 0.00000 -0.00172 0.00000 0.00000 17 2S 0.01148 0.00000 0.02369 0.00000 -0.00042 18 2PX 0.00000 0.01911 0.00000 0.00000 0.00000 19 2PY 0.03098 0.00000 0.01764 0.00000 -0.00106 20 2PZ 0.00000 0.00000 0.00000 0.01655 0.00000 21 3S -0.00963 0.00000 0.00844 0.00000 -0.00148 22 3PX 0.00000 0.02603 0.00000 0.00000 0.00000 23 3PY 0.00844 0.00000 0.00146 0.00000 -0.00163 24 3PZ 0.00000 0.00000 0.00000 0.02467 0.00000 25 4XX -0.00148 0.00000 -0.00163 0.00000 0.00001 26 4YY 0.00401 0.00000 0.00113 0.00000 -0.00004 27 4ZZ -0.00135 0.00000 -0.00110 0.00000 0.00001 28 4XY 0.00000 0.00097 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 0.00084 0.00000 31 3 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 32 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 33 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 34 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 35 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 36 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 37 3PX 0.00466 -0.00292 0.00394 -0.00051 0.00010 38 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 39 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 40 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 41 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 42 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 43 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 44 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 45 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 47 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 48 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 49 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 50 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 51 3S -0.00468 -0.00148 -0.00260 -0.00056 -0.00002 52 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 53 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 54 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 55 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 56 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 57 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 58 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 59 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 60 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 61 5 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 62 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 63 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 64 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 65 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 66 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 67 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 68 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 69 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 70 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 71 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 72 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S 0.00070 -0.00061 -0.00036 0.00035 -0.00003 77 2S 0.00574 0.01223 0.00249 0.00196 0.00050 78 2PX 0.00750 0.00367 0.01210 0.01594 -0.00076 79 2PY 0.01238 0.00805 0.00131 0.00065 0.00066 80 2PZ 0.00722 0.01436 0.00369 0.00348 0.00099 81 3S -0.01474 0.01146 0.00031 0.00069 0.00113 82 3PX -0.00312 0.01823 0.01057 0.01516 -0.00122 83 3PY 0.00540 0.00360 0.00090 -0.00047 0.00038 84 3PZ 0.00232 0.01265 -0.00004 0.01139 0.00142 85 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 86 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 87 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 88 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 89 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 90 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 91 7 H 1S 0.04347 0.00828 0.01000 0.02192 -0.00039 92 2S 0.03825 0.00516 0.00740 0.02135 0.00026 93 8 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 94 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 95 9 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 96 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 98 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 99 11 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 100 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 101 12 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 102 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00025 103 13 H 1S -0.00011 0.00013 -0.00002 -0.00096 0.00000 104 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 105 14 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 106 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 107 15 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 108 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 109 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 110 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 111 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 112 3S -0.00022 -0.00786 0.00001 -0.00039 0.00005 113 3PX 0.00035 -0.00257 0.00001 -0.00020 0.00034 114 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 115 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 116 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 117 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 118 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 123 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 124 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 125 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 126 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 127 3S -0.00076 -0.00413 -0.00081 -0.00023 0.00000 128 3PX -0.00191 -0.00956 -0.00165 -0.00061 0.00000 129 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 130 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 131 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 153 2S 0.00017 0.00120 0.00023 0.00028 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S -0.00008 -0.00081 0.00003 -0.00026 0.00000 157 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00024 0.00001 -0.00003 0.00000 164 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 165 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 166 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 167 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00002 0.00006 0.00001 0.00000 0.00000 179 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 180 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 181 3PZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00006 0.00089 13 4XY 0.00000 0.00000 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00361 -0.00047 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00201 0.00000 0.00000 19 2PY 0.00223 -0.00112 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00210 21 3S 0.00401 -0.00135 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 23 3PY 0.00113 -0.00110 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 25 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00008 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00012 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 -0.00022 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 34 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 36 3S 0.00009 0.00005 0.00014 0.00000 0.00009 37 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 38 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 39 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00003 0.00000 -0.00001 -0.00004 52 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 53 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 54 3PZ -0.00002 0.00003 -0.00003 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 66 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 67 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 68 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 69 3PZ -0.00015 0.00050 -0.00001 0.00018 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 0.00001 0.00000 -0.00008 -0.00009 -0.00007 77 2S -0.00046 0.00001 0.00083 0.00096 0.00068 78 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 79 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 80 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 81 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 82 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 83 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 84 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 85 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 86 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 87 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 88 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 89 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 7 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 92 2S -0.00135 0.00254 0.00027 0.00030 0.00052 93 8 H 1S 0.00002 0.00000 0.00003 0.00000 0.00005 94 2S -0.00017 0.00014 0.00012 0.00000 0.00026 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 102 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 129 3PY 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05271 17 2S -0.01361 0.32496 18 2PX 0.00000 0.00000 0.36896 19 2PY 0.00000 0.00000 0.00000 0.41335 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39023 21 3S -0.02961 0.20117 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10336 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07887 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09568 25 4XX -0.00113 -0.00672 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 27 4ZZ -0.00127 -0.00380 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 -0.00058 -0.00143 -0.00062 -0.00090 32 2S -0.00054 0.01134 0.02093 0.00935 0.01263 33 2PX -0.00132 0.02021 -0.00057 0.01791 0.03915 34 2PY -0.00067 0.00936 0.01825 -0.00036 0.00745 35 2PZ -0.00092 0.01358 0.03417 0.00933 0.00059 36 3S -0.00055 0.01143 0.02146 0.00590 0.01306 37 3PX -0.00102 0.01277 0.00242 0.00816 0.02061 38 3PY -0.00059 0.00675 0.00702 -0.00073 0.00274 39 3PZ -0.00032 0.00387 0.01528 0.00376 0.00258 40 4XX -0.00004 0.00057 -0.00099 0.00080 0.00133 41 4YY 0.00002 -0.00045 -0.00024 -0.00025 -0.00019 42 4ZZ 0.00000 -0.00019 0.00034 0.00013 -0.00071 43 4XY -0.00008 0.00083 0.00030 -0.00003 0.00116 44 4XZ -0.00011 0.00116 0.00034 0.00095 0.00003 45 4YZ -0.00006 0.00065 0.00116 -0.00001 0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00015 48 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00022 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00017 -0.00033 0.00000 -0.00022 51 3S 0.00004 -0.00076 0.00005 0.00002 -0.00379 52 3PX 0.00004 -0.00064 0.00002 -0.00002 -0.00115 53 3PY 0.00000 0.00004 0.00002 0.00013 0.00009 54 3PZ 0.00012 -0.00216 -0.00313 0.00004 -0.00217 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00004 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00008 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 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 64 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 65 2PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00002 66 3S 0.00002 -0.00039 -0.00025 -0.00036 -0.00016 67 3PX 0.00000 -0.00005 0.00000 -0.00003 -0.00005 68 3PY 0.00001 -0.00022 -0.00053 0.00010 0.00006 69 3PZ 0.00002 -0.00032 0.00017 -0.00075 -0.00016 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 -0.00009 -0.00001 -0.00030 -0.00005 78 2PX 0.00000 -0.00011 0.00001 -0.00025 -0.00008 79 2PY 0.00000 -0.00024 -0.00002 -0.00053 -0.00005 80 2PZ 0.00000 -0.00005 -0.00006 -0.00010 0.00000 81 3S 0.00004 -0.00122 -0.00102 -0.00148 -0.00108 82 3PX 0.00004 -0.00090 -0.00004 -0.00124 -0.00095 83 3PY 0.00006 -0.00155 -0.00010 0.00064 -0.00066 84 3PZ 0.00003 -0.00048 -0.00104 -0.00151 -0.00021 85 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00001 86 4YY 0.00000 0.00003 0.00001 0.00014 0.00000 87 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00006 0.00001 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00007 -0.00057 -0.00007 92 2S 0.00019 -0.00265 -0.00091 -0.00839 -0.00152 93 8 H 1S -0.00198 0.03084 0.02436 0.02406 0.04947 94 2S -0.00120 0.01190 0.01601 0.01556 0.03424 95 9 H 1S 0.00000 -0.00019 -0.00019 -0.00047 -0.00007 96 2S 0.00019 -0.00267 -0.00255 -0.00650 -0.00039 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00015 -0.00001 0.00002 0.00041 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00051 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00002 -0.00001 0.00010 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 -0.00006 0.00013 0.00000 -0.00054 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 -0.00003 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 -0.00005 -0.00055 -0.00007 -0.00003 113 3PX 0.00000 -0.00017 -0.00188 -0.00021 -0.00012 114 3PY 0.00000 -0.00002 0.00051 0.00001 0.00004 115 3PZ 0.00000 0.00000 -0.00014 -0.00002 0.00020 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 124 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00022 -0.00141 0.00000 -0.00006 128 3PX 0.00004 -0.00065 -0.00046 0.00000 0.00001 129 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 130 3PZ 0.00000 -0.00006 -0.00019 0.00000 -0.00011 131 4XX 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00048 0.00002 -0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00011 0.00000 0.00003 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.25011 22 3PX 0.00000 0.12000 23 3PY 0.00000 0.00000 0.06237 24 3PZ 0.00000 0.00000 0.00000 0.09330 25 4XX -0.00354 0.00000 0.00000 0.00000 0.00092 26 4YY -0.00196 0.00000 0.00000 0.00000 -0.00008 27 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00007 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 0.00070 -0.00061 -0.00036 0.00035 -0.00003 32 2S 0.00574 0.01224 0.00249 0.00196 0.00050 33 2PX 0.00750 0.00366 0.01210 0.01595 -0.00076 34 2PY 0.01237 0.00805 0.00132 0.00065 0.00066 35 2PZ 0.00722 0.01437 0.00369 0.00348 0.00099 36 3S -0.01475 0.01146 0.00031 0.00069 0.00113 37 3PX -0.00312 0.01822 0.01057 0.01516 -0.00122 38 3PY 0.00540 0.00359 0.00090 -0.00047 0.00038 39 3PZ 0.00231 0.01266 -0.00004 0.01139 0.00142 40 4XX 0.00123 -0.00161 0.00080 0.00174 -0.00002 41 4YY -0.00158 -0.00022 -0.00043 -0.00022 -0.00004 42 4ZZ 0.00062 0.00152 -0.00031 -0.00113 0.00005 43 4XY 0.00021 0.00001 0.00000 0.00013 -0.00003 44 4XZ 0.00039 -0.00002 0.00016 0.00002 -0.00001 45 4YZ 0.00020 0.00018 -0.00002 0.00003 0.00000 46 4 C 1S 0.00002 0.00001 0.00000 0.00012 0.00000 47 2S -0.00042 0.00002 -0.00003 -0.00177 0.00000 48 2PX -0.00082 0.00015 -0.00008 -0.00219 0.00000 49 2PY -0.00002 -0.00002 0.00019 0.00001 0.00000 50 2PZ -0.00011 -0.00079 -0.00014 0.00070 0.00001 51 3S 0.00248 0.00384 -0.00019 -0.00950 0.00010 52 3PX -0.00096 0.00004 -0.00014 -0.00300 0.00000 53 3PY 0.00009 -0.00003 0.00105 0.00013 0.00000 54 3PZ 0.00150 -0.00198 -0.00016 0.00127 0.00004 55 4XX 0.00006 -0.00008 0.00001 0.00026 0.00000 56 4YY -0.00007 -0.00007 0.00000 -0.00002 0.00000 57 4ZZ 0.00005 0.00033 -0.00001 -0.00022 0.00000 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00006 -0.00006 0.00001 0.00029 0.00000 60 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 0.00001 0.00001 0.00000 62 2S -0.00036 0.00006 -0.00018 -0.00042 0.00000 63 2PX -0.00014 0.00004 -0.00033 -0.00003 0.00000 64 2PY -0.00023 -0.00038 0.00008 0.00010 0.00000 65 2PZ -0.00137 -0.00006 -0.00076 -0.00117 0.00000 66 3S -0.00468 -0.00148 -0.00260 -0.00056 -0.00002 67 3PX -0.00064 0.00000 -0.00082 0.00000 -0.00001 68 3PY -0.00149 -0.00158 0.00001 0.00079 -0.00003 69 3PZ -0.00522 -0.00027 -0.00249 -0.00211 0.00001 70 4XX 0.00004 0.00001 0.00003 0.00004 0.00000 71 4YY 0.00001 0.00001 0.00003 -0.00005 0.00000 72 4ZZ -0.00005 -0.00002 -0.00009 0.00001 0.00000 73 4XY -0.00001 0.00000 0.00001 -0.00001 0.00000 74 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 75 4YZ 0.00001 0.00000 0.00001 0.00003 0.00000 76 6 C 1S -0.00002 -0.00006 0.00010 -0.00004 0.00000 77 2S -0.00118 0.00040 -0.00274 -0.00007 0.00000 78 2PX 0.00136 -0.00041 0.00143 0.00025 0.00000 79 2PY -0.00557 -0.00006 -0.00579 0.00006 0.00000 80 2PZ 0.00025 -0.00025 -0.00045 -0.00044 0.00000 81 3S -0.00157 -0.00090 -0.00347 -0.00043 0.00000 82 3PX 0.00466 -0.00293 0.00394 -0.00051 0.00010 83 3PY -0.00670 0.00027 -0.00164 -0.00011 0.00004 84 3PZ -0.00143 -0.00242 -0.00328 -0.00241 -0.00007 85 4XX -0.00002 -0.00013 -0.00004 0.00017 0.00000 86 4YY 0.00046 0.00005 0.00070 -0.00004 0.00000 87 4ZZ -0.00017 0.00010 -0.00027 -0.00007 0.00000 88 4XY 0.00008 0.00000 0.00010 0.00004 0.00000 89 4XZ -0.00002 -0.00001 -0.00001 0.00001 0.00000 90 4YZ 0.00005 0.00005 0.00006 0.00000 0.00000 91 7 H 1S -0.00417 0.00012 -0.00334 0.00019 0.00000 92 2S -0.01699 0.00059 -0.01421 -0.00033 0.00011 93 8 H 1S 0.04347 0.00828 0.01001 0.02191 -0.00039 94 2S 0.03825 0.00516 0.00740 0.02134 0.00025 95 9 H 1S -0.00450 -0.00158 -0.00036 -0.00043 -0.00001 96 2S -0.01535 -0.00582 -0.00203 -0.00017 -0.00025 97 10 H 1S 0.00005 -0.00005 0.00005 0.00015 0.00000 98 2S 0.00079 -0.00100 0.00047 0.00247 -0.00001 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 100 2S 0.00036 0.00036 0.00040 -0.00009 0.00000 101 12 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 102 2S 0.00219 0.00018 0.00392 -0.00004 0.00000 103 13 H 1S 0.00004 0.00000 -0.00002 0.00010 0.00000 104 2S 0.00052 -0.00015 -0.00030 0.00142 0.00000 105 14 H 1S -0.00011 0.00013 -0.00002 -0.00097 0.00000 106 2S -0.00081 0.00059 -0.00011 -0.00406 0.00002 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S 0.00003 -0.00038 -0.00004 -0.00003 0.00000 109 2PX -0.00037 -0.00238 -0.00037 -0.00012 0.00000 110 2PY 0.00000 0.00019 -0.00001 0.00002 0.00000 111 2PZ -0.00002 -0.00018 -0.00002 0.00015 0.00000 112 3S -0.00077 -0.00413 -0.00081 -0.00023 0.00000 113 3PX -0.00191 -0.00957 -0.00165 -0.00061 0.00000 114 3PY -0.00001 0.00282 0.00000 0.00017 0.00000 115 3PZ -0.00021 -0.00096 -0.00014 0.00122 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00006 0.00000 0.00000 0.00000 123 2S -0.00029 -0.00144 0.00000 -0.00004 0.00000 124 2PX 0.00030 -0.00169 0.00000 -0.00016 0.00001 125 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 126 2PZ -0.00001 -0.00008 0.00000 0.00001 0.00000 127 3S -0.00022 -0.00787 0.00001 -0.00039 0.00005 128 3PX 0.00035 -0.00258 0.00001 -0.00020 0.00034 129 3PY 0.00000 -0.00002 -0.00005 0.00000 0.00000 130 3PZ 0.00006 -0.00044 0.00000 0.00051 0.00003 131 4XX -0.00004 0.00027 0.00000 0.00003 0.00000 132 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 133 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00003 0.00000 0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00007 -0.00081 0.00003 -0.00026 0.00000 153 2S -0.00017 -0.00194 0.00021 -0.00063 -0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 -0.00005 0.00000 0.00001 0.00000 156 20 H 1S 0.00002 0.00006 0.00002 0.00000 0.00000 157 2S 0.00017 0.00120 0.00023 0.00028 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00002 0.00006 0.00001 0.00000 0.00000 164 3PX 0.00004 0.00032 0.00005 -0.00003 0.00000 165 3PY 0.00001 0.00002 0.00000 0.00001 0.00000 166 3PZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00024 0.00001 -0.00003 0.00000 179 3PX 0.00008 0.00030 0.00004 0.00002 0.00000 180 3PY -0.00002 -0.00003 0.00001 0.00000 0.00000 181 3PZ -0.00003 -0.00005 0.00000 0.00003 0.00000 182 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00114 27 4ZZ -0.00006 0.00089 28 4XY 0.00000 0.00000 0.00095 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 31 3 C 1S 0.00001 0.00000 -0.00008 -0.00009 -0.00007 32 2S -0.00046 0.00001 0.00083 0.00096 0.00068 33 2PX -0.00034 0.00041 0.00020 0.00031 0.00124 34 2PY -0.00027 0.00025 -0.00002 0.00105 -0.00001 35 2PZ -0.00033 -0.00055 0.00121 -0.00005 0.00005 36 3S -0.00076 -0.00044 0.00045 0.00026 0.00036 37 3PX 0.00008 0.00087 0.00000 -0.00001 0.00030 38 3PY -0.00056 -0.00013 0.00002 0.00009 0.00001 39 3PZ -0.00054 -0.00080 0.00025 0.00002 0.00004 40 4XX -0.00003 0.00002 0.00000 0.00000 -0.00007 41 4YY 0.00004 -0.00006 0.00000 -0.00010 0.00000 42 4ZZ -0.00005 0.00002 -0.00010 0.00001 -0.00002 43 4XY 0.00000 -0.00005 0.00001 0.00000 0.00001 44 4XZ -0.00005 0.00001 -0.00001 0.00003 0.00000 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00005 0.00000 51 3S -0.00012 0.00019 0.00000 0.00008 -0.00001 52 3PX -0.00003 0.00015 0.00000 0.00001 0.00000 53 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 54 3PZ -0.00015 0.00050 -0.00001 0.00018 0.00000 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 0.00000 -0.00001 -0.00004 67 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 68 3PY 0.00004 -0.00002 0.00000 -0.00002 0.00001 69 3PZ -0.00002 0.00003 -0.00003 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 0.00002 0.00000 0.00002 0.00000 0.00001 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00005 79 2PY 0.00006 0.00000 0.00006 0.00000 0.00002 80 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 81 3S 0.00009 0.00005 0.00014 0.00000 0.00009 82 3PX -0.00006 -0.00002 0.00001 0.00000 0.00018 83 3PY 0.00012 0.00000 0.00014 0.00001 0.00006 84 3PZ 0.00006 0.00005 0.00012 0.00000 0.00002 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 0.00002 0.00000 0.00003 0.00000 0.00005 92 2S -0.00017 0.00014 0.00012 0.00000 0.00026 93 8 H 1S -0.00082 0.00160 0.00114 0.00172 0.00226 94 2S -0.00135 0.00254 0.00027 0.00030 0.00052 95 9 H 1S 0.00009 -0.00001 0.00004 -0.00001 0.00002 96 2S 0.00097 -0.00025 0.00009 -0.00008 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00004 0.00000 -0.00001 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 0.00000 0.00000 0.00000 128 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.01343 0.32633 33 2PX 0.00000 0.00000 0.35438 34 2PY 0.00000 0.00000 0.00000 0.41151 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38400 36 3S -0.03645 0.23613 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 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 -0.00019 -0.00012 -0.00024 -0.00095 47 2S -0.00020 0.00510 0.00225 0.00424 0.01884 48 2PX -0.00009 0.00176 0.00002 0.00094 0.00647 49 2PY -0.00019 0.00372 0.00070 -0.00061 0.01258 50 2PZ -0.00117 0.02398 0.00789 0.01391 0.04483 51 3S 0.00013 0.00692 0.00563 0.00982 0.01743 52 3PX -0.00008 0.00179 0.00000 0.00068 0.00364 53 3PY -0.00024 0.00226 0.00058 0.00034 0.00760 54 3PZ -0.00127 0.01980 0.00424 0.00822 0.01549 55 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00039 56 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 57 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00023 58 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 59 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 60 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 65 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 66 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 67 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 68 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 69 3PZ 0.00000 -0.00047 -0.00018 -0.00023 -0.00028 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00003 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 78 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 79 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 82 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 83 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 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 0.00023 0.00019 0.00011 93 8 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 94 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 95 9 H 1S -0.00196 0.03098 0.00105 0.09692 0.00069 96 2S -0.00121 0.01237 0.00024 0.06457 0.00048 97 10 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 98 2S 0.00020 -0.00288 -0.00584 -0.00011 -0.00246 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00009 0.00011 0.00015 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00001 0.00010 0.00023 105 14 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 106 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 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 0.00000 0.00000 110 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 113 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 114 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 115 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 124 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 125 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 126 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 127 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 128 3PX 0.00003 -0.00039 0.00813 0.00149 0.00513 129 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 130 3PZ 0.00004 0.00025 0.00633 0.00056 0.00003 131 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 134 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 135 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 136 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00002 0.00000 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 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 153 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00003 0.00003 0.00003 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 179 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 180 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 181 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.30065 37 3PX 0.00000 0.12488 38 3PY 0.00000 0.00000 0.05321 39 3PZ 0.00000 0.00000 0.00000 0.09657 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 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 -0.00008 -0.00013 -0.00030 -0.00056 0.00000 47 2S 0.00439 0.00143 0.00327 0.01093 -0.00025 48 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 49 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 50 2PZ 0.02221 0.00379 0.00268 0.01200 -0.00056 51 3S 0.00013 0.00757 0.00650 -0.00033 -0.00076 52 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 53 3PY 0.00225 0.00009 -0.00189 0.00562 -0.00013 54 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 55 4XX -0.00097 -0.00026 0.00001 0.00003 0.00002 56 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 57 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 58 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 59 4XZ 0.00013 0.00054 0.00001 0.00015 0.00000 60 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 61 5 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 62 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 63 2PX -0.00011 -0.00005 0.00000 0.00006 0.00000 64 2PY -0.00123 -0.00020 -0.00108 -0.00158 0.00000 65 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 66 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 67 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 68 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 69 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 70 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 71 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 72 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 73 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 74 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 75 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 76 6 C 1S 0.00007 0.00000 0.00011 0.00000 0.00000 77 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 78 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 79 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 81 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 82 3PX 0.00000 -0.00749 0.00000 0.00000 0.00000 83 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 85 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 86 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00002 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 -0.00003 0.00000 91 7 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 92 2S 0.00169 0.00167 0.00108 0.00063 0.00000 93 8 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 94 2S -0.01508 -0.01064 -0.00027 -0.00394 0.00015 95 9 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 96 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 97 10 H 1S -0.00230 -0.00206 0.00009 0.00032 0.00003 98 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 99 11 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 100 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 103 13 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 104 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 105 14 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 106 2S -0.00381 -0.00091 0.00030 -0.01806 -0.00007 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 109 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 110 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 111 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 112 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 113 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 114 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 115 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 116 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 117 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 118 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 119 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 120 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 121 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 122 16 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 123 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 124 2PX 0.00061 0.00777 0.00085 0.00475 0.00009 125 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 126 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 127 3S 0.00126 0.00244 0.00172 0.00107 0.00037 128 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 129 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 130 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 131 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 132 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 133 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 134 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 135 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 136 4YZ 0.00000 0.00007 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 0.00000 0.00000 0.00000 139 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 143 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 144 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 145 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 146 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 153 2S -0.00383 -0.00490 -0.00003 -0.00395 0.00006 154 19 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 155 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 156 20 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 157 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 161 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 164 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 165 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 166 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 175 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 176 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 177 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 178 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 179 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 180 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 181 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 182 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 183 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 47 2S -0.00028 0.00173 0.00008 0.00027 0.00071 48 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 49 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 50 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 51 3S -0.00147 0.00324 0.00007 0.00015 0.00038 52 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 53 3PY -0.00035 0.00081 0.00000 0.00003 0.00015 54 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 55 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 57 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 60 4YZ 0.00000 -0.00007 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 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 67 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 68 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 69 3PZ 0.00000 0.00001 0.00000 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 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 83 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 94 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 95 9 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 96 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 97 10 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 98 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 106 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 113 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 114 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 115 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 127 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 128 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 129 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 130 3PZ -0.00007 -0.00001 0.00005 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00003 0.00000 0.00002 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.01170 0.30682 48 2PX 0.00000 0.00000 0.41188 49 2PY 0.00000 0.00000 0.00000 0.38124 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 51 3S -0.03425 0.22724 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10249 55 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 57 4ZZ -0.00129 -0.00249 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 -0.00013 0.00000 -0.00105 0.00000 62 2S -0.00013 0.00349 0.00000 0.02291 0.00000 63 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 64 2PY -0.00105 0.02291 0.00000 0.07729 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00042 66 3S 0.00028 0.00260 0.00000 0.02762 0.00000 67 3PX 0.00000 0.00000 -0.00093 0.00000 0.00000 68 3PY -0.00147 0.02052 0.00000 0.03407 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00123 70 4XX 0.00000 -0.00023 0.00000 -0.00056 0.00000 71 4YY -0.00011 0.00250 0.00000 0.00251 0.00000 72 4ZZ 0.00000 -0.00022 0.00000 -0.00064 0.00000 73 4XY 0.00000 0.00000 0.00114 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 0.00104 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00011 -0.00004 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00008 -0.00001 -0.00027 -0.00004 80 2PZ 0.00000 -0.00005 0.00000 -0.00017 -0.00006 81 3S 0.00002 -0.00040 -0.00011 -0.00123 0.00017 82 3PX 0.00001 -0.00009 -0.00005 -0.00020 -0.00019 83 3PY 0.00005 -0.00095 0.00000 -0.00108 0.00178 84 3PZ 0.00001 -0.00046 0.00006 -0.00158 -0.00044 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00005 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 0.00000 0.00008 0.00009 0.00001 0.00033 95 9 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 96 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00431 97 10 H 1S -0.00170 0.02785 0.07932 0.01254 0.00675 98 2S -0.00043 0.00951 0.05032 0.00743 0.00405 99 11 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 100 2S 0.00009 -0.00166 -0.00195 -0.00464 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00000 0.00029 0.00004 103 13 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 104 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 105 14 H 1S -0.00166 0.02734 0.04269 0.00966 0.04453 106 2S -0.00064 0.00994 0.02852 0.00580 0.02891 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 -0.00017 0.00000 -0.00002 -0.00038 113 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 114 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 115 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 124 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 127 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 128 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 129 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 130 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00006 0.00000 0.00000 143 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 144 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00001 0.00000 0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 179 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 180 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.30208 52 3PX 0.00000 0.08584 53 3PY 0.00000 0.00000 0.08588 54 3PZ 0.00000 0.00000 0.00000 0.09074 55 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 56 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 57 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 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 0.00028 0.00000 -0.00147 0.00000 0.00000 62 2S 0.00260 0.00000 0.02052 0.00000 -0.00023 63 2PX 0.00000 -0.00093 0.00000 0.00000 0.00000 64 2PY 0.02762 0.00000 0.03407 0.00000 -0.00056 65 2PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 66 3S -0.01567 0.00000 0.01958 0.00000 -0.00079 67 3PX 0.00000 -0.00257 0.00000 0.00000 0.00000 68 3PY 0.01958 0.00000 0.01442 0.00000 -0.00111 69 3PZ 0.00000 0.00000 0.00000 -0.00415 0.00000 70 4XX -0.00079 0.00000 -0.00111 0.00000 0.00000 71 4YY 0.00369 0.00000 0.00189 0.00000 -0.00001 72 4ZZ -0.00124 0.00000 -0.00167 0.00000 0.00000 73 4XY 0.00000 0.00074 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 0.00072 0.00000 76 6 C 1S 0.00000 0.00000 0.00009 0.00000 0.00000 77 2S -0.00058 -0.00008 -0.00203 -0.00047 0.00000 78 2PX -0.00039 0.00020 -0.00020 -0.00018 0.00000 79 2PY -0.00336 -0.00018 -0.00450 -0.00024 0.00000 80 2PZ 0.00006 0.00002 -0.00131 -0.00028 0.00000 81 3S -0.00142 -0.00033 -0.00425 0.00049 0.00001 82 3PX -0.00184 0.00051 -0.00083 -0.00062 0.00001 83 3PY -0.00547 -0.00015 -0.00385 0.00275 -0.00005 84 3PZ 0.00200 0.00022 -0.00215 -0.00015 0.00000 85 4XX -0.00002 0.00000 -0.00003 -0.00003 0.00000 86 4YY 0.00026 0.00001 0.00058 0.00000 0.00000 87 4ZZ -0.00011 0.00000 -0.00029 0.00001 0.00000 88 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 90 4YZ 0.00006 0.00000 0.00017 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 93 8 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 94 2S 0.00142 0.00047 0.00015 0.00283 -0.00001 95 9 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 96 2S -0.01623 -0.00051 -0.00527 -0.00972 -0.00003 97 10 H 1S 0.03034 0.05114 0.00786 0.00550 0.00438 98 2S -0.00477 0.04890 0.00646 0.00409 0.00431 99 11 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 100 2S -0.00090 -0.00407 -0.00869 -0.00031 -0.00005 101 12 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 102 2S 0.00130 0.00003 0.00301 0.00018 0.00000 103 13 H 1S -0.00222 -0.00056 -0.00202 -0.00076 0.00000 104 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 105 14 H 1S 0.03402 0.02648 0.00710 0.02915 0.00062 106 2S 0.01332 0.02784 0.00655 0.02842 0.00050 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 109 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 110 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 111 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 112 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 113 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 114 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 115 3PZ -0.00263 0.00062 -0.00038 -0.00168 0.00002 116 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 4ZZ 0.00002 0.00000 0.00000 0.00002 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 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 123 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 124 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 125 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 126 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 127 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 128 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 129 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 130 3PZ 0.00100 -0.00007 0.00005 0.00026 -0.00006 131 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 132 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00002 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 -0.00004 0.00000 0.00000 0.00000 139 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00003 -0.00006 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 143 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 144 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 145 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 153 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 154 19 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 155 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 161 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 162 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 163 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 164 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 165 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 166 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 175 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 176 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 177 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 178 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 179 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 180 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 181 3PZ -0.00046 -0.00169 -0.00024 0.00090 0.00000 182 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 183 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 184 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 187 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00001 0.00001 0.00002 0.00000 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00011 0.00105 58 4XY 0.00000 0.00000 0.00096 59 4XZ 0.00000 0.00000 0.00000 0.00130 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00250 -0.00022 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00114 0.00000 0.00000 64 2PY 0.00251 -0.00064 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 66 3S 0.00369 -0.00124 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 68 3PY 0.00189 -0.00167 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00016 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 -0.00012 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 -0.00001 0.00000 0.00000 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S 0.00002 -0.00002 0.00001 0.00000 0.00005 82 3PX 0.00003 -0.00004 0.00002 -0.00002 0.00002 83 3PY 0.00004 0.00006 0.00000 0.00000 0.00002 84 3PZ -0.00010 0.00006 0.00001 -0.00001 0.00007 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 0.00000 0.00000 0.00000 -0.00001 0.00000 95 9 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 96 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 97 10 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 98 2S -0.00102 -0.00230 0.00042 0.00029 0.00003 99 11 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 100 2S -0.00015 0.00020 0.00028 -0.00001 0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 104 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 105 14 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 106 2S -0.00155 0.00172 0.00021 0.00078 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00001 0.00001 113 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00001 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 127 3S -0.00002 0.00004 0.00000 0.00002 0.00000 128 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 130 3PZ -0.00006 0.00016 0.00000 0.00014 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05092 62 2S -0.01170 0.30682 63 2PX 0.00000 0.00000 0.41187 64 2PY 0.00000 0.00000 0.00000 0.38125 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 66 3S -0.03425 0.22723 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10248 70 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 71 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 72 4ZZ -0.00129 -0.00249 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 -0.00020 -0.00009 -0.00019 -0.00117 77 2S -0.00019 0.00510 0.00176 0.00371 0.02398 78 2PX -0.00012 0.00225 0.00002 0.00070 0.00789 79 2PY -0.00024 0.00423 0.00094 -0.00061 0.01390 80 2PZ -0.00095 0.01884 0.00648 0.01257 0.04484 81 3S -0.00008 0.00439 0.00232 0.00318 0.02221 82 3PX -0.00013 0.00144 0.00002 0.00032 0.00379 83 3PY -0.00030 0.00327 0.00013 -0.00170 0.00268 84 3PZ -0.00056 0.01093 0.00151 0.00723 0.01201 85 4XX 0.00000 -0.00025 0.00003 -0.00003 -0.00056 86 4YY 0.00001 -0.00028 -0.00004 -0.00005 -0.00047 87 4ZZ -0.00008 0.00173 0.00057 0.00113 -0.00015 88 4XY 0.00000 0.00008 0.00002 0.00000 0.00023 89 4XZ -0.00002 0.00027 0.00055 0.00016 0.00036 90 4YZ -0.00004 0.00071 0.00018 0.00007 0.00127 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00009 0.00001 0.00033 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 0.00006 0.00000 0.00029 0.00004 97 10 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 98 2S 0.00009 -0.00166 -0.00196 -0.00463 -0.00003 99 11 H 1S -0.00170 0.02785 0.07932 0.01254 0.00674 100 2S -0.00043 0.00951 0.05032 0.00744 0.00404 101 12 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 102 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00431 103 13 H 1S -0.00166 0.02733 0.04268 0.00966 0.04454 104 2S -0.00064 0.00994 0.02852 0.00581 0.02892 105 14 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 106 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 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 -0.00001 -0.00001 0.00000 -0.00003 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 112 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 113 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 114 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 115 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00017 0.00000 -0.00002 -0.00038 128 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 129 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 130 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 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 -0.00002 -0.00006 0.00000 0.00000 143 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 144 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 145 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00001 0.00000 0.00004 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 164 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 165 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 166 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.30208 67 3PX 0.00000 0.08584 68 3PY 0.00000 0.00000 0.08588 69 3PZ 0.00000 0.00000 0.00000 0.09074 70 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 71 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 72 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 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 0.00013 -0.00008 -0.00024 -0.00127 0.00000 77 2S 0.00692 0.00179 0.00226 0.01980 -0.00030 78 2PX 0.00564 0.00000 0.00058 0.00424 0.00003 79 2PY 0.00981 0.00068 0.00034 0.00821 -0.00007 80 2PZ 0.01744 0.00364 0.00760 0.01550 -0.00038 81 3S 0.00013 0.00180 0.00225 0.01207 -0.00096 82 3PX 0.00757 -0.00074 0.00009 0.00263 -0.00026 83 3PY 0.00649 -0.00003 -0.00189 0.00065 0.00001 84 3PZ -0.00033 0.00122 0.00562 0.00191 0.00003 85 4XX -0.00076 -0.00020 -0.00013 -0.00046 0.00002 86 4YY -0.00147 -0.00007 -0.00035 -0.00095 -0.00001 87 4ZZ 0.00324 0.00038 0.00081 0.00011 0.00000 88 4XY 0.00007 0.00002 0.00000 0.00007 0.00000 89 4XZ 0.00015 0.00045 0.00003 0.00003 0.00000 90 4YZ 0.00037 0.00004 0.00015 0.00018 -0.00003 91 7 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 92 2S 0.00142 0.00048 0.00015 0.00283 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 95 9 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 96 2S 0.00130 0.00003 0.00301 0.00018 0.00000 97 10 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 98 2S -0.00090 -0.00407 -0.00869 -0.00031 -0.00005 99 11 H 1S 0.03034 0.05114 0.00787 0.00549 0.00438 100 2S -0.00477 0.04890 0.00646 0.00408 0.00431 101 12 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 102 2S -0.01623 -0.00051 -0.00527 -0.00972 -0.00003 103 13 H 1S 0.03402 0.02648 0.00710 0.02916 0.00062 104 2S 0.01332 0.02784 0.00656 0.02842 0.00050 105 14 H 1S -0.00222 -0.00056 -0.00202 -0.00076 0.00000 106 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 107 15 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 108 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 109 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 110 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 111 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 112 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 113 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 114 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 115 3PZ 0.00100 -0.00007 0.00005 0.00026 -0.00006 116 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 117 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 124 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 125 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 126 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 127 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 128 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 129 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 130 3PZ -0.00263 0.00062 -0.00038 -0.00168 0.00002 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 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 -0.00004 0.00000 0.00000 0.00000 139 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00003 -0.00006 0.00001 0.00000 0.00000 142 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 143 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 144 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 145 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 154 19 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 155 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 156 20 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 157 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 160 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 161 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 162 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 163 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 164 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 165 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 166 3PZ -0.00046 -0.00169 -0.00024 0.00090 0.00000 167 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 168 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 169 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 172 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 176 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 177 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 178 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 179 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 180 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 181 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00001 0.00001 0.00002 0.00000 71 72 73 74 75 71 4YY 0.00121 72 4ZZ -0.00011 0.00105 73 4XY 0.00000 0.00000 0.00096 74 4XZ 0.00000 0.00000 0.00000 0.00130 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 76 6 C 1S 0.00000 -0.00007 0.00000 -0.00002 -0.00005 77 2S -0.00018 0.00165 0.00007 0.00039 0.00082 78 2PX -0.00003 0.00057 0.00004 0.00047 0.00023 79 2PY -0.00006 0.00108 0.00000 0.00020 0.00005 80 2PZ -0.00029 0.00023 0.00021 0.00058 0.00129 81 3S -0.00038 0.00238 0.00004 0.00013 0.00035 82 3PX -0.00014 0.00065 0.00006 0.00054 0.00005 83 3PY -0.00034 0.00048 0.00001 0.00001 0.00023 84 3PZ -0.00005 -0.00049 0.00003 0.00015 0.00018 85 4XX 0.00000 -0.00005 0.00000 0.00000 -0.00002 86 4YY 0.00002 -0.00006 0.00000 -0.00001 0.00000 87 4ZZ -0.00008 0.00007 0.00001 -0.00007 -0.00007 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ -0.00001 -0.00001 0.00002 -0.00005 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 98 2S -0.00016 0.00020 0.00028 -0.00001 0.00002 99 11 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 100 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 101 12 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 102 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 103 13 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 104 2S -0.00155 0.00172 0.00021 0.00078 0.00021 105 14 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 106 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 112 3S -0.00002 0.00004 0.00000 0.00002 0.00000 113 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ -0.00006 0.00016 0.00000 0.00014 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 130 3PZ -0.00001 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05499 77 2S -0.01343 0.32633 78 2PX 0.00000 0.00000 0.35438 79 2PY 0.00000 0.00000 0.00000 0.41151 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38401 81 3S -0.03645 0.23612 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 85 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 86 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 87 4ZZ -0.00111 -0.00519 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 -0.00020 -0.00035 0.00000 -0.00037 92 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 0.00023 0.00019 0.00011 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00006 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00011 0.00015 0.00006 99 11 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 100 2S 0.00020 -0.00287 -0.00584 -0.00011 -0.00246 101 12 H 1S -0.00196 0.03098 0.00105 0.09692 0.00070 102 2S -0.00121 0.01238 0.00024 0.06456 0.00049 103 13 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 104 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00001 0.00010 0.00023 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 109 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 110 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 111 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 112 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 113 3PX 0.00003 -0.00039 0.00813 0.00149 0.00512 114 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 115 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 116 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 119 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 120 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 121 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 128 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 129 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 130 3PZ 0.00000 -0.00022 -0.00033 -0.00015 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 0.00002 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 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00003 0.00003 0.00003 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 156 20 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 157 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 164 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 165 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.30062 82 3PX 0.00000 0.12489 83 3PY 0.00000 0.00000 0.05321 84 3PZ 0.00000 0.00000 0.00000 0.09657 85 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 86 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 87 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 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 -0.00410 -0.00228 -0.00011 -0.00102 0.00002 92 2S -0.01508 -0.01064 -0.00027 -0.00394 0.00015 93 8 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 94 2S 0.00169 0.00167 0.00108 0.00063 0.00000 95 9 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 96 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 97 10 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 98 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 99 11 H 1S -0.00230 -0.00206 0.00009 0.00032 0.00003 100 2S -0.01153 -0.01242 -0.00013 0.00542 0.00057 101 12 H 1S 0.04240 0.00025 0.04296 0.00017 -0.00103 102 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 103 13 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 104 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 105 14 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 106 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 107 15 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 108 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 109 2PX 0.00061 0.00777 0.00085 0.00475 0.00009 110 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 111 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 112 3S 0.00126 0.00244 0.00172 0.00107 0.00037 113 3PX 0.00341 0.01262 0.00220 0.01182 0.00046 114 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 115 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 116 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 117 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 118 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 119 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 120 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 121 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 124 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 125 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 126 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 127 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 128 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 129 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 130 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 131 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 132 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 133 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00005 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 0.00000 0.00000 0.00000 139 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 140 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 143 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 144 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 145 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 146 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 153 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 154 19 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 155 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 156 20 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 157 2S -0.00383 -0.00490 -0.00003 -0.00395 0.00006 158 21 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 159 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 160 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 161 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 162 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 163 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 164 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 165 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 166 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 167 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 168 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 169 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 175 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 176 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 179 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 180 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 181 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00003 -0.00003 -0.00002 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00186 87 4ZZ -0.00024 0.00145 88 4XY 0.00000 0.00000 0.00042 89 4XZ 0.00000 0.00000 0.00000 0.00069 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 91 7 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 92 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 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 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 100 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 101 12 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 102 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 103 13 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 104 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00002 0.00000 109 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 112 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 113 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 114 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 115 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00002 0.00000 0.00001 0.00000 128 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 129 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 130 3PZ -0.00001 -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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00003 0.00000 0.00002 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21693 92 2S 0.11783 0.17164 93 8 H 1S -0.00001 -0.00093 0.21693 94 2S -0.00093 -0.00553 0.11783 0.17163 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.21714 96 2S 0.00000 -0.00014 -0.00105 -0.00589 0.11577 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00019 -0.00039 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00104 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00589 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00005 -0.00017 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00009 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00001 0.00027 0.00000 -0.00007 0.00001 113 3PX 0.00001 0.00048 0.00000 -0.00003 -0.00001 114 3PY 0.00000 0.00001 0.00000 -0.00001 0.00003 115 3PZ -0.00002 -0.00021 0.00000 0.00004 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00009 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 127 3S 0.00000 -0.00007 0.00001 0.00027 -0.00055 128 3PX 0.00000 -0.00003 0.00001 0.00048 -0.00060 129 3PY 0.00000 -0.00001 0.00000 0.00001 0.00020 130 3PZ 0.00000 0.00004 -0.00002 -0.00021 -0.00018 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00003 0.00027 -0.00011 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00027 0.00000 0.00002 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.16496 97 10 H 1S -0.00027 0.21593 98 2S -0.00001 0.11187 0.16628 99 11 H 1S 0.00000 -0.00003 -0.00165 0.21593 100 2S -0.00015 -0.00165 -0.00907 0.11187 0.16628 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00039 102 2S 0.00000 0.00000 -0.00015 -0.00027 -0.00001 103 13 H 1S 0.00000 0.00000 0.00041 -0.00052 -0.00841 104 2S -0.00011 0.00039 0.00361 -0.00818 -0.02546 105 14 H 1S -0.00015 -0.00052 -0.00841 0.00000 0.00041 106 2S -0.00034 -0.00817 -0.02546 0.00039 0.00361 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2S 0.00001 0.00000 0.00002 0.00000 -0.00017 109 2PX 0.00001 0.00000 -0.00001 0.00000 -0.00012 110 2PY 0.00004 0.00000 0.00004 0.00000 -0.00003 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00126 112 3S 0.00040 0.00000 0.00028 -0.00007 -0.00144 113 3PX 0.00008 0.00002 0.00011 -0.00022 -0.00106 114 3PY 0.00046 -0.00004 0.00013 -0.00006 -0.00020 115 3PZ 0.00007 0.00001 0.00001 -0.00067 -0.00526 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00011 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 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 123 2S -0.00009 0.00000 -0.00017 0.00000 0.00002 124 2PX -0.00061 0.00000 -0.00012 0.00000 -0.00001 125 2PY -0.00045 0.00000 -0.00003 0.00000 0.00004 126 2PZ -0.00017 -0.00001 -0.00126 0.00000 -0.00001 127 3S -0.00323 -0.00007 -0.00144 0.00000 0.00028 128 3PX -0.00284 -0.00022 -0.00106 0.00002 0.00011 129 3PY 0.00072 -0.00006 -0.00020 -0.00004 0.00013 130 3PZ -0.00110 -0.00067 -0.00525 0.00001 0.00001 131 4XX -0.00002 0.00000 -0.00007 0.00000 0.00000 132 4YY 0.00005 0.00000 0.00002 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00011 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 138 2S 0.00000 0.00000 -0.00016 0.00000 -0.00016 139 2PX 0.00000 0.00000 -0.00018 0.00000 -0.00018 140 2PY 0.00000 0.00000 -0.00006 0.00000 -0.00006 141 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 142 3S -0.00001 -0.00011 -0.00101 -0.00011 -0.00101 143 3PX -0.00001 0.00017 0.00046 0.00017 0.00046 144 3PY -0.00001 0.00009 0.00062 0.00009 0.00062 145 3PZ 0.00000 -0.00022 0.00007 -0.00022 0.00007 146 4XX 0.00000 0.00000 0.00004 0.00000 0.00004 147 4YY 0.00000 0.00000 0.00002 0.00000 0.00002 148 4ZZ 0.00000 0.00000 -0.00004 0.00000 -0.00004 149 4XY 0.00000 0.00000 0.00002 0.00000 0.00002 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00000 0.00002 152 18 H 1S -0.00011 0.00000 0.00003 0.00000 0.00000 153 2S -0.00016 0.00001 0.00048 0.00000 -0.00005 154 19 H 1S 0.00000 0.00000 -0.00037 0.00000 -0.00038 155 2S 0.00001 0.00030 -0.00171 0.00030 -0.00171 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 157 2S -0.00003 0.00000 -0.00005 0.00001 0.00048 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2S 0.00000 0.00000 0.00001 0.00000 0.00014 160 2PX 0.00000 0.00000 -0.00001 0.00000 0.00058 161 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 162 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00128 163 3S 0.00000 0.00000 0.00016 -0.00014 0.00092 164 3PX -0.00001 0.00000 -0.00013 0.00000 0.00353 165 3PY 0.00000 0.00000 0.00017 0.00000 0.00007 166 3PZ 0.00000 0.00000 -0.00008 -0.00002 0.00671 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 -0.00008 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00005 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2S 0.00002 0.00000 0.00014 0.00000 0.00001 175 2PX 0.00000 0.00000 0.00058 0.00000 -0.00001 176 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 177 2PZ 0.00000 0.00000 0.00128 0.00000 -0.00001 178 3S 0.00026 -0.00014 0.00092 0.00000 0.00016 179 3PX 0.00011 0.00000 0.00353 0.00000 -0.00013 180 3PY 0.00012 0.00000 0.00007 0.00000 0.00017 181 3PZ 0.00001 -0.00002 0.00671 0.00000 -0.00008 182 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00008 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 189 2S 0.00000 0.00001 0.00025 0.00001 0.00025 101 102 103 104 105 101 12 H 1S 0.21713 102 2S 0.11577 0.16496 103 13 H 1S 0.00000 -0.00015 0.21529 104 2S -0.00017 -0.00034 0.11394 0.15894 105 14 H 1S 0.00000 0.00000 -0.00005 -0.00202 0.21529 106 2S 0.00000 -0.00011 -0.00202 -0.00836 0.11394 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00009 0.00000 0.00001 0.00000 109 2PX -0.00001 -0.00061 0.00000 0.00005 0.00000 110 2PY -0.00001 -0.00045 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00017 0.00000 0.00007 0.00000 112 3S -0.00055 -0.00323 0.00000 0.00004 0.00000 113 3PX -0.00060 -0.00284 0.00004 0.00100 0.00000 114 3PY 0.00020 0.00072 0.00000 0.00008 0.00000 115 3PZ -0.00018 -0.00110 0.00002 0.00076 0.00000 116 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 125 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00040 0.00000 0.00012 0.00000 128 3PX -0.00001 0.00008 0.00000 0.00003 0.00004 129 3PY 0.00003 0.00046 0.00000 0.00003 0.00000 130 3PZ 0.00000 0.00007 0.00000 0.00015 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 0.00000 0.00002 0.00000 143 3PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 144 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00008 0.00000 156 20 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 157 2S -0.00011 -0.00016 0.00000 -0.00006 0.00000 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00002 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 3S 0.00000 0.00026 0.00000 0.00004 0.00000 164 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 165 3PY 0.00000 0.00012 0.00000 0.00000 0.00000 166 3PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 167 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15894 107 15 C 1S 0.00000 2.05255 108 2S 0.00000 -0.01389 0.33288 109 2PX 0.00001 0.00000 0.00000 0.34621 110 2PY 0.00000 0.00000 0.00000 0.00000 0.43070 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00012 -0.03170 0.22132 0.00000 0.00000 113 3PX 0.00003 0.00000 0.00000 0.09508 0.00000 114 3PY 0.00003 0.00000 0.00000 0.00000 0.07004 115 3PZ 0.00015 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00093 -0.00929 0.00000 0.00000 117 4YY 0.00000 -0.00136 -0.00072 0.00000 0.00000 118 4ZZ 0.00000 -0.00124 -0.00291 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00065 0.00000 -0.00286 123 2S 0.00001 -0.00065 0.01384 0.00000 0.04297 124 2PX 0.00005 0.00000 0.00000 0.01640 0.00000 125 2PY 0.00000 -0.00287 0.04297 0.00000 0.10300 126 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00011 0.00956 0.00000 0.03203 128 3PX 0.00100 0.00000 0.00000 0.02165 0.00000 129 3PY 0.00008 -0.00013 0.01038 0.00000 0.01886 130 3PZ 0.00076 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00061 0.00000 -0.00167 132 4YY 0.00000 -0.00027 0.00367 0.00000 0.00315 133 4ZZ 0.00000 0.00000 -0.00064 0.00000 -0.00128 134 4XY 0.00000 0.00000 0.00000 0.00205 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 -0.00016 -0.00030 -0.00018 139 2PX 0.00000 0.00000 -0.00038 -0.00036 -0.00014 140 2PY 0.00000 0.00000 -0.00003 -0.00032 0.00000 141 2PZ 0.00000 0.00000 -0.00024 -0.00061 -0.00016 142 3S 0.00002 0.00009 -0.00098 -0.00291 -0.00149 143 3PX -0.00002 0.00018 -0.00204 -0.00095 -0.00093 144 3PY -0.00001 0.00001 -0.00026 -0.00173 -0.00001 145 3PZ 0.00000 0.00012 -0.00154 -0.00360 -0.00101 146 4XX 0.00000 0.00000 0.00004 0.00011 -0.00001 147 4YY 0.00000 0.00000 -0.00002 -0.00006 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00001 149 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 152 18 H 1S 0.00000 0.00000 -0.00020 -0.00001 -0.00045 153 2S -0.00006 0.00024 -0.00382 -0.00027 -0.00595 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00008 0.00000 0.00009 -0.00002 -0.00001 156 20 H 1S 0.00000 -0.00236 0.03822 0.00581 0.03852 157 2S 0.00000 -0.00192 0.02241 0.00246 0.02221 158 21 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 159 2S 0.00000 -0.00002 0.00104 0.00849 0.00171 160 2PX 0.00000 -0.00024 0.01219 0.01589 0.00661 161 2PY 0.00000 -0.00005 0.00219 0.00602 -0.00067 162 2PZ 0.00000 -0.00011 0.00477 0.01887 0.00318 163 3S 0.00000 0.00061 -0.00734 0.01468 -0.00371 164 3PX -0.00001 -0.00226 0.02342 0.01028 0.00756 165 3PY 0.00000 -0.00071 0.00626 0.00942 -0.00375 166 3PZ -0.00001 -0.00096 0.00742 0.01889 0.00399 167 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 168 4YY 0.00000 -0.00001 0.00012 0.00061 0.00000 169 4ZZ 0.00000 -0.00001 0.00009 0.00030 0.00043 170 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 171 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 172 4YZ 0.00000 -0.00004 0.00036 0.00123 0.00018 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00003 -0.00003 -0.00007 175 2PX 0.00000 0.00000 -0.00005 0.00010 -0.00012 176 2PY 0.00000 0.00000 -0.00016 -0.00010 -0.00033 177 2PZ 0.00000 0.00000 0.00000 -0.00008 -0.00014 178 3S 0.00004 -0.00001 -0.00015 -0.00043 0.00138 179 3PX 0.00000 0.00004 -0.00104 0.00070 -0.00111 180 3PY 0.00000 0.00011 -0.00329 -0.00122 -0.00346 181 3PZ -0.00002 -0.00001 0.00015 -0.00130 -0.00196 182 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00005 183 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00005 184 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 185 4XY 0.00000 0.00000 0.00002 0.00002 0.00012 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00017 0.00068 0.00002 111 112 113 114 115 111 2PZ 0.37882 112 3S 0.00000 0.30239 113 3PX 0.00000 0.00000 0.10753 114 3PY 0.00000 0.00000 0.00000 0.05313 115 3PZ 0.09296 0.00000 0.00000 0.00000 0.09325 116 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00197 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00011 0.00000 -0.00013 0.00000 123 2S 0.00000 0.00956 0.00000 0.01037 0.00000 124 2PX 0.00000 0.00000 0.02165 0.00000 0.00000 125 2PY 0.00000 0.03203 0.00000 0.01886 0.00000 126 2PZ 0.01211 0.00000 0.00000 0.00000 0.01873 127 3S 0.00000 -0.01174 0.00000 -0.00775 0.00000 128 3PX 0.00000 0.00000 0.02493 0.00000 0.00000 129 3PY 0.00000 -0.00774 0.00000 0.00238 0.00000 130 3PZ 0.01873 0.00000 0.00000 0.00000 0.02709 131 4XX 0.00000 -0.00101 0.00000 -0.00166 0.00000 132 4YY 0.00000 0.00361 0.00000 0.00143 0.00000 133 4ZZ 0.00000 -0.00207 0.00000 -0.00096 0.00000 134 4XY 0.00000 0.00000 0.00113 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00234 0.00000 0.00000 0.00000 0.00113 137 17 C 1S 0.00000 0.00006 0.00014 0.00007 0.00002 138 2S -0.00012 -0.00090 -0.00168 -0.00102 0.00026 139 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 140 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 141 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 142 3S -0.00044 0.00149 -0.00489 -0.00286 0.00277 143 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 144 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 145 3PZ 0.00036 -0.00045 -0.00620 -0.00134 0.00048 146 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 147 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 148 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 149 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 150 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 151 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 152 18 H 1S 0.00000 -0.00418 0.00003 -0.00397 -0.00012 153 2S -0.00030 -0.01562 -0.00006 -0.00811 0.00007 154 19 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 155 2S 0.00051 0.00239 -0.00041 -0.00054 0.00259 156 20 H 1S 0.05490 0.05282 0.00177 0.01252 0.02525 157 2S 0.03133 0.03771 -0.00039 0.01030 0.02356 158 21 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 159 2S 0.00516 -0.01942 -0.00293 0.00273 -0.00508 160 2PX 0.01963 0.00361 0.00058 0.00087 0.00353 161 2PY 0.00301 0.00274 -0.00034 0.00415 0.00004 162 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 163 3S 0.00746 -0.06779 -0.00105 0.00117 -0.01270 164 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 165 3PY 0.00482 0.00726 -0.00035 0.01063 0.00017 166 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 167 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 168 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 169 4ZZ -0.00046 0.00073 0.00114 0.00015 -0.00059 170 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 171 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 172 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 173 22 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 174 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 175 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 176 2PY -0.00004 -0.00391 0.00057 -0.00410 0.00089 177 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 178 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 179 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 180 3PY -0.00068 -0.01561 0.00190 -0.00971 0.00219 181 3PZ -0.00024 0.00201 -0.00340 -0.00488 -0.00289 182 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 183 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 184 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 185 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 188 23 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 189 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 116 117 118 119 120 116 4XX 0.00284 117 4YY -0.00027 0.00124 118 4ZZ -0.00019 -0.00008 0.00166 119 4XY 0.00000 0.00000 0.00000 0.00146 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 -0.00027 0.00000 0.00000 0.00000 123 2S -0.00061 0.00367 -0.00064 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00205 0.00000 125 2PY -0.00167 0.00315 -0.00128 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00101 0.00361 -0.00207 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00113 0.00000 129 3PY -0.00166 0.00143 -0.00096 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00004 -0.00005 0.00000 0.00000 0.00000 132 4YY -0.00005 -0.00005 -0.00004 0.00000 0.00000 133 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00001 0.00002 0.00002 0.00001 139 2PX 0.00005 -0.00002 0.00006 0.00004 0.00006 140 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 141 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 142 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 143 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 144 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 145 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 153 2S 0.00023 -0.00027 0.00027 0.00001 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00009 0.00000 -0.00016 -0.00001 -0.00003 156 20 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 157 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 158 21 O 1S -0.00006 0.00001 0.00000 -0.00005 -0.00008 159 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 160 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 161 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 162 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 163 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 164 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 165 3PY 0.00147 -0.00054 0.00045 0.00071 0.00077 166 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 167 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 168 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 169 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 170 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 171 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 172 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 176 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 178 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 179 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 180 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 181 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00009 0.00001 0.00003 0.00000 0.00001 121 122 123 124 125 121 4YZ 0.00192 122 16 C 1S 0.00000 2.05255 123 2S 0.00000 -0.01389 0.33288 124 2PX 0.00000 0.00000 0.00000 0.34620 125 2PY 0.00000 0.00000 0.00000 0.00000 0.43070 126 2PZ 0.00234 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.03170 0.22133 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.09508 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.07004 130 3PZ 0.00113 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00093 -0.00929 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00072 0.00000 0.00000 133 4ZZ 0.00000 -0.00124 -0.00291 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 -0.00018 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00016 -0.00030 -0.00018 139 2PX 0.00004 0.00000 -0.00038 -0.00036 -0.00014 140 2PY 0.00000 0.00000 -0.00003 -0.00032 0.00000 141 2PZ 0.00002 0.00000 -0.00024 -0.00061 -0.00016 142 3S 0.00008 0.00009 -0.00098 -0.00291 -0.00149 143 3PX 0.00006 0.00018 -0.00204 -0.00095 -0.00093 144 3PY -0.00006 0.00001 -0.00026 -0.00173 -0.00001 145 3PZ 0.00004 0.00012 -0.00154 -0.00360 -0.00101 146 4XX 0.00000 0.00000 0.00004 0.00011 -0.00001 147 4YY 0.00000 0.00000 -0.00002 -0.00006 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00007 -0.00001 149 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00009 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 152 18 H 1S 0.00004 -0.00236 0.03822 0.00580 0.03853 153 2S 0.00022 -0.00192 0.02241 0.00246 0.02222 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00009 -0.00002 -0.00001 156 20 H 1S 0.00377 0.00000 -0.00020 -0.00001 -0.00045 157 2S 0.00064 0.00024 -0.00382 -0.00027 -0.00595 158 21 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 159 2S 0.00056 0.00000 -0.00003 -0.00003 -0.00007 160 2PX 0.00116 0.00000 -0.00005 0.00010 -0.00012 161 2PY 0.00016 0.00000 -0.00016 -0.00010 -0.00034 162 2PZ -0.00003 0.00000 0.00000 -0.00008 -0.00014 163 3S 0.00085 -0.00001 -0.00015 -0.00043 0.00138 164 3PX 0.00070 0.00004 -0.00104 0.00070 -0.00111 165 3PY 0.00045 0.00011 -0.00329 -0.00122 -0.00346 166 3PZ 0.00002 -0.00001 0.00015 -0.00130 -0.00196 167 4XX -0.00001 0.00000 0.00000 -0.00001 -0.00005 168 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00005 169 4ZZ -0.00001 0.00000 0.00000 0.00001 -0.00002 170 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 172 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 173 22 O 1S 0.00000 0.00000 -0.00006 -0.00048 -0.00006 174 2S 0.00000 -0.00002 0.00104 0.00849 0.00171 175 2PX 0.00001 -0.00024 0.01219 0.01590 0.00661 176 2PY 0.00001 -0.00005 0.00218 0.00602 -0.00067 177 2PZ 0.00000 -0.00011 0.00478 0.01887 0.00318 178 3S 0.00000 0.00061 -0.00734 0.01468 -0.00371 179 3PX 0.00007 -0.00226 0.02342 0.01029 0.00755 180 3PY 0.00009 -0.00071 0.00625 0.00942 -0.00375 181 3PZ -0.00001 -0.00096 0.00742 0.01889 0.00399 182 4XX 0.00000 -0.00009 0.00127 -0.00098 0.00104 183 4YY 0.00000 -0.00001 0.00012 0.00061 0.00000 184 4ZZ 0.00000 -0.00001 0.00009 0.00030 0.00043 185 4XY 0.00000 -0.00008 0.00088 0.00084 0.00020 186 4XZ 0.00000 -0.00015 0.00130 0.00070 0.00034 187 4YZ 0.00000 -0.00004 0.00036 0.00123 0.00018 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00017 0.00068 0.00002 126 127 128 129 130 126 2PZ 0.37881 127 3S 0.00000 0.30242 128 3PX 0.00000 0.00000 0.10753 129 3PY 0.00000 0.00000 0.00000 0.05313 130 3PZ 0.09296 0.00000 0.00000 0.00000 0.09324 131 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00197 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 0.00006 0.00014 0.00007 0.00002 138 2S -0.00012 -0.00090 -0.00168 -0.00102 0.00026 139 2PX -0.00041 -0.00264 -0.00116 -0.00012 -0.00122 140 2PY -0.00029 0.00040 -0.00157 -0.00078 -0.00112 141 2PZ -0.00003 -0.00187 -0.00288 -0.00017 0.00021 142 3S -0.00044 0.00149 -0.00489 -0.00286 0.00277 143 3PX -0.00124 -0.00468 -0.00073 -0.00046 -0.00117 144 3PY -0.00153 0.00071 -0.00141 -0.00035 -0.00109 145 3PZ 0.00036 -0.00045 -0.00619 -0.00134 0.00048 146 4XX 0.00010 0.00003 0.00036 0.00003 0.00020 147 4YY -0.00004 -0.00023 -0.00041 0.00006 -0.00032 148 4ZZ 0.00003 0.00025 0.00021 -0.00012 0.00017 149 4XY 0.00004 0.00002 -0.00009 -0.00004 -0.00003 150 4XZ 0.00004 -0.00010 0.00005 0.00002 0.00001 151 4YZ -0.00001 0.00000 0.00002 -0.00005 -0.00004 152 18 H 1S 0.05489 0.05282 0.00177 0.01253 0.02525 153 2S 0.03133 0.03770 -0.00039 0.01031 0.02356 154 19 H 1S 0.00000 0.00021 0.00010 -0.00008 0.00018 155 2S 0.00051 0.00239 -0.00041 -0.00054 0.00258 156 20 H 1S 0.00000 -0.00418 0.00003 -0.00397 -0.00012 157 2S -0.00030 -0.01562 -0.00006 -0.00811 0.00007 158 21 O 1S 0.00000 -0.00011 0.00000 -0.00014 0.00000 159 2S -0.00003 0.00175 -0.00001 0.00149 0.00019 160 2PX -0.00007 -0.00098 0.00024 0.00014 -0.00032 161 2PY -0.00004 -0.00391 0.00057 -0.00411 0.00089 162 2PZ 0.00002 0.00032 -0.00091 -0.00146 -0.00037 163 3S -0.00129 0.01002 0.00118 0.01200 -0.00278 164 3PX -0.00130 -0.00459 -0.00122 0.00131 -0.00172 165 3PY -0.00068 -0.01561 0.00190 -0.00972 0.00219 166 3PZ -0.00024 0.00201 -0.00340 -0.00487 -0.00289 167 4XX 0.00002 0.00008 -0.00011 -0.00029 0.00020 168 4YY 0.00001 -0.00056 -0.00001 -0.00055 0.00016 169 4ZZ 0.00000 -0.00011 0.00004 -0.00014 -0.00003 170 4XY -0.00001 -0.00004 0.00001 0.00009 -0.00001 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00002 0.00002 0.00002 0.00000 173 22 O 1S -0.00028 0.00128 0.00012 -0.00024 0.00040 174 2S 0.00516 -0.01942 -0.00292 0.00273 -0.00508 175 2PX 0.01963 0.00361 0.00059 0.00087 0.00354 176 2PY 0.00301 0.00274 -0.00034 0.00415 0.00004 177 2PZ 0.00253 0.00548 0.00691 0.00111 -0.00136 178 3S 0.00746 -0.06779 -0.00105 0.00117 -0.01270 179 3PX 0.02076 0.00144 -0.00163 0.00035 0.00188 180 3PY 0.00481 0.00726 -0.00035 0.01064 0.00017 181 3PZ -0.00207 0.01220 0.00729 0.00218 -0.00724 182 4XX 0.00161 0.00209 -0.00128 0.00059 0.00141 183 4YY 0.00028 0.00064 0.00000 -0.00021 0.00012 184 4ZZ -0.00046 0.00073 0.00114 0.00015 -0.00059 185 4XY 0.00115 0.00019 0.00001 0.00021 0.00007 186 4XZ -0.00008 0.00037 0.00001 0.00003 0.00008 187 4YZ 0.00005 0.00012 0.00021 0.00012 0.00001 188 23 H 1S 0.00000 0.00006 0.00030 0.00000 0.00004 189 2S 0.00003 -0.00031 0.00313 0.00032 -0.00042 131 132 133 134 135 131 4XX 0.00284 132 4YY -0.00027 0.00124 133 4ZZ -0.00019 -0.00008 0.00166 134 4XY 0.00000 0.00000 0.00000 0.00146 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00001 0.00002 0.00002 0.00001 139 2PX 0.00005 -0.00002 0.00005 0.00004 0.00006 140 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 141 2PZ 0.00004 -0.00002 0.00003 0.00004 0.00005 142 3S -0.00004 -0.00010 0.00015 0.00005 -0.00005 143 3PX -0.00001 -0.00015 0.00042 0.00005 0.00006 144 3PY -0.00017 0.00003 0.00009 -0.00007 -0.00006 145 3PZ 0.00044 -0.00013 -0.00008 0.00002 -0.00001 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00145 -0.00033 0.00234 0.00041 0.00023 153 2S -0.00256 -0.00044 0.00314 0.00010 0.00003 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00009 0.00000 -0.00016 -0.00001 -0.00003 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00023 -0.00027 0.00027 0.00001 0.00001 158 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 161 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 162 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 163 3S -0.00009 0.00013 0.00004 0.00003 -0.00003 164 3PX -0.00002 0.00012 0.00008 0.00007 0.00000 165 3PY -0.00010 0.00036 0.00002 0.00013 -0.00004 166 3PZ 0.00004 0.00004 -0.00004 0.00004 0.00000 167 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S -0.00006 0.00001 0.00000 -0.00005 -0.00008 174 2S 0.00138 -0.00019 0.00007 0.00089 0.00157 175 2PX -0.00096 -0.00048 0.00157 0.00038 0.00289 176 2PY 0.00096 0.00017 0.00023 0.00025 0.00116 177 2PZ 0.00397 -0.00031 -0.00055 0.00125 0.00026 178 3S 0.00244 -0.00007 -0.00012 0.00096 0.00101 179 3PX -0.00195 -0.00143 0.00390 0.00001 0.00088 180 3PY 0.00147 -0.00054 0.00045 0.00071 0.00077 181 3PZ 0.00627 -0.00099 -0.00197 0.00073 -0.00001 182 4XX -0.00007 -0.00001 0.00008 0.00004 0.00005 183 4YY 0.00010 -0.00004 0.00002 0.00002 0.00009 184 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00002 185 4XY -0.00005 0.00001 0.00004 0.00000 0.00013 186 4XZ 0.00003 -0.00003 -0.00001 0.00003 0.00005 187 4YZ 0.00016 0.00000 -0.00003 -0.00002 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00009 0.00001 0.00003 0.00000 0.00001 136 137 138 139 140 136 4YZ 0.00192 137 17 C 1S 0.00000 2.04980 138 2S 0.00002 -0.01427 0.34292 139 2PX 0.00004 0.00000 0.00000 0.42798 140 2PY 0.00000 0.00000 0.00000 0.00000 0.29266 141 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 142 3S 0.00008 -0.02762 0.21130 0.00000 0.00000 143 3PX 0.00006 0.00000 0.00000 0.08852 0.00000 144 3PY -0.00006 0.00000 0.00000 0.00000 0.04043 145 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00141 0.00019 0.00000 0.00000 147 4YY 0.00000 -0.00104 -0.00728 0.00000 0.00000 148 4ZZ 0.00000 -0.00140 -0.00030 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00377 0.00000 0.00000 0.00000 0.00000 153 2S 0.00064 0.00000 0.00020 0.00020 0.00017 154 19 H 1S 0.00000 -0.00189 0.03298 0.00485 0.00000 155 2S 0.00001 -0.00105 0.01600 0.00407 0.00000 156 20 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 157 2S 0.00022 0.00000 0.00020 0.00020 0.00017 158 21 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00042 159 2S 0.00000 -0.00001 0.00022 0.00238 0.00832 160 2PX 0.00001 -0.00005 0.00252 -0.00015 0.00935 161 2PY 0.00001 -0.00022 0.01256 0.01063 0.02340 162 2PZ 0.00000 -0.00005 0.00249 0.00213 0.01089 163 3S 0.00000 0.00084 -0.01440 0.00278 0.00788 164 3PX 0.00007 -0.00032 0.00325 -0.00392 0.00864 165 3PY 0.00009 -0.00300 0.02932 0.01404 0.01970 166 3PZ -0.00001 -0.00029 0.00287 0.00123 0.01196 167 4XX 0.00000 0.00000 -0.00010 -0.00008 -0.00038 168 4YY 0.00000 -0.00016 0.00280 0.00180 0.00191 169 4ZZ 0.00000 0.00000 -0.00007 0.00002 -0.00017 170 4XY 0.00000 -0.00006 0.00072 0.00006 0.00037 171 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 172 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00074 173 22 O 1S -0.00003 0.00000 -0.00001 -0.00012 -0.00042 174 2S 0.00056 -0.00001 0.00022 0.00238 0.00832 175 2PX 0.00116 -0.00005 0.00252 -0.00015 0.00935 176 2PY 0.00016 -0.00022 0.01256 0.01063 0.02342 177 2PZ -0.00003 -0.00005 0.00248 0.00213 0.01088 178 3S 0.00085 0.00084 -0.01440 0.00278 0.00788 179 3PX 0.00070 -0.00032 0.00325 -0.00392 0.00864 180 3PY 0.00045 -0.00300 0.02932 0.01404 0.01971 181 3PZ 0.00002 -0.00029 0.00287 0.00123 0.01196 182 4XX -0.00001 0.00000 -0.00010 -0.00008 -0.00038 183 4YY 0.00001 -0.00016 0.00280 0.00181 0.00191 184 4ZZ -0.00001 0.00000 -0.00007 0.00001 -0.00017 185 4XY -0.00003 -0.00006 0.00072 0.00006 0.00037 186 4XZ 0.00000 -0.00001 0.00011 0.00003 0.00010 187 4YZ 0.00000 -0.00007 0.00087 0.00054 0.00074 188 23 H 1S 0.00000 -0.00189 0.03334 0.09738 0.00000 189 2S -0.00001 -0.00112 0.01681 0.05687 0.00000 141 142 143 144 145 141 2PZ 0.42493 142 3S 0.00000 0.23350 143 3PX 0.00000 0.00000 0.06205 144 3PY 0.00000 0.00000 0.00000 0.02607 145 3PZ 0.08274 0.00000 0.00000 0.00000 0.06494 146 4XX 0.00000 0.00151 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00812 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00201 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00014 0.00015 0.00019 0.00008 153 2S 0.00029 0.00131 0.00123 0.00115 0.00056 154 19 H 1S 0.09575 0.04348 0.00167 0.00000 0.04188 155 2S 0.05687 0.03016 0.00183 0.00000 0.02579 156 20 H 1S 0.00000 0.00014 0.00015 0.00018 0.00008 157 2S 0.00029 0.00131 0.00123 0.00115 0.00056 158 21 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 159 2S 0.00236 -0.01601 -0.00145 0.00067 -0.00118 160 2PX 0.00233 0.00166 0.00018 0.00391 0.00263 161 2PY 0.01133 0.01000 0.00431 0.00085 0.00439 162 2PZ -0.00004 0.00124 0.00177 0.00528 0.00255 163 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 164 3PX 0.00160 0.00174 0.00062 0.00456 0.00430 165 3PY 0.01543 0.02200 0.00669 -0.00009 0.00681 166 3PZ -0.00395 -0.00041 0.00233 0.00760 0.00837 167 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 168 4YY 0.00188 0.00289 0.00087 0.00032 0.00093 169 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 170 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 171 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 172 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 173 22 O 1S -0.00012 0.00106 0.00013 -0.00015 0.00011 174 2S 0.00236 -0.01601 -0.00145 0.00067 -0.00118 175 2PX 0.00233 0.00166 0.00018 0.00391 0.00263 176 2PY 0.01132 0.01000 0.00431 0.00085 0.00439 177 2PZ -0.00004 0.00124 0.00176 0.00527 0.00255 178 3S 0.00307 -0.06226 -0.00434 -0.00312 -0.00503 179 3PX 0.00160 0.00174 0.00062 0.00457 0.00430 180 3PY 0.01543 0.02200 0.00669 -0.00009 0.00681 181 3PZ -0.00395 -0.00042 0.00232 0.00760 0.00838 182 4XX -0.00003 0.00031 -0.00032 -0.00014 -0.00005 183 4YY 0.00188 0.00289 0.00087 0.00032 0.00092 184 4ZZ -0.00009 0.00029 0.00001 0.00018 -0.00026 185 4XY 0.00043 0.00025 0.00017 0.00004 0.00013 186 4XZ 0.00001 0.00002 0.00007 -0.00001 0.00005 187 4YZ 0.00002 0.00030 0.00012 0.00005 0.00021 188 23 H 1S 0.00388 0.03986 0.04871 0.00000 0.00027 189 2S 0.00316 0.02108 0.04009 0.00000 -0.00020 146 147 148 149 150 146 4XX 0.00335 147 4YY -0.00041 0.00343 148 4ZZ -0.00055 -0.00046 0.00350 149 4XY 0.00000 0.00000 0.00000 0.00248 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 154 19 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00060 155 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 -0.00003 0.00000 0.00000 158 21 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 159 2S -0.00028 0.00199 -0.00022 0.00093 0.00019 160 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 161 2PY 0.00007 -0.00048 0.00008 0.00225 0.00099 162 2PZ 0.00032 0.00163 0.00003 0.00135 -0.00001 163 3S -0.00146 0.00617 -0.00165 0.00069 0.00008 164 3PX -0.00113 0.00172 0.00131 0.00056 0.00004 165 3PY 0.00042 -0.00079 0.00022 0.00092 0.00063 166 3PZ 0.00138 0.00233 -0.00138 0.00087 0.00003 167 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 168 4YY -0.00001 -0.00006 0.00002 0.00014 0.00015 169 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 170 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 171 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 173 22 O 1S 0.00001 -0.00008 0.00001 -0.00004 -0.00001 174 2S -0.00028 0.00199 -0.00022 0.00093 0.00019 175 2PX 0.00005 0.00137 0.00030 -0.00007 -0.00001 176 2PY 0.00007 -0.00048 0.00008 0.00225 0.00099 177 2PZ 0.00032 0.00163 0.00003 0.00135 -0.00001 178 3S -0.00146 0.00617 -0.00165 0.00069 0.00008 179 3PX -0.00113 0.00172 0.00131 0.00056 0.00004 180 3PY 0.00042 -0.00079 0.00022 0.00092 0.00063 181 3PZ 0.00137 0.00233 -0.00138 0.00087 0.00003 182 4XX 0.00003 -0.00010 -0.00003 0.00000 0.00000 183 4YY -0.00001 -0.00006 0.00002 0.00014 0.00015 184 4ZZ -0.00004 -0.00008 0.00003 -0.00005 0.00000 185 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 186 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00010 0.00000 0.00010 0.00000 188 23 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 189 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 151 152 153 154 155 151 4YZ 0.00274 152 18 H 1S 0.00000 0.21549 153 2S 0.00000 0.10063 0.12398 154 19 H 1S 0.00000 0.00000 -0.00001 0.22400 155 2S 0.00000 -0.00001 -0.00038 0.12136 0.19868 156 20 H 1S 0.00000 0.00000 -0.00015 0.00000 -0.00001 157 2S 0.00000 -0.00015 0.00011 -0.00001 -0.00038 158 21 O 1S -0.00005 0.00000 0.00000 0.00000 0.00005 159 2S 0.00114 0.00000 0.00003 -0.00004 -0.00073 160 2PX 0.00132 0.00000 0.00010 0.00002 0.00089 161 2PY 0.00250 0.00000 0.00014 -0.00003 -0.00090 162 2PZ -0.00012 0.00000 -0.00001 -0.00026 -0.00755 163 3S 0.00088 0.00001 0.00029 -0.00186 -0.00584 164 3PX 0.00085 0.00002 0.00085 0.00063 0.00420 165 3PY 0.00103 0.00003 0.00122 -0.00064 -0.00312 166 3PZ 0.00059 0.00000 -0.00018 -0.00614 -0.03000 167 4XX -0.00006 0.00000 0.00000 -0.00001 -0.00022 168 4YY 0.00018 0.00000 0.00002 0.00000 -0.00014 169 4ZZ 0.00000 0.00000 -0.00001 0.00009 0.00078 170 4XY 0.00007 0.00000 0.00000 0.00000 0.00002 171 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 172 4YZ 0.00000 0.00000 -0.00001 0.00003 -0.00016 173 22 O 1S -0.00005 0.00000 0.00016 0.00000 0.00005 174 2S 0.00114 -0.00006 -0.00225 -0.00004 -0.00073 175 2PX 0.00132 -0.00004 -0.00058 0.00002 0.00089 176 2PY 0.00250 -0.00001 -0.00012 -0.00003 -0.00090 177 2PZ -0.00012 -0.00014 -0.00326 -0.00026 -0.00755 178 3S 0.00088 -0.00308 -0.01369 -0.00186 -0.00584 179 3PX 0.00085 -0.00017 0.00034 0.00063 0.00420 180 3PY 0.00103 -0.00010 -0.00030 -0.00064 -0.00312 181 3PZ 0.00060 -0.00288 -0.01158 -0.00614 -0.03000 182 4XX -0.00006 0.00003 0.00011 -0.00001 -0.00022 183 4YY 0.00018 0.00000 0.00015 0.00000 -0.00014 184 4ZZ 0.00000 0.00008 0.00047 0.00009 0.00078 185 4XY 0.00007 0.00001 0.00002 0.00000 0.00002 186 4XZ 0.00000 0.00006 0.00007 0.00001 0.00003 187 4YZ 0.00000 0.00001 0.00004 0.00003 -0.00016 188 23 H 1S 0.00000 0.00000 0.00000 -0.00073 -0.01284 189 2S 0.00000 0.00000 0.00008 -0.01186 -0.04733 156 157 158 159 160 156 20 H 1S 0.21549 157 2S 0.10062 0.12398 158 21 O 1S 0.00000 0.00016 2.07557 159 2S -0.00006 -0.00225 -0.04159 0.50359 160 2PX -0.00004 -0.00058 0.00000 0.00000 0.64787 161 2PY -0.00001 -0.00012 0.00000 0.00000 0.00000 162 2PZ -0.00014 -0.00326 0.00000 0.00000 0.00000 163 3S -0.00308 -0.01369 -0.04102 0.45247 0.00000 164 3PX -0.00017 0.00034 0.00000 0.00000 0.20359 165 3PY -0.00010 -0.00030 0.00000 0.00000 0.00000 166 3PZ -0.00288 -0.01158 0.00000 0.00000 0.00000 167 4XX 0.00003 0.00011 -0.00051 -0.00156 0.00000 168 4YY 0.00000 0.00015 -0.00042 -0.00456 0.00000 169 4ZZ 0.00008 0.00047 -0.00047 -0.00300 0.00000 170 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 171 4XZ 0.00006 0.00007 0.00000 0.00000 0.00000 172 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00014 0.00000 -0.00001 0.00000 177 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 178 3S 0.00001 0.00029 -0.00002 0.00039 0.00000 179 3PX 0.00002 0.00085 0.00000 0.00000 0.00005 180 3PY 0.00003 0.00122 0.00002 -0.00063 0.00000 181 3PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00023 189 2S 0.00000 0.00008 0.00006 -0.00107 -0.00553 161 162 163 164 165 161 2PY 0.66559 162 2PZ 0.00000 0.71655 163 3S 0.00000 0.00000 0.75619 164 3PX 0.00000 0.00000 0.00000 0.26575 165 3PY 0.21181 0.00000 0.00000 0.00000 0.26980 166 3PZ 0.00000 0.23213 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 168 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 169 4ZZ 0.00000 0.00000 -0.00452 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00002 174 2S -0.00001 0.00000 0.00039 0.00000 -0.00063 175 2PX 0.00000 0.00000 0.00000 0.00005 0.00000 176 2PY -0.00009 0.00000 -0.00113 0.00000 -0.00629 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00113 0.00000 0.00661 0.00000 -0.00516 179 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 180 3PY -0.00629 0.00000 -0.00515 0.00000 -0.02517 181 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00006 183 4YY 0.00001 0.00000 -0.00029 0.00000 0.00002 184 4ZZ 0.00000 0.00000 0.00002 0.00000 -0.00005 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 0.00003 -0.00164 -0.00522 -0.00040 189 2S -0.00102 0.00091 -0.00219 -0.02178 -0.00267 166 167 168 169 170 166 3PZ 0.30854 167 4XX 0.00000 0.00104 168 4YY 0.00000 -0.00011 0.00294 169 4ZZ 0.00000 0.00001 -0.00008 0.00079 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 177 2PZ 0.00014 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00002 -0.00029 0.00002 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 -0.00006 0.00002 -0.00005 0.00000 181 3PZ 0.00162 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00076 0.00010 0.00000 -0.00001 0.00003 189 2S 0.00433 0.00072 -0.00028 -0.00023 -0.00009 171 172 173 174 175 171 4XZ 0.00045 172 4YZ 0.00000 0.00151 173 22 O 1S 0.00000 0.00000 2.07557 174 2S 0.00000 0.00000 -0.04159 0.50359 175 2PX 0.00000 0.00000 0.00000 0.00000 0.64787 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.04102 0.45247 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.20359 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00051 -0.00156 0.00000 183 4YY 0.00000 0.00000 -0.00042 -0.00456 0.00000 184 4ZZ 0.00000 0.00000 -0.00047 -0.00300 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00000 0.00000 -0.00005 -0.00023 189 2S 0.00002 0.00001 0.00006 -0.00107 -0.00553 176 177 178 179 180 176 2PY 0.66557 177 2PZ 0.00000 0.71657 178 3S 0.00000 0.00000 0.75619 179 3PX 0.00000 0.00000 0.00000 0.26574 180 3PY 0.21180 0.00000 0.00000 0.00000 0.26979 181 3PZ 0.00000 0.23215 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00452 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 0.00003 -0.00164 -0.00522 -0.00040 189 2S -0.00102 0.00091 -0.00219 -0.02178 -0.00267 181 182 183 184 185 181 3PZ 0.30856 182 4XX 0.00000 0.00104 183 4YY 0.00000 -0.00011 0.00294 184 4ZZ 0.00000 0.00001 -0.00008 0.00079 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00076 0.00010 0.00000 -0.00001 0.00003 189 2S 0.00433 0.00072 -0.00028 -0.00023 -0.00009 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00000 0.00151 188 23 H 1S 0.00001 0.00000 0.22350 189 2S 0.00002 0.00001 0.11454 0.16576 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64893 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50003 7 3PX 0.32199 8 3PY 0.20203 9 3PZ 0.30108 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64894 19 2PY 0.74795 20 2PZ 0.68316 21 3S 0.50003 22 3PX 0.32198 23 3PY 0.20204 24 3PZ 0.30108 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72534 35 2PZ 0.68246 36 3S 0.59622 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25792 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68461 50 2PZ 0.69614 51 3S 0.58932 52 3PX 0.33283 53 3PY 0.27009 54 3PZ 0.28726 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72499 64 2PY 0.68461 65 2PZ 0.69614 66 3S 0.58933 67 3PX 0.33283 68 3PY 0.27010 69 3PZ 0.28726 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00716 74 4XZ 0.00969 75 4YZ 0.00762 76 6 C 1S 1.99262 77 2S 0.70383 78 2PX 0.61234 79 2PY 0.72535 80 2PZ 0.68247 81 3S 0.59620 82 3PX 0.32770 83 3PY 0.24310 84 3PZ 0.25792 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53199 98 2S 0.32149 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32410 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75708 111 2PZ 0.65430 112 3S 0.49497 113 3PX 0.25387 114 3PY 0.17399 115 3PZ 0.26760 116 4XX -0.00743 117 4YY 0.00526 118 4ZZ -0.00002 119 4XY 0.01112 120 4XZ 0.01090 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59316 125 2PY 0.75709 126 2PZ 0.65429 127 3S 0.49499 128 3PX 0.25387 129 3PY 0.17400 130 3PZ 0.26760 131 4XX -0.00742 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70993 139 2PX 0.72993 140 2PY 0.53053 141 2PZ 0.72498 142 3S 0.45538 143 3PX 0.24757 144 3PY 0.09851 145 3PZ 0.23709 146 4XX 0.01406 147 4YY 0.00334 148 4ZZ 0.01373 149 4XY 0.01769 150 4XZ 0.00681 151 4YZ 0.01935 152 18 H 1S 0.52971 153 2S 0.30213 154 19 H 1S 0.54160 155 2S 0.31779 156 20 H 1S 0.52971 157 2S 0.30213 158 21 O 1S 1.99234 159 2S 0.89932 160 2PX 0.93693 161 2PY 0.96353 162 2PZ 1.01239 163 3S 1.00628 164 3PX 0.52120 165 3PY 0.55963 166 3PZ 0.56884 167 4XX 0.00128 168 4YY -0.00122 169 4ZZ -0.00485 170 4XY 0.00766 171 4XZ 0.00371 172 4YZ 0.00695 173 22 O 1S 1.99234 174 2S 0.89932 175 2PX 0.93692 176 2PY 0.96351 177 2PZ 1.01242 178 3S 1.00629 179 3PX 0.52120 180 3PY 0.55961 181 3PZ 0.56887 182 4XX 0.00128 183 4YY -0.00122 184 4ZZ -0.00485 185 4XY 0.00766 186 4XZ 0.00371 187 4YZ 0.00695 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906245 0.509961 -0.043948 -0.031230 -0.023525 0.553385 2 C 0.509961 4.906305 0.553353 -0.023523 -0.031229 -0.043952 3 C -0.043948 0.553353 4.999306 0.374480 -0.033026 -0.022705 4 C -0.031230 -0.023523 0.374480 5.060550 0.333676 -0.033027 5 C -0.023525 -0.031229 -0.033026 0.333676 5.060544 0.374486 6 C 0.553385 -0.043952 -0.022705 -0.033027 0.374486 4.999279 7 H 0.367131 -0.051750 0.006076 -0.000156 0.005698 -0.052127 8 H -0.051748 0.367132 -0.052127 0.005698 -0.000156 0.006076 9 H 0.007379 -0.042416 0.361915 -0.051197 0.005215 0.000137 10 H 0.001073 0.003494 -0.033808 0.352752 -0.027674 0.001389 11 H 0.003494 0.001073 0.001388 -0.027673 0.352750 -0.033807 12 H -0.042416 0.007379 0.000137 0.005215 -0.051198 0.361915 13 H -0.005866 0.001688 0.002384 -0.034064 0.375828 -0.039441 14 H 0.001689 -0.005868 -0.039440 0.375827 -0.034062 0.002383 15 C -0.016893 -0.022841 -0.006325 -0.014421 -0.004120 0.109690 16 C -0.022836 -0.016912 0.109713 -0.004127 -0.014417 -0.006324 17 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 18 H 0.002108 -0.004215 -0.018646 0.000462 0.000286 0.001042 19 H -0.000061 -0.000061 0.000713 0.000522 0.000522 0.000713 20 H -0.004215 0.002108 0.001041 0.000286 0.000461 -0.018636 21 O 0.000580 0.000474 -0.000388 0.000321 -0.004492 -0.010799 22 O 0.000474 0.000580 -0.010802 -0.004491 0.000320 -0.000388 23 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 7 8 9 10 11 12 1 C 0.367131 -0.051748 0.007379 0.001073 0.003494 -0.042416 2 C -0.051750 0.367132 -0.042416 0.003494 0.001073 0.007379 3 C 0.006076 -0.052127 0.361915 -0.033808 0.001388 0.000137 4 C -0.000156 0.005698 -0.051197 0.352752 -0.027673 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.352750 -0.051198 6 C -0.052127 0.006076 0.000137 0.001389 -0.033807 0.361915 7 H 0.624218 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624215 -0.007993 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007993 0.613630 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605942 -0.012410 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012410 0.605945 -0.000666 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000666 0.613630 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042574 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042572 0.004406 -0.000112 15 C 0.000631 -0.000074 0.001100 0.000554 -0.010502 -0.008906 16 C -0.000074 0.000631 -0.008909 -0.010499 0.000554 0.001100 17 C 0.000000 0.000000 -0.000038 -0.000290 -0.000290 -0.000038 18 H 0.000020 0.000298 -0.000380 0.000522 -0.000050 -0.000034 19 H 0.000000 0.000000 0.000009 -0.001798 -0.001799 0.000009 20 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000380 21 O -0.000014 0.000001 -0.000011 0.000123 0.013072 0.000524 22 O 0.000001 -0.000014 0.000524 0.013069 0.000123 -0.000011 23 H 0.000000 0.000000 0.000000 0.000258 0.000258 0.000000 13 14 15 16 17 18 1 C -0.005866 0.001689 -0.016893 -0.022836 -0.000126 0.002108 2 C 0.001688 -0.005868 -0.022841 -0.016912 -0.000126 -0.004215 3 C 0.002384 -0.039440 -0.006325 0.109713 0.000261 -0.018646 4 C -0.034064 0.375827 -0.014421 -0.004127 -0.000444 0.000462 5 C 0.375828 -0.034062 -0.004120 -0.014417 -0.000445 0.000286 6 C -0.039441 0.002383 0.109690 -0.006324 0.000261 0.001042 7 H -0.000050 -0.000001 0.000631 -0.000074 0.000000 0.000020 8 H -0.000001 -0.000050 -0.000074 0.000631 0.000000 0.000298 9 H -0.000112 -0.000656 0.001100 -0.008909 -0.000038 -0.000380 10 H 0.004405 -0.042572 0.000554 -0.010499 -0.000290 0.000522 11 H -0.042574 0.004406 -0.010502 0.000554 -0.000290 -0.000050 12 H -0.000656 -0.000112 -0.008906 0.001100 -0.000038 -0.000034 13 H 0.602108 -0.012450 0.002064 0.000341 -0.000014 0.000003 14 H -0.012450 0.602105 0.000341 0.002065 -0.000014 -0.000059 15 C 0.002064 0.000341 4.923699 0.490185 -0.058170 -0.042181 16 C 0.000341 0.002065 0.490185 4.923723 -0.058171 0.381023 17 C -0.000014 -0.000014 -0.058170 -0.058171 4.669088 0.005648 18 H 0.000003 -0.000059 -0.042181 0.381023 0.005648 0.540731 19 H 0.000088 0.000088 0.004885 0.004884 0.360630 -0.000394 20 H -0.000059 0.000003 0.381023 -0.042182 0.005649 -0.000192 21 O 0.000029 -0.000028 0.230634 -0.039161 0.255629 0.002500 22 O -0.000028 0.000029 -0.039161 0.230623 0.255638 -0.036734 23 H -0.000002 -0.000002 0.003980 0.003981 0.366199 0.000082 19 20 21 22 23 1 C -0.000061 -0.004215 0.000580 0.000474 0.000006 2 C -0.000061 0.002108 0.000474 0.000580 0.000006 3 C 0.000713 0.001041 -0.000388 -0.010802 -0.000074 4 C 0.000522 0.000286 0.000321 -0.004491 0.000065 5 C 0.000522 0.000461 -0.004492 0.000320 0.000065 6 C 0.000713 -0.018636 -0.010799 -0.000388 -0.000074 7 H 0.000000 0.000298 -0.000014 0.000001 0.000000 8 H 0.000000 0.000020 0.000001 -0.000014 0.000000 9 H 0.000009 -0.000034 -0.000011 0.000524 0.000000 10 H -0.001798 -0.000050 0.000123 0.013069 0.000258 11 H -0.001799 0.000522 0.013072 0.000123 0.000258 12 H 0.000009 -0.000380 0.000524 -0.000011 0.000000 13 H 0.000088 -0.000059 0.000029 -0.000028 -0.000002 14 H 0.000088 0.000003 -0.000028 0.000029 -0.000002 15 C 0.004885 0.381023 0.230634 -0.039161 0.003980 16 C 0.004884 -0.042182 -0.039161 0.230623 0.003981 17 C 0.360630 0.005649 0.255629 0.255638 0.366199 18 H -0.000394 -0.000192 0.002500 -0.036734 0.000082 19 H 0.665393 -0.000393 -0.050902 -0.050903 -0.072749 20 H -0.000393 0.540717 -0.036733 0.002500 0.000082 21 O -0.050902 -0.036733 8.190587 -0.042473 -0.035478 22 O -0.050903 0.002500 -0.042473 8.190608 -0.035479 23 H -0.072749 0.000082 -0.035478 -0.035479 0.618342 Mulliken charges: 1 1 C -0.110660 2 C -0.110662 3 C -0.149480 4 C -0.285499 5 C -0.285508 6 C -0.149476 7 H 0.115826 8 H 0.115826 9 H 0.122808 10 H 0.146522 11 H 0.146524 12 H 0.122805 13 H 0.146376 14 H 0.146377 15 C 0.074805 16 C 0.074789 17 C 0.199162 18 H 0.168160 19 H 0.140605 20 H 0.168164 21 O -0.473993 22 O -0.474006 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005166 2 C 0.005164 3 C -0.026672 4 C 0.007400 5 C 0.007393 6 C -0.026671 15 C 0.242970 16 C 0.242950 17 C 0.490300 21 O -0.473993 22 O -0.474006 APT charges: 1 1 C -0.099144 2 C -0.099238 3 C 0.123550 4 C 0.068951 5 C 0.068952 6 C 0.123491 7 H 0.001909 8 H 0.001914 9 H -0.027095 10 H -0.021302 11 H -0.021301 12 H -0.027098 13 H -0.041903 14 H -0.041900 15 C 0.345809 16 C 0.345751 17 C 0.788443 18 H 0.008117 19 H -0.070682 20 H 0.008128 21 O -0.678508 22 O -0.678452 23 H -0.078394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097235 2 C -0.097324 3 C 0.096455 4 C 0.005749 5 C 0.005749 6 C 0.096393 15 C 0.353937 16 C 0.353869 17 C 0.639367 21 O -0.678508 22 O -0.678452 Electronic spatial extent (au): = 1462.9380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0003 XZ= -2.5913 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0003 XZ= -2.5913 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3445 YYY= -0.0009 ZZZ= -4.5866 XYY= 4.5874 XXY= 0.0013 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0005 YYZ= -4.6289 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4004 YYYY= -454.0310 ZZZZ= -400.8080 XXXY= -0.0033 XXXZ= -25.2339 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= 1.4102 ZZZY= -0.0020 XXYY= -270.3243 XXZZ= -230.4654 YYZZ= -137.0201 XXYZ= 0.0021 YYXZ= -2.4751 ZZXY= 0.0005 N-N= 6.505225327424D+02 E-N=-2.466013635152D+03 KE= 4.958562832791D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026232 2 O -19.176829 29.026277 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889969 7 O -10.186413 15.884548 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169361 15.876088 11 O -10.168859 15.885790 12 O -1.107125 2.296509 13 O -1.013172 2.785700 14 O -0.829084 1.400509 15 O -0.765898 1.721632 16 O -0.733689 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895178 19 O -0.614509 1.756401 20 O -0.603976 1.457282 21 O -0.584675 1.408519 22 O -0.532357 1.336066 23 O -0.511506 1.178769 24 O -0.494175 0.996075 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142211 28 O -0.441062 1.574498 29 O -0.405576 1.357474 30 O -0.397902 1.212946 31 O -0.389630 1.719081 32 O -0.384144 1.292311 33 O -0.373262 1.574616 34 O -0.355249 2.367377 35 O -0.348812 1.413687 36 O -0.328576 1.796841 37 O -0.319424 1.469865 38 O -0.317079 1.391343 39 O -0.286252 1.368572 40 O -0.198000 1.279610 41 O -0.185602 1.798685 42 V -0.006976 1.479624 43 V 0.010181 1.673664 44 V 0.083769 0.939867 45 V 0.112318 0.984330 46 V 0.119120 1.771752 47 V 0.122465 1.841679 48 V 0.123158 1.000070 49 V 0.135169 1.073543 50 V 0.144246 1.535755 51 V 0.145263 1.041256 52 V 0.163925 1.653018 53 V 0.171448 1.388964 54 V 0.177644 1.367543 55 V 0.192704 1.270968 56 V 0.197719 2.353036 57 V 0.203004 1.219676 58 V 0.228813 1.314950 59 V 0.236115 1.143401 60 V 0.242695 1.411899 61 V 0.249130 1.439857 62 V 0.304401 1.683434 63 V 0.313613 1.479601 64 V 0.326623 1.752519 65 V 0.370110 2.525413 66 V 0.432155 1.929601 67 V 0.473978 1.814192 68 V 0.477943 1.842594 69 V 0.491399 1.615896 70 V 0.508271 2.036049 71 V 0.523157 2.095919 72 V 0.546506 2.522762 73 V 0.547872 1.755642 74 V 0.548669 2.108021 75 V 0.568897 2.371412 76 V 0.579354 2.171798 77 V 0.607446 2.323647 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359074 81 V 0.663102 2.521630 82 V 0.678638 2.532028 83 V 0.712839 2.399739 84 V 0.722949 2.418598 85 V 0.740950 2.512555 86 V 0.751917 2.579598 87 V 0.775338 2.173981 88 V 0.795756 2.393424 89 V 0.798761 2.614822 90 V 0.810661 2.533637 91 V 0.828479 2.500894 92 V 0.841991 2.285379 93 V 0.854436 2.766171 94 V 0.864519 2.706298 95 V 0.880619 2.597233 96 V 0.884471 2.488857 97 V 0.885196 2.711273 98 V 0.887091 2.867975 99 V 0.898057 2.577375 100 V 0.913801 2.700590 101 V 0.937174 2.656082 102 V 0.940277 2.589277 103 V 0.951221 2.714823 104 V 1.007968 2.256232 105 V 1.014398 2.335447 106 V 1.022973 2.836242 107 V 1.027190 2.465832 108 V 1.092044 3.076263 109 V 1.099175 2.655386 110 V 1.114142 2.822272 111 V 1.149189 2.615958 112 V 1.151809 2.999929 113 V 1.189378 2.470827 114 V 1.204063 2.547913 115 V 1.251299 2.394840 116 V 1.264444 2.522744 117 V 1.367270 2.620181 118 V 1.370432 2.851950 119 V 1.398344 2.557560 120 V 1.427158 2.655785 121 V 1.432169 2.569786 122 V 1.438608 2.643348 123 V 1.475732 2.604467 124 V 1.492054 2.727515 125 V 1.526436 2.731790 126 V 1.585309 2.729161 127 V 1.639972 2.848226 128 V 1.661073 2.867750 129 V 1.720400 2.847927 130 V 1.723417 2.955680 131 V 1.758448 2.889984 132 V 1.770896 3.084123 133 V 1.794201 3.089679 134 V 1.859995 3.080298 135 V 1.877739 3.223169 136 V 1.885290 3.368957 137 V 1.908434 3.243741 138 V 1.935588 3.247647 139 V 1.958243 3.420415 140 V 1.976491 3.549537 141 V 1.978279 3.713534 142 V 1.981006 3.536315 143 V 2.000548 3.502650 144 V 2.019344 3.666131 145 V 2.041527 3.521298 146 V 2.088854 3.490859 147 V 2.120259 3.689686 148 V 2.140780 3.517666 149 V 2.160265 3.640904 150 V 2.230027 3.505795 151 V 2.254890 3.549558 152 V 2.262095 3.557702 153 V 2.279786 3.600076 154 V 2.291937 3.680203 155 V 2.309521 3.817466 156 V 2.318514 3.601860 157 V 2.371179 3.779060 158 V 2.401491 3.844871 159 V 2.434364 3.875191 160 V 2.448044 3.771076 161 V 2.451422 3.854450 162 V 2.484059 3.927441 163 V 2.522273 3.909369 164 V 2.545402 4.007239 165 V 2.598868 4.362493 166 V 2.627360 4.427670 167 V 2.645162 4.262086 168 V 2.675716 4.223322 169 V 2.692961 4.304410 170 V 2.694418 4.369139 171 V 2.736161 4.291609 172 V 2.765832 4.302918 173 V 2.803847 4.577469 174 V 2.866821 4.485871 175 V 2.879867 4.651795 176 V 2.944551 4.768068 177 V 3.105787 4.916534 178 V 3.131138 4.838642 179 V 4.006178 10.862382 180 V 4.105671 10.794412 181 V 4.127679 10.147675 182 V 4.252013 10.394788 183 V 4.268110 10.249955 184 V 4.362040 10.479329 185 V 4.370216 10.258817 186 V 4.448550 10.340453 187 V 4.489380 10.367804 188 V 4.649641 10.705346 189 V 4.874503 11.552502 Total kinetic energy from orbitals= 4.958562832791D+02 Exact polarizability: 121.195 -0.001 96.577 -6.400 0.000 86.091 Approx polarizability: 204.024 -0.005 180.115 -8.212 -0.002 127.239 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 --- -528.9599 -6.1491 -0.0005 -0.0003 0.0007 2.3766 Low frequencies --- 12.7621 98.5136 123.2447 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5919525 5.1139836 9.0111295 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 -- -528.9599 98.5080 123.2403 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 2 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 6 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 10 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 11 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 12 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 13 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 14 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 15 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 16 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 18 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 19 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 20 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 21 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 22 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 23 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1220 172.9539 199.8689 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 3 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 5 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 6 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 7 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 8 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 9 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 10 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 12 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 15 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 16 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 17 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 18 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 19 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 20 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 21 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 22 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 23 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.3139 278.3912 369.6458 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 7 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 8 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 10 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 11 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 15 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 18 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 19 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 22 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8303 539.4909 592.9272 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 4 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 5 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 6 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 7 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 8 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 9 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 10 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 11 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 14 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 15 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 16 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 19 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 21 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 22 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6487 707.4198 745.6954 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6185 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 3 6 0.02 0.31 0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 5 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 6 6 0.02 -0.31 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 7 1 0.03 0.21 -0.08 0.31 0.03 0.24 0.27 0.07 0.22 8 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 9 1 0.04 0.30 0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 10 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 -0.04 0.07 11 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 0.04 0.07 12 1 0.04 -0.30 0.09 0.39 0.11 0.24 0.20 0.02 0.13 13 1 -0.14 0.11 0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 15 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 16 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 17 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 18 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 19 1 -0.02 0.00 0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 20 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 21 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 22 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 23 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.9373 811.9937 834.9606 Red. masses -- 1.2026 1.8131 1.4820 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7145 0.0035 19.2605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 3 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 5 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 6 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 7 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 8 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 9 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 10 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.01 0.05 11 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 12 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 13 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 14 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 15 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 16 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 18 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 19 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 20 1 -0.37 -0.21 -0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 21 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 22 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1820 855.6423 875.7949 Red. masses -- 2.2422 1.4326 3.2582 Frc consts -- 0.9326 0.6179 1.4724 IR Inten -- 0.0202 0.2021 20.3053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 2 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 3 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 0.11 0.14 -0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 5 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 6 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 7 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 8 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.13 0.01 0.10 9 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 10 1 -0.08 0.41 -0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 11 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 12 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 13 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 16 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 18 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 20 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 23 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8138 948.4738 961.8779 Red. masses -- 2.2220 3.1704 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6390 48.5545 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 5 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 6 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 7 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.10 -0.19 8 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 9 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 10 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 11 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 12 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 13 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 15 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 16 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 18 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 19 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 20 1 0.01 0.11 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 22 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 23 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4817 1006.9239 1012.1113 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8691 19.5921 7.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 5 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 6 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 7 1 0.52 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 8 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 9 1 0.13 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 10 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 11 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 12 1 -0.13 -0.11 0.01 -0.23 -0.01 -0.03 0.49 0.00 0.33 13 1 -0.06 0.07 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 14 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 15 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 16 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 17 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 18 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 19 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 20 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 21 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 22 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2490 1053.6147 1071.0815 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1588 5.9490 97.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 2 6 -0.11 0.11 0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 3 6 0.05 0.13 0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 4 6 0.03 -0.15 -0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 5 6 0.03 0.15 -0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 6 6 0.05 -0.13 0.02 0.07 -0.04 0.05 0.03 0.00 0.04 7 1 0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 8 1 0.03 0.07 0.21 0.00 0.01 0.08 0.05 0.08 0.01 9 1 0.15 0.17 -0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 10 1 0.05 -0.32 -0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 11 1 0.05 0.32 -0.23 0.02 0.13 0.44 0.03 0.10 -0.06 12 1 0.15 -0.17 -0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 13 1 0.03 0.17 -0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 14 1 0.03 -0.17 -0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 15 6 0.01 -0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 16 6 0.01 0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 17 6 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.13 18 1 -0.01 0.13 -0.09 -0.06 0.00 0.03 -0.29 -0.50 0.16 19 1 -0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 20 1 -0.01 -0.13 -0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 21 8 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 22 8 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 23 1 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2409 1111.4626 1158.0951 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6332 0.6262 6.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 6 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 7 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 8 1 0.01 0.01 0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 9 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 10 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 11 1 0.01 0.05 0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 -0.02 0.00 0.02 13 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 14 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 -0.01 0.03 0.02 15 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 16 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 17 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 18 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 19 1 0.00 0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 20 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 21 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 22 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 34 35 36 A A A Frequencies -- 1184.5122 1184.7496 1206.1405 Red. masses -- 1.1413 1.1724 1.8394 Frc consts -- 0.9434 0.9696 1.5766 IR Inten -- 47.1551 0.0194 208.1130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 0.01 0.00 3 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 4 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 5 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 6 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 7 1 -0.17 0.37 0.15 -0.17 0.37 0.15 0.10 -0.23 -0.09 8 1 -0.18 -0.38 0.16 0.16 0.35 -0.14 0.10 0.23 -0.09 9 1 0.19 0.02 -0.37 -0.29 -0.05 0.45 -0.10 0.00 0.18 10 1 -0.06 0.29 0.19 0.01 -0.05 -0.03 -0.02 0.01 0.02 11 1 -0.06 -0.28 0.19 -0.01 -0.07 0.04 -0.02 -0.01 0.02 12 1 0.18 -0.02 -0.36 0.30 -0.05 -0.46 -0.10 0.00 0.18 13 1 0.02 0.03 -0.05 -0.01 -0.10 0.04 0.07 0.27 -0.20 14 1 0.02 -0.02 -0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 15 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 16 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 -0.06 18 1 0.00 0.03 -0.05 0.00 0.00 0.00 0.31 0.31 -0.18 19 1 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 20 1 0.00 -0.03 -0.05 0.00 -0.01 -0.01 0.31 -0.31 -0.18 21 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 0.08 23 1 0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1207.9808 1236.3023 1298.8931 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0852 IR Inten -- 0.0160 22.1223 3.1930 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 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 6 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 8 1 0.00 0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 9 1 -0.01 0.00 0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 10 1 0.00 0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 11 1 0.00 0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 12 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 13 1 0.00 -0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 14 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 0.04 -0.51 -0.21 15 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 16 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 17 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 19 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 20 1 -0.02 0.03 0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 21 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 22 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 23 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2525 1318.6885 1371.3456 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0283 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 5 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 6 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 7 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 8 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 9 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 10 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 11 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 14 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 15 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 19 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 20 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 21 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4336 1453.8151 1464.4725 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0203 4.2182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 3 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 5 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 6 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 7 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 8 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 9 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 10 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 11 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 12 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 13 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 14 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 15 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 16 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 17 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 18 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 19 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 20 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 21 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.7933 1521.1303 1540.2692 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0708 1.3316 6.2180 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 2 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 3 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 4 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 5 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 6 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 7 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 8 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 9 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 10 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 11 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 12 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 13 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 14 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 15 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 19 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5591 1583.0269 1601.6571 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0923 7.1362 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 5 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 6 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 7 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 8 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 9 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 10 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 11 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 14 1 -0.28 -0.09 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 15 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 18 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 19 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 20 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3634 3020.9994 3036.2966 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5675 106.8235 72.4642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 5 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 11 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 14 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2334 3069.1615 3087.4359 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3296 7.6706 35.9466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 -0.06 -0.02 0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 11 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 14 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4980 3159.2631 3171.8909 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9092 5.8049 49.5669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 8 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 9 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 10 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 11 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3185.8105 3290.8774 3307.6179 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7640 0.0867 1.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864881782.119791902.47548 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00002 Z 0.01598 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.3 (Joules/Mol) 121.69725 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.64 1383.93 1384.79 1448.74 1456.20 1470.79 1515.91 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.36 1738.01 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.56 2216.10 2243.85 2277.62 2304.42 4341.31 4346.54 4368.55 4404.43 4415.83 4442.13 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431476D-73 -73.365044 -168.929256 Total V=0 0.691117D+16 15.839552 36.471916 Vib (Bot) 0.913520D-87 -87.039282 -200.415354 Vib (Bot) 1 0.208396D+01 0.318889 0.734269 Vib (Bot) 2 0.165694D+01 0.219308 0.504974 Vib (Bot) 3 0.150678D+01 0.178049 0.409973 Vib (Bot) 4 0.116407D+01 0.065979 0.151922 Vib (Bot) 5 0.997681D+00 -0.001008 -0.002322 Vib (Bot) 6 0.800988D+00 -0.096374 -0.221909 Vib (Bot) 7 0.691202D+00 -0.160395 -0.369323 Vib (Bot) 8 0.492642D+00 -0.307468 -0.707972 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293816D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598935 -1.379098 Vib (V=0) 0.146323D+03 2.165313 4.985818 Vib (V=0) 1 0.264310D+01 0.422114 0.971953 Vib (V=0) 2 0.223074D+01 0.348449 0.802333 Vib (V=0) 3 0.208757D+01 0.319641 0.736001 Vib (V=0) 4 0.176691D+01 0.247214 0.569231 Vib (V=0) 5 0.161596D+01 0.208431 0.479929 Vib (V=0) 6 0.144424D+01 0.159638 0.367581 Vib (V=0) 7 0.135309D+01 0.131326 0.302390 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640707D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004254 0.000012241 -0.000004320 2 6 0.000000081 -0.000011929 -0.000003317 3 6 0.000010166 -0.000009866 -0.000001506 4 6 -0.000007115 0.000006052 0.000011223 5 6 -0.000007095 -0.000005810 0.000013141 6 6 0.000015926 0.000008584 -0.000003250 7 1 0.000000023 0.000001012 -0.000000857 8 1 0.000000271 -0.000000794 -0.000001152 9 1 -0.000001947 0.000000329 -0.000004346 10 1 0.000010036 0.000005546 -0.000009136 11 1 0.000009056 -0.000005222 -0.000009853 12 1 -0.000003620 -0.000000477 -0.000003269 13 1 0.000003615 0.000001511 0.000001102 14 1 0.000003566 -0.000001253 0.000001305 15 6 -0.000007271 -0.000032226 0.000016538 16 6 0.000001096 0.000031062 0.000014220 17 6 -0.000046543 0.000000338 -0.000040502 18 1 0.000001765 0.000002086 -0.000000917 19 1 -0.000010380 -0.000000006 -0.000004112 20 1 0.000003973 -0.000001819 -0.000002769 21 8 0.000015481 0.000053772 0.000017190 22 8 0.000014250 -0.000053496 0.000018045 23 1 -0.000001079 0.000000365 -0.000003455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053772 RMS 0.000014835 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045529 RMS 0.000006270 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18739 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41738 0.43944 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.56543 -0.56534 -0.16958 0.16958 0.14496 D83 D73 D75 R19 D11 1 -0.14495 -0.11838 0.11838 0.11437 -0.11052 Angle between quadratic step and forces= 82.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027436 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62033 0.00001 0.00000 -0.00003 -0.00003 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62035 0.00000 0.00000 -0.00005 -0.00005 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37545 -0.00001 0.00000 0.00045 0.00045 4.37589 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R11 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R12 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R13 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37581 -0.00001 0.00000 0.00009 0.00009 4.37590 R17 4.44358 -0.00001 0.00000 -0.00242 -0.00242 4.44116 R18 4.44363 0.00000 0.00000 -0.00247 -0.00247 4.44115 R19 2.62524 0.00001 0.00000 0.00001 0.00001 2.62525 R20 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R21 2.63221 -0.00002 0.00000 -0.00001 -0.00001 2.63220 R22 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R23 2.63225 -0.00002 0.00000 -0.00005 -0.00005 2.63220 R24 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R25 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R26 2.69196 -0.00005 0.00000 -0.00017 -0.00017 2.69179 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06742 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.09866 0.00000 0.00000 0.00012 0.00012 2.09878 A8 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A9 1.72740 0.00000 0.00000 -0.00007 -0.00007 1.72734 A10 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A11 1.63595 0.00000 0.00000 -0.00016 -0.00016 1.63579 A12 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A15 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A16 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A17 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A18 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A23 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A24 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A25 2.09870 0.00000 0.00000 0.00008 0.00008 2.09878 A26 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08081 A27 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63586 0.00000 0.00000 -0.00008 -0.00008 1.63578 A30 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 2.15584 -0.00001 0.00000 -0.00017 -0.00017 2.15568 A32 2.15585 -0.00001 0.00000 -0.00017 -0.00017 2.15568 A33 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A34 1.54410 0.00000 0.00000 0.00003 0.00003 1.54413 A35 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A36 2.21848 0.00000 0.00000 0.00005 0.00005 2.21853 A37 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A38 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A39 1.86435 0.00000 0.00000 -0.00006 -0.00006 1.86430 A40 1.54423 0.00000 0.00000 -0.00010 -0.00010 1.54414 A41 1.86556 0.00001 0.00000 0.00001 0.00001 1.86557 A42 2.21842 0.00000 0.00000 0.00012 0.00012 2.21853 A43 1.90231 -0.00001 0.00000 -0.00003 -0.00003 1.90228 A44 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A45 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A46 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A47 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A48 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A49 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.05484 0.00001 0.00000 0.00069 0.00069 1.05553 A52 1.82355 0.00000 0.00000 0.00044 0.00044 1.82398 A53 1.82352 0.00000 0.00000 0.00046 0.00046 1.82398 A54 1.86546 0.00001 0.00000 -0.00001 -0.00002 1.86544 A55 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D3 -2.90001 0.00000 0.00000 -0.00001 -0.00001 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60104 0.00000 0.00000 -0.00012 -0.00012 0.60092 D6 -2.99628 0.00000 0.00000 -0.00002 -0.00002 -2.99630 D7 -1.13878 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D8 -2.78334 0.00000 0.00000 -0.00016 -0.00016 -2.78350 D9 -0.09748 0.00000 0.00000 -0.00006 -0.00006 -0.09754 D10 1.76002 0.00000 0.00000 -0.00009 -0.00009 1.75993 D11 -0.60116 0.00000 0.00000 0.00023 0.00023 -0.60093 D12 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D13 1.13880 0.00000 0.00000 0.00003 0.00003 1.13883 D14 2.78328 0.00000 0.00000 0.00022 0.00022 2.78350 D15 0.09759 0.00000 0.00000 -0.00005 -0.00005 0.09754 D16 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D17 0.56945 0.00000 0.00000 -0.00024 -0.00024 0.56921 D18 2.75033 0.00000 0.00000 -0.00029 -0.00029 2.75004 D19 -1.53568 0.00000 0.00000 -0.00029 -0.00029 -1.53597 D20 -3.01201 0.00000 0.00000 0.00000 0.00000 -3.01200 D21 -0.83113 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D22 1.16605 0.00000 0.00000 -0.00004 -0.00004 1.16600 D23 -1.22209 0.00000 0.00000 -0.00009 -0.00009 -1.22219 D24 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D25 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D26 -0.98652 0.00000 0.00000 0.00001 0.00001 -0.98652 D27 1.25613 0.00000 0.00000 0.00008 0.00008 1.25621 D28 -3.02087 0.00001 0.00000 0.00007 0.00007 -3.02080 D29 1.13266 0.00000 0.00000 0.00008 0.00008 1.13274 D30 -2.90787 0.00000 0.00000 0.00016 0.00016 -2.90771 D31 -0.90169 0.00001 0.00000 0.00014 0.00014 -0.90154 D32 -3.11383 0.00000 0.00000 0.00007 0.00007 -3.11376 D33 -0.87118 0.00000 0.00000 0.00015 0.00015 -0.87103 D34 1.13501 0.00001 0.00000 0.00013 0.00013 1.13514 D35 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D36 2.16004 -0.00001 0.00000 -0.00005 -0.00005 2.15999 D37 -2.08919 0.00000 0.00000 0.00001 0.00001 -2.08919 D38 -2.16021 0.00001 0.00000 0.00021 0.00021 -2.15999 D39 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D40 2.03387 0.00000 0.00000 0.00014 0.00014 2.03401 D41 2.08901 0.00000 0.00000 0.00017 0.00017 2.08918 D42 -2.03405 0.00000 0.00000 0.00003 0.00003 -2.03401 D43 -0.00010 0.00000 0.00000 0.00009 0.00009 0.00000 D44 -1.77062 0.00000 0.00000 -0.00061 -0.00061 -1.77124 D45 0.42101 0.00000 0.00000 -0.00069 -0.00069 0.42032 D46 2.49289 0.00000 0.00000 -0.00065 -0.00065 2.49224 D47 -0.56930 0.00000 0.00000 0.00009 0.00009 -0.56921 D48 3.01199 0.00000 0.00000 0.00001 0.00001 3.01200 D49 1.22212 0.00000 0.00000 0.00007 0.00007 1.22219 D50 -2.75017 0.00000 0.00000 0.00014 0.00014 -2.75003 D51 0.83112 0.00000 0.00000 0.00006 0.00006 0.83118 D52 -0.95875 0.00000 0.00000 0.00012 0.00012 -0.95864 D53 1.53584 0.00000 0.00000 0.00014 0.00014 1.53598 D54 -1.16606 0.00000 0.00000 0.00006 0.00006 -1.16600 D55 -2.95593 0.00000 0.00000 0.00011 0.00011 -2.95581 D56 -0.42087 0.00000 0.00000 0.00055 0.00055 -0.42031 D57 1.77076 0.00000 0.00000 0.00048 0.00048 1.77124 D58 -2.49274 0.00000 0.00000 0.00051 0.00051 -2.49223 D59 0.98649 0.00000 0.00000 0.00003 0.00003 0.98652 D60 -1.25617 0.00000 0.00000 -0.00004 -0.00004 -1.25621 D61 3.02083 -0.00001 0.00000 -0.00003 -0.00003 3.02080 D62 -1.13271 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D63 2.90782 0.00000 0.00000 -0.00011 -0.00011 2.90771 D64 0.90164 -0.00001 0.00000 -0.00010 -0.00010 0.90154 D65 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D66 0.87113 0.00000 0.00000 -0.00010 -0.00010 0.87103 D67 -1.13505 -0.00001 0.00000 -0.00009 -0.00009 -1.13514 D68 -0.45505 0.00000 0.00000 0.00062 0.00062 -0.45443 D69 1.26672 0.00000 0.00000 0.00105 0.00105 1.26777 D70 0.45498 0.00000 0.00000 -0.00056 -0.00056 0.45443 D71 -1.26683 0.00000 0.00000 -0.00094 -0.00094 -1.26777 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 -1.76589 0.00000 0.00000 0.00011 0.00011 -1.76578 D74 2.00981 0.00001 0.00000 -0.00005 -0.00005 2.00976 D75 1.76572 0.00000 0.00000 0.00007 0.00007 1.76578 D76 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D77 -2.50768 0.00000 0.00000 0.00003 0.00003 -2.50765 D78 -2.00974 -0.00001 0.00000 -0.00002 -0.00002 -2.00976 D79 2.50754 0.00000 0.00000 0.00011 0.00011 2.50764 D80 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D81 -1.91049 0.00000 0.00000 0.00049 0.00049 -1.91000 D82 0.09844 0.00000 0.00000 0.00049 0.00049 0.09893 D83 2.69535 -0.00001 0.00000 0.00045 0.00045 2.69580 D84 1.91049 0.00000 0.00000 -0.00048 -0.00048 1.91001 D85 -0.09852 0.00000 0.00000 -0.00041 -0.00041 -0.09893 D86 -2.69521 0.00001 0.00000 -0.00058 -0.00058 -2.69580 D87 -1.57603 -0.00001 0.00000 -0.00043 -0.00043 -1.57646 D88 -0.48275 0.00000 0.00000 0.00043 0.00043 -0.48232 D89 0.48276 0.00000 0.00000 -0.00044 -0.00044 0.48232 D90 1.57604 0.00001 0.00000 0.00042 0.00042 1.57646 D91 2.59497 0.00000 0.00000 -0.00045 -0.00045 2.59452 D92 -2.59494 0.00000 0.00000 0.00042 0.00042 -2.59452 D93 1.92796 0.00000 0.00000 -0.00076 -0.00076 1.92720 D94 -0.15765 0.00000 0.00000 -0.00074 -0.00074 -0.15839 D95 -2.24017 0.00000 0.00000 -0.00074 -0.00074 -2.24092 D96 -1.92792 0.00000 0.00000 0.00072 0.00072 -1.92720 D97 0.15768 0.00000 0.00000 0.00071 0.00071 0.15839 D98 2.24020 0.00000 0.00000 0.00072 0.00072 2.24092 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002196 0.001800 NO RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.840659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C9H12O2|HJK114|29- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.1182766829,-0.7045983188,-0. 6566241867|C,-2.1184913504,0.7031573777,-0.6574631382|C,-1.1762191052, 1.3643950952,0.1155984479|C,-0.7296330126,0.7798023237,1.4401336857|C, -0.7293684907,-0.7783555745,1.4410555946|C,-1.1758636654,-1.3646549197 ,0.1172543369|H,-2.6837730946,-1.2456467533,-1.4128490115|H,-2.6841522 934,1.2431351506,-1.4143282696|H,-1.0740864727,2.4445253571,0.02094586 05|H,0.2531500574,1.1845449414,1.705697507|H,0.2535757791,-1.182453365 6,1.7070148576|H,-1.0733686151,-2.4448580758,0.0238412389|H,-1.4188600 217,-1.1408283409,2.2161557498|H,-1.4193210251,1.1429588389,2.21473653 15|C,0.7399121151,-0.695030759,-0.9977872897|C,0.7396185381,0.69418619 97,-0.9985834759|C,2.4318859525,0.0006713171,0.3345830112|H,0.45959773 21,1.3435702553,-1.8112375949|H,2.2650670501,0.0012729274,1.4205034239 |H,0.4600243935,-1.3455144289,-1.8096011484|O,1.8233442014,-1.14778148 55,-0.2485317785|O,1.8229269398,1.1482092069,-0.249881468|H,3.50850307 07,0.000735031,0.118941116||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .488669|RMSD=8.921e-009|RMSF=1.483e-005|ZeroPoint=0.1939369|Thermal=0. 2032577|Dipole=0.1114311,-0.0000841,-0.1023619|DipoleDeriv=-0.2339146, -0.0747219,0.1495831,0.0497017,-0.0181534,0.0026654,0.1071783,0.235533 5,-0.0453639,-0.2341154,0.0748351,0.1495236,-0.0496059,-0.0185146,-0.0 026646,0.1073024,-0.2355756,-0.0450852,0.0975712,-0.0808967,-0.0372188 ,0.010083,0.1299686,-0.0107846,-0.0895321,0.1466491,0.1431103,0.151272 3,0.068273,0.0080537,-0.008259,-0.0195244,0.0220039,-0.0352951,0.02541 7,0.0751058,0.1512823,-0.0681999,0.0081358,0.0082788,-0.0196007,-0.021 89,-0.0353415,-0.0253163,0.0751742,0.0974036,0.0808499,-0.0372821,-0.0 103091,0.1298144,0.0108327,-0.0894149,-0.1466236,0.1432562,0.0303886,- 0.030811,-0.0776211,-0.0583433,0.0070516,-0.0579444,-0.1393243,-0.0862 886,-0.0317119,0.0303744,0.0307122,-0.077675,0.0581756,0.0072513,0.057 8692,-0.1394205,0.0862045,-0.0318835,0.0528248,0.0265649,-0.0130442,0. 0004482,-0.1443084,0.0198458,-0.0005841,-0.0041915,0.0101981,-0.082648 9,-0.0863289,-0.1035773,-0.0425549,-0.0027069,-0.0044538,-0.0326019,-0 .0102849,0.0214489,-0.0826944,0.086182,-0.1036757,0.0424965,-0.0026448 ,0.004433,-0.0326394,0.0102953,0.0214372,0.0528205,-0.026506,-0.013011 8,-0.0003934,-0.1443329,-0.0196703,-0.000583,0.0043557,0.0102188,-0.02 67316,-0.0517253,0.0928882,-0.0248515,0.0283881,0.01494,0.0970036,0.10 45337,-0.1273641,-0.0267802,0.0518213,0.0928387,0.0249564,0.0282692,-0 .0150885,0.0969987,-0.1046711,-0.1271892,0.7942536,-0.2514189,0.090771 5,-0.5446065,0.1427298,0.0120257,0.4961501,0.0834544,0.100444,0.793783 2,0.2517398,0.0904619,0.5454501,0.1428494,-0.0120405,0.4954818,-0.0833 657,0.1006216,1.0968407,0.0001619,0.1213837,0.0004401,0.5784661,0.0000 623,0.4572298,0.0001502,0.6900208,-0.0513233,-0.022867,-0.0004775,-0.0 117888,0.0721751,0.031552,0.0055863,0.067845,0.0035002,-0.0125113,0.00 00359,0.0655925,-0.0000665,0.0024171,-0.0001021,-0.0858391,-0.0001337, -0.2019512,-0.0513356,0.0228084,-0.0005052,0.0117157,0.0720684,-0.0316 256,0.0056169,-0.0679006,0.0036507,-1.1251421,0.1979949,-0.2063363,0.0 845175,-0.5138691,-0.1378655,-0.6106734,0.0216782,-0.3965127,-1.124841 2,-0.1984459,-0.206192,-0.0854311,-0.5138136,0.1379271,-0.6103869,-0.0 217409,-0.3967005,-0.2967766,-0.0000578,0.0073844,-0.0000536,0.0560199 ,-0.0000272,0.0330882,-0.0000241,0.0055755|Polar=121.588823,0.007299,9 6.5770373,5.196089,-0.006583,85.6978318|PG=C01 [X(C9H12O2)]|NImag=1||0 .41280274,-0.01155391,0.65399036,0.28954810,0.04471510,0.45282151,-0.0 7691910,0.01750307,-0.03528181,0.41280153,-0.01747630,-0.31046922,-0.0 3223638,0.01182000,0.65388081,-0.03527035,0.03247447,-0.10136968,0.289 54044,-0.04488343,0.45291021,0.01735963,-0.07139114,0.02121223,-0.1797 0717,-0.04698752,-0.12171343,0.27380886,-0.01998929,-0.03651009,-0.017 45426,-0.10700735,-0.17043457,-0.07592282,0.14216406,0.66550049,0.0039 0840,-0.01849892,0.00964164,-0.14336268,-0.06438588,-0.18331768,0.2225 6544,0.00604710,0.44673309,-0.00634274,0.00802612,-0.00046182,-0.01192 958,-0.00022173,-0.02633383,-0.07033695,0.00929654,-0.03551103,0.57777 077,0.00464376,-0.00501566,0.00200230,0.00224002,0.01864763,-0.0098441 7,0.00309058,-0.10689399,0.03485362,0.02451578,0.46057678,0.00100376,0 .00211675,0.00173415,-0.00819861,0.00515376,-0.01846860,-0.04769106,0. 04204672,-0.16456626,-0.00739304,0.03855168,0.50052654,-0.01192817,0.0 0018268,-0.02633627,-0.00633910,-0.00802778,-0.00045159,0.00667533,0.0 0975726,0.00460702,-0.07949040,0.00028581,-0.00472326,0.57777242,-0.00 225799,0.01865347,0.00979253,-0.00464292,-0.00502483,-0.00199450,0.005 32868,-0.01656558,0.01510743,-0.00026254,-0.16029712,-0.00531527,-0.02 448709,0.46047082,-0.00819543,-0.00520137,-0.01847293,0.00101054,-0.00 210780,0.00173901,0.00051600,0.02852280,0.00420402,-0.00472633,0.00541 435,-0.07512741,-0.00735488,-0.03850000,0.50062614,-0.17975612,0.04685 176,-0.12180603,0.01733044,0.07142850,0.02111833,-0.05358003,-0.006640 35,-0.00446122,0.00668004,-0.00532180,0.00053197,-0.07034091,-0.003139 26,-0.04768008,0.27391840,0.10684109,-0.17023207,0.07588324,0.02000854 ,-0.03644118,0.01751635,0.00662116,-0.00526284,0.00458374,-0.00974801, -0.01662241,-0.02849758,-0.00933078,-0.10699177,-0.04213160,-0.1420287 9,0.66540406,-0.14351676,0.06433736,-0.18350051,0.00387907,0.01855794, 0.00960043,-0.00447118,-0.00458480,-0.00507434,0.00462404,-0.01508066, 0.00425555,-0.03549663,-0.03493767,-0.16447868,0.22274917,-0.00623990, 0.44676644,-0.12016209,-0.06395821,-0.11008384,0.00259508,-0.00199844, 0.00158420,0.00586500,0.00081572,-0.00290304,-0.00057754,0.00006870,0. 00073892,0.00181336,0.00400357,-0.00098604,-0.00332777,-0.01241885,-0. 01708153,0.11980217,-0.06691196,-0.12585121,-0.09771721,-0.01859431,-0 .01144688,-0.02358904,0.00193366,-0.00565997,0.00146199,0.00026141,-0. 00026251,0.00035515,0.00318525,-0.00087049,0.00069223,0.00760501,0.010 70453,0.01375501,0.07435615,0.13141073,-0.11246377,-0.10133326,-0.1787 2034,0.00050658,0.00448091,0.00196568,-0.00298278,-0.00021350,0.003192 65,0.00061394,0.00080125,-0.00027907,-0.00661188,0.00047368,0.00180020 ,-0.00959722,-0.00962672,-0.00978310,0.12416875,0.10473668,0.18545237, 0.00258861,0.00200370,0.00157527,-0.12020098,0.06383055,-0.11019102,-0 .00332946,0.01239439,-0.01709312,0.00181434,-0.00400391,-0.00098031,-0 .00057735,-0.00006785,0.00073914,0.00586492,-0.00081587,-0.00290135,-0 .00188191,0.00009981,0.00204698,0.11984798,0.01859869,-0.01141792,0.02 360565,0.06678037,-0.12557537,0.09762176,-0.00762013,0.01070093,-0.013 78387,-0.00319258,-0.00087391,-0.00068936,-0.00026072,-0.00026399,-0.0 0035495,-0.00193349,-0.00566209,-0.00145259,-0.00009832,0.00127225,-0. 00046539,-0.07421254,0.13111707,0.00048607,-0.00446472,0.00194270,-0.1 1257768,0.10123779,-0.17895688,-0.00958972,0.00959898,-0.00977627,-0.0 0660760,-0.00047225,0.00180080,0.00061444,-0.00080114,-0.00027781,-0.0 0298010,0.00022315,0.00319413,0.00204712,0.00046387,-0.00058044,0.1242 9034,-0.10463630,0.18570028,-0.00051856,0.00062684,-0.00777725,0.00181 369,-0.02629131,0.00255992,-0.04307985,-0.02423027,-0.00929789,0.00222 651,0.00812444,0.00064105,0.00079693,0.00234522,-0.00108848,0.00029107 ,0.00154135,-0.00070922,0.00033366,-0.00161787,-0.00017810,-0.00203343 ,0.00094529,0.00317629,0.04071937,-0.00305327,0.00053974,-0.00083835,0 .00149884,-0.01109055,0.00303348,-0.03231757,-0.32792912,0.02740464,-0 .00121964,-0.00859618,-0.00144122,0.00056351,0.00071883,0.00158871,0.0 0000975,0.00046986,0.00032460,0.00000956,-0.00064115,0.00017924,0.0005 4748,0.00088097,-0.00105823,0.03351730,0.34651870,-0.00451385,-0.00237 655,0.00246180,0.00014235,-0.01744247,0.00362258,-0.00903690,0.0259891 9,-0.05049536,0.00168693,0.02883501,-0.00009676,-0.00214331,-0.0011485 0,-0.00536315,-0.00120042,-0.00140200,-0.00078086,-0.00021010,-0.00074 189,0.00021896,0.00254325,-0.00022136,-0.00130596,0.01036901,-0.029283 24,0.05161814,0.00016611,0.00058437,0.00039260,-0.00035848,0.00223793, -0.00106250,-0.00731231,-0.00285523,-0.00348098,-0.26140830,-0.0851311 7,-0.05502261,0.00360286,0.00196362,0.00206354,0.00030681,0.00061513,0 .00011099,-0.00002798,-0.00008100,0.00002260,0.00017776,-0.00040234,-0 .00064799,0.00041315,0.00026128,-0.00035338,0.28520813,0.00071477,-0.0 0114945,0.00016334,0.00069275,0.00102564,0.00327604,0.01134006,0.00635 426,0.00004386,-0.08428093,-0.08505127,-0.02157334,-0.02594998,-0.0113 2683,-0.00663603,-0.00068098,-0.00326403,0.00191307,0.00005898,0.00011 364,-0.00011755,0.00004467,0.00028856,0.00060181,0.00003016,0.00036895 ,-0.00061363,0.08884331,0.09235771,0.00027782,0.00088661,0.00032954,-0 .00242577,0.00391235,-0.00372029,-0.02813344,-0.01254928,-0.01058832,- 0.05102395,-0.02208855,-0.06065443,-0.00018230,0.00080570,-0.00066144, 0.00069929,-0.00082643,-0.00042511,-0.00004284,-0.00007786,0.00007054, -0.00043096,-0.00090531,-0.00158622,0.00091899,0.00016748,0.00074400,0 .05942785,0.02214726,0.06924088,-0.00035798,-0.00224061,-0.00105827,0. 00016676,-0.00058308,0.00039360,0.00030641,-0.00061356,0.00011224,0.00 359475,-0.00195565,0.00206320,-0.26146953,0.08500621,-0.05511206,-0.00 731188,0.00284759,-0.00348588,0.00017763,0.00040157,-0.00064838,-0.000 02794,0.00008098,0.00002243,-0.00011841,-0.00007180,0.00024014,0.00198 984,-0.00001005,0.00019828,0.28527376,-0.00069617,0.00101633,-0.003281 78,-0.00071402,-0.00115109,-0.00016126,0.00068326,-0.00326437,-0.00190 935,0.02595527,-0.01131146,0.00664572,0.08415989,-0.08494281,0.0215748 8,-0.01137761,0.00636654,-0.00006324,-0.00004506,0.00028901,-0.0006042 6,-0.00005904,0.00011387,0.00011747,0.00052242,-0.00056443,0.00099559, 0.00001037,0.00185991,0.00022459,-0.08870756,0.09224496,-0.00242405,-0 .00391854,-0.00371123,0.00027916,-0.00088474,0.00033090,0.00069807,0.0 0083016,-0.00042382,-0.00021272,-0.00079371,-0.00066877,-0.05111356,0. 02209237,-0.06069651,-0.02812448,0.01251981,-0.01060097,-0.00043087,0. 00090286,-0.00158673,-0.00004278,0.00007780,0.00007029,-0.00017895,0.0 0014920,-0.00007989,0.00019821,-0.00022491,0.00125123,0.05952054,-0.02 214601,0.06928396,0.00180656,0.02629570,0.00253060,-0.00051817,-0.0006 3578,-0.00777629,0.00029090,-0.00154204,-0.00070773,0.00079785,-0.0023 4670,-0.00108551,0.00222924,-0.00812181,0.00064965,-0.04309995,0.02431 574,-0.00931808,-0.00203318,-0.00094225,0.00317721,0.00033336,0.001617 81,-0.00018011,-0.00024954,0.00019109,0.00032338,-0.00011828,-0.000522 60,-0.00017824,0.00041344,-0.00002901,0.00091928,0.04073949,-0.0014938 2,-0.01106701,-0.00301585,0.00304778,0.00054482,0.00083837,-0.00001131 ,0.00047062,-0.00032656,-0.00056624,0.00071734,-0.00159627,0.00122548, -0.00863054,0.00145123,0.03240095,-0.32797259,-0.02708857,-0.00054553, 0.00088205,0.00105680,-0.00000955,-0.00064003,-0.00017825,-0.00019080, 0.00000359,0.00014060,0.00007227,-0.00056598,-0.00014865,-0.00026164,0 .00036935,-0.00016665,-0.03360698,0.34656527,0.00013739,0.01746205,0.0 0360579,-0.00451867,0.00237665,0.00245739,-0.00120033,0.00140004,-0.00 078160,-0.00214378,0.00114087,-0.00536236,0.00169518,-0.02882376,-0.00 006462,-0.00906579,-0.02567449,-0.05043390,0.00254395,0.00021956,-0.00 130757,-0.00021032,0.00074295,0.00021832,0.00032360,-0.00014046,0.0000 1129,0.00024043,-0.00099512,-0.00007854,-0.00035334,0.00061399,0.00074 335,0.01040051,0.02894771,0.05154991,0.00070385,-0.00070707,-0.0011849 1,0.00042665,-0.00023167,0.00031039,-0.00051810,0.00058554,-0.00048409 ,0.00032941,0.00242357,-0.00099123,-0.15236033,-0.05193114,0.11169717, 0.00632454,0.00408666,-0.00914619,-0.00044053,-0.00010731,0.00055658,0 .00003939,0.00001540,-0.00001549,0.00008890,0.00003828,-0.00003727,0.0 0076590,-0.00052774,-0.00006569,-0.02117453,-0.00923686,0.02232372,0.0 0036285,0.00021598,0.00066642,0.16273894,0.00099273,-0.00138004,-0.000 38967,0.00109578,0.00091150,0.00020833,-0.00195746,-0.00323440,-0.0022 7619,-0.01877769,-0.01572945,0.02081545,-0.04965198,-0.07021559,0.0555 4600,0.00606879,0.00510089,-0.00901960,-0.00032649,-0.00008829,0.00044 474,0.00010128,0.00005197,0.00003551,-0.00029079,-0.00019588,0.0015906 6,-0.00001262,-0.00403785,0.00057262,0.00722505,0.00381137,-0.00847446 ,-0.00001549,0.00012149,0.00066952,0.05494658,0.08338016,0.00220888,-0 .00447657,0.00127037,0.00116902,0.00264517,0.00111616,-0.00199375,-0.0 0031910,-0.00026709,-0.00046169,-0.00084484,0.00119266,0.11507976,0.06 013196,-0.16924910,0.01216571,0.00734351,-0.02765293,-0.00083609,-0.00 018532,0.00075575,0.00013321,0.00000547,-0.00015375,0.00020524,-0.0000 5278,-0.00009703,-0.00049091,-0.00048938,-0.00000742,-0.00421195,-0.00 297756,0.00640530,-0.00017524,-0.00043560,0.00061116,-0.12322709,-0.05 872888,0.18648543,0.00042671,0.00023242,0.00031002,0.00070432,0.000705 57,-0.00118643,0.00632664,-0.00409601,-0.00914100,-0.15241843,0.052041 23,0.11165809,0.00032411,-0.00241886,-0.00098113,-0.00051843,-0.000584 90,-0.00048388,0.00003939,-0.00001543,-0.00001542,-0.00044043,0.000107 88,0.00055649,0.00036289,-0.00021517,0.00066682,-0.02117604,0.00925464 ,0.02230735,0.00076602,0.00052925,-0.00006611,0.00008880,-0.00003821,- 0.00003667,0.00233756,-0.00022818,-0.00063212,0.16280100,-0.00109459,0 .00090768,-0.00020798,-0.00098955,-0.00137387,0.00039232,-0.00605419,0 .00509896,0.00897724,0.04976591,-0.07031869,-0.05562240,0.01878575,-0. 01574747,-0.02079303,0.00195580,-0.00322995,0.00227918,-0.00010112,0.0 0005188,-0.00003575,0.00032529,-0.00008851,-0.00044352,0.00001528,0.00 012119,-0.00066868,-0.00723923,0.00382562,0.00848467,0.00001342,-0.004 03880,-0.00056815,0.00029102,-0.00019759,-0.00159022,0.00022794,0.0014 0406,-0.00086356,-0.05507262,0.08348273,0.00117104,-0.00264408,0.00111 937,0.00220843,0.00447940,0.00126465,0.01217867,-0.00737831,-0.0276531 7,0.11504471,-0.06020637,-0.16909337,-0.00048433,0.00086489,0.00121597 ,-0.00199572,0.00032192,-0.00027035,0.00013334,-0.00000568,-0.00015372 ,-0.00083633,0.00018614,0.00075603,-0.00017526,0.00043605,0.00061148,- 0.00420718,0.00298018,0.00639352,-0.00049116,0.00049431,-0.00000705,0. 00020486,0.00005294,-0.00009524,-0.00063274,0.00086461,0.00227190,-0.1 2318576,0.05880424,0.18632504,-0.03275468,0.03204014,-0.01224301,-0.00 742400,-0.02865084,-0.00955012,0.02557032,0.00549766,0.00158991,-0.002 54427,-0.00025159,0.00145572,-0.00514804,-0.00189005,0.01219460,0.0538 4713,0.00712756,-0.00760484,-0.00145555,0.00044321,0.00151345,-0.00120 351,-0.00047188,0.00079520,-0.00136688,-0.00026779,0.00095696,-0.00041 663,-0.00046521,-0.00052617,-0.00185562,0.00063860,-0.00333917,-0.0008 2113,0.00082775,0.00068830,-0.00105863,0.00081578,-0.00026185,-0.00010 053,-0.00027517,0.00050148,0.27903860,-0.02499166,0.04197845,-0.021342 56,-0.01829762,-0.04382528,-0.01880472,0.06364626,-0.00389983,-0.00595 363,-0.00744625,0.00041421,0.00412757,-0.00797119,0.00040673,0.0044582 4,0.07077745,-0.01098244,-0.00962384,-0.00261887,0.00020489,0.00197808 ,-0.00269190,-0.00020263,0.00181216,-0.00183119,0.00009582,0.00183815, -0.00003710,0.00048551,-0.00049967,0.00021456,-0.00036482,-0.00003038, -0.00763755,-0.00152564,0.00570843,0.00042792,0.00101537,0.00191741,-0 .00001825,-0.00104265,0.00305132,-0.01602897,0.67768843,0.01137566,-0. 01630484,0.00614487,0.00410193,0.01704833,0.00850632,-0.01795515,-0.00 383238,0.00013439,0.00354955,0.00031495,-0.00108606,0.01281447,0.00241 178,-0.01403019,-0.03593944,-0.00687364,-0.00454212,0.00074749,-0.0003 5206,-0.00097250,0.00096271,-0.00001713,-0.00059861,0.00123197,-0.0004 1570,-0.00115681,-0.00047583,-0.00061559,0.00010086,0.00087237,0.00066 508,-0.00230891,0.00070238,-0.00027847,-0.00079086,-0.00058623,-0.0018 6307,-0.00378984,-0.00027187,0.00061161,-0.00096057,0.23711257,0.19392 845,0.43814074,-0.00744312,0.02865833,-0.00959368,-0.03276408,-0.03208 597,-0.01221472,0.05389200,-0.00711637,-0.00760619,-0.00515377,0.00190 259,0.01219427,-0.00254792,0.00025233,0.00145732,0.02559998,-0.0054845 5,0.00159442,-0.00120494,0.00047259,0.00079559,-0.00145641,-0.00044185 ,0.00151496,-0.00082513,-0.00082643,0.00069257,-0.00185446,-0.00064265 ,-0.00333826,-0.00041668,0.00046416,-0.00052666,-0.00136715,0.00026850 ,0.00095709,-0.00010053,0.00027630,0.00050264,-0.00105774,-0.00081681, -0.00026028,-0.05385698,-0.05625400,-0.00331450,0.27898629,0.01830849, -0.04380802,0.01886280,0.02498669,0.04202017,0.02129807,-0.07081397,-0 .01099100,0.00963466,0.00798481,0.00040143,-0.00447084,0.00744821,0.00 041082,-0.00412836,-0.06364416,-0.00390607,0.00595423,0.00269299,-0.00 020377,-0.00181235,0.00261892,0.00020358,-0.00197911,0.00764195,-0.001 53078,-0.00570972,-0.00021418,-0.00036606,0.00002722,0.00003626,0.0004 8683,0.00049848,0.00183164,0.00009472,-0.00183887,0.00001818,-0.001046 87,-0.00305106,-0.00042934,0.00101478,-0.00192281,0.05635170,-0.329425 60,-0.02230994,0.01618056,0.67720478,0.00408506,-0.01698853,0.00850500 ,0.01134516,0.01626973,0.00610356,-0.03587215,0.00687181,-0.00456495,0 .01281060,-0.00242563,-0.01402437,0.00354107,-0.00031622,-0.00108112,- 0.01788229,0.00383222,0.00012203,0.00095999,0.00001693,-0.00059678,0.0 0074419,0.00035092,-0.00097086,0.00069447,0.00027941,-0.00078519,0.000 87236,-0.00066721,-0.00230689,-0.00047613,0.00061494,0.00009985,0.0012 2952,0.00041447,-0.00115500,-0.00027173,-0.00061167,-0.00095641,-0.000 58655,0.00185732,-0.00379024,-0.00339397,0.02259379,-0.08796210,0.2371 2746,-0.19412930,0.43861197,-0.00003231,0.00034469,0.00001953,-0.00003 308,-0.00034429,0.00002006,-0.00090074,0.00030599,-0.00025553,0.000055 61,0.00027284,0.00026571,0.00005594,-0.00027269,0.00026595,-0.00090048 ,-0.00030635,-0.00025468,0.00007335,0.00009083,0.00010120,0.00007340,- 0.00009066,0.00010134,0.00014115,-0.00009205,-0.00017651,-0.00138117,0 .00010741,0.00124717,-0.00138091,-0.00010667,0.00124689,0.00014124,0.0 0009200,-0.00017658,0.00012985,0.00003425,-0.00023705,0.00012990,-0.00 003439,-0.00023698,-0.03262229,-0.02027162,-0.02972167,-0.03264656,0.0 2022081,-0.02975229,0.64588044,-0.00380154,-0.00139568,-0.00018123,0.0 0380425,-0.00139280,0.00018295,-0.00113399,0.00019178,0.00149161,0.000 23543,0.00082671,0.00000433,-0.00023260,0.00082612,-0.00000406,0.00113 160,0.00019012,-0.00148981,0.00016516,-0.00003236,0.00010313,-0.000165 21,-0.00003281,-0.00010312,0.00026083,-0.00021381,0.00008715,0.0009390 8,-0.00028147,-0.00189097,-0.00093972,-0.00027735,0.00189173,-0.000260 53,-0.00021385,-0.00008765,0.00024176,-0.00036620,0.00001363,-0.000242 55,-0.00036631,-0.00001396,-0.04890079,0.00862274,-0.02308154,0.048857 57,0.00868616,0.02302707,0.00004561,0.36008084,0.00142216,-0.00125974, -0.00014175,0.00141828,0.00126139,-0.00014348,-0.00146095,0.00030941,0 .00173010,0.00243281,0.00051426,0.00084208,0.00243340,-0.00051337,0.00 084256,-0.00146185,-0.00030733,0.00173173,-0.00005426,0.00014960,-0.00 005424,-0.00005409,-0.00014963,-0.00005394,0.00000884,0.00004307,-0.00 046648,0.00006875,-0.00204833,0.00013440,0.00006876,0.00204878,0.00013 003,0.00000928,-0.00004331,-0.00046638,-0.00075531,-0.00003354,-0.0005 7568,-0.00075510,0.00003300,-0.00057573,-0.02233786,-0.01345788,-0.024 65361,-0.02239589,0.01340812,-0.02469565,-0.00573332,0.00014549,0.6157 3136,0.00208267,-0.00515828,0.00098603,0.00272059,0.00626613,0.0052558 2,-0.01381332,-0.00235364,0.00701414,0.00004223,0.00028654,0.00000137, 0.00058946,0.00025386,-0.00059994,-0.00628078,-0.00046038,0.00027199,0 .00022605,-0.00012721,-0.00015452,0.00006025,0.00006475,-0.00046303,0. 00065074,0.00032042,-0.00025873,0.00011900,0.00003155,0.00046192,0.000 06855,-0.00006204,0.00009218,0.00011921,-0.00003939,-0.00013627,-0.000 00538,-0.00004282,-0.00022867,0.00008059,-0.00007696,0.00038268,0.0039 3330,0.00854157,0.00085066,-0.04299131,0.02831703,-0.06775548,-0.00154 043,-0.00483314,-0.00434847,0.06756031,-0.00039396,0.00215798,-0.00059 018,-0.00192488,-0.00178088,-0.00145410,0.00488206,0.00197498,-0.00269 536,0.00011916,-0.00020187,-0.00003029,-0.00013276,-0.00010114,0.00005 218,0.00239206,-0.00061095,-0.00011700,-0.00018313,-0.00002548,0.00007 190,-0.00012357,0.00010958,0.00016401,-0.00021495,0.00003586,-0.000016 45,-0.00010798,-0.00003710,-0.00008905,-0.00000096,-0.00005370,-0.0000 2801,-0.00022285,-0.00005538,0.00018751,0.00000698,0.00004584,0.000095 63,-0.00004410,0.00003766,-0.00020424,0.00950591,-0.00774711,0.0199358 9,0.04343155,-0.17071771,0.15453165,-0.00220388,-0.00313153,-0.0021726 8,-0.04881901,0.17163242,-0.00134921,0.00527332,-0.00145034,-0.0040232 1,-0.00509193,-0.00095759,0.01012149,0.00090609,-0.00423718,-0.0004576 4,-0.00013247,0.00020028,-0.00066080,-0.00015603,0.00037367,0.00514754 ,-0.00053132,0.00005648,-0.00025705,-0.00001771,0.00013575,0.00002590, -0.00011423,0.00015707,-0.00006254,-0.00062954,0.00005496,-0.00011632, 0.00006905,-0.00023534,-0.00006181,-0.00005146,-0.00002805,-0.00015339 ,-0.00001853,0.00017341,0.00004660,0.00004445,0.00022093,0.00001684,0. 00000684,-0.00014342,0.00223175,-0.00988619,0.00652380,-0.08344342,0.1 6144135,-0.21340000,0.00024935,-0.00268704,-0.00096848,0.08022000,-0.1 5516659,0.22288496,0.00015263,-0.00038319,0.00033544,0.00015265,0.0003 8356,0.00033503,-0.00011920,0.00006609,-0.00051287,-0.00047105,-0.0000 9087,0.00019584,-0.00047070,0.00009084,0.00019586,-0.00011926,-0.00006 668,-0.00051283,0.00000671,-0.00000960,0.00003260,0.00000668,0.0000096 5,0.00003261,0.00004169,-0.00005908,0.00001759,-0.00039788,0.00053911, 0.00009139,-0.00039779,-0.00053897,0.00009207,0.00004167,0.00005910,0. 00001752,0.00000025,0.00008855,0.00011784,0.00000032,-0.00008840,0.000 11800,0.00084746,-0.00130987,-0.00003712,0.00084967,0.00131138,-0.0000 3924,-0.07319299,0.00002956,0.05857145,-0.00062482,-0.00018971,-0.0003 7316,0.06933043,0.00052843,0.00015586,0.00020625,-0.00052911,0.0001546 6,-0.00020659,0.00004382,-0.00020907,0.00004194,0.00053195,0.00022972, 0.00004323,-0.00053307,0.00022970,-0.00004388,-0.00004278,-0.00020906, -0.00004205,-0.00003479,-0.00000831,0.00002426,0.00003484,-0.00000829, -0.00002419,-0.00001246,0.00002595,0.00001015,0.00021042,-0.00036126,0 .00004537,-0.00020999,-0.00036234,-0.00004488,0.00001239,0.00002595,-0 .00000997,0.00007610,-0.00000682,0.00012427,-0.00007556,-0.00000699,-0 .00012398,0.00749745,-0.00379830,-0.00140590,-0.00749278,-0.00379541,0 .00141186,0.00002444,-0.04508707,-0.00013087,0.00122221,0.00075518,0.0 0079002,-0.00002497,0.06222880,-0.00048337,0.00078667,-0.00021438,-0.0 0048278,-0.00078718,-0.00021324,0.00086596,-0.00010575,-0.00008343,-0. 00080424,-0.00015127,-0.00046799,-0.00080384,0.00015018,-0.00046808,0. 00086576,0.00010597,-0.00008334,0.00004371,-0.00002669,0.00003818,0.00 004370,0.00002675,0.00003815,-0.00004746,-0.00000659,0.00016310,0.0003 9759,0.00065950,0.00008359,0.00039817,-0.00065890,0.00008448,-0.000047 50,0.00000673,0.00016311,0.00046203,-0.00004808,0.00021746,0.00046212, 0.00004852,0.00021759,0.00256246,-0.00232225,0.00076651,0.00257009,0.0 0232861,0.00076207,0.05053307,-0.00013290,-0.28840607,-0.00042963,-0.0 0026037,-0.00046563,-0.04486238,0.00014049,0.31742190,0.00272063,-0.00 625854,0.00526272,0.00208112,0.00515922,0.00097931,-0.00628059,0.00045 905,0.00027174,0.00058949,-0.00025430,-0.00059954,0.00004307,-0.000286 20,0.00000109,-0.01381125,0.00235564,0.00700763,0.00006027,-0.00006538 ,-0.00046284,0.00022594,0.00012710,-0.00015463,0.00011915,0.00003929,- 0.00013627,0.00006856,0.00006220,0.00009216,0.00011909,-0.00003097,0.0 0046206,0.00065050,-0.00032052,-0.00025816,0.00008053,0.00007731,0.000 38227,-0.00000539,0.00004253,-0.00022867,-0.04298165,-0.02837764,-0.06 769071,0.00394242,-0.00853226,0.00087002,-0.00154264,0.00482840,-0.004 35443,-0.00122988,0.00055255,0.00108653,-0.00062440,-0.00122302,-0.000 42823,0.06753844,0.00192114,-0.00177520,0.00145734,0.00039271,0.002154 40,0.00058628,-0.00238849,-0.00061058,0.00011790,0.00013222,-0.0001010 1,-0.00005190,-0.00011939,-0.00020183,0.00003056,-0.00487581,0.0019759 4,0.00268947,0.00012366,0.00010950,-0.00016414,0.00018290,-0.00002542, -0.00007176,0.00022273,-0.00005547,-0.00018727,0.00000099,-0.00005356, 0.00002816,0.00010799,-0.00003706,0.00008909,0.00021500,0.00003644,0.0 0001642,0.00004417,0.00003791,0.00020404,-0.00000692,0.00004565,-0.000 09550,-0.04350651,-0.17114134,-0.15461100,-0.00949974,-0.00776170,-0.0 1991567,0.00220519,-0.00312357,0.00217414,-0.00055161,0.00014662,0.000 92654,0.00018877,0.00075421,0.00025873,0.04889884,0.17205445,-0.004026 38,0.00509190,-0.00096580,-0.00134823,-0.00527798,-0.00144450,0.005151 07,0.00053349,0.00005524,-0.00066101,0.00015634,0.00037350,-0.00045790 ,0.00013262,0.00020057,0.01012697,-0.00090926,-0.00423777,0.00002556,0 .00011428,0.00015716,-0.00025727,0.00001783,0.00013580,-0.00015378,0.0 0001877,0.00017369,-0.00006187,0.00005145,-0.00002821,-0.00011654,-0.0 0006932,-0.00023553,-0.00006280,0.00062959,0.00005411,0.00001674,-0.00 000698,-0.00014353,0.00004661,-0.00004424,0.00022111,-0.08335555,-0.16 152125,-0.21300108,0.00223757,0.00990173,0.00653484,0.00024505,0.00268 967,-0.00097390,0.00108778,-0.00092743,-0.00079160,-0.00037305,-0.0007 9156,-0.00046496,0.08012929,0.15525859,0.22249090,0.00217357,0.0010792 6,0.00214760,-0.00617167,0.00326819,0.00150860,-0.00190282,-0.00231946 ,-0.00291238,-0.00098495,0.00015869,-0.00038292,-0.00221961,0.00070434 ,-0.00376219,-0.00989538,0.00233843,-0.00188590,-0.00017992,-0.0002534 8,-0.00031620,0.00034443,0.00010420,-0.00007974,0.00012284,0.00014073, 0.00014398,0.00054907,0.00066403,0.00062143,0.00102097,-0.00070795,0.0 0013801,0.00007007,-0.00094191,0.00024899,0.00111999,-0.00034691,0.000 15613,0.00029821,0.00010023,0.00052055,-0.13861927,0.07584792,-0.09589 194,-0.03845349,0.02287339,-0.02454452,-0.10546149,-0.02335418,-0.0322 0753,0.00372908,-0.00002090,-0.00109525,0.00495857,-0.01063342,-0.0072 6842,-0.01511019,0.00642719,-0.00724858,0.29142438,0.00183378,-0.00250 918,0.00203939,0.00115513,0.00297892,0.00158479,-0.00477545,-0.0000919 8,0.00103666,-0.00008627,-0.00059315,-0.00054846,0.00090844,0.00002204 ,0.00012192,-0.00521416,0.00129355,0.00105204,0.00041671,0.00005787,-0 .00018896,0.00037467,0.00000124,-0.00024143,0.00011015,0.00027128,-0.0 0031246,0.00001716,0.00015462,0.00029006,-0.00034538,-0.00034545,-0.00 137918,0.00118327,0.00075543,-0.00062509,-0.00042380,0.00000568,-0.000 38138,0.00019874,0.00039923,-0.00033198,0.04252043,-0.10972385,0.00727 298,0.02414500,-0.04296283,0.01417978,-0.01470352,-0.13634844,-0.02258 911,-0.00095914,-0.00332769,-0.00185870,-0.00601571,-0.00884651,-0.014 03953,-0.01725314,0.01093412,-0.00730761,-0.02622705,0.35021072,0.0009 6110,0.00198434,0.00043456,-0.00384347,-0.00174455,-0.00144697,0.00473 283,-0.00110337,-0.00172769,-0.00140464,0.00009742,0.00028308,-0.00207 369,0.00051885,-0.00107420,0.00351656,-0.00042033,-0.00183141,-0.00012 965,-0.00005890,0.00003526,0.00000651,0.00008221,0.00017888,-0.0000467 8,-0.00013964,0.00035517,0.00046109,0.00061939,0.00030695,0.00148034,- 0.00099910,0.00160963,-0.00040942,-0.00039303,0.00050293,0.00096492,0. 00037967,0.00168894,0.00009995,-0.00029423,0.00055690,-0.08099622,0.03 222553,-0.10025236,-0.03677756,0.02891640,-0.00326496,-0.02824059,-0.0 3888184,-0.10103066,-0.00068654,0.00162679,0.00229501,-0.02260717,-0.0 3430930,-0.01142282,-0.02115831,0.01282782,-0.01044352,0.17852544,0.01 647337,0.21020396,-0.00616803,-0.00326884,0.00151313,0.00217329,-0.001 07402,0.00215030,-0.00989908,-0.00234669,-0.00188470,-0.00221737,-0.00 070978,-0.00376044,-0.00098500,-0.00015913,-0.00038298,-0.00190545,0.0 0231474,-0.00291384,0.00034455,-0.00010413,-0.00007978,-0.00017983,0.0 0025287,-0.00031658,0.00007070,0.00094183,0.00024725,0.00101964,0.0007 0841,0.00013671,0.00054937,-0.00066302,0.00062189,0.00012287,-0.000140 51,0.00014397,0.00029826,-0.00009967,0.00052061,0.00111937,0.00034748, 0.00015553,-0.03843821,-0.02289627,-0.02451519,-0.13856113,-0.07596880 ,-0.09578429,-0.10547874,0.02333132,-0.03224665,-0.01511410,-0.0064441 7,-0.00724443,0.00495310,0.01062987,-0.00728592,0.00372845,0.00002145, -0.00109599,0.02305765,0.01478504,0.01419688,0.29139613,-0.00116187,0. 00297740,-0.00158923,-0.00183179,-0.00251444,-0.00203554,0.00521539,0. 00129318,-0.00105625,-0.00091167,0.00002085,-0.00012444,0.00008466,-0. 00059262,0.00054931,0.00477876,-0.00008998,-0.00103904,-0.00037454,0.0 0000129,0.00024156,-0.00041692,0.00005809,0.00018888,-0.00118414,0.000 75674,0.00062494,0.00034769,-0.00034231,0.00138140,-0.00001666,0.00015 342,-0.00028963,-0.00011023,0.00027165,0.00031256,-0.00019863,0.000399 83,0.00033236,0.00042524,0.00000602,0.00038333,-0.02418592,-0.04303261 ,-0.01414151,-0.04261971,-0.10980480,-0.00728866,0.01468383,-0.1362658 6,0.02262276,0.01721871,0.01092997,0.00727818,0.00599395,-0.00878413,0 .01403439,0.00096128,-0.00332723,0.00186522,-0.01474002,-0.05882318,-0 .01049915,0.02640760,0.35019080,-0.00384077,0.00173861,-0.00144678,0.0 0096286,-0.00198077,0.00043872,0.00351190,0.00041676,-0.00182931,-0.00 207290,-0.00052050,-0.00107341,-0.00140451,-0.00009666,0.00028288,0.00 472573,0.00110197,-0.00172697,0.00000685,-0.00008193,0.00017870,-0.000 12909,0.00005875,0.00003504,-0.00040808,0.00039256,0.00050158,0.001479 44,0.00100178,0.00160651,0.00046110,-0.00061887,0.00030770,-0.00004671 ,0.00013974,0.00035455,0.00010001,0.00029444,0.00055621,0.00096433,-0. 00037719,0.00168880,-0.03673733,-0.02888251,-0.00321871,-0.08091750,-0 .03223704,-0.10019484,-0.02827463,0.03891993,-0.10110499,-0.02117663,- 0.01286045,-0.01043712,-0.02262636,0.03429727,-0.01147921,-0.00068744, -0.00162113,0.00229558,0.01420816,0.01058017,0.00765225,0.17848963,-0. 01658250,0.21023531,-0.00060080,0.00049071,-0.00000637,-0.00060072,-0. 00049092,-0.00000571,0.00068454,-0.00023205,-0.00045444,-0.00002564,0. 00001123,0.00007864,-0.00002565,-0.00001114,0.00007867,0.00068439,0.00 023156,-0.00045452,-0.00004582,-0.00001957,-0.00002460,-0.00004582,0.0 0001952,-0.00002463,-0.00000063,0.00004342,0.00003651,0.00006471,-0.00 001188,-0.00013274,0.00006467,0.00001174,-0.00013271,-0.00000064,-0.00 004338,0.00003656,-0.00008884,0.00002772,0.00011510,-0.00008883,-0.000 02761,0.00011512,-0.00056896,-0.00077573,0.00207789,-0.00056895,0.0007 7967,0.00207873,-0.28956704,-0.00000632,0.06173198,-0.00038200,0.00013 654,0.00015221,-0.00492373,0.00000004,0.00373912,-0.00038166,-0.000136 50,0.00015232,-0.00987003,-0.01164490,-0.00657159,-0.00988643,0.011634 98,-0.00658807,0.31617388,0.00049348,0.00020350,0.00011676,-0.00049436 ,0.00020240,-0.00011705,0.00050222,-0.00002780,0.00008362,-0.00011102, 0.00003402,0.00010102,0.00011038,0.00003406,-0.00010134,-0.00050125,-0 .00002805,-0.00008413,-0.00000786,-0.00000723,-0.00003035,0.00000787,- 0.00000715,0.00003039,-0.00004019,0.00000991,0.00001277,-0.00002277,0. 00000274,0.00010227,0.00002305,0.00000208,-0.00010226,0.00004015,0.000 00988,-0.00001264,0.00000914,0.00001533,-0.00000744,-0.00000887,0.0000 1534,0.00000758,0.00162854,-0.00420005,0.00391371,-0.00162863,-0.00420 264,-0.00390900,-0.00000178,-0.05089537,-0.00000423,0.00096086,-0.0000 3554,-0.00039409,0.00001651,0.00692356,-0.00000701,-0.00096142,-0.0000 3527,0.00039417,-0.03416131,-0.00351243,-0.00690833,0.03413439,-0.0034 8208,0.00691757,0.00001288,0.05898080,-0.00050151,0.00059994,-0.000017 56,-0.00050091,-0.00060032,-0.00001669,0.00054718,-0.00000899,-0.00030 468,-0.00048638,-0.00012162,-0.00023980,-0.00048659,0.00012112,-0.0002 3979,0.00054761,0.00000872,-0.00030442,0.00001544,-0.00001386,0.000033 30,0.00001544,0.00001391,0.00003324,-0.00000557,-0.00001146,0.00009074 ,0.00018413,0.00045436,0.00003018,0.00018434,-0.00045425,0.00003076,-0 .00000563,0.00001156,0.00009074,0.00025340,-0.00001385,0.00010052,0.00 025342,0.00001404,0.00010052,-0.00125629,-0.00131425,-0.00099314,-0.00 125530,0.00131770,-0.00098993,0.06876450,-0.00000259,-0.07683121,-0.00 038667,-0.00005335,0.00003844,0.03179091,-0.00000193,-0.00618698,-0.00 038560,0.00005330,0.00003792,-0.02062333,-0.00482727,0.00639108,-0.020 66511,0.00483110,0.00637749,-0.05599748,-0.00000201,0.07276926||0.0000 0425,-0.00001224,0.00000432,-0.00000008,0.00001193,0.00000332,-0.00001 017,0.00000987,0.00000151,0.00000712,-0.00000605,-0.00001122,0.0000070 9,0.00000581,-0.00001314,-0.00001593,-0.00000858,0.00000325,-0.0000000 2,-0.00000101,0.00000086,-0.00000027,0.00000079,0.00000115,0.00000195, -0.00000033,0.00000435,-0.00001004,-0.00000555,0.00000914,-0.00000906, 0.00000522,0.00000985,0.00000362,0.00000048,0.00000327,-0.00000361,-0. 00000151,-0.00000110,-0.00000357,0.00000125,-0.00000130,0.00000727,0.0 0003223,-0.00001654,-0.00000110,-0.00003106,-0.00001422,0.00004654,-0. 00000034,0.00004050,-0.00000177,-0.00000209,0.00000092,0.00001038,0.,0 .00000411,-0.00000397,0.00000182,0.00000277,-0.00001548,-0.00005377,-0 .00001719,-0.00001425,0.00005350,-0.00001804,0.00000108,-0.00000037,0. 00000345|||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 12 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:32:19 2016.