Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6624. 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 09-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_f ull_molecule_initial_minimisation_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04034 0.77338 -0.53627 C -0.72391 1.30236 0.099 C -0.72411 -1.30241 0.0989 C -2.0402 -0.77316 -0.53688 H -2.90157 1.15566 0.03993 H -2.15697 1.16594 -1.56013 H -2.90187 -1.15614 0.03811 H -2.15575 -1.16486 -1.56123 C -0.60074 0.67059 1.46979 H -0.52293 1.30944 2.33481 C -0.60088 -0.67077 1.46971 H -0.52303 -1.30973 2.33466 H -0.70732 -2.40849 0.14449 H -0.70686 2.40843 0.14463 C 0.42781 -0.77946 -0.80247 H 0.40509 -1.23388 -1.81058 C 0.42773 0.7793 -0.80256 H 0.40474 1.23356 -1.81075 C 2.32575 0.0001 0.33531 H 2.10724 0.00034 1.41241 H 3.38863 -0.00003 0.05916 O 1.72275 1.15209 -0.28354 O 1.72274 -1.15207 -0.28305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 estimate D2E/DX2 ! ! R2 R(1,4) 1.5465 estimate D2E/DX2 ! ! R3 R(1,5) 1.1045 estimate D2E/DX2 ! ! R4 R(1,6) 1.1027 estimate D2E/DX2 ! ! R5 R(2,9) 1.5144 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5533 estimate D2E/DX2 ! ! R8 R(3,4) 1.5545 estimate D2E/DX2 ! ! R9 R(3,11) 1.5144 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5533 estimate D2E/DX2 ! ! R12 R(4,7) 1.1044 estimate D2E/DX2 ! ! R13 R(4,8) 1.1028 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.3414 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.106 estimate D2E/DX2 ! ! R18 R(15,17) 1.5588 estimate D2E/DX2 ! ! R19 R(15,23) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.106 estimate D2E/DX2 ! ! R21 R(17,22) 1.4441 estimate D2E/DX2 ! ! R22 R(19,20) 1.099 estimate D2E/DX2 ! ! R23 R(19,21) 1.0982 estimate D2E/DX2 ! ! R24 R(19,22) 1.44 estimate D2E/DX2 ! ! R25 R(19,23) 1.44 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8996 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.2304 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.357 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2672 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.8325 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.1833 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.2679 estimate D2E/DX2 ! ! A8 A(1,2,14) 111.7065 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.0269 estimate D2E/DX2 ! ! A10 A(9,2,14) 112.2232 estimate D2E/DX2 ! ! A11 A(9,2,17) 108.9412 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.4216 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.284 estimate D2E/DX2 ! ! A14 A(4,3,13) 111.705 estimate D2E/DX2 ! ! A15 A(4,3,15) 106.0156 estimate D2E/DX2 ! ! A16 A(11,3,13) 112.221 estimate D2E/DX2 ! ! A17 A(11,3,15) 108.9356 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.4256 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9007 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2728 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.8276 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.2417 estimate D2E/DX2 ! ! A23 A(3,4,8) 110.3464 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.181 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.006 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.6527 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.3413 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.6556 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.005 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.3394 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0457 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6733 estimate D2E/DX2 ! ! A33 A(3,15,23) 111.6782 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2549 estimate D2E/DX2 ! ! A35 A(16,15,23) 103.9014 estimate D2E/DX2 ! ! A36 A(17,15,23) 104.9567 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6793 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.0465 estimate D2E/DX2 ! ! A39 A(2,17,22) 111.6754 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2528 estimate D2E/DX2 ! ! A41 A(15,17,22) 104.956 estimate D2E/DX2 ! ! A42 A(18,17,22) 103.8996 estimate D2E/DX2 ! ! A43 A(20,19,21) 116.0327 estimate D2E/DX2 ! ! A44 A(20,19,22) 109.7395 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.7408 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.2963 estimate D2E/DX2 ! ! A47 A(21,19,23) 107.2915 estimate D2E/DX2 ! ! A48 A(22,19,23) 106.2714 estimate D2E/DX2 ! ! A49 A(17,22,19) 108.8721 estimate D2E/DX2 ! ! A50 A(15,23,19) 108.8756 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7778 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.1475 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 61.515 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.3159 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -57.0538 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -177.3914 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -177.307 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3233 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -61.0142 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0399 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.527 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -122.1917 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.4289 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0582 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.3395 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 122.2874 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.2255 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0558 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -122.3351 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.6635 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7163 estimate D2E/DX2 ! ! D22 D(14,2,9,11) -179.2851 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 123.3124 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -56.689 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -61.4011 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 66.5866 estimate D2E/DX2 ! ! D27 D(1,2,17,22) -177.3192 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 53.7561 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -178.2561 estimate D2E/DX2 ! ! D30 D(9,2,17,22) -62.162 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 177.4296 estimate D2E/DX2 ! ! D32 D(14,2,17,18) -54.5827 estimate D2E/DX2 ! ! D33 D(14,2,17,22) 61.5115 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7184 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.39 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 177.2351 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.0954 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 56.987 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.3879 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -61.5701 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 177.3215 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 60.9466 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.6538 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 122.3587 estimate D2E/DX2 ! ! D45 D(13,3,11,9) 179.287 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.7006 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 56.6911 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -123.2964 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -66.5976 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 61.3877 estimate D2E/DX2 ! ! D51 D(4,3,15,23) 177.3047 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 178.2349 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -53.7798 estimate D2E/DX2 ! ! D54 D(11,3,15,23) 62.1371 estimate D2E/DX2 ! ! D55 D(13,3,15,16) 54.5652 estimate D2E/DX2 ! ! D56 D(13,3,15,17) -177.4495 estimate D2E/DX2 ! ! D57 D(13,3,15,23) -61.5325 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0032 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 179.9897 estimate D2E/DX2 ! ! D60 D(10,9,11,3) -179.9983 estimate D2E/DX2 ! ! D61 D(10,9,11,12) -0.0118 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0163 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -126.7362 estimate D2E/DX2 ! ! D64 D(3,15,17,22) 120.1187 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 126.7645 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.012 estimate D2E/DX2 ! ! D67 D(16,15,17,22) -113.133 estimate D2E/DX2 ! ! D68 D(23,15,17,2) -120.0868 estimate D2E/DX2 ! ! D69 D(23,15,17,18) 113.1607 estimate D2E/DX2 ! ! D70 D(23,15,17,22) 0.0156 estimate D2E/DX2 ! ! D71 D(3,15,23,19) -103.9004 estimate D2E/DX2 ! ! D72 D(16,15,23,19) 135.1366 estimate D2E/DX2 ! ! D73 D(17,15,23,19) 14.8617 estimate D2E/DX2 ! ! D74 D(2,17,22,19) 103.8806 estimate D2E/DX2 ! ! D75 D(15,17,22,19) -14.8867 estimate D2E/DX2 ! ! D76 D(18,17,22,19) -135.158 estimate D2E/DX2 ! ! D77 D(20,19,22,17) -94.1683 estimate D2E/DX2 ! ! D78 D(21,19,22,17) 138.9543 estimate D2E/DX2 ! ! D79 D(23,19,22,17) 24.4231 estimate D2E/DX2 ! ! D80 D(20,19,23,15) 94.1778 estimate D2E/DX2 ! ! D81 D(21,19,23,15) -138.9472 estimate D2E/DX2 ! ! D82 D(22,19,23,15) -24.4127 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040345 0.773383 -0.536271 2 6 0 -0.723913 1.302362 0.099003 3 6 0 -0.724107 -1.302412 0.098895 4 6 0 -2.040196 -0.773158 -0.536878 5 1 0 -2.901570 1.155660 0.039932 6 1 0 -2.156965 1.165942 -1.560131 7 1 0 -2.901868 -1.156140 0.038107 8 1 0 -2.155751 -1.164863 -1.561232 9 6 0 -0.600739 0.670590 1.469793 10 1 0 -0.522931 1.309444 2.334808 11 6 0 -0.600881 -0.670773 1.469712 12 1 0 -0.523027 -1.309725 2.334664 13 1 0 -0.707316 -2.408485 0.144494 14 1 0 -0.706861 2.408430 0.144634 15 6 0 0.427812 -0.779462 -0.802465 16 1 0 0.405086 -1.233876 -1.810576 17 6 0 0.427726 0.779297 -0.802558 18 1 0 0.404738 1.233555 -1.810746 19 6 0 2.325754 0.000102 0.335310 20 1 0 2.107238 0.000338 1.412407 21 1 0 3.388634 -0.000026 0.059155 22 8 0 1.722752 1.152090 -0.283543 23 8 0 1.722739 -1.152069 -0.283052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554473 0.000000 3 C 2.538670 2.604774 0.000000 4 C 1.546541 2.538647 1.554480 0.000000 5 H 1.104470 2.183392 3.284348 2.189752 0.000000 6 H 1.102720 2.196582 3.301245 2.195630 1.764864 7 H 2.189792 3.285031 2.183514 1.104428 2.311801 8 H 2.195600 3.300567 2.196485 1.102763 2.916299 9 C 2.471300 1.514389 2.405684 2.860625 2.752021 10 H 3.291352 2.244831 3.444063 3.858226 3.308781 11 C 2.860352 2.405669 1.514362 2.471541 3.267001 12 H 3.857961 3.444058 2.244805 3.291726 4.123274 13 H 3.516346 3.711163 1.107140 2.217010 4.186743 14 H 2.217023 1.107140 3.711164 3.516354 2.529257 15 C 2.928137 2.544230 1.553333 2.482265 3.941968 16 H 3.410729 3.369515 2.219426 2.795348 4.479758 17 C 2.482402 1.553281 2.544179 2.927685 3.454801 18 H 2.795438 2.219398 3.369295 3.409888 3.789822 19 C 4.518898 3.324484 3.324769 4.518867 5.361668 20 H 4.647299 3.381673 3.382157 4.647496 5.320396 21 H 5.516023 4.314029 4.314212 5.515903 6.395518 22 O 3.790539 2.480946 3.486826 4.234446 4.635623 23 O 4.234653 3.486589 2.481036 3.790472 5.178240 6 7 8 9 10 6 H 0.000000 7 H 2.915701 0.000000 8 H 2.330806 1.764838 0.000000 9 C 3.442042 3.268312 3.869633 0.000000 10 H 4.226252 4.124716 4.895654 1.078165 0.000000 11 C 3.869737 2.753110 3.442146 1.341363 2.162343 12 H 4.895723 3.310083 4.226675 2.162334 2.619169 13 H 4.217079 2.528981 2.560090 3.353875 4.319082 14 H 2.559844 4.187549 4.216359 2.188012 2.457328 15 C 3.322608 3.454738 2.720121 2.885087 3.887148 16 H 3.519368 3.789408 2.573873 3.924219 4.951151 17 C 2.721036 3.941932 3.321099 2.496625 3.320824 18 H 2.574821 4.479123 3.517211 3.477046 4.248758 19 C 5.004663 5.362206 5.003789 3.209512 3.718518 20 H 5.327104 5.321399 5.326659 2.790281 3.079346 21 H 5.893661 6.395894 5.892597 4.284241 4.711014 22 O 4.084369 5.178658 4.695055 2.950363 3.453059 23 O 4.696404 4.635747 4.083698 3.434109 4.237366 11 12 13 14 15 11 C 0.000000 12 H 1.078176 0.000000 13 H 2.187961 2.457251 0.000000 14 H 3.353886 4.319109 4.816915 0.000000 15 C 2.496560 3.320670 2.199764 3.513849 0.000000 16 H 3.476973 4.248548 2.537606 4.280849 1.106027 17 C 2.885125 3.887172 3.513856 2.199667 1.558759 18 H 3.924174 4.951105 4.280664 2.537616 2.251533 19 C 3.209694 3.718685 3.877785 3.877261 2.346153 20 H 2.790624 3.079792 3.915577 3.914755 2.886905 21 H 4.284367 4.711087 4.752343 4.751952 3.180625 22 O 3.434531 4.237814 4.331990 2.768528 2.382655 23 O 2.950091 3.452645 2.768852 4.331631 1.444113 16 17 18 19 20 16 H 0.000000 17 C 2.251550 0.000000 18 H 2.467431 1.106039 0.000000 19 C 3.133128 2.346146 3.133252 0.000000 20 H 3.848146 2.886799 3.848122 1.099039 0.000000 21 H 3.730930 3.180703 3.731205 1.098169 1.863670 22 O 3.124245 1.444106 2.018947 1.440023 2.085811 23 O 2.018968 2.382671 3.124448 1.439964 2.085776 21 22 23 21 H 0.000000 22 O 2.054258 0.000000 23 O 2.054146 2.304159 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 2.040345 -0.773383 -0.536271 2 6 0 0.723913 -1.302362 0.099003 3 6 0 0.724107 1.302412 0.098895 4 6 0 2.040196 0.773158 -0.536878 5 1 0 2.901570 -1.155660 0.039932 6 1 0 2.156965 -1.165942 -1.560131 7 1 0 2.901868 1.156140 0.038107 8 1 0 2.155751 1.164863 -1.561232 9 6 0 0.600739 -0.670590 1.469793 10 1 0 0.522931 -1.309444 2.334808 11 6 0 0.600881 0.670773 1.469712 12 1 0 0.523027 1.309725 2.334664 13 1 0 0.707316 2.408485 0.144494 14 1 0 0.706861 -2.408430 0.144634 15 6 0 -0.427812 0.779462 -0.802465 16 1 0 -0.405086 1.233876 -1.810576 17 6 0 -0.427726 -0.779297 -0.802558 18 1 0 -0.404738 -1.233555 -1.810746 19 6 0 -2.325754 -0.000102 0.335310 20 1 0 -2.107238 -0.000338 1.412407 21 1 0 -3.388634 0.000026 0.059155 22 8 0 -1.722752 -1.152090 -0.283543 23 8 0 -1.722739 1.152069 -0.283052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269290 1.1689226 1.0615072 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.855693381704 -1.461481915149 -1.013405369100 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 3.855693381704 -1.461481915149 -1.013405369100 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 3.855693381704 -1.461481915149 -1.013405369100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.855693381704 -1.461481915149 -1.013405369100 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.367997492101 -2.461107511892 0.187088510243 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.367997492101 -2.461107511892 0.187088510243 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.367997492101 -2.461107511892 0.187088510243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.367997492101 -2.461107511892 0.187088510243 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368363788925 2.461201986193 0.186884419821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.368363788925 2.461201986193 0.186884419821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.368363788925 2.461201986193 0.186884419821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368363788925 2.461201986193 0.186884419821 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.855411628425 1.461057028112 -1.014552432862 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 3.855411628425 1.461057028112 -1.014552432862 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 3.855411628425 1.461057028112 -1.014552432862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.855411628425 1.461057028112 -1.014552432862 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.483172816001 -2.183880649539 0.075460497848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.483172816001 -2.183880649539 0.075460497848 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.076073290047 -2.203310902267 -2.948220367516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.076073290047 -2.203310902267 -2.948220367516 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.483735679215 2.184788224502 0.072011747655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.483735679215 2.184788224502 0.072011747655 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.073778885086 2.201272216749 -2.950300955988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.073778885086 2.201272216749 -2.950300955988 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.135232290209 -1.267231468128 2.777506195942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.135232290209 -1.267231468128 2.777506195942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.135232290209 -1.267231468128 2.777506195942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.135232290209 -1.267231468128 2.777506195942 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.988196555305 -2.474490576288 4.412147646780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.988196555305 -2.474490576288 4.412147646780 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.135500471658 1.267577246675 2.777353128125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 1.135500471658 1.267577246675 2.777353128125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 1.135500471658 1.267577246675 2.777353128125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.135500471658 1.267577246675 2.777353128125 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.988377657254 2.475021529468 4.411875526216 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 0.988377657254 2.475021529468 4.411875526216 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.336633265772 4.551377037173 0.273054041754 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 1.336633265772 4.551377037173 0.273054041754 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.335774013739 -4.551273118270 0.273318603413 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 1.335774013739 -4.551273118270 0.273318603413 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.808447586096 1.472969567887 -1.516439127317 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.808447586096 1.472969567887 -1.516439127317 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.808447586096 1.472969567887 -1.516439127317 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.808447586096 1.472969567887 -1.516439127317 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.765501724089 2.331687581541 -3.421492828866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.765501724089 2.331687581541 -3.421492828866 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.808284884109 -1.472658049273 -1.516614871847 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 48 SP 3 bf 125 - 128 -0.808284884109 -1.472658049273 -1.516614871847 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 49 SP 1 bf 129 - 132 -0.808284884109 -1.472658049273 -1.516614871847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.808284884109 -1.472658049273 -1.516614871847 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.764843805696 -2.331081260209 -3.421814082309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.764843805696 -2.331081260209 -3.421814082309 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.395038089406 -0.000193121082 0.633644023527 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 C19 Shell 54 SP 3 bf 142 - 145 -4.395038089406 -0.000193121082 0.633644023527 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 C19 Shell 55 SP 1 bf 146 - 149 -4.395038089406 -0.000193121082 0.633644023527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.395038089406 -0.000193121082 0.633644023527 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -3.982102693724 -0.000639070439 2.669062372080 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 -3.982102693724 -0.000639070439 2.669062372080 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.403590201542 0.000048637349 0.111786703300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.403590201542 0.000048637349 0.111786703300 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.255529314702 -2.177134877677 -0.535818662988 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 62 SP 3 bf 161 - 164 -3.255529314702 -2.177134877677 -0.535818662988 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 63 SP 1 bf 165 - 168 -3.255529314702 -2.177134877677 -0.535818662988 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.255529314702 -2.177134877677 -0.535818662988 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.255505022527 2.177094598948 -0.534890807456 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.255505022527 2.177094598948 -0.534890807456 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.255505022527 2.177094598948 -0.534890807456 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.255505022527 2.177094598948 -0.534890807456 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3874737373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580885731 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14337 -19.14337 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06220 -0.97496 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52570 -0.49653 -0.49607 -0.47688 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38817 -0.38001 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31700 -0.30649 -0.30441 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11845 0.12087 Alpha virt. eigenvalues -- 0.13804 0.13864 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16432 0.18111 0.18347 0.19329 0.20297 Alpha virt. eigenvalues -- 0.20974 0.22030 0.22513 0.23266 0.23915 Alpha virt. eigenvalues -- 0.25362 0.28705 0.30579 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50692 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53516 0.56051 0.56512 0.58066 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61548 0.63633 0.64229 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70674 0.73101 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80416 0.81912 0.82142 0.84076 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88539 0.89105 0.90076 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97224 0.98333 1.01664 Alpha virt. eigenvalues -- 1.06265 1.10887 1.11575 1.14434 1.17301 Alpha virt. eigenvalues -- 1.19065 1.21364 1.26271 1.28300 1.30350 Alpha virt. eigenvalues -- 1.39413 1.39421 1.47807 1.48993 1.50923 Alpha virt. eigenvalues -- 1.58530 1.62196 1.64341 1.68473 1.70447 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74897 1.75293 1.76024 Alpha virt. eigenvalues -- 1.80418 1.82715 1.83031 1.86332 1.86744 Alpha virt. eigenvalues -- 1.92177 1.95435 1.96246 1.96574 1.98459 Alpha virt. eigenvalues -- 2.02642 2.03324 2.05959 2.06117 2.10107 Alpha virt. eigenvalues -- 2.10347 2.13526 2.20948 2.21994 2.22746 Alpha virt. eigenvalues -- 2.24038 2.27068 2.29008 2.30055 2.36055 Alpha virt. eigenvalues -- 2.39367 2.40475 2.43589 2.43875 2.46793 Alpha virt. eigenvalues -- 2.47783 2.54220 2.59411 2.61428 2.65744 Alpha virt. eigenvalues -- 2.66298 2.69369 2.69573 2.70084 2.74808 Alpha virt. eigenvalues -- 2.77576 2.84214 2.86884 2.89207 2.92708 Alpha virt. eigenvalues -- 2.97418 3.13476 4.00057 4.17346 4.18045 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42951 4.43192 4.56431 Alpha virt. eigenvalues -- 4.56629 4.71900 4.98231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14337 -19.14337 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 2 2S -0.00010 0.00010 -0.00005 -0.00016 -0.00019 3 2PX 0.00003 -0.00003 -0.00001 0.00010 0.00014 4 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 6 3S 0.00061 -0.00054 0.00020 0.00044 0.00043 7 3PX -0.00041 0.00030 -0.00024 -0.00040 -0.00083 8 3PY 0.00009 0.00007 0.00011 -0.00009 -0.00040 9 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 10 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 11 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00009 12 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 13 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S -0.00001 0.00001 0.00005 0.00133 0.00133 17 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 18 2PX 0.00004 -0.00005 0.00003 0.00007 -0.00021 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 21 3S -0.00014 -0.00002 -0.00135 0.00340 0.00609 22 3PX -0.00019 0.00035 0.00021 -0.00179 -0.00277 23 3PY 0.00001 -0.00016 -0.00075 0.00048 0.00163 24 3PZ 0.00006 -0.00025 -0.00046 -0.00055 -0.00020 25 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 26 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 27 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 28 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 29 4XZ 0.00002 -0.00001 0.00003 -0.00006 -0.00006 30 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 0.00001 0.00005 0.00135 -0.00131 32 2S 0.00006 0.00006 0.00020 -0.00024 0.00047 33 2PX -0.00005 -0.00004 0.00003 0.00007 0.00021 34 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00013 -0.00005 -0.00135 0.00347 -0.00605 37 3PX 0.00025 0.00031 0.00021 -0.00183 0.00275 38 3PY 0.00004 0.00016 0.00074 -0.00049 0.00162 39 3PZ -0.00010 -0.00024 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00013 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 43 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 47 2S 0.00012 0.00009 -0.00005 -0.00017 0.00019 48 2PX -0.00003 -0.00002 -0.00001 0.00011 -0.00014 49 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 51 3S -0.00070 -0.00042 0.00020 0.00046 -0.00042 52 3PX 0.00045 0.00022 -0.00024 -0.00041 0.00082 53 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 54 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 55 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 57 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 59 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 62 2S 0.00012 -0.00007 0.00009 0.00041 0.00060 63 6 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 64 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 65 7 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 66 2S -0.00013 -0.00005 0.00009 0.00042 -0.00059 67 8 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 68 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 69 9 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 70 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 71 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 72 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 73 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 74 3S 0.00019 0.00022 0.00100 -0.00006 0.00293 75 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 76 3PY 0.00007 0.00006 -0.00010 0.00042 0.00226 77 3PZ -0.00006 -0.00019 -0.00053 -0.00038 -0.00102 78 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 79 4YY -0.00004 0.00001 -0.00005 -0.00008 -0.00020 80 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 81 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 82 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 83 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 84 10 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 85 2S 0.00000 0.00009 0.00000 0.00027 0.00062 86 11 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 87 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00057 88 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 89 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 90 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 91 3S -0.00015 0.00025 0.00100 -0.00003 -0.00294 92 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 93 3PY 0.00006 -0.00007 0.00010 -0.00045 0.00225 94 3PZ 0.00002 -0.00019 -0.00053 -0.00039 0.00102 95 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 96 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 97 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 98 4XY -0.00002 0.00000 -0.00001 0.00007 -0.00009 99 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 100 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 101 12 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 102 2S 0.00002 0.00009 0.00000 0.00027 -0.00062 103 13 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 104 2S -0.00004 -0.00006 -0.00021 0.00004 -0.00002 105 14 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 106 2S 0.00002 -0.00006 -0.00021 0.00005 0.00002 107 15 C 1S 0.00001 -0.00001 -0.00021 0.70655 -0.69825 108 2S 0.00010 0.00013 -0.00042 0.03528 -0.03622 109 2PX -0.00026 -0.00017 0.00001 -0.00037 0.00025 110 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 111 2PZ 0.00010 0.00005 -0.00003 0.00039 -0.00045 112 3S -0.00164 -0.00097 0.00126 -0.01079 0.02550 113 3PX 0.00138 0.00059 -0.00063 -0.00022 -0.00001 114 3PY -0.00030 -0.00035 -0.00049 -0.00069 -0.00485 115 3PZ -0.00040 -0.00002 0.00088 -0.00161 0.00469 116 4XX 0.00021 0.00012 0.00008 -0.00617 0.00581 117 4YY 0.00010 0.00000 -0.00008 -0.00643 0.00573 118 4ZZ 0.00005 0.00002 -0.00008 -0.00610 0.00565 119 4XY -0.00007 -0.00007 0.00004 -0.00005 -0.00001 120 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 121 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 122 16 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00013 123 2S 0.00001 0.00010 0.00024 0.00151 -0.00096 124 17 C 1S -0.00001 0.00000 -0.00021 0.69789 0.70691 125 2S -0.00007 0.00014 -0.00042 0.03484 0.03665 126 2PX 0.00022 -0.00022 0.00001 -0.00037 -0.00025 127 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 128 2PZ -0.00009 0.00007 -0.00003 0.00038 0.00046 129 3S 0.00143 -0.00125 0.00126 -0.01048 -0.02563 130 3PX -0.00125 0.00083 -0.00063 -0.00022 0.00000 131 3PY -0.00023 0.00040 0.00049 0.00075 -0.00484 132 3PZ 0.00039 -0.00009 0.00088 -0.00156 -0.00471 133 4XX -0.00018 0.00015 0.00008 -0.00610 -0.00589 134 4YY -0.00010 0.00002 -0.00008 -0.00636 -0.00581 135 4ZZ -0.00005 0.00003 -0.00008 -0.00603 -0.00573 136 4XY -0.00006 0.00008 -0.00004 0.00005 -0.00001 137 4XZ 0.00005 -0.00006 -0.00013 -0.00006 -0.00004 138 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 139 18 H 1S -0.00007 0.00009 0.00005 -0.00020 0.00013 140 2S 0.00001 0.00010 0.00024 0.00150 0.00098 141 19 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 142 2S 0.00003 0.00033 0.04861 -0.00070 0.00000 143 2PX 0.00002 0.00017 0.00070 -0.00006 0.00000 144 2PY 0.00041 -0.00004 0.00000 0.00000 0.00018 145 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 146 3S -0.00027 -0.00293 -0.01442 0.00287 0.00002 147 3PX -0.00005 -0.00056 -0.00115 0.00176 0.00001 148 3PY -0.00110 0.00010 0.00000 0.00000 0.00002 149 3PZ 0.00007 0.00078 0.00023 -0.00023 0.00000 150 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 151 4YY 0.00004 0.00041 -0.00876 -0.00007 0.00000 152 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 153 4XY 0.00014 -0.00001 0.00000 0.00000 0.00001 154 4XZ -0.00001 -0.00009 0.00003 -0.00019 0.00000 155 4YZ -0.00018 0.00002 0.00000 0.00000 0.00002 156 20 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 157 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 158 21 H 1S 0.00002 0.00018 -0.00020 0.00000 0.00000 159 2S 0.00001 0.00011 0.00232 0.00038 0.00000 160 22 O 1S -0.63487 0.76317 -0.00010 -0.00006 -0.00018 161 2S -0.01641 0.01979 -0.00015 -0.00011 -0.00066 162 2PX -0.00022 0.00026 0.00009 -0.00008 -0.00006 163 2PY -0.00052 0.00059 -0.00002 0.00000 -0.00002 164 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 165 3S -0.00841 0.01008 0.00201 0.00119 0.00549 166 3PX -0.00034 0.00022 -0.00064 0.00059 0.00151 167 3PY -0.00017 0.00042 0.00003 -0.00034 0.00063 168 3PZ 0.00007 -0.00007 0.00033 -0.00035 -0.00001 169 4XX 0.00527 -0.00631 -0.00025 -0.00036 -0.00056 170 4YY 0.00525 -0.00639 -0.00052 -0.00004 -0.00048 171 4ZZ 0.00525 -0.00630 -0.00010 -0.00017 -0.00041 172 4XY -0.00001 -0.00001 0.00015 -0.00008 -0.00009 173 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 174 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 175 23 O 1S 0.76317 0.63487 -0.00010 -0.00007 0.00018 176 2S 0.01973 0.01647 -0.00015 -0.00012 0.00066 177 2PX 0.00026 0.00022 0.00009 -0.00008 0.00006 178 2PY -0.00062 -0.00049 0.00002 0.00000 -0.00002 179 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 180 3S 0.01011 0.00838 0.00201 0.00125 -0.00547 181 3PX 0.00038 0.00015 -0.00064 0.00061 -0.00151 182 3PY -0.00025 -0.00038 -0.00003 0.00034 0.00063 183 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00000 184 4XX -0.00633 -0.00525 -0.00025 -0.00036 0.00055 185 4YY -0.00632 -0.00533 -0.00052 -0.00004 0.00048 186 4ZZ -0.00631 -0.00524 -0.00010 -0.00017 0.00041 187 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 188 4XZ 0.00001 0.00004 0.00016 0.00020 -0.00026 189 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 1 1 C 1S -0.01114 0.01277 0.69481 0.70940 0.00086 2 2S 0.00000 0.00038 0.03488 0.03636 -0.00030 3 2PX 0.00038 -0.00006 -0.00016 -0.00019 0.00003 4 2PY -0.00008 -0.00001 0.00003 0.00008 -0.00009 5 2PZ -0.00020 0.00003 0.00004 0.00003 -0.00016 6 3S -0.01016 0.00378 -0.00979 -0.01951 0.00095 7 3PX 0.00357 -0.00139 0.00081 0.00159 -0.00044 8 3PY -0.00116 -0.00038 0.00094 -0.00306 0.00011 9 3PZ -0.00141 0.00061 -0.00031 -0.00056 0.00090 10 4XX 0.00013 -0.00031 -0.00632 -0.00617 -0.00007 11 4YY 0.00019 -0.00024 -0.00658 -0.00603 -0.00013 12 4ZZ 0.00016 -0.00027 -0.00622 -0.00609 -0.00007 13 4XY 0.00013 -0.00015 -0.00007 0.00003 0.00000 14 4XZ 0.00000 0.00004 0.00007 0.00007 -0.00009 15 4YZ -0.00007 0.00008 0.00002 -0.00001 -0.00002 16 2 C 1S -0.66115 0.74123 -0.01213 -0.01217 -0.00835 17 2S -0.03585 0.03761 -0.00073 -0.00074 -0.00038 18 2PX -0.00011 0.00002 -0.00008 0.00011 0.00003 19 2PY -0.00082 0.00027 -0.00002 0.00002 0.00002 20 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S 0.02926 -0.01652 0.00256 0.00356 0.00123 22 3PX -0.00062 0.00032 0.00119 0.00119 -0.00032 23 3PY 0.00975 -0.00187 0.00001 0.00031 0.00001 24 3PZ -0.00006 0.00000 -0.00064 -0.00059 0.00120 25 4XX 0.00545 -0.00663 -0.00010 -0.00008 -0.00001 26 4YY 0.00520 -0.00633 0.00005 -0.00003 0.00010 27 4ZZ 0.00534 -0.00657 -0.00005 -0.00003 -0.00014 28 4XY -0.00005 0.00003 -0.00004 -0.00004 -0.00002 29 4XZ 0.00001 0.00000 0.00006 0.00008 0.00000 30 4YZ 0.00005 -0.00001 0.00001 0.00001 -0.00003 31 3 C 1S 0.74170 0.66062 -0.01238 0.01193 -0.00835 32 2S 0.03992 0.03326 -0.00074 0.00072 -0.00038 33 2PX 0.00011 0.00000 -0.00008 -0.00011 0.00003 34 2PY -0.00084 -0.00018 0.00002 0.00002 -0.00002 35 2PZ -0.00004 0.00002 0.00001 0.00014 -0.00006 36 3S -0.03096 -0.01306 0.00263 -0.00351 0.00123 37 3PX 0.00066 0.00025 0.00122 -0.00117 -0.00032 38 3PY 0.00990 0.00074 -0.00002 0.00031 -0.00001 39 3PZ 0.00006 -0.00001 -0.00065 0.00058 0.00120 40 4XX -0.00617 -0.00596 -0.00010 0.00008 -0.00001 41 4YY -0.00589 -0.00569 0.00005 0.00003 0.00010 42 4ZZ -0.00605 -0.00591 -0.00005 0.00003 -0.00014 43 4XY -0.00006 -0.00002 0.00004 -0.00004 0.00002 44 4XZ -0.00001 0.00000 0.00006 -0.00008 0.00000 45 4YZ 0.00005 0.00001 -0.00001 0.00001 0.00003 46 4 C 1S 0.01253 0.01141 0.70914 -0.69506 0.00086 47 2S 0.00004 0.00038 0.03562 -0.03564 -0.00030 48 2PX -0.00038 -0.00002 -0.00016 0.00018 0.00003 49 2PY -0.00008 0.00002 -0.00003 0.00008 0.00009 50 2PZ 0.00020 0.00001 0.00004 -0.00003 -0.00016 51 3S 0.01053 0.00259 -0.01019 0.01931 0.00095 52 3PX -0.00371 -0.00097 0.00084 -0.00158 -0.00043 53 3PY -0.00111 0.00051 -0.00088 -0.00308 -0.00010 54 3PZ 0.00148 0.00044 -0.00032 0.00056 0.00089 55 4XX -0.00017 -0.00029 -0.00644 0.00603 -0.00007 56 4YY -0.00022 -0.00021 -0.00670 0.00589 -0.00013 57 4ZZ -0.00019 -0.00025 -0.00634 0.00596 -0.00007 58 4XY 0.00014 0.00014 0.00007 0.00003 0.00000 59 4XZ 0.00001 0.00004 0.00007 -0.00007 -0.00009 60 4YZ -0.00008 -0.00007 -0.00002 -0.00001 0.00002 61 5 H 1S 0.00030 -0.00012 -0.00011 0.00023 -0.00014 62 2S 0.00001 -0.00009 0.00174 0.00186 -0.00012 63 6 H 1S 0.00035 -0.00014 -0.00009 0.00028 0.00001 64 2S 0.00014 -0.00012 0.00179 0.00193 0.00050 65 7 H 1S -0.00031 -0.00009 -0.00010 -0.00023 -0.00014 66 2S -0.00002 -0.00009 0.00178 -0.00182 -0.00012 67 8 H 1S -0.00037 -0.00009 -0.00009 -0.00028 0.00001 68 2S -0.00015 -0.00010 0.00183 -0.00189 0.00050 69 9 C 1S -0.00736 0.00866 -0.00113 -0.00094 0.70193 70 2S -0.00020 0.00020 -0.00037 -0.00049 0.03498 71 2PX -0.00004 0.00003 -0.00004 0.00000 -0.00008 72 2PY -0.00007 0.00001 -0.00009 0.00004 -0.00011 73 2PZ 0.00024 -0.00001 0.00011 0.00014 -0.00031 74 3S -0.01061 0.00383 0.00050 0.00294 -0.00753 75 3PX -0.00053 0.00008 0.00012 0.00025 0.00015 76 3PY -0.00119 -0.00050 0.00033 0.00152 0.00036 77 3PZ 0.00618 -0.00181 -0.00059 -0.00139 0.00132 78 4XX 0.00011 -0.00022 -0.00008 -0.00009 -0.00664 79 4YY 0.00010 -0.00012 -0.00008 -0.00013 -0.00652 80 4ZZ 0.00007 -0.00021 -0.00007 -0.00007 -0.00655 81 4XY -0.00002 0.00003 0.00004 0.00005 0.00000 82 4XZ 0.00002 0.00000 -0.00008 -0.00008 -0.00004 83 4YZ 0.00011 -0.00018 0.00005 -0.00003 -0.00014 84 10 H 1S -0.00003 -0.00016 0.00007 0.00007 -0.00038 85 2S -0.00120 0.00021 0.00025 0.00056 0.00116 86 11 C 1S 0.00831 0.00776 -0.00115 0.00091 0.70182 87 2S 0.00023 0.00017 -0.00038 0.00048 0.03497 88 2PX 0.00004 0.00002 -0.00005 0.00000 -0.00008 89 2PY -0.00007 0.00000 0.00009 0.00005 0.00011 90 2PZ -0.00024 0.00002 0.00012 -0.00014 -0.00031 91 3S 0.01098 0.00259 0.00057 -0.00293 -0.00752 92 3PX 0.00054 0.00002 0.00013 -0.00025 0.00015 93 3PY -0.00112 0.00063 -0.00036 0.00151 -0.00037 94 3PZ -0.00635 -0.00109 -0.00062 0.00137 0.00132 95 4XX -0.00014 -0.00021 -0.00009 0.00009 -0.00664 96 4YY -0.00011 -0.00010 -0.00008 0.00013 -0.00652 97 4ZZ -0.00009 -0.00020 -0.00007 0.00007 -0.00655 98 4XY -0.00003 -0.00003 -0.00004 0.00005 -0.00001 99 4XZ -0.00002 0.00000 -0.00008 0.00008 -0.00004 100 4YZ 0.00012 0.00017 -0.00004 -0.00003 0.00014 101 12 H 1S 0.00001 -0.00016 0.00007 -0.00007 -0.00038 102 2S 0.00121 0.00007 0.00026 -0.00056 0.00116 103 13 H 1S -0.00010 0.00001 -0.00015 0.00013 -0.00006 104 2S -0.00016 0.00182 -0.00010 0.00027 -0.00012 105 14 H 1S 0.00010 0.00000 -0.00015 -0.00013 -0.00006 106 2S 0.00037 0.00179 -0.00010 -0.00027 -0.00012 107 15 C 1S -0.00176 -0.00146 0.00004 -0.00002 0.00001 108 2S -0.00110 -0.00037 -0.00011 0.00015 -0.00031 109 2PX 0.00027 0.00005 -0.00006 0.00006 -0.00006 110 2PY -0.00008 0.00009 0.00000 0.00004 0.00014 111 2PZ 0.00010 -0.00006 0.00006 -0.00007 -0.00014 112 3S 0.01378 0.00317 -0.00016 -0.00024 0.00109 113 3PX 0.00254 0.00069 0.00084 -0.00137 -0.00010 114 3PY -0.00166 0.00053 -0.00020 0.00037 -0.00012 115 3PZ 0.00466 0.00102 -0.00054 0.00130 0.00096 116 4XX 0.00003 -0.00016 -0.00003 0.00003 -0.00004 117 4YY -0.00013 -0.00014 -0.00005 0.00007 -0.00015 118 4ZZ -0.00018 -0.00020 -0.00008 0.00008 -0.00004 119 4XY -0.00011 -0.00012 0.00003 0.00005 -0.00001 120 4XZ -0.00006 -0.00006 0.00006 -0.00003 0.00001 121 4YZ -0.00011 -0.00006 -0.00003 0.00000 0.00004 122 16 H 1S -0.00021 -0.00008 -0.00002 0.00016 0.00004 123 2S 0.00050 0.00001 -0.00033 0.00051 0.00038 124 17 C 1S 0.00158 -0.00166 0.00004 0.00002 0.00001 125 2S 0.00105 -0.00050 -0.00010 -0.00015 -0.00031 126 2PX -0.00026 0.00008 -0.00006 -0.00006 -0.00006 127 2PY -0.00009 -0.00008 0.00000 0.00004 -0.00014 128 2PZ -0.00011 -0.00005 0.00006 0.00007 -0.00014 129 3S -0.01332 0.00473 -0.00016 0.00023 0.00109 130 3PX -0.00244 0.00098 0.00081 0.00138 -0.00010 131 3PY -0.00171 -0.00033 0.00019 0.00038 0.00012 132 3PZ -0.00451 0.00155 -0.00051 -0.00132 0.00096 133 4XX -0.00004 -0.00016 -0.00003 -0.00003 -0.00004 134 4YY 0.00012 -0.00016 -0.00005 -0.00007 -0.00015 135 4ZZ 0.00015 -0.00022 -0.00008 -0.00008 -0.00004 136 4XY -0.00010 0.00013 -0.00003 0.00005 0.00001 137 4XZ 0.00005 -0.00007 0.00006 0.00004 0.00001 138 4YZ -0.00010 0.00008 0.00003 0.00000 -0.00004 139 18 H 1S 0.00020 -0.00010 -0.00002 -0.00016 0.00004 140 2S -0.00050 0.00007 -0.00032 -0.00051 0.00038 141 19 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 142 2S 0.00001 0.00021 -0.00004 0.00000 -0.00017 143 2PX 0.00001 0.00009 -0.00001 0.00000 -0.00022 144 2PY 0.00009 -0.00001 0.00000 -0.00002 0.00000 145 2PZ 0.00000 0.00006 0.00003 0.00000 -0.00012 146 3S -0.00005 -0.00093 -0.00005 0.00000 0.00105 147 3PX -0.00005 -0.00089 -0.00011 0.00000 0.00168 148 3PY -0.00028 0.00002 0.00000 -0.00014 0.00000 149 3PZ -0.00001 -0.00025 -0.00011 0.00000 -0.00024 150 4XX 0.00000 0.00001 0.00000 0.00000 -0.00014 151 4YY 0.00000 0.00006 0.00003 0.00000 0.00000 152 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00001 153 4XY 0.00001 0.00000 0.00000 -0.00001 0.00000 154 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00010 155 4YZ 0.00001 0.00000 0.00000 0.00004 0.00000 156 20 H 1S 0.00001 0.00015 0.00001 0.00000 -0.00040 157 2S 0.00002 0.00026 0.00012 0.00000 0.00056 158 21 H 1S 0.00000 -0.00004 -0.00001 0.00000 0.00011 159 2S -0.00002 -0.00035 -0.00004 0.00000 0.00066 160 22 O 1S -0.00003 -0.00001 -0.00006 -0.00005 0.00008 161 2S -0.00019 -0.00004 -0.00027 -0.00023 0.00040 162 2PX 0.00004 -0.00004 -0.00005 -0.00004 0.00003 163 2PY 0.00001 0.00000 0.00000 0.00002 0.00003 164 2PZ -0.00002 -0.00002 0.00001 0.00002 -0.00001 165 3S 0.00173 -0.00013 0.00142 0.00144 -0.00223 166 3PX 0.00095 -0.00024 0.00050 0.00057 -0.00042 167 3PY 0.00032 0.00004 0.00011 -0.00003 -0.00064 168 3PZ 0.00006 0.00022 -0.00010 -0.00014 -0.00019 169 4XX 0.00007 -0.00005 -0.00012 -0.00008 0.00021 170 4YY -0.00003 -0.00008 -0.00020 -0.00017 0.00012 171 4ZZ -0.00010 0.00000 -0.00020 -0.00017 0.00025 172 4XY 0.00008 -0.00003 0.00003 0.00002 -0.00005 173 4XZ -0.00004 0.00005 -0.00001 0.00001 -0.00001 174 4YZ 0.00002 -0.00002 0.00000 -0.00001 -0.00005 175 23 O 1S 0.00003 -0.00001 -0.00006 0.00005 0.00008 176 2S 0.00018 -0.00006 -0.00028 0.00023 0.00040 177 2PX -0.00005 -0.00003 -0.00005 0.00004 0.00003 178 2PY 0.00001 -0.00001 0.00000 0.00002 -0.00003 179 2PZ 0.00002 -0.00003 0.00001 -0.00002 -0.00001 180 3S -0.00173 0.00007 0.00145 -0.00141 -0.00223 181 3PX -0.00097 -0.00013 0.00051 -0.00056 -0.00042 182 3PY 0.00031 -0.00007 -0.00011 -0.00003 0.00064 183 3PZ -0.00003 0.00022 -0.00011 0.00014 -0.00019 184 4XX -0.00007 -0.00005 -0.00012 0.00008 0.00021 185 4YY 0.00002 -0.00008 -0.00020 0.00017 0.00012 186 4ZZ 0.00010 -0.00001 -0.00020 0.00017 0.00025 187 4XY 0.00009 0.00002 -0.00003 0.00001 0.00005 188 4XZ 0.00004 0.00005 -0.00001 -0.00001 -0.00001 189 4YZ 0.00003 0.00002 0.00000 -0.00001 0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18334 -1.06220 -0.97496 -0.86205 -0.74931 1 1 C 1S -0.00061 -0.00237 -0.00138 -0.07167 0.05927 2 2S 0.00044 0.00612 0.00448 0.13432 -0.11402 3 2PX -0.00003 -0.00339 -0.00240 -0.03500 0.04033 4 2PY -0.00004 0.00072 -0.00142 0.02010 0.05594 5 2PZ 0.00014 0.00049 -0.00007 0.01695 -0.01893 6 3S -0.00244 -0.00212 -0.00929 0.08715 -0.09248 7 3PX 0.00044 0.00395 0.00755 -0.00055 0.00505 8 3PY -0.00101 0.00009 -0.00593 0.00370 0.01222 9 3PZ -0.00170 0.00091 0.00354 0.00060 -0.00083 10 4XX 0.00009 0.00035 0.00016 0.00125 -0.00515 11 4YY 0.00011 0.00035 -0.00009 0.00115 0.00727 12 4ZZ 0.00007 0.00028 0.00017 -0.00141 -0.00137 13 4XY 0.00004 -0.00008 0.00036 -0.00029 -0.00287 14 4XZ 0.00007 -0.00016 -0.00001 -0.00207 0.00274 15 4YZ -0.00007 -0.00012 -0.00011 0.00012 0.00128 16 2 C 1S 0.00791 -0.01078 -0.01179 -0.09034 0.12112 17 2S 0.00002 0.01964 0.01808 0.16405 -0.23405 18 2PX -0.00001 -0.01187 -0.01427 0.00527 -0.00667 19 2PY -0.00002 0.00559 0.00151 0.04584 -0.00233 20 2PZ -0.00019 -0.00409 -0.00513 0.00409 0.00186 21 3S -0.00079 0.00814 0.03364 0.14093 -0.19707 22 3PX -0.00016 0.00118 -0.00872 0.00487 -0.00710 23 3PY 0.00009 0.00094 0.01207 0.02530 -0.00054 24 3PZ -0.00069 -0.00265 0.00069 -0.00291 0.00229 25 4XX -0.00004 0.00211 0.00279 -0.00250 0.00232 26 4YY 0.00000 0.00005 -0.00039 0.00067 0.00116 27 4ZZ 0.00013 0.00021 -0.00025 -0.00084 0.00137 28 4XY -0.00002 -0.00097 -0.00117 0.00061 -0.00063 29 4XZ -0.00002 0.00150 0.00162 -0.00054 0.00044 30 4YZ 0.00008 -0.00061 -0.00047 0.00090 0.00018 31 3 C 1S -0.00792 -0.01078 0.01178 -0.09033 -0.12110 32 2S -0.00002 0.01963 -0.01806 0.16405 0.23409 33 2PX 0.00001 -0.01187 0.01426 0.00526 0.00576 34 2PY -0.00002 -0.00559 0.00151 -0.04584 -0.00201 35 2PZ 0.00019 -0.00409 0.00513 0.00409 -0.00502 36 3S 0.00079 0.00818 -0.03363 0.14094 0.19691 37 3PX 0.00016 0.00117 0.00873 0.00486 0.00696 38 3PY 0.00009 -0.00095 0.01208 -0.02531 -0.00019 39 3PZ 0.00069 -0.00264 -0.00070 -0.00291 -0.00297 40 4XX 0.00004 0.00211 -0.00279 -0.00250 -0.00213 41 4YY 0.00000 0.00005 0.00039 0.00067 -0.00119 42 4ZZ -0.00013 0.00021 0.00025 -0.00084 -0.00150 43 4XY -0.00002 0.00097 -0.00117 -0.00061 -0.00057 44 4XZ 0.00002 0.00150 -0.00162 -0.00054 -0.00029 45 4YZ 0.00008 0.00061 -0.00047 -0.00090 0.00048 46 4 C 1S 0.00061 -0.00237 0.00138 -0.07167 -0.05989 47 2S -0.00044 0.00612 -0.00447 0.13432 0.11524 48 2PX 0.00003 -0.00339 0.00239 -0.03499 -0.04058 49 2PY -0.00004 -0.00072 -0.00142 -0.02009 0.05577 50 2PZ -0.00014 0.00049 0.00007 0.01697 0.01817 51 3S 0.00244 -0.00213 0.00929 0.08713 0.09345 52 3PX -0.00044 0.00396 -0.00754 -0.00055 -0.00512 53 3PY -0.00101 -0.00008 -0.00594 -0.00369 0.01217 54 3PZ 0.00170 0.00091 -0.00353 0.00059 0.00060 55 4XX -0.00009 0.00035 -0.00016 0.00125 0.00517 56 4YY -0.00011 0.00035 0.00009 0.00115 -0.00725 57 4ZZ -0.00007 0.00028 -0.00017 -0.00141 0.00134 58 4XY 0.00004 0.00008 0.00036 0.00029 -0.00286 59 4XZ -0.00007 -0.00016 0.00001 -0.00207 -0.00269 60 4YZ -0.00007 0.00012 -0.00011 -0.00013 0.00129 61 5 H 1S 0.00026 0.00059 0.00017 0.03147 -0.03652 62 2S 0.00019 -0.00170 -0.00310 0.00223 -0.00751 63 6 H 1S -0.00004 0.00143 0.00176 0.03125 -0.03685 64 2S -0.00074 0.00015 0.00019 0.00345 -0.00758 65 7 H 1S -0.00026 0.00059 -0.00016 0.03146 0.03667 66 2S -0.00019 -0.00171 0.00309 0.00223 0.00754 67 8 H 1S 0.00004 0.00143 -0.00176 0.03126 0.03749 68 2S 0.00074 0.00015 -0.00018 0.00345 0.00776 69 9 C 1S -0.70218 -0.00558 -0.00288 -0.08038 0.04925 70 2S -0.03587 0.00791 0.00449 0.15253 -0.09559 71 2PX -0.00003 -0.00199 -0.00169 0.00578 -0.00510 72 2PY -0.00027 0.00090 -0.00294 0.03539 0.05771 73 2PZ 0.00043 -0.00502 -0.00369 -0.04657 0.04518 74 3S 0.01789 0.00934 -0.00321 0.09069 -0.06568 75 3PX 0.00028 -0.00219 -0.00162 0.00050 -0.00129 76 3PY 0.00501 0.00067 -0.00138 -0.00118 0.01608 77 3PZ -0.00321 -0.00286 0.00553 -0.00042 0.00567 78 4XX 0.00649 -0.00053 0.00024 -0.00825 0.00456 79 4YY 0.00608 -0.00019 -0.00052 0.00248 0.00384 80 4ZZ 0.00630 0.00016 0.00040 0.00249 -0.00734 81 4XY -0.00001 0.00000 0.00010 0.00006 0.00041 82 4XZ 0.00003 0.00059 0.00055 -0.00129 0.00138 83 4YZ 0.00002 0.00017 0.00034 -0.00069 -0.00375 84 10 H 1S 0.00040 0.00114 0.00077 0.02825 -0.03141 85 2S -0.00022 0.00063 -0.00160 -0.00060 -0.00695 86 11 C 1S 0.70228 -0.00558 0.00288 -0.08038 -0.04504 87 2S 0.03587 0.00791 -0.00449 0.15253 0.08749 88 2PX 0.00003 -0.00199 0.00169 0.00577 0.00495 89 2PY -0.00027 -0.00090 -0.00294 -0.03540 0.06045 90 2PZ -0.00043 -0.00502 0.00369 -0.04656 -0.04543 91 3S -0.01789 0.00930 0.00322 0.09067 0.05955 92 3PX -0.00027 -0.00219 0.00162 0.00050 0.00131 93 3PY 0.00501 -0.00065 -0.00138 0.00119 0.01629 94 3PZ 0.00321 -0.00284 -0.00553 -0.00042 -0.00578 95 4XX -0.00649 -0.00053 -0.00024 -0.00825 -0.00415 96 4YY -0.00608 -0.00019 0.00052 0.00248 -0.00404 97 4ZZ -0.00630 0.00016 -0.00040 0.00249 0.00749 98 4XY -0.00001 0.00000 0.00010 -0.00006 0.00041 99 4XZ -0.00003 0.00059 -0.00055 -0.00129 -0.00132 100 4YZ 0.00002 -0.00017 0.00034 0.00069 -0.00387 101 12 H 1S -0.00040 0.00114 -0.00077 0.02824 0.02914 102 2S 0.00022 0.00063 0.00160 -0.00060 0.00650 103 13 H 1S 0.00000 0.00328 -0.00498 0.03508 0.07498 104 2S -0.00026 0.00196 -0.00457 0.00829 0.01672 105 14 H 1S 0.00000 0.00329 0.00498 0.03508 -0.07492 106 2S 0.00026 0.00196 0.00457 0.00829 -0.01679 107 15 C 1S -0.00003 -0.05428 0.04595 -0.05320 -0.04845 108 2S -0.00064 0.10051 -0.09468 0.10274 0.09408 109 2PX 0.00000 -0.05803 0.06305 0.04923 0.05524 110 2PY -0.00005 -0.00743 -0.03604 -0.01631 0.04514 111 2PZ -0.00021 0.02652 -0.02781 0.01955 0.02159 112 3S 0.00364 0.04101 0.00728 0.06526 0.08954 113 3PX -0.00025 0.00452 -0.01599 0.00623 0.01420 114 3PY -0.00122 -0.00332 -0.01267 -0.00454 0.00430 115 3PZ 0.00244 0.00089 0.01980 0.00254 0.00653 116 4XX -0.00011 0.00729 -0.00954 -0.00251 0.00029 117 4YY -0.00013 -0.00135 0.00839 0.00105 -0.00510 118 4ZZ -0.00011 -0.00308 0.00104 -0.00033 0.00198 119 4XY -0.00001 -0.00168 0.00530 0.00074 0.00421 120 4XZ 0.00002 -0.00674 0.00713 0.00497 0.00592 121 4YZ -0.00007 -0.00023 -0.00153 -0.00044 0.00123 122 16 H 1S 0.00008 0.01645 -0.01902 0.02270 0.03084 123 2S 0.00084 0.00133 0.00183 0.00281 0.00748 124 17 C 1S 0.00003 -0.05427 -0.04596 -0.05320 0.04482 125 2S 0.00064 0.10050 0.09471 0.10274 -0.08684 126 2PX 0.00000 -0.05803 -0.06306 0.04924 -0.05535 127 2PY -0.00005 0.00742 -0.03605 0.01631 0.04634 128 2PZ 0.00021 0.02650 0.02780 0.01956 -0.02252 129 3S -0.00364 0.04103 -0.00727 0.06527 -0.08382 130 3PX 0.00025 0.00452 0.01599 0.00622 -0.01380 131 3PY -0.00122 0.00332 -0.01267 0.00454 0.00474 132 3PZ -0.00244 0.00090 -0.01979 0.00254 -0.00684 133 4XX 0.00011 0.00729 0.00954 -0.00251 -0.00045 134 4YY 0.00013 -0.00135 -0.00839 0.00105 0.00522 135 4ZZ 0.00011 -0.00308 -0.00105 -0.00033 -0.00214 136 4XY -0.00001 0.00168 0.00530 -0.00074 0.00425 137 4XZ -0.00002 -0.00674 -0.00712 0.00497 -0.00593 138 4YZ -0.00007 0.00023 -0.00153 0.00044 0.00130 139 18 H 1S -0.00008 0.01645 0.01903 0.02270 -0.02841 140 2S -0.00084 0.00133 -0.00183 0.00281 -0.00692 141 19 C 1S 0.00000 -0.08287 0.00000 0.03271 0.00157 142 2S 0.00000 0.16156 0.00000 -0.06623 -0.00326 143 2PX 0.00000 0.06010 0.00000 -0.00715 0.00010 144 2PY -0.00007 0.00003 -0.12258 0.00000 -0.04907 145 2PZ 0.00000 -0.05552 -0.00002 0.01728 0.00006 146 3S 0.00000 0.03277 0.00000 -0.03264 -0.00235 147 3PX 0.00000 -0.01011 0.00000 0.00127 0.00006 148 3PY 0.00016 0.00000 -0.00889 0.00000 -0.00704 149 3PZ 0.00000 0.01300 0.00000 -0.00085 -0.00014 150 4XX 0.00000 -0.00056 0.00000 0.00202 0.00006 151 4YY 0.00000 0.00734 -0.00001 -0.00221 -0.00003 152 4ZZ 0.00000 -0.00299 0.00001 0.00099 0.00004 153 4XY 0.00001 0.00000 -0.01668 0.00000 -0.00396 154 4XZ 0.00000 -0.00772 0.00000 0.00121 -0.00005 155 4YZ -0.00002 0.00000 0.01658 0.00000 0.00543 156 20 H 1S 0.00000 0.02737 0.00000 -0.01181 -0.00101 157 2S 0.00000 -0.00280 0.00000 -0.00100 -0.00019 158 21 H 1S 0.00000 0.02655 0.00000 -0.01709 -0.00105 159 2S 0.00000 0.00257 0.00000 -0.00340 -0.00026 160 22 O 1S 0.00000 -0.13090 -0.15088 0.02457 -0.02584 161 2S -0.00006 0.28206 0.32865 -0.05381 0.05796 162 2PX 0.00005 0.02733 0.03760 0.03019 -0.03423 163 2PY 0.00004 0.07842 0.05144 -0.01947 0.01687 164 2PZ 0.00004 0.00719 0.00313 -0.01236 0.01157 165 3S 0.00094 0.29363 0.36075 -0.06591 0.07420 166 3PX 0.00035 0.01477 0.03193 0.01230 -0.01298 167 3PY 0.00006 0.04849 0.03288 -0.01160 0.00806 168 3PZ -0.00005 0.00443 -0.00213 -0.00596 0.00542 169 4XX 0.00010 0.00153 0.00329 0.00352 -0.00323 170 4YY 0.00002 0.00520 -0.00208 -0.00190 0.00041 171 4ZZ -0.00001 -0.00626 -0.00668 0.00106 -0.00081 172 4XY 0.00000 0.00061 0.00221 0.00291 -0.00122 173 4XZ 0.00003 -0.00606 -0.00634 0.00030 -0.00020 174 4YZ -0.00002 0.00433 0.00229 -0.00192 0.00097 175 23 O 1S 0.00000 -0.13092 0.15086 0.02457 0.02617 176 2S 0.00006 0.28211 -0.32861 -0.05380 -0.05878 177 2PX -0.00005 0.02732 -0.03758 0.03020 0.03773 178 2PY 0.00004 -0.07843 0.05144 0.01947 0.01808 179 2PZ -0.00004 0.00715 -0.00311 -0.01235 -0.01395 180 3S -0.00093 0.29368 -0.36072 -0.06589 -0.07499 181 3PX -0.00035 0.01477 -0.03192 0.01231 0.01465 182 3PY 0.00006 -0.04850 0.03288 0.01160 0.00864 183 3PZ 0.00005 0.00440 0.00215 -0.00596 -0.00655 184 4XX -0.00010 0.00153 -0.00328 0.00352 0.00343 185 4YY -0.00002 0.00521 0.00208 -0.00190 -0.00061 186 4ZZ 0.00001 -0.00626 0.00668 0.00106 0.00077 187 4XY 0.00000 -0.00060 0.00220 -0.00291 -0.00151 188 4XZ -0.00003 -0.00607 0.00634 0.00030 0.00012 189 4YZ -0.00002 -0.00433 0.00229 0.00192 0.00119 16 17 18 19 20 O O O O O Eigenvalues -- -0.74901 -0.74084 -0.63566 -0.60869 -0.59304 1 1 C 1S 0.01825 -0.11811 0.04088 -0.07069 0.07850 2 2S -0.03599 0.22476 -0.08034 0.14012 -0.15798 3 2PX 0.00724 0.01651 -0.06412 0.01836 -0.01801 4 2PY -0.00415 0.04579 -0.03142 -0.07062 0.07929 5 2PZ 0.01881 -0.00815 0.00688 0.00975 0.03196 6 3S -0.02884 0.20275 -0.08505 0.14910 -0.16273 7 3PX 0.00182 0.00004 -0.01879 0.00615 -0.00856 8 3PY -0.00117 0.00814 -0.00687 -0.02612 0.03046 9 3PZ 0.00548 -0.00315 -0.00188 0.00053 0.01287 10 4XX -0.00074 -0.00435 0.00514 0.00019 -0.00073 11 4YY -0.00056 0.00351 -0.00219 -0.00826 0.00927 12 4ZZ 0.00093 -0.00183 -0.00128 0.00368 -0.00308 13 4XY 0.00022 -0.00176 0.00154 -0.00234 0.00250 14 4XZ -0.00132 0.00193 -0.00260 0.00075 -0.00363 15 4YZ 0.00002 0.00082 -0.00063 -0.00025 -0.00301 16 2 C 1S 0.00207 0.00118 -0.04985 -0.00361 -0.02407 17 2S -0.00559 -0.00243 0.09950 0.00619 0.05028 18 2PX 0.02180 0.07627 -0.03665 0.11095 -0.05197 19 2PY 0.00814 -0.00443 0.00441 0.00015 -0.00292 20 2PZ 0.08062 -0.03595 -0.03688 0.04080 0.13596 21 3S 0.00045 -0.00371 0.09690 0.00890 0.05393 22 3PX 0.00316 0.01239 -0.00240 0.03041 -0.01483 23 3PY 0.00906 -0.00365 0.00394 0.00253 -0.00254 24 3PZ 0.01743 -0.00460 -0.00881 0.01714 0.04215 25 4XX -0.00483 0.00434 -0.00492 0.00014 -0.00885 26 4YY 0.00093 -0.00061 0.00175 0.00001 0.00168 27 4ZZ 0.00351 -0.00358 -0.00331 -0.00074 0.00548 28 4XY 0.00142 0.00599 -0.00327 0.00371 -0.00181 29 4XZ -0.00368 -0.00538 0.00258 -0.00825 0.00090 30 4YZ 0.00759 -0.00358 -0.00356 0.00147 0.00492 31 3 C 1S -0.00270 0.00112 -0.04984 0.00356 0.02511 32 2S 0.00364 -0.00231 0.09949 -0.00609 -0.05241 33 2PX 0.02204 0.07627 -0.03657 -0.11096 0.05190 34 2PY -0.00822 0.00441 -0.00440 0.00017 -0.00389 35 2PZ 0.08049 -0.03598 -0.03687 -0.04077 -0.13629 36 3S 0.00822 -0.00362 0.09688 -0.00879 -0.05609 37 3PX 0.00344 0.01240 -0.00239 -0.03041 0.01486 38 3PY -0.00907 0.00365 -0.00394 0.00254 -0.00288 39 3PZ 0.01732 -0.00459 -0.00880 -0.01714 -0.04223 40 4XX -0.00492 0.00433 -0.00491 -0.00014 0.00890 41 4YY 0.00088 -0.00061 0.00175 0.00000 -0.00171 42 4ZZ 0.00346 -0.00358 -0.00331 0.00073 -0.00539 43 4XY -0.00144 -0.00600 0.00327 0.00371 -0.00179 44 4XZ -0.00369 -0.00538 0.00258 0.00825 -0.00089 45 4YZ -0.00758 0.00358 0.00355 0.00147 0.00493 46 4 C 1S 0.01592 -0.11814 0.04082 0.07072 -0.07879 47 2S -0.03151 0.22482 -0.08021 -0.14018 0.15858 48 2PX 0.00566 0.01650 -0.06412 -0.01842 0.01862 49 2PY 0.00635 -0.04576 0.03147 -0.07057 0.07859 50 2PZ 0.01953 -0.00811 0.00688 -0.00966 -0.03259 51 3S -0.02523 0.20283 -0.08490 -0.14916 0.16330 52 3PX 0.00163 0.00002 -0.01881 -0.00616 0.00873 53 3PY 0.00166 -0.00814 0.00688 -0.02611 0.03022 54 3PZ 0.00550 -0.00316 -0.00188 -0.00050 -0.01308 55 4XX -0.00054 -0.00434 0.00514 -0.00019 0.00068 56 4YY -0.00084 0.00350 -0.00220 0.00826 -0.00925 57 4ZZ 0.00098 -0.00184 -0.00128 -0.00368 0.00308 58 4XY -0.00034 0.00175 -0.00154 -0.00235 0.00255 59 4XZ -0.00142 0.00193 -0.00260 -0.00075 0.00368 60 4YZ 0.00003 -0.00082 0.00063 -0.00026 -0.00302 61 5 H 1S -0.00531 0.07113 -0.04465 0.07239 -0.07117 62 2S -0.00094 0.01794 -0.01673 0.02877 -0.02750 63 6 H 1S -0.01772 0.07167 -0.03055 0.06033 -0.08878 64 2S -0.00511 0.01538 -0.01184 0.02015 -0.03746 65 7 H 1S -0.00389 0.07116 -0.04460 -0.07242 0.07141 66 2S -0.00065 0.01796 -0.01671 -0.02878 0.02762 67 8 H 1S -0.01628 0.07168 -0.03047 -0.06034 0.08917 68 2S -0.00482 0.01537 -0.01181 -0.02015 0.03768 69 9 C 1S -0.10702 0.06233 0.04029 -0.01697 -0.08804 70 2S 0.20601 -0.12107 -0.07953 0.03376 0.17897 71 2PX 0.00355 0.01511 -0.00892 0.01362 -0.00551 72 2PY 0.07158 -0.04105 -0.04731 -0.02301 -0.12123 73 2PZ 0.00720 -0.00310 -0.05527 -0.00012 -0.00133 74 3S 0.15596 -0.09251 -0.07394 0.02803 0.15350 75 3PX -0.00062 0.00377 -0.00532 0.00380 -0.00367 76 3PY 0.00571 -0.00248 -0.00562 -0.00704 -0.04480 77 3PZ 0.00318 -0.00058 -0.01278 0.00458 0.00939 78 4XX -0.01053 0.00674 0.00333 -0.00101 -0.00736 79 4YY 0.00515 -0.00321 -0.00282 -0.00146 -0.00580 80 4ZZ -0.00391 0.00143 0.00448 0.00049 0.00612 81 4XY 0.00019 0.00022 -0.00070 -0.00116 0.00067 82 4XZ -0.00139 -0.00152 0.00119 -0.00228 -0.00057 83 4YZ -0.00322 0.00175 0.00238 -0.00076 -0.00353 84 10 H 1S 0.05757 -0.03430 -0.03738 0.01914 0.10587 85 2S 0.01145 -0.00728 -0.01283 0.00733 0.04466 86 11 C 1S -0.10888 0.06232 0.04030 0.01702 0.08756 87 2S 0.20962 -0.12103 -0.07953 -0.03386 -0.17800 88 2PX 0.00373 0.01512 -0.00890 -0.01361 0.00535 89 2PY -0.06925 0.04107 0.04730 -0.02293 -0.12254 90 2PZ 0.00542 -0.00313 -0.05528 0.00003 0.00244 91 3S 0.15841 -0.09249 -0.07394 -0.02812 -0.15263 92 3PX -0.00057 0.00377 -0.00531 -0.00380 0.00361 93 3PY -0.00506 0.00248 0.00562 -0.00702 -0.04507 94 3PZ 0.00296 -0.00059 -0.01278 -0.00461 -0.00906 95 4XX -0.01070 0.00673 0.00333 0.00102 0.00733 96 4YY 0.00499 -0.00321 -0.00282 0.00145 0.00584 97 4ZZ -0.00362 0.00143 0.00448 -0.00048 -0.00619 98 4XY -0.00017 -0.00022 0.00070 -0.00116 0.00067 99 4XZ -0.00145 -0.00152 0.00119 0.00228 0.00058 100 4YZ 0.00307 -0.00175 -0.00237 -0.00076 -0.00347 101 12 H 1S 0.05876 -0.03429 -0.03738 -0.01919 -0.10542 102 2S 0.01171 -0.00727 -0.01283 -0.00735 -0.04450 103 13 H 1S -0.00004 -0.00025 0.03406 -0.00258 -0.02444 104 2S 0.00227 -0.00084 0.01139 -0.00214 -0.00980 105 14 H 1S -0.00300 -0.00029 0.03406 0.00262 0.02319 106 2S 0.00161 -0.00085 0.01139 0.00215 0.00922 107 15 C 1S 0.09046 0.05710 -0.02977 -0.09128 -0.03047 108 2S -0.18075 -0.11330 0.05788 0.19039 0.06511 109 2PX 0.00387 0.01499 0.12850 -0.01091 -0.00330 110 2PY 0.03093 0.02047 -0.05219 0.09780 0.03151 111 2PZ 0.02377 -0.00678 0.00154 -0.01947 -0.04282 112 3S -0.14289 -0.09321 0.06683 0.18663 0.05475 113 3PX -0.00979 0.00200 0.03512 0.00317 0.01220 114 3PY 0.01107 0.00708 -0.01340 0.02262 0.01087 115 3PZ 0.00778 -0.00417 0.00573 -0.01267 -0.01934 116 4XX 0.00403 0.00461 -0.00962 -0.00197 0.00068 117 4YY -0.00328 -0.00177 0.00262 -0.00984 -0.00350 118 4ZZ 0.00397 0.00074 0.00141 0.00253 -0.00121 119 4XY 0.00119 0.00097 0.00567 -0.00247 -0.00079 120 4XZ 0.00044 -0.00020 0.00800 -0.00006 -0.00150 121 4YZ 0.00152 0.00090 -0.00184 -0.00303 -0.00373 122 16 H 1S -0.06059 -0.03089 0.01520 0.09453 0.04777 123 2S -0.01388 -0.00674 0.00422 0.03460 0.02202 124 17 C 1S 0.09230 0.05712 -0.02983 0.09126 0.02984 125 2S -0.18431 -0.11333 0.05801 -0.19035 -0.06381 126 2PX 0.00169 0.01496 0.12849 0.01097 0.00320 127 2PY -0.02913 -0.02045 0.05214 0.09783 0.03309 128 2PZ 0.02290 -0.00679 0.00158 0.01950 0.04171 129 3S -0.14631 -0.09326 0.06697 -0.18659 -0.05343 130 3PX -0.01034 0.00199 0.03511 -0.00317 -0.01214 131 3PY -0.01089 -0.00707 0.01339 0.02262 0.01138 132 3PZ 0.00751 -0.00417 0.00575 0.01268 0.01902 133 4XX 0.00402 0.00461 -0.00963 0.00196 -0.00081 134 4YY -0.00308 -0.00177 0.00261 0.00984 0.00356 135 4ZZ 0.00389 0.00074 0.00141 -0.00253 0.00119 136 4XY -0.00103 -0.00097 -0.00568 -0.00248 -0.00080 137 4XZ 0.00020 -0.00020 0.00800 0.00006 0.00148 138 4YZ -0.00148 -0.00090 0.00184 -0.00303 -0.00367 139 18 H 1S -0.06175 -0.03090 0.01525 -0.09452 -0.04709 140 2S -0.01416 -0.00675 0.00423 -0.03460 -0.02170 141 19 C 1S -0.07930 -0.05986 -0.12503 -0.00004 -0.00028 142 2S 0.16425 0.12422 0.26498 0.00009 0.00059 143 2PX -0.00493 -0.01011 -0.06400 -0.00003 -0.00014 144 2PY -0.00097 0.00000 0.00004 -0.15961 -0.04360 145 2PZ -0.00326 -0.01002 0.05992 -0.00001 0.00011 146 3S 0.11885 0.08938 0.24328 0.00008 0.00060 147 3PX -0.00305 -0.00581 -0.02182 -0.00001 -0.00003 148 3PY -0.00014 0.00000 0.00001 -0.04099 -0.01183 149 3PZ 0.00693 0.00339 0.02760 0.00000 0.00004 150 4XX -0.00283 -0.00301 0.00065 0.00000 0.00001 151 4YY 0.00124 0.00117 -0.00992 -0.00001 -0.00005 152 4ZZ -0.00215 -0.00166 0.00008 0.00001 0.00002 153 4XY -0.00008 0.00000 0.00000 -0.00951 -0.00317 154 4XZ 0.00257 0.00141 0.00838 0.00000 0.00001 155 4YZ 0.00011 0.00000 -0.00001 0.01254 0.00247 156 20 H 1S 0.05105 0.03230 0.11220 0.00004 0.00028 157 2S 0.00979 0.00479 0.03165 0.00001 0.00010 158 21 H 1S 0.05277 0.04265 0.11527 0.00004 0.00028 159 2S 0.01317 0.01066 0.03872 0.00001 0.00011 160 22 O 1S -0.00906 -0.00893 0.05407 -0.02895 -0.00354 161 2S 0.02198 0.01907 -0.12238 0.06721 0.01006 162 2PX -0.08893 -0.07171 -0.09010 -0.15216 -0.03522 163 2PY 0.03069 0.02377 0.05907 0.04543 0.01188 164 2PZ 0.06039 0.03785 0.07951 0.09328 0.04034 165 3S 0.02147 0.03017 -0.17337 0.09059 0.00338 166 3PX -0.04240 -0.03108 -0.04240 -0.07191 -0.01967 167 3PY 0.01483 0.01336 0.02792 0.01896 0.00327 168 3PZ 0.02857 0.01683 0.03632 0.04325 0.02207 169 4XX -0.00508 -0.00451 0.00004 -0.00791 -0.00136 170 4YY 0.00511 0.00314 0.00761 0.00276 0.00128 171 4ZZ 0.00117 -0.00026 0.00289 0.00021 0.00062 172 4XY -0.00711 -0.00550 -0.00487 -0.00542 -0.00143 173 4XZ 0.00209 0.00044 0.00047 0.00229 0.00217 174 4YZ 0.00560 0.00370 0.00597 0.00410 0.00155 175 23 O 1S -0.00803 -0.00891 0.05405 0.02898 0.00402 176 2S 0.01966 0.01903 -0.12234 -0.06728 -0.01117 177 2PX -0.08751 -0.07170 -0.09020 0.15210 0.03500 178 2PY -0.03003 -0.02378 -0.05913 0.04542 0.01108 179 2PZ 0.05989 0.03784 0.07955 -0.09324 -0.04047 180 3S 0.01850 0.03012 -0.17331 -0.09070 -0.00494 181 3PX -0.04186 -0.03108 -0.04245 0.07188 0.01961 182 3PY -0.01451 -0.01336 -0.02795 0.01895 0.00285 183 3PZ 0.02833 0.01683 0.03634 -0.04323 -0.02218 184 4XX -0.00495 -0.00451 0.00004 0.00791 0.00136 185 4YY 0.00510 0.00314 0.00761 -0.00276 -0.00121 186 4ZZ 0.00120 -0.00026 0.00288 -0.00020 -0.00060 187 4XY 0.00706 0.00550 0.00488 -0.00542 -0.00146 188 4XZ 0.00210 0.00044 0.00047 -0.00229 -0.00220 189 4YZ -0.00556 -0.00370 -0.00597 0.00410 0.00157 21 22 23 24 25 O O O O O Eigenvalues -- -0.59198 -0.52570 -0.49653 -0.49607 -0.47688 1 1 C 1S 0.02501 -0.00098 -0.00811 -0.04120 0.00210 2 2S -0.05090 0.00331 0.01734 0.08474 -0.00275 3 2PX -0.05315 -0.02470 0.07697 0.09095 0.07565 4 2PY -0.05922 0.06740 -0.01950 -0.03907 -0.06291 5 2PZ 0.04548 0.04525 -0.08274 -0.01647 0.10515 6 3S -0.04749 -0.00701 0.02472 0.09722 -0.01046 7 3PX -0.01544 -0.00146 0.02800 0.03731 0.03382 8 3PY -0.02056 0.02408 -0.00814 -0.01946 -0.02251 9 3PZ 0.01436 0.01543 -0.03512 -0.00677 0.04236 10 4XX 0.00440 0.00023 -0.00142 -0.00323 0.00287 11 4YY -0.00143 0.00029 0.00119 -0.00554 -0.00033 12 4ZZ -0.00057 -0.00300 0.00333 0.00507 0.00019 13 4XY 0.00368 -0.00327 0.00102 -0.00728 0.00108 14 4XZ -0.00419 -0.00199 0.00300 0.00415 0.00277 15 4YZ -0.00181 0.00115 0.00003 0.00157 -0.00227 16 2 C 1S -0.08519 0.00663 0.00843 0.06198 -0.01236 17 2S 0.17375 -0.01667 -0.01012 -0.13170 0.02948 18 2PX 0.00371 -0.01239 -0.08066 0.03782 0.05829 19 2PY -0.08039 0.14684 -0.07255 0.04559 -0.08871 20 2PZ 0.02580 0.02983 -0.01755 0.07209 0.08600 21 3S 0.17687 -0.00631 -0.05212 -0.14370 0.02433 22 3PX -0.00301 0.00219 -0.01933 0.01350 0.03813 23 3PY -0.02761 0.07580 -0.05403 0.03152 -0.05406 24 3PZ 0.00730 0.00812 0.00117 0.03013 0.03247 25 4XX -0.00481 0.00095 0.00367 0.00537 -0.00023 26 4YY 0.00307 -0.00048 0.00010 -0.00649 0.00278 27 4ZZ -0.00690 -0.00410 0.00042 0.00842 -0.00114 28 4XY 0.00164 -0.00152 -0.00381 0.00097 -0.00078 29 4XZ -0.00067 -0.00116 -0.00104 -0.00240 -0.00050 30 4YZ 0.00046 0.00193 -0.00243 0.00278 -0.00082 31 3 C 1S -0.08490 0.00663 0.01030 -0.06170 -0.01230 32 2S 0.17313 -0.01668 -0.01411 0.13136 0.02934 33 2PX 0.00439 -0.01237 -0.07947 -0.04015 0.05843 34 2PY 0.08035 -0.14684 0.07113 0.04783 0.08870 35 2PZ 0.02415 0.02983 -0.01532 -0.07247 0.08605 36 3S 0.17621 -0.00630 -0.05644 0.14206 0.02420 37 3PX -0.00281 0.00220 -0.01891 -0.01403 0.03817 38 3PY 0.02758 -0.07581 0.05305 0.03319 0.05403 39 3PZ 0.00679 0.00812 0.00209 -0.03004 0.03249 40 4XX -0.00470 0.00096 0.00384 -0.00525 -0.00023 41 4YY 0.00305 -0.00048 -0.00010 0.00649 0.00278 42 4ZZ -0.00697 -0.00410 0.00067 -0.00841 -0.00114 43 4XY -0.00166 0.00152 0.00378 0.00108 0.00078 44 4XZ -0.00069 -0.00116 -0.00112 0.00237 -0.00051 45 4YZ -0.00040 -0.00193 0.00234 0.00285 0.00081 46 4 C 1S 0.02404 -0.00100 -0.00935 0.04094 0.00206 47 2S -0.04894 0.00335 0.01989 -0.08418 -0.00265 48 2PX -0.05290 -0.02467 0.07967 -0.08846 0.07582 49 2PY 0.06022 -0.06735 0.02062 -0.03838 0.06305 50 2PZ 0.04510 0.04528 -0.08318 0.01427 0.10510 51 3S -0.04546 -0.00697 0.02765 -0.09644 -0.01036 52 3PX -0.01532 -0.00146 0.02912 -0.03638 0.03389 53 3PY 0.02094 -0.02406 0.00871 -0.01917 0.02259 54 3PZ 0.01420 0.01541 -0.03528 0.00583 0.04235 55 4XX 0.00440 0.00023 -0.00151 0.00319 0.00288 56 4YY -0.00154 0.00028 0.00102 0.00557 -0.00034 57 4ZZ -0.00053 -0.00300 0.00348 -0.00497 0.00018 58 4XY -0.00364 0.00327 -0.00080 -0.00731 -0.00107 59 4XZ -0.00415 -0.00199 0.00314 -0.00405 0.00277 60 4YZ 0.00177 -0.00116 -0.00007 0.00156 0.00228 61 5 H 1S -0.01878 -0.00957 0.02053 0.07773 0.07452 62 2S -0.00930 -0.01028 0.01449 0.04591 0.05456 63 6 H 1S -0.03286 -0.03632 0.05613 0.05862 -0.03969 64 2S -0.01886 -0.02750 0.03489 0.03267 -0.02875 65 7 H 1S -0.01790 -0.00958 0.02293 -0.07696 0.07462 66 2S -0.00895 -0.01027 0.01590 -0.04537 0.05462 67 8 H 1S -0.03177 -0.03629 0.05782 -0.05697 -0.03967 68 2S -0.01841 -0.02749 0.03582 -0.03165 -0.02875 69 9 C 1S 0.03699 0.01702 0.00248 -0.06103 0.00710 70 2S -0.07452 -0.03550 -0.00990 0.12516 -0.01485 71 2PX 0.01082 0.00070 -0.06315 -0.00086 0.02720 72 2PY -0.10707 0.07215 -0.06345 -0.08863 -0.14457 73 2PZ -0.08619 -0.14481 0.08498 0.08936 0.02043 74 3S -0.06696 -0.04717 0.01469 0.12761 -0.00252 75 3PX 0.00319 -0.00329 -0.03240 0.00299 0.01507 76 3PY -0.02280 0.02344 -0.01485 -0.03700 -0.04011 77 3PZ -0.02540 -0.04326 0.01769 0.03472 0.00155 78 4XX 0.00266 0.00180 0.00095 -0.00444 0.00112 79 4YY -0.00281 -0.00342 0.00009 -0.00423 -0.00070 80 4ZZ 0.00616 -0.00043 0.00103 0.00110 0.00408 81 4XY -0.00013 -0.00029 -0.00153 0.00036 0.00008 82 4XZ -0.00058 0.00133 0.00372 -0.00152 -0.00176 83 4YZ 0.00522 -0.00091 0.00032 -0.01199 0.00135 84 10 H 1S -0.03332 -0.09559 0.05484 0.12813 0.04808 85 2S -0.01216 -0.05940 0.04321 0.07688 0.03935 86 11 C 1S 0.03805 0.01702 0.00062 0.06110 0.00704 87 2S -0.07667 -0.03550 -0.00608 -0.12546 -0.01472 88 2PX 0.01091 0.00070 -0.06313 -0.00100 0.02724 89 2PY 0.10559 -0.07217 0.06614 -0.08652 0.14466 90 2PZ -0.08619 -0.14479 0.08763 -0.08677 0.02053 91 3S -0.06880 -0.04717 0.01855 -0.12713 -0.00243 92 3PX 0.00324 -0.00329 -0.03228 -0.00394 0.01509 93 3PY 0.02225 -0.02344 0.01598 -0.03650 0.04017 94 3PZ -0.02551 -0.04325 0.01874 -0.03418 0.00161 95 4XX 0.00274 0.00180 0.00082 0.00447 0.00111 96 4YY -0.00274 -0.00342 -0.00004 0.00423 -0.00070 97 4ZZ 0.00609 -0.00043 0.00107 -0.00106 0.00408 98 4XY 0.00014 0.00029 0.00151 0.00041 -0.00008 99 4XZ -0.00058 0.00133 0.00367 0.00162 -0.00176 100 4YZ -0.00526 0.00091 0.00004 -0.01199 -0.00133 101 12 H 1S -0.03459 -0.09558 0.05871 -0.12639 0.04822 102 2S -0.01270 -0.05940 0.04551 -0.07551 0.03943 103 13 H 1S 0.10304 -0.07940 0.02923 0.08095 0.06156 104 2S 0.04790 -0.04084 0.01259 0.03796 0.03030 105 14 H 1S 0.10333 -0.07939 0.03169 -0.07999 0.06161 106 2S 0.04802 -0.04084 0.01374 -0.03754 0.03031 107 15 C 1S 0.05315 0.01101 -0.00868 0.01218 -0.01012 108 2S -0.10989 -0.02436 0.01596 -0.02665 0.02056 109 2PX 0.00618 -0.00344 -0.01903 0.12963 -0.08794 110 2PY 0.13301 -0.11347 0.01439 -0.00996 -0.15200 111 2PZ 0.09163 0.15391 0.11002 0.05007 -0.01375 112 3S -0.11063 -0.03041 0.03817 -0.02521 0.03159 113 3PX -0.00532 -0.00478 0.00968 0.03921 -0.03340 114 3PY 0.04324 -0.04156 0.00531 -0.00567 -0.06122 115 3PZ 0.02660 0.06499 0.05930 0.02130 0.00116 116 4XX 0.01099 0.00291 -0.00197 -0.00288 -0.00109 117 4YY -0.00478 -0.00082 -0.00030 0.00309 0.00398 118 4ZZ 0.00165 -0.00502 0.00049 0.00121 -0.00365 119 4XY -0.00131 -0.00063 0.00098 0.01064 0.00979 120 4XZ 0.00130 -0.00170 -0.00584 0.00667 -0.00239 121 4YZ 0.00534 -0.00118 0.00197 0.00345 -0.00135 122 16 H 1S -0.05646 -0.10369 -0.04052 -0.03475 -0.01929 123 2S -0.02616 -0.06233 -0.02309 -0.02156 -0.01836 124 17 C 1S 0.05349 0.01101 -0.00831 -0.01246 -0.01012 125 2S -0.11064 -0.02435 0.01513 0.02716 0.02056 126 2PX 0.00621 -0.00343 -0.01509 -0.13026 -0.08780 127 2PY -0.13265 0.11345 -0.01410 -0.01023 0.15199 128 2PZ 0.09213 0.15392 0.11149 -0.04679 -0.01363 129 3S -0.11124 -0.03038 0.03738 0.02642 0.03162 130 3PX -0.00546 -0.00477 0.01084 -0.03894 -0.03336 131 3PY -0.04311 0.04157 -0.00514 -0.00577 0.06122 132 3PZ 0.02683 0.06499 0.05993 -0.01950 0.00122 133 4XX 0.01098 0.00291 -0.00206 0.00282 -0.00110 134 4YY -0.00474 -0.00082 -0.00021 -0.00309 0.00398 135 4ZZ 0.00166 -0.00501 0.00053 -0.00120 -0.00364 136 4XY 0.00130 0.00063 -0.00130 0.01060 -0.00980 137 4XZ 0.00132 -0.00170 -0.00563 -0.00685 -0.00238 138 4YZ -0.00539 0.00118 -0.00208 0.00339 0.00135 139 18 H 1S -0.05702 -0.10368 -0.04156 0.03351 -0.01935 140 2S -0.02642 -0.06232 -0.02372 0.02084 -0.01840 141 19 C 1S 0.04786 0.02075 -0.01552 -0.00024 -0.00998 142 2S -0.10097 -0.04537 0.03147 0.00049 0.02414 143 2PX 0.02541 0.14377 0.16358 0.00256 0.09552 144 2PY -0.00025 -0.00003 -0.00238 0.15101 -0.00004 145 2PZ -0.02037 -0.00894 0.24455 0.00377 -0.13346 146 3S -0.10177 -0.04856 0.03979 0.00061 0.00988 147 3PX 0.00615 0.05465 0.06901 0.00107 0.03243 148 3PY -0.00007 -0.00001 -0.00084 0.05351 -0.00002 149 3PZ -0.00827 0.00524 0.09459 0.00146 -0.04690 150 4XX -0.00246 -0.00011 -0.00129 -0.00002 0.00317 151 4YY 0.00876 0.00482 -0.00651 -0.00010 -0.00284 152 4ZZ -0.00255 -0.00120 0.00671 0.00010 0.00018 153 4XY -0.00002 0.00000 -0.00010 0.00688 0.00000 154 4XZ -0.00140 -0.00733 0.00184 0.00003 -0.01149 155 4YZ 0.00002 0.00000 0.00012 -0.00781 0.00000 156 20 H 1S -0.04754 -0.01173 0.15404 0.00236 -0.04965 157 2S -0.01719 -0.01550 0.09509 0.00146 -0.04234 158 21 H 1S -0.04832 -0.08525 -0.09386 -0.00146 -0.02197 159 2S -0.01857 -0.04783 -0.06052 -0.00094 -0.02296 160 22 O 1S -0.04075 0.00403 0.01831 -0.00100 0.03805 161 2S 0.09357 -0.00640 -0.04077 0.00143 -0.08367 162 2PX 0.01811 0.04443 0.14315 0.13554 0.00289 163 2PY -0.06857 0.07223 0.00101 -0.03669 0.20302 164 2PZ 0.01024 0.05939 0.11399 -0.12234 -0.03139 165 3S 0.13284 -0.01894 -0.06893 0.00903 -0.14578 166 3PX 0.00488 0.02429 0.07914 0.06833 0.00477 167 3PY -0.03586 0.03945 0.00124 -0.01596 0.12107 168 3PZ 0.00859 0.03100 0.06785 -0.06293 -0.02156 169 4XX 0.00048 -0.00190 0.00211 0.00237 -0.00501 170 4YY -0.00611 0.00557 -0.00072 -0.00217 0.01631 171 4ZZ -0.00099 -0.00271 0.00239 -0.00059 -0.00356 172 4XY -0.00260 0.00754 0.00845 0.00482 0.00740 173 4XZ 0.00205 0.00482 0.00394 -0.00225 0.00123 174 4YZ 0.00084 0.00228 0.00791 -0.00463 -0.00352 175 23 O 1S -0.04072 0.00403 0.01827 0.00159 0.03804 176 2S 0.09346 -0.00640 -0.04070 -0.00274 -0.08366 177 2PX 0.01851 0.04450 0.14725 -0.13105 0.00298 178 2PY 0.06870 -0.07224 0.00008 -0.03688 -0.20298 179 2PZ 0.00977 0.05935 0.11020 0.12574 -0.03161 180 3S 0.13282 -0.01894 -0.06860 -0.01125 -0.14575 181 3PX 0.00511 0.02432 0.08121 -0.06585 0.00482 182 3PY 0.03589 -0.03946 -0.00077 -0.01609 -0.12105 183 3PZ 0.00834 0.03098 0.06589 0.06496 -0.02168 184 4XX 0.00050 -0.00189 0.00218 -0.00230 -0.00501 185 4YY -0.00612 0.00557 -0.00078 0.00216 0.01631 186 4ZZ -0.00100 -0.00271 0.00236 0.00066 -0.00356 187 4XY 0.00258 -0.00754 -0.00859 0.00455 -0.00741 188 4XZ 0.00202 0.00481 0.00386 0.00237 0.00123 189 4YZ -0.00082 -0.00228 -0.00776 -0.00486 0.00354 26 27 28 29 30 O O O O O Eigenvalues -- -0.46109 -0.43033 -0.42452 -0.41246 -0.39980 1 1 C 1S -0.00109 0.00048 -0.00327 -0.01167 -0.01859 2 2S 0.00216 -0.00086 0.00502 0.02587 0.03416 3 2PX 0.10704 0.03082 -0.16689 -0.03763 -0.02326 4 2PY 0.01669 -0.00563 0.00896 0.17429 0.00699 5 2PZ 0.18144 0.06740 0.09189 0.09499 -0.02784 6 3S 0.00434 -0.00807 0.02287 0.04092 0.09810 7 3PX 0.04820 0.02076 -0.08360 -0.02389 -0.01061 8 3PY 0.00624 -0.01372 0.00229 0.07212 0.02718 9 3PZ 0.08578 0.03231 0.04695 0.03463 -0.01052 10 4XX 0.00345 0.00013 0.00147 0.00126 0.00328 11 4YY 0.00024 0.00126 -0.00015 0.00452 -0.00656 12 4ZZ -0.00388 -0.00104 -0.00577 -0.00967 0.00162 13 4XY -0.00110 -0.00115 0.00040 -0.00198 -0.00246 14 4XZ 0.00450 -0.00032 -0.00397 0.00105 -0.00150 15 4YZ -0.00136 -0.00513 -0.00048 -0.00035 0.00389 16 2 C 1S 0.00867 -0.02109 -0.00196 0.00446 -0.00373 17 2S -0.01707 0.04120 0.00504 -0.01075 0.01583 18 2PX 0.01961 0.02572 0.15878 -0.03044 -0.09236 19 2PY 0.01308 -0.05924 0.01689 0.08604 0.26433 20 2PZ 0.08022 0.08311 -0.06473 -0.01186 -0.02360 21 3S -0.02792 0.08635 -0.00527 -0.00251 0.00109 22 3PX 0.00420 0.00515 0.05354 -0.02398 -0.05110 23 3PY 0.00523 -0.00706 0.00150 0.04556 0.07940 24 3PZ 0.02804 0.04629 -0.02018 0.02391 -0.00386 25 4XX 0.00392 0.00122 -0.00040 0.00203 0.00833 26 4YY -0.00067 0.00556 -0.00073 -0.00561 -0.01503 27 4ZZ -0.00182 -0.00904 0.00006 0.00090 0.00516 28 4XY 0.00253 0.00047 0.00777 0.00235 -0.00345 29 4XZ 0.00395 -0.00221 -0.00098 0.00231 0.00065 30 4YZ 0.00562 0.00257 -0.00305 -0.00917 0.00032 31 3 C 1S 0.00870 0.02109 -0.00197 0.00448 0.00373 32 2S -0.01714 -0.04119 0.00506 -0.01079 -0.01584 33 2PX 0.01973 -0.02552 0.15875 -0.03045 0.09232 34 2PY -0.01305 -0.05921 -0.01681 -0.08610 0.26433 35 2PZ 0.08025 -0.08313 -0.06466 -0.01193 0.02336 36 3S -0.02798 -0.08638 -0.00517 -0.00264 -0.00108 37 3PX 0.00427 -0.00509 0.05352 -0.02400 0.05107 38 3PY -0.00524 -0.00703 -0.00150 -0.04555 0.07938 39 3PZ 0.02806 -0.04632 -0.02012 0.02386 0.00375 40 4XX 0.00392 -0.00122 -0.00040 0.00203 -0.00832 41 4YY -0.00067 -0.00556 -0.00072 -0.00562 0.01503 42 4ZZ -0.00182 0.00904 0.00005 0.00091 -0.00517 43 4XY -0.00253 0.00046 -0.00777 -0.00235 -0.00345 44 4XZ 0.00394 0.00221 -0.00099 0.00232 -0.00064 45 4YZ -0.00563 0.00257 0.00305 0.00918 0.00032 46 4 C 1S -0.00112 -0.00048 -0.00327 -0.01167 0.01859 47 2S 0.00223 0.00085 0.00504 0.02587 -0.03416 48 2PX 0.10720 -0.03104 -0.16682 -0.03766 0.02330 49 2PY -0.01649 -0.00549 -0.00890 -0.17423 0.00695 50 2PZ 0.18141 -0.06733 0.09188 0.09495 0.02788 51 3S 0.00436 0.00808 0.02285 0.04102 -0.09810 52 3PX 0.04828 -0.02086 -0.08356 -0.02395 0.01062 53 3PY -0.00613 -0.01366 -0.00223 -0.07213 0.02716 54 3PZ 0.08575 -0.03224 0.04695 0.03463 0.01052 55 4XX 0.00346 -0.00013 0.00145 0.00125 -0.00327 56 4YY 0.00024 -0.00127 -0.00015 0.00452 0.00657 57 4ZZ -0.00389 0.00105 -0.00576 -0.00967 -0.00164 58 4XY 0.00111 -0.00116 -0.00040 0.00198 -0.00246 59 4XZ 0.00449 0.00032 -0.00398 0.00103 0.00150 60 4YZ 0.00135 -0.00513 0.00047 0.00033 0.00389 61 5 H 1S 0.09929 0.03535 -0.04878 -0.01154 -0.00390 62 2S 0.06910 0.02324 -0.03895 -0.00514 -0.00968 63 6 H 1S -0.09202 -0.03898 -0.06093 -0.08801 0.03102 64 2S -0.06423 -0.03594 -0.04610 -0.08675 0.01941 65 7 H 1S 0.09933 -0.03538 -0.04884 -0.01169 0.00391 66 2S 0.06913 -0.02328 -0.03900 -0.00526 0.00970 67 8 H 1S -0.09201 0.03901 -0.06082 -0.08788 -0.03108 68 2S -0.06423 0.03598 -0.04602 -0.08666 -0.01946 69 9 C 1S 0.00393 0.02683 0.00441 0.01766 -0.01660 70 2S -0.01082 -0.05265 -0.01153 -0.03750 0.03050 71 2PX 0.03406 0.01231 0.06555 -0.00834 -0.01681 72 2PY 0.02741 0.03816 0.00308 -0.25220 0.00106 73 2PZ -0.09823 -0.09598 0.07665 0.12444 -0.07115 74 3S -0.00221 -0.09847 -0.00933 -0.05435 0.10737 75 3PX 0.01520 0.00228 0.02990 -0.00060 -0.01430 76 3PY 0.00792 0.00735 0.00414 -0.07168 0.04327 77 3PZ -0.03700 -0.01162 0.02910 0.05197 -0.03330 78 4XX 0.00191 0.00307 0.00171 0.00164 -0.00081 79 4YY -0.00137 0.00155 -0.00055 -0.00533 -0.00833 80 4ZZ -0.00271 -0.00231 -0.00011 0.01144 0.00509 81 4XY 0.00078 -0.00128 0.00174 0.00115 0.00151 82 4XZ -0.00180 0.00024 -0.00547 -0.00108 0.00221 83 4YZ 0.00114 0.01084 -0.00084 -0.00462 0.00163 84 10 H 1S -0.05991 -0.09413 0.02826 0.13806 -0.01947 85 2S -0.04257 -0.07833 0.02543 0.12386 -0.01599 86 11 C 1S 0.00391 -0.02684 0.00442 0.01763 0.01660 87 2S -0.01078 0.05266 -0.01156 -0.03745 -0.03050 88 2PX 0.03407 -0.01221 0.06554 -0.00832 0.01678 89 2PY -0.02739 0.03794 -0.00309 0.25225 0.00088 90 2PZ -0.09816 0.09592 0.07660 0.12450 0.07130 91 3S -0.00219 0.09851 -0.00941 -0.05422 -0.10739 92 3PX 0.01521 -0.00224 0.02990 -0.00059 0.01430 93 3PY -0.00790 0.00729 -0.00414 0.07169 0.04321 94 3PZ -0.03697 0.01159 0.02910 0.05196 0.03336 95 4XX 0.00191 -0.00307 0.00171 0.00163 0.00081 96 4YY -0.00137 -0.00154 -0.00054 -0.00533 0.00834 97 4ZZ -0.00271 0.00230 -0.00011 0.01144 -0.00509 98 4XY -0.00078 -0.00128 -0.00174 -0.00115 0.00151 99 4XZ -0.00180 -0.00025 -0.00547 -0.00108 -0.00221 100 4YZ -0.00114 0.01084 0.00084 0.00463 0.00163 101 12 H 1S -0.05985 0.09402 0.02821 0.13815 0.01948 102 2S -0.04253 0.07824 0.02538 0.12394 0.01599 103 13 H 1S -0.01368 -0.05932 -0.01070 -0.05936 0.16868 104 2S -0.00633 -0.04763 -0.00986 -0.04144 0.15986 105 14 H 1S -0.01367 0.05934 -0.01078 -0.05929 -0.16868 106 2S -0.00634 0.04764 -0.00993 -0.04138 -0.15985 107 15 C 1S -0.01392 -0.03535 0.01421 -0.01000 0.02481 108 2S 0.03067 0.07425 -0.03011 0.02433 -0.05269 109 2PX -0.07976 0.14086 0.01577 0.05136 -0.06932 110 2PY 0.06639 0.03521 0.00943 -0.03987 0.00986 111 2PZ -0.05957 -0.16183 -0.13756 0.08253 -0.17149 112 3S 0.03942 0.10834 -0.04528 0.03382 -0.09985 113 3PX -0.03638 0.07200 0.01845 0.02790 -0.04291 114 3PY 0.03076 0.00035 0.00194 -0.00698 0.04396 115 3PZ -0.02181 -0.06396 -0.06751 0.02258 -0.06267 116 4XX -0.00421 -0.01195 0.00170 0.00034 -0.00248 117 4YY -0.00018 -0.00298 -0.00083 0.00228 0.00826 118 4ZZ 0.00499 0.00896 0.00347 -0.00466 -0.00058 119 4XY -0.00541 0.01054 0.00133 -0.00578 -0.00182 120 4XZ -0.00109 0.00678 -0.00346 0.00271 -0.00087 121 4YZ 0.00048 -0.01342 -0.00195 0.00114 -0.00728 122 16 H 1S 0.05614 0.14107 0.06244 -0.04812 0.07345 123 2S 0.03505 0.10716 0.04708 -0.05324 0.06969 124 17 C 1S -0.01393 0.03537 0.01416 -0.00997 -0.02482 125 2S 0.03069 -0.07431 -0.03002 0.02426 0.05272 126 2PX -0.07962 -0.14097 0.01603 0.05122 0.06946 127 2PY -0.06639 0.03512 -0.00946 0.03990 0.00972 128 2PZ -0.05956 0.16156 -0.13784 0.08269 0.17156 129 3S 0.03946 -0.10844 -0.04507 0.03375 0.09987 130 3PX -0.03634 -0.07202 0.01856 0.02785 0.04296 131 3PY -0.03075 0.00032 -0.00192 0.00698 0.04390 132 3PZ -0.02182 0.06384 -0.06759 0.02264 0.06271 133 4XX -0.00422 0.01195 0.00169 0.00034 0.00247 134 4YY -0.00018 0.00298 -0.00083 0.00228 -0.00827 135 4ZZ 0.00499 -0.00896 0.00348 -0.00467 0.00058 136 4XY 0.00540 0.01054 -0.00135 0.00579 -0.00182 137 4XZ -0.00108 -0.00678 -0.00344 0.00271 0.00087 138 4YZ -0.00048 -0.01341 0.00197 -0.00115 -0.00728 139 18 H 1S 0.05613 -0.14095 0.06267 -0.04825 -0.07344 140 2S 0.03503 -0.10706 0.04727 -0.05336 -0.06968 141 19 C 1S -0.02307 0.00000 0.00487 0.00997 0.00001 142 2S 0.04836 0.00000 -0.01120 -0.02346 -0.00002 143 2PX -0.09290 0.00024 0.27181 -0.11651 0.00005 144 2PY -0.00011 0.18816 -0.00019 0.00007 -0.03314 145 2PZ 0.22728 0.00017 0.12795 0.00353 -0.00007 146 3S 0.06574 0.00000 -0.00959 -0.02970 -0.00002 147 3PX -0.03508 0.00010 0.10222 -0.04834 0.00003 148 3PY -0.00004 0.08428 -0.00008 0.00004 -0.00653 149 3PZ 0.08636 0.00007 0.04805 0.00187 -0.00003 150 4XX 0.00327 -0.00001 -0.01842 0.00431 0.00000 151 4YY -0.01511 0.00001 0.01073 0.00052 0.00001 152 4ZZ 0.00930 0.00000 0.00673 -0.00391 -0.00001 153 4XY -0.00001 0.00398 0.00000 0.00000 -0.00828 154 4XZ 0.01031 0.00000 -0.00504 0.00498 0.00000 155 4YZ 0.00000 -0.01140 0.00001 0.00000 -0.00338 156 20 H 1S 0.13470 0.00009 0.09118 -0.02216 -0.00004 157 2S 0.09043 0.00006 0.06961 -0.00679 -0.00003 158 21 H 1S 0.04649 -0.00016 -0.18444 0.05778 -0.00003 159 2S 0.03139 -0.00012 -0.14572 0.05103 -0.00002 160 22 O 1S 0.00536 -0.01236 -0.01268 -0.01452 0.01133 161 2S -0.01216 0.02935 0.02646 0.02772 -0.02642 162 2PX 0.09912 0.20834 -0.03656 -0.00109 0.08846 163 2PY -0.10772 -0.05671 0.02323 -0.09210 0.05415 164 2PZ -0.03184 -0.07875 0.07670 0.00784 0.11679 165 3S -0.02830 0.04996 0.06474 0.07111 -0.03561 166 3PX 0.04896 0.10837 -0.01269 -0.00041 0.06353 167 3PY -0.06226 -0.02765 0.01544 -0.05498 0.03415 168 3PZ -0.01223 -0.03339 0.04363 0.00675 0.07444 169 4XX 0.00569 0.00324 -0.00942 0.00289 0.00401 170 4YY -0.00803 -0.00226 0.00105 -0.00793 0.00045 171 4ZZ 0.00545 -0.00381 0.00297 -0.00243 -0.00278 172 4XY 0.00077 0.00673 0.00141 -0.00148 0.00511 173 4XZ -0.00351 0.00328 -0.00044 0.00043 0.00467 174 4YZ 0.00072 -0.00311 0.00568 -0.00057 0.00440 175 23 O 1S 0.00535 0.01236 -0.01270 -0.01451 -0.01134 176 2S -0.01214 -0.02934 0.02651 0.02769 0.02645 177 2PX 0.09921 -0.20833 -0.03618 -0.00127 -0.08858 178 2PY 0.10778 -0.05682 -0.02319 0.09208 0.05418 179 2PZ -0.03193 0.07886 0.07660 0.00793 -0.11666 180 3S -0.02825 -0.04995 0.06485 0.07106 0.03564 181 3PX 0.04900 -0.10835 -0.01247 -0.00051 -0.06360 182 3PY 0.06228 -0.02771 -0.01543 0.05497 0.03418 183 3PZ -0.01228 0.03345 0.04359 0.00679 -0.07437 184 4XX 0.00569 -0.00326 -0.00941 0.00289 -0.00401 185 4YY -0.00804 0.00226 0.00105 -0.00793 -0.00045 186 4ZZ 0.00545 0.00382 0.00296 -0.00243 0.00278 187 4XY -0.00077 0.00673 -0.00142 0.00149 0.00512 188 4XZ -0.00351 -0.00328 -0.00043 0.00043 -0.00466 189 4YZ -0.00072 -0.00312 -0.00568 0.00056 0.00439 31 32 33 34 35 O O O O O Eigenvalues -- -0.38817 -0.38001 -0.37524 -0.34913 -0.34170 1 1 C 1S 0.00855 0.00202 0.00776 -0.01192 0.00526 2 2S -0.01857 -0.00256 -0.01589 0.03045 -0.00820 3 2PX 0.13727 0.06402 0.10855 0.01447 0.22972 4 2PY -0.08224 -0.01336 0.09727 0.28139 0.00078 5 2PZ 0.12503 -0.19799 -0.08105 0.03077 0.12879 6 3S -0.02759 -0.02623 -0.02996 0.02574 -0.04351 7 3PX 0.06475 0.02836 0.04745 0.01393 0.12112 8 3PY -0.03684 -0.03110 0.05229 0.13717 -0.01111 9 3PZ 0.05537 -0.09166 -0.03933 0.01831 0.06362 10 4XX 0.01073 -0.00620 -0.00412 -0.00430 0.00443 11 4YY -0.00291 0.00273 0.00135 0.01097 0.00104 12 4ZZ -0.00517 0.00556 0.00484 -0.00963 -0.00275 13 4XY -0.00009 -0.00132 -0.00117 0.00203 -0.01334 14 4XZ 0.01090 0.00246 0.00001 0.00205 0.01144 15 4YZ -0.00059 0.01184 -0.00012 -0.00060 -0.00904 16 2 C 1S 0.00421 0.01986 0.00242 -0.00353 0.01712 17 2S -0.00967 -0.04862 -0.00384 0.00593 -0.03898 18 2PX -0.08407 -0.14399 -0.09600 -0.10481 -0.11960 19 2PY -0.01468 -0.16233 0.03033 -0.08434 -0.06933 20 2PZ -0.12716 -0.08193 0.18301 -0.04191 0.05928 21 3S -0.01704 -0.05589 -0.00959 0.02323 -0.05484 22 3PX -0.03146 -0.08106 -0.04709 -0.04904 -0.03737 23 3PY -0.00344 -0.05271 0.00348 -0.04442 -0.02646 24 3PZ -0.05351 -0.04482 0.07866 -0.03848 0.04156 25 4XX 0.00476 -0.00129 -0.00826 -0.00178 0.00291 26 4YY 0.00003 0.00718 -0.00165 0.00683 0.00245 27 4ZZ -0.00414 -0.00291 0.00957 -0.00349 -0.00301 28 4XY -0.00545 -0.00424 -0.00170 0.00606 -0.00300 29 4XZ 0.00600 -0.00071 0.00045 0.00441 0.00687 30 4YZ -0.00220 -0.00378 0.00350 0.00016 0.00207 31 3 C 1S 0.00421 -0.01987 0.00242 -0.00352 -0.01710 32 2S -0.00965 0.04865 -0.00385 0.00590 0.03895 33 2PX -0.08407 0.14405 -0.09600 -0.10500 0.11942 34 2PY 0.01443 -0.16233 -0.03027 0.08441 -0.06931 35 2PZ -0.12721 0.08182 0.18313 -0.04190 -0.05917 36 3S -0.01712 0.05600 -0.00962 0.02320 0.05470 37 3PX -0.03147 0.08108 -0.04706 -0.04917 0.03726 38 3PY 0.00339 -0.05274 -0.00345 0.04445 -0.02638 39 3PZ -0.05352 0.04473 0.07871 -0.03851 -0.04150 40 4XX 0.00477 0.00128 -0.00826 -0.00177 -0.00292 41 4YY 0.00001 -0.00718 -0.00165 0.00683 -0.00245 42 4ZZ -0.00413 0.00290 0.00957 -0.00349 0.00302 43 4XY 0.00545 -0.00425 0.00170 -0.00605 -0.00300 44 4XZ 0.00599 0.00071 0.00045 0.00441 -0.00687 45 4YZ 0.00219 -0.00378 -0.00350 -0.00016 0.00207 46 4 C 1S 0.00855 -0.00204 0.00776 -0.01192 -0.00524 47 2S -0.01856 0.00261 -0.01590 0.03045 0.00816 48 2PX 0.13723 -0.06408 0.10864 0.01459 -0.22966 49 2PY 0.08236 -0.01358 -0.09733 -0.28135 0.00072 50 2PZ 0.12500 0.19810 -0.08096 0.03069 -0.12877 51 3S -0.02751 0.02627 -0.02999 0.02567 0.04350 52 3PX 0.06468 -0.02837 0.04749 0.01401 -0.12111 53 3PY 0.03687 -0.03121 -0.05233 -0.13712 -0.01114 54 3PZ 0.05538 0.09174 -0.03926 0.01830 -0.06358 55 4XX 0.01075 0.00619 -0.00412 -0.00431 -0.00445 56 4YY -0.00291 -0.00270 0.00135 0.01098 -0.00106 57 4ZZ -0.00519 -0.00560 0.00484 -0.00962 0.00280 58 4XY 0.00010 -0.00132 0.00117 -0.00203 -0.01336 59 4XZ 0.01088 -0.00248 0.00002 0.00205 -0.01141 60 4YZ 0.00059 0.01183 0.00012 0.00057 -0.00904 61 5 H 1S 0.12543 -0.03442 -0.00319 -0.03582 0.17385 62 2S 0.11656 -0.02992 0.00109 -0.04076 0.16649 63 6 H 1S -0.05911 0.12803 0.03204 -0.07692 -0.07515 64 2S -0.05256 0.11042 0.04102 -0.07314 -0.06833 65 7 H 1S 0.12542 0.03423 -0.00308 -0.03592 -0.17382 66 2S 0.11656 0.02974 0.00118 -0.04086 -0.16646 67 8 H 1S -0.05921 -0.12813 0.03199 -0.07671 0.07533 68 2S -0.05264 -0.11051 0.04101 -0.07293 0.06853 69 9 C 1S 0.00259 0.00596 -0.00721 -0.00066 0.00643 70 2S -0.00729 -0.01818 0.01526 0.00106 -0.01461 71 2PX -0.03982 -0.05120 -0.03077 -0.03969 -0.01737 72 2PY 0.11484 -0.00791 -0.16742 0.09300 0.00522 73 2PZ 0.09005 0.13147 -0.16005 0.02752 -0.01707 74 3S -0.00985 -0.01949 0.03597 0.00640 -0.02542 75 3PX -0.01852 -0.03168 -0.01855 -0.01892 -0.01407 76 3PY 0.03899 -0.01450 -0.06401 0.03249 -0.00260 77 3PZ 0.03915 0.03151 -0.07390 0.00983 -0.00227 78 4XX 0.00061 -0.00118 -0.00188 -0.00003 0.00110 79 4YY 0.00142 0.00531 -0.00247 0.00289 0.00129 80 4ZZ -0.00317 -0.00267 0.00431 -0.00384 -0.00271 81 4XY -0.00062 0.00375 -0.00093 0.00008 0.00137 82 4XZ 0.00301 0.00473 0.00123 0.00173 0.00299 83 4YZ 0.00017 -0.00920 -0.00078 0.00234 0.00271 84 10 H 1S -0.00085 0.07310 -0.00645 -0.02309 -0.02179 85 2S -0.00414 0.07454 -0.00314 -0.02510 -0.01995 86 11 C 1S 0.00257 -0.00596 -0.00720 -0.00065 -0.00644 87 2S -0.00726 0.01819 0.01525 0.00104 0.01462 88 2PX -0.03986 0.05126 -0.03072 -0.03976 0.01739 89 2PY -0.11481 -0.00804 0.16740 -0.09299 0.00526 90 2PZ 0.09003 -0.13138 -0.16014 0.02754 0.01695 91 3S -0.00971 0.01947 0.03593 0.00641 0.02551 92 3PX -0.01854 0.03171 -0.01852 -0.01894 0.01410 93 3PY -0.03902 -0.01454 0.06402 -0.03249 -0.00258 94 3PZ 0.03912 -0.03146 -0.07391 0.00980 0.00219 95 4XX 0.00061 0.00118 -0.00188 -0.00003 -0.00110 96 4YY 0.00142 -0.00531 -0.00247 0.00289 -0.00129 97 4ZZ -0.00316 0.00267 0.00431 -0.00384 0.00271 98 4XY 0.00062 0.00374 0.00093 -0.00008 0.00137 99 4XZ 0.00301 -0.00473 0.00123 0.00174 -0.00299 100 4YZ -0.00017 -0.00920 0.00077 -0.00234 0.00270 101 12 H 1S -0.00084 -0.07309 -0.00650 -0.02309 0.02175 102 2S -0.00413 -0.07453 -0.00319 -0.02509 0.01992 103 13 H 1S 0.00264 -0.08610 -0.01755 0.06438 -0.03175 104 2S 0.00583 -0.09202 -0.01677 0.04906 -0.03565 105 14 H 1S 0.00281 0.08614 -0.01757 0.06436 0.03177 106 2S 0.00601 0.09205 -0.01679 0.04904 0.03563 107 15 C 1S -0.01413 -0.00681 0.00599 0.00677 0.03232 108 2S 0.02780 0.00496 -0.01602 -0.01530 -0.06666 109 2PX 0.19416 -0.01933 0.07571 -0.01232 -0.01514 110 2PY 0.00447 -0.01165 -0.00118 0.20818 -0.03091 111 2PZ 0.02735 -0.12162 -0.14267 -0.00421 0.01501 112 3S 0.05368 0.07594 -0.02201 -0.03699 -0.12638 113 3PX 0.08307 -0.01947 0.03154 -0.01144 -0.02550 114 3PY 0.00945 -0.02306 -0.00910 0.08168 -0.00269 115 3PZ 0.01980 -0.03242 -0.06266 -0.00154 -0.00803 116 4XX -0.00894 0.00207 -0.01278 0.00409 0.01116 117 4YY 0.00280 -0.00374 0.00020 -0.00832 0.00258 118 4ZZ 0.00206 0.00252 0.01369 0.00583 -0.00854 119 4XY 0.00174 -0.00298 -0.00002 0.00711 -0.00593 120 4XZ 0.00481 0.00407 0.00456 -0.00191 0.00170 121 4YZ -0.00054 -0.00987 -0.00144 -0.00144 0.00229 122 16 H 1S 0.00452 0.07391 0.08774 0.05210 -0.05904 123 2S -0.00005 0.06563 0.08983 0.04612 -0.04231 124 17 C 1S -0.01410 0.00682 0.00600 0.00680 -0.03231 125 2S 0.02775 -0.00497 -0.01603 -0.01537 0.06663 126 2PX 0.19411 0.01924 0.07575 -0.01234 0.01514 127 2PY -0.00447 -0.01181 0.00123 -0.20817 -0.03105 128 2PZ 0.02730 0.12156 -0.14258 -0.00437 -0.01504 129 3S 0.05352 -0.07601 -0.02208 -0.03703 0.12634 130 3PX 0.08302 0.01941 0.03157 -0.01147 0.02554 131 3PY -0.00950 -0.02312 0.00912 -0.08170 -0.00274 132 3PZ 0.01976 0.03237 -0.06265 -0.00158 0.00803 133 4XX -0.00895 -0.00206 -0.01277 0.00410 -0.01116 134 4YY 0.00281 0.00374 0.00020 -0.00831 -0.00258 135 4ZZ 0.00206 -0.00252 0.01369 0.00583 0.00855 136 4XY -0.00174 -0.00298 0.00002 -0.00710 -0.00593 137 4XZ 0.00480 -0.00407 0.00455 -0.00191 -0.00172 138 4YZ 0.00054 -0.00987 0.00143 0.00145 0.00228 139 18 H 1S 0.00455 -0.07385 0.08768 0.05214 0.05910 140 2S -0.00002 -0.06560 0.08978 0.04617 0.04240 141 19 C 1S 0.01710 -0.00001 0.01031 -0.02482 -0.00001 142 2S -0.03646 0.00002 -0.02328 0.06067 0.00002 143 2PX 0.08261 0.00006 0.15052 0.07224 0.00002 144 2PY 0.00004 -0.00074 0.00003 0.00009 -0.14802 145 2PZ -0.11200 0.00000 -0.01796 -0.11620 -0.00009 146 3S -0.04075 0.00002 -0.01426 0.07182 0.00003 147 3PX 0.03815 0.00002 0.05975 0.04316 0.00002 148 3PY 0.00001 -0.00455 0.00001 0.00003 -0.05354 149 3PZ -0.04371 0.00000 -0.01500 -0.05141 -0.00003 150 4XX -0.00949 0.00000 -0.01651 0.00342 0.00000 151 4YY 0.02211 0.00000 0.01868 -0.00466 0.00000 152 4ZZ -0.01140 0.00000 -0.00179 -0.00113 0.00000 153 4XY 0.00001 -0.00495 0.00000 0.00001 -0.01241 154 4XZ -0.00123 0.00000 -0.00143 -0.00615 0.00000 155 4YZ 0.00001 -0.00589 0.00000 0.00000 0.00240 156 20 H 1S -0.08184 0.00002 -0.00728 -0.03345 -0.00003 157 2S -0.06091 0.00001 0.00075 -0.04128 -0.00003 158 21 H 1S -0.05932 -0.00002 -0.11251 0.00327 0.00000 159 2S -0.04296 -0.00002 -0.09674 -0.00717 0.00000 160 22 O 1S -0.01783 0.00407 -0.01355 0.03015 0.02841 161 2S 0.04068 -0.01311 0.02865 -0.05905 -0.05933 162 2PX -0.14114 0.08094 -0.15459 0.05123 0.02426 163 2PY -0.03492 -0.01041 -0.02309 0.16540 0.14326 164 2PZ 0.13413 0.10720 0.08084 -0.01119 0.14718 165 3S 0.07105 0.00179 0.06043 -0.14823 -0.13111 166 3PX -0.08323 0.06331 -0.08863 0.03656 0.02503 167 3PY -0.03184 -0.00412 -0.02635 0.10627 0.09067 168 3PZ 0.08259 0.07160 0.05080 -0.01059 0.09741 169 4XX -0.00125 0.00273 -0.00655 0.00269 0.00341 170 4YY -0.00192 -0.00225 -0.00203 0.01240 0.00644 171 4ZZ -0.00027 -0.00289 0.00376 0.00038 0.00257 172 4XY -0.00637 0.00283 -0.00609 -0.00019 0.00300 173 4XZ 0.00326 0.00448 0.00049 0.00109 0.00118 174 4YZ 0.00518 0.00344 0.00364 0.00143 0.00552 175 23 O 1S -0.01782 -0.00404 -0.01354 0.03018 -0.02840 176 2S 0.04066 0.01306 0.02864 -0.05911 0.05929 177 2PX -0.14105 -0.08090 -0.15462 0.05131 -0.02425 178 2PY 0.03480 -0.01049 0.02303 -0.16558 0.14322 179 2PZ 0.13421 -0.10724 0.08088 -0.01109 -0.14707 180 3S 0.07100 -0.00190 0.06037 -0.14833 0.13104 181 3PX -0.08317 -0.06329 -0.08866 0.03664 -0.02502 182 3PY 0.03177 -0.00418 0.02632 -0.10639 0.09065 183 3PZ 0.08265 -0.07163 0.05082 -0.01052 -0.09734 184 4XX -0.00125 -0.00274 -0.00655 0.00270 -0.00341 185 4YY -0.00192 0.00225 -0.00203 0.01241 -0.00644 186 4ZZ -0.00027 0.00289 0.00376 0.00037 -0.00257 187 4XY 0.00637 0.00283 0.00609 0.00018 0.00300 188 4XZ 0.00326 -0.00448 0.00050 0.00109 -0.00117 189 4YZ -0.00518 0.00344 -0.00365 -0.00143 0.00552 36 37 38 39 40 O O O O O Eigenvalues -- -0.31700 -0.30649 -0.30441 -0.26333 -0.25403 1 1 C 1S 0.00006 0.00781 0.00546 0.01114 -0.00303 2 2S 0.00756 -0.01777 -0.01120 -0.02732 0.00371 3 2PX -0.11362 0.08290 -0.01211 0.02963 -0.07961 4 2PY -0.00866 0.01353 -0.17624 0.02886 -0.00760 5 2PZ -0.01231 -0.18928 0.01805 -0.05211 -0.02117 6 3S -0.02393 -0.04751 -0.02677 -0.03057 0.04576 7 3PX -0.04582 0.05897 -0.00625 0.00016 -0.06401 8 3PY -0.00925 0.01031 -0.08469 0.02923 -0.00460 9 3PZ -0.00729 -0.08890 0.01532 -0.00186 0.02168 10 4XX -0.00188 -0.00941 0.00727 -0.00411 -0.00519 11 4YY 0.00165 -0.00017 -0.00900 -0.00112 0.00057 12 4ZZ 0.00032 0.01202 0.00492 0.00609 0.00338 13 4XY 0.00746 -0.00490 -0.00356 0.00077 0.00500 14 4XZ -0.00460 -0.00372 -0.00030 -0.00248 -0.00611 15 4YZ 0.00068 0.01182 0.00269 0.00019 0.00109 16 2 C 1S -0.00176 -0.00490 -0.00413 0.01378 0.01571 17 2S 0.00617 0.00636 0.01704 -0.01990 -0.02670 18 2PX 0.11857 -0.09590 -0.01911 0.00353 0.15449 19 2PY -0.03644 0.00171 0.18563 -0.02556 -0.01769 20 2PZ -0.03079 0.23511 -0.02654 0.04011 0.10291 21 3S -0.00857 0.05431 0.00233 -0.11507 -0.13709 22 3PX 0.07923 -0.04210 -0.00286 -0.00271 0.06640 23 3PY -0.04041 0.02356 0.06307 -0.05973 -0.04232 24 3PZ -0.02225 0.09392 -0.03019 0.03792 0.06526 25 4XX 0.00054 -0.01001 0.00835 -0.00091 -0.00096 26 4YY 0.00273 0.00122 -0.01898 0.00084 -0.00015 27 4ZZ -0.00210 0.00779 0.00831 0.00335 0.00253 28 4XY 0.00209 -0.00280 0.00034 0.00331 0.00494 29 4XZ -0.00379 -0.00254 0.00124 0.01015 -0.00449 30 4YZ -0.00169 0.00768 0.00318 0.00173 0.00334 31 3 C 1S 0.00176 0.00491 -0.00411 0.01379 -0.01570 32 2S -0.00616 -0.00644 0.01701 -0.01993 0.02669 33 2PX -0.11856 0.09602 -0.01859 0.00357 -0.15447 34 2PY -0.03640 0.00284 -0.18562 0.02559 -0.01764 35 2PZ 0.03076 -0.23495 -0.02802 0.03996 -0.10287 36 3S 0.00862 -0.05418 0.00204 -0.11502 0.13710 37 3PX -0.07922 0.04214 -0.00265 -0.00264 -0.06642 38 3PY -0.04038 0.02391 -0.06295 0.05970 -0.04231 39 3PZ 0.02223 -0.09376 -0.03078 0.03786 -0.06521 40 4XX -0.00053 0.00995 0.00842 -0.00090 0.00096 41 4YY -0.00273 -0.00110 -0.01899 0.00084 0.00016 42 4ZZ 0.00210 -0.00784 0.00826 0.00334 -0.00254 43 4XY 0.00209 -0.00280 -0.00036 -0.00332 0.00494 44 4XZ 0.00379 0.00252 0.00125 0.01015 0.00448 45 4YZ -0.00169 0.00770 -0.00313 -0.00173 0.00334 46 4 C 1S -0.00006 -0.00787 0.00541 0.01113 0.00302 47 2S -0.00754 0.01791 -0.01108 -0.02729 -0.00368 48 2PX 0.11361 -0.08282 -0.01258 0.02964 0.07959 49 2PY -0.00872 0.01232 0.17634 -0.02888 -0.00766 50 2PZ 0.01231 0.18922 0.01924 -0.05196 0.02115 51 3S 0.02394 0.04774 -0.02651 -0.03060 -0.04570 52 3PX 0.04582 -0.05890 -0.00657 0.00027 0.06399 53 3PY -0.00928 0.00972 0.08480 -0.02918 -0.00465 54 3PZ 0.00730 0.08882 0.01587 -0.00176 -0.02173 55 4XX 0.00189 0.00936 0.00734 -0.00410 0.00520 56 4YY -0.00164 0.00025 -0.00900 -0.00112 -0.00056 57 4ZZ -0.00034 -0.01208 0.00484 0.00608 -0.00340 58 4XY 0.00747 -0.00492 0.00354 -0.00077 0.00500 59 4XZ 0.00459 0.00369 -0.00027 -0.00246 0.00610 60 4YZ 0.00069 0.01183 -0.00260 -0.00018 0.00109 61 5 H 1S -0.06887 -0.04313 0.04218 -0.02294 -0.06128 62 2S -0.07269 -0.05063 0.04480 -0.01081 -0.07731 63 6 H 1S 0.00383 0.13719 0.03278 0.02709 0.02354 64 2S 0.00315 0.15652 0.04389 0.06088 0.04625 65 7 H 1S 0.06889 0.04271 0.04256 -0.02284 0.06126 66 2S 0.07269 0.05016 0.04522 -0.01076 0.07728 67 8 H 1S -0.00393 -0.13744 0.03183 0.02699 -0.02361 68 2S -0.00325 -0.15687 0.04280 0.06075 -0.04636 69 9 C 1S 0.00382 -0.01474 0.00073 -0.00553 -0.00528 70 2S -0.01065 0.04347 -0.00555 0.00507 0.00521 71 2PX 0.01879 -0.00263 -0.00461 0.29955 0.03899 72 2PY 0.00176 -0.01965 -0.13473 0.00525 -0.00691 73 2PZ 0.04711 -0.21597 -0.02792 0.00767 -0.05499 74 3S 0.01620 -0.00911 0.02189 0.04141 0.05653 75 3PX 0.01404 -0.00567 -0.00094 0.20292 0.00627 76 3PY 0.01503 -0.05715 -0.04875 0.00040 -0.01067 77 3PZ 0.00060 -0.06230 -0.02903 -0.00744 -0.04450 78 4XX 0.00017 -0.00080 -0.00054 -0.00099 0.00078 79 4YY 0.00204 -0.00179 -0.00593 0.00015 -0.00116 80 4ZZ -0.00011 -0.00058 0.00886 -0.00224 -0.00258 81 4XY -0.00152 0.00003 0.00030 0.01293 -0.00320 82 4XZ -0.00220 0.00208 -0.00034 0.00067 -0.00328 83 4YZ -0.00339 0.01852 -0.00467 0.00185 0.00481 84 10 H 1S 0.02420 -0.11711 0.04708 -0.01118 -0.03555 85 2S 0.03368 -0.15227 0.05498 -0.01313 -0.04191 86 11 C 1S -0.00382 0.01473 0.00082 -0.00552 0.00528 87 2S 0.01065 -0.04343 -0.00582 0.00504 -0.00519 88 2PX -0.01880 0.00242 -0.00460 0.29954 -0.03904 89 2PY 0.00169 -0.02045 0.13460 -0.00533 -0.00692 90 2PZ -0.04707 0.21612 -0.02657 0.00781 0.05500 91 3S -0.01621 0.00896 0.02192 0.04135 -0.05658 92 3PX -0.01405 0.00551 -0.00090 0.20289 -0.00630 93 3PY 0.01501 -0.05744 0.04838 -0.00044 -0.01067 94 3PZ -0.00058 0.06248 -0.02862 -0.00735 0.04452 95 4XX -0.00017 0.00080 -0.00054 -0.00099 -0.00078 96 4YY -0.00204 0.00184 -0.00592 0.00015 0.00117 97 4ZZ 0.00011 0.00053 0.00886 -0.00224 0.00258 98 4XY -0.00152 0.00004 -0.00031 -0.01293 -0.00319 99 4XZ 0.00220 -0.00208 -0.00035 0.00067 0.00328 100 4YZ -0.00339 0.01849 0.00478 -0.00183 0.00481 101 12 H 1S -0.02420 0.11682 0.04782 -0.01112 0.03555 102 2S -0.03368 0.15194 0.05594 -0.01306 0.04190 103 13 H 1S -0.02589 -0.01074 -0.14787 0.00649 0.00179 104 2S -0.00626 -0.01045 -0.17493 0.00091 -0.00940 105 14 H 1S 0.02590 0.01168 -0.14779 0.00649 -0.00177 106 2S 0.00625 0.01156 -0.17486 0.00089 0.00945 107 15 C 1S 0.01367 -0.00223 0.00695 -0.01627 -0.01008 108 2S -0.02587 0.00907 -0.01662 0.03702 0.02696 109 2PX 0.13532 0.05251 0.01651 0.00992 0.07593 110 2PY 0.03801 0.01414 0.27585 0.00544 -0.01007 111 2PZ -0.00220 0.07189 0.01624 0.00853 0.13003 112 3S -0.08600 0.00694 -0.03822 0.07556 0.03278 113 3PX 0.01446 0.04291 0.01803 0.05245 -0.01320 114 3PY 0.07758 0.03067 0.11479 0.01068 -0.00883 115 3PZ 0.00235 0.02246 0.02276 0.02018 0.03118 116 4XX -0.01220 0.00427 0.00856 -0.00928 0.01319 117 4YY 0.00783 0.00131 -0.01616 0.00318 -0.00316 118 4ZZ 0.00295 -0.00635 0.00938 0.00524 -0.01141 119 4XY -0.00110 0.00105 0.00100 0.00059 0.00654 120 4XZ 0.00864 -0.00254 -0.00065 -0.00936 0.01216 121 4YZ 0.00305 0.00537 -0.00573 0.00229 0.00564 122 16 H 1S 0.00161 -0.05047 0.06972 0.02342 -0.09888 123 2S 0.00960 -0.07063 0.08182 0.02025 -0.12772 124 17 C 1S -0.01367 0.00221 0.00697 -0.01626 0.01008 125 2S 0.02588 -0.00901 -0.01669 0.03699 -0.02694 126 2PX -0.13532 -0.05264 0.01618 0.00986 -0.07591 127 2PY 0.03797 0.01583 -0.27576 -0.00543 -0.00997 128 2PZ 0.00217 -0.07209 0.01573 0.00848 -0.13007 129 3S 0.08600 -0.00679 -0.03828 0.07553 -0.03276 130 3PX -0.01447 -0.04309 0.01775 0.05236 0.01323 131 3PY 0.07757 0.03137 -0.11461 -0.01065 -0.00880 132 3PZ -0.00236 -0.02265 0.02262 0.02019 -0.03120 133 4XX 0.01220 -0.00432 0.00853 -0.00927 -0.01319 134 4YY -0.00783 -0.00121 -0.01617 0.00318 0.00317 135 4ZZ -0.00295 0.00629 0.00942 0.00524 0.01140 136 4XY -0.00110 0.00105 -0.00098 -0.00059 0.00655 137 4XZ -0.00864 0.00255 -0.00063 -0.00937 -0.01217 138 4YZ 0.00305 0.00534 0.00576 -0.00229 0.00563 139 18 H 1S -0.00160 0.05008 0.07005 0.02344 0.09886 140 2S -0.00960 0.07016 0.08229 0.02031 0.12768 141 19 C 1S 0.00000 0.00007 -0.02319 -0.00774 0.00000 142 2S 0.00001 -0.00019 0.06031 0.02164 0.00000 143 2PX 0.00002 -0.00012 0.04455 -0.05149 0.00001 144 2PY -0.13333 -0.04004 -0.00010 0.00001 -0.00965 145 2PZ -0.00005 0.00029 -0.09443 -0.07791 0.00000 146 3S 0.00001 -0.00020 0.06720 0.03169 -0.00001 147 3PX 0.00001 -0.00007 0.02797 -0.01890 0.00001 148 3PY 0.01517 -0.00514 -0.00001 -0.00001 -0.04441 149 3PZ -0.00001 0.00010 -0.03710 0.04381 0.00000 150 4XX 0.00000 -0.00002 0.00564 0.01347 0.00000 151 4YY 0.00000 0.00001 -0.00563 0.00735 0.00001 152 4ZZ 0.00000 0.00001 -0.00218 -0.02290 -0.00001 153 4XY -0.01759 0.00122 0.00000 0.00000 -0.01205 154 4XZ 0.00000 0.00001 -0.00358 0.00082 0.00000 155 4YZ 0.01269 0.00810 0.00002 0.00001 -0.02109 156 20 H 1S -0.00001 0.00011 -0.02998 -0.10513 0.00000 157 2S -0.00001 0.00018 -0.04624 -0.19877 0.00000 158 21 H 1S -0.00001 -0.00008 0.01971 0.07614 -0.00001 159 2S -0.00001 -0.00004 0.00819 0.08551 -0.00001 160 22 O 1S 0.02621 0.00724 0.02127 0.00251 0.00372 161 2S -0.04875 -0.01357 -0.03939 -0.00779 -0.01051 162 2PX 0.12613 -0.06777 0.08668 0.12096 0.18096 163 2PY 0.37867 0.08144 0.13359 -0.01753 -0.12363 164 2PZ -0.03076 -0.08615 -0.00219 0.25542 0.32220 165 3S -0.09777 -0.04141 -0.10756 0.01197 -0.01443 166 3PX 0.08588 -0.05118 0.06130 0.08941 0.15050 167 3PY 0.26059 0.05272 0.09414 -0.00244 -0.09375 168 3PZ -0.01830 -0.06007 -0.00615 0.18471 0.23455 169 4XX 0.00100 -0.00165 0.00464 0.00566 0.00119 170 4YY 0.01727 0.00441 0.00837 -0.00136 -0.00717 171 4ZZ -0.00089 0.00167 0.00089 -0.00376 0.00514 172 4XY 0.01105 -0.00137 -0.00086 0.00285 0.00454 173 4XZ -0.00165 -0.00263 0.00052 0.00253 0.00265 174 4YZ 0.00056 -0.00273 0.00334 0.00884 0.01004 175 23 O 1S -0.02621 -0.00737 0.02123 0.00250 -0.00372 176 2S 0.04874 0.01382 -0.03932 -0.00779 0.01051 177 2PX -0.12612 0.06719 0.08707 0.12105 -0.18099 178 2PY 0.37860 0.08219 -0.13313 0.01744 -0.12346 179 2PZ 0.03094 0.08606 -0.00175 0.25549 -0.32219 180 3S 0.09775 0.04204 -0.10731 0.01203 0.01446 181 3PX -0.08587 0.05077 0.06160 0.08949 -0.15052 182 3PY 0.26055 0.05327 -0.09384 0.00237 -0.09363 183 3PZ 0.01844 0.06004 -0.00584 0.18476 -0.23454 184 4XX -0.00100 0.00162 0.00465 0.00566 -0.00120 185 4YY -0.01726 -0.00445 0.00834 -0.00135 0.00716 186 4ZZ 0.00089 -0.00167 0.00088 -0.00377 -0.00514 187 4XY 0.01105 -0.00137 0.00086 -0.00285 0.00455 188 4XZ 0.00165 0.00262 0.00054 0.00253 -0.00264 189 4YZ 0.00055 -0.00271 -0.00335 -0.00884 0.01005 41 42 43 44 45 O V V V V Eigenvalues -- -0.23231 0.01465 0.07641 0.09036 0.11845 1 1 C 1S -0.01839 0.03010 -0.04501 0.03971 -0.01979 2 2S 0.03788 -0.05013 0.06197 -0.07171 0.02348 3 2PX -0.08442 0.06890 0.07072 -0.07518 0.06296 4 2PY -0.01923 0.04704 -0.05942 0.03905 -0.04079 5 2PZ 0.05209 -0.05385 -0.08457 -0.10241 -0.10020 6 3S 0.12510 -0.30055 0.65921 -0.48541 0.40611 7 3PX -0.06150 0.05482 0.21246 -0.28678 0.20851 8 3PY -0.03584 0.08552 -0.16296 0.16047 -0.21137 9 3PZ 0.03484 -0.04926 -0.19954 -0.28900 -0.29397 10 4XX -0.00067 -0.00182 -0.00178 0.01300 0.00366 11 4YY 0.00250 0.00027 -0.00078 -0.00474 0.00040 12 4ZZ -0.00315 0.00839 -0.00698 -0.00206 -0.00778 13 4XY -0.00009 -0.00330 0.00667 -0.00590 -0.00376 14 4XZ -0.00146 -0.00181 -0.00234 0.01206 -0.00549 15 4YZ -0.00140 0.00266 -0.00553 -0.00832 0.00143 16 2 C 1S 0.01306 0.00310 -0.04082 0.01668 0.01214 17 2S -0.02046 -0.00015 0.06456 -0.01880 -0.02877 18 2PX 0.11587 -0.00738 0.00632 0.02050 0.01162 19 2PY -0.02088 -0.00142 -0.09021 -0.00216 0.11569 20 2PZ 0.03839 0.00465 -0.00283 -0.00925 -0.04989 21 3S -0.11264 -0.06800 0.53736 -0.27180 -0.15731 22 3PX 0.03893 0.12359 -0.01598 0.09412 0.01961 23 3PY -0.05089 -0.01605 -0.18139 -0.05809 0.45411 24 3PZ 0.04840 0.03146 0.04261 0.06601 -0.00134 25 4XX 0.00415 -0.00552 0.00045 -0.01422 -0.00754 26 4YY 0.00039 0.00039 -0.01411 0.00304 0.01133 27 4ZZ -0.00190 0.00543 0.00689 0.01472 -0.00325 28 4XY 0.00172 0.00120 0.00057 0.00026 -0.00072 29 4XZ -0.01334 0.02504 -0.00043 -0.00122 -0.00192 30 4YZ 0.00110 0.00039 -0.00064 -0.00788 0.00554 31 3 C 1S 0.01306 -0.00311 -0.04082 0.01669 0.01217 32 2S -0.02044 0.00016 0.06456 -0.01876 -0.02873 33 2PX 0.11591 0.00735 0.00633 0.02053 0.01155 34 2PY 0.02086 -0.00143 0.09021 0.00210 -0.11603 35 2PZ 0.03844 -0.00466 -0.00284 -0.00923 -0.05002 36 3S -0.11268 0.06816 0.53732 -0.27226 -0.15877 37 3PX 0.03899 -0.12361 -0.01594 0.09412 0.01977 38 3PY 0.05092 -0.01615 0.18146 0.05818 -0.45467 39 3PZ 0.04844 -0.03145 0.04262 0.06605 -0.00166 40 4XX 0.00414 0.00551 0.00044 -0.01422 -0.00760 41 4YY 0.00039 -0.00039 -0.01411 0.00305 0.01136 42 4ZZ -0.00190 -0.00542 0.00690 0.01471 -0.00321 43 4XY -0.00172 0.00119 -0.00057 -0.00025 0.00075 44 4XZ -0.01334 -0.02505 -0.00043 -0.00121 -0.00193 45 4YZ -0.00110 0.00039 0.00064 0.00789 -0.00553 46 4 C 1S -0.01838 -0.03010 -0.04502 0.03970 -0.01963 47 2S 0.03787 0.05016 0.06197 -0.07173 0.02326 48 2PX -0.08441 -0.06887 0.07066 -0.07528 0.06283 49 2PY 0.01923 0.04703 0.05936 -0.03916 0.04053 50 2PZ 0.05209 0.05383 -0.08473 -0.10228 -0.10045 51 3S 0.12501 0.30063 0.65946 -0.48501 0.40373 52 3PX -0.06151 -0.05474 0.21220 -0.28745 0.20741 53 3PY 0.03584 0.08558 0.16283 -0.16100 0.21125 54 3PZ 0.03486 0.04910 -0.20010 -0.28835 -0.29496 55 4XX -0.00068 0.00182 -0.00178 0.01301 0.00369 56 4YY 0.00250 -0.00026 -0.00078 -0.00473 0.00041 57 4ZZ -0.00314 -0.00840 -0.00698 -0.00208 -0.00779 58 4XY 0.00009 -0.00330 -0.00667 0.00590 0.00375 59 4XZ -0.00146 0.00180 -0.00234 0.01205 -0.00548 60 4YZ 0.00139 0.00266 0.00552 0.00833 -0.00145 61 5 H 1S -0.01011 -0.00631 -0.01676 0.07253 -0.00285 62 2S -0.04392 0.10824 -0.40206 0.82819 -0.17295 63 6 H 1S -0.01956 0.03888 -0.02578 -0.04329 -0.02104 64 2S -0.03408 0.14899 -0.64090 -0.13901 -0.59896 65 7 H 1S -0.01015 0.00628 -0.01677 0.07253 -0.00268 66 2S -0.04393 -0.10838 -0.40218 0.82832 -0.17098 67 8 H 1S -0.01952 -0.03888 -0.02577 -0.04331 -0.02114 68 2S -0.03399 -0.14914 -0.64108 -0.13903 -0.59863 69 9 C 1S -0.00294 -0.00059 -0.02749 -0.02058 0.03441 70 2S 0.00094 0.00284 0.07059 0.03668 -0.02424 71 2PX -0.24491 0.40488 0.00431 -0.03747 0.02768 72 2PY 0.00729 -0.00305 -0.03757 -0.01521 0.10408 73 2PZ -0.02584 0.03064 0.03926 -0.04843 -0.15587 74 3S 0.02096 -0.00443 0.22379 0.19432 -0.74414 75 3PX -0.18692 0.55933 -0.01740 -0.03157 0.03233 76 3PY 0.00662 -0.01264 -0.07091 -0.07994 0.25601 77 3PZ -0.03295 0.04357 0.12045 -0.06469 -0.29427 78 4XX 0.00054 -0.00014 -0.00445 -0.00280 -0.00502 79 4YY 0.00006 0.00028 0.00465 0.00391 0.00335 80 4ZZ -0.00230 0.00007 -0.00275 -0.00737 0.00814 81 4XY -0.01117 -0.02328 0.00008 -0.00301 0.00246 82 4XZ -0.00282 0.00128 -0.00017 -0.00228 0.00041 83 4YZ -0.00043 -0.00171 0.00979 -0.00105 -0.01746 84 10 H 1S -0.00591 -0.00321 -0.02224 -0.01883 0.07084 85 2S -0.00689 -0.00643 -0.37824 -0.10235 0.96265 86 11 C 1S -0.00293 0.00059 -0.02750 -0.02056 0.03437 87 2S 0.00092 -0.00282 0.07061 0.03664 -0.02419 88 2PX -0.24490 -0.40487 0.00441 -0.03749 0.02765 89 2PY -0.00725 -0.00301 0.03759 0.01519 -0.10410 90 2PZ -0.02592 -0.03070 0.03924 -0.04840 -0.15600 91 3S 0.02102 0.00427 0.22387 0.19433 -0.74376 92 3PX -0.18694 -0.55932 -0.01733 -0.03158 0.03240 93 3PY -0.00664 -0.01260 0.07090 0.07984 -0.25584 94 3PZ -0.03302 -0.04364 0.12040 -0.06477 -0.29479 95 4XX 0.00054 0.00012 -0.00445 -0.00280 -0.00503 96 4YY 0.00005 -0.00027 0.00466 0.00391 0.00335 97 4ZZ -0.00231 -0.00007 -0.00275 -0.00737 0.00814 98 4XY 0.01117 -0.02328 -0.00007 0.00301 -0.00245 99 4XZ -0.00282 -0.00128 -0.00017 -0.00228 0.00042 100 4YZ 0.00043 -0.00170 -0.00979 0.00106 0.01746 101 12 H 1S -0.00595 0.00326 -0.02226 -0.01880 0.07082 102 2S -0.00691 0.00656 -0.37826 -0.10221 0.96276 103 13 H 1S 0.00276 -0.00031 -0.04849 0.01579 0.04206 104 2S 0.00294 -0.00381 -0.59377 0.09139 0.62731 105 14 H 1S 0.00274 0.00033 -0.04850 0.01578 0.04193 106 2S 0.00295 0.00388 -0.59375 0.09129 0.62578 107 15 C 1S 0.00798 0.02412 -0.03569 0.00973 -0.00745 108 2S -0.02131 -0.04302 0.06623 -0.04628 0.00610 109 2PX -0.08591 -0.07569 -0.00862 0.13630 -0.03634 110 2PY -0.04258 -0.04159 0.04595 0.01804 0.02603 111 2PZ -0.09027 -0.05963 -0.11810 -0.15339 -0.08825 112 3S -0.02648 -0.24087 0.45076 0.14804 0.20545 113 3PX -0.00226 -0.12694 -0.04841 0.37246 -0.13259 114 3PY -0.03468 -0.08463 0.12612 0.03084 0.15288 115 3PZ -0.02145 -0.09663 -0.29213 -0.29019 -0.20864 116 4XX -0.01038 -0.00114 -0.00274 0.01901 0.00172 117 4YY 0.00019 -0.00036 0.00166 -0.01031 -0.00041 118 4ZZ 0.01163 0.00662 -0.00390 -0.01251 -0.00115 119 4XY 0.00016 -0.00325 0.00567 -0.01311 -0.00339 120 4XZ -0.01119 0.00035 0.00271 -0.01382 0.00494 121 4YZ 0.00154 -0.00307 0.00858 0.01188 -0.00266 122 16 H 1S 0.05345 0.03087 -0.02612 -0.05962 0.00620 123 2S 0.08309 0.09692 -0.65596 -0.48431 -0.36017 124 17 C 1S 0.00798 -0.02412 -0.03570 0.00975 -0.00755 125 2S -0.02130 0.04303 0.06625 -0.04630 0.00636 126 2PX -0.08586 0.07561 -0.00860 0.13637 -0.03701 127 2PY 0.04257 -0.04157 -0.04599 -0.01797 -0.02680 128 2PZ -0.09022 0.05959 -0.11807 -0.15336 -0.08805 129 3S -0.02649 0.24088 0.45087 0.14764 0.20614 130 3PX -0.00228 0.12678 -0.04850 0.37279 -0.13395 131 3PY 0.03465 -0.08465 -0.12619 -0.03076 -0.15439 132 3PZ -0.02142 0.09654 -0.29209 -0.29014 -0.20911 133 4XX -0.01037 0.00114 -0.00275 0.01902 0.00167 134 4YY 0.00020 0.00036 0.00166 -0.01031 -0.00035 135 4ZZ 0.01162 -0.00662 -0.00390 -0.01253 -0.00117 136 4XY -0.00016 -0.00326 -0.00567 0.01311 0.00341 137 4XZ -0.01120 -0.00034 0.00271 -0.01382 0.00497 138 4YZ -0.00154 -0.00307 -0.00858 -0.01188 0.00265 139 18 H 1S 0.05341 -0.03087 -0.02611 -0.05966 0.00606 140 2S 0.08304 -0.09702 -0.65605 -0.48422 -0.36191 141 19 C 1S 0.01006 -0.00001 -0.01396 0.00108 -0.01553 142 2S -0.02346 0.00002 0.02547 0.00808 0.04517 143 2PX -0.09553 0.00000 -0.03046 -0.01204 -0.02905 144 2PY 0.00002 -0.00919 -0.00004 0.00004 -0.00085 145 2PZ -0.12624 0.00006 0.02529 0.00478 -0.00096 146 3S -0.05049 0.00016 0.18108 -0.03778 0.14583 147 3PX 0.00982 -0.00007 -0.08547 0.00541 -0.12874 148 3PY -0.00001 0.05649 -0.00009 0.00008 -0.00188 149 3PZ -0.00815 0.00010 0.11671 0.03711 0.01649 150 4XX 0.02048 -0.00001 -0.00776 0.00536 -0.00176 151 4YY 0.00808 0.00000 0.00228 -0.01029 0.00184 152 4ZZ -0.02743 0.00000 -0.00214 0.00330 -0.00157 153 4XY 0.00000 0.00217 0.00000 0.00000 0.00005 154 4XZ 0.00372 0.00000 -0.00081 -0.00415 -0.00227 155 4YZ 0.00001 0.00107 0.00000 0.00000 -0.00003 156 20 H 1S -0.13780 0.00000 -0.00842 0.01060 -0.01768 157 2S -0.15698 -0.00014 -0.19447 0.00191 -0.05820 158 21 H 1S 0.10923 -0.00003 -0.02088 0.03461 -0.01349 159 2S 0.16408 -0.00012 -0.17407 0.06883 -0.23615 160 22 O 1S 0.00148 -0.00364 0.00151 -0.03426 0.00393 161 2S -0.00651 0.01503 0.00678 0.05763 0.00238 162 2PX 0.12692 0.00146 -0.01812 0.16524 0.01130 163 2PY -0.03827 -0.00128 0.00173 0.05647 0.00581 164 2PZ 0.25314 0.02078 0.03411 -0.05680 0.03503 165 3S 0.01139 0.01571 -0.03248 0.37315 -0.07127 166 3PX 0.09901 -0.02605 -0.03372 0.23475 -0.01194 167 3PY -0.03075 0.01497 0.03208 0.10813 0.01635 168 3PZ 0.19646 0.00804 0.05510 -0.07462 0.06740 169 4XX 0.00391 0.00404 0.00538 -0.01012 0.00054 170 4YY -0.00461 0.00372 0.00363 -0.00394 0.00606 171 4ZZ -0.00123 -0.00148 0.00413 -0.01147 0.00448 172 4XY 0.00376 -0.00125 -0.00222 0.00091 -0.00209 173 4XZ 0.00376 -0.00296 -0.00427 -0.00164 -0.00338 174 4YZ 0.00671 0.00173 -0.00082 -0.00122 0.00106 175 23 O 1S 0.00148 0.00365 0.00149 -0.03424 0.00360 176 2S -0.00651 -0.01504 0.00680 0.05761 0.00284 177 2PX 0.12696 -0.00150 -0.01808 0.16522 0.01130 178 2PY 0.03815 -0.00128 -0.00177 -0.05642 -0.00622 179 2PZ 0.25313 -0.02077 0.03413 -0.05684 0.03541 180 3S 0.01143 -0.01577 -0.03219 0.37279 -0.06756 181 3PX 0.09905 0.02601 -0.03363 0.23466 -0.01198 182 3PY 0.03066 0.01497 -0.03215 -0.10803 -0.01723 183 3PZ 0.19645 -0.00802 0.05510 -0.07468 0.06794 184 4XX 0.00390 -0.00404 0.00537 -0.01011 0.00038 185 4YY -0.00461 -0.00371 0.00362 -0.00393 0.00599 186 4ZZ -0.00124 0.00148 0.00412 -0.01145 0.00436 187 4XY -0.00376 -0.00125 0.00222 -0.00091 0.00207 188 4XZ 0.00376 0.00296 -0.00428 -0.00164 -0.00334 189 4YZ -0.00671 0.00173 0.00082 0.00122 -0.00107 46 47 48 49 50 V V V V V Eigenvalues -- 0.12087 0.13804 0.13864 0.14088 0.15924 1 1 C 1S 0.04082 0.00194 0.03156 0.02043 0.03057 2 2S -0.04273 0.01374 -0.04078 0.00516 -0.02300 3 2PX -0.00637 -0.10957 0.09268 -0.07385 -0.13503 4 2PY 0.04805 0.00929 0.03692 0.04967 0.03045 5 2PZ 0.01182 -0.02921 0.20015 0.05879 -0.01509 6 3S -0.66804 -0.11394 -0.47565 -0.60717 -0.59389 7 3PX -0.12028 -0.21881 0.26830 -0.16448 -0.24417 8 3PY -0.01525 0.00399 0.15837 -0.09281 0.21275 9 3PZ 0.00687 -0.09254 0.47717 0.15834 -0.00563 10 4XX 0.00877 -0.00009 0.00040 0.00246 0.00345 11 4YY 0.00168 0.00384 -0.00206 -0.00179 -0.00143 12 4ZZ -0.00058 0.00080 0.00790 0.00457 0.00648 13 4XY -0.00100 -0.00686 0.00478 -0.00064 -0.00148 14 4XZ 0.00383 0.00399 -0.00635 -0.00317 -0.00219 15 4YZ -0.00011 -0.00008 0.00883 -0.00100 0.00225 16 2 C 1S 0.00691 0.00807 -0.00797 0.03122 -0.05905 17 2S 0.00347 -0.00552 0.01054 -0.02770 0.06605 18 2PX -0.00960 -0.06270 0.05722 0.00016 -0.09953 19 2PY 0.08198 0.02448 0.00530 0.21318 -0.03827 20 2PZ -0.02568 0.00780 0.00972 0.02265 -0.02381 21 3S -0.31746 -0.13229 0.12071 -0.73421 1.01084 22 3PX 0.07425 -0.11455 0.16870 0.04280 -0.28274 23 3PY 0.16413 0.09521 -0.01006 0.64808 -0.20773 24 3PZ -0.09053 -0.04515 0.00609 -0.04426 0.00857 25 4XX -0.01046 0.00390 -0.00141 0.00884 0.00146 26 4YY 0.00560 0.00115 0.00195 0.00285 -0.00383 27 4ZZ 0.00537 -0.00264 -0.00177 -0.00565 -0.00761 28 4XY -0.00561 0.00113 0.00516 0.00213 0.00953 29 4XZ -0.00305 -0.00697 0.00785 0.00014 -0.00279 30 4YZ -0.00354 -0.00187 0.00320 -0.00084 0.00342 31 3 C 1S -0.00684 0.00812 -0.00800 -0.03118 -0.05904 32 2S -0.00361 -0.00556 0.01051 0.02767 0.06628 33 2PX 0.00966 -0.06266 0.05718 -0.00047 -0.09958 34 2PY 0.08152 -0.02480 -0.00486 0.21317 0.03687 35 2PZ 0.02549 0.00785 0.00974 -0.02272 -0.02288 36 3S 0.31651 -0.13355 0.12220 0.73367 1.00882 37 3PX -0.07416 -0.11448 0.16860 -0.04349 -0.28402 38 3PY 0.16235 -0.09615 0.01115 0.64805 0.20482 39 3PZ 0.09070 -0.04497 0.00622 0.04401 0.01479 40 4XX 0.01044 0.00391 -0.00141 -0.00883 0.00139 41 4YY -0.00555 0.00116 0.00194 -0.00285 -0.00369 42 4ZZ -0.00538 -0.00265 -0.00176 0.00566 -0.00766 43 4XY -0.00561 -0.00113 -0.00516 0.00212 -0.00954 44 4XZ 0.00303 -0.00696 0.00785 -0.00017 -0.00277 45 4YZ -0.00356 0.00188 -0.00320 -0.00084 -0.00319 46 4 C 1S -0.04093 0.00197 0.03154 -0.02045 0.02945 47 2S 0.04284 0.01372 -0.04076 -0.00510 -0.02191 48 2PX 0.00658 -0.10968 0.09284 0.07329 -0.13414 49 2PY 0.04830 -0.00941 -0.03668 0.04963 -0.03152 50 2PZ -0.01234 -0.02912 0.20002 -0.05913 -0.01638 51 3S 0.67014 -0.11456 -0.47506 0.60715 -0.57377 52 3PX 0.12098 -0.21923 0.26904 0.16316 -0.24205 53 3PY -0.01422 -0.00402 -0.15799 -0.09286 -0.21675 54 3PZ -0.00833 -0.09213 0.47656 -0.15895 -0.01095 55 4XX -0.00876 -0.00009 0.00039 -0.00247 0.00348 56 4YY -0.00168 0.00384 -0.00207 0.00180 -0.00169 57 4ZZ 0.00056 0.00081 0.00793 -0.00457 0.00651 58 4XY -0.00098 0.00687 -0.00478 -0.00061 0.00154 59 4XZ -0.00384 0.00397 -0.00633 0.00319 -0.00225 60 4YZ -0.00011 0.00008 -0.00882 -0.00099 -0.00227 61 5 H 1S 0.03323 0.02960 -0.04584 -0.00610 0.01859 62 2S 0.38050 0.39862 -0.49012 0.23906 0.62220 63 6 H 1S -0.01328 -0.00430 0.05675 0.01421 0.02943 64 2S 0.26705 -0.06546 0.92398 0.41324 0.31030 65 7 H 1S -0.03322 0.02956 -0.04583 0.00626 0.01841 66 2S -0.38120 0.39901 -0.49010 -0.23711 0.61750 67 8 H 1S 0.01319 -0.00427 0.05677 -0.01427 0.02955 68 2S -0.26983 -0.06505 0.92331 -0.41400 0.29903 69 9 C 1S -0.00215 -0.01158 0.00904 0.03295 0.02884 70 2S 0.00083 0.04050 0.00230 -0.05298 -0.06317 71 2PX -0.04209 -0.06448 -0.06434 0.00418 0.01376 72 2PY 0.00724 -0.01089 0.02411 0.07455 0.06142 73 2PZ -0.02714 0.05067 -0.01856 -0.05798 -0.02689 74 3S 0.00013 0.17728 -0.19330 -0.59026 -0.52871 75 3PX -0.04863 0.00860 -0.09963 0.03577 0.04441 76 3PY -0.06081 -0.10587 0.08593 -0.02863 0.29085 77 3PZ -0.12681 0.07369 -0.05129 -0.30736 -0.00872 78 4XX -0.00174 -0.00897 -0.00162 0.00390 0.00233 79 4YY -0.00234 0.00410 0.00151 -0.00602 -0.00605 80 4ZZ 0.00217 0.00559 0.00393 0.00410 0.00101 81 4XY 0.00188 -0.00087 -0.00206 0.00046 0.00502 82 4XZ 0.00102 0.00560 -0.01183 -0.00005 -0.00081 83 4YZ 0.00021 0.00054 -0.00209 0.00134 0.00562 84 10 H 1S 0.00019 0.01973 0.02402 0.00991 -0.01226 85 2S 0.07027 -0.24527 0.19702 0.59604 0.45848 86 11 C 1S 0.00230 -0.01152 0.00901 -0.03299 0.02985 87 2S -0.00098 0.04041 0.00232 0.05298 -0.06476 88 2PX 0.04221 -0.06436 -0.06436 -0.00418 0.01417 89 2PY 0.00678 0.01078 -0.02400 0.07465 -0.06234 90 2PZ 0.02645 0.05058 -0.01846 0.05808 -0.02780 91 3S -0.00344 0.17610 -0.19271 0.59115 -0.54506 92 3PX 0.04878 0.00882 -0.09962 -0.03564 0.04518 93 3PY -0.06200 0.10591 -0.08586 -0.02820 -0.29394 94 3PZ 0.12549 0.07325 -0.05079 0.30754 -0.01436 95 4XX 0.00173 -0.00896 -0.00162 -0.00390 0.00231 96 4YY 0.00235 0.00409 0.00152 0.00602 -0.00595 97 4ZZ -0.00214 0.00559 0.00392 -0.00411 0.00100 98 4XY 0.00187 0.00088 0.00206 0.00045 -0.00500 99 4XZ -0.00101 0.00559 -0.01183 0.00007 -0.00081 100 4YZ 0.00029 -0.00055 0.00209 0.00134 -0.00565 101 12 H 1S 0.00008 0.01974 0.02398 -0.00997 -0.01177 102 2S -0.06598 -0.24428 0.19617 -0.59689 0.47310 103 13 H 1S -0.02824 0.00239 0.00825 -0.01874 -0.02501 104 2S -0.38111 0.15561 -0.02874 -1.03522 -0.60293 105 14 H 1S 0.02841 0.00235 0.00832 0.01871 -0.02597 106 2S 0.38371 0.15399 -0.02676 1.03540 -0.60932 107 15 C 1S -0.02299 -0.00025 -0.02516 -0.00865 -0.00655 108 2S 0.05960 0.01384 0.04827 -0.01261 0.02875 109 2PX -0.16101 -0.11938 0.06866 0.06975 -0.19270 110 2PY 0.17447 -0.00905 0.03450 0.00806 0.02355 111 2PZ 0.03774 0.05705 -0.10759 -0.11883 -0.05838 112 3S 0.14495 -0.11142 0.36937 0.38484 -0.01622 113 3PX -0.30144 -0.19982 0.22458 0.14431 -0.42736 114 3PY 0.35034 -0.04041 0.11374 -0.16788 -0.05008 115 3PZ -0.12402 0.11644 -0.25306 -0.33075 -0.23968 116 4XX -0.00926 -0.00432 0.00045 -0.00332 -0.00455 117 4YY 0.01245 0.00303 0.00152 -0.00063 0.00000 118 4ZZ -0.00477 0.00029 -0.00934 -0.00083 0.00510 119 4XY -0.00639 0.00398 -0.00166 0.00535 0.01959 120 4XZ 0.00626 0.00808 -0.00282 -0.00406 0.01309 121 4YZ 0.00187 -0.00119 0.00659 -0.00196 0.01143 122 16 H 1S -0.03537 0.00865 -0.04489 0.00657 -0.01415 123 2S -0.41057 0.19724 -0.58107 -0.40630 -0.28356 124 17 C 1S 0.02292 -0.00021 -0.02515 0.00867 -0.00562 125 2S -0.05952 0.01376 0.04829 0.01258 0.02754 126 2PX 0.16073 -0.11933 0.06862 -0.07017 -0.19339 127 2PY 0.17433 0.00905 -0.03440 0.00810 -0.02506 128 2PZ -0.03803 0.05692 -0.10752 0.11893 -0.05628 129 3S -0.14357 -0.11154 0.36905 -0.38531 -0.03186 130 3PX 0.30066 -0.19973 0.22457 -0.14527 -0.42854 131 3PY 0.34952 0.04068 -0.11379 -0.16780 0.04648 132 3PZ 0.12332 0.11615 -0.25272 0.33095 -0.23142 133 4XX 0.00926 -0.00433 0.00045 0.00331 -0.00455 134 4YY -0.01245 0.00303 0.00152 0.00064 0.00026 135 4ZZ 0.00477 0.00030 -0.00934 0.00085 0.00501 136 4XY -0.00638 -0.00399 0.00166 0.00533 -0.01961 137 4XZ -0.00624 0.00807 -0.00281 0.00408 0.01303 138 4YZ 0.00189 0.00119 -0.00658 -0.00196 -0.01149 139 18 H 1S 0.03544 0.00867 -0.04490 -0.00654 -0.01426 140 2S 0.40890 0.19721 -0.58062 0.40690 -0.27170 141 19 C 1S -0.00001 -0.10241 -0.03134 -0.00004 0.05077 142 2S 0.00006 0.15345 0.06831 0.00005 -0.08409 143 2PX -0.00004 -0.21492 -0.14553 -0.00003 -0.10651 144 2PY 0.37946 0.00009 -0.00007 -0.18598 -0.00063 145 2PZ 0.00008 0.16065 0.01436 -0.00003 -0.08696 146 3S 0.00010 1.62863 0.45236 0.00056 -0.71658 147 3PX -0.00022 -0.54165 -0.40224 -0.00006 -0.36744 148 3PY 0.83571 0.00024 -0.00018 -0.47353 -0.00101 149 3PZ 0.00023 0.40189 0.07310 -0.00011 -0.26094 150 4XX 0.00000 -0.01298 -0.00572 -0.00001 -0.01099 151 4YY 0.00001 0.00211 -0.00221 0.00001 0.01627 152 4ZZ 0.00000 -0.01144 -0.00190 -0.00001 0.00025 153 4XY -0.02402 -0.00001 0.00000 0.00974 0.00003 154 4XZ -0.00001 -0.00718 -0.00518 0.00000 -0.00300 155 4YZ 0.01474 0.00001 0.00000 -0.00621 -0.00002 156 20 H 1S -0.00005 -0.06623 -0.01360 -0.00003 0.00653 157 2S -0.00006 -1.12985 -0.17002 -0.00027 0.78863 158 21 H 1S -0.00002 -0.07938 -0.02514 -0.00004 -0.04007 159 2S -0.00038 -1.32788 -0.69389 -0.00035 -0.20366 160 22 O 1S -0.07059 0.01518 -0.01901 0.03571 0.00901 161 2S 0.10155 -0.00879 0.03432 -0.05508 -0.03205 162 2PX -0.00645 -0.05696 0.05794 0.01943 -0.09483 163 2PY 0.09206 -0.01743 0.03775 -0.03284 0.01895 164 2PZ 0.08050 0.00690 -0.01036 -0.06185 0.13033 165 3S 0.80438 -0.19456 0.22737 -0.42266 -0.03808 166 3PX -0.01961 -0.04256 0.12410 0.02206 -0.13252 167 3PY 0.18974 -0.03517 0.11184 -0.10637 0.04836 168 3PZ 0.11806 -0.01461 0.00001 -0.11336 0.22539 169 4XX -0.03499 0.01248 0.00070 0.01167 -0.00044 170 4YY -0.01334 0.00762 0.00012 0.00669 -0.00663 171 4ZZ -0.02540 0.01062 -0.00706 0.01116 0.00048 172 4XY 0.00532 -0.00236 -0.00152 0.00017 -0.00092 173 4XZ 0.01034 -0.00980 -0.00885 -0.00297 -0.00240 174 4YZ 0.00120 0.00054 -0.00078 -0.00280 -0.00702 175 23 O 1S 0.07063 0.01523 -0.01904 -0.03563 0.00885 176 2S -0.10158 -0.00885 0.03437 0.05494 -0.03179 177 2PX 0.00635 -0.05696 0.05791 -0.01965 -0.09513 178 2PY 0.09204 0.01748 -0.03777 -0.03272 -0.01886 179 2PZ -0.08021 0.00686 -0.01035 0.06191 0.13096 180 3S -0.80491 -0.19516 0.22768 0.42182 -0.03617 181 3PX 0.01935 -0.04257 0.12406 -0.02238 -0.13264 182 3PY 0.18969 0.03531 -0.11193 -0.10607 -0.04832 183 3PZ -0.11755 -0.01470 0.00004 0.11342 0.22681 184 4XX 0.03500 0.01250 0.00070 -0.01165 -0.00049 185 4YY 0.01336 0.00763 0.00011 -0.00668 -0.00668 186 4ZZ 0.02543 0.01064 -0.00707 -0.01113 0.00043 187 4XY 0.00533 0.00236 0.00153 0.00017 0.00087 188 4XZ -0.01036 -0.00981 -0.00884 0.00297 -0.00238 189 4YZ 0.00118 -0.00053 0.00078 -0.00280 0.00705 51 52 53 54 55 V V V V V Eigenvalues -- 0.16034 0.16432 0.18111 0.18347 0.19329 1 1 C 1S 0.06787 0.03639 -0.06291 -0.02902 -0.07768 2 2S -0.06448 -0.03266 0.04955 0.01457 0.08426 3 2PX -0.05112 0.12783 0.08621 0.03614 0.03974 4 2PY -0.06341 0.03501 0.02187 -0.04401 0.05736 5 2PZ 0.08378 -0.05709 0.08919 -0.02656 -0.03953 6 3S -1.24178 -0.61545 1.22647 0.58284 1.15022 7 3PX -0.11106 0.43132 0.21199 -0.11313 0.17183 8 3PY -0.26985 0.23664 0.39818 -0.15735 0.15280 9 3PZ 0.33107 -0.30335 0.35852 -0.03270 -0.06626 10 4XX -0.00210 0.01757 -0.00218 -0.00415 -0.00242 11 4YY 0.01536 -0.00282 -0.00847 -0.00228 -0.01726 12 4ZZ -0.00100 -0.00814 -0.00082 -0.00243 -0.00227 13 4XY 0.00360 0.01286 -0.00256 -0.00296 -0.00251 14 4XZ 0.00336 -0.00759 -0.00201 0.00471 0.00449 15 4YZ -0.00195 -0.01021 -0.00236 -0.00527 0.00327 16 2 C 1S 0.00174 -0.08876 -0.02727 0.02234 0.04485 17 2S -0.01670 0.09755 0.06508 -0.01836 -0.09020 18 2PX 0.00496 0.11738 -0.06648 -0.00058 -0.03551 19 2PY -0.06844 -0.00599 -0.03920 -0.01570 0.11142 20 2PZ -0.05521 -0.02732 0.04327 0.08533 -0.06150 21 3S 0.06161 1.46687 0.25206 -0.38891 -0.47483 22 3PX 0.09860 0.34844 -0.24973 -0.04612 -0.18947 23 3PY -0.11888 -0.04713 -0.36304 -0.16713 0.67984 24 3PZ -0.36827 -0.09449 -0.06759 0.30149 -0.20399 25 4XX 0.00401 -0.01482 0.00614 0.00312 -0.00130 26 4YY -0.00811 0.00445 0.00296 -0.00114 0.00106 27 4ZZ 0.00278 -0.00590 -0.01220 0.00329 0.00686 28 4XY -0.00152 -0.00940 0.00893 -0.00351 0.00746 29 4XZ -0.00135 -0.00050 0.00234 0.00315 -0.00049 30 4YZ 0.01360 -0.00037 0.00023 -0.00513 0.00563 31 3 C 1S -0.00029 -0.08880 0.02732 0.02237 -0.04480 32 2S 0.01509 0.09768 -0.06513 -0.01843 0.09016 33 2PX -0.00368 0.11744 0.06626 -0.00041 0.03505 34 2PY -0.06914 0.00580 -0.03935 0.01564 0.11149 35 2PZ 0.05572 -0.02709 -0.04338 0.08530 0.06129 36 3S -0.08606 1.46725 -0.25276 -0.38896 0.47374 37 3PX -0.09475 0.34791 0.24921 -0.04577 0.18771 38 3PY -0.12277 0.04713 -0.36376 0.16680 0.68036 39 3PZ 0.36848 -0.09261 0.06699 0.30187 0.20323 40 4XX -0.00395 -0.01486 -0.00614 0.00311 0.00130 41 4YY 0.00815 0.00449 -0.00295 -0.00114 -0.00107 42 4ZZ -0.00262 -0.00590 0.01220 0.00330 -0.00684 43 4XY -0.00139 0.00940 0.00891 0.00352 0.00744 44 4XZ 0.00142 -0.00049 -0.00234 0.00315 0.00048 45 4YZ 0.01365 0.00044 0.00022 0.00514 0.00561 46 4 C 1S -0.06852 0.03610 0.06289 -0.02899 0.07759 47 2S 0.06498 -0.03242 -0.04953 0.01457 -0.08421 48 2PX 0.05279 0.12804 -0.08634 0.03608 -0.03977 49 2PY -0.06281 -0.03539 0.02181 0.04384 0.05756 50 2PZ -0.08313 -0.05761 -0.08895 -0.02663 0.03958 51 3S 1.25389 -0.60966 -1.22643 0.58227 -1.14817 52 3PX 0.11325 0.43137 -0.21224 -0.11324 -0.17250 53 3PY -0.26553 -0.23845 0.39794 0.15707 0.15344 54 3PZ -0.32920 -0.30524 -0.35809 -0.03285 0.06685 55 4XX 0.00195 0.01758 0.00217 -0.00412 0.00241 56 4YY -0.01532 -0.00288 0.00846 -0.00228 0.01725 57 4ZZ 0.00095 -0.00814 0.00082 -0.00244 0.00227 58 4XY 0.00363 -0.01285 -0.00255 0.00297 -0.00250 59 4XZ -0.00330 -0.00762 0.00201 0.00471 -0.00446 60 4YZ -0.00194 0.01019 -0.00239 0.00527 0.00323 61 5 H 1S 0.00836 -0.00005 -0.00916 0.01219 0.00196 62 2S 0.27702 0.04498 -0.74834 -0.18059 -0.44863 63 6 H 1S -0.00670 -0.05705 0.00739 -0.01801 -0.02298 64 2S 0.66129 -0.13235 0.05252 -0.31418 -0.54440 65 7 H 1S -0.00869 -0.00011 0.00914 0.01225 -0.00186 66 2S -0.28794 0.04396 0.74793 -0.18015 0.44819 67 8 H 1S 0.00648 -0.05696 -0.00733 -0.01802 0.02302 68 2S -0.66518 -0.13524 -0.05185 -0.31392 0.54403 69 9 C 1S -0.05955 0.02212 0.03708 0.00225 -0.06536 70 2S 0.09214 0.01560 -0.06632 -0.01354 0.12973 71 2PX -0.02564 -0.02368 0.07090 0.04823 0.05031 72 2PY -0.05165 0.04598 0.04630 0.01135 -0.04574 73 2PZ 0.05363 0.00760 0.00732 0.00949 0.07296 74 3S 0.95920 -0.51775 -0.18742 -0.05775 0.58534 75 3PX -0.04591 -0.04846 0.15619 -0.00001 0.04007 76 3PY -0.18817 0.22730 0.31870 0.05025 -0.47100 77 3PZ 0.32502 0.08880 -0.23247 0.05385 0.57593 78 4XX 0.00025 -0.00792 -0.00083 0.00341 0.00080 79 4YY -0.00668 0.00268 0.00663 -0.00054 -0.01346 80 4ZZ 0.00041 0.01650 0.00829 -0.00523 0.00008 81 4XY 0.00126 -0.00618 -0.00229 0.00196 -0.00113 82 4XZ 0.00028 -0.00165 0.00014 -0.00304 0.00054 83 4YZ -0.00186 0.00152 0.00228 0.00808 -0.00753 84 10 H 1S -0.02737 0.03651 0.03935 -0.04838 -0.02859 85 2S -0.85320 0.28635 0.55196 -0.03964 -1.09155 86 11 C 1S 0.05894 0.02241 -0.03712 0.00223 0.06532 87 2S -0.09116 0.01517 0.06644 -0.01349 -0.12965 88 2PX 0.02546 -0.02359 -0.07087 0.04805 -0.05016 89 2PY -0.05034 -0.04619 0.04647 -0.01131 -0.04570 90 2PZ -0.05316 0.00734 -0.00722 0.00947 -0.07316 91 3S -0.94732 -0.52229 0.18845 -0.05791 -0.58470 92 3PX 0.04523 -0.04839 -0.15618 -0.00047 -0.03977 93 3PY -0.18203 -0.22824 0.31937 -0.05008 -0.47083 94 3PZ -0.32516 0.08739 0.23259 0.05410 -0.57655 95 4XX -0.00025 -0.00792 0.00082 0.00341 -0.00080 96 4YY 0.00676 0.00272 -0.00662 -0.00054 0.01347 97 4ZZ -0.00051 0.01649 -0.00828 -0.00524 -0.00008 98 4XY 0.00133 0.00619 -0.00231 -0.00196 -0.00117 99 4XZ -0.00027 -0.00166 -0.00014 -0.00304 -0.00053 100 4YZ -0.00176 -0.00152 0.00229 -0.00808 -0.00751 101 12 H 1S 0.02739 0.03663 -0.03926 -0.04840 0.02867 102 2S 0.84363 0.29030 -0.55298 -0.03997 1.09190 103 13 H 1S 0.05361 0.01081 0.00812 -0.00407 -0.05690 104 2S 0.30336 -0.54475 0.46407 -0.01589 -0.97799 105 14 H 1S -0.05323 0.01054 -0.00808 -0.00415 0.05690 106 2S -0.29018 -0.54522 -0.46307 -0.01647 0.97784 107 15 C 1S -0.05233 0.05105 -0.06994 0.01013 -0.02525 108 2S 0.06659 -0.07001 0.08978 -0.01963 0.01155 109 2PX 0.03968 0.04669 0.02897 0.09961 -0.00713 110 2PY -0.08175 -0.06121 -0.03032 -0.01610 -0.00579 111 2PZ -0.12801 0.05031 -0.14770 0.08855 -0.00156 112 3S 0.89248 -0.81678 1.07138 -0.18297 0.68373 113 3PX 0.07803 0.05797 0.12665 0.31316 0.13538 114 3PY -0.20527 -0.33246 -0.02722 -0.12501 -0.34095 115 3PZ -0.50059 0.14525 -0.48227 0.20136 0.03704 116 4XX -0.00086 0.01282 -0.00021 0.00070 -0.00211 117 4YY -0.01426 -0.01073 -0.01340 -0.00400 -0.00077 118 4ZZ 0.00527 0.00063 -0.00524 -0.00006 0.00182 119 4XY -0.00101 -0.00279 -0.00011 -0.00836 0.00101 120 4XZ 0.00336 -0.00158 -0.00247 -0.00721 0.00399 121 4YZ -0.00402 -0.00143 -0.00487 0.00196 0.00119 122 16 H 1S 0.00831 0.03309 -0.04772 0.01782 0.00367 123 2S -0.69333 0.68594 -0.99903 0.43011 -0.09437 124 17 C 1S 0.05213 0.05140 0.06993 0.01028 0.02533 125 2S -0.06666 -0.07045 -0.08976 -0.01983 -0.01163 126 2PX -0.03662 0.04647 -0.02911 0.09953 0.00703 127 2PY -0.08172 0.06079 -0.03038 0.01601 -0.00566 128 2PZ 0.12868 0.05124 0.14746 0.08898 0.00141 129 3S -0.88708 -0.82286 -1.07110 -0.18545 -0.68513 130 3PX -0.07116 0.05747 -0.12715 0.31274 -0.13556 131 3PY -0.20822 0.33103 -0.02755 0.12475 -0.34033 132 3PZ 0.50398 0.14876 0.48161 0.20297 -0.03779 133 4XX 0.00087 0.01283 0.00021 0.00071 0.00212 134 4YY 0.01432 -0.01065 0.01341 -0.00397 0.00076 135 4ZZ -0.00537 0.00061 0.00524 -0.00006 -0.00183 136 4XY -0.00068 0.00279 -0.00013 0.00836 0.00098 137 4XZ -0.00357 -0.00159 0.00248 -0.00721 -0.00399 138 4YZ -0.00381 0.00140 -0.00489 -0.00198 0.00115 139 18 H 1S -0.00821 0.03309 0.04766 0.01789 -0.00380 140 2S 0.69425 0.69092 0.99796 0.43256 0.09426 141 19 C 1S -0.00048 0.01819 0.00002 0.01902 0.00002 142 2S 0.00079 -0.02344 -0.00003 -0.02489 -0.00007 143 2PX 0.00124 -0.07019 0.00027 -0.32456 0.00000 144 2PY -0.08114 -0.00023 0.07718 0.00010 0.00158 145 2PZ 0.00031 0.16705 0.00022 -0.27140 0.00009 146 3S 0.00629 -0.09182 -0.00026 -0.19688 -0.00020 147 3PX 0.00415 -0.22809 0.00070 -0.93476 0.00001 148 3PY -0.13746 -0.00034 0.28905 0.00039 0.12677 149 3PZ 0.00125 0.41722 0.00060 -0.73767 0.00019 150 4XX 0.00008 0.00558 0.00000 -0.00241 -0.00001 151 4YY -0.00014 0.00099 0.00000 -0.00055 0.00000 152 4ZZ 0.00001 -0.00437 0.00000 0.00750 0.00000 153 4XY 0.00324 0.00001 -0.00739 0.00000 -0.00220 154 4XZ 0.00006 -0.01155 0.00000 -0.00443 -0.00001 155 4YZ -0.00313 0.00000 0.00828 0.00000 0.00122 156 20 H 1S 0.00000 -0.02330 -0.00001 0.04967 0.00001 157 2S -0.00600 -0.39829 -0.00080 1.35643 -0.00008 158 21 H 1S 0.00034 0.00933 0.00003 -0.03603 0.00000 159 2S 0.00231 0.00333 0.00122 -1.32308 0.00023 160 22 O 1S 0.01024 -0.04055 -0.01016 -0.02122 -0.00383 161 2S -0.01529 0.06809 0.00909 0.02359 -0.00338 162 2PX 0.02144 0.08136 -0.03516 0.07161 0.00445 163 2PY 0.00670 0.06722 0.05714 0.05796 0.03560 164 2PZ -0.03997 -0.00797 0.02855 0.01069 0.00383 165 3S -0.12405 0.47805 0.15198 0.30966 0.07504 166 3PX 0.00981 0.12832 -0.07327 0.19085 -0.00804 167 3PY 0.00163 0.15310 0.08126 0.10406 0.06248 168 3PZ -0.08727 -0.05361 0.00915 0.04963 0.03035 169 4XX 0.00299 -0.01048 -0.00869 -0.00232 -0.00786 170 4YY 0.00319 -0.00866 -0.00070 -0.00723 0.00099 171 4ZZ 0.00365 -0.00975 -0.00649 -0.01416 -0.00534 172 4XY -0.00282 0.00847 -0.00432 -0.00362 -0.00177 173 4XZ -0.00120 -0.00358 0.00494 0.00194 0.00181 174 4YZ 0.00209 0.00221 0.00352 -0.00445 0.00228 175 23 O 1S -0.01015 -0.04060 0.01017 -0.02121 0.00379 176 2S 0.01547 0.06818 -0.00913 0.02358 0.00337 177 2PX -0.02029 0.08127 0.03506 0.07164 -0.00443 178 2PY 0.00745 -0.06711 0.05715 -0.05786 0.03549 179 2PZ 0.03777 -0.00783 -0.02856 0.01066 -0.00383 180 3S 0.12176 0.47860 -0.15214 0.30963 -0.07443 181 3PX -0.00841 0.12832 0.07302 0.19102 0.00821 182 3PY 0.00338 -0.15299 0.08128 -0.10397 0.06236 183 3PZ 0.08364 -0.05323 -0.00916 0.04964 -0.03033 184 4XX -0.00292 -0.01048 0.00868 -0.00231 0.00783 185 4YY -0.00302 -0.00868 0.00070 -0.00724 -0.00102 186 4ZZ -0.00359 -0.00976 0.00650 -0.01415 0.00531 187 4XY -0.00279 -0.00849 -0.00433 0.00361 -0.00178 188 4XZ 0.00126 -0.00358 -0.00494 0.00193 -0.00181 189 4YZ 0.00197 -0.00219 0.00351 0.00446 0.00230 56 57 58 59 60 V V V V V Eigenvalues -- 0.20297 0.20974 0.22030 0.22513 0.23266 1 1 C 1S 0.04327 -0.02438 -0.00029 0.02042 0.01365 2 2S -0.02232 0.01552 -0.00826 -0.00703 -0.03105 3 2PX -0.00482 -0.03872 -0.00039 0.15494 0.05189 4 2PY 0.08113 -0.04269 -0.05318 -0.11371 -0.00453 5 2PZ -0.08849 0.02890 0.02344 0.22787 0.00347 6 3S -0.92082 0.52137 0.10263 -0.46323 -0.18953 7 3PX 0.26530 -0.41734 0.11036 0.68000 0.26146 8 3PY 0.28500 -0.07548 -0.15858 -0.60385 0.08551 9 3PZ -0.38572 0.08202 -0.07971 0.86673 0.10195 10 4XX -0.00002 -0.00865 0.00693 -0.00670 0.01439 11 4YY 0.00463 -0.00171 -0.00872 0.00900 -0.00639 12 4ZZ 0.00561 0.00769 -0.00168 -0.00061 -0.01131 13 4XY 0.00974 -0.00413 -0.01764 -0.00477 0.01121 14 4XZ -0.01658 0.00919 -0.01093 -0.00300 -0.00075 15 4YZ -0.01363 -0.00370 0.00005 -0.00666 0.00631 16 2 C 1S -0.01050 0.00050 -0.05850 0.02011 -0.03140 17 2S 0.00275 0.00139 0.04816 -0.04252 0.01707 18 2PX 0.26878 -0.05060 -0.08117 0.06322 -0.01494 19 2PY 0.01644 -0.16050 0.19725 0.03084 0.02244 20 2PZ 0.05460 0.14467 0.17857 0.05014 -0.20931 21 3S 0.23644 0.01910 1.09554 -0.22455 0.58032 22 3PX 0.97646 -0.26321 -0.36337 0.14548 -0.35768 23 3PY 0.18891 -0.70164 0.89138 0.26395 0.12643 24 3PZ 0.22321 0.67202 0.69115 -0.02970 -0.79684 25 4XX 0.00364 0.00347 -0.00165 0.01337 -0.01145 26 4YY -0.00301 -0.00060 0.00562 -0.00416 0.00110 27 4ZZ -0.00402 -0.00384 -0.01417 -0.00682 0.00265 28 4XY -0.00831 -0.00067 0.00630 -0.00907 0.00555 29 4XZ 0.00775 -0.00046 -0.00042 0.00952 -0.00581 30 4YZ -0.00180 -0.00453 -0.01438 0.00434 0.00955 31 3 C 1S -0.01061 0.00055 -0.05888 -0.01898 -0.03115 32 2S 0.00292 0.00126 0.04900 0.04152 0.01683 33 2PX 0.26897 -0.05020 -0.08227 -0.06212 -0.01559 34 2PY -0.01629 0.16044 -0.19654 0.03528 -0.02262 35 2PZ 0.05454 0.14474 0.17766 -0.05295 -0.20912 36 3S 0.23798 0.01877 1.09937 0.20388 0.57502 37 3PX 0.97720 -0.26272 -0.36587 -0.13980 -0.35716 38 3PY -0.18785 0.70108 -0.88554 0.28367 -0.12803 39 3PZ 0.22304 0.67210 0.69164 0.01866 -0.79648 40 4XX 0.00363 0.00348 -0.00190 -0.01334 -0.01137 41 4YY -0.00301 -0.00060 0.00570 0.00406 0.00100 42 4ZZ -0.00403 -0.00385 -0.01404 0.00707 0.00269 43 4XY 0.00833 0.00066 -0.00648 -0.00896 -0.00541 44 4XZ 0.00775 -0.00042 -0.00059 -0.00951 -0.00587 45 4YZ 0.00181 0.00453 0.01445 0.00410 -0.00960 46 4 C 1S 0.04346 -0.02437 -0.00068 -0.02052 0.01378 47 2S -0.02253 0.01549 -0.00813 0.00729 -0.03108 48 2PX -0.00509 -0.03835 -0.00328 -0.15538 0.05183 49 2PY -0.08135 0.04237 0.05085 -0.11483 0.00735 50 2PZ -0.08857 0.02977 0.01926 -0.22789 0.00215 51 3S -0.92380 0.52108 0.11169 0.46308 -0.19305 52 3PX 0.26423 -0.41576 0.09740 -0.68424 0.26113 53 3PY -0.28574 0.07464 0.14626 -0.60726 -0.07398 54 3PZ -0.38644 0.08583 -0.09588 -0.86368 0.09640 55 4XX -0.00003 -0.00863 0.00705 0.00654 0.01427 56 4YY 0.00466 -0.00173 -0.00890 -0.00883 -0.00620 57 4ZZ 0.00563 0.00770 -0.00165 0.00065 -0.01139 58 4XY -0.00976 0.00415 0.01754 -0.00505 -0.01120 59 4XZ -0.01658 0.00920 -0.01088 0.00325 -0.00076 60 4YZ 0.01362 0.00374 -0.00018 -0.00666 -0.00636 61 5 H 1S -0.04782 0.02717 0.01629 -0.06354 -0.00049 62 2S 0.37319 0.04529 -0.09461 -1.27245 -0.11193 63 6 H 1S -0.01162 0.01786 0.02321 0.02155 -0.02360 64 2S -0.02592 -0.04116 -0.01646 0.82338 0.10131 65 7 H 1S -0.04782 0.02712 0.01756 0.06334 -0.00086 66 2S 0.37562 0.04235 -0.07069 1.27450 -0.11236 67 8 H 1S -0.01150 0.01800 0.02279 -0.02194 -0.02411 68 2S -0.02501 -0.03700 -0.03121 -0.82297 0.09160 69 9 C 1S 0.00919 0.03680 0.04264 -0.00744 -0.02415 70 2S -0.03431 -0.05598 -0.02827 0.01769 0.01952 71 2PX -0.01940 -0.00123 0.00798 -0.02774 0.05905 72 2PY -0.00235 0.12746 0.03032 0.01142 -0.08144 73 2PZ 0.04252 -0.05722 0.22611 0.02643 -0.04899 74 3S -0.13435 -0.88180 -0.84932 0.10075 0.56912 75 3PX -0.14171 0.04612 -0.04598 -0.14394 0.05953 76 3PY 0.04517 0.50171 0.22719 -0.00233 -0.25451 77 3PZ 0.16047 -0.15038 0.88110 0.10235 -0.13216 78 4XX 0.00430 0.00394 -0.00536 0.00079 0.00088 79 4YY -0.00535 0.00279 -0.00734 -0.00262 -0.00350 80 4ZZ -0.00311 -0.00596 0.02190 0.00237 -0.00078 81 4XY -0.01512 -0.00067 0.00340 -0.00081 0.00845 82 4XZ -0.00513 0.00417 -0.00162 -0.00406 -0.00007 83 4YZ 0.00438 0.00889 0.02407 -0.00184 -0.01483 84 10 H 1S -0.02314 -0.01527 -0.04169 0.01266 0.03324 85 2S -0.09438 0.80599 -0.45507 -0.13130 -0.19408 86 11 C 1S 0.00924 0.03676 0.04280 0.00673 -0.02416 87 2S -0.03445 -0.05587 -0.02866 -0.01720 0.01954 88 2PX -0.01964 -0.00149 0.00844 0.02772 0.05957 89 2PY 0.00232 -0.12745 -0.03009 0.01155 0.08157 90 2PZ 0.04252 -0.05706 0.22546 -0.03075 -0.04959 91 3S -0.13431 -0.88179 -0.85098 -0.08713 0.56817 92 3PX -0.14204 0.04525 -0.04348 0.14495 0.06109 93 3PY -0.04570 -0.50117 -0.22764 0.00055 0.25502 94 3PZ 0.16011 -0.14936 0.87825 -0.11946 -0.13490 95 4XX 0.00429 0.00396 -0.00538 -0.00068 0.00086 96 4YY -0.00534 0.00277 -0.00728 0.00279 -0.00347 97 4ZZ -0.00311 -0.00595 0.02186 -0.00280 -0.00080 98 4XY 0.01511 0.00067 -0.00341 -0.00077 -0.00843 99 4XZ -0.00514 0.00414 -0.00156 0.00410 0.00001 100 4YZ -0.00438 -0.00888 -0.02410 -0.00143 0.01480 101 12 H 1S -0.02310 -0.01527 -0.04191 -0.01191 0.03315 102 2S -0.09366 0.80473 -0.45160 0.14204 -0.19182 103 13 H 1S -0.01199 -0.02028 0.04346 -0.00005 -0.00279 104 2S 0.06861 -0.80267 0.57277 -0.34851 -0.02599 105 14 H 1S -0.01192 -0.02037 0.04350 -0.00081 -0.00227 106 2S 0.07049 -0.80365 0.57974 0.33439 -0.02803 107 15 C 1S -0.05723 0.00390 0.02566 0.05804 0.05640 108 2S 0.07664 -0.01335 -0.04003 -0.10422 -0.07635 109 2PX -0.01850 0.08839 0.02073 -0.05915 -0.03110 110 2PY 0.07490 -0.01793 0.00952 -0.01777 -0.13874 111 2PZ 0.08125 0.02534 -0.08901 0.00292 -0.09133 112 3S 0.99944 0.05991 -0.33846 -0.66937 -0.98187 113 3PX -0.01332 0.41373 -0.12349 -0.17446 -0.29944 114 3PY 0.42575 -0.06133 -0.00767 -0.00898 -0.30149 115 3PZ 0.34306 0.02245 -0.42585 0.16847 -0.31412 116 4XX -0.01098 -0.00528 0.00399 0.01471 0.00989 117 4YY 0.00987 0.00326 -0.00952 0.00567 0.00625 118 4ZZ -0.00106 0.00447 0.00824 -0.00360 -0.00603 119 4XY -0.00758 -0.01091 -0.01798 -0.00174 0.00017 120 4XZ 0.00162 -0.00573 0.01065 -0.00141 0.00275 121 4YZ -0.02194 0.00510 0.01142 0.00234 0.01797 122 16 H 1S 0.03971 -0.01384 0.00471 0.01463 -0.07157 123 2S -0.17459 0.07341 -0.19375 0.47970 0.11626 124 17 C 1S -0.05720 0.00407 0.02451 -0.05846 0.05645 125 2S 0.07665 -0.01363 -0.03802 0.10488 -0.07634 126 2PX -0.01845 0.08816 0.02192 0.05903 -0.03102 127 2PY -0.07496 0.01813 -0.00954 -0.01752 0.13883 128 2PZ 0.08122 0.02571 -0.08904 -0.00105 -0.09228 129 3S 0.99850 0.05776 -0.32525 0.67504 -0.98237 130 3PX -0.01340 0.41287 -0.12017 0.17799 -0.29824 131 3PY -0.42660 0.06185 0.00847 -0.00857 0.30205 132 3PZ 0.34267 0.02415 -0.42909 -0.16002 -0.31782 133 4XX -0.01099 -0.00525 0.00371 -0.01479 0.00992 134 4YY 0.00987 0.00327 -0.00965 -0.00548 0.00625 135 4ZZ -0.00106 0.00448 0.00831 0.00347 -0.00608 136 4XY 0.00757 0.01092 0.01795 -0.00204 -0.00015 137 4XZ 0.00161 -0.00572 0.01067 0.00118 0.00274 138 4YZ 0.02194 -0.00511 -0.01137 0.00253 -0.01795 139 18 H 1S 0.03971 -0.01371 0.00447 -0.01468 -0.07182 140 2S -0.17477 0.07633 -0.20253 -0.47486 0.11279 141 19 C 1S -0.05238 -0.08881 -0.02353 0.00016 -0.08314 142 2S 0.10670 0.14937 0.05073 -0.00038 0.11050 143 2PX 0.05205 0.13846 0.10101 -0.00084 0.04777 144 2PY 0.00007 -0.00005 0.00069 0.07138 -0.00012 145 2PZ -0.20819 -0.03680 -0.03591 0.00040 -0.21990 146 3S 0.54052 1.14904 0.22718 -0.00124 1.14125 147 3PX 0.18179 0.52823 0.24886 -0.00193 0.28438 148 3PY 0.00046 -0.00008 0.00154 0.17288 -0.00037 149 3PZ -0.50671 -0.22258 -0.16241 0.00154 -0.83242 150 4XX 0.00419 0.00818 -0.00220 0.00003 0.00812 151 4YY -0.00422 -0.01750 -0.00298 0.00001 -0.02044 152 4ZZ -0.00082 0.00347 0.00657 -0.00006 0.00825 153 4XY -0.00001 -0.00001 0.00000 0.00031 0.00000 154 4XZ 0.01902 0.01529 0.00281 -0.00002 0.01914 155 4YZ 0.00001 -0.00001 0.00004 0.00503 -0.00003 156 20 H 1S 0.01438 0.00522 0.02290 -0.00021 0.04875 157 2S 0.26473 -0.48657 -0.01677 -0.00040 0.31238 158 21 H 1S 0.00492 0.03843 0.01456 -0.00010 0.04943 159 2S -0.33630 -0.04196 0.15520 -0.00141 -0.52165 160 22 O 1S 0.04961 0.02181 0.00510 -0.00521 0.02931 161 2S -0.04730 -0.02792 -0.00001 -0.00495 -0.03147 162 2PX -0.04632 0.06610 0.07871 -0.06923 0.16723 163 2PY -0.13959 -0.12831 -0.02327 -0.00277 -0.18528 164 2PZ 0.00809 -0.11526 0.00122 0.02394 -0.01389 165 3S -0.72518 -0.26846 -0.08584 0.11650 -0.45974 166 3PX -0.14429 0.16856 0.13133 -0.06394 0.30924 167 3PY -0.25491 -0.26229 -0.09768 0.02859 -0.41816 168 3PZ 0.02060 -0.21865 -0.00791 0.05072 -0.05045 169 4XX 0.02411 0.01216 0.00051 0.00210 0.00535 170 4YY 0.02077 0.00632 0.00207 -0.00586 0.00919 171 4ZZ 0.02233 0.00751 0.00663 -0.00872 0.01759 172 4XY -0.00609 -0.00507 -0.00662 0.00179 -0.00610 173 4XZ 0.00045 0.00553 0.00414 -0.00093 0.01117 174 4YZ 0.00727 0.00457 -0.00073 -0.00064 -0.00466 175 23 O 1S 0.04964 0.02179 0.00519 0.00512 0.02937 176 2S -0.04731 -0.02793 0.00010 0.00493 -0.03149 177 2PX -0.04627 0.06600 0.07998 0.06785 0.16674 178 2PY 0.13971 0.12833 0.02317 -0.00309 0.18519 179 2PZ 0.00810 -0.11519 0.00080 -0.02425 -0.01362 180 3S -0.72570 -0.26796 -0.08797 -0.11476 -0.46097 181 3PX -0.14420 0.16864 0.13245 0.06186 0.30796 182 3PY 0.25513 0.26226 0.09808 0.02704 0.41814 183 3PZ 0.02061 -0.21843 -0.00881 -0.05109 -0.05005 184 4XX 0.02413 0.01216 0.00048 -0.00210 0.00537 185 4YY 0.02078 0.00630 0.00219 0.00582 0.00923 186 4ZZ 0.02235 0.00747 0.00679 0.00858 0.01761 187 4XY 0.00608 0.00507 0.00666 0.00167 0.00611 188 4XZ 0.00045 0.00552 0.00415 0.00088 0.01120 189 4YZ -0.00726 -0.00456 0.00071 -0.00067 0.00464 61 62 63 64 65 V V V V V Eigenvalues -- 0.23915 0.25362 0.28705 0.30579 0.34318 1 1 C 1S -0.02298 0.00364 -0.04913 -0.02106 0.01563 2 2S 0.01052 -0.00597 0.04567 -0.03278 0.00418 3 2PX -0.00794 0.06512 -0.22549 0.11429 0.10407 4 2PY 0.32520 -0.01485 -0.02086 -0.02549 0.13626 5 2PZ 0.14078 -0.03869 0.07754 0.01472 -0.13792 6 3S 0.53458 -0.06254 0.88558 0.76391 -0.49616 7 3PX -0.01728 0.23206 -1.03786 -0.12817 0.61957 8 3PY 1.35467 -0.04005 0.12150 0.09400 0.53480 9 3PZ 0.57251 -0.16591 0.39041 0.21847 -0.78953 10 4XX 0.01462 0.00003 -0.01516 0.00175 -0.00324 11 4YY -0.02367 0.00123 -0.00157 0.00000 -0.00719 12 4ZZ 0.00874 -0.00304 0.01049 -0.00695 0.01034 13 4XY 0.00126 -0.00351 0.00527 -0.00037 -0.00109 14 4XZ 0.00021 -0.00115 0.00570 0.01337 -0.01705 15 4YZ -0.00437 -0.00052 -0.00540 -0.00227 -0.00325 16 2 C 1S -0.02746 -0.02868 0.06555 0.05116 -0.01175 17 2S 0.02462 0.02096 -0.07756 -0.02546 -0.00506 18 2PX 0.04807 -0.01269 -0.07856 0.03444 0.29659 19 2PY -0.01688 -0.00529 -0.09169 -0.07111 0.01109 20 2PZ -0.02329 -0.00200 0.11140 -0.01604 0.08388 21 3S 0.60631 0.78101 -1.22805 -1.43071 0.47884 22 3PX -0.14595 0.15093 -0.31276 0.16476 1.42984 23 3PY -0.16478 -0.00066 -0.31381 -0.53959 0.32726 24 3PZ 0.00087 0.19318 0.80715 -0.03702 0.52253 25 4XX -0.01088 -0.00231 0.02489 -0.01184 0.00472 26 4YY 0.01259 0.01345 -0.01340 -0.00861 -0.00025 27 4ZZ -0.00527 -0.01363 -0.00439 0.02419 -0.00329 28 4XY 0.01698 -0.01868 0.00440 -0.00890 -0.01134 29 4XZ 0.00542 -0.00206 -0.00077 0.00567 0.01737 30 4YZ -0.00726 -0.01199 -0.01952 -0.00965 -0.00780 31 3 C 1S 0.02769 0.02869 -0.06554 -0.05116 0.01176 32 2S -0.02476 -0.02096 0.07755 0.02544 0.00509 33 2PX -0.04785 0.01287 0.07848 -0.03451 -0.29656 34 2PY -0.01634 -0.00527 -0.09167 -0.07105 0.01108 35 2PZ 0.02569 0.00166 -0.11145 0.01601 -0.08355 36 3S -0.61031 -0.78127 1.22782 1.43074 -0.47911 37 3PX 0.14922 -0.15040 0.31247 -0.16515 -1.42928 38 3PY -0.16244 -0.00053 -0.31382 -0.53932 0.32724 39 3PZ 0.00820 -0.19463 -0.80730 0.03708 -0.52121 40 4XX 0.01097 0.00231 -0.02489 0.01183 -0.00473 41 4YY -0.01259 -0.01345 0.01340 0.00861 0.00024 42 4ZZ 0.00525 0.01363 0.00439 -0.02419 0.00331 43 4XY 0.01703 -0.01869 0.00440 -0.00890 -0.01134 44 4XZ -0.00538 0.00205 0.00077 -0.00568 -0.01738 45 4YZ -0.00716 -0.01201 -0.01953 -0.00965 -0.00779 46 4 C 1S 0.02283 -0.00360 0.04914 0.02104 -0.01562 47 2S -0.01024 0.00593 -0.04569 0.03273 -0.00414 48 2PX 0.00729 -0.06509 0.22543 -0.11418 -0.10413 49 2PY 0.32510 -0.01491 -0.02097 -0.02541 0.13624 50 2PZ -0.14108 0.03871 -0.07756 -0.01446 0.13789 51 3S -0.53223 0.06151 -0.88570 -0.76355 0.49568 52 3PX 0.01380 -0.23151 1.03761 0.12799 -0.61933 53 3PY 1.35496 -0.04035 0.12136 0.09389 0.53519 54 3PZ -0.57460 0.16600 -0.39083 -0.21839 0.78931 55 4XX -0.01476 -0.00002 0.01514 -0.00176 0.00325 56 4YY 0.02371 -0.00122 0.00158 -0.00002 0.00721 57 4ZZ -0.00862 0.00303 -0.01048 0.00696 -0.01037 58 4XY 0.00138 -0.00354 0.00528 -0.00036 -0.00110 59 4XZ -0.00019 0.00115 -0.00573 -0.01335 0.01703 60 4YZ -0.00432 -0.00052 -0.00538 -0.00225 -0.00329 61 5 H 1S 0.04583 -0.00936 -0.01301 0.02695 -0.04585 62 2S 0.09499 -0.13171 0.29005 -0.36895 0.21970 63 6 H 1S 0.05614 -0.00510 0.04518 -0.03237 0.03021 64 2S 1.04780 -0.16726 0.24260 -0.08687 -0.37660 65 7 H 1S -0.04576 0.00927 0.01312 -0.02686 0.04572 66 2S -0.09400 0.13197 -0.29033 0.36854 -0.21922 67 8 H 1S -0.05595 0.00506 -0.04533 0.03228 -0.03015 68 2S -1.04876 0.16741 -0.24205 0.08716 0.37666 69 9 C 1S 0.00116 0.00649 0.04485 0.01439 0.02084 70 2S -0.00094 0.00656 -0.05979 -0.01116 -0.00317 71 2PX -0.04366 0.02702 -0.02261 -0.00249 -0.16775 72 2PY 0.01812 0.02935 -0.06318 -0.11361 0.00389 73 2PZ 0.08162 0.14705 0.12214 -0.10224 0.07093 74 3S 0.07467 -0.10773 -1.26351 -0.62150 -0.65285 75 3PX -0.14376 0.00206 0.03738 -0.03248 -0.44468 76 3PY 0.03158 -0.01041 -0.97848 -0.92567 -0.14315 77 3PZ 0.37753 0.74505 0.47265 -0.62432 0.55211 78 4XX 0.00257 0.00206 0.00854 0.00397 0.00184 79 4YY -0.00324 -0.00466 0.00844 0.01448 0.00246 80 4ZZ 0.00167 0.00575 -0.01745 -0.01439 -0.00141 81 4XY 0.00194 -0.00198 0.00220 -0.00197 0.00174 82 4XZ -0.00801 0.00563 0.00504 -0.00153 -0.01293 83 4YZ -0.00447 -0.00766 -0.00296 0.00591 -0.00316 84 10 H 1S 0.00863 0.01784 -0.03399 -0.05259 0.02256 85 2S -0.31888 -0.54886 -0.56343 0.09481 -0.29648 86 11 C 1S -0.00084 -0.00656 -0.04485 -0.01439 -0.02082 87 2S 0.00063 -0.00650 0.05975 0.01126 0.00313 88 2PX 0.04314 -0.02695 0.02258 0.00256 0.16772 89 2PY 0.01720 0.02945 -0.06316 -0.11364 0.00383 90 2PZ -0.08115 -0.14718 -0.12215 0.10226 -0.07090 91 3S -0.08197 0.10924 1.26367 0.62138 0.65201 92 3PX 0.14313 -0.00204 -0.03765 0.03228 0.44462 93 3PY 0.02809 -0.00988 -0.97847 -0.92558 -0.14372 94 3PZ -0.37586 -0.74576 -0.47256 0.62437 -0.55167 95 4XX -0.00256 -0.00206 -0.00853 -0.00397 -0.00185 96 4YY 0.00326 0.00466 -0.00845 -0.01446 -0.00247 97 4ZZ -0.00166 -0.00577 0.01744 0.01439 0.00141 98 4XY 0.00202 -0.00198 0.00220 -0.00199 0.00175 99 4XZ 0.00801 -0.00564 -0.00505 0.00153 0.01293 100 4YZ -0.00465 -0.00763 -0.00295 0.00592 -0.00320 101 12 H 1S -0.00905 -0.01776 0.03399 0.05262 -0.02271 102 2S 0.32164 0.54864 0.56339 -0.09476 0.29666 103 13 H 1S -0.06724 -0.06817 0.04664 0.04727 -0.00510 104 2S 0.19881 0.11017 0.03154 0.12819 -0.10749 105 14 H 1S 0.06728 0.06813 -0.04664 -0.04726 0.00506 106 2S -0.20037 -0.11015 -0.03158 -0.12840 0.10781 107 15 C 1S -0.00714 0.06371 0.05814 -0.02128 0.02828 108 2S 0.00019 -0.07759 -0.06280 0.05069 -0.04862 109 2PX 0.00602 0.02523 0.00831 -0.29788 -0.12075 110 2PY 0.03584 0.34917 -0.04453 0.05315 -0.19403 111 2PZ 0.10771 -0.12656 -0.13011 -0.02104 -0.22446 112 3S 0.09214 -1.05846 -1.03181 0.08147 -0.41497 113 3PX -0.10371 0.18335 -0.18946 -1.13593 -0.29567 114 3PY 0.12773 1.39038 0.07661 0.22436 -0.73520 115 3PZ 0.40864 -0.48045 -0.40622 -0.27192 -0.82086 116 4XX -0.00522 -0.00763 0.01461 -0.01698 0.00271 117 4YY 0.00213 0.02778 0.00019 0.00161 -0.00992 118 4ZZ 0.00464 -0.01373 -0.00637 0.01399 0.00773 119 4XY 0.00178 0.00227 -0.00249 -0.00530 0.00173 120 4XZ 0.00201 -0.00642 -0.00054 0.01480 0.00547 121 4YZ 0.00122 -0.00372 -0.00516 -0.00203 0.00220 122 16 H 1S 0.02701 -0.04499 -0.01024 0.03865 -0.00304 123 2S 0.33132 -0.76115 -0.04859 -0.38448 -0.32113 124 17 C 1S 0.00667 -0.06372 -0.05813 0.02128 -0.02833 125 2S 0.00041 0.07761 0.06278 -0.05069 0.04869 126 2PX -0.00534 -0.02547 -0.00822 0.29780 0.12064 127 2PY 0.03481 0.34920 -0.04450 0.05318 -0.19412 128 2PZ -0.10681 0.12659 0.13002 0.02111 0.22451 129 3S -0.08362 1.05845 1.03171 -0.08148 0.41607 130 3PX 0.10764 -0.18402 0.18970 1.13589 0.29594 131 3PY 0.12529 1.39027 0.07661 0.22447 -0.73573 132 3PZ -0.40534 0.48071 0.40613 0.27203 0.82110 133 4XX 0.00512 0.00763 -0.01461 0.01699 -0.00272 134 4YY -0.00218 -0.02776 -0.00019 -0.00161 0.00992 135 4ZZ -0.00457 0.01372 0.00638 -0.01401 -0.00773 136 4XY 0.00184 0.00225 -0.00250 -0.00531 0.00172 137 4XZ -0.00205 0.00641 0.00052 -0.01478 -0.00547 138 4YZ 0.00139 -0.00372 -0.00517 -0.00203 0.00223 139 18 H 1S -0.02629 0.04495 0.01024 -0.03868 0.00308 140 2S -0.33140 0.76106 0.04852 0.38437 0.32087 141 19 C 1S 0.00027 0.00001 -0.00002 0.00000 0.00000 142 2S -0.00029 -0.00002 0.00001 0.00000 0.00002 143 2PX -0.00014 -0.00004 -0.00004 0.00002 0.00002 144 2PY -0.05791 -0.00553 0.10855 -0.14492 -0.01792 145 2PZ 0.00080 -0.00011 0.00004 -0.00003 0.00001 146 3S -0.00376 -0.00023 0.00042 -0.00008 0.00002 147 3PX -0.00087 -0.00018 0.00011 -0.00003 0.00003 148 3PY -0.24073 -0.52096 0.27001 -0.65143 0.26083 149 3PZ 0.00313 -0.00029 0.00000 -0.00014 0.00008 150 4XX -0.00002 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00007 0.00000 -0.00001 0.00000 0.00000 152 4ZZ -0.00003 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00245 0.00491 0.00094 0.00373 0.00281 154 4XZ -0.00007 0.00000 0.00000 0.00000 0.00000 155 4YZ -0.00595 -0.00819 0.01574 -0.01018 0.00332 156 20 H 1S -0.00019 0.00000 -0.00001 0.00000 0.00001 157 2S -0.00154 0.00039 -0.00015 0.00002 -0.00009 158 21 H 1S -0.00016 0.00000 0.00003 -0.00001 0.00000 159 2S 0.00189 -0.00017 -0.00013 0.00004 0.00003 160 22 O 1S -0.00257 0.02158 0.01011 -0.01904 0.00502 161 2S -0.00269 -0.01212 -0.03677 0.02748 0.00953 162 2PX 0.06642 0.02177 -0.15815 0.20638 -0.05416 163 2PY -0.01802 -0.10254 0.02737 -0.01207 0.00982 164 2PZ -0.03556 -0.01918 0.02968 -0.17200 0.01956 165 3S 0.07381 -0.42329 -0.05661 0.28538 -0.11105 166 3PX 0.16905 0.01610 -0.24992 0.43600 -0.20529 167 3PY -0.03265 -0.25979 0.02078 -0.04888 0.07622 168 3PZ -0.05473 -0.10059 0.05085 -0.34957 0.01082 169 4XX -0.00044 0.01325 0.00374 -0.00647 0.01087 170 4YY -0.00408 0.00013 -0.00533 -0.00645 0.00931 171 4ZZ -0.00071 0.01642 -0.00893 -0.00604 0.00015 172 4XY 0.00278 0.01591 -0.00429 0.00408 -0.00671 173 4XZ -0.00314 0.00344 0.00496 0.00090 -0.00211 174 4YZ -0.00282 -0.00993 -0.00367 -0.00458 0.01079 175 23 O 1S 0.00234 -0.02156 -0.01012 0.01905 -0.00501 176 2S 0.00299 0.01207 0.03680 -0.02753 -0.00955 177 2PX -0.06757 -0.02180 0.15824 -0.20636 0.05408 178 2PY -0.01939 -0.10248 0.02742 -0.01208 0.00987 179 2PZ 0.03540 0.01923 -0.02978 0.17206 -0.01954 180 3S -0.07023 0.42311 0.05661 -0.28522 0.11096 181 3PX -0.17120 -0.01619 0.25012 -0.43594 0.20519 182 3PY -0.03580 -0.25975 0.02090 -0.04899 0.07621 183 3PZ 0.05466 0.10068 -0.05102 0.34965 -0.01085 184 4XX 0.00042 -0.01325 -0.00373 0.00645 -0.01087 185 4YY 0.00403 -0.00013 0.00533 0.00645 -0.00931 186 4ZZ 0.00058 -0.01643 0.00894 0.00603 -0.00015 187 4XY 0.00274 0.01590 -0.00429 0.00408 -0.00672 188 4XZ 0.00306 -0.00344 -0.00496 -0.00090 0.00209 189 4YZ -0.00288 -0.00992 -0.00367 -0.00457 0.01079 66 67 68 69 70 V V V V V Eigenvalues -- 0.40799 0.41238 0.48275 0.50692 0.52659 1 1 C 1S -0.00310 0.03597 -0.00117 -0.00022 -0.00348 2 2S -0.00485 0.00498 -0.01927 -0.07038 -0.00600 3 2PX 0.09412 -0.00645 0.05574 0.02803 -0.09841 4 2PY 0.11580 -0.04915 0.11668 -0.14651 -0.13413 5 2PZ -0.01522 0.04447 -0.16904 -0.00827 -0.16036 6 3S 0.10850 -1.20293 0.05981 0.19209 0.01835 7 3PX 0.36272 0.90361 -0.07326 -0.05332 0.08542 8 3PY 0.65577 -0.49620 -0.14671 0.17215 0.18002 9 3PZ 0.13520 -0.21795 0.25873 0.05159 0.20481 10 4XX 0.01132 0.01550 -0.02825 0.02240 -0.02933 11 4YY -0.00465 0.00284 0.01762 -0.03581 -0.02393 12 4ZZ -0.00643 -0.02059 0.00815 0.00233 0.04897 13 4XY 0.00696 -0.00198 0.00018 0.00805 0.03108 14 4XZ 0.00572 -0.01142 0.00061 -0.00103 -0.04849 15 4YZ 0.00110 -0.00028 0.02798 -0.00883 0.03872 16 2 C 1S 0.03227 -0.08146 0.00503 0.00882 0.00170 17 2S -0.02094 0.04168 0.01402 -0.05244 -0.02059 18 2PX 0.11164 -0.00906 -0.07540 0.14313 0.05038 19 2PY -0.07223 0.10638 -0.00654 0.03112 -0.02511 20 2PZ -0.25526 -0.13273 0.16670 -0.11012 -0.20032 21 3S -0.94498 2.16684 -0.14222 0.01124 -0.02336 22 3PX 0.41989 -0.16252 0.07794 -0.25743 -0.17774 23 3PY -0.44832 1.58893 -0.15386 -0.18439 -0.00929 24 3PZ -1.39209 -0.16834 -0.32785 0.23103 -0.00411 25 4XX -0.00564 -0.00011 -0.03499 -0.00069 0.02410 26 4YY -0.00626 -0.00559 0.01839 0.00033 0.00024 27 4ZZ 0.01384 0.00930 0.01706 -0.00238 -0.02493 28 4XY -0.00493 0.01094 -0.00741 0.00658 -0.00105 29 4XZ -0.00141 -0.00628 -0.00906 -0.00084 0.01213 30 4YZ 0.01026 -0.01983 0.04049 -0.00061 -0.02765 31 3 C 1S -0.03228 0.08146 0.00500 0.00885 0.00166 32 2S 0.02098 -0.04173 0.01402 -0.05242 -0.02042 33 2PX -0.11155 0.00906 -0.07534 0.14291 0.04961 34 2PY -0.07226 0.10648 0.00659 -0.03111 0.02506 35 2PZ 0.25549 0.13266 0.16669 -0.11014 -0.20041 36 3S 0.94519 -2.16659 -0.14173 0.01053 -0.02398 37 3PX -0.41969 0.16274 0.07809 -0.25684 -0.17679 38 3PY -0.44822 1.58893 0.15346 0.18479 0.00913 39 3PZ 1.39262 0.16798 -0.32780 0.23101 -0.00448 40 4XX 0.00563 0.00013 -0.03500 -0.00070 0.02407 41 4YY 0.00627 0.00558 0.01838 0.00034 0.00026 42 4ZZ -0.01382 -0.00932 0.01705 -0.00237 -0.02494 43 4XY -0.00493 0.01095 0.00737 -0.00658 0.00107 44 4XZ 0.00141 0.00629 -0.00906 -0.00085 0.01205 45 4YZ 0.01025 -0.01983 -0.04049 0.00062 0.02763 46 4 C 1S 0.00309 -0.03597 -0.00116 -0.00023 -0.00349 47 2S 0.00485 -0.00500 -0.01917 -0.07029 -0.00594 48 2PX -0.09408 0.00633 0.05550 0.02791 -0.09844 49 2PY 0.11581 -0.04928 -0.11720 0.14651 0.13365 50 2PZ 0.01510 -0.04459 -0.16907 -0.00844 -0.16042 51 3S -0.10816 1.20306 0.05912 0.19204 0.01743 52 3PX -0.36292 -0.90342 -0.07241 -0.05342 0.08599 53 3PY 0.65577 -0.49602 0.14702 -0.17231 -0.17915 54 3PZ -0.13548 0.21889 0.25850 0.05170 0.20465 55 4XX -0.01132 -0.01551 -0.02822 0.02240 -0.02936 56 4YY 0.00464 -0.00283 0.01755 -0.03580 -0.02404 57 4ZZ 0.00644 0.02057 0.00819 0.00233 0.04909 58 4XY 0.00695 -0.00198 -0.00020 -0.00803 -0.03111 59 4XZ -0.00571 0.01144 0.00065 -0.00101 -0.04835 60 4YZ 0.00106 -0.00031 -0.02799 0.00887 -0.03867 61 5 H 1S 0.02543 -0.02487 -0.06730 0.02960 -0.24462 62 2S -0.12713 -0.23226 0.01671 -0.05435 0.13874 63 6 H 1S -0.02739 -0.03927 0.08135 -0.01353 0.25511 64 2S 0.18079 0.09213 -0.01895 0.02028 -0.11228 65 7 H 1S -0.02542 0.02459 -0.06722 0.02969 -0.24454 66 2S 0.12702 0.23259 0.01675 -0.05425 0.13853 67 8 H 1S 0.02749 0.03953 0.08135 -0.01355 0.25508 68 2S -0.18105 -0.09249 -0.01891 0.02018 -0.11237 69 9 C 1S -0.01968 0.09340 -0.00606 -0.00755 -0.00199 70 2S 0.03050 -0.00299 -0.22267 -0.22439 -0.23987 71 2PX 0.00955 0.03857 -0.08851 0.17879 -0.24872 72 2PY -0.14185 -0.17941 -0.36564 -0.09502 0.10371 73 2PZ -0.20732 0.10108 -0.19287 -0.01152 0.10581 74 3S -0.02408 -3.90216 0.16295 0.13500 0.44567 75 3PX 0.06107 -0.06703 0.07362 -0.11438 0.22802 76 3PY -1.30965 -2.74273 0.58267 0.18345 -0.26540 77 3PZ -1.41378 1.23410 0.20684 0.03618 -0.14986 78 4XX 0.00928 -0.00483 0.01237 0.01984 0.01619 79 4YY 0.00753 0.02027 -0.06536 -0.03742 -0.01864 80 4ZZ -0.01816 -0.01024 0.02388 -0.03389 -0.05341 81 4XY -0.00159 0.00060 -0.00808 0.01039 -0.01346 82 4XZ 0.00061 0.00291 0.00461 0.00069 0.00078 83 4YZ 0.00326 -0.00871 0.01177 -0.00195 -0.00813 84 10 H 1S -0.06714 0.05954 -0.08479 -0.09901 -0.05660 85 2S 0.29846 -1.07099 0.07273 0.02206 -0.06769 86 11 C 1S 0.01970 -0.09341 -0.00605 -0.00757 -0.00195 87 2S -0.03049 0.00298 -0.22275 -0.22435 -0.23985 88 2PX -0.00957 -0.03854 -0.08855 0.17867 -0.24970 89 2PY -0.14179 -0.17948 0.36562 0.09498 -0.10344 90 2PZ 0.20733 -0.10103 -0.19285 -0.01156 0.10574 91 3S 0.02345 3.90247 0.16283 0.13571 0.44461 92 3PX -0.06142 0.06652 0.07363 -0.11442 0.22925 93 3PY -1.30984 -2.74267 -0.58256 -0.18378 0.26626 94 3PZ 1.41425 -1.23396 0.20702 0.03584 -0.15029 95 4XX -0.00929 0.00483 0.01236 0.01984 0.01615 96 4YY -0.00753 -0.02027 -0.06537 -0.03741 -0.01860 97 4ZZ 0.01818 0.01022 0.02387 -0.03389 -0.05338 98 4XY -0.00160 0.00059 0.00806 -0.01041 0.01340 99 4XZ -0.00062 -0.00291 0.00459 0.00070 0.00082 100 4YZ 0.00324 -0.00869 -0.01176 0.00195 0.00813 101 12 H 1S 0.06710 -0.05950 -0.08477 -0.09904 -0.05639 102 2S -0.29839 1.07093 0.07261 0.02223 -0.06770 103 13 H 1S 0.03805 0.05973 0.05572 0.03910 -0.00007 104 2S 0.11217 -0.45794 -0.10368 -0.07205 -0.03333 105 14 H 1S -0.03805 -0.05975 0.05571 0.03908 -0.00011 106 2S -0.11213 0.45778 -0.10376 -0.07198 -0.03339 107 15 C 1S 0.05327 -0.04765 0.00594 0.01147 0.01257 108 2S -0.11264 0.06551 -0.05892 -0.01226 -0.06396 109 2PX 0.27556 0.00618 0.00985 -0.08958 0.35550 110 2PY 0.07336 -0.02452 -0.16136 0.10415 -0.04805 111 2PZ -0.10944 0.09743 -0.19235 0.02545 -0.06646 112 3S -0.69254 1.21741 0.14223 -0.05864 -0.03003 113 3PX 0.60327 0.81997 -0.01495 0.27192 -0.43574 114 3PY 0.44724 -0.29899 0.18658 -0.05378 -0.03788 115 3PZ -0.45628 0.56907 0.34596 -0.26701 0.04835 116 4XX -0.00421 -0.00965 -0.00277 0.01030 0.01426 117 4YY 0.00381 -0.00103 0.01450 -0.02951 -0.01046 118 4ZZ 0.00222 0.01121 -0.00663 0.02953 0.01250 119 4XY -0.00797 0.00375 -0.00753 0.01104 -0.02848 120 4XZ -0.00377 -0.00806 -0.01089 -0.01320 0.00738 121 4YZ 0.00266 -0.00248 -0.01819 -0.01428 0.00649 122 16 H 1S 0.04242 -0.01325 0.05686 0.02335 0.06960 123 2S -0.18207 0.11382 0.06065 -0.21527 0.04876 124 17 C 1S -0.05327 0.04767 0.00593 0.01149 0.01263 125 2S 0.11267 -0.06550 -0.05890 -0.01213 -0.06388 126 2PX -0.27558 -0.00603 0.01023 -0.08968 0.35634 127 2PY 0.07340 -0.02454 0.16157 -0.10416 0.04788 128 2PZ 0.10940 -0.09735 -0.19233 0.02544 -0.06630 129 3S 0.69262 -1.21792 0.14249 -0.05961 -0.03177 130 3PX -0.60327 -0.82021 -0.01581 0.27212 -0.43627 131 3PY 0.44704 -0.29877 -0.18649 0.05365 0.03722 132 3PZ 0.45641 -0.56934 0.34617 -0.26753 0.04761 133 4XX 0.00420 0.00965 -0.00272 0.01031 0.01429 134 4YY -0.00379 0.00103 0.01449 -0.02951 -0.01044 135 4ZZ -0.00222 -0.01120 -0.00662 0.02954 0.01253 136 4XY -0.00797 0.00376 0.00754 -0.01104 0.02844 137 4XZ 0.00376 0.00807 -0.01090 -0.01321 0.00729 138 4YZ 0.00266 -0.00249 0.01819 0.01427 -0.00646 139 18 H 1S -0.04242 0.01324 0.05687 0.02334 0.06975 140 2S 0.18222 -0.11363 0.06081 -0.21547 0.04847 141 19 C 1S 0.00000 0.00000 0.00263 0.01004 0.00858 142 2S 0.00004 0.00001 0.06166 -0.38308 -0.04286 143 2PX 0.00002 0.00003 -0.08152 -0.57033 -0.05396 144 2PY 0.23139 -0.11336 -0.00024 0.00000 0.00136 145 2PZ 0.00003 -0.00004 -0.04787 0.46502 0.02024 146 3S -0.00007 0.00002 -0.12645 0.99010 0.05486 147 3PX -0.00005 0.00001 0.09348 1.27750 -0.04706 148 3PY -0.00680 0.18530 0.00022 -0.00010 -0.00219 149 3PZ 0.00006 0.00005 0.32726 -0.80556 0.06852 150 4XX 0.00001 -0.00001 0.02860 -0.00394 0.01050 151 4YY -0.00001 0.00000 -0.00417 0.04668 -0.00329 152 4ZZ 0.00000 0.00000 -0.01672 -0.01737 0.00546 153 4XY -0.00472 -0.00157 0.00001 0.00000 -0.00009 154 4XZ 0.00000 0.00000 -0.00400 0.02451 -0.02246 155 4YZ 0.01059 -0.00629 -0.00001 0.00001 0.00007 156 20 H 1S -0.00001 -0.00001 -0.08414 0.06078 -0.05403 157 2S -0.00002 0.00003 -0.16922 -0.15589 0.01209 158 21 H 1S 0.00002 -0.00002 0.07287 0.15999 0.00664 159 2S -0.00002 0.00003 0.04138 0.19598 -0.06670 160 22 O 1S 0.02513 -0.00238 -0.00750 0.00220 -0.00474 161 2S -0.03582 0.01105 0.09135 0.11120 0.07634 162 2PX -0.15476 0.06232 0.03667 -0.09828 0.08748 163 2PY -0.00981 0.01356 0.00565 0.16047 0.08473 164 2PZ 0.10371 0.02602 -0.03059 0.00823 -0.02676 165 3S -0.44176 -0.02616 -0.11563 -0.55342 -0.24712 166 3PX -0.29499 0.02113 -0.10129 0.04607 -0.04443 167 3PY -0.09195 0.02430 0.07436 -0.29752 -0.06902 168 3PZ 0.12234 0.12050 -0.04691 -0.04372 0.02344 169 4XX 0.01428 -0.01255 0.00274 0.06237 -0.01432 170 4YY -0.00239 0.00572 0.03671 -0.05002 0.01584 171 4ZZ 0.00756 0.00673 0.02215 0.05432 0.02883 172 4XY 0.01935 -0.01131 0.00085 0.02716 -0.01382 173 4XZ -0.00173 -0.00149 -0.00556 0.02262 0.02965 174 4YZ -0.01321 0.00817 0.00984 -0.02807 -0.00053 175 23 O 1S -0.02513 0.00239 -0.00751 0.00220 -0.00472 176 2S 0.03584 -0.01107 0.09129 0.11122 0.07616 177 2PX 0.15475 -0.06230 0.03652 -0.09829 0.08754 178 2PY -0.00977 0.01356 -0.00567 -0.16046 -0.08390 179 2PZ -0.10375 -0.02605 -0.03055 0.00815 -0.02673 180 3S 0.44182 0.02606 -0.11532 -0.55351 -0.24561 181 3PX 0.29496 -0.02115 -0.10111 0.04590 -0.04504 182 3PY -0.09196 0.02440 -0.07441 0.29753 0.06872 183 3PZ -0.12244 -0.12047 -0.04701 -0.04352 0.02388 184 4XX -0.01427 0.01255 0.00274 0.06235 -0.01429 185 4YY 0.00242 -0.00573 0.03667 -0.05004 0.01587 186 4ZZ -0.00757 -0.00672 0.02212 0.05434 0.02880 187 4XY 0.01935 -0.01130 -0.00089 -0.02715 0.01395 188 4XZ 0.00173 0.00149 -0.00555 0.02262 0.02947 189 4YZ -0.01322 0.00817 -0.00980 0.02801 0.00038 71 72 73 74 75 V V V V V Eigenvalues -- 0.53343 0.53516 0.56051 0.56512 0.58066 1 1 C 1S -0.00565 -0.00982 -0.00282 -0.01062 -0.00206 2 2S -0.01668 0.05645 -0.08867 0.11819 -0.00427 3 2PX -0.08854 0.00839 0.24023 -0.28366 0.02264 4 2PY -0.44017 0.04365 -0.19149 -0.10052 0.05800 5 2PZ 0.03340 0.03389 -0.09825 0.11270 0.04604 6 3S -0.10036 -0.01757 0.18766 -0.22214 0.24681 7 3PX 0.06737 -0.11920 -0.38078 0.40902 -0.06275 8 3PY 0.62637 0.05399 0.32670 0.10052 -0.06633 9 3PZ 0.01948 -0.01932 0.16624 -0.10818 -0.04245 10 4XX 0.04205 -0.00161 0.00749 0.00669 0.02795 11 4YY -0.07828 -0.00228 -0.05026 0.00544 0.00926 12 4ZZ 0.02402 0.00712 0.02851 -0.00894 -0.02781 13 4XY -0.00281 0.00010 0.03102 0.01019 0.04712 14 4XZ 0.00524 0.01456 0.01268 -0.00827 -0.00839 15 4YZ -0.00140 0.00014 -0.01405 -0.00032 -0.03326 16 2 C 1S 0.01523 0.01635 0.01194 0.00288 -0.01460 17 2S -0.01298 -0.00583 0.04254 -0.10029 0.17471 18 2PX 0.15197 -0.09028 0.11157 0.19155 0.02445 19 2PY -0.01044 -0.03929 0.17170 -0.08356 0.21814 20 2PZ 0.00706 0.01343 -0.01712 0.29115 -0.18063 21 3S -0.24018 -0.39489 -0.23812 0.56864 -0.48744 22 3PX -0.15881 0.15281 -0.22521 -0.33579 -0.03366 23 3PY -0.27608 -0.18745 -0.52596 0.47336 -0.35834 24 3PZ -0.03599 -0.20621 0.09516 -0.43927 0.30395 25 4XX -0.00302 -0.00508 0.00191 0.02179 0.02977 26 4YY 0.03498 0.00764 -0.02062 -0.04928 -0.06565 27 4ZZ -0.02131 0.00383 0.03414 0.02565 0.04594 28 4XY 0.03806 -0.01387 -0.00422 0.03587 0.00675 29 4XZ -0.03518 -0.01229 0.02330 -0.02087 -0.01927 30 4YZ -0.00249 0.00041 0.01102 0.00590 -0.00516 31 3 C 1S 0.01514 -0.01644 0.01196 0.00287 -0.01457 32 2S -0.01296 0.00591 0.04258 -0.10041 0.17458 33 2PX 0.15247 0.08919 0.11132 0.19212 0.02459 34 2PY 0.01018 -0.03935 -0.17172 0.08365 -0.21799 35 2PZ 0.00666 -0.01443 -0.01784 0.29124 -0.18073 36 3S -0.23777 0.39616 -0.23919 0.56937 -0.48730 37 3PX -0.15978 -0.15183 -0.22454 -0.33660 -0.03342 38 3PY 0.27519 -0.18910 0.52681 -0.47380 0.35837 39 3PZ -0.03448 0.20702 0.09518 -0.43925 0.30378 40 4XX -0.00303 0.00519 0.00190 0.02177 0.02978 41 4YY 0.03495 -0.00787 -0.02062 -0.04927 -0.06565 42 4ZZ -0.02132 -0.00377 0.03413 0.02565 0.04594 43 4XY -0.03814 -0.01359 0.00426 -0.03591 -0.00676 44 4XZ -0.03510 0.01260 0.02330 -0.02085 -0.01926 45 4YZ 0.00249 0.00050 -0.01105 -0.00587 0.00519 46 4 C 1S -0.00560 0.00985 -0.00283 -0.01062 -0.00206 47 2S -0.01701 -0.05639 -0.08884 0.11812 -0.00436 48 2PX -0.08863 -0.00794 0.24014 -0.28353 0.02246 49 2PY 0.44037 0.04107 0.19144 0.10046 -0.05780 50 2PZ 0.03277 -0.03464 -0.09923 0.11306 0.04595 51 3S -0.10005 0.01828 0.18841 -0.22196 0.24718 52 3PX 0.06812 0.11867 -0.38088 0.40890 -0.06275 53 3PY -0.62611 0.05761 -0.32726 -0.10066 0.06561 54 3PZ 0.02044 0.01965 0.16782 -0.10887 -0.04253 55 4XX 0.04209 0.00121 0.00750 0.00666 0.02790 56 4YY -0.07826 0.00272 -0.05025 0.00543 0.00932 57 4ZZ 0.02395 -0.00710 0.02846 -0.00893 -0.02782 58 4XY 0.00284 -0.00001 -0.03101 -0.01020 -0.04714 59 4XZ 0.00515 -0.01474 0.01273 -0.00833 -0.00845 60 4YZ 0.00150 0.00002 0.01412 0.00031 0.03323 61 5 H 1S 0.10787 0.02335 0.02659 -0.03380 -0.06594 62 2S -0.05923 0.00911 0.02921 -0.00036 -0.02094 63 6 H 1S 0.03665 -0.00536 0.02751 -0.07130 -0.16531 64 2S 0.02208 0.00483 0.01345 -0.00104 0.07991 65 7 H 1S 0.10775 -0.02471 0.02655 -0.03390 -0.06611 66 2S -0.05935 -0.00830 0.02942 -0.00013 -0.02041 67 8 H 1S 0.03668 0.00590 0.02759 -0.07119 -0.16509 68 2S 0.02220 -0.00526 0.01351 -0.00114 0.07973 69 9 C 1S -0.00139 -0.00139 -0.00801 0.00319 -0.00782 70 2S -0.06728 0.05645 -0.01606 0.20290 -0.17496 71 2PX 0.01984 -0.18855 -0.37105 -0.00268 0.08540 72 2PY -0.05147 -0.08711 -0.08735 0.03574 0.07521 73 2PZ 0.04242 -0.06553 -0.15188 -0.12504 -0.05802 74 3S 0.14288 0.11548 0.04553 -0.18853 0.31906 75 3PX 0.04185 0.25196 0.29139 0.06057 -0.04743 76 3PY 0.07933 0.04456 0.18907 -0.11374 -0.14405 77 3PZ -0.14460 -0.35687 0.10484 0.22580 0.12590 78 4XX 0.00025 -0.00626 0.00881 -0.00916 0.02098 79 4YY -0.01245 0.02366 -0.01110 0.03089 -0.01295 80 4ZZ 0.00737 0.00757 -0.00078 0.01377 -0.05162 81 4XY 0.01478 0.00741 -0.02757 0.00730 0.00221 82 4XZ 0.00055 0.00676 -0.02420 -0.00764 0.02075 83 4YZ -0.01723 0.00085 0.01555 0.02931 0.06574 84 10 H 1S 0.05760 0.04181 -0.12511 -0.02423 -0.35229 85 2S 0.00479 0.18200 0.07011 -0.00774 0.07605 86 11 C 1S -0.00143 0.00138 -0.00809 0.00318 -0.00786 87 2S -0.06756 -0.05691 -0.01602 0.20286 -0.17498 88 2PX 0.02105 0.18776 -0.37138 -0.00240 0.08528 89 2PY 0.05069 -0.08788 0.08698 -0.03577 -0.07532 90 2PZ 0.04272 0.06572 -0.15211 -0.12495 -0.05811 91 3S 0.14254 -0.11489 0.04633 -0.18830 0.31974 92 3PX 0.04016 -0.25174 0.29164 0.06032 -0.04737 93 3PY -0.07923 0.04612 -0.18884 0.11339 0.14386 94 3PZ -0.14203 0.35722 0.10470 0.22576 0.12573 95 4XX 0.00034 0.00632 0.00891 -0.00916 0.02101 96 4YY -0.01265 -0.02365 -0.01124 0.03088 -0.01299 97 4ZZ 0.00730 -0.00784 -0.00081 0.01375 -0.05165 98 4XY -0.01473 0.00755 0.02755 -0.00728 -0.00221 99 4XZ 0.00051 -0.00676 -0.02418 -0.00767 0.02074 100 4YZ 0.01724 0.00077 -0.01553 -0.02932 -0.06575 101 12 H 1S 0.05715 -0.04244 -0.12539 -0.02426 -0.35245 102 2S 0.00362 -0.18228 0.07020 -0.00762 0.07624 103 13 H 1S 0.15680 -0.03054 -0.05822 -0.13406 -0.30852 104 2S -0.18185 0.06641 -0.07959 0.28672 0.11943 105 14 H 1S 0.15697 0.02949 -0.05820 -0.13407 -0.30850 106 2S -0.18212 -0.06529 -0.07929 0.28660 0.11953 107 15 C 1S -0.00414 0.03057 -0.02101 0.00067 0.00495 108 2S -0.05172 -0.09444 0.08987 0.07110 -0.10818 109 2PX -0.21842 0.09294 -0.13211 0.18067 -0.06269 110 2PY -0.09651 0.14303 0.11314 -0.31840 -0.13142 111 2PZ -0.08968 -0.05533 0.21166 0.03310 -0.11820 112 3S 0.10809 -0.36004 -0.04634 -0.22233 0.29964 113 3PX 0.36195 0.07372 0.16497 -0.26938 0.20263 114 3PY 0.10726 0.08369 -0.16724 0.47644 0.10098 115 3PZ 0.20933 -0.17991 -0.14807 -0.17623 0.15674 116 4XX -0.03109 0.00027 0.01860 -0.01901 0.00846 117 4YY 0.01516 0.00753 0.00945 0.07371 0.00091 118 4ZZ -0.00805 -0.00200 -0.04372 -0.03985 -0.01800 119 4XY -0.01149 0.01546 0.01759 -0.01946 0.03807 120 4XZ -0.00841 -0.01271 0.00036 -0.04472 0.01009 121 4YZ -0.03385 -0.00529 0.03933 0.00103 0.02907 122 16 H 1S 0.09007 0.04035 -0.24205 -0.07639 -0.08354 123 2S 0.01524 -0.09384 0.16092 -0.07100 0.09689 124 17 C 1S -0.00437 -0.03050 -0.02102 0.00068 0.00499 125 2S -0.05089 0.09451 0.09053 0.07080 -0.10830 126 2PX -0.21912 -0.09023 -0.13236 0.18048 -0.06308 127 2PY 0.09749 0.14227 -0.11297 0.31821 0.13094 128 2PZ -0.08929 0.05580 0.21185 0.03308 -0.11817 129 3S 0.10989 0.35966 -0.04903 -0.22080 0.29986 130 3PX 0.36125 -0.07779 0.16588 -0.26904 0.20384 131 3PY -0.10728 0.08473 0.16609 -0.47551 -0.10008 132 3PZ 0.21042 0.17856 -0.14931 -0.17566 0.15634 133 4XX -0.03108 0.00003 0.01859 -0.01901 0.00841 134 4YY 0.01510 -0.00772 0.00944 0.07373 0.00095 135 4ZZ -0.00802 0.00212 -0.04369 -0.03988 -0.01801 136 4XY 0.01159 0.01546 -0.01758 0.01946 -0.03809 137 4XZ -0.00834 0.01284 0.00034 -0.04466 0.01012 138 4YZ 0.03382 -0.00556 -0.03932 -0.00103 -0.02907 139 18 H 1S 0.08967 -0.04079 -0.24218 -0.07633 -0.08353 140 2S 0.01567 0.09381 0.16037 -0.07061 0.09684 141 19 C 1S -0.00776 0.00004 -0.00985 0.01236 -0.01372 142 2S 0.12519 -0.00057 0.05479 -0.07886 0.10078 143 2PX 0.11139 -0.00053 0.18422 -0.03235 0.00232 144 2PY -0.00302 -0.87189 0.00003 -0.00028 0.00013 145 2PZ -0.35281 0.00110 0.13837 0.24036 -0.16424 146 3S -0.33186 0.00138 -0.04781 0.02811 -0.14242 147 3PX -0.22145 0.00068 -0.25664 0.04381 -0.00460 148 3PY 0.00499 1.43943 0.00002 0.00044 -0.00040 149 3PZ 0.83168 -0.00247 -0.47701 -0.52810 0.74634 150 4XX 0.01330 -0.00003 -0.04591 -0.03383 0.03286 151 4YY -0.02089 0.00009 0.02019 0.02416 -0.01068 152 4ZZ -0.02082 0.00006 0.02545 0.03152 -0.03864 153 4XY 0.00019 0.05487 0.00003 0.00002 0.00001 154 4XZ -0.00593 -0.00002 -0.00406 -0.01240 -0.01997 155 4YZ -0.00017 -0.05031 0.00000 -0.00002 0.00000 156 20 H 1S -0.13515 0.00033 0.10220 0.14599 -0.27275 157 2S -0.21990 0.00078 0.26811 0.18612 -0.31302 158 21 H 1S -0.01651 0.00004 -0.15013 -0.06348 0.04191 159 2S 0.09138 -0.00050 -0.03189 0.03599 0.09553 160 22 O 1S -0.00442 0.00622 0.01344 -0.00253 -0.00639 161 2S -0.09486 -0.06740 -0.08522 0.04400 -0.09426 162 2PX -0.07626 0.01824 -0.01440 0.03750 -0.05879 163 2PY -0.05031 -0.24604 -0.02390 0.16022 0.01260 164 2PZ -0.10611 -0.00256 0.11041 0.05337 -0.14114 165 3S 0.50688 0.42594 0.08291 -0.24301 0.36622 166 3PX -0.01720 -0.23018 0.04544 0.00903 -0.01756 167 3PY 0.21730 0.09769 -0.05139 -0.03171 0.12225 168 3PZ -0.07527 0.16156 0.02678 0.04433 -0.01210 169 4XX -0.02128 0.00059 0.00703 -0.00319 -0.04993 170 4YY 0.00609 0.01236 -0.01782 -0.00052 -0.00768 171 4ZZ -0.04798 -0.00754 -0.02495 0.00336 -0.03594 172 4XY -0.00512 -0.04520 -0.00331 -0.01030 -0.00206 173 4XZ -0.02154 -0.04694 -0.01952 0.02111 -0.00591 174 4YZ 0.01696 0.05216 -0.00999 -0.00720 0.00625 175 23 O 1S -0.00447 -0.00620 0.01344 -0.00253 -0.00637 176 2S -0.09436 0.06829 -0.08503 0.04397 -0.09432 177 2PX -0.07632 -0.01745 -0.01425 0.03745 -0.05876 178 2PY 0.04864 -0.24668 0.02381 -0.16040 -0.01264 179 2PZ -0.10607 0.00313 0.11043 0.05333 -0.14117 180 3S 0.50380 -0.43035 0.08192 -0.24310 0.36579 181 3PX -0.01555 0.23010 0.04511 0.00918 -0.01790 182 3PY -0.21653 0.09955 0.05160 0.03168 -0.12220 183 3PZ -0.07657 -0.16088 0.02686 0.04435 -0.01197 184 4XX -0.02130 -0.00050 0.00700 -0.00319 -0.05000 185 4YY 0.00602 -0.01241 -0.01778 -0.00054 -0.00766 186 4ZZ -0.04792 0.00801 -0.02485 0.00334 -0.03596 187 4XY 0.00481 -0.04522 0.00336 0.01025 0.00209 188 4XZ -0.02120 0.04718 -0.01952 0.02115 -0.00586 189 4YZ -0.01656 0.05229 0.00997 0.00722 -0.00625 76 77 78 79 80 V V V V V Eigenvalues -- 0.59860 0.60460 0.61548 0.63633 0.64229 1 1 C 1S 0.01019 0.00279 -0.01515 -0.00674 -0.03485 2 2S -0.14002 -0.16500 0.08377 0.09216 0.35993 3 2PX -0.06414 0.11617 -0.28508 -0.23972 -0.38877 4 2PY -0.17575 -0.13976 -0.05969 -0.04629 0.37537 5 2PZ 0.01784 -0.07498 0.18943 0.14251 0.18319 6 3S 0.36422 0.64683 -0.02330 -0.07685 -1.34962 7 3PX 0.02333 -0.43752 0.42296 0.55814 1.26862 8 3PY 0.29673 0.61435 -0.07641 -0.06036 -0.88075 9 3PZ -0.04027 0.30414 -0.30638 -0.30706 -0.57136 10 4XX -0.00931 -0.03460 -0.00084 0.01363 -0.00048 11 4YY 0.01654 0.01487 0.02271 0.02268 -0.03079 12 4ZZ -0.02079 0.00674 -0.02492 -0.01315 0.01678 13 4XY 0.00689 0.00793 -0.01943 -0.01033 -0.00498 14 4XZ -0.01130 -0.02561 0.00054 -0.00407 -0.00223 15 4YZ -0.00351 -0.00231 -0.00402 0.00507 0.00306 16 2 C 1S -0.00035 0.00924 0.03896 -0.00046 0.02401 17 2S -0.10628 -0.01674 -0.35078 0.03062 -0.28765 18 2PX 0.37037 0.02333 0.00234 -0.31347 -0.12210 19 2PY -0.10989 -0.04722 -0.21322 0.02800 -0.30193 20 2PZ 0.20210 -0.40201 -0.18964 -0.09839 0.01048 21 3S 0.59773 -0.22363 1.22138 -0.12715 1.21213 22 3PX -0.63747 0.03713 -0.12489 0.51342 0.39842 23 3PY 0.44040 -0.20422 0.47000 -0.01056 0.82106 24 3PZ -0.31540 0.14873 0.36747 0.19993 -0.51339 25 4XX 0.00556 0.00706 0.01949 0.01791 0.02610 26 4YY -0.00944 -0.00096 -0.02508 -0.00774 -0.01330 27 4ZZ 0.00376 -0.01059 0.02001 -0.00703 -0.00148 28 4XY 0.00152 -0.02352 -0.01131 0.00325 0.02346 29 4XZ 0.01502 0.02327 -0.00857 -0.05897 -0.01070 30 4YZ -0.01285 0.00129 0.00267 -0.00559 -0.01865 31 3 C 1S 0.00027 -0.00916 0.03901 -0.00043 -0.02400 32 2S 0.10681 0.01612 -0.35081 0.03029 0.28762 33 2PX -0.37074 -0.02254 0.00191 -0.31351 0.12196 34 2PY -0.11012 -0.04698 0.21324 -0.02748 -0.30204 35 2PZ -0.20144 0.40140 -0.19083 -0.09755 -0.01043 36 3S -0.59869 0.22603 1.22061 -0.12542 -1.21186 37 3PX 0.63824 -0.03893 -0.12347 0.51371 -0.39869 38 3PY 0.44008 -0.20478 -0.46897 0.00899 0.82130 39 3PZ 0.31454 -0.14743 0.36844 0.19809 0.51307 40 4XX -0.00553 -0.00702 0.01952 0.01791 -0.02603 41 4YY 0.00935 0.00084 -0.02508 -0.00775 0.01323 42 4ZZ -0.00372 0.01072 0.01999 -0.00700 0.00150 43 4XY 0.00150 -0.02355 0.01137 -0.00326 0.02344 44 4XZ -0.01509 -0.02325 -0.00857 -0.05899 0.01061 45 4YZ -0.01286 0.00130 -0.00267 0.00565 -0.01866 46 4 C 1S -0.01018 -0.00281 -0.01516 -0.00678 0.03484 47 2S 0.14021 0.16515 0.08364 0.09262 -0.35978 48 2PX 0.06405 -0.11657 -0.28473 -0.24020 0.38791 49 2PY -0.17607 -0.13954 0.06004 0.04587 0.37518 50 2PZ -0.01762 0.07551 0.18982 0.14278 -0.18361 51 3S -0.36453 -0.64634 -0.02250 -0.07879 1.35012 52 3PX -0.02295 0.43781 0.42184 0.55964 -1.26680 53 3PY 0.29721 0.61409 0.07487 0.06141 -0.87999 54 3PZ 0.03983 -0.30515 -0.30716 -0.30800 0.57271 55 4XX 0.00935 0.03472 -0.00092 0.01359 0.00056 56 4YY -0.01646 -0.01487 0.02276 0.02264 0.03087 57 4ZZ 0.02071 -0.00684 -0.02489 -0.01309 -0.01688 58 4XY 0.00685 0.00792 0.01942 0.01032 -0.00503 59 4XZ 0.01136 0.02554 0.00046 -0.00410 0.00220 60 4YZ -0.00344 -0.00228 0.00399 -0.00511 0.00294 61 5 H 1S 0.05294 -0.09717 -0.05656 -0.13297 -0.15815 62 2S 0.16354 0.20535 -0.10112 -0.21354 -0.25801 63 6 H 1S -0.01299 0.17367 -0.12314 -0.13618 -0.09702 64 2S 0.02019 0.19365 -0.06210 -0.15299 -0.28677 65 7 H 1S -0.05295 0.09718 -0.05685 -0.13322 0.15765 66 2S -0.16361 -0.20568 -0.10067 -0.21386 0.25760 67 8 H 1S 0.01266 -0.17389 -0.12278 -0.13623 0.09690 68 2S -0.02009 -0.19371 -0.06182 -0.15330 0.28638 69 9 C 1S 0.00445 -0.04790 -0.02920 -0.00435 -0.02613 70 2S -0.02656 0.01379 0.05588 -0.00590 0.06536 71 2PX 0.27401 -0.10183 0.03257 -0.31645 0.07863 72 2PY -0.06339 0.24894 -0.25166 0.03045 -0.08963 73 2PZ 0.02820 -0.04750 -0.30099 -0.01059 -0.10387 74 3S 0.00693 0.34260 -0.48226 0.01764 0.05319 75 3PX -0.32266 0.10813 -0.01130 0.34549 -0.05132 76 3PY 0.08246 -0.13712 0.38172 -0.05726 0.09768 77 3PZ -0.05339 -0.09644 0.55998 0.00651 -0.19622 78 4XX -0.00993 0.05176 0.02840 -0.00875 0.00800 79 4YY 0.01847 -0.07370 -0.01290 0.00524 0.01636 80 4ZZ -0.00839 -0.03617 -0.04546 -0.00929 -0.03659 81 4XY -0.01000 0.00246 0.00188 -0.02340 0.00015 82 4XZ -0.02320 0.00818 0.02482 0.05689 0.01582 83 4YZ 0.00669 -0.00624 -0.03225 0.00400 0.00687 84 10 H 1S 0.03929 -0.19859 -0.12011 -0.04591 -0.03234 85 2S 0.05433 0.07410 -0.06917 0.01299 0.23968 86 11 C 1S -0.00438 0.04782 -0.02934 -0.00432 0.02610 87 2S 0.02702 -0.01370 0.05601 -0.00600 -0.06533 88 2PX -0.27354 0.10162 0.03216 -0.31712 -0.07885 89 2PY -0.06396 0.24941 0.25092 -0.03018 -0.08951 90 2PZ -0.02797 0.04659 -0.30118 -0.01074 0.10381 91 3S -0.00686 -0.34359 -0.48132 0.01757 -0.05308 92 3PX 0.32223 -0.10784 -0.01086 0.34662 0.05182 93 3PY 0.08344 -0.13776 -0.38154 0.05746 0.09747 94 3PZ 0.05315 0.09810 0.55991 0.00660 0.19602 95 4XX 0.00985 -0.05166 0.02853 -0.00879 -0.00802 96 4YY -0.01835 0.07368 -0.01309 0.00529 -0.01636 97 4ZZ 0.00850 0.03599 -0.04555 -0.00929 0.03658 98 4XY -0.01003 0.00250 -0.00190 0.02340 0.00016 99 4XZ 0.02322 -0.00818 0.02490 0.05690 -0.01575 100 4YZ 0.00658 -0.00624 0.03226 -0.00406 0.00683 101 12 H 1S -0.03919 0.19786 -0.12070 -0.04576 0.03219 102 2S -0.05432 -0.07422 -0.06894 0.01308 -0.23937 103 13 H 1S 0.02584 0.02361 0.08126 -0.02032 -0.02952 104 2S -0.09251 0.10503 0.15455 0.04963 -0.21989 105 14 H 1S -0.02634 -0.02364 0.08119 -0.02025 0.02938 106 2S 0.09299 -0.10456 0.15491 0.04927 0.22004 107 15 C 1S 0.01918 0.00409 -0.01768 0.01060 0.01193 108 2S -0.32374 0.17920 0.08141 0.05837 0.02604 109 2PX -0.18530 -0.33842 0.18926 -0.28585 -0.32502 110 2PY 0.46034 0.09096 0.28337 -0.05144 -0.00990 111 2PZ -0.08137 0.13084 0.16355 -0.11702 -0.04930 112 3S 1.69785 -0.82084 -0.39297 0.02635 -0.04700 113 3PX 0.49340 1.26754 -0.27059 0.66486 0.89887 114 3PY -1.24297 0.01690 -0.44646 0.00905 0.13500 115 3PZ 0.67848 -0.41844 -0.30719 0.34456 0.08177 116 4XX -0.00923 -0.03761 -0.01537 -0.01480 0.01701 117 4YY 0.04083 0.00899 -0.02544 -0.00357 -0.00163 118 4ZZ -0.01982 0.00777 0.01285 0.02759 -0.00594 119 4XY 0.00597 0.00322 -0.01902 0.03622 0.00249 120 4XZ 0.03420 -0.01096 -0.00335 0.00907 0.02216 121 4YZ 0.00761 -0.00511 0.00992 -0.00517 -0.00464 122 16 H 1S 0.09191 -0.00197 -0.02836 0.19078 -0.05756 123 2S 0.39063 -0.05838 0.01952 0.13072 0.04935 124 17 C 1S -0.01915 -0.00416 -0.01768 0.01066 -0.01192 125 2S 0.32373 -0.17864 0.08230 0.05806 -0.02565 126 2PX 0.18480 0.33830 0.18848 -0.28654 0.32432 127 2PY 0.46090 0.09008 -0.28280 0.05086 -0.01007 128 2PZ 0.08118 -0.12993 0.16398 -0.11700 0.04944 129 3S -1.69768 0.81880 -0.39786 0.02786 0.04535 130 3PX -0.49236 -1.26717 -0.26755 0.66690 -0.89745 131 3PY -1.24369 0.01839 0.44440 -0.00756 0.13567 132 3PZ -0.67835 0.41678 -0.30958 0.34437 -0.08222 133 4XX 0.00922 0.03755 -0.01545 -0.01485 -0.01710 134 4YY -0.04077 -0.00901 -0.02548 -0.00353 0.00165 135 4ZZ 0.01980 -0.00781 0.01288 0.02760 0.00600 136 4XY 0.00590 0.00320 0.01901 -0.03624 0.00244 137 4XZ -0.03422 0.01093 -0.00342 0.00915 -0.02219 138 4YZ 0.00762 -0.00519 -0.00991 0.00515 -0.00465 139 18 H 1S -0.09181 0.00149 -0.02854 0.19095 0.05767 140 2S -0.39070 0.05875 0.01869 0.13073 -0.04914 141 19 C 1S 0.00001 -0.00004 -0.01727 0.01893 0.00001 142 2S -0.00003 0.00024 0.08679 0.04439 0.00008 143 2PX -0.00013 0.00021 0.10598 -0.09441 -0.00009 144 2PY -0.09608 -0.15022 0.00022 -0.00029 0.00635 145 2PZ 0.00005 -0.00022 -0.09036 0.03368 -0.00010 146 3S -0.00008 -0.00006 0.02452 -0.22290 -0.00020 147 3PX 0.00036 -0.00017 -0.22887 0.38394 0.00047 148 3PY 0.29771 0.39235 -0.00052 0.00058 -0.01673 149 3PZ -0.00016 0.00069 0.35203 -0.54906 -0.00013 150 4XX 0.00002 -0.00003 -0.00239 -0.01102 -0.00002 151 4YY 0.00000 0.00002 -0.00433 0.00049 0.00001 152 4ZZ 0.00000 -0.00003 -0.01136 0.04418 0.00002 153 4XY -0.00196 -0.02667 0.00003 0.00002 -0.01456 154 4XZ 0.00003 -0.00002 -0.01910 0.04288 0.00004 155 4YZ 0.00088 -0.00327 0.00001 -0.00003 -0.00458 156 20 H 1S 0.00014 -0.00027 -0.15250 0.34912 0.00023 157 2S -0.00001 -0.00023 -0.14042 0.26904 0.00003 158 21 H 1S 0.00015 -0.00016 -0.08110 0.13069 0.00012 159 2S 0.00009 0.00019 -0.01961 0.13901 0.00029 160 22 O 1S 0.00404 0.01116 0.00229 -0.01022 -0.00018 161 2S -0.13664 0.00134 -0.05209 0.16439 0.04040 162 2PX -0.05276 0.06719 0.00553 -0.02256 0.06361 163 2PY 0.04940 0.06830 -0.05923 -0.08336 0.02042 164 2PZ -0.04172 -0.01549 -0.02148 0.04783 -0.00678 165 3S 0.26659 -0.55800 0.19470 -0.10508 -0.33873 166 3PX 0.00738 -0.31311 0.06070 0.09869 -0.07248 167 3PY 0.09432 -0.08930 -0.00783 0.01748 -0.04800 168 3PZ 0.12186 0.17250 0.02071 -0.09965 0.07107 169 4XX -0.04650 -0.05719 0.00037 0.06997 -0.01082 170 4YY -0.01610 0.01487 -0.01114 0.03575 0.00733 171 4ZZ -0.04459 0.02477 -0.01455 0.02806 0.01379 172 4XY 0.00295 -0.03377 -0.01048 0.01660 -0.00598 173 4XZ 0.02484 0.03323 -0.00113 -0.01937 0.02753 174 4YZ 0.00644 0.02032 0.00809 -0.00681 0.01557 175 23 O 1S -0.00406 -0.01114 0.00231 -0.01020 0.00015 176 2S 0.13674 -0.00173 -0.05188 0.16451 -0.04029 177 2PX 0.05267 -0.06743 0.00575 -0.02233 -0.06389 178 2PY 0.04937 0.06851 0.05918 0.08307 0.02060 179 2PZ 0.04167 0.01538 -0.02150 0.04808 0.00672 180 3S -0.26654 0.55956 0.19276 -0.10653 0.33949 181 3PX -0.00733 0.31354 0.05980 0.09827 0.07302 182 3PY 0.09417 -0.08936 0.00819 -0.01730 -0.04812 183 3PZ -0.12189 -0.17266 0.02104 -0.09970 -0.07129 184 4XX 0.04649 0.05723 0.00030 0.06993 0.01096 185 4YY 0.01611 -0.01498 -0.01107 0.03581 -0.00734 186 4ZZ 0.04461 -0.02489 -0.01443 0.02809 -0.01381 187 4XY 0.00292 -0.03373 0.01060 -0.01662 -0.00599 188 4XZ -0.02485 -0.03333 -0.00108 -0.01931 -0.02760 189 4YZ 0.00644 0.02030 -0.00815 0.00683 0.01558 81 82 83 84 85 V V V V V Eigenvalues -- 0.65560 0.68560 0.68664 0.70674 0.73101 1 1 C 1S 0.01626 0.01051 -0.00532 0.01967 0.00977 2 2S -0.09546 -0.06295 0.10302 -0.05334 0.03166 3 2PX -0.18473 -0.16552 0.06437 0.19494 -0.19107 4 2PY -0.24868 -0.45316 -0.22439 0.23226 -0.01786 5 2PZ 0.05467 0.13080 0.05546 0.11886 0.10568 6 3S 0.47674 0.38226 -0.97571 0.48126 0.02698 7 3PX 0.37518 0.23510 -0.14256 -0.42048 0.93830 8 3PY 0.37976 1.11069 0.62988 -0.50604 -0.67397 9 3PZ -0.09473 -0.20408 -0.30530 -0.29574 -0.44522 10 4XX 0.02215 -0.02942 -0.02103 0.03913 0.04301 11 4YY 0.02351 0.04312 -0.03636 0.01429 -0.00201 12 4ZZ -0.03564 -0.00282 0.03695 -0.02679 -0.02044 13 4XY 0.00430 -0.00118 -0.03159 -0.03330 0.00677 14 4XZ -0.00251 0.01261 0.04546 -0.00534 -0.04353 15 4YZ -0.00176 0.00156 -0.01625 -0.04161 -0.00215 16 2 C 1S 0.01545 0.02193 0.00405 -0.01523 -0.01398 17 2S -0.13726 -0.12037 0.00683 -0.00790 -0.03556 18 2PX 0.19320 0.00547 -0.44753 0.27584 0.24839 19 2PY -0.02435 -0.04971 -0.05396 -0.19005 -0.08734 20 2PZ -0.25086 0.05834 -0.23097 -0.34649 -0.10294 21 3S 0.62757 0.92168 0.09046 0.03680 0.22302 22 3PX -0.38990 -0.09464 1.47770 -0.52720 -0.64038 23 3PY 0.00826 0.26156 0.26585 0.68865 0.42299 24 3PZ 0.52203 -0.30950 0.66708 1.04635 0.55877 25 4XX 0.01112 -0.00201 -0.02537 -0.05445 0.02173 26 4YY -0.00542 0.00172 0.00274 0.04274 -0.01368 27 4ZZ 0.00205 0.02551 0.03193 -0.00412 -0.01729 28 4XY 0.01615 -0.01021 0.01642 -0.00520 0.03812 29 4XZ -0.01020 -0.00688 0.01560 -0.01671 -0.04804 30 4YZ 0.00625 0.00469 -0.00102 -0.00123 -0.00727 31 3 C 1S -0.01542 -0.02191 0.00414 -0.01521 0.01399 32 2S 0.13704 0.12042 0.00656 -0.00758 0.03547 33 2PX -0.19279 -0.00773 -0.44772 0.27534 -0.24883 34 2PY -0.02432 -0.04957 0.05386 0.18962 -0.08742 35 2PZ 0.25136 -0.05951 -0.23024 -0.34620 0.10310 36 3S -0.62672 -0.92128 0.09226 0.03399 -0.22378 37 3PX 0.38878 0.10189 1.47749 -0.52574 0.64142 38 3PY 0.00850 0.26059 -0.26547 -0.68633 0.42400 39 3PZ -0.52312 0.31303 0.66460 1.04649 -0.55914 40 4XX -0.01108 0.00195 -0.02537 -0.05447 -0.02167 41 4YY 0.00539 -0.00174 0.00273 0.04275 0.01366 42 4ZZ -0.00205 -0.02538 0.03203 -0.00412 0.01721 43 4XY 0.01615 -0.01029 -0.01636 0.00525 0.03813 44 4XZ 0.01030 0.00692 0.01556 -0.01671 0.04799 45 4YZ 0.00621 0.00469 0.00097 0.00121 -0.00732 46 4 C 1S -0.01628 -0.01054 -0.00526 0.01964 -0.00980 47 2S 0.09522 0.06353 0.10263 -0.05343 -0.03175 48 2PX 0.18484 0.16547 0.06385 0.19538 0.19124 49 2PY -0.24862 -0.45224 0.22672 -0.23219 -0.01769 50 2PZ -0.05485 -0.13024 0.05572 0.11894 -0.10492 51 3S -0.47629 -0.38659 -0.97317 0.48211 -0.02690 52 3PX -0.37552 -0.23522 -0.14253 -0.42267 -0.93805 53 3PY 0.37970 1.10812 -0.63578 0.50489 -0.67401 54 3PZ 0.09529 0.20172 -0.30494 -0.29548 0.44467 55 4XX -0.02219 0.02933 -0.02113 0.03911 -0.04301 56 4YY -0.02355 -0.04324 -0.03611 0.01436 0.00202 57 4ZZ 0.03564 0.00297 0.03688 -0.02685 0.02041 58 4XY 0.00430 -0.00103 0.03161 0.03332 0.00674 59 4XZ 0.00257 -0.01244 0.04555 -0.00537 0.04354 60 4YZ -0.00174 0.00171 0.01631 0.04158 -0.00220 61 5 H 1S 0.06861 0.07724 0.18686 0.24036 -0.15222 62 2S -0.09659 0.16217 0.16659 -0.01189 -0.35879 63 6 H 1S -0.04325 0.09639 0.09748 -0.03316 -0.13641 64 2S 0.07907 0.08837 0.06418 -0.04400 -0.36376 65 7 H 1S -0.06881 -0.07649 0.18725 0.24060 0.15130 66 2S 0.09683 -0.16178 0.16748 -0.01147 0.35979 67 8 H 1S 0.04337 -0.09613 0.09798 -0.03331 0.13657 68 2S -0.07894 -0.08815 0.06480 -0.04351 0.36248 69 9 C 1S -0.03501 0.01500 -0.00072 0.00170 -0.03178 70 2S 0.16296 0.15507 0.15370 0.06513 0.02552 71 2PX 0.34247 -0.34963 0.15909 -0.19919 -0.39496 72 2PY 0.05991 -0.24202 -0.02281 -0.00437 0.21930 73 2PZ -0.07856 -0.23591 -0.13409 -0.12847 0.06609 74 3S -0.13328 -0.46241 -0.43854 -0.63328 -0.21756 75 3PX -0.46231 0.62399 -0.44125 0.30447 0.94490 76 3PY 0.36940 0.09903 0.01811 0.02064 0.00525 77 3PZ 0.22256 0.39743 0.39559 0.64342 0.24473 78 4XX 0.03115 -0.01375 0.01738 0.00656 0.02539 79 4YY -0.02017 0.05550 0.01894 0.00936 -0.05032 80 4ZZ -0.02495 0.00805 -0.01545 -0.01823 -0.02230 81 4XY -0.00654 0.00800 0.00134 -0.01369 0.00884 82 4XZ -0.00343 0.00685 -0.03206 0.04638 0.02614 83 4YZ -0.00948 -0.00131 -0.01440 -0.05431 0.00533 84 10 H 1S -0.09348 0.11334 -0.06613 -0.00600 -0.16623 85 2S 0.11733 -0.05302 -0.13212 -0.29699 0.05849 86 11 C 1S 0.03502 -0.01502 -0.00058 0.00172 0.03175 87 2S -0.16274 -0.15439 0.15420 0.06504 -0.02576 88 2PX -0.34175 0.35032 0.15744 -0.19951 0.39479 89 2PY 0.06011 -0.24191 0.02404 0.00400 0.21944 90 2PZ 0.07848 0.23537 -0.13497 -0.12836 -0.06594 91 3S 0.13317 0.46027 -0.43949 -0.63268 0.21813 92 3PX 0.46167 -0.62597 -0.43850 0.30474 -0.94441 93 3PY 0.36899 0.09884 -0.01842 -0.02003 0.00483 94 3PZ -0.22278 -0.39575 0.39636 0.64341 -0.24568 95 4XX -0.03116 0.01383 0.01726 0.00659 -0.02539 96 4YY 0.02018 -0.05542 0.01925 0.00929 0.05026 97 4ZZ 0.02502 -0.00815 -0.01533 -0.01816 0.02234 98 4XY -0.00660 0.00797 -0.00138 0.01370 0.00889 99 4XZ 0.00331 -0.00695 -0.03204 0.04641 -0.02602 100 4YZ -0.00948 -0.00127 0.01440 0.05427 0.00531 101 12 H 1S 0.09371 -0.11375 -0.06537 -0.00614 0.16628 102 2S -0.11719 0.05258 -0.13237 -0.29727 -0.05796 103 13 H 1S -0.13240 -0.18597 0.02764 0.06260 0.09964 104 2S -0.00402 -0.10733 0.11606 0.15422 -0.15606 105 14 H 1S 0.13243 0.18601 0.02702 0.06284 -0.09976 106 2S 0.00388 0.10788 0.11602 0.15492 0.15551 107 15 C 1S -0.01120 0.00966 0.00358 0.00483 -0.00562 108 2S 0.03247 -0.09337 -0.09884 -0.15286 -0.07458 109 2PX 0.07139 -0.16203 0.08337 -0.03695 0.23265 110 2PY -0.34457 -0.10696 -0.26036 -0.16803 0.21574 111 2PZ -0.18774 -0.09491 -0.02076 -0.12892 0.03173 112 3S -0.26806 0.11611 1.27987 0.46578 1.01366 113 3PX -0.58282 0.65615 -0.16121 -0.03731 -1.32228 114 3PY 1.01312 0.35325 0.80486 0.42918 -0.60759 115 3PZ 0.54120 0.08086 0.39900 0.17087 0.21597 116 4XX 0.04961 -0.01648 0.05739 0.01622 0.03219 117 4YY -0.03015 -0.01357 0.02870 0.00172 0.01713 118 4ZZ -0.00465 0.01491 -0.04368 -0.02390 -0.00473 119 4XY 0.00351 0.00630 0.01398 -0.03190 -0.01043 120 4XZ 0.00032 0.02314 0.03781 -0.01086 0.02625 121 4YZ 0.00111 0.00206 0.01016 -0.04157 0.00237 122 16 H 1S -0.15997 0.03579 -0.02967 0.14942 -0.07810 123 2S 0.03315 -0.11758 -0.00595 -0.14512 0.07787 124 17 C 1S 0.01117 -0.00963 0.00362 0.00487 0.00562 125 2S -0.03230 0.09306 -0.09940 -0.15275 0.07388 126 2PX -0.07111 0.16209 0.08318 -0.03683 -0.23287 127 2PY -0.34502 -0.10586 0.26063 0.16796 0.21587 128 2PZ 0.18815 0.09484 -0.02101 -0.12827 -0.03208 129 3S 0.26685 -0.11059 1.28077 0.46359 -1.01190 130 3PX 0.58208 -0.65597 -0.16042 -0.03754 1.32262 131 3PY 1.01404 0.34993 -0.80632 -0.42948 -0.60796 132 3PZ -0.54214 -0.07905 0.39867 0.16790 -0.21509 133 4XX -0.04963 0.01671 0.05731 0.01612 -0.03215 134 4YY 0.03015 0.01367 0.02865 0.00171 -0.01720 135 4ZZ 0.00463 -0.01505 -0.04361 -0.02387 0.00469 136 4XY 0.00353 0.00619 -0.01400 0.03190 -0.01042 137 4XZ -0.00036 -0.02296 0.03791 -0.01086 -0.02629 138 4YZ 0.00108 0.00201 -0.01017 0.04158 0.00235 139 18 H 1S 0.15953 -0.03571 -0.02945 0.14975 0.07798 140 2S -0.03326 0.11762 -0.00675 -0.14630 -0.07795 141 19 C 1S -0.00002 0.00002 0.00650 -0.00164 -0.00003 142 2S 0.00004 0.00035 0.14557 -0.12589 -0.00037 143 2PX 0.00010 0.00015 0.05090 -0.03220 -0.00004 144 2PY -0.19154 0.17354 -0.00036 -0.00005 0.06896 145 2PZ -0.00010 0.00047 0.19129 -0.03102 0.00001 146 3S 0.00011 -0.00094 -0.38786 0.25704 0.00083 147 3PX -0.00034 -0.00031 -0.15425 0.06770 -0.00007 148 3PY 0.28332 -0.39343 0.00085 0.00013 -0.29815 149 3PZ 0.00062 -0.00089 -0.21443 -0.09018 -0.00014 150 4XX 0.00002 0.00006 0.03767 -0.04289 -0.00004 151 4YY 0.00000 0.00004 0.02319 0.00964 -0.00003 152 4ZZ -0.00006 -0.00001 -0.02350 0.02651 0.00000 153 4XY 0.02521 -0.00268 -0.00001 0.00001 0.03225 154 4XZ -0.00002 0.00001 -0.00419 -0.02137 -0.00004 155 4YZ -0.01409 0.01324 0.00000 -0.00001 0.01687 156 20 H 1S -0.00032 0.00001 -0.08561 0.08929 -0.00014 157 2S -0.00030 0.00064 0.21290 -0.00364 0.00005 158 21 H 1S -0.00008 0.00018 0.07091 -0.17887 -0.00030 159 2S -0.00011 -0.00022 -0.11953 0.09141 -0.00011 160 22 O 1S -0.01343 0.00753 0.00335 0.01096 -0.01110 161 2S -0.03179 0.10049 0.08647 -0.03101 -0.01219 162 2PX -0.09000 0.10518 0.10416 0.07819 -0.05545 163 2PY -0.12154 0.04685 0.02662 0.12817 -0.00775 164 2PZ -0.11478 0.12694 0.11380 0.04172 -0.07679 165 3S 0.61016 -0.50209 -0.44615 -0.26630 0.52656 166 3PX 0.24356 -0.10368 -0.25237 -0.17378 0.29311 167 3PY 0.05763 -0.10049 0.04910 -0.10300 0.10415 168 3PZ 0.02497 -0.06391 0.04386 -0.04942 -0.13741 169 4XX 0.03530 0.03247 -0.02917 -0.02025 0.03121 170 4YY -0.03305 0.02930 0.03706 -0.00602 0.00195 171 4ZZ -0.02022 0.02317 0.04570 -0.00258 -0.04140 172 4XY -0.01459 0.00816 0.00889 -0.01319 0.01898 173 4XZ -0.00821 -0.00048 -0.00743 0.01412 -0.01117 174 4YZ 0.01233 -0.00308 0.01709 -0.00795 -0.02362 175 23 O 1S 0.01344 -0.00753 0.00337 0.01098 0.01113 176 2S 0.03145 -0.10004 0.08693 -0.03090 0.01182 177 2PX 0.08993 -0.10479 0.10456 0.07832 0.05569 178 2PY -0.12150 0.04688 -0.02669 -0.12827 -0.00795 179 2PZ 0.11462 -0.12649 0.11425 0.04182 0.07679 180 3S -0.60923 0.50037 -0.44762 -0.26730 -0.52674 181 3PX -0.24339 0.10284 -0.25262 -0.17429 -0.29342 182 3PY 0.05748 -0.10076 -0.04888 0.10321 0.10444 183 3PZ -0.02472 0.06402 0.04345 -0.04954 0.13742 184 4XX -0.03537 -0.03253 -0.02898 -0.02027 -0.03137 185 4YY 0.03295 -0.02913 0.03721 -0.00597 -0.00203 186 4ZZ 0.02014 -0.02299 0.04579 -0.00253 0.04131 187 4XY -0.01459 0.00812 -0.00895 0.01319 0.01896 188 4XZ 0.00821 0.00045 -0.00747 0.01411 0.01122 189 4YZ 0.01232 -0.00314 -0.01706 0.00798 -0.02359 86 87 88 89 90 V V V V V Eigenvalues -- 0.74872 0.79250 0.80416 0.81912 0.82142 1 1 C 1S -0.01443 -0.00046 0.00384 -0.01137 0.01296 2 2S -0.04971 0.03757 0.10667 -0.13096 -0.10061 3 2PX 0.06088 -0.18465 0.07729 0.03753 0.19017 4 2PY -0.14900 -0.30520 -0.02554 0.00263 0.11645 5 2PZ 0.21003 0.18088 0.09109 0.07495 0.33503 6 3S -0.25067 -0.35531 -0.27817 0.32834 0.31461 7 3PX 0.01606 0.95160 -0.24718 0.12422 -0.86786 8 3PY 0.27662 1.32033 0.11946 -0.22574 -0.52707 9 3PZ -0.52306 -0.97383 -0.23409 -0.26780 -0.79944 10 4XX -0.01376 -0.03822 0.00019 -0.03888 -0.02448 11 4YY -0.00809 0.02894 0.00055 0.00701 -0.01564 12 4ZZ -0.00586 0.00328 0.02087 -0.00244 0.04446 13 4XY -0.01970 -0.01022 -0.01139 -0.00256 0.00221 14 4XZ 0.02023 0.01577 0.00966 -0.03941 -0.03065 15 4YZ -0.04185 0.00241 -0.04444 0.02458 0.01430 16 2 C 1S 0.00749 -0.00279 0.00363 -0.01216 0.00597 17 2S -0.10275 0.04188 0.05714 -0.06073 0.01843 18 2PX -0.18362 -0.49377 0.07638 -0.13020 -0.01141 19 2PY 0.02105 -0.09414 -0.02934 -0.20267 0.12999 20 2PZ 0.26148 -0.08776 0.04652 -0.07161 -0.25331 21 3S -0.23489 -0.07389 0.09649 0.20719 -0.40059 22 3PX 0.69227 2.41362 -0.05233 0.21198 -0.21612 23 3PY -0.42819 0.33852 0.16222 0.56564 -0.47525 24 3PZ -0.58322 0.57931 -0.01313 0.59389 1.12468 25 4XX 0.00032 0.01201 0.01776 0.01799 -0.00351 26 4YY 0.01029 -0.00997 -0.01450 0.00789 0.02032 27 4ZZ -0.03649 0.00560 0.01865 -0.03799 -0.02036 28 4XY -0.02377 0.02115 -0.00271 0.01488 -0.00388 29 4XZ -0.01824 -0.02012 0.02513 0.01746 0.01349 30 4YZ -0.00933 -0.00027 0.00304 0.02435 0.00382 31 3 C 1S 0.00750 0.00278 0.00367 -0.01212 -0.00616 32 2S -0.10258 -0.04214 0.05685 -0.06032 -0.01917 33 2PX -0.18367 0.49364 0.07764 -0.12949 0.00958 34 2PY -0.02132 -0.09415 0.02902 0.20133 0.13275 35 2PZ 0.26205 0.08767 0.04725 -0.07485 0.25247 36 3S -0.23695 0.07333 0.09716 0.20189 0.40361 37 3PX 0.69288 -2.41301 -0.05876 0.20588 0.21838 38 3PY 0.42958 0.33880 -0.16093 -0.56028 -0.48369 39 3PZ -0.58418 -0.57922 -0.01661 0.60809 -1.11806 40 4XX 0.00033 -0.01217 0.01768 0.01801 0.00374 41 4YY 0.01028 0.01006 -0.01446 0.00806 -0.02024 42 4ZZ -0.03652 -0.00562 0.01867 -0.03824 0.01988 43 4XY 0.02370 0.02117 0.00278 -0.01480 -0.00410 44 4XZ -0.01835 0.02003 0.02516 0.01757 -0.01327 45 4YZ 0.00932 -0.00016 -0.00310 -0.02438 0.00352 46 4 C 1S -0.01444 0.00047 0.00379 -0.01120 -0.01310 47 2S -0.04977 -0.03781 0.10674 -0.13214 0.09901 48 2PX 0.06045 0.18449 0.07740 0.04055 -0.19058 49 2PY 0.14949 -0.30534 0.02478 -0.00434 0.11607 50 2PZ 0.20954 -0.18091 0.08919 0.07973 -0.33509 51 3S -0.24957 0.35513 -0.27726 0.33236 -0.31097 52 3PX 0.01701 -0.95083 -0.24941 0.11143 0.87151 53 3PY -0.27822 1.32079 -0.11714 0.23474 -0.52333 54 3PZ -0.52182 0.97394 -0.22695 -0.27987 0.79800 55 4XX -0.01370 0.03828 0.00034 -0.03913 0.02404 56 4YY -0.00800 -0.02896 0.00056 0.00675 0.01579 57 4ZZ -0.00601 -0.00338 0.02069 -0.00184 -0.04463 58 4XY 0.01974 -0.01016 0.01140 0.00243 0.00230 59 4XZ 0.02020 -0.01574 0.00971 -0.03981 0.03008 60 4YZ 0.04184 0.00228 0.04450 -0.02477 0.01388 61 5 H 1S 0.00105 -0.06328 0.15702 -0.26810 -0.13340 62 2S 0.08292 0.16984 0.16023 0.11704 0.59735 63 6 H 1S -0.24693 0.06322 -0.02281 0.00518 0.29361 64 2S -0.12552 -0.26556 0.02003 -0.36821 -0.77703 65 7 H 1S 0.00101 0.06322 0.15770 -0.26989 0.12990 66 2S 0.08211 -0.17023 0.15815 0.12524 -0.59713 67 8 H 1S -0.24723 -0.06306 -0.02357 0.00859 -0.29370 68 2S -0.12488 0.26586 0.02373 -0.37917 0.77368 69 9 C 1S 0.00285 -0.01020 0.00842 0.01319 -0.00865 70 2S -0.26402 0.07689 0.04255 -0.15915 0.01859 71 2PX -0.16406 0.20195 -0.15655 0.03136 -0.01408 72 2PY 0.03271 0.06970 0.04213 0.04080 -0.36724 73 2PZ 0.13955 0.04933 -0.09509 -0.05518 0.12311 74 3S 0.70310 -0.37252 -0.05633 -0.23272 0.91869 75 3PX 0.23191 -0.94358 0.20725 -0.09509 0.03535 76 3PY -0.09504 -0.03578 -0.04480 0.08156 1.87606 77 3PZ -0.45100 0.08534 0.18324 0.35662 -0.72535 78 4XX -0.00808 0.01513 -0.01803 -0.00931 -0.01926 79 4YY -0.02948 -0.01256 0.00872 -0.02034 0.07552 80 4ZZ 0.01790 -0.00753 0.01616 0.00898 -0.02927 81 4XY -0.03140 -0.00439 -0.02402 0.00025 0.00201 82 4XZ 0.06029 -0.00131 0.02101 -0.01465 -0.00564 83 4YZ 0.00885 0.00523 -0.01934 -0.07830 -0.01985 84 10 H 1S 0.03572 -0.07139 0.11935 0.27145 -0.01622 85 2S 0.08897 0.02386 -0.17603 -0.41951 0.85986 86 11 C 1S 0.00287 0.01015 0.00852 0.01302 0.00883 87 2S -0.26435 -0.07722 0.04237 -0.15871 -0.02090 88 2PX -0.16450 -0.20152 -0.15677 0.03076 0.01517 89 2PY -0.03314 0.06967 -0.04259 -0.03607 -0.36796 90 2PZ 0.13964 -0.04899 -0.09603 -0.05311 -0.12375 91 3S 0.70401 0.37363 -0.05789 -0.22065 -0.92058 92 3PX 0.23262 0.94313 0.20894 -0.09265 -0.03726 93 3PY 0.09625 -0.03510 0.04888 -0.10646 1.87578 94 3PZ -0.45091 -0.08569 0.18643 0.34577 0.72987 95 4XX -0.00807 -0.01508 -0.01801 -0.00957 0.01917 96 4YY -0.02958 0.01257 0.00861 -0.01934 -0.07579 97 4ZZ 0.01796 0.00738 0.01629 0.00857 0.02935 98 4XY 0.03139 -0.00444 0.02402 -0.00029 0.00192 99 4XZ 0.06030 0.00133 0.02099 -0.01465 0.00529 100 4YZ -0.00889 0.00507 0.01932 0.07854 -0.01886 101 12 H 1S 0.03558 0.07034 0.11980 0.27098 0.01965 102 2S 0.08839 -0.02337 -0.17892 -0.40721 -0.86571 103 13 H 1S -0.00331 0.05453 -0.03058 -0.10018 -0.08278 104 2S -0.25970 -0.23020 0.16368 0.27663 0.31721 105 14 H 1S -0.00311 -0.05420 -0.03066 -0.10093 0.08139 106 2S -0.25917 0.22981 0.16458 0.27983 -0.31296 107 15 C 1S -0.01817 -0.00263 -0.01850 -0.00350 -0.03482 108 2S -0.38401 -0.06168 0.03152 0.02429 0.22841 109 2PX 0.11723 0.20364 0.22000 -0.18354 0.05085 110 2PY 0.13966 0.27096 0.09076 -0.06872 0.21860 111 2PZ -0.22622 0.13751 -0.06721 0.00342 -0.35848 112 3S 0.84276 0.04054 -0.03275 0.22322 -0.27595 113 3PX -0.34584 -1.04510 -0.48720 0.26526 -0.43045 114 3PY -0.06787 -1.78057 -0.02441 0.35555 -1.00239 115 3PZ 0.58195 -0.96811 0.10121 -0.22927 1.10487 116 4XX 0.02494 -0.03480 -0.00077 0.00681 0.01187 117 4YY -0.07120 0.02214 0.01302 0.03896 0.02897 118 4ZZ -0.00872 -0.00027 -0.03390 -0.03760 -0.03894 119 4XY -0.01170 -0.02180 0.02676 -0.04686 -0.00489 120 4XZ -0.01223 -0.03098 0.02240 0.01019 -0.00814 121 4YZ -0.00683 -0.00650 0.01672 0.09507 0.02239 122 16 H 1S -0.11193 0.07509 -0.21526 -0.38172 -0.32950 123 2S 0.07991 -0.16130 0.20561 0.15324 1.14125 124 17 C 1S -0.01816 0.00267 -0.01839 -0.00397 0.03483 125 2S -0.38431 0.06141 0.03124 0.02743 -0.22751 126 2PX 0.11801 -0.20400 0.21931 -0.18310 -0.05367 127 2PY -0.14000 0.27101 -0.08964 0.06630 0.21967 128 2PZ -0.22582 -0.13763 -0.06667 -0.00141 0.35884 129 3S 0.84394 -0.04002 -0.03319 0.21951 0.27729 130 3PX -0.34947 1.04562 -0.48338 0.26120 0.43499 131 3PY 0.06851 -1.78052 0.01710 -0.34508 -1.00672 132 3PZ 0.57997 0.96878 0.10042 -0.21364 -1.10895 133 4XX 0.02498 0.03487 -0.00074 0.00703 -0.01183 134 4YY -0.07118 -0.02225 0.01290 0.03934 -0.02841 135 4ZZ -0.00875 0.00035 -0.03381 -0.03815 0.03856 136 4XY 0.01174 -0.02173 -0.02685 0.04690 -0.00425 137 4XZ -0.01219 0.03094 0.02250 0.01018 0.00823 138 4YZ 0.00681 -0.00629 -0.01668 -0.09534 0.02112 139 18 H 1S -0.11200 -0.07421 -0.21480 -0.38628 0.32493 140 2S 0.07891 0.16082 0.20325 0.16831 -1.13977 141 19 C 1S -0.01271 -0.00010 0.06770 -0.00114 -0.00009 142 2S -0.44489 0.00013 -0.17471 0.20108 0.00194 143 2PX -0.04101 0.00033 -0.07801 -0.33927 -0.00240 144 2PY -0.00001 0.05307 0.00021 -0.00028 0.06309 145 2PZ 0.05159 0.00077 -0.33360 -0.35033 -0.00204 146 3S 0.94926 0.00015 0.08056 -0.25113 -0.00271 147 3PX -0.21001 -0.00145 0.50218 1.09844 0.00724 148 3PY 0.00021 -0.07035 -0.00055 0.00063 -0.13015 149 3PZ -0.04779 -0.00139 0.78854 0.60823 0.00349 150 4XX 0.01477 -0.00010 0.12441 -0.06837 -0.00064 151 4YY -0.02146 0.00002 -0.03686 0.09615 0.00070 152 4ZZ -0.04626 -0.00003 -0.02158 0.02314 0.00022 153 4XY -0.00003 -0.00574 -0.00002 -0.00005 0.00802 154 4XZ -0.04924 -0.00008 0.02610 0.01977 0.00012 155 4YZ 0.00001 -0.01060 -0.00004 0.00000 0.00094 156 20 H 1S -0.23569 -0.00065 0.25231 0.12569 0.00058 157 2S 0.04153 0.00110 -0.53262 -0.56747 -0.00335 158 21 H 1S -0.15791 -0.00096 0.75627 -0.22774 -0.00257 159 2S -0.39123 -0.00052 -0.15927 1.08025 0.00819 160 22 O 1S 0.01498 -0.00066 -0.00095 0.00853 -0.00309 161 2S -0.15531 0.08189 0.18292 -0.03169 0.02359 162 2PX 0.13995 0.01296 -0.22336 -0.01116 -0.00286 163 2PY 0.09049 -0.03724 0.01105 0.20952 0.01693 164 2PZ 0.05657 0.04532 0.07621 -0.00273 -0.04976 165 3S -0.33664 -0.10128 -0.43314 -0.00185 0.09606 166 3PX -0.26454 -0.06116 -0.00065 -0.08565 0.09139 167 3PY -0.27034 0.15601 -0.00684 -0.18111 0.07928 168 3PZ -0.03083 -0.10554 -0.10041 -0.06671 0.08251 169 4XX -0.09155 0.00375 0.00838 0.02701 0.01045 170 4YY -0.04263 0.04143 0.08253 -0.04880 0.02059 171 4ZZ -0.01341 0.02706 0.06446 -0.00459 -0.01056 172 4XY 0.01979 0.03109 0.00875 -0.04373 0.01482 173 4XZ 0.02801 -0.03231 0.00926 -0.03365 0.01669 174 4YZ -0.01382 -0.00164 0.00782 0.00933 -0.00121 175 23 O 1S 0.01496 0.00067 -0.00094 0.00849 0.00318 176 2S -0.15516 -0.08246 0.18267 -0.03150 -0.02425 177 2PX 0.13978 -0.01221 -0.22331 -0.01118 0.00322 178 2PY -0.09029 -0.03698 -0.01117 -0.20977 0.01439 179 2PZ 0.05621 -0.04533 0.07621 -0.00350 0.04940 180 3S -0.33590 0.10216 -0.43330 -0.00047 -0.09469 181 3PX -0.26410 0.06097 -0.00100 -0.08437 -0.09237 182 3PY 0.27002 0.15595 0.00752 0.18035 0.08126 183 3PZ -0.03099 0.10580 -0.10031 -0.06545 -0.08299 184 4XX -0.09142 -0.00388 0.00835 0.02714 -0.01002 185 4YY -0.04258 -0.04162 0.08240 -0.04859 -0.02139 186 4ZZ -0.01341 -0.02722 0.06439 -0.00477 0.01038 187 4XY -0.01985 0.03103 -0.00861 0.04359 0.01548 188 4XZ 0.02795 0.03230 0.00933 -0.03336 -0.01718 189 4YZ 0.01385 -0.00163 -0.00782 -0.00934 -0.00133 91 92 93 94 95 V V V V V Eigenvalues -- 0.84076 0.84228 0.85030 0.85277 0.85970 1 1 C 1S 0.00362 0.00849 0.00044 0.00498 0.01087 2 2S 0.00453 -0.04806 0.02220 0.02710 -0.45795 3 2PX 0.16557 -0.20082 0.24097 -0.13928 -0.05828 4 2PY -0.00487 -0.11761 -0.05549 -0.01967 0.12865 5 2PZ 0.42964 0.00524 0.31857 -0.28136 0.17779 6 3S 0.04572 0.36760 -0.03456 -0.33603 0.72424 7 3PX -0.47405 0.87201 -0.69846 0.29488 0.51839 8 3PY 0.11726 0.96179 0.08334 0.15602 -0.38283 9 3PZ -0.70425 0.03733 -0.99271 0.47993 -0.32594 10 4XX -0.03659 -0.00700 -0.00445 0.03090 0.00386 11 4YY -0.00680 0.01056 0.00682 -0.01618 -0.06302 12 4ZZ 0.05250 0.00953 0.00173 -0.01351 -0.00797 13 4XY 0.04187 -0.01615 0.02578 -0.03506 -0.07885 14 4XZ -0.02390 -0.02367 -0.00115 0.05353 0.00624 15 4YZ 0.04231 0.01440 -0.00125 -0.04187 0.08600 16 2 C 1S 0.01073 0.02180 -0.02612 -0.00494 -0.01563 17 2S 0.03402 -0.10495 0.27683 0.03368 -0.01057 18 2PX 0.00552 -0.03754 0.06561 -0.04489 -0.02747 19 2PY 0.18835 0.42551 -0.32605 -0.00736 -0.37442 20 2PZ -0.03621 0.24559 0.11411 0.12057 0.17977 21 3S -0.14556 -0.99268 -0.57196 0.12766 -0.12315 22 3PX 0.07005 0.49692 -0.32849 0.08234 -0.00034 23 3PY -0.69488 -1.85276 0.62481 0.23985 1.12236 24 3PZ 0.24374 -2.13044 -0.29395 -0.63121 -0.67416 25 4XX 0.01733 0.01858 0.04250 -0.01872 -0.05027 26 4YY -0.01952 0.03707 -0.08168 -0.01162 0.02468 27 4ZZ 0.00652 -0.08368 0.05195 0.03179 0.01069 28 4XY -0.00403 0.00527 -0.00339 -0.01200 0.02385 29 4XZ 0.00549 -0.00478 0.01318 0.00972 0.02145 30 4YZ 0.01906 -0.04555 -0.02562 -0.03061 -0.03844 31 3 C 1S 0.01028 -0.02200 0.02616 -0.00515 -0.01527 32 2S 0.03631 0.10432 -0.27619 0.03622 -0.01480 33 2PX 0.00642 0.03736 -0.06595 -0.04415 -0.02802 34 2PY -0.18021 0.42942 -0.32829 0.01030 0.36938 35 2PZ -0.04028 -0.24465 -0.11457 0.12104 0.17884 36 3S -0.12869 0.99524 0.57451 0.12251 -0.11538 37 3PX 0.05987 -0.49706 0.32869 0.07864 0.00652 38 3PY 0.66037 -1.86680 0.62912 -0.24511 -1.11110 39 3PZ 0.27926 2.12486 0.29424 -0.62922 -0.67049 40 4XX 0.01709 -0.01903 -0.04217 -0.01840 -0.05091 41 4YY -0.02030 -0.03664 0.08129 -0.01237 0.02584 42 4ZZ 0.00803 0.08362 -0.05173 0.03238 0.00995 43 4XY 0.00413 0.00515 -0.00298 0.01197 -0.02393 44 4XZ 0.00551 0.00466 -0.01330 0.00996 0.02133 45 4YZ -0.01988 -0.04508 -0.02573 0.03080 0.03832 46 4 C 1S 0.00347 -0.00849 -0.00051 0.00498 0.01085 47 2S 0.00550 0.04770 -0.01827 0.02711 -0.45857 48 2PX 0.16887 0.19787 -0.24206 -0.13623 -0.05987 49 2PY 0.00326 -0.11802 -0.05453 0.01950 -0.12933 50 2PZ 0.42821 -0.01173 -0.32285 -0.27685 0.17820 51 3S 0.03906 -0.36821 0.02591 -0.33542 0.72582 52 3PX -0.48783 -0.86260 0.69788 0.28421 0.52339 53 3PY -0.10060 0.96421 0.08027 -0.15514 0.38254 54 3PZ -0.70063 -0.02708 1.00004 0.46672 -0.32835 55 4XX -0.03644 0.00771 0.00466 0.03083 0.00397 56 4YY -0.00704 -0.01049 -0.00638 -0.01610 -0.06321 57 4ZZ 0.05240 -0.01048 -0.00186 -0.01354 -0.00802 58 4XY -0.04222 -0.01529 0.02537 0.03488 0.07921 59 4XZ -0.02338 0.02408 0.00160 0.05337 0.00622 60 4YZ -0.04195 0.01483 -0.00014 0.04183 -0.08608 61 5 H 1S -0.18018 -0.01793 -0.05165 0.32859 0.08681 62 2S 0.72100 -0.18620 0.75446 -0.55264 -0.44736 63 6 H 1S 0.25114 0.01509 0.03445 -0.13213 0.24255 64 2S -0.63202 -0.02728 -0.51370 0.52650 -0.71999 65 7 H 1S -0.17974 0.02105 0.05366 0.32765 0.08726 66 2S 0.72197 0.17355 -0.75625 -0.54218 -0.45112 67 8 H 1S 0.25054 -0.01834 -0.03799 -0.13101 0.24216 68 2S -0.62956 0.03586 0.52508 0.51897 -0.72104 69 9 C 1S -0.02191 -0.02104 -0.02552 0.00409 -0.01321 70 2S 0.29823 -0.13454 0.24608 -0.14955 -0.21427 71 2PX 0.03052 -0.06337 -0.01433 -0.02794 -0.12304 72 2PY -0.24561 -0.00088 -0.02623 0.12609 0.09823 73 2PZ 0.19363 0.55270 0.40172 -0.05108 0.08286 74 3S -0.81081 1.80200 -0.11810 0.67462 0.81352 75 3PX 0.01453 0.31483 0.20974 -0.01987 0.13121 76 3PY 0.75741 -0.22142 0.40356 -0.49605 -0.65467 77 3PZ -0.69254 -3.28236 -1.14047 0.10720 -0.00916 78 4XX 0.01404 0.00361 0.01915 0.00826 0.00686 79 4YY 0.00485 -0.00528 0.01832 0.00235 0.00492 80 4ZZ 0.00600 0.01751 -0.00393 -0.02486 -0.05987 81 4XY -0.00870 -0.00064 -0.00167 -0.00981 -0.01614 82 4XZ 0.01715 0.00813 0.00778 -0.00904 -0.01539 83 4YZ 0.05888 -0.00163 0.04064 0.03545 0.05167 84 10 H 1S -0.14919 -0.18567 -0.26465 -0.10056 -0.24741 85 2S 0.97047 1.28102 0.95701 -0.20860 -0.12961 86 11 C 1S -0.02153 0.02140 0.02570 0.00388 -0.01309 87 2S 0.30065 0.12905 -0.24592 -0.14696 -0.21602 88 2PX 0.03114 0.06267 0.01553 -0.02766 -0.12264 89 2PY 0.24539 -0.00559 -0.02681 -0.12492 -0.09996 90 2PZ 0.18391 -0.55607 -0.40333 -0.04777 0.07956 91 3S -0.84357 -1.78590 0.11751 0.67391 0.81294 92 3PX 0.01022 -0.31481 -0.21153 -0.01877 0.12905 93 3PY -0.75940 -0.20591 0.40316 0.48757 0.66126 94 3PZ -0.63454 3.29466 1.14299 0.09919 -0.00021 95 4XX 0.01400 -0.00388 -0.01921 0.00841 0.00678 96 4YY 0.00489 0.00525 -0.01835 0.00270 0.00442 97 4ZZ 0.00571 -0.01772 0.00424 -0.02495 -0.05970 98 4XY 0.00869 -0.00072 -0.00179 0.00981 0.01612 99 4XZ 0.01702 -0.00832 -0.00778 -0.00902 -0.01536 100 4YZ -0.05895 -0.00070 0.04090 -0.03581 -0.05121 101 12 H 1S -0.14602 0.18762 0.26644 -0.10296 -0.24544 102 2S 0.94749 -1.29855 -0.95948 -0.19937 -0.13837 103 13 H 1S 0.01966 -0.21647 0.31357 -0.00627 -0.09747 104 2S -0.32215 1.08662 -0.90023 0.17427 0.63202 105 14 H 1S 0.02406 0.21613 -0.31341 -0.00343 -0.10205 106 2S -0.34298 -1.07964 0.89863 0.16628 0.64638 107 15 C 1S 0.00895 0.00421 -0.00024 0.00471 0.00233 108 2S -0.25715 0.08857 -0.08933 0.05117 -0.20635 109 2PX 0.08785 -0.11695 -0.03864 0.13907 -0.12571 110 2PY -0.09059 -0.06654 -0.23280 0.03565 -0.05640 111 2PZ 0.20115 0.05260 0.00707 0.09072 0.27688 112 3S 0.76669 -0.75193 0.15082 -0.20570 0.16052 113 3PX -0.09161 0.66718 0.50914 -0.35516 -0.13072 114 3PY 0.23534 0.86276 0.70922 -0.06428 0.29652 115 3PZ -0.30857 -0.49802 0.27214 -0.19582 -0.64704 116 4XX -0.00837 0.01569 -0.02193 0.01080 0.00647 117 4YY -0.02755 -0.00480 -0.01889 -0.01023 -0.00897 118 4ZZ 0.02693 -0.02970 0.02521 0.01222 -0.04054 119 4XY 0.02241 0.02244 -0.01012 0.00977 -0.01401 120 4XZ -0.01036 -0.01105 0.00539 0.00466 0.00479 121 4YZ -0.02438 0.01646 -0.02355 -0.02494 -0.05387 122 16 H 1S 0.14196 -0.05179 0.19133 0.06243 0.03610 123 2S -0.53913 -0.14941 -0.24072 -0.17302 -0.53250 124 17 C 1S 0.00886 -0.00438 0.00030 0.00472 0.00245 125 2S -0.25877 -0.08389 0.09141 0.05003 -0.20609 126 2PX 0.08999 0.11487 0.04090 0.13878 -0.12565 127 2PY 0.08929 -0.06838 -0.23336 -0.03326 0.05466 128 2PZ 0.20015 -0.05641 -0.00799 0.09118 0.27801 129 3S 0.78155 0.73753 -0.15409 -0.20469 0.15726 130 3PX -0.10390 -0.66552 -0.51123 -0.35111 -0.13448 131 3PY -0.22076 0.86677 0.71187 0.05788 -0.29025 132 3PZ -0.29918 0.50415 -0.27030 -0.19435 -0.65505 133 4XX -0.00851 -0.01538 0.02187 0.01043 0.00639 134 4YY -0.02748 0.00527 0.01885 -0.01044 -0.00885 135 4ZZ 0.02741 0.02908 -0.02463 0.01258 -0.04057 136 4XY -0.02198 0.02291 -0.01027 -0.00966 0.01380 137 4XZ -0.01014 0.01119 -0.00538 0.00470 0.00473 138 4YZ 0.02465 0.01612 -0.02378 0.02523 0.05365 139 18 H 1S 0.14244 0.04893 -0.19053 0.06500 0.03604 140 2S -0.53637 0.15985 0.24196 -0.17657 -0.53431 141 19 C 1S 0.00691 -0.00009 -0.00004 -0.00739 -0.00595 142 2S -0.10665 0.00083 0.00079 0.21940 0.16813 143 2PX -0.26802 0.00254 -0.00308 -0.59627 -0.02078 144 2PY -0.00019 -0.02509 -0.02283 0.00030 -0.00002 145 2PZ -0.33837 0.00335 -0.00255 -0.44571 0.06332 146 3S 0.10785 -0.00068 -0.00183 -0.57532 -0.42564 147 3PX 0.49996 -0.00461 0.00519 1.23021 0.32875 148 3PY 0.00091 0.09490 0.05206 -0.00080 -0.00030 149 3PZ 0.80182 -0.00788 0.00568 1.18455 0.04165 150 4XX -0.04652 0.00049 -0.00075 -0.08947 0.04480 151 4YY -0.04141 0.00042 -0.00006 -0.00171 0.02746 152 4ZZ 0.07236 -0.00081 0.00081 0.09276 -0.06683 153 4XY -0.00008 -0.00641 -0.00482 0.00004 0.00001 154 4XZ -0.01822 0.00018 -0.00010 -0.01760 0.00421 155 4YZ -0.00019 -0.01917 -0.00380 -0.00002 -0.00003 156 20 H 1S 0.31846 -0.00343 0.00265 0.28531 -0.27378 157 2S -0.88090 0.00890 -0.00688 -1.09155 0.34211 158 21 H 1S -0.18489 0.00183 -0.00370 -0.48008 0.19645 159 2S 0.60185 -0.00597 0.00797 1.52525 0.13138 160 22 O 1S -0.00242 0.00164 0.00131 -0.00134 0.00184 161 2S 0.01424 0.02927 -0.03615 0.03600 0.00034 162 2PX 0.02538 0.00963 0.03262 0.09941 -0.05693 163 2PY -0.04399 -0.04657 -0.00914 -0.10203 -0.05113 164 2PZ 0.04767 -0.04335 0.08977 0.07618 0.01568 165 3S -0.06944 -0.29527 0.03045 -0.03778 0.00139 166 3PX -0.12883 -0.10760 -0.02867 -0.22601 0.01046 167 3PY 0.09217 -0.03212 -0.06278 0.10266 0.08798 168 3PZ -0.04883 0.07141 -0.01798 -0.13066 0.05292 169 4XX -0.00611 -0.00371 -0.00957 0.01700 -0.01300 170 4YY 0.03501 -0.00341 -0.02653 0.02224 0.00064 171 4ZZ -0.02459 0.02643 0.00325 -0.00709 0.02577 172 4XY -0.00936 -0.01084 -0.00139 -0.02483 0.01636 173 4XZ 0.02476 0.01711 -0.00891 -0.00140 -0.02503 174 4YZ -0.02166 0.01202 0.00319 -0.02318 0.01651 175 23 O 1S -0.00247 -0.00157 -0.00135 -0.00131 0.00188 176 2S 0.01398 -0.02972 0.03645 0.03532 0.00011 177 2PX 0.02517 -0.00992 -0.03103 0.09970 -0.05713 178 2PY 0.04333 -0.04742 -0.00866 0.10187 0.05071 179 2PZ 0.04823 0.04255 -0.08939 0.07718 0.01537 180 3S -0.06403 0.29620 -0.03027 -0.03692 0.00079 181 3PX -0.12640 0.10958 0.02649 -0.22653 0.00957 182 3PY -0.09288 -0.03009 -0.06307 -0.10179 -0.08811 183 3PZ -0.05016 -0.07056 0.01655 -0.13099 0.05267 184 4XX -0.00589 0.00375 0.00992 0.01682 -0.01314 185 4YY 0.03511 0.00265 0.02666 0.02189 0.00073 186 4ZZ -0.02503 -0.02591 -0.00360 -0.00711 0.02567 187 4XY 0.00913 -0.01111 -0.00091 0.02488 -0.01627 188 4XZ 0.02444 -0.01765 0.00910 -0.00149 -0.02497 189 4YZ 0.02191 0.01157 0.00358 0.02317 -0.01653 96 97 98 99 100 V V V V V Eigenvalues -- 0.86770 0.88539 0.89105 0.90076 0.91517 1 1 C 1S 0.00958 -0.01759 -0.00068 0.00197 -0.00371 2 2S -0.06626 -0.19073 0.14047 -0.35342 0.15282 3 2PX -0.18369 0.02755 -0.02556 -0.27045 0.13607 4 2PY -0.04974 -0.07621 -0.08196 0.12790 -0.16551 5 2PZ -0.48742 -0.23016 -0.23688 -0.17310 0.13595 6 3S -0.06922 0.44606 0.05324 0.94081 -0.48818 7 3PX 0.53641 -0.07294 0.08538 0.35775 0.18841 8 3PY 0.12251 -0.06349 0.36768 -0.28783 0.82536 9 3PZ 1.46827 0.27590 0.67229 0.08140 0.00488 10 4XX 0.00219 -0.01614 0.00044 -0.00083 -0.06392 11 4YY 0.00034 -0.00293 0.01604 -0.03420 0.02210 12 4ZZ -0.00560 -0.02251 0.01654 -0.01646 0.05888 13 4XY 0.00606 0.00796 0.01835 -0.07120 0.03212 14 4XZ 0.04566 0.00224 -0.05095 -0.00809 -0.05069 15 4YZ -0.02110 -0.07953 -0.01496 -0.04137 0.01893 16 2 C 1S -0.02062 -0.00360 -0.00128 0.00445 -0.00568 17 2S 0.26304 -0.01477 0.14103 -0.20119 0.12241 18 2PX -0.10063 -0.06885 0.06878 -0.02051 -0.01723 19 2PY -0.27618 -0.07553 -0.02082 0.12912 -0.17418 20 2PZ 0.04800 -0.06747 -0.16318 -0.12179 0.24089 21 3S -0.58227 -0.16431 -0.79011 0.16267 -0.46057 22 3PX -0.13590 -0.00231 0.05652 0.06524 0.13259 23 3PY 0.75953 -0.02845 -0.57788 -0.59359 0.32227 24 3PZ -0.62712 0.59060 0.34397 0.47036 -1.88840 25 4XX 0.02714 0.03876 0.05388 -0.01291 0.08104 26 4YY -0.04199 -0.01937 -0.06446 0.02378 -0.02847 27 4ZZ 0.02587 -0.02999 0.01077 -0.04488 -0.05263 28 4XY -0.02627 -0.00296 0.01799 0.01468 -0.00607 29 4XZ 0.00932 0.00718 -0.01200 0.01730 0.00662 30 4YZ -0.01455 0.03744 0.00682 -0.00213 0.05351 31 3 C 1S 0.02075 -0.00368 0.00132 0.00442 0.00570 32 2S -0.26369 -0.01333 -0.14136 -0.20068 -0.12220 33 2PX 0.10056 -0.06816 -0.06939 -0.02100 0.01675 34 2PY -0.27921 0.07694 -0.02191 -0.12862 -0.17464 35 2PZ -0.04934 -0.06813 0.16229 -0.12216 -0.24122 36 3S 0.58285 -0.16849 0.78981 0.16130 0.46061 37 3PX 0.13692 -0.00479 -0.05517 0.06567 -0.13082 38 3PY 0.76993 0.02778 -0.57318 0.59301 0.32383 39 3PZ 0.63270 0.59249 -0.33856 0.47141 1.89072 40 4XX -0.02688 0.03918 -0.05359 -0.01283 -0.08087 41 4YY 0.04197 -0.01995 0.06430 0.02362 0.02838 42 4ZZ -0.02616 -0.02979 -0.01098 -0.04479 0.05260 43 4XY -0.02623 0.00287 0.01801 -0.01459 -0.00603 44 4XZ -0.00937 0.00713 0.01208 0.01726 -0.00659 45 4YZ -0.01481 -0.03759 0.00654 0.00214 0.05339 46 4 C 1S -0.00964 -0.01761 0.00057 0.00196 0.00368 47 2S 0.06753 -0.18977 -0.14055 -0.35309 -0.15179 48 2PX 0.18430 0.02804 0.02563 -0.27099 -0.13598 49 2PY -0.04893 0.07651 -0.08121 -0.12789 -0.16529 50 2PZ 0.48713 -0.23116 0.23505 -0.17475 -0.13591 51 3S 0.06860 0.44567 -0.05270 0.94028 0.48634 52 3PX -0.54048 -0.07492 -0.08702 0.35818 -0.18902 53 3PY 0.11978 0.06279 0.36627 0.28725 0.82480 54 3PZ -1.46813 0.27951 -0.67030 0.08617 -0.00550 55 4XX -0.00240 -0.01621 -0.00047 -0.00075 0.06397 56 4YY -0.00017 -0.00273 -0.01595 -0.03409 -0.02191 57 4ZZ 0.00584 -0.02246 -0.01671 -0.01662 -0.05897 58 4XY 0.00566 -0.00814 0.01824 0.07120 0.03203 59 4XZ -0.04585 0.00193 0.05094 -0.00804 0.05051 60 4YZ -0.02070 0.07960 -0.01430 0.04148 0.01905 61 5 H 1S 0.25350 -0.06491 -0.16009 0.25673 -0.31758 62 2S -0.88203 -0.21772 0.02429 -0.71482 0.62882 63 6 H 1S -0.07252 -0.36005 -0.01896 -0.11628 0.17347 64 2S 0.92915 0.39384 0.45180 -0.10414 -0.03162 65 7 H 1S -0.25425 -0.06613 0.16001 0.25747 0.31698 66 2S 0.88470 -0.21579 -0.02505 -0.71732 -0.62778 67 8 H 1S 0.07167 -0.35990 0.01637 -0.11711 -0.17425 68 2S -0.92785 0.39610 -0.44790 -0.09964 0.03283 69 9 C 1S -0.00602 0.00227 0.01717 -0.01530 0.00153 70 2S 0.04374 -0.11495 -0.18799 0.24118 -0.46998 71 2PX -0.07768 -0.02551 0.00260 -0.04395 -0.00282 72 2PY -0.04243 -0.06708 -0.60640 -0.26960 0.22629 73 2PZ 0.20322 -0.00037 0.07554 0.42555 -0.13041 74 3S -0.04897 -0.33713 1.88763 -1.12242 1.25628 75 3PX -0.00593 -0.10545 0.08209 0.05142 0.11125 76 3PY -0.15391 0.43202 2.27610 0.83167 -1.41151 77 3PZ -0.78401 -0.00722 -0.56395 -0.86115 -0.56568 78 4XX 0.00988 0.00056 -0.02142 0.06806 -0.04008 79 4YY 0.01180 -0.03060 0.11659 -0.00668 -0.05026 80 4ZZ -0.00942 0.01487 -0.05029 -0.02155 0.01545 81 4XY -0.00541 0.02276 0.00078 -0.00666 0.00190 82 4XZ -0.01785 -0.06138 0.01017 -0.01307 0.00253 83 4YZ 0.02156 -0.04879 0.00637 0.03458 -0.01367 84 10 H 1S -0.09143 0.22186 -0.02587 -0.23037 0.28238 85 2S 0.42692 -0.03928 0.82404 1.20345 -0.74945 86 11 C 1S 0.00601 0.00240 -0.01715 -0.01525 -0.00151 87 2S -0.04186 -0.11647 0.18827 0.24077 0.47040 88 2PX 0.07802 -0.02545 -0.00265 -0.04412 0.00302 89 2PY -0.04080 0.07028 -0.60545 0.27085 0.22657 90 2PZ -0.20210 -0.00064 -0.07510 0.42551 0.13021 91 3S 0.04085 -0.32666 -1.89280 -1.11951 -1.25860 92 3PX 0.00550 -0.10463 -0.08282 0.05110 -0.11206 93 3PY -0.16109 -0.44397 2.27100 -0.83600 -1.41329 94 3PZ 0.78012 -0.00714 0.56213 -0.86094 0.56584 95 4XX -0.00972 0.00035 0.02152 0.06804 0.04005 96 4YY -0.01188 -0.02994 -0.11677 -0.00646 0.05023 97 4ZZ 0.00969 0.01458 0.05046 -0.02166 -0.01534 98 4XY -0.00548 -0.02279 0.00064 0.00665 0.00191 99 4XZ 0.01787 -0.06132 -0.01058 -0.01309 -0.00263 100 4YZ 0.02171 0.04875 0.00667 -0.03461 -0.01354 101 12 H 1S 0.09206 0.22236 0.02722 -0.23039 -0.28160 102 2S -0.42141 -0.03701 -0.82189 1.20453 0.74969 103 13 H 1S 0.22116 -0.18879 0.13936 0.11667 0.14020 104 2S -0.81893 0.13627 -0.14789 -0.57743 -0.51093 105 14 H 1S -0.22002 -0.18702 -0.13972 0.11723 -0.14030 106 2S 0.81200 0.13185 0.14545 -0.57901 0.51044 107 15 C 1S -0.01916 0.00174 0.00296 -0.01017 -0.00765 108 2S 0.19608 -0.55363 -0.14387 -0.00823 0.08265 109 2PX -0.02436 0.03367 0.02026 -0.00096 -0.06581 110 2PY 0.10865 -0.19957 -0.05021 -0.04935 -0.05318 111 2PZ -0.34290 0.40754 0.40120 -0.05592 -0.03718 112 3S -0.08046 1.43301 0.01872 0.27083 0.06034 113 3PX 0.24508 0.09388 -0.51849 0.23170 0.89868 114 3PY -0.36476 0.50257 0.45656 0.10907 0.55357 115 3PZ 1.20397 -0.81246 -1.28352 -0.00734 -0.04129 116 4XX 0.03689 -0.07163 0.00965 -0.03090 0.05934 117 4YY 0.01681 -0.04248 -0.01471 0.02935 -0.00105 118 4ZZ -0.03103 0.03639 -0.02069 -0.01317 -0.05241 119 4XY -0.00931 0.02818 -0.01237 -0.03447 -0.00846 120 4XZ -0.01108 0.00280 -0.00854 0.03126 0.00765 121 4YZ 0.01433 -0.01631 -0.02717 0.05639 0.01028 122 16 H 1S -0.30236 0.29877 0.03700 -0.23843 -0.23958 123 2S 1.06850 -1.19025 -0.91074 0.15533 0.14374 124 17 C 1S 0.01912 0.00172 -0.00297 -0.01021 0.00765 125 2S -0.19591 -0.55440 0.14097 -0.00747 -0.08353 126 2PX 0.02462 0.03371 -0.01962 -0.00100 0.06591 127 2PY 0.10876 0.20020 -0.04902 0.04904 -0.05288 128 2PZ 0.34186 0.40933 -0.39941 -0.05630 0.03773 129 3S 0.08288 1.43436 -0.00934 0.26847 -0.05690 130 3PX -0.24291 0.09250 0.51947 0.23170 -0.89805 131 3PY -0.36406 -0.50653 0.45371 -0.10831 0.55281 132 3PZ -1.20104 -0.81708 1.28060 -0.00630 0.04073 133 4XX -0.03702 -0.07152 -0.01004 -0.03082 -0.05941 134 4YY -0.01675 -0.04259 0.01452 0.02941 0.00093 135 4ZZ 0.03120 0.03626 0.02093 -0.01331 0.05254 136 4XY -0.00933 -0.02805 -0.01260 0.03449 -0.00859 137 4XZ 0.01108 0.00280 0.00856 0.03123 -0.00775 138 4YZ 0.01387 0.01648 -0.02729 -0.05640 0.01021 139 18 H 1S 0.30166 0.29870 -0.03580 -0.23938 0.24015 140 2S -1.06612 -1.19438 0.90523 0.15750 -0.14545 141 19 C 1S 0.00005 0.00594 0.00003 0.01823 -0.00001 142 2S -0.00062 -0.15989 -0.00097 0.05244 -0.00057 143 2PX 0.00063 0.13219 0.00028 0.12271 0.00013 144 2PY 0.04246 0.00001 -0.00804 -0.00003 0.02918 145 2PZ 0.00005 -0.02245 -0.00040 -0.02126 -0.00002 146 3S 0.00166 0.35837 0.00224 0.05367 0.00140 147 3PX -0.00181 -0.25848 -0.00080 -0.15638 -0.00028 148 3PY -0.12426 0.00017 -0.04732 0.00013 0.01364 149 3PZ -0.00090 0.09066 0.00079 -0.14372 -0.00005 150 4XX -0.00003 0.00676 -0.00003 -0.00233 0.00001 151 4YY -0.00003 -0.03875 -0.00015 0.04644 -0.00003 152 4ZZ 0.00012 0.02128 0.00014 0.01040 -0.00004 153 4XY 0.00360 -0.00002 -0.00001 0.00001 0.00561 154 4XZ 0.00000 -0.02826 -0.00009 0.00850 -0.00003 155 4YZ -0.01476 0.00003 -0.01004 0.00001 -0.05834 156 20 H 1S 0.00070 0.07629 0.00068 0.09358 0.00002 157 2S -0.00025 -0.19785 -0.00168 0.06823 -0.00035 158 21 H 1S 0.00010 0.14080 0.00021 0.09219 0.00001 159 2S -0.00164 -0.29574 -0.00092 -0.15812 -0.00059 160 22 O 1S -0.00530 -0.00809 -0.00289 0.00094 -0.00320 161 2S 0.09337 -0.02259 0.03921 0.03303 0.14545 162 2PX 0.03241 -0.07907 -0.08060 -0.05400 -0.08376 163 2PY -0.04387 0.01473 -0.02991 0.14671 -0.16032 164 2PZ -0.00907 -0.03674 -0.16247 0.04527 -0.19903 165 3S -0.10261 0.06168 -0.00449 -0.02324 -0.41771 166 3PX 0.08298 0.13390 0.09591 0.11567 0.06001 167 3PY 0.07119 0.08431 0.01108 -0.12181 0.15021 168 3PZ 0.09765 0.11769 -0.02637 -0.06409 0.27455 169 4XX 0.02036 -0.03336 0.01482 0.01966 0.03526 170 4YY 0.02794 0.02560 0.00919 -0.00856 0.02373 171 4ZZ 0.01912 -0.03198 0.01201 0.01259 0.06235 172 4XY 0.01846 0.00023 -0.01027 -0.03079 0.00465 173 4XZ 0.00585 0.03593 0.00488 -0.00645 0.01592 174 4YZ 0.00562 -0.01462 -0.01217 0.01917 0.00541 175 23 O 1S 0.00530 -0.00812 0.00283 0.00094 0.00319 176 2S -0.09332 -0.02225 -0.03952 0.03321 -0.14572 177 2PX -0.03253 -0.07959 0.08033 -0.05393 0.08401 178 2PY -0.04463 -0.01438 -0.03038 -0.14675 -0.16069 179 2PZ 0.00898 -0.03776 0.16235 0.04508 0.19877 180 3S 0.10238 0.06177 0.00499 -0.02378 0.41776 181 3PX -0.08254 0.13479 -0.09531 0.11562 -0.06018 182 3PY 0.07198 -0.08450 0.01104 0.12187 0.15072 183 3PZ -0.09772 0.11782 0.02669 -0.06385 -0.27428 184 4XX -0.02030 -0.03318 -0.01507 0.01966 -0.03539 185 4YY -0.02793 0.02564 -0.00908 -0.00846 -0.02377 186 4ZZ -0.01924 -0.03189 -0.01232 0.01261 -0.06251 187 4XY 0.01856 -0.00020 -0.01025 0.03077 0.00458 188 4XZ -0.00570 0.03595 -0.00461 -0.00639 -0.01583 189 4YZ 0.00563 0.01472 -0.01203 -0.01920 0.00547 101 102 103 104 105 V V V V V Eigenvalues -- 0.93341 0.94734 0.95284 0.97224 0.98333 1 1 C 1S 0.00734 -0.00022 0.02670 0.00360 -0.01099 2 2S -0.30251 0.22421 -0.71672 -0.42808 -0.16703 3 2PX -0.28334 0.10772 -0.30008 -0.13943 0.06181 4 2PY 0.11584 -0.15094 0.25200 0.03471 0.01173 5 2PZ -0.00267 -0.18805 0.13293 0.07774 -0.03765 6 3S 0.65364 -0.58178 1.68584 1.01634 0.06046 7 3PX 0.39364 -0.09395 0.54390 0.03548 0.20078 8 3PY -0.05825 0.15301 -0.55296 -0.06737 -0.04173 9 3PZ 0.13462 0.36543 -0.10498 -0.15351 0.11454 10 4XX -0.00940 0.02883 -0.06436 -0.03177 0.00467 11 4YY -0.06353 0.02965 -0.05002 -0.07500 -0.00310 12 4ZZ 0.02513 -0.01738 0.04524 0.05294 -0.05177 13 4XY 0.00117 0.02295 -0.01581 0.00700 -0.01508 14 4XZ 0.03672 0.00495 0.02316 0.00175 0.00597 15 4YZ 0.02519 0.02675 0.01451 -0.03284 0.06881 16 2 C 1S 0.00173 0.00322 -0.00007 0.00021 -0.01741 17 2S 0.10332 0.37708 0.18207 0.21446 -0.59963 18 2PX -0.09841 -0.01204 0.04942 0.04209 0.00224 19 2PY 0.18509 -0.48018 -0.10657 -0.16092 0.08906 20 2PZ -0.02660 -0.00404 -0.00337 -0.08195 0.01887 21 3S -0.00636 -0.92857 -1.01841 -0.89888 1.26886 22 3PX 0.22665 -0.00516 -0.07492 0.08745 0.05300 23 3PY -0.36378 0.73203 0.10256 -0.23416 0.09142 24 3PZ 0.11747 -0.11504 -0.27531 0.49661 -0.21664 25 4XX -0.00553 0.01524 0.00022 0.06449 -0.09403 26 4YY -0.02723 -0.01724 0.00397 -0.05559 0.03989 27 4ZZ 0.04271 0.07132 -0.00597 0.01112 -0.04289 28 4XY 0.00740 -0.01205 0.00586 0.01559 0.00324 29 4XZ 0.01130 -0.01994 0.02760 0.01766 -0.01460 30 4YZ 0.01224 -0.01829 0.01849 0.04073 -0.03671 31 3 C 1S 0.00172 0.00323 0.00006 0.00020 -0.01742 32 2S 0.10298 0.37653 -0.18226 0.21445 -0.59976 33 2PX -0.09834 -0.01204 -0.04919 0.04232 0.00195 34 2PY -0.18525 0.47992 -0.10686 0.16088 -0.08908 35 2PZ -0.02643 -0.00402 0.00342 -0.08197 0.01876 36 3S -0.00394 -0.92542 1.01810 -0.89838 1.27022 37 3PX 0.22576 -0.00522 0.07491 0.08593 0.05489 38 3PY 0.36361 -0.73252 0.10332 0.23386 -0.09211 39 3PZ 0.11599 -0.11476 0.27557 0.49764 -0.21572 40 4XX -0.00544 0.01521 -0.00014 0.06443 -0.09408 41 4YY -0.02726 -0.01719 -0.00402 -0.05558 0.03991 42 4ZZ 0.04267 0.07132 0.00588 0.01115 -0.04287 43 4XY -0.00742 0.01201 0.00577 -0.01567 -0.00319 44 4XZ 0.01130 -0.01993 -0.02753 0.01773 -0.01461 45 4YZ -0.01220 0.01835 0.01840 -0.04074 0.03676 46 4 C 1S 0.00730 -0.00029 -0.02668 0.00365 -0.01099 47 2S -0.30126 0.22580 0.71649 -0.42946 -0.16678 48 2PX -0.28295 0.10837 0.29995 -0.13989 0.06168 49 2PY -0.11536 0.15140 0.25178 -0.03528 -0.01151 50 2PZ -0.00287 -0.18812 -0.13281 0.07836 -0.03791 51 3S 0.65067 -0.58580 -1.68502 1.01979 0.05922 52 3PX 0.39421 -0.09436 -0.54396 0.03581 0.20223 53 3PY 0.05758 -0.15368 -0.55278 0.06981 0.04113 54 3PZ 0.13538 0.36478 0.10459 -0.15447 0.11351 55 4XX -0.00928 0.02894 0.06425 -0.03185 0.00478 56 4YY -0.06348 0.02971 0.04999 -0.07507 -0.00317 57 4ZZ 0.02510 -0.01741 -0.04509 0.05297 -0.05180 58 4XY -0.00118 -0.02296 -0.01577 -0.00691 0.01508 59 4XZ 0.03663 0.00481 -0.02336 0.00187 0.00602 60 4YZ -0.02510 -0.02676 0.01457 0.03293 -0.06883 61 5 H 1S 0.20748 -0.11185 0.38299 0.16211 -0.16368 62 2S -0.57942 0.17109 -0.97020 -0.32284 -0.06859 63 6 H 1S 0.28013 -0.09157 0.53616 0.19653 -0.00310 64 2S -0.31748 0.46317 -1.09344 -0.50734 -0.02727 65 7 H 1S 0.20646 -0.11305 -0.38286 0.16282 -0.16356 66 2S -0.57823 0.17371 0.97047 -0.32464 -0.06914 67 8 H 1S 0.27928 -0.09265 -0.53597 0.19758 -0.00382 68 2S -0.31548 0.46468 1.09233 -0.51028 -0.02655 69 9 C 1S 0.00684 -0.00066 0.00344 0.00522 -0.00524 70 2S 0.06693 0.26094 -0.05934 -0.15620 -0.37066 71 2PX -0.01059 0.07420 -0.03219 0.09413 0.22079 72 2PY 0.05173 -0.14487 0.03688 -0.08337 0.16483 73 2PZ -0.22736 0.15966 0.00136 0.00756 -0.11349 74 3S 0.01743 -0.48709 0.17378 -0.13382 0.78912 75 3PX -0.04656 -0.12683 0.19347 -0.09751 -0.36130 76 3PY 0.00927 0.09138 -0.30095 0.41875 -0.56072 77 3PZ 0.29032 -0.17366 -0.42538 -0.07934 0.50931 78 4XX -0.03367 0.02316 -0.00527 0.00286 -0.00106 79 4YY 0.00754 0.02750 -0.00641 -0.03338 -0.00760 80 4ZZ 0.02941 -0.00744 0.01381 0.03295 -0.04244 81 4XY -0.01347 0.00881 0.00013 0.00457 0.03069 82 4XZ -0.01562 -0.00269 -0.00241 0.00332 -0.02117 83 4YZ -0.00215 0.06533 -0.00968 -0.03252 -0.00546 84 10 H 1S 0.13673 -0.24813 0.11114 0.17556 -0.14666 85 2S -0.26319 0.50153 -0.02922 -0.00758 -0.56055 86 11 C 1S 0.00683 -0.00068 -0.00344 0.00523 -0.00524 87 2S 0.06640 0.26106 0.05837 -0.15591 -0.37086 88 2PX -0.01065 0.07431 0.03194 0.09404 0.22070 89 2PY -0.05141 0.14483 0.03671 0.08327 -0.16472 90 2PZ -0.22728 0.15970 -0.00150 0.00750 -0.11353 91 3S 0.01949 -0.48806 -0.17233 -0.13540 0.78936 92 3PX -0.04637 -0.12722 -0.19298 -0.09698 -0.36157 93 3PY -0.00987 -0.09119 -0.30094 -0.41862 0.56015 94 3PZ 0.29028 -0.17277 0.42539 -0.07821 0.51022 95 4XX -0.03367 0.02317 0.00524 0.00288 -0.00107 96 4YY 0.00758 0.02747 0.00628 -0.03337 -0.00757 97 4ZZ 0.02931 -0.00747 -0.01377 0.03296 -0.04250 98 4XY 0.01348 -0.00882 0.00017 -0.00458 -0.03068 99 4XZ -0.01562 -0.00272 0.00246 0.00331 -0.02115 100 4YZ 0.00212 -0.06535 -0.00953 0.03251 0.00545 101 12 H 1S 0.13640 -0.24841 -0.11047 0.17547 -0.14677 102 2S -0.26308 0.50140 0.02818 -0.00780 -0.56080 103 13 H 1S 0.00167 -0.31039 0.07432 -0.38506 0.16021 104 2S -0.13930 0.96384 -0.29063 0.42582 -0.52113 105 14 H 1S 0.00150 -0.31083 -0.07445 -0.38499 0.16004 106 2S -0.13904 0.96458 0.29029 0.42581 -0.52115 107 15 C 1S 0.00297 0.00766 0.00165 -0.00816 -0.00688 108 2S 0.01185 0.12221 -0.12978 -0.11413 -0.10435 109 2PX -0.08266 -0.09285 0.02329 0.05735 -0.06767 110 2PY 0.02236 0.11924 -0.05728 0.07982 -0.03365 111 2PZ 0.09262 -0.08368 0.19739 -0.27755 -0.06848 112 3S 0.18408 -0.32623 0.33680 0.17460 -0.21687 113 3PX 0.29218 0.04979 -0.17970 0.35019 -0.00485 114 3PY -0.14507 -0.15495 0.23246 -0.06777 -0.00557 115 3PZ 0.01493 0.13230 -0.73547 0.53925 0.03538 116 4XX 0.04308 0.04268 -0.00743 -0.04663 -0.01224 117 4YY -0.03443 -0.01115 -0.01012 0.00992 0.01055 118 4ZZ 0.01538 0.01110 0.00244 0.00739 -0.04281 119 4XY 0.05049 -0.02658 -0.00689 0.08978 -0.03397 120 4XZ -0.05569 -0.00417 -0.00187 -0.01756 0.01362 121 4YZ 0.02909 -0.01914 -0.01295 0.05171 -0.04893 122 16 H 1S 0.07183 -0.00109 0.07238 -0.14321 -0.05353 123 2S 0.00268 0.16637 -0.68032 0.48156 0.06398 124 17 C 1S 0.00296 0.00765 -0.00168 -0.00816 -0.00688 125 2S 0.01189 0.12205 0.12910 -0.11460 -0.10429 126 2PX -0.08287 -0.09295 -0.02266 0.05753 -0.06757 127 2PY -0.02233 -0.11933 -0.05706 -0.07961 0.03350 128 2PZ 0.09228 -0.08404 -0.19778 -0.27742 -0.06845 129 3S 0.18480 -0.32489 -0.33563 0.17657 -0.21714 130 3PX 0.29347 0.05035 0.17932 0.34905 -0.00556 131 3PY 0.14438 0.15609 0.23161 0.06719 0.00691 132 3PZ 0.01704 0.13426 0.73603 0.53990 0.03513 133 4XX 0.04317 0.04265 0.00721 -0.04668 -0.01226 134 4YY -0.03444 -0.01113 0.01021 0.00989 0.01056 135 4ZZ 0.01536 0.01115 -0.00250 0.00749 -0.04279 136 4XY -0.05049 0.02657 -0.00716 -0.08975 0.03397 137 4XZ -0.05572 -0.00418 0.00188 -0.01761 0.01359 138 4YZ -0.02913 0.01910 -0.01294 -0.05168 0.04892 139 18 H 1S 0.07178 -0.00090 -0.07252 -0.14261 -0.05353 140 2S 0.00363 0.16747 0.68014 0.48039 0.06426 141 19 C 1S -0.02026 -0.00111 0.00000 -0.00897 0.00982 142 2S -0.87329 -0.59833 0.00124 -0.18518 -0.55420 143 2PX 0.12080 0.18601 -0.00054 0.04300 0.32881 144 2PY 0.00005 0.00001 0.01189 -0.00006 0.00002 145 2PZ -0.24176 -0.20029 0.00063 0.17526 -0.17008 146 3S 2.16859 1.58437 -0.00378 0.21259 1.63319 147 3PX 0.07587 -0.22693 -0.00011 -0.84089 -0.79604 148 3PY 0.00000 0.00002 -0.03766 0.00030 -0.00002 149 3PZ 0.24757 0.23376 -0.00054 -0.22046 0.45774 150 4XX -0.00895 -0.02011 0.00003 -0.03692 -0.06109 151 4YY -0.06804 -0.03942 -0.00001 -0.09559 -0.07323 152 4ZZ -0.02811 0.00873 0.00004 0.07431 0.09543 153 4XY 0.00001 0.00000 0.00705 0.00000 0.00003 154 4XZ 0.03521 0.03224 -0.00014 -0.05679 -0.02181 155 4YZ 0.00000 -0.00001 -0.01250 -0.00003 -0.00004 156 20 H 1S 0.15628 0.28328 -0.00059 0.10599 0.49206 157 2S -0.85316 -0.78109 0.00178 -0.03288 -1.20719 158 21 H 1S 0.15706 0.12428 -0.00062 -0.28946 0.09594 159 2S -0.63268 -0.59793 0.00128 -0.34379 -0.78143 160 22 O 1S 0.00204 0.00220 0.00011 -0.01222 -0.00281 161 2S -0.19417 -0.05079 0.04975 0.03541 -0.01369 162 2PX 0.14246 0.10440 -0.03638 -0.08967 -0.06638 163 2PY 0.18636 0.09056 -0.04905 -0.27076 -0.04151 164 2PZ -0.17343 0.04557 -0.06744 0.07379 0.23659 165 3S 0.11663 -0.01545 -0.07093 0.15170 0.07921 166 3PX -0.13137 -0.07608 0.02756 0.23325 0.18816 167 3PY -0.37144 -0.20322 0.05161 0.42373 0.09607 168 3PZ 0.08628 -0.10101 -0.01373 -0.08247 -0.28894 169 4XX -0.05064 -0.01112 0.02104 0.01235 -0.00414 170 4YY -0.06549 -0.03028 0.00926 0.05025 0.01799 171 4ZZ -0.08170 -0.02217 0.01984 -0.02791 -0.02075 172 4XY 0.05771 0.02908 -0.00095 -0.00597 -0.01749 173 4XZ 0.01812 -0.00901 -0.00482 0.04355 0.01426 174 4YZ -0.03077 -0.01082 -0.00615 -0.03466 -0.03027 175 23 O 1S 0.00203 0.00220 -0.00015 -0.01222 -0.00281 176 2S -0.19417 -0.05084 -0.04939 0.03545 -0.01370 177 2PX 0.14230 0.10440 0.03582 -0.08977 -0.06644 178 2PY -0.18623 -0.09053 -0.04785 0.27085 0.04129 179 2PZ -0.17351 0.04576 0.06770 0.07406 0.23654 180 3S 0.11665 -0.01529 0.07117 0.15219 0.07923 181 3PX -0.13096 -0.07593 -0.02696 0.23369 0.18829 182 3PY 0.37135 0.20307 0.04953 -0.42389 -0.09587 183 3PZ 0.08662 -0.10099 0.01373 -0.08299 -0.28893 184 4XX -0.05066 -0.01116 -0.02101 0.01242 -0.00419 185 4YY -0.06553 -0.03031 -0.00898 0.05021 0.01800 186 4ZZ -0.08165 -0.02213 -0.01974 -0.02786 -0.02073 187 4XY -0.05771 -0.02910 -0.00086 0.00594 0.01747 188 4XZ 0.01810 -0.00904 0.00491 0.04350 0.01424 189 4YZ 0.03077 0.01080 -0.00613 0.03471 0.03029 106 107 108 109 110 V V V V V Eigenvalues -- 1.01664 1.06265 1.10887 1.11575 1.14434 1 1 C 1S 0.00186 -0.00629 0.00357 -0.00389 0.00576 2 2S -0.08383 -0.28043 0.18953 0.20084 0.04513 3 2PX -0.03379 -0.03273 0.03986 0.06158 0.10601 4 2PY -0.07249 -0.03495 -0.01442 0.01172 -0.02083 5 2PZ 0.09405 0.16083 -0.00321 -0.05522 0.20668 6 3S 0.45218 0.80405 -0.81756 -0.28368 -0.41304 7 3PX 0.20243 0.33305 -0.21084 0.09198 -0.22953 8 3PY 0.88631 0.79230 -0.20670 -0.22094 0.20454 9 3PZ -0.50852 -0.91725 -0.24180 -0.13793 -0.53107 10 4XX 0.01889 0.02230 0.00952 0.02776 -0.06019 11 4YY 0.00889 -0.00553 0.00722 0.02390 -0.00002 12 4ZZ -0.02361 -0.05340 -0.00499 -0.02674 0.06097 13 4XY 0.02185 0.00542 -0.00833 -0.15338 -0.01505 14 4XZ 0.02275 0.06851 0.03178 -0.11201 -0.01583 15 4YZ -0.01379 -0.00939 -0.00760 0.02076 -0.09839 16 2 C 1S 0.00866 -0.01865 0.00983 -0.00954 -0.00359 17 2S 0.14683 -0.20547 0.05133 -0.22079 0.00775 18 2PX -0.01950 -0.13451 -0.09706 -0.01969 -0.00719 19 2PY -0.04710 0.10760 -0.10389 -0.05847 -0.02751 20 2PZ 0.04621 0.11247 -0.06543 -0.06209 0.08979 21 3S -1.46211 1.55128 -0.14577 0.74972 -0.05529 22 3PX 1.05250 0.56216 0.24497 -0.02747 0.09724 23 3PY -0.77659 -0.36109 0.48218 0.71207 -0.00311 24 3PZ -0.31630 0.09215 0.05826 0.53050 -0.86564 25 4XX 0.02707 -0.00818 -0.00805 -0.06302 0.07352 26 4YY -0.02804 -0.08346 0.06173 0.02682 0.00620 27 4ZZ -0.01816 0.05329 -0.01204 0.00764 -0.08362 28 4XY -0.02477 -0.04655 -0.03423 0.14336 -0.03016 29 4XZ -0.07129 -0.02246 0.00744 0.09772 0.02553 30 4YZ 0.03845 -0.04716 0.00344 -0.00929 0.03292 31 3 C 1S -0.00868 0.01861 -0.00982 -0.00954 -0.00360 32 2S -0.14753 0.20478 -0.05084 -0.22052 0.00779 33 2PX 0.01951 0.13450 0.09712 -0.01857 -0.00732 34 2PY -0.04726 0.10759 -0.10407 0.05797 0.02742 35 2PZ -0.04643 -0.11242 0.06599 -0.06250 0.08997 36 3S 1.46363 -1.55010 0.14383 0.74469 -0.05395 37 3PX -1.05287 -0.56276 -0.24470 -0.02752 0.09598 38 3PY -0.77647 -0.36005 0.48582 -0.70884 0.00238 39 3PZ 0.31799 -0.09266 -0.06281 0.53258 -0.86582 40 4XX -0.02714 0.00814 0.00836 -0.06283 0.07345 41 4YY 0.02811 0.08343 -0.06184 0.02670 0.00625 42 4ZZ 0.01806 -0.05334 0.01192 0.00740 -0.08354 43 4XY -0.02471 -0.04613 -0.03327 -0.14346 0.03011 44 4XZ 0.07127 0.02221 -0.00804 0.09749 0.02553 45 4YZ 0.03849 -0.04713 0.00340 0.00915 -0.03292 46 4 C 1S -0.00188 0.00625 -0.00355 -0.00382 0.00579 47 2S 0.08347 0.27835 -0.19110 0.20097 0.04636 48 2PX 0.03383 0.03251 -0.03994 0.06163 0.10641 49 2PY -0.07260 -0.03506 -0.01427 -0.01201 0.02102 50 2PZ -0.09407 -0.16077 0.00369 -0.05519 0.20641 51 3S -0.45123 -0.80049 0.81870 -0.28281 -0.41707 52 3PX -0.20246 -0.33263 0.21038 0.08998 -0.23204 53 3PY 0.88710 0.79294 -0.20823 0.22124 -0.20432 54 3PZ 0.50784 0.91719 0.24244 -0.13800 -0.52899 55 4XX -0.01891 -0.02250 -0.00983 0.02772 -0.06021 56 4YY -0.00889 0.00529 -0.00740 0.02391 0.00016 57 4ZZ 0.02356 0.05348 0.00523 -0.02656 0.06091 58 4XY 0.02180 0.00505 -0.00931 0.15317 0.01507 59 4XZ -0.02269 -0.06806 -0.03099 -0.11229 -0.01575 60 4YZ -0.01383 -0.00937 -0.00749 -0.02087 0.09843 61 5 H 1S 0.08447 0.16496 0.07769 -0.11637 0.14492 62 2S 0.04301 -0.13047 0.16938 0.12540 0.33903 63 6 H 1S -0.06507 -0.12397 -0.07747 -0.15410 -0.00931 64 2S -0.06890 -0.33442 0.09805 0.05480 -0.23093 65 7 H 1S -0.08461 -0.16463 -0.07701 -0.11579 0.14504 66 2S -0.04311 0.12901 -0.16984 0.12544 0.34024 67 8 H 1S 0.06482 0.12425 0.07856 -0.15374 -0.00894 68 2S 0.06880 0.33358 -0.09861 0.05493 -0.22938 69 9 C 1S 0.00879 -0.01767 0.01188 0.00125 -0.03066 70 2S 0.00893 -0.66149 0.65854 0.13975 -0.62522 71 2PX 0.02645 -0.09302 -0.10966 -0.09684 0.03800 72 2PY 0.01663 -0.16338 0.11613 -0.01730 0.01094 73 2PZ 0.00972 -0.15665 0.11552 0.08174 0.09305 74 3S 0.61215 2.81201 -2.55579 -0.76459 1.46313 75 3PX 0.00515 0.00337 0.21743 0.03884 -0.04154 76 3PY 0.07892 1.36794 -0.84218 0.12542 -0.26685 77 3PZ -0.88411 1.38623 -0.96024 0.21155 -0.46882 78 4XX -0.02069 -0.02146 -0.00503 -0.00006 0.05998 79 4YY 0.00162 0.02333 -0.01366 0.01446 -0.08208 80 4ZZ 0.04965 -0.08535 0.08067 -0.02400 -0.04232 81 4XY -0.00392 -0.02068 -0.00907 -0.02227 0.02561 82 4XZ 0.04142 0.03430 0.00269 -0.09436 0.00092 83 4YZ -0.01713 0.06146 -0.04609 -0.01278 -0.00683 84 10 H 1S 0.20886 -0.31613 0.26174 -0.05548 -0.05717 85 2S 0.16812 -0.46012 0.47515 0.12469 -0.10350 86 11 C 1S -0.00879 0.01768 -0.01190 0.00124 -0.03063 87 2S -0.00877 0.66129 -0.65960 0.13732 -0.62431 88 2PX -0.02654 0.09314 0.11044 -0.09609 0.03783 89 2PY 0.01664 -0.16350 0.11590 0.01771 -0.01103 90 2PZ -0.00965 0.15643 -0.11602 0.08130 0.09302 91 3S -0.61353 -2.81114 2.56121 -0.75527 1.45892 92 3PX -0.00503 -0.00298 -0.21810 0.03807 -0.04136 93 3PY 0.07858 1.36827 -0.84058 -0.12904 0.26875 94 3PZ 0.88446 -1.38585 0.95942 0.21372 -0.46744 95 4XX 0.02067 0.02141 0.00500 -0.00001 0.05999 96 4YY -0.00158 -0.02328 0.01357 0.01451 -0.08208 97 4ZZ -0.04968 0.08540 -0.08053 -0.02424 -0.04225 98 4XY -0.00392 -0.02084 -0.00917 0.02219 -0.02564 99 4XZ -0.04140 -0.03410 -0.00209 -0.09419 0.00087 100 4YZ -0.01705 0.06149 -0.04618 0.01276 0.00678 101 12 H 1S -0.20884 0.31607 -0.26167 -0.05585 -0.05744 102 2S -0.16805 0.45943 -0.47631 0.12318 -0.10379 103 13 H 1S 0.12837 0.16852 -0.13983 0.15964 -0.05070 104 2S -0.01985 0.10956 -0.08339 0.04882 0.06184 105 14 H 1S -0.12812 -0.16904 0.13872 0.16028 -0.05083 106 2S 0.01912 -0.10999 0.08302 0.04941 0.06196 107 15 C 1S 0.02596 0.02062 -0.00315 0.01397 0.02311 108 2S 0.50213 0.33632 -0.15700 0.11658 0.33766 109 2PX 0.12110 -0.02760 -0.03936 0.01540 0.09122 110 2PY -0.05864 -0.03633 -0.00265 -0.14910 -0.06469 111 2PZ 0.14726 -0.11341 -0.00823 0.00857 0.08546 112 3S -2.87753 -1.34310 0.53263 -0.06033 -0.37215 113 3PX -0.27355 0.41140 0.16764 0.09351 -0.86250 114 3PY 0.95878 0.63361 -0.25899 0.61761 0.04866 115 3PZ -1.68332 0.43312 0.25917 -0.40353 -0.10954 116 4XX 0.02518 0.00143 -0.02774 0.05458 0.01801 117 4YY 0.01349 0.00913 -0.00811 0.09182 0.02832 118 4ZZ -0.06395 0.03583 0.02766 -0.10515 0.05112 119 4XY -0.00395 -0.00271 -0.00002 0.13256 -0.10830 120 4XZ 0.07406 -0.04284 -0.04808 -0.06984 0.05089 121 4YZ 0.00390 0.00881 0.01327 0.00972 0.06368 122 16 H 1S -0.28452 0.07226 0.07921 -0.17693 0.06314 123 2S -0.22349 0.28462 -0.02739 -0.05232 -0.02039 124 17 C 1S -0.02597 -0.02064 0.00309 0.01397 0.02308 125 2S -0.50225 -0.33641 0.15655 0.11714 0.33714 126 2PX -0.12107 0.02761 0.03928 0.01512 0.09130 127 2PY -0.05854 -0.03678 -0.00363 0.14853 0.06469 128 2PZ -0.14717 0.11319 0.00813 0.00978 0.08507 129 3S 2.87809 1.34208 -0.53367 -0.06221 -0.36987 130 3PX 0.27331 -0.41230 -0.16948 0.09257 -0.86233 131 3PY 0.95829 0.63555 -0.25472 -0.61427 -0.04837 132 3PZ 1.68304 -0.43206 -0.25687 -0.41172 -0.10751 133 4XX -0.02518 -0.00152 0.02744 0.05505 0.01787 134 4YY -0.01349 -0.00937 0.00752 0.09185 0.02834 135 4ZZ 0.06389 -0.03558 -0.02697 -0.10572 0.05122 136 4XY -0.00379 -0.00235 0.00097 -0.13268 0.10834 137 4XZ -0.07401 0.04304 0.04862 -0.06950 0.05090 138 4YZ 0.00390 0.00896 0.01339 -0.00964 -0.06369 139 18 H 1S 0.28444 -0.07170 -0.07801 -0.17832 0.06329 140 2S 0.22309 -0.28426 0.02791 -0.05354 -0.01975 141 19 C 1S 0.00002 0.00007 0.00018 -0.05270 -0.00073 142 2S 0.00051 0.00107 0.00277 -0.79574 -0.06566 143 2PX -0.00013 0.00021 0.00063 -0.18124 0.31235 144 2PY -0.20246 -0.05891 -0.00117 -0.00036 0.00004 145 2PZ -0.00003 -0.00002 0.00002 0.00473 -0.04147 146 3S -0.00110 -0.00178 -0.00461 1.17975 0.22768 147 3PX 0.00038 -0.00030 -0.00114 0.28182 -0.64261 148 3PY 0.77374 0.11204 -0.20771 0.00015 0.00018 149 3PZ 0.00013 -0.00019 -0.00104 0.20562 -0.24544 150 4XX 0.00004 0.00006 0.00008 -0.05606 -0.15173 151 4YY 0.00007 0.00017 0.00040 -0.10606 0.05173 152 4ZZ -0.00001 0.00003 0.00015 -0.03752 0.04209 153 4XY -0.00306 -0.11333 -0.13482 -0.00069 0.00003 154 4XZ -0.00001 -0.00010 -0.00017 0.07248 0.16049 155 4YZ 0.06715 -0.05679 -0.06961 -0.00031 0.00002 156 20 H 1S -0.00017 0.00018 0.00052 -0.10988 0.28887 157 2S 0.00053 0.00052 0.00167 -0.43232 -0.25597 158 21 H 1S 0.00002 0.00012 0.00027 -0.07935 0.08197 159 2S 0.00049 0.00018 0.00026 -0.07002 -0.48555 160 22 O 1S 0.00137 -0.00148 0.00708 -0.00707 0.01810 161 2S -0.38273 -0.12893 0.03502 -0.08274 0.38515 162 2PX 0.24709 -0.21812 -0.29621 0.00953 0.15259 163 2PY 0.28736 0.10227 0.22050 -0.26969 -0.00732 164 2PZ -0.07990 -0.15256 -0.30356 -0.21838 -0.27033 165 3S 0.45844 0.09086 -0.15639 0.07626 -0.97128 166 3PX -0.71374 0.26616 0.48150 -0.00740 -0.27237 167 3PY -0.51480 -0.22843 -0.34875 0.49183 -0.01839 168 3PZ 0.07791 0.30918 0.39101 0.30885 0.58950 169 4XX -0.11438 -0.11886 -0.07368 -0.02369 0.17873 170 4YY -0.07555 -0.02657 0.06482 -0.03687 0.01508 171 4ZZ -0.17439 0.02323 0.06011 0.00238 0.13764 172 4XY 0.00620 -0.00029 0.01681 0.03399 -0.07850 173 4XZ 0.06733 -0.01119 -0.06377 0.01549 -0.05204 174 4YZ 0.01265 0.00984 -0.00837 -0.07166 -0.01883 175 23 O 1S -0.00136 0.00150 -0.00703 -0.00706 0.01811 176 2S 0.38277 0.12905 -0.03431 -0.08154 0.38522 177 2PX -0.24719 0.21812 0.29613 0.01160 0.15242 178 2PY 0.28717 0.10146 0.21864 0.27225 0.00709 179 2PZ 0.08021 0.15302 0.30453 -0.21596 -0.27050 180 3S -0.45831 -0.09093 0.15550 0.07282 -0.97099 181 3PX 0.71384 -0.26628 -0.48154 -0.01144 -0.27175 182 3PY -0.51463 -0.22704 -0.34546 -0.49625 0.01870 183 3PZ -0.07842 -0.30980 -0.39203 0.30500 0.58989 184 4XX 0.11437 0.11890 0.07394 -0.02248 0.17867 185 4YY 0.07552 0.02662 -0.06461 -0.03707 0.01518 186 4ZZ 0.17447 -0.02323 -0.06003 0.00234 0.13769 187 4XY 0.00628 -0.00019 0.01711 -0.03368 0.07846 188 4XZ -0.06737 0.01113 0.06361 0.01611 -0.05216 189 4YZ 0.01252 0.00972 -0.00876 0.07153 0.01882 111 112 113 114 115 V V V V V Eigenvalues -- 1.17301 1.19065 1.21364 1.26271 1.28300 1 1 C 1S 0.02142 -0.01134 -0.03327 -0.06380 -0.01266 2 2S 0.20294 -0.32640 -0.45442 -0.99286 -0.33713 3 2PX 0.12603 0.17861 -0.11658 0.07741 0.01529 4 2PY -0.00332 -0.10656 -0.01412 -0.06762 -0.04646 5 2PZ 0.16214 -0.03912 -0.02520 0.07510 -0.06521 6 3S -0.90856 -0.24165 2.28997 2.70411 0.79687 7 3PX -0.62449 0.00638 0.36631 -0.60523 0.11232 8 3PY 0.21302 0.32339 1.03778 -0.46527 -0.61463 9 3PZ -1.28861 -0.04158 -0.05253 -0.01172 0.19643 10 4XX 0.08866 -0.04213 -0.04194 -0.07652 -0.00136 11 4YY 0.01064 -0.02387 0.00319 -0.07710 -0.02789 12 4ZZ -0.06488 -0.00722 -0.00988 -0.01189 0.00700 13 4XY 0.02476 -0.02080 0.03498 0.04564 -0.05473 14 4XZ 0.10177 0.06271 -0.02040 -0.01186 -0.03619 15 4YZ -0.03381 0.02892 -0.03937 -0.06416 0.02140 16 2 C 1S 0.00477 -0.04178 -0.01967 0.02040 0.01514 17 2S 0.03986 -0.71521 -0.47824 0.21449 0.16974 18 2PX 0.05156 -0.09210 -0.01595 0.03520 0.00691 19 2PY -0.03321 -0.08910 0.18877 0.04158 -0.35989 20 2PZ -0.05781 0.04585 -0.11348 -0.03177 -0.06955 21 3S -0.66604 2.36550 1.18418 -0.88337 -2.36897 22 3PX 1.13869 0.16380 -0.25437 -1.09013 -0.15732 23 3PY 0.00389 0.26789 -1.64168 -0.24478 0.97490 24 3PZ 0.64132 -0.29980 0.65880 0.37200 0.05039 25 4XX 0.00064 -0.07896 0.07000 -0.01116 -0.01109 26 4YY 0.01834 -0.01319 -0.15802 -0.00722 0.07775 27 4ZZ -0.02204 0.00943 0.00840 0.04388 -0.08295 28 4XY -0.10671 -0.04561 0.01510 0.01236 0.04291 29 4XZ -0.12951 0.00794 0.03326 0.00987 0.02302 30 4YZ -0.00863 0.00087 0.05936 -0.02542 -0.03969 31 3 C 1S -0.00526 -0.04171 0.01977 0.02027 -0.01524 32 2S -0.04874 -0.71417 0.47989 0.21279 -0.17059 33 2PX -0.05234 -0.09165 0.01597 0.03512 -0.00720 34 2PY -0.03182 0.08989 0.18859 -0.04396 -0.35959 35 2PZ 0.05781 0.04551 0.11323 -0.03150 0.07000 36 3S 0.69392 2.35751 -1.18926 -0.86760 2.37315 37 3PX -1.13870 0.17553 0.25346 -1.08812 0.16326 38 3PY -0.00272 -0.27088 -1.64093 0.25273 0.97394 39 3PZ -0.63946 -0.29366 -0.65737 0.37411 -0.05527 40 4XX -0.00184 -0.07910 -0.06991 -0.01107 0.01126 41 4YY -0.01831 -0.01282 0.15803 -0.00790 -0.07767 42 4ZZ 0.02212 0.00927 -0.00830 0.04446 0.08265 43 4XY -0.10661 0.04684 0.01506 -0.01201 0.04277 44 4XZ 0.12974 0.00654 -0.03316 0.00959 -0.02285 45 4YZ -0.00854 -0.00062 0.05942 0.02526 -0.03993 46 4 C 1S -0.02160 -0.01109 0.03323 -0.06372 0.01303 47 2S -0.20697 -0.32399 0.45405 -0.99097 0.34291 48 2PX -0.12411 0.18007 0.11642 0.07740 -0.01583 49 2PY -0.00252 0.10663 -0.01414 0.06746 -0.04679 50 2PZ -0.16269 -0.03739 0.02510 0.07559 0.06446 51 3S 0.90876 -0.25334 -2.28756 2.70032 -0.81272 52 3PX 0.62536 -0.00041 -0.36724 -0.60674 -0.10812 53 3PY 0.21269 -0.32415 1.03841 0.46011 -0.61759 54 3PZ 1.28727 -0.05550 0.05219 -0.01463 -0.19454 55 4XX -0.08916 -0.04101 0.04202 -0.07641 0.00183 56 4YY -0.01096 -0.02382 -0.00325 -0.07687 0.02834 57 4ZZ 0.06482 -0.00800 0.00981 -0.01210 -0.00698 58 4XY 0.02517 0.02064 0.03487 -0.04602 -0.05413 59 4XZ -0.10122 0.06392 0.02033 -0.01146 0.03606 60 4YZ -0.03428 -0.02856 -0.03944 0.06443 0.02109 61 5 H 1S 0.36465 -0.03155 -0.14834 -0.20420 -0.16501 62 2S 0.42075 0.04427 -0.23399 -0.14958 -0.31050 63 6 H 1S -0.15870 0.00269 -0.14262 -0.23344 -0.10953 64 2S -0.08760 -0.00124 -0.13045 -0.47058 -0.22305 65 7 H 1S -0.36551 -0.02767 0.14826 -0.20273 0.16591 66 2S -0.42071 0.04884 0.23391 -0.14731 0.31082 67 8 H 1S 0.15816 0.00108 0.14238 -0.23311 0.11109 68 2S 0.08694 -0.00243 0.13037 -0.46957 0.22637 69 9 C 1S 0.01024 0.02137 0.01305 0.00480 -0.02447 70 2S 0.16513 0.39635 0.32203 0.08239 -0.59214 71 2PX -0.02616 -0.03586 -0.02119 -0.03751 -0.02436 72 2PY -0.00679 0.01642 0.05123 -0.02615 -0.07373 73 2PZ 0.00529 -0.03098 0.02512 -0.02312 0.15941 74 3S -0.68988 -0.81810 0.12488 -0.28767 1.94987 75 3PX 0.10797 -0.03851 0.07166 0.08346 0.14562 76 3PY 0.03818 -0.07154 1.57179 0.21580 0.53900 77 3PZ -0.00114 0.52774 -0.74043 -0.05908 -1.57789 78 4XX -0.01485 -0.06261 -0.02925 0.01581 0.02739 79 4YY 0.00510 0.06446 0.01632 0.00534 -0.00754 80 4ZZ 0.03758 0.04070 0.06223 -0.01423 -0.07723 81 4XY -0.02075 0.01231 0.00360 0.22813 0.00496 82 4XZ 0.11785 -0.03601 -0.03765 -0.10443 -0.01446 83 4YZ -0.01601 -0.00194 -0.03928 0.02715 -0.05790 84 10 H 1S 0.07414 -0.10058 0.42423 0.08135 0.18444 85 2S 0.08895 -0.05510 0.58116 0.10293 0.39724 86 11 C 1S -0.01000 0.02146 -0.01307 0.00492 0.02443 87 2S -0.15977 0.39751 -0.32232 0.08564 0.59116 88 2PX 0.02533 -0.03622 0.02119 -0.03732 0.02485 89 2PY -0.00682 -0.01623 0.05132 0.02559 -0.07401 90 2PZ -0.00531 -0.03092 -0.02511 -0.02417 -0.15934 91 3S 0.67550 -0.82509 -0.12452 -0.29676 -1.94550 92 3PX -0.10786 -0.03729 -0.07136 0.08245 -0.14634 93 3PY 0.03769 0.07275 1.57130 -0.21583 0.54160 94 3PZ 0.00853 0.52899 0.73939 -0.04896 1.57770 95 4XX 0.01403 -0.06276 0.02937 0.01552 -0.02727 96 4YY -0.00427 0.06450 -0.01641 0.00550 0.00742 97 4ZZ -0.03717 0.04100 -0.06228 -0.01379 0.07725 98 4XY -0.02088 -0.01203 0.00360 -0.22810 0.00643 99 4XZ -0.11830 -0.03467 0.03749 -0.10423 0.01477 100 4YZ -0.01586 0.00204 -0.03929 -0.02749 -0.05774 101 12 H 1S -0.07536 -0.10041 -0.42391 0.08048 -0.18516 102 2S -0.08899 -0.05490 -0.58080 0.10061 -0.39824 103 13 H 1S -0.01515 -0.18880 0.43236 0.05683 -0.35447 104 2S -0.02895 -0.15639 0.62430 -0.03348 -0.66217 105 14 H 1S 0.01378 -0.18966 -0.43199 0.05944 0.35411 106 2S 0.02783 -0.15791 -0.62400 -0.02880 0.66241 107 15 C 1S 0.02832 0.00994 0.03146 0.03847 0.01789 108 2S 0.34890 0.09635 0.43815 0.74029 0.34642 109 2PX -0.13841 0.07067 -0.04786 0.14545 0.12353 110 2PY 0.12494 0.08973 0.00495 -0.05962 -0.04712 111 2PZ 0.26880 -0.22996 -0.10950 -0.02485 0.01149 112 3S -1.16078 -0.93523 -1.79749 -1.45590 -0.29770 113 3PX 0.08805 -0.73255 -0.29406 -0.16407 -1.33088 114 3PY -0.78625 -0.43608 1.17968 -0.15839 -0.10164 115 3PZ -1.79417 0.31255 0.91595 0.03440 0.36967 116 4XX 0.11318 0.03909 0.05257 0.12579 0.05483 117 4YY 0.01332 -0.00716 -0.00636 0.04494 0.02128 118 4ZZ -0.08290 -0.01925 0.02709 -0.04505 -0.00006 119 4XY 0.05729 0.00631 -0.03935 0.02699 0.01006 120 4XZ -0.03144 0.01808 -0.01806 0.01888 -0.01017 121 4YZ 0.03031 -0.06124 -0.07657 -0.10107 0.02469 122 16 H 1S -0.18273 0.08780 0.22677 0.11278 0.16644 123 2S -0.20062 0.41232 0.29641 0.36698 0.20411 124 17 C 1S -0.02819 0.01022 -0.03143 0.03841 -0.01809 125 2S -0.34780 0.09960 -0.43752 0.73882 -0.35006 126 2PX 0.13896 0.06956 0.04802 0.14472 -0.12451 127 2PY 0.12468 -0.09084 0.00519 0.05938 -0.04783 128 2PZ -0.27086 -0.22737 0.10975 -0.02490 -0.01149 129 3S 1.15189 -0.94526 1.79755 -1.45672 0.30325 130 3PX -0.09458 -0.73264 0.29549 -0.15760 1.33192 131 3PY -0.78498 0.44471 1.17920 0.15655 -0.10045 132 3PZ 1.79482 0.29476 -0.91603 0.03195 -0.36918 133 4XX -0.11255 0.04018 -0.05260 0.12554 -0.05564 134 4YY -0.01308 -0.00702 0.00648 0.04480 -0.02159 135 4ZZ 0.08223 -0.02002 -0.02708 -0.04503 0.00048 136 4XY 0.05714 -0.00695 -0.03948 -0.02694 0.00978 137 4XZ 0.03146 0.01771 0.01808 0.01897 0.00981 138 4YZ 0.03102 0.06081 -0.07663 0.10124 0.02405 139 18 H 1S 0.18279 0.08606 -0.22673 0.11190 -0.16672 140 2S 0.20397 0.41034 -0.29664 0.36569 -0.20545 141 19 C 1S 0.00010 0.04230 -0.00003 0.00263 0.00006 142 2S 0.00157 0.61847 -0.00041 0.11864 0.00073 143 2PX -0.00099 -0.10325 -0.00004 -0.07539 0.00040 144 2PY 0.13407 -0.00055 0.02149 -0.00009 -0.03942 145 2PZ 0.00026 0.06149 0.00003 -0.05331 0.00023 146 3S -0.00709 -1.90296 0.00107 -0.55968 -0.00025 147 3PX -0.00020 -0.33779 0.00029 0.30551 -0.00161 148 3PY -0.52631 0.00303 -0.21960 -0.00072 -0.32332 149 3PZ -0.00178 -0.45742 0.00020 0.47047 -0.00185 150 4XX -0.00013 -0.00847 0.00003 0.04144 0.00001 151 4YY -0.00023 -0.04316 0.00000 0.00440 -0.00016 152 4ZZ 0.00042 0.13520 -0.00009 -0.06102 0.00038 153 4XY 0.01002 0.00014 0.00101 -0.00038 -0.14422 154 4XZ 0.00004 -0.05054 0.00000 0.06017 -0.00059 155 4YZ 0.01044 -0.00010 -0.02287 -0.00010 -0.04366 156 20 H 1S 0.00072 0.25986 -0.00026 -0.04638 0.00043 157 2S 0.00208 0.51832 -0.00012 -0.10344 0.00076 158 21 H 1S -0.00035 -0.05971 -0.00001 0.11297 -0.00031 159 2S 0.00196 0.32855 -0.00011 0.24107 -0.00067 160 22 O 1S 0.01142 -0.00835 -0.01162 -0.01433 -0.01779 161 2S 0.20357 -0.10774 -0.13237 -0.13121 -0.34161 162 2PX -0.14403 -0.15682 -0.08144 0.13120 -0.15902 163 2PY -0.21075 0.10622 -0.09808 -0.05391 0.00834 164 2PZ 0.12203 -0.33115 0.11587 0.11428 0.22822 165 3S -1.09423 0.32856 0.36830 0.59660 1.01923 166 3PX 0.00901 0.15829 0.30452 -0.19929 0.55394 167 3PY 0.34995 -0.12566 0.09214 0.19973 -0.00091 168 3PZ -0.35128 0.67187 -0.16652 -0.23755 -0.56742 169 4XX 0.07583 -0.07915 -0.04972 -0.06984 -0.14943 170 4YY 0.01637 0.05123 -0.08954 -0.07293 -0.11823 171 4ZZ 0.08514 -0.07614 0.01584 -0.00090 -0.02519 172 4XY -0.07088 -0.02357 -0.03814 0.05223 0.02362 173 4XZ 0.08117 -0.00046 0.04447 -0.02110 0.05355 174 4YZ 0.05438 -0.08062 -0.02330 0.01790 0.09621 175 23 O 1S -0.01149 -0.00822 0.01159 -0.01424 0.01781 176 2S -0.20467 -0.10582 0.13203 -0.12941 0.34192 177 2PX 0.14250 -0.15877 0.08147 0.13187 0.15816 178 2PY -0.21067 -0.10466 -0.09784 0.05394 0.00736 179 2PZ -0.12580 -0.33009 -0.11529 0.11317 -0.22880 180 3S 1.09683 0.31790 -0.36730 0.59108 -1.02026 181 3PX -0.00763 0.15953 -0.30418 -0.20183 -0.55214 182 3PY 0.34921 0.12308 0.09161 -0.19952 0.00124 183 3PZ 0.35825 0.66827 0.16531 -0.23493 0.56886 184 4XX -0.07654 -0.07857 0.04959 -0.06905 0.14953 185 4YY -0.01629 0.05148 0.08935 -0.07229 0.11907 186 4ZZ -0.08541 -0.07527 -0.01585 -0.00077 0.02450 187 4XY -0.07061 0.02424 -0.03819 -0.05203 0.02372 188 4XZ -0.08124 0.00023 -0.04440 -0.02132 -0.05336 189 4YZ 0.05530 0.08003 -0.02335 -0.01743 0.09642 116 117 118 119 120 V V V V V Eigenvalues -- 1.30350 1.39413 1.39421 1.47807 1.48993 1 1 C 1S -0.00054 -0.00943 -0.00644 -0.03534 -0.03700 2 2S 0.12466 -0.10114 -0.03555 -0.45734 -0.51425 3 2PX 0.01409 -0.06646 0.00906 0.05744 0.08479 4 2PY 0.01367 0.01336 -0.01541 -0.01706 -0.08648 5 2PZ 0.11096 0.00984 0.07218 0.01500 0.03540 6 3S -0.00879 0.68591 -0.00140 1.32433 1.30213 7 3PX -0.04316 0.28088 -0.27266 -0.10061 -0.38208 8 3PY -0.09464 0.26040 -0.36377 0.32943 -0.14255 9 3PZ -0.20549 0.47309 -0.42635 -0.29359 0.04674 10 4XX 0.02161 -0.02849 0.04115 -0.00888 0.01830 11 4YY -0.00389 0.00811 -0.01308 -0.00393 -0.04311 12 4ZZ -0.00223 0.01060 -0.04074 -0.03029 -0.02156 13 4XY -0.13573 0.08979 0.01128 -0.00052 -0.02520 14 4XZ -0.11973 0.00124 0.06238 0.03778 0.05117 15 4YZ -0.01842 0.01949 0.02007 -0.00267 0.06591 16 2 C 1S 0.02654 0.02489 0.03224 -0.00475 0.00267 17 2S 0.42133 0.48485 0.53767 -0.10432 0.04860 18 2PX -0.02163 -0.09026 -0.13142 -0.08426 0.03822 19 2PY -0.03448 0.07573 -0.07745 -0.18198 0.03186 20 2PZ 0.06059 0.07509 -0.03156 -0.00494 0.00181 21 3S -1.27578 -1.03743 -1.46370 -0.30410 -0.16125 22 3PX -0.01381 -0.20314 0.39059 0.08231 -0.76630 23 3PY 0.00676 -0.51083 0.61355 0.49489 -0.21591 24 3PZ -0.63075 -0.89030 0.25367 -0.15931 -0.17853 25 4XX 0.06076 0.08124 -0.03617 -0.01527 -0.03481 26 4YY 0.04030 -0.01167 0.04067 0.03546 -0.02335 27 4ZZ -0.03579 -0.01850 0.04399 -0.04812 0.05490 28 4XY 0.11419 -0.08655 -0.02409 -0.08176 0.08785 29 4XZ 0.10234 -0.05025 0.01629 -0.00425 0.14024 30 4YZ 0.02836 0.03100 -0.06797 -0.05588 0.01212 31 3 C 1S 0.02656 0.02325 0.03341 0.00472 0.00263 32 2S 0.42158 0.36685 0.62383 0.10391 0.04798 33 2PX -0.02173 -0.09825 -0.12552 0.08428 0.03807 34 2PY 0.03538 0.09627 -0.04899 -0.18205 -0.03157 35 2PZ 0.06012 -0.05277 0.06223 0.00485 0.00174 36 3S -1.28117 -1.08267 -1.42845 0.30560 -0.16048 37 3PX -0.01630 0.43365 -0.07731 -0.08353 -0.76549 38 3PY -0.00914 -0.73674 0.30293 0.49502 0.21547 39 3PZ -0.63059 0.51019 -0.77334 0.15968 -0.17758 40 4XX 0.06082 -0.05889 0.06666 0.01509 -0.03496 41 4YY 0.04043 0.04211 0.00101 -0.03545 -0.02333 42 4ZZ -0.03606 0.04767 -0.00442 0.04826 0.05493 43 4XY -0.11469 -0.00283 0.08959 -0.08202 -0.08772 44 4XZ 0.10284 0.03053 -0.04294 0.00446 0.14022 45 4YZ -0.02829 0.07418 -0.00928 -0.05577 -0.01203 46 4 C 1S -0.00057 -0.00331 -0.01093 0.03530 -0.03704 47 2S 0.12397 -0.00359 -0.10701 0.45690 -0.51476 48 2PX 0.01401 0.02857 -0.06075 -0.05742 0.08499 49 2PY -0.01339 0.01879 -0.00817 -0.01706 0.08659 50 2PZ 0.11048 0.06587 0.03097 -0.01505 0.03543 51 3S -0.00677 -0.20704 0.65409 -1.32294 1.30338 52 3PX -0.04304 -0.34482 0.18679 0.10055 -0.38259 53 3PY 0.09683 0.42418 -0.13897 0.33003 0.14155 54 3PZ -0.20334 -0.54875 0.32405 0.29354 0.04561 55 4XX 0.02126 0.04787 -0.01487 0.00894 0.01836 56 4YY -0.00392 -0.01490 0.00375 0.00388 -0.04317 57 4ZZ -0.00189 -0.04213 -0.00202 0.03025 -0.02162 58 4XY 0.13592 0.01599 -0.08891 -0.00052 0.02523 59 4XZ -0.12020 0.05918 0.01981 -0.03771 0.05126 60 4YZ 0.01824 -0.01346 -0.02446 -0.00291 -0.06590 61 5 H 1S -0.02140 -0.10633 0.04966 -0.09148 -0.13783 62 2S 0.15551 -0.14603 0.05776 -0.02838 -0.00858 63 6 H 1S -0.03816 0.08534 -0.10549 -0.18405 -0.17055 64 2S -0.16065 -0.00285 -0.17175 -0.18260 -0.15033 65 7 H 1S -0.02206 0.07934 -0.08669 0.09128 -0.13789 66 2S 0.15438 0.09902 -0.12216 0.02819 -0.00810 67 8 H 1S -0.03828 -0.12622 0.04984 0.18386 -0.17091 68 2S -0.16082 -0.16293 -0.05413 0.18254 -0.15061 69 9 C 1S -0.02471 -0.00908 -0.01295 -0.01019 0.00513 70 2S -0.42978 -0.04575 -0.04856 -0.28220 0.10803 71 2PX 0.05119 0.02529 -0.08152 0.00369 0.10847 72 2PY 0.01234 0.01781 -0.00942 -0.03983 0.01373 73 2PZ 0.03758 -0.07615 -0.03266 0.08696 -0.06230 74 3S 1.32081 0.79398 0.33543 0.92791 0.00647 75 3PX -0.03803 0.00812 0.04049 0.00185 0.08578 76 3PY -0.34121 -0.46035 0.01984 0.38821 -0.05686 77 3PZ -0.43343 -0.27860 -0.14310 -0.79230 0.06401 78 4XX 0.11242 0.03398 0.04684 0.04892 -0.01822 79 4YY -0.07129 -0.02105 -0.02280 -0.00424 0.02804 80 4ZZ -0.05604 -0.01452 -0.05201 -0.04867 -0.01675 81 4XY -0.01345 0.03048 -0.00259 0.00524 -0.47045 82 4XZ -0.11007 -0.00443 -0.03850 0.00472 -0.09858 83 4YZ -0.00618 0.04485 0.04580 -0.03432 0.00554 84 10 H 1S -0.06542 -0.04689 0.03632 0.10826 0.02840 85 2S -0.08952 -0.09748 0.07247 0.25893 -0.04270 86 11 C 1S -0.02483 -0.00959 -0.01254 0.01021 0.00512 87 2S -0.43230 -0.03199 -0.05794 0.28223 0.10780 88 2PX 0.05101 -0.08547 -0.00034 -0.00356 0.10845 89 2PY -0.01219 0.01442 -0.01427 -0.03983 -0.01373 90 2PZ 0.03809 -0.00834 -0.08240 -0.08691 -0.06213 91 3S 1.33058 0.07952 0.85782 -0.92872 0.00736 92 3PX -0.03750 0.03622 0.02011 -0.00167 0.08573 93 3PY 0.33725 -0.15830 0.43344 0.38796 0.05526 94 3PZ -0.43919 -0.05270 -0.30850 0.79253 0.06313 95 4XX 0.11256 0.03435 0.04648 -0.04899 -0.01810 96 4YY -0.07132 -0.01539 -0.02695 0.00433 0.02788 97 4ZZ -0.05641 -0.04514 -0.02943 0.04863 -0.01675 98 4XY 0.01335 0.01139 -0.02817 0.00597 0.47047 99 4XZ -0.11047 -0.03535 -0.01588 -0.00493 -0.09862 100 4YZ 0.00640 -0.03027 -0.05652 -0.03423 -0.00547 101 12 H 1S -0.06462 0.04908 -0.03392 -0.10818 0.02873 102 2S -0.08802 0.09884 -0.07127 -0.25891 -0.04211 103 13 H 1S 0.13060 0.25728 0.12727 -0.08786 -0.01910 104 2S 0.17958 0.36599 0.13025 -0.27603 -0.05412 105 14 H 1S 0.12978 0.04409 0.28408 0.08771 -0.01910 106 2S 0.17788 0.01402 0.38914 0.27576 -0.05436 107 15 C 1S 0.01167 -0.00151 0.02494 0.00392 0.02710 108 2S 0.32446 -0.06015 0.46691 0.20169 0.32897 109 2PX 0.01910 0.06589 0.08174 -0.03606 0.05369 110 2PY 0.04011 -0.06457 -0.03953 0.01704 -0.00641 111 2PZ 0.01433 -0.00607 0.03787 -0.03042 -0.08168 112 3S -0.76195 0.18576 -1.19766 -0.57851 -1.13569 113 3PX 0.06649 -0.19794 0.55658 0.69321 -0.31613 114 3PY -0.31407 1.08773 -0.88868 -0.18415 -0.42854 115 3PZ 0.06355 -0.05095 -0.12437 0.41737 0.21351 116 4XX -0.02831 0.06906 -0.07940 -0.05372 -0.06671 117 4YY 0.02033 0.00883 0.04787 0.01572 0.00035 118 4ZZ 0.03948 -0.07309 0.04127 0.03433 0.09797 119 4XY 0.18745 -0.02780 -0.06405 0.12697 -0.03800 120 4XZ -0.09139 0.06317 0.11325 -0.05865 0.02696 121 4YZ 0.04997 -0.02594 -0.00038 -0.05342 0.07945 122 16 H 1S 0.08052 -0.10046 0.15623 0.12594 0.20914 123 2S 0.19662 -0.20110 0.28723 0.24424 0.27575 124 17 C 1S 0.01162 0.02424 0.00606 -0.00389 0.02715 125 2S 0.32454 0.46321 0.08290 -0.20127 0.32991 126 2PX 0.01958 0.05837 0.08729 0.03603 0.05370 127 2PY -0.03983 0.01827 0.07343 0.01699 0.00642 128 2PZ 0.01377 0.03783 0.00560 0.03049 -0.08169 129 3S -0.75977 -1.19722 -0.18294 0.57666 -1.13845 130 3PX 0.06332 0.58966 -0.02168 -0.69315 -0.31556 131 3PY 0.31494 1.17391 -0.77124 -0.18332 0.42853 132 3PZ 0.06887 -0.10218 -0.08572 -0.41798 0.21398 133 4XX -0.02845 -0.09640 0.04191 0.05361 -0.06681 134 4YY 0.02035 0.04296 0.02280 -0.01563 0.00041 135 4ZZ 0.03966 0.06132 -0.05719 -0.03431 0.09804 136 4XY -0.18726 0.05291 0.04567 0.12691 0.03785 137 4XZ -0.09142 0.08922 0.09421 0.05870 0.02689 138 4YZ -0.04996 -0.00720 0.02484 -0.05330 -0.07939 139 18 H 1S 0.08144 0.17916 -0.04885 -0.12572 0.20947 140 2S 0.19815 0.33446 -0.10563 -0.24422 0.27623 141 19 C 1S 0.03057 -0.03447 -0.04700 -0.00002 -0.00546 142 2S 0.54415 -0.54753 -0.74651 -0.00021 -0.02780 143 2PX 0.10719 -0.00992 -0.01350 0.00004 0.05039 144 2PY 0.00001 -0.21734 0.15952 0.05760 -0.00008 145 2PZ 0.05866 0.01843 0.02519 -0.00004 -0.07233 146 3S -0.96031 1.84085 2.51070 0.00117 0.43940 147 3PX -0.44007 0.01115 0.01577 0.00022 0.03481 148 3PY -0.00048 -1.06130 0.77913 0.17589 -0.00031 149 3PZ -0.16572 -0.44797 -0.60992 -0.00007 0.13106 150 4XX 0.08366 -0.09012 -0.12272 0.00005 0.00210 151 4YY -0.13944 0.02440 0.03330 -0.00011 0.06957 152 4ZZ 0.14535 0.05588 0.07603 0.00008 -0.04911 153 4XY 0.00012 -0.05765 0.04229 0.37982 -0.00027 154 4XZ -0.23921 -0.03405 -0.04657 0.00007 0.08949 155 4YZ 0.00005 0.18304 -0.13435 0.35434 -0.00017 156 20 H 1S 0.17485 -0.10003 -0.13656 -0.00012 -0.06404 157 2S 0.15953 -0.15386 -0.21004 -0.00008 -0.10290 158 21 H 1S 0.02013 -0.19555 -0.26654 -0.00007 -0.02939 159 2S -0.03182 -0.25832 -0.35215 -0.00011 -0.06051 160 22 O 1S -0.02285 0.01912 -0.00976 0.01169 0.00676 161 2S -0.18610 0.28344 -0.29102 0.18607 0.10192 162 2PX -0.02878 -0.42427 -0.17122 0.00886 0.01887 163 2PY 0.19016 0.26274 -0.10576 0.05454 0.02075 164 2PZ 0.03157 0.21441 -0.20752 -0.10767 0.05926 165 3S 0.84865 -0.75849 0.28389 -0.61266 -0.23914 166 3PX 0.18317 1.54499 0.34893 -0.15469 0.04816 167 3PY -0.23847 -0.95711 0.17288 -0.05975 -0.13497 168 3PZ -0.01835 -0.82842 0.44458 0.45933 -0.24621 169 4XX -0.10909 0.05481 -0.12836 0.19195 0.12116 170 4YY 0.14250 0.18762 -0.17620 0.02040 -0.08466 171 4ZZ -0.25132 -0.00563 0.08340 -0.07005 0.05549 172 4XY 0.08818 -0.12520 -0.06569 -0.24295 -0.04145 173 4XZ 0.04679 -0.04341 0.00868 -0.09829 0.08838 174 4YZ -0.02511 -0.00259 -0.10138 -0.18903 0.07683 175 23 O 1S -0.02294 -0.01504 0.01531 -0.01167 0.00676 176 2S -0.18741 -0.36260 0.18302 -0.18577 0.10167 177 2PX -0.02859 -0.03602 -0.45612 -0.00886 0.01879 178 2PY -0.19013 0.17992 -0.21894 0.05438 -0.02071 179 2PZ 0.03175 -0.26240 0.14240 0.10782 0.05904 180 3S 0.85367 0.49830 -0.63824 0.61192 -0.23910 181 3PX 0.18368 -0.13091 1.57891 0.15507 0.04791 182 3PY 0.23801 -0.45264 0.86155 -0.05899 0.13480 183 3PZ -0.01848 0.67306 -0.65721 -0.45994 -0.24535 184 4XX -0.10958 -0.13890 0.01380 -0.19179 0.12132 185 4YY 0.14201 -0.22450 0.12612 -0.02019 -0.08480 186 4ZZ -0.25147 0.08145 0.01958 0.06993 0.05531 187 4XY -0.08844 0.02518 0.13914 -0.24300 0.04178 188 4XZ 0.04672 0.02125 -0.03865 0.09823 0.08837 189 4YZ 0.02526 0.09588 0.03297 -0.18916 -0.07661 121 122 123 124 125 V V V V V Eigenvalues -- 1.50923 1.58530 1.62196 1.64341 1.68473 1 1 C 1S 0.01731 0.01780 0.00103 0.04590 -0.00237 2 2S 0.09056 0.24319 0.00986 0.62856 -0.05631 3 2PX 0.15364 0.03642 -0.07472 -0.03026 0.01884 4 2PY -0.00862 -0.05341 0.00335 0.07143 -0.04108 5 2PZ 0.00360 0.04702 -0.06027 0.07150 -0.02792 6 3S -1.01821 -1.28886 -0.01331 -1.61327 0.05746 7 3PX 0.12982 0.02081 0.33358 0.31596 -0.00084 8 3PY 0.31805 -0.16305 -0.09133 0.33549 0.14485 9 3PZ -0.15254 -0.34318 0.44774 -0.33868 0.20411 10 4XX 0.03219 0.03532 -0.27841 0.02009 -0.07860 11 4YY -0.00885 -0.02519 0.04834 0.04522 -0.00355 12 4ZZ -0.01498 -0.00182 0.22452 -0.02941 0.09155 13 4XY -0.09589 -0.09977 -0.02771 0.02032 -0.23005 14 4XZ -0.04165 0.00213 -0.10797 -0.03308 -0.14214 15 4YZ 0.01102 0.06115 -0.35424 0.05431 -0.10176 16 2 C 1S -0.03141 -0.01008 -0.00074 -0.07456 -0.01422 17 2S -0.28770 0.06410 -0.03865 -0.81863 -0.04058 18 2PX -0.12447 -0.12304 0.02585 -0.03701 -0.02984 19 2PY -0.02511 0.00553 -0.06607 0.08846 0.09780 20 2PZ 0.00615 0.07091 0.04886 0.00786 -0.11482 21 3S 1.28238 0.70060 0.10960 3.27261 0.45842 22 3PX 0.46293 0.44618 -0.38944 -0.30119 -0.21912 23 3PY 0.34793 0.47775 0.50844 -0.65787 -0.57435 24 3PZ -0.63545 -0.33231 -0.62145 -0.28928 -0.26394 25 4XX 0.03477 -0.07225 0.15091 0.01687 -0.09513 26 4YY 0.00903 0.01682 0.04147 -0.07683 -0.02162 27 4ZZ -0.07852 0.04992 -0.19524 0.01256 0.09024 28 4XY 0.03340 0.24867 -0.01668 0.08011 0.10798 29 4XZ -0.04355 0.21772 0.10487 0.06129 0.01217 30 4YZ 0.12105 0.09407 0.21012 -0.00770 0.10959 31 3 C 1S -0.03141 0.01019 -0.00077 -0.07454 -0.01421 32 2S -0.28767 -0.06286 -0.03808 -0.81876 -0.04043 33 2PX -0.12434 0.12323 0.02522 -0.03657 -0.03033 34 2PY 0.02499 0.00593 0.06627 -0.08855 -0.09753 35 2PZ 0.00603 -0.07052 0.04944 0.00765 -0.11481 36 3S 1.28220 -0.70544 0.11353 3.27060 0.45709 37 3PX 0.46259 -0.44771 -0.38807 -0.30100 -0.21974 38 3PY -0.34725 0.47465 -0.51368 0.66008 0.57277 39 3PZ -0.63546 0.32948 -0.62239 -0.28925 -0.26332 40 4XX 0.03486 0.07297 0.15023 0.01745 -0.09503 41 4YY 0.00897 -0.01653 0.04174 -0.07694 -0.02139 42 4ZZ -0.07855 -0.05082 -0.19484 0.01212 0.08990 43 4XY -0.03330 0.24878 0.01563 -0.07984 -0.10821 44 4XZ -0.04371 -0.21731 0.10555 0.06119 0.01222 45 4YZ -0.12100 0.09333 -0.21064 0.00780 -0.10976 46 4 C 1S 0.01737 -0.01786 0.00102 0.04603 -0.00258 47 2S 0.09129 -0.24399 0.00986 0.63005 -0.05919 48 2PX 0.15361 -0.03676 -0.07463 -0.03046 0.01932 49 2PY 0.00865 -0.05348 -0.00317 -0.07138 0.04090 50 2PZ 0.00353 -0.04732 -0.06026 0.07159 -0.02776 51 3S -1.02034 1.29146 -0.01628 -1.61733 0.06657 52 3PX 0.12959 -0.01938 0.33505 0.31619 -0.00330 53 3PY -0.31792 -0.16158 0.09239 -0.33496 -0.14630 54 3PZ -0.15252 0.34604 0.44799 -0.33898 0.20215 55 4XX 0.03213 -0.03646 -0.27851 0.02010 -0.07885 56 4YY -0.00880 0.02524 0.04872 0.04517 -0.00328 57 4ZZ -0.01490 0.00286 0.22421 -0.02923 0.09140 58 4XY 0.09582 -0.09948 0.02818 -0.02041 0.22988 59 4XZ -0.04173 -0.00252 -0.10754 -0.03325 -0.14213 60 4YZ -0.01094 0.06304 0.35395 -0.05414 0.10186 61 5 H 1S 0.05902 0.10789 -0.06619 0.22714 -0.06026 62 2S 0.16507 0.17427 -0.22106 0.23884 -0.02933 63 6 H 1S 0.07368 0.00049 0.10870 0.15562 0.00315 64 2S 0.04975 -0.01104 0.11743 -0.00164 0.09803 65 7 H 1S 0.05923 -0.10860 -0.06639 0.22760 -0.06047 66 2S 0.16533 -0.17581 -0.22124 0.23898 -0.02889 67 8 H 1S 0.07387 -0.00018 0.10879 0.15608 0.00215 68 2S 0.05009 0.01152 0.11767 -0.00163 0.09677 69 9 C 1S -0.00024 0.01138 -0.00325 -0.00987 0.00464 70 2S 0.13358 0.22374 0.23389 -0.28304 -0.02633 71 2PX -0.13238 -0.11195 0.04296 -0.07796 0.03001 72 2PY 0.07063 -0.00088 0.09611 -0.10908 0.03609 73 2PZ -0.05892 -0.04604 -0.10985 0.21372 -0.04318 74 3S 0.21006 -1.42064 0.43555 -0.41933 0.15268 75 3PX 0.03052 0.00236 -0.01186 0.15846 0.00140 76 3PY -0.45632 -1.07240 -0.71994 0.73309 0.01225 77 3PZ 0.30034 0.79253 0.39105 -0.33107 -0.11361 78 4XX -0.07948 -0.00193 -0.06303 0.01232 -0.12067 79 4YY 0.03295 -0.01500 0.00205 -0.02470 0.03150 80 4ZZ 0.01638 0.00039 0.03953 0.00483 0.06112 81 4XY 0.23591 -0.06219 -0.08639 -0.00050 0.00011 82 4XZ -0.12518 -0.28282 -0.02115 -0.16091 0.09417 83 4YZ 0.04864 0.01731 0.00263 -0.13765 0.16241 84 10 H 1S -0.14125 -0.17527 -0.22738 0.06237 0.13050 85 2S -0.22251 -0.35271 -0.33134 0.36527 -0.03612 86 11 C 1S -0.00028 -0.01139 -0.00311 -0.00995 0.00465 87 2S 0.13319 -0.22247 0.23628 -0.28436 -0.02639 88 2PX -0.13235 0.11240 0.04243 -0.07787 0.02998 89 2PY -0.07066 -0.00143 -0.09603 0.10912 -0.03594 90 2PZ -0.05889 0.04525 -0.11021 0.21386 -0.04322 91 3S 0.21252 1.42376 0.42054 -0.41174 0.15107 92 3PX 0.03058 -0.00281 -0.01210 0.15864 0.00148 93 3PY 0.45514 -1.06817 0.72932 -0.73722 -0.01103 94 3PZ 0.29950 -0.79042 0.39874 -0.33507 -0.11272 95 4XX -0.07957 0.00182 -0.06325 0.01255 -0.12049 96 4YY 0.03304 0.01504 0.00189 -0.02465 0.03139 97 4ZZ 0.01635 -0.00035 0.03978 0.00461 0.06105 98 4XY -0.23590 -0.06152 0.08671 0.00046 -0.00021 99 4XZ -0.12496 0.28309 -0.02242 -0.16038 0.09361 100 4YZ -0.04863 0.01722 -0.00280 0.13785 -0.16231 101 12 H 1S -0.14119 0.17412 -0.22880 0.06297 0.13026 102 2S -0.22223 0.35075 -0.33438 0.36670 -0.03658 103 13 H 1S -0.07108 -0.03708 0.07835 -0.47469 -0.13502 104 2S 0.04748 -0.12793 0.20233 -0.48251 -0.25760 105 14 H 1S -0.07097 0.03813 0.07771 -0.47449 -0.13532 106 2S 0.04780 0.12960 0.20074 -0.48192 -0.25832 107 15 C 1S 0.01646 0.00957 0.01069 0.06455 0.01378 108 2S 0.16560 0.07775 0.00840 0.78021 -0.01070 109 2PX 0.02422 -0.03926 -0.15999 -0.07765 0.01096 110 2PY 0.01927 0.03172 -0.00485 -0.02205 0.21738 111 2PZ -0.05850 0.08945 -0.04166 0.05843 0.03957 112 3S -0.85732 0.00339 -0.84409 -2.93211 -0.52366 113 3PX -0.29735 0.25473 0.33655 0.45862 -0.16776 114 3PY -0.25507 0.47326 -0.21756 -0.92218 -0.70751 115 3PZ 0.10667 -0.31312 -0.13213 -0.61006 -0.05568 116 4XX -0.24099 0.13723 0.02373 -0.00587 -0.04431 117 4YY 0.03646 -0.03395 -0.02441 0.06919 0.16856 118 4ZZ 0.23287 -0.08322 0.00511 -0.02748 -0.11356 119 4XY -0.09771 -0.09001 -0.13572 0.03331 -0.00470 120 4XZ -0.11244 0.06898 0.08131 0.07510 -0.06365 121 4YZ 0.20690 -0.13223 -0.02955 -0.15736 -0.22859 122 16 H 1S 0.10197 -0.09960 0.04484 0.23713 0.06702 123 2S 0.14762 -0.19043 0.06992 0.19593 0.07048 124 17 C 1S 0.01645 -0.00959 0.01073 0.06460 0.01370 125 2S 0.16544 -0.07869 0.00853 0.78098 -0.01168 126 2PX 0.02422 0.03862 -0.16013 -0.07754 0.01069 127 2PY -0.01925 0.03168 0.00469 0.02204 -0.21739 128 2PZ -0.05862 -0.08970 -0.04112 0.05821 0.03968 129 3S -0.85674 -0.00378 -0.84133 -2.93621 -0.52087 130 3PX -0.29803 -0.25371 0.33699 0.45763 -0.16461 131 3PY 0.25556 0.47325 0.21706 0.92150 0.70981 132 3PZ 0.10746 0.31338 -0.13397 -0.60871 -0.05644 133 4XX -0.24100 -0.13703 0.02430 -0.00599 -0.04420 134 4YY 0.03654 0.03380 -0.02454 0.06918 0.16855 135 4ZZ 0.23282 0.08309 0.00483 -0.02733 -0.11378 136 4XY 0.09777 -0.08930 0.13616 -0.03338 0.00427 137 4XZ -0.11263 -0.06867 0.08172 0.07476 -0.06341 138 4YZ -0.20701 -0.13229 0.02998 0.15738 0.22871 139 18 H 1S 0.10209 0.09959 0.04423 0.23766 0.06686 140 2S 0.14800 0.19057 0.06878 0.19658 0.07032 141 19 C 1S -0.01897 0.00002 0.00235 -0.03528 -0.04070 142 2S -0.31924 0.00003 0.00326 -0.26469 -0.55752 143 2PX -0.08181 -0.00026 -0.10268 -0.01288 0.08201 144 2PY -0.00004 -0.03316 -0.00003 0.00006 -0.00007 145 2PZ -0.07573 0.00003 0.00138 -0.08759 -0.06460 146 3S 1.05576 -0.00144 -0.40593 1.35719 2.78202 147 3PX 0.26495 0.00023 0.20032 0.46012 0.27052 148 3PY -0.00026 -0.22368 0.00020 -0.00010 -0.00002 149 3PZ 0.11201 0.00061 0.34238 0.11741 -0.77882 150 4XX 0.08965 0.00010 0.03107 -0.07299 -0.05154 151 4YY -0.00310 -0.00032 -0.09560 0.07014 0.19622 152 4ZZ -0.05927 0.00024 0.06856 -0.00335 -0.12739 153 4XY 0.00003 0.08824 -0.00016 -0.00001 0.00011 154 4XZ 0.06191 -0.00006 -0.01619 0.03703 -0.07029 155 4YZ 0.00011 0.17661 -0.00034 0.00000 0.00022 156 20 H 1S -0.13167 0.00011 -0.03306 -0.22697 -0.08514 157 2S -0.20367 -0.00031 -0.14012 -0.21602 -0.06507 158 21 H 1S -0.13802 0.00014 0.06314 -0.02693 -0.23773 159 2S -0.01376 0.00046 0.21656 0.04768 -0.37300 160 22 O 1S 0.00566 -0.00482 -0.02186 -0.02718 0.03825 161 2S 0.00110 -0.24489 -0.34600 -0.27999 0.56485 162 2PX -0.08848 -0.16228 -0.02516 -0.04814 -0.04133 163 2PY 0.02195 -0.03767 -0.04465 0.07523 0.12592 164 2PZ 0.03565 -0.02009 0.06651 0.14698 0.01660 165 3S -0.21061 0.29865 1.10040 1.19549 -1.77207 166 3PX 0.23192 0.42471 0.11338 0.76850 0.40241 167 3PY -0.17446 -0.02160 0.23502 -0.23613 -0.85431 168 3PZ -0.22664 -0.07293 -0.14922 -0.58918 -0.23859 169 4XX 0.17351 0.02000 -0.17972 -0.18593 0.14969 170 4YY -0.11552 -0.02453 -0.10521 -0.13855 0.19246 171 4ZZ -0.02780 -0.14523 0.03227 0.08511 0.06017 172 4XY -0.02189 -0.11820 0.01357 -0.03013 -0.03246 173 4XZ 0.21226 0.21852 0.01523 -0.00764 -0.14814 174 4YZ 0.15385 -0.05410 -0.08529 -0.04972 0.12391 175 23 O 1S 0.00563 0.00476 -0.02192 -0.02718 0.03829 176 2S 0.00073 0.24369 -0.34811 -0.27949 0.56579 177 2PX -0.08835 0.16223 -0.02601 -0.04782 -0.04109 178 2PY -0.02188 -0.03737 0.04508 -0.07545 -0.12598 179 2PZ 0.03565 0.02015 0.06635 0.14700 0.01632 180 3S -0.20927 -0.29518 1.10415 1.19474 -1.77497 181 3PX 0.23178 -0.42502 0.11555 0.76797 0.40110 182 3PY 0.17415 -0.02289 -0.23581 0.23677 0.85435 183 3PZ -0.22651 0.07302 -0.14962 -0.58913 -0.23754 184 4XX 0.17336 -0.02077 -0.17991 -0.18607 0.15025 185 4YY -0.11563 0.02433 -0.10572 -0.13838 0.19246 186 4ZZ -0.02786 0.14532 0.03167 0.08534 0.06017 187 4XY 0.02171 -0.11823 -0.01298 0.03014 0.03230 188 4XZ 0.21214 -0.21858 0.01659 -0.00807 -0.14826 189 4YZ -0.15387 -0.05374 0.08557 0.04978 -0.12438 126 127 128 129 130 V V V V V Eigenvalues -- 1.70447 1.70814 1.71070 1.74897 1.75293 1 1 C 1S -0.03152 -0.00356 -0.00238 0.00158 -0.01254 2 2S -0.53700 -0.00853 0.09795 0.21451 -0.11533 3 2PX 0.16325 -0.06717 0.01177 -0.18579 0.00174 4 2PY 0.00561 0.02295 0.15641 -0.09121 -0.02616 5 2PZ 0.10597 0.05236 0.03158 0.11069 -0.01159 6 3S 1.75326 0.27142 0.06406 0.03453 0.46250 7 3PX -0.93316 -0.04246 -0.08216 0.17093 0.18177 8 3PY 0.47233 -0.28617 -0.21624 0.00514 0.24753 9 3PZ -1.03958 -0.25447 0.01327 -0.10778 0.47790 10 4XX 0.12436 -0.07320 0.12674 -0.16614 0.08028 11 4YY -0.01669 0.06549 -0.16134 0.21577 -0.01365 12 4ZZ -0.12165 -0.00109 0.00569 -0.06243 -0.08004 13 4XY -0.01027 0.32284 0.20677 -0.07624 0.01912 14 4XZ 0.04241 0.17851 -0.05543 0.11675 0.08645 15 4YZ 0.03378 0.05172 -0.14421 0.02996 0.14410 16 2 C 1S -0.00855 0.00736 0.00880 0.01987 -0.01433 17 2S -0.19751 0.11406 0.04713 0.21335 -0.24762 18 2PX -0.08290 -0.07316 -0.13948 0.17192 -0.00940 19 2PY 0.00633 -0.09756 0.01901 0.00350 -0.00254 20 2PZ -0.10694 -0.15958 0.06788 -0.09343 -0.01616 21 3S -0.19068 -0.42725 -0.28464 -0.89621 0.34470 22 3PX -0.03529 -0.07020 0.07311 -0.07383 -0.23658 23 3PY -0.53691 0.65152 -0.11286 -0.16666 -0.35392 24 3PZ 0.17623 0.38770 -0.05153 0.16612 -0.35799 25 4XX 0.01257 -0.10052 0.03284 -0.09975 -0.25588 26 4YY -0.04853 0.09602 -0.03106 -0.00894 -0.07651 27 4ZZ 0.02726 0.00104 0.01203 0.11167 0.31887 28 4XY 0.19744 0.05504 0.26867 -0.11100 -0.01616 29 4XZ 0.07558 -0.07005 -0.02200 0.15411 -0.03194 30 4YZ -0.10914 0.24682 -0.12500 0.06660 -0.31709 31 3 C 1S 0.00866 0.00701 0.00877 0.02021 0.01449 32 2S 0.19958 0.10718 0.04701 0.21600 0.24915 33 2PX 0.08065 -0.07560 -0.13939 0.17400 0.00946 34 2PY 0.00941 0.09740 -0.01890 -0.00450 -0.00231 35 2PZ 0.10233 -0.16247 0.06816 -0.09426 0.01574 36 3S 0.18251 -0.42883 -0.28290 -0.91249 -0.35148 37 3PX 0.03231 -0.07085 0.07244 -0.07336 0.23678 38 3PY -0.55784 -0.63555 0.11181 0.17794 -0.35482 39 3PZ -0.16453 0.39143 -0.05305 0.16689 0.35941 40 4XX -0.01566 -0.10098 0.03207 -0.09751 0.25569 41 4YY 0.05141 0.09450 -0.03093 -0.01002 0.07654 42 4ZZ -0.02718 0.00269 0.01264 0.11076 -0.31863 43 4XY 0.19574 -0.06059 -0.26818 0.11156 -0.01628 44 4XZ -0.07786 -0.06845 -0.02222 0.15619 0.03181 45 4YZ -0.11589 -0.24282 0.12543 -0.06529 -0.31753 46 4 C 1S 0.03137 -0.00441 -0.00235 0.00217 0.01248 47 2S 0.53562 -0.02341 0.09871 0.22291 0.11561 48 2PX -0.16461 -0.06250 0.01140 -0.18700 -0.00237 49 2PY 0.00469 -0.02302 -0.15631 0.09155 -0.02614 50 2PZ -0.10486 0.05498 0.03118 0.11201 0.01209 51 3S -1.74398 0.31884 0.06155 0.01354 -0.46036 52 3PX 0.93213 -0.06726 -0.07921 0.16926 -0.18206 53 3PY 0.48177 0.27189 0.21664 0.00145 0.24825 54 3PZ 1.03152 -0.28027 0.01778 -0.11615 -0.47863 55 4XX -0.12619 -0.06902 0.12661 -0.16606 -0.08079 56 4YY 0.01791 0.06483 -0.16118 0.21564 0.01419 57 4ZZ 0.12215 -0.00500 0.00564 -0.06203 0.07982 58 4XY -0.01888 -0.32244 -0.20688 0.07682 0.01814 59 4XZ -0.03746 0.18008 -0.05521 0.11621 -0.08567 60 4YZ 0.03225 -0.05309 0.14402 -0.02956 0.14437 61 5 H 1S 0.07260 0.08275 0.00820 -0.01311 -0.18543 62 2S 0.35442 -0.01527 0.00829 -0.03128 -0.10022 63 6 H 1S -0.30085 -0.07571 0.06640 0.03179 0.08472 64 2S -0.37366 -0.14817 -0.03021 -0.08293 0.13063 65 7 H 1S -0.07060 0.08425 0.00746 -0.00995 0.18528 66 2S -0.35500 -0.00609 0.00682 -0.02781 0.10004 67 8 H 1S 0.29799 -0.08326 0.06725 0.03208 -0.08479 68 2S 0.36940 -0.15725 -0.02848 -0.08495 -0.13138 69 9 C 1S -0.01391 -0.00266 0.00517 -0.00102 -0.00484 70 2S -0.31408 -0.22856 0.14443 -0.12820 -0.01460 71 2PX -0.03800 -0.02176 -0.03961 -0.06298 -0.00920 72 2PY 0.02462 0.11127 -0.04278 0.03905 0.11992 73 2PZ 0.07170 0.19200 -0.10520 -0.01234 0.06747 74 3S 1.86671 0.25982 -0.16853 0.26217 0.94653 75 3PX 0.19037 0.02873 0.10593 0.14137 0.12337 76 3PY 1.36940 -0.38789 0.10467 -0.05349 0.88234 77 3PZ -1.08491 0.04369 0.06385 -0.14977 -0.78167 78 4XX 0.11854 -0.12813 0.13220 0.02163 -0.01149 79 4YY 0.02768 -0.11908 0.06326 -0.03946 0.07520 80 4ZZ -0.11087 0.28473 -0.20228 0.02127 -0.05040 81 4XY 0.01071 -0.05894 -0.00850 0.07377 0.00048 82 4XZ -0.20604 -0.12284 -0.30360 -0.34161 -0.02664 83 4YZ -0.01993 -0.05001 0.01659 0.13573 0.09224 84 10 H 1S 0.24298 -0.23531 0.09835 0.08471 0.25387 85 2S 0.48310 -0.13426 0.02228 -0.04050 0.39973 86 11 C 1S 0.01382 -0.00301 0.00521 -0.00147 0.00485 87 2S 0.30728 -0.23690 0.14512 -0.13335 0.01441 88 2PX 0.03763 -0.02278 -0.03956 -0.06313 0.00903 89 2PY 0.02149 -0.11213 0.04262 -0.03964 0.11959 90 2PZ -0.06570 0.19413 -0.10517 -0.01222 -0.06757 91 3S -1.85982 0.31196 -0.17156 0.29871 -0.94535 92 3PX -0.18987 0.03382 0.10577 0.14369 -0.12275 93 3PY 1.37992 0.34773 -0.10289 0.03492 0.88360 94 3PZ 1.08619 0.01244 0.06504 -0.16908 0.78156 95 4XX -0.12281 -0.12481 0.13193 0.02308 0.01171 96 4YY -0.03092 -0.11809 0.06332 -0.03912 -0.07545 97 4ZZ 0.11938 0.28147 -0.20211 0.01973 0.05053 98 4XY 0.01247 0.05858 0.00845 -0.07320 0.00053 99 4XZ 0.20438 -0.12851 -0.30330 -0.34096 0.02459 100 4YZ -0.01805 0.05038 -0.01682 -0.13518 0.09183 101 12 H 1S -0.25009 -0.22785 0.09822 0.08772 -0.25388 102 2S -0.48665 -0.11984 0.02191 -0.03398 -0.40028 103 13 H 1S 0.08583 0.12371 0.02656 0.07041 0.08476 104 2S 0.19441 0.28045 -0.04144 0.00078 0.15104 105 14 H 1S -0.08237 0.12661 0.02652 0.07038 -0.08385 106 2S -0.18570 0.28626 -0.04172 0.00361 -0.15025 107 15 C 1S -0.02547 0.00242 -0.02129 -0.02823 -0.04689 108 2S -0.30761 0.06153 -0.44887 -0.47657 -0.45174 109 2PX -0.10375 0.07808 -0.00746 -0.06162 -0.01597 110 2PY -0.00543 0.08804 0.13811 -0.02289 -0.08532 111 2PZ 0.05568 0.07662 -0.12198 -0.15711 0.08465 112 3S 0.20298 0.15819 0.85219 0.96833 2.13293 113 3PX 1.34773 -0.14318 -0.27015 0.22637 -0.04699 114 3PY -0.23654 0.21257 -0.09718 0.07723 0.02493 115 3PZ -0.52566 -0.29430 0.35745 0.30748 -0.54135 116 4XX -0.00797 -0.11290 0.02038 0.08166 -0.16996 117 4YY 0.00887 0.23965 -0.02679 -0.23381 0.04121 118 4ZZ -0.05551 -0.10687 0.02139 0.15861 0.12200 119 4XY 0.06158 -0.00463 -0.24945 0.09982 -0.08116 120 4XZ 0.06325 -0.13876 -0.00471 0.05663 -0.05352 121 4YZ -0.02518 -0.09199 -0.12547 -0.12721 0.21247 122 16 H 1S -0.10627 -0.10512 -0.11619 -0.20545 -0.32628 123 2S -0.15436 -0.12294 0.08340 0.05133 -0.44211 124 17 C 1S 0.02564 0.00174 -0.02133 -0.02860 0.04672 125 2S 0.31141 0.05313 -0.44931 -0.47875 0.44918 126 2PX 0.10607 0.07509 -0.00728 -0.06100 0.01601 127 2PY -0.00771 -0.08781 -0.13794 0.02339 -0.08545 128 2PZ -0.05243 0.07825 -0.12191 -0.15724 -0.08540 129 3S -0.20283 0.16333 0.85718 0.97648 -2.12625 130 3PX -1.35120 -0.10445 -0.27302 0.21430 0.04699 131 3PY -0.24270 -0.20727 0.09664 -0.07636 0.02343 132 3PZ 0.51353 -0.30955 0.35763 0.30680 0.54319 133 4XX 0.00466 -0.11324 0.02010 0.08070 0.17009 134 4YY -0.00138 0.23984 -0.02672 -0.23366 -0.04186 135 4ZZ 0.05178 -0.10814 0.02172 0.15909 -0.12140 136 4XY 0.06066 0.00259 0.24966 -0.09715 -0.08076 137 4XZ -0.06776 -0.13668 -0.00490 0.05368 0.05353 138 4YZ -0.02271 0.09243 0.12503 0.12645 0.21311 139 18 H 1S 0.10374 -0.10822 -0.11665 -0.20673 0.32503 140 2S 0.14953 -0.12771 0.08282 0.05058 0.44232 141 19 C 1S -0.00002 0.00736 0.01661 0.01333 0.00009 142 2S -0.00062 0.04426 0.04417 0.21578 0.00095 143 2PX -0.00072 -0.05741 -0.03382 0.10084 0.00001 144 2PY -0.02786 0.00038 0.00002 0.00058 -0.07095 145 2PZ 0.00041 0.03710 0.02523 -0.01218 0.00009 146 3S -0.00159 -0.50046 -0.34061 -0.37217 -0.00390 147 3PX 0.00229 0.07348 -0.15942 -0.53226 -0.00136 148 3PY -0.03026 0.00045 0.00027 0.00151 -0.27245 149 3PZ 0.00083 0.09916 -0.27403 -0.31728 -0.00029 150 4XX 0.00034 0.03381 0.09110 -0.05522 0.00009 151 4YY -0.00089 -0.07604 -0.02184 0.14583 -0.00004 152 4ZZ 0.00014 0.01635 -0.04235 -0.08630 -0.00006 153 4XY -0.08448 0.00114 -0.00018 -0.00044 0.05392 154 4XZ -0.00100 -0.05774 -0.06520 0.11269 0.00010 155 4YZ -0.08973 0.00120 -0.00023 -0.00057 0.10021 156 20 H 1S -0.00013 0.02963 0.14089 0.16086 0.00059 157 2S -0.00032 0.02370 0.19987 0.28420 0.00085 158 21 H 1S 0.00067 0.06463 -0.06301 -0.08000 0.00005 159 2S 0.00127 0.11316 -0.03796 -0.21502 -0.00004 160 22 O 1S 0.03120 -0.00739 0.01926 0.00717 -0.00124 161 2S 0.61299 -0.03983 0.16377 0.06545 -0.18421 162 2PX 0.09770 0.04649 -0.00582 -0.02076 -0.08810 163 2PY 0.06558 -0.02130 -0.01859 0.01062 -0.06882 164 2PZ -0.05186 -0.04294 -0.05993 -0.01811 0.08798 165 3S -1.76456 0.18106 -0.70019 -0.20415 0.43838 166 3PX -0.54546 -0.15018 -0.25166 0.01935 0.38748 167 3PY -0.21955 0.16040 -0.07373 -0.02218 0.05859 168 3PZ 0.18654 0.15840 0.24634 0.05505 -0.32975 169 4XX 0.24869 -0.01430 0.08413 0.03654 -0.11533 170 4YY 0.14219 0.02832 0.07479 -0.03559 0.10408 171 4ZZ 0.01188 -0.05754 -0.01320 0.06668 -0.06430 172 4XY 0.15439 0.01472 0.04327 0.01576 0.02088 173 4XZ -0.08304 0.00870 -0.06736 -0.00685 0.08090 174 4YZ 0.22052 0.01043 0.04500 0.09693 -0.11597 175 23 O 1S -0.03134 -0.00650 0.01918 0.00698 0.00123 176 2S -0.61268 -0.02269 0.16191 0.06385 0.18388 177 2PX -0.09649 0.04893 -0.00626 -0.02023 0.08813 178 2PY 0.06579 0.01945 0.01889 -0.01021 -0.06856 179 2PZ 0.05089 -0.04433 -0.05969 -0.01679 -0.08831 180 3S 1.76561 0.13116 -0.69507 -0.19586 -0.43767 181 3PX 0.54290 -0.16526 -0.24951 0.02348 -0.38893 182 3PY -0.22185 -0.15406 0.07299 0.02172 0.05711 183 3PZ -0.18351 0.16353 0.24544 0.05047 0.33130 184 4XX -0.24873 -0.00703 0.08341 0.03301 0.11539 185 4YY -0.14088 0.03211 0.07463 -0.03325 -0.10419 186 4ZZ -0.01353 -0.05728 -0.01345 0.06666 0.06423 187 4XY 0.15391 -0.01900 -0.04288 -0.01594 0.02069 188 4XZ 0.08318 0.00640 -0.06697 -0.00724 -0.08097 189 4YZ 0.21991 -0.01679 -0.04426 -0.09382 -0.11631 131 132 133 134 135 V V V V V Eigenvalues -- 1.76024 1.80418 1.82715 1.83031 1.86332 1 1 C 1S 0.04429 -0.00323 0.00576 -0.09333 0.04943 2 2S 0.58833 0.01562 -0.07997 -0.81044 0.49412 3 2PX -0.05365 0.02895 -0.02880 -0.01538 -0.06974 4 2PY -0.01623 0.08579 -0.10169 0.05707 -0.04068 5 2PZ 0.14314 -0.03859 0.03202 0.07066 -0.00885 6 3S -1.45954 -0.11548 0.00773 3.41866 -1.39284 7 3PX -0.43335 0.14793 0.07106 -0.36137 0.30588 8 3PY -0.48493 -0.22220 0.06248 0.50532 -0.08465 9 3PZ -1.11042 0.13004 -0.02246 -0.15692 0.42754 10 4XX 0.02349 -0.04522 -0.16511 -0.17953 0.13292 11 4YY -0.01160 -0.10694 0.23996 0.07670 -0.03449 12 4ZZ 0.01558 0.15050 -0.07660 0.05641 -0.07040 13 4XY -0.06728 0.19859 0.02063 0.11629 -0.05274 14 4XZ -0.05241 0.04851 0.13901 0.17411 -0.14483 15 4YZ -0.08832 -0.17726 -0.00973 -0.04357 0.08591 16 2 C 1S 0.02944 -0.00316 -0.03326 0.00867 0.01365 17 2S 0.21833 -0.22230 -0.14672 0.04785 0.13543 18 2PX 0.16085 -0.04371 0.11989 0.03280 0.01206 19 2PY 0.07372 -0.12494 0.06717 -0.03344 0.08489 20 2PZ -0.06426 0.14698 0.07567 0.04637 0.04756 21 3S -1.45340 0.63724 0.97073 -0.19145 -0.60598 22 3PX 0.13776 -0.17599 -0.41268 -0.84439 0.11082 23 3PY -0.91679 0.83089 0.10362 0.30723 -1.17571 24 3PZ 0.18369 -0.32408 -0.01274 0.28624 -0.52127 25 4XX 0.25608 0.03486 -0.02702 0.01475 0.03239 26 4YY -0.07514 0.04948 0.05919 0.04960 0.03584 27 4ZZ -0.15595 -0.04430 -0.05057 -0.05479 -0.04083 28 4XY 0.01312 0.00807 -0.08372 -0.19859 0.08108 29 4XZ 0.20857 0.02717 0.13645 0.17155 -0.01956 30 4YZ -0.06134 -0.08138 -0.10371 0.13190 -0.21913 31 3 C 1S -0.02934 -0.00303 -0.03304 -0.00947 -0.01352 32 2S -0.21788 -0.22135 -0.14562 -0.05136 -0.13329 33 2PX -0.15865 -0.04312 0.12071 -0.02979 -0.01145 34 2PY 0.07413 0.12460 -0.06629 -0.03503 0.08475 35 2PZ 0.06411 0.14679 0.07682 -0.04469 -0.04583 36 3S 1.45000 0.63017 0.96514 0.21446 0.59959 37 3PX -0.13998 -0.17486 -0.43208 0.83394 -0.11133 38 3PY -0.91748 -0.82618 -0.11048 0.30429 -1.17657 39 3PZ -0.18316 -0.32369 -0.00582 -0.28662 0.52047 40 4XX -0.25733 0.03594 -0.02626 -0.01550 -0.03067 41 4YY 0.07517 0.04911 0.06045 -0.04807 -0.03572 42 4ZZ 0.15727 -0.04489 -0.05229 0.05355 0.03906 43 4XY 0.01434 -0.00841 0.08852 -0.19647 0.08102 44 4XZ -0.20609 0.02813 0.14065 -0.16807 0.02113 45 4YZ -0.06107 0.08220 0.10061 0.13447 -0.21939 46 4 C 1S -0.04419 -0.00303 0.00356 0.09343 -0.04950 47 2S -0.58468 0.01772 -0.09903 0.80827 -0.49488 48 2PX 0.05151 0.02890 -0.02913 0.01456 0.06971 49 2PY -0.01572 -0.08564 0.10038 0.05939 -0.04105 50 2PZ -0.14183 -0.03790 0.03371 -0.07013 0.00864 51 3S 1.45685 -0.12104 0.08833 -3.41709 1.39619 52 3PX 0.43724 0.14595 0.06232 0.36327 -0.30553 53 3PY -0.48350 0.22372 -0.07463 0.50409 -0.08335 54 3PZ 1.10877 0.12505 -0.02695 0.15611 -0.42518 55 4XX -0.02510 -0.04441 -0.16909 0.17486 -0.13142 56 4YY 0.01373 -0.10697 0.24168 -0.07112 0.03372 57 4ZZ -0.01618 0.14986 -0.07544 -0.05731 0.06991 58 4XY -0.06657 -0.19820 -0.02327 0.11609 -0.05324 59 4XZ 0.05404 0.04877 0.14316 -0.17154 0.14654 60 4YZ -0.08847 0.17756 0.01058 -0.04345 0.08601 61 5 H 1S 0.33081 -0.04981 0.00989 -0.26097 0.08855 62 2S 0.42340 -0.06159 -0.00789 -0.07724 -0.02070 63 6 H 1S -0.06798 0.01187 0.04590 -0.34132 0.26690 64 2S -0.30495 0.05343 -0.02330 -0.33522 0.16382 65 7 H 1S -0.33085 -0.04852 0.00384 0.26112 -0.09006 66 2S -0.42365 -0.05969 -0.00943 0.07676 0.01957 67 8 H 1S 0.06865 0.01164 0.03765 0.34203 -0.26660 68 2S 0.30391 0.05218 -0.03142 0.33462 -0.16371 69 9 C 1S -0.03696 -0.00402 0.00316 0.01439 -0.02270 70 2S -0.44230 0.07824 0.12647 0.21317 0.04093 71 2PX -0.02239 0.01136 -0.05350 -0.02237 0.00428 72 2PY 0.02394 -0.00224 -0.05063 -0.06625 0.07409 73 2PZ -0.00743 0.05367 0.03945 -0.05251 -0.11992 74 3S 2.96518 0.03836 -0.38366 -1.46328 1.61196 75 3PX 0.20402 -0.04676 0.11678 0.12711 0.06238 76 3PY 1.48830 -0.35097 0.09782 -0.78291 0.69342 77 3PZ -1.53677 0.35869 0.23896 0.94111 -0.75116 78 4XX 0.15943 -0.09160 -0.05110 -0.03374 0.06538 79 4YY 0.01728 0.05304 0.11166 -0.04032 0.07023 80 4ZZ -0.14787 0.02680 -0.08304 0.04823 -0.12249 81 4XY -0.05591 -0.00473 0.03829 0.00436 -0.00522 82 4XZ 0.00404 0.04560 -0.06393 -0.22485 -0.06035 83 4YZ -0.07067 -0.21491 -0.19464 -0.01949 0.01150 84 10 H 1S 0.23188 -0.30667 -0.13857 -0.18145 0.13516 85 2S 0.50741 -0.13208 0.03557 -0.33654 0.24090 86 11 C 1S 0.03690 -0.00419 0.00347 -0.01433 0.02274 87 2S 0.44058 0.07643 0.13130 -0.20975 -0.03808 88 2PX 0.02144 0.01121 -0.05398 0.02117 -0.00434 89 2PY 0.02387 0.00203 0.05227 -0.06493 0.07398 90 2PZ 0.00777 0.05352 0.03804 0.05308 0.11879 91 3S -2.96299 0.05252 -0.41694 1.45362 -1.61139 92 3PX -0.20177 -0.04585 0.11957 -0.12455 -0.06243 93 3PY 1.48842 0.34357 -0.07977 -0.78494 0.69691 94 3PZ 1.53539 0.35086 0.26084 -0.93453 0.75530 95 4XX -0.15902 -0.09057 -0.05161 0.03199 -0.06482 96 4YY -0.01749 0.05328 0.11073 0.04344 -0.06973 97 4ZZ 0.14768 0.02577 -0.08216 -0.05043 0.12131 98 4XY -0.05725 0.00511 -0.03833 0.00356 -0.00631 99 4XZ -0.00808 0.04526 -0.06944 0.22365 0.05993 100 4YZ -0.07107 0.21519 0.19519 -0.01525 0.01325 101 12 H 1S -0.23170 -0.30527 -0.14280 0.17833 -0.13717 102 2S -0.50738 -0.12938 0.02767 0.33691 -0.24308 103 13 H 1S -0.00917 0.09063 -0.10964 -0.05352 0.24763 104 2S 0.22887 0.25843 -0.05356 -0.10710 0.32072 105 14 H 1S 0.00963 0.09070 -0.11077 0.05091 -0.24675 106 2S -0.22834 0.25956 -0.05608 0.10581 -0.31945 107 15 C 1S -0.02086 0.00649 0.02562 -0.07349 -0.01189 108 2S -0.09225 0.17160 0.15259 -0.75217 -0.24717 109 2PX 0.03662 0.01992 -0.17275 0.06642 0.07272 110 2PY -0.01600 -0.12260 -0.02152 -0.01596 0.05793 111 2PZ -0.00291 -0.02026 0.03721 0.12358 -0.05528 112 3S 0.03938 -0.78602 -0.43274 3.25794 0.35879 113 3PX -0.64242 -0.13552 -0.12791 -0.45456 -1.10134 114 3PY -0.11909 -0.02096 0.05608 -0.72306 0.58342 115 3PZ -0.17128 -0.27493 -0.21075 -0.52206 -0.08242 116 4XX -0.02870 0.10712 0.03045 0.01461 0.05350 117 4YY 0.00336 -0.19525 0.10159 0.03102 -0.01570 118 4ZZ -0.01217 0.06833 -0.11974 -0.06740 -0.00969 119 4XY -0.18856 0.31949 -0.12139 0.06868 0.26772 120 4XZ -0.22257 -0.14960 0.13809 -0.24421 -0.19029 121 4YZ -0.00660 -0.01211 0.14122 0.06551 -0.09757 122 16 H 1S -0.05865 -0.00285 0.12969 -0.32570 -0.17537 123 2S -0.01058 -0.03623 -0.09068 -0.45790 -0.14060 124 17 C 1S 0.02064 0.00643 0.02384 0.07405 0.01195 125 2S 0.08846 0.17148 0.13448 0.75524 0.24228 126 2PX -0.03765 0.02007 -0.17094 -0.07083 -0.07415 127 2PY -0.01497 0.12246 0.02183 -0.01523 0.05489 128 2PZ 0.00109 -0.02018 0.04021 -0.12262 0.05421 129 3S -0.03454 -0.78856 -0.35453 -3.26618 -0.35534 130 3PX 0.64534 -0.13666 -0.13999 0.45188 1.10432 131 3PY -0.11930 0.02159 -0.03854 -0.72470 0.58766 132 3PZ 0.17315 -0.27642 -0.22401 0.51635 0.08643 133 4XX 0.02998 0.10735 0.03092 -0.01366 -0.05686 134 4YY -0.00695 -0.19533 0.10235 -0.02911 0.02002 135 4ZZ 0.01448 0.06801 -0.12153 0.06476 0.00963 136 4XY -0.19139 -0.31916 0.11953 0.07209 0.26437 137 4XZ 0.22293 -0.15068 0.13189 0.24749 0.19268 138 4YZ -0.00554 0.01245 -0.14255 0.06219 -0.09662 139 18 H 1S 0.05672 -0.00308 0.12173 0.32847 0.17517 140 2S 0.01112 -0.03610 -0.10183 0.45497 0.14245 141 19 C 1S -0.00004 -0.04539 -0.05558 -0.00070 0.00008 142 2S 0.00035 -0.44153 -0.77031 -0.00972 0.00002 143 2PX 0.00085 0.10088 -0.12167 -0.00149 -0.00007 144 2PY -0.08156 0.00009 -0.00063 0.04766 0.10863 145 2PZ -0.00037 -0.12423 -0.02910 -0.00038 -0.00003 146 3S 0.00315 2.36480 2.50298 0.03186 -0.00070 147 3PX -0.00272 0.00236 0.95328 0.01203 -0.00110 148 3PY -0.16462 0.00027 -0.00048 0.03608 0.10660 149 3PZ -0.00271 -0.55881 -0.32995 -0.00434 -0.00001 150 4XX -0.00056 -0.10790 0.28116 0.00351 -0.00034 151 4YY 0.00130 0.28895 -0.19392 -0.00235 0.00076 152 4ZZ -0.00071 -0.17046 -0.04238 -0.00060 -0.00041 153 4XY 0.03568 0.00011 0.00120 -0.09136 -0.12043 154 4XZ 0.00091 0.12245 -0.23087 -0.00305 0.00060 155 4YZ 0.06705 0.00015 0.00126 -0.10946 -0.06984 156 20 H 1S 0.00060 -0.00148 -0.23090 -0.00283 0.00062 157 2S 0.00123 -0.17467 -0.26118 -0.00330 -0.00015 158 21 H 1S -0.00093 -0.26620 -0.23887 -0.00300 -0.00012 159 2S -0.00191 -0.37039 0.04391 0.00050 -0.00043 160 22 O 1S -0.00777 0.02232 0.03275 -0.02373 -0.02761 161 2S 0.05374 0.25876 0.55941 -0.12423 -0.29278 162 2PX 0.09103 -0.15105 0.04825 0.10614 0.03620 163 2PY -0.00915 0.06609 0.01547 0.00263 0.10849 164 2PZ 0.07121 0.01229 0.00657 0.02409 0.03179 165 3S 0.12486 -0.94875 -1.75696 0.82141 1.23085 166 3PX 0.09198 0.63551 -0.10315 0.07704 0.19607 167 3PY -0.02122 -0.52772 -0.45021 0.18769 -0.07600 168 3PZ -0.24831 -0.22589 -0.11941 -0.25130 -0.20975 169 4XX -0.21391 0.10339 0.17576 -0.10294 -0.02204 170 4YY 0.19936 0.05342 0.27223 -0.13590 -0.38513 171 4ZZ 0.02424 0.01916 -0.08739 0.10271 0.16248 172 4XY 0.04093 0.05370 0.09648 -0.04976 -0.24794 173 4XZ -0.06488 -0.02632 -0.03459 0.02180 -0.06816 174 4YZ -0.18331 0.17032 0.02497 -0.03009 0.06690 175 23 O 1S 0.00790 0.02232 0.03214 0.02459 0.02734 176 2S -0.05217 0.25977 0.55603 0.13818 0.29417 177 2PX -0.09179 -0.15042 0.05100 -0.10511 -0.03402 178 2PY -0.00966 -0.06625 -0.01555 0.00229 0.10771 179 2PZ -0.07115 0.01233 0.00710 -0.02381 -0.03261 180 3S -0.12946 -0.95057 -1.73575 -0.86571 -1.22981 181 3PX -0.08860 0.63462 -0.10139 -0.07934 -0.19701 182 3PY -0.01876 0.52819 0.44550 0.19904 -0.07531 183 3PZ 0.24722 -0.22610 -0.12530 0.24820 0.20973 184 4XX 0.21461 0.10314 0.17304 0.10735 0.02046 185 4YY -0.19951 0.05398 0.26872 0.14277 0.38492 186 4ZZ -0.02350 0.01927 -0.08476 -0.10488 -0.16094 187 4XY 0.04060 -0.05380 -0.09503 -0.05227 -0.24672 188 4XZ 0.06491 -0.02675 -0.03423 -0.02296 0.06881 189 4YZ -0.18490 -0.17017 -0.02400 -0.03064 0.06618 136 137 138 139 140 V V V V V Eigenvalues -- 1.86744 1.92177 1.95435 1.96246 1.96574 1 1 C 1S 0.00831 -0.01272 -0.02281 -0.01817 -0.01088 2 2S 0.03473 0.42396 -0.68412 0.02173 -0.10322 3 2PX 0.00920 -0.05684 0.15375 0.00818 -0.03902 4 2PY -0.04779 0.18546 0.08641 0.08580 0.06216 5 2PZ 0.01757 0.05149 -0.03187 -0.03920 0.00051 6 3S -0.31545 -0.20109 1.87401 0.30968 0.74878 7 3PX -0.04596 0.22296 -0.67617 -0.17976 -0.11153 8 3PY 0.17039 -0.39941 0.23757 -0.13766 -0.36015 9 3PZ -0.16986 -0.15244 -0.08366 -0.17626 0.22704 10 4XX -0.11222 -0.00117 0.17847 0.13355 -0.01670 11 4YY 0.11498 -0.34039 -0.01282 -0.25854 0.00915 12 4ZZ -0.02596 0.32491 -0.13067 0.11080 0.00368 13 4XY -0.01582 0.05409 0.20537 -0.01436 0.18540 14 4XZ -0.10683 0.15160 -0.15665 -0.02560 0.06236 15 4YZ -0.01127 -0.08618 -0.06507 0.31026 -0.03820 16 2 C 1S -0.01691 0.01401 0.03982 0.01954 0.04249 17 2S -0.17609 -0.29943 0.43132 -0.08598 0.62578 18 2PX -0.06736 0.08218 -0.26936 0.08643 -0.00944 19 2PY 0.00390 -0.12566 0.02937 -0.02133 0.11913 20 2PZ -0.11273 -0.08753 0.04237 -0.04568 -0.04898 21 3S 0.69923 0.22887 -1.48825 -0.26563 -1.89511 22 3PX 0.01591 -0.15596 0.24031 -0.02164 -0.27670 23 3PY -0.07300 0.34399 0.01524 -0.11999 -0.14918 24 3PZ 0.00612 0.03069 0.20095 0.31493 0.07461 25 4XX -0.12137 -0.16709 0.21173 0.20651 0.09416 26 4YY 0.00030 -0.04124 -0.10125 -0.00775 -0.30564 27 4ZZ 0.11134 0.25381 -0.12114 -0.16824 0.16018 28 4XY -0.00296 0.02152 0.16033 0.00564 -0.05092 29 4XZ -0.14125 0.13711 -0.26942 0.07152 -0.02469 30 4YZ -0.01582 -0.08293 0.03168 0.22203 -0.07442 31 3 C 1S -0.01709 0.01400 -0.03962 0.01863 -0.04310 32 2S -0.17801 -0.29970 -0.43210 -0.10132 -0.62322 33 2PX -0.06775 0.08231 0.27042 0.08303 0.00684 34 2PY -0.00272 0.12581 0.02947 0.02496 0.11847 35 2PZ -0.11330 -0.08739 -0.04312 -0.04328 0.05044 36 3S 0.70682 0.22957 1.48514 -0.22124 1.90388 37 3PX 0.01357 -0.15683 -0.24060 -0.01047 0.27701 38 3PY 0.05768 -0.34681 0.01702 0.11349 -0.15341 39 3PZ 0.01306 0.03138 -0.19684 0.31472 -0.08494 40 4XX -0.12187 -0.16676 -0.20917 0.20617 -0.10047 41 4YY -0.00021 -0.04144 0.10125 0.00077 0.30571 42 4ZZ 0.11195 0.25366 0.11886 -0.17490 -0.15486 43 4XY 0.00412 -0.02118 0.16020 -0.00927 -0.05070 44 4XZ -0.14111 0.13741 0.27053 0.06876 0.02276 45 4YZ 0.01295 0.08282 0.02874 -0.22474 -0.06757 46 4 C 1S 0.00759 -0.01283 0.02257 -0.01826 0.01144 47 2S 0.02766 0.42285 0.68439 0.01417 0.10288 48 2PX 0.01016 -0.05662 -0.15370 0.01175 0.03871 49 2PY 0.04713 -0.18561 0.08538 -0.08496 0.06469 50 2PZ 0.01757 0.05159 0.03131 -0.03956 0.00057 51 3S -0.29451 -0.19793 -1.86997 0.31549 -0.75892 52 3PX -0.05075 0.22243 0.67414 -0.18638 0.11731 53 3PY -0.17227 0.39946 0.23928 0.12122 -0.36417 54 3PZ -0.17435 -0.15253 0.08109 -0.18469 -0.22142 55 4XX -0.11407 -0.00109 -0.17701 0.13609 0.01225 56 4YY 0.11555 -0.34018 0.00954 -0.25918 -0.00136 57 4ZZ -0.02514 0.32455 0.13231 0.10954 -0.00662 58 4XY 0.01463 -0.05440 0.20604 0.01768 0.18464 59 4XZ -0.10492 0.15238 0.15623 -0.02964 -0.06159 60 4YZ 0.01224 0.08672 -0.06901 -0.30997 -0.02885 61 5 H 1S 0.14621 -0.16491 0.04716 0.03951 -0.07471 62 2S 0.09106 0.03284 -0.02933 0.04287 -0.15296 63 6 H 1S 0.00463 -0.16133 -0.06192 -0.27154 -0.01046 64 2S -0.00108 -0.02555 -0.21469 -0.04866 -0.07427 65 7 H 1S 0.14497 -0.16518 -0.04669 0.04214 0.07347 66 2S 0.09119 0.03245 0.02970 0.04758 0.15163 67 8 H 1S 0.00122 -0.16170 0.05829 -0.27242 0.01861 68 2S -0.00299 -0.02549 0.21418 -0.04942 0.07585 69 9 C 1S -0.00283 -0.00672 0.00016 -0.00448 -0.01022 70 2S -0.20786 -0.26583 0.14809 0.13510 -0.03005 71 2PX 0.00413 -0.03776 0.01303 -0.01562 -0.00880 72 2PY -0.00468 -0.02697 -0.00780 0.06375 0.11556 73 2PZ 0.11125 0.08325 -0.08348 -0.04859 0.00759 74 3S -0.03845 0.03903 -0.42670 -0.02445 0.66687 75 3PX 0.01500 0.07858 -0.04284 0.02512 0.08938 76 3PY 0.23925 0.15830 -0.49762 -0.14823 0.01907 77 3PZ -0.29839 -0.28312 0.12343 0.11296 -0.63869 78 4XX -0.03857 -0.13889 0.04699 -0.07351 0.01802 79 4YY -0.04726 0.02736 -0.02406 -0.09054 0.03469 80 4ZZ 0.10495 0.09870 -0.04198 0.14603 -0.06254 81 4XY -0.08977 0.06413 0.12722 0.02546 -0.00041 82 4XZ 0.01660 0.01026 -0.05141 -0.02288 0.02279 83 4YZ 0.06188 0.20371 0.00887 0.01025 0.10815 84 10 H 1S 0.08958 0.13942 -0.03187 -0.07155 0.13064 85 2S 0.17452 0.12258 -0.13160 -0.08938 0.10839 86 11 C 1S -0.00253 -0.00668 -0.00020 -0.00410 0.01036 87 2S -0.20828 -0.26545 -0.14620 0.13879 0.02594 88 2PX 0.00404 -0.03780 -0.01324 -0.01512 0.00927 89 2PY 0.00567 0.02711 -0.00856 -0.05982 0.11747 90 2PZ 0.11282 0.08323 0.08275 -0.05005 -0.00613 91 3S -0.06004 0.03424 0.42591 -0.05639 -0.66574 92 3PX 0.01436 0.07865 0.04298 0.02157 -0.09012 93 3PY -0.23012 -0.15590 -0.49576 0.15757 0.01466 94 3PZ -0.28818 -0.28106 -0.12160 0.13764 0.63516 95 4XX -0.03943 -0.13872 -0.04786 -0.07359 -0.01579 96 4YY -0.04824 0.02723 0.02296 -0.09194 -0.03173 97 4ZZ 0.10658 0.09863 0.04369 0.14750 0.05788 98 4XY 0.08957 -0.06404 0.12683 -0.02727 0.00027 99 4XZ 0.01695 0.00993 0.05136 -0.02414 -0.02195 100 4YZ -0.06174 -0.20363 0.00866 -0.00687 0.10840 101 12 H 1S 0.08778 0.13919 0.03108 -0.07642 -0.12840 102 2S 0.17130 0.12184 0.13035 -0.09539 -0.10569 103 13 H 1S -0.09301 0.08531 -0.23530 0.01792 -0.39379 104 2S -0.10816 0.06472 -0.08212 -0.12909 -0.01822 105 14 H 1S -0.09624 0.08456 0.23542 0.02753 0.39315 106 2S -0.11234 0.06396 0.08045 -0.12978 0.02232 107 15 C 1S -0.00066 0.00407 -0.02065 -0.01071 0.00784 108 2S 0.45492 0.12159 -0.60860 0.14491 -0.09535 109 2PX 0.14523 -0.15199 -0.17990 0.03412 0.04689 110 2PY -0.25237 -0.05559 -0.01653 -0.10118 0.06050 111 2PZ 0.08129 0.05662 -0.07381 -0.01425 -0.10596 112 3S -0.47365 -0.13115 1.62568 0.20135 -0.20821 113 3PX -0.33073 0.05323 -0.15158 0.14173 -0.11273 114 3PY 0.30070 0.12736 -0.90520 0.23377 -0.50921 115 3PZ -0.32766 -0.19005 -0.16121 0.14056 0.64070 116 4XX 0.27155 0.05875 0.06980 -0.00284 0.06478 117 4YY -0.34268 -0.04219 -0.01619 -0.20462 -0.04525 118 4ZZ -0.00599 -0.02258 -0.00455 0.16287 -0.00565 119 4XY -0.24543 -0.00561 -0.04704 -0.07023 -0.03741 120 4XZ -0.22734 0.12158 0.08051 0.14875 -0.03337 121 4YZ 0.06764 0.12005 0.02168 0.04151 -0.13803 122 16 H 1S 0.03459 0.04755 -0.10491 -0.05701 0.15001 123 2S -0.12894 -0.10185 -0.08677 0.03917 0.32533 124 17 C 1S -0.00061 0.00407 0.02050 -0.01126 -0.00747 125 2S 0.45670 0.12248 0.60999 0.13915 0.09097 126 2PX 0.14424 -0.15191 0.18033 0.03053 -0.04797 127 2PY 0.25310 0.05567 -0.01528 0.10333 0.05736 128 2PZ 0.08214 0.05689 0.07363 -0.01168 0.10625 129 3S -0.47272 -0.13213 -1.62260 0.23204 0.20055 130 3PX -0.31781 0.05544 0.15368 0.14514 0.10819 131 3PY -0.29214 -0.12579 -0.90787 -0.23788 -0.50154 132 3PZ -0.32710 -0.19030 0.16281 0.11715 -0.64473 133 4XX 0.27091 0.05866 -0.06956 -0.00408 -0.06455 134 4YY -0.34234 -0.04202 0.01354 -0.20337 0.05147 135 4ZZ -0.00598 -0.02285 0.00638 0.16306 0.00061 136 4XY 0.24857 0.00602 -0.04571 0.06944 -0.03964 137 4XZ -0.22498 0.12171 -0.07889 0.15055 0.02872 138 4YZ -0.06911 -0.12011 0.02117 -0.04631 -0.13672 139 18 H 1S 0.03633 0.04797 0.10426 -0.06352 -0.14799 140 2S -0.12773 -0.10157 0.08710 0.02701 -0.32623 141 19 C 1S -0.01799 -0.01695 -0.00014 -0.02282 0.00036 142 2S -0.08055 0.02661 -0.00267 -0.41171 0.00622 143 2PX 0.00552 0.05610 -0.00044 -0.06325 0.00097 144 2PY 0.00063 0.00006 -0.02657 0.00448 0.28899 145 2PZ -0.00976 0.00403 -0.00005 -0.00532 0.00015 146 3S 0.41610 0.34298 0.00732 1.13599 -0.01707 147 3PX 0.21509 0.31968 0.00148 0.19960 -0.00286 148 3PY 0.00056 -0.00002 0.12584 -0.00214 -0.11799 149 3PZ -0.05188 0.15543 -0.00346 -0.57135 0.00880 150 4XX 0.05517 0.03311 0.00064 0.09552 -0.00157 151 4YY -0.06978 -0.21966 0.00053 0.07353 -0.00111 152 4ZZ 0.01907 0.18016 -0.00102 -0.14405 0.00233 153 4XY -0.00073 -0.00005 0.10988 -0.00640 -0.40431 154 4XZ -0.09099 -0.03679 -0.00126 -0.20036 0.00299 155 4YZ -0.00034 -0.00011 -0.13465 0.00596 0.34391 156 20 H 1S -0.08697 -0.28721 0.00085 0.13641 -0.00215 157 2S -0.01659 -0.01118 0.00010 0.03076 -0.00054 158 21 H 1S -0.01824 0.03632 -0.00092 -0.15059 0.00238 159 2S 0.04586 0.08254 -0.00071 -0.12689 0.00198 160 22 O 1S 0.02457 0.00600 -0.01741 0.01302 0.01369 161 2S -0.08337 0.15946 -0.21986 0.21047 -0.18589 162 2PX -0.19591 0.03183 -0.04085 0.02811 0.13704 163 2PY -0.06348 0.05327 -0.01668 -0.04519 -0.19408 164 2PZ 0.06642 0.04411 0.03123 -0.01962 -0.16391 165 3S -0.20687 -0.32473 0.69646 -0.76987 0.16901 166 3PX 0.15779 -0.12191 0.17764 0.03344 -0.17267 167 3PY -0.00192 -0.11397 0.22398 -0.13904 0.25715 168 3PZ -0.01595 -0.08030 -0.07498 -0.03203 0.29603 169 4XX 0.15432 0.09501 -0.16873 -0.13261 -0.00341 170 4YY 0.01821 0.05227 -0.02476 0.13333 0.08876 171 4ZZ -0.13540 -0.04574 0.05879 0.10815 -0.12908 172 4XY 0.11346 -0.05968 -0.01425 0.16453 -0.12931 173 4XZ -0.07811 0.12688 0.03265 -0.24222 0.03221 174 4YZ -0.05067 -0.09147 -0.23337 0.03090 0.16445 175 23 O 1S 0.02486 0.00605 0.01759 0.01243 -0.01406 176 2S -0.08019 0.16035 0.22226 0.21334 0.17936 177 2PX -0.19631 0.03197 0.04099 0.02361 -0.13789 178 2PY 0.06476 -0.05309 -0.01607 0.03982 -0.19546 179 2PZ 0.06616 0.04396 -0.03135 -0.01434 0.16440 180 3S -0.22014 -0.32771 -0.70597 -0.76707 -0.14564 181 3PX 0.15573 -0.12284 -0.17702 0.04051 0.17173 182 3PY 0.00065 0.11380 0.22578 0.14379 0.25315 183 3PZ -0.01374 -0.07970 0.07441 -0.04193 -0.29502 184 4XX 0.15444 0.09509 0.16725 -0.13474 0.00765 185 4YY 0.02255 0.05295 0.02656 0.13073 -0.09286 186 4ZZ -0.13719 -0.04596 -0.05777 0.11266 0.12568 187 4XY -0.11638 0.05907 -0.01633 -0.16794 -0.12407 188 4XZ -0.07738 0.12694 -0.03590 -0.24261 -0.02477 189 4YZ 0.05167 0.09151 -0.23362 -0.02287 0.16512 141 142 143 144 145 V V V V V Eigenvalues -- 1.98459 2.02642 2.03324 2.05959 2.06117 1 1 C 1S 0.01153 0.02282 -0.00459 0.02952 0.00210 2 2S 0.28627 -0.19095 0.17691 0.59343 0.07019 3 2PX -0.07213 0.07078 -0.02022 -0.12959 0.01913 4 2PY 0.03417 -0.04205 0.02198 -0.00842 0.01708 5 2PZ 0.00393 -0.02355 0.00864 0.10257 -0.01819 6 3S -0.76771 -0.19773 -0.30724 -1.10470 -0.27934 7 3PX 0.34606 -0.08705 0.20668 -0.05887 0.09708 8 3PY -0.56400 0.02937 0.03666 -0.45544 -0.00013 9 3PZ 0.21223 0.01404 0.08389 -0.68882 0.02265 10 4XX -0.07157 0.07438 0.01863 0.03515 0.00843 11 4YY 0.00244 0.21313 -0.07098 0.01182 -0.02589 12 4ZZ 0.03976 -0.24312 0.01432 -0.08565 0.00591 13 4XY 0.14739 0.24357 -0.07171 0.07434 0.00627 14 4XZ 0.14050 -0.16419 0.20487 0.10199 0.03558 15 4YZ 0.00124 -0.10036 -0.03319 0.19806 -0.04212 16 2 C 1S 0.01583 0.04038 -0.01635 0.01499 -0.01400 17 2S 0.42757 -0.57948 -0.06649 0.24488 -0.25303 18 2PX 0.05689 0.00456 0.04876 0.06173 -0.02566 19 2PY 0.09339 -0.21478 0.02865 0.05799 -0.04071 20 2PZ -0.02574 -0.00407 0.05250 -0.32790 -0.01630 21 3S -1.07334 0.20412 0.48476 -1.44275 0.87516 22 3PX -0.05784 0.03456 0.03651 0.19307 -0.04604 23 3PY 0.26013 0.63051 -0.08892 -0.93955 0.33393 24 3PZ -0.20863 -0.04131 -0.23923 0.73497 0.08806 25 4XX 0.07538 0.22113 -0.01357 -0.08110 -0.00167 26 4YY -0.32708 -0.15087 -0.02592 -0.10754 0.00806 27 4ZZ 0.17926 0.07066 0.03283 0.15564 0.02436 28 4XY -0.13511 0.02847 0.09211 0.07493 -0.05848 29 4XZ 0.05640 -0.03102 0.17367 -0.06730 -0.02560 30 4YZ -0.09930 0.02823 0.03603 0.34716 -0.01175 31 3 C 1S -0.01584 0.04037 -0.01633 -0.01462 -0.01429 32 2S -0.42770 -0.57940 -0.06648 -0.24109 -0.25755 33 2PX -0.05705 0.00506 0.04850 -0.06141 -0.02672 34 2PY 0.09347 0.21476 -0.02863 0.05775 0.04177 35 2PZ 0.02586 -0.00479 0.05365 0.32802 -0.01027 36 3S 1.07418 0.20278 0.48689 1.42570 0.90237 37 3PX 0.05801 0.03439 0.03690 -0.19259 -0.04977 38 3PY 0.25946 -0.62924 0.08711 -0.93495 -0.35132 39 3PZ 0.20774 -0.03950 -0.24177 -0.73565 0.07448 40 4XX -0.07577 0.22082 -0.01311 0.08159 -0.00029 41 4YY 0.32707 -0.15079 -0.02572 0.10726 0.01017 42 4ZZ -0.17884 0.07089 0.03224 -0.15615 0.02149 43 4XY -0.13512 -0.02822 -0.09225 0.07400 0.05994 44 4XZ -0.05650 -0.03132 0.17379 0.06697 -0.02436 45 4YZ -0.09898 -0.02891 -0.03488 0.34682 0.01826 46 4 C 1S -0.01151 0.02293 -0.00463 -0.02947 0.00158 47 2S -0.28617 -0.18876 0.17520 -0.59582 0.05951 48 2PX 0.07213 0.07026 -0.01981 0.12940 0.02143 49 2PY 0.03423 0.04212 -0.02196 -0.00786 -0.01722 50 2PZ -0.00390 -0.02356 0.00828 -0.10238 -0.02013 51 3S 0.76691 -0.20300 -0.30458 1.11002 -0.25987 52 3PX -0.34579 -0.08551 0.20701 0.05668 0.09881 53 3PY -0.56427 -0.02767 -0.03787 -0.45516 -0.00791 54 3PZ -0.21166 0.01480 0.08607 0.68831 0.03596 55 4XX 0.07113 0.07455 0.01900 -0.03514 0.00800 56 4YY -0.00207 0.21326 -0.07107 -0.00998 -0.02603 57 4ZZ -0.03970 -0.24351 0.01422 0.08424 0.00721 58 4XY 0.14693 -0.24379 0.07229 0.07395 -0.00476 59 4XZ -0.14050 -0.16369 0.20418 -0.10363 0.03381 60 4YZ 0.00165 0.09903 0.03389 0.19732 0.04555 61 5 H 1S -0.05072 0.18434 -0.15198 0.19742 -0.03272 62 2S -0.13132 0.01729 -0.01193 0.13210 0.01945 63 6 H 1S 0.07436 0.19247 0.03670 -0.02854 0.03675 64 2S 0.02967 -0.00534 0.09577 -0.16562 0.05802 65 7 H 1S 0.05067 0.18438 -0.15243 -0.19585 -0.03646 66 2S 0.13139 0.01701 -0.01257 -0.13245 0.01664 67 8 H 1S -0.07399 0.19303 0.03686 0.02842 0.03747 68 2S -0.02964 -0.00491 0.09654 0.16423 0.06134 69 9 C 1S -0.00853 0.01189 0.02553 -0.01953 0.01976 70 2S -0.09663 -0.04969 0.21560 -0.93481 0.08879 71 2PX 0.00129 -0.01041 -0.02017 -0.03603 0.03012 72 2PY 0.12569 0.05111 0.12703 -0.01660 0.14239 73 2PZ 0.03060 -0.03270 -0.00623 0.30996 -0.00324 74 3S 0.49053 -0.10346 -0.21031 3.60245 -0.38273 75 3PX 0.02074 0.02753 0.01346 0.17697 -0.09514 76 3PY -0.16933 -0.18374 -0.19013 2.01797 -0.02756 77 3PZ -0.54067 0.02836 0.13417 -1.84158 0.08645 78 4XX 0.08146 0.00502 0.25116 -0.03033 0.35641 79 4YY 0.03654 -0.00574 -0.20260 -0.05476 -0.26774 80 4ZZ -0.11538 0.04927 0.06812 0.16866 0.03492 81 4XY -0.04579 -0.03766 0.08245 -0.02557 -0.04270 82 4XZ -0.02139 -0.02826 0.02520 -0.09531 0.12038 83 4YZ 0.11000 0.33604 -0.02974 0.03666 0.08843 84 10 H 1S 0.12956 0.19252 -0.01126 0.16088 0.15570 85 2S 0.04847 -0.08717 -0.02984 0.68343 -0.02373 86 11 C 1S 0.00854 0.01185 0.02559 0.01914 0.02012 87 2S 0.09626 -0.05181 0.21890 0.93247 0.10617 88 2PX -0.00127 -0.01039 -0.02006 0.03540 0.03072 89 2PY 0.12572 -0.05097 -0.12711 -0.01391 -0.14268 90 2PZ -0.03049 -0.03196 -0.00740 -0.30987 -0.00896 91 3S -0.49023 -0.09624 -0.22154 -3.59479 -0.44961 92 3PX -0.02078 0.02766 0.01276 -0.17444 -0.09832 93 3PY -0.16928 0.17918 0.19690 2.01723 0.06483 94 3PZ 0.54045 0.02479 0.13976 1.83917 0.12063 95 4XX -0.08132 0.00502 0.25129 0.02355 0.35686 96 4YY -0.03640 -0.00597 -0.20237 0.05998 -0.26669 97 4ZZ 0.11518 0.04970 0.06751 -0.16943 0.03185 98 4XY -0.04581 0.03759 -0.08257 -0.02602 0.04214 99 4XZ 0.02141 -0.02848 0.02578 0.09245 0.12215 100 4YZ 0.10993 -0.33597 0.02981 0.03752 -0.08771 101 12 H 1S -0.12943 0.19279 -0.01172 -0.16320 0.15271 102 2S -0.04839 -0.08569 -0.03204 -0.68294 -0.03635 103 13 H 1S -0.40736 0.25308 -0.06125 -0.01508 -0.02905 104 2S -0.08389 0.18089 -0.04871 0.22249 0.04603 105 14 H 1S 0.40747 0.25327 -0.06130 0.01621 -0.02861 106 2S 0.08418 0.18118 -0.04916 -0.22272 0.04191 107 15 C 1S -0.01387 0.01411 0.02074 0.00900 -0.00130 108 2S 0.18431 0.00403 -0.33987 -0.32747 0.15949 109 2PX 0.03999 -0.06963 0.10323 -0.14073 -0.06725 110 2PY 0.05857 -0.00669 0.10425 0.05042 -0.03099 111 2PZ 0.03633 -0.00119 -0.11840 -0.11840 0.06484 112 3S 0.02345 -0.28363 -0.50328 -0.11161 -0.25514 113 3PX -0.30124 0.07381 0.01413 -0.82815 -0.12012 114 3PY -0.36348 0.06116 -0.57665 -0.01218 0.09407 115 3PZ 0.30173 0.11862 0.52007 0.14526 -0.45428 116 4XX -0.00425 0.05756 0.16289 0.07230 0.04954 117 4YY 0.08918 0.04337 0.14589 -0.09096 0.03839 118 4ZZ -0.09590 -0.06142 -0.28724 0.10760 -0.12792 119 4XY -0.07154 0.17578 -0.04395 0.00163 -0.02416 120 4XZ 0.05076 0.10056 -0.06988 0.03319 0.06178 121 4YZ -0.18800 0.25905 0.26551 0.08765 -0.11235 122 16 H 1S 0.05005 0.19579 0.46771 0.00753 -0.05644 123 2S 0.20397 0.04944 0.26331 0.00090 -0.18057 124 17 C 1S 0.01387 0.01420 0.02077 -0.00903 -0.00144 125 2S -0.18443 0.00424 -0.33857 0.32551 0.16577 126 2PX -0.04004 -0.06963 0.10360 0.14157 -0.06460 127 2PY 0.05848 0.00661 -0.10418 0.05018 0.03192 128 2PZ -0.03635 -0.00160 -0.11810 0.11760 0.06695 129 3S -0.02397 -0.28627 -0.50567 0.11762 -0.25391 130 3PX 0.30044 0.07112 0.01625 0.82993 -0.10454 131 3PY -0.36308 -0.06133 0.57600 -0.01236 -0.09433 132 3PZ -0.30183 0.12113 0.51867 -0.13806 -0.45612 133 4XX 0.00446 0.05795 0.16273 -0.07342 0.04832 134 4YY -0.08903 0.04321 0.14608 0.08966 0.04003 135 4ZZ 0.09560 -0.06154 -0.28752 -0.10445 -0.13001 136 4XY -0.07180 -0.17557 0.04410 0.00054 0.02420 137 4XZ -0.05112 0.10056 -0.06985 -0.03425 0.06126 138 4YZ -0.18793 -0.25895 -0.26507 0.08598 0.11413 139 18 H 1S -0.04997 0.19660 0.46756 -0.00765 -0.05628 140 2S -0.20393 0.05031 0.26327 0.00172 -0.18021 141 19 C 1S 0.00000 -0.01365 0.03827 0.00015 -0.02456 142 2S 0.00052 -0.17879 0.09880 0.00004 0.00224 143 2PX 0.00018 -0.01521 -0.06594 0.00014 0.00670 144 2PY -0.18169 -0.00001 -0.00001 0.05004 0.00057 145 2PZ -0.00011 -0.00520 0.04075 0.00091 -0.10659 146 3S -0.00052 0.67202 -0.86403 -0.00293 0.49006 147 3PX -0.00042 0.20382 -0.24639 0.00696 -0.66802 148 3PY 0.23545 -0.00001 0.00007 0.04948 0.00066 149 3PZ 0.00047 -0.14732 0.02286 0.00666 -0.65934 150 4XX -0.00010 -0.01099 -0.02269 -0.00460 0.48230 151 4YY -0.00005 0.07663 0.30919 0.00232 -0.31564 152 4ZZ 0.00011 -0.06175 -0.28010 0.00209 -0.14731 153 4XY 0.35290 -0.00001 0.00020 0.08679 0.00068 154 4XZ 0.00049 -0.00713 -0.03861 -0.00099 0.16614 155 4YZ -0.33383 0.00008 0.00018 0.05819 0.00064 156 20 H 1S -0.00030 -0.04845 0.31563 -0.00329 0.23323 157 2S 0.00003 0.00492 0.07686 -0.00181 0.18619 158 21 H 1S -0.00005 -0.04056 0.10481 0.00567 -0.62355 159 2S -0.00004 -0.02660 0.01191 0.00266 -0.26661 160 22 O 1S -0.02122 -0.00016 -0.00136 -0.01357 -0.00390 161 2S 0.10883 0.12526 -0.42403 -0.12594 0.14841 162 2PX -0.11781 0.03012 -0.08672 0.02486 -0.11113 163 2PY 0.20469 0.02012 -0.06250 0.04419 0.06003 164 2PZ 0.07444 0.02246 0.04196 0.06001 -0.07520 165 3S 0.19259 -0.31666 0.88350 0.63700 -0.20599 166 3PX 0.17027 0.04342 0.16710 0.13863 0.32392 167 3PY -0.15079 -0.14400 0.13048 -0.00853 -0.09111 168 3PZ -0.05377 -0.15110 -0.14315 -0.18433 0.31487 169 4XX 0.15140 -0.08266 0.03246 -0.10608 -0.03878 170 4YY -0.22472 0.08467 -0.10481 -0.12319 -0.06585 171 4ZZ 0.04751 0.01839 -0.09349 0.14156 0.15156 172 4XY 0.06658 0.00548 -0.05634 -0.07214 0.25454 173 4XZ 0.07794 -0.07744 -0.16785 -0.22431 0.20534 174 4YZ -0.00793 -0.01751 0.04386 -0.01219 0.20785 175 23 O 1S 0.02121 -0.00019 -0.00131 0.01363 -0.00365 176 2S -0.10872 0.12528 -0.42386 0.12497 0.15100 177 2PX 0.11764 0.03034 -0.08679 -0.02258 -0.11160 178 2PY 0.20449 -0.02024 0.06271 0.04491 -0.05928 179 2PZ -0.07432 0.02251 0.04179 -0.05846 -0.07631 180 3S -0.19248 -0.31551 0.88150 -0.63660 -0.21826 181 3PX -0.17013 0.04353 0.16646 -0.14521 0.32135 182 3PY -0.15059 0.14408 -0.13053 -0.00948 0.09096 183 3PZ 0.05384 -0.15122 -0.14268 0.17832 0.31834 184 4XX -0.15105 -0.08289 0.03260 0.10686 -0.03663 185 4YY 0.22452 0.08467 -0.10439 0.12491 -0.06333 186 4ZZ -0.04764 0.01857 -0.09382 -0.14442 0.14865 187 4XY 0.06684 -0.00538 0.05634 -0.06749 -0.25596 188 4XZ -0.07726 -0.07772 -0.16723 0.22095 0.20953 189 4YZ -0.00768 0.01767 -0.04385 -0.00758 -0.20802 146 147 148 149 150 V V V V V Eigenvalues -- 2.10107 2.10347 2.13526 2.20948 2.21994 1 1 C 1S 0.00997 0.00402 0.00935 0.00073 0.01511 2 2S 0.01578 0.14471 0.11104 -0.45231 -0.00253 3 2PX -0.01398 -0.06385 -0.00020 0.15744 0.09217 4 2PY -0.03029 0.01118 0.02088 -0.02946 0.00884 5 2PZ -0.08096 -0.03988 0.02348 -0.11073 -0.06085 6 3S -0.34014 -0.19271 -0.23650 0.01236 -0.54481 7 3PX -0.02680 0.28236 0.10040 0.02256 0.28130 8 3PY 0.06119 -0.12142 -0.06147 0.02286 -0.03010 9 3PZ -0.38398 0.69457 -0.14858 0.49695 -0.06684 10 4XX -0.40372 0.21295 -0.14271 0.25892 -0.08461 11 4YY 0.10621 0.04692 0.01513 -0.11963 0.06427 12 4ZZ 0.31145 -0.26977 0.13997 -0.05199 0.05828 13 4XY 0.22550 0.10524 0.02745 -0.03192 0.04262 14 4XZ -0.20081 0.14522 -0.03628 -0.00297 0.22891 15 4YZ 0.35788 0.40976 -0.02639 0.18475 -0.02389 16 2 C 1S -0.01790 0.00209 -0.00584 0.01224 -0.06734 17 2S -0.01603 -0.05025 -0.06293 -0.64454 -0.65533 18 2PX -0.03002 0.06920 -0.00488 0.08520 -0.00600 19 2PY 0.01116 -0.03412 -0.02623 -0.23380 -0.03895 20 2PZ 0.02203 -0.00197 -0.04324 0.19515 -0.04409 21 3S 0.44724 0.16629 0.21867 0.46389 2.77305 22 3PX 0.24861 -0.21882 -0.06903 0.57661 -0.30352 23 3PY 0.25536 0.04566 0.23539 1.27431 1.07638 24 3PZ 0.01142 0.37273 -0.11260 -0.15646 0.33530 25 4XX 0.02993 -0.01737 -0.08865 0.12034 0.07871 26 4YY -0.01057 0.18719 -0.01416 -0.15626 0.07253 27 4ZZ -0.02788 -0.13782 0.12099 0.16106 -0.09042 28 4XY 0.15188 -0.19447 -0.09718 0.20898 -0.01339 29 4XZ 0.16920 -0.10862 -0.06383 0.10408 0.03899 30 4YZ 0.05077 -0.02857 -0.13303 0.08549 0.03328 31 3 C 1S -0.01787 -0.00242 -0.00591 -0.01196 -0.06744 32 2S -0.01912 0.04865 -0.06424 0.64740 -0.65104 33 2PX -0.02838 -0.06992 -0.00505 -0.08516 -0.00627 34 2PY -0.00979 -0.03401 0.02648 -0.23403 0.03742 35 2PZ 0.02245 0.00263 -0.04269 -0.19484 -0.04503 36 3S 0.45454 -0.15502 0.22367 -0.47579 2.76896 37 3PX 0.24273 0.22476 -0.07022 -0.57417 -0.30515 38 3PY -0.26142 0.03834 -0.23797 1.27881 -1.06876 39 3PZ 0.02069 -0.37320 -0.11371 0.15510 0.33571 40 4XX 0.03025 0.01860 -0.08854 -0.12028 0.07807 41 4YY -0.00694 -0.18786 -0.01388 0.15574 0.07317 42 4ZZ -0.03092 0.13744 0.12072 -0.16083 -0.09133 43 4XY -0.14695 -0.19798 0.09734 0.20892 0.01392 44 4XZ 0.16650 0.11246 -0.06368 -0.10421 0.03861 45 4YZ -0.05045 -0.02971 0.13350 0.08540 -0.03302 46 4 C 1S 0.01000 -0.00375 0.00928 -0.00078 0.01514 47 2S 0.01767 -0.14405 0.10992 0.45261 -0.00007 48 2PX -0.01502 0.06360 0.00007 -0.15774 0.09133 49 2PY 0.02970 0.01174 -0.02096 -0.02946 -0.00891 50 2PZ -0.08226 0.03780 0.02330 0.11092 -0.06020 51 3S -0.34292 0.18340 -0.23448 -0.01090 -0.54560 52 3PX -0.02162 -0.28318 0.10050 -0.02386 0.28195 53 3PY -0.05840 -0.12333 0.06059 0.02229 0.03025 54 3PZ -0.36511 -0.70333 -0.14735 -0.49709 -0.07097 55 4XX -0.39825 -0.22278 -0.14302 -0.25922 -0.08584 56 4YY 0.10676 -0.04389 0.01523 0.11942 0.06475 57 4ZZ 0.30528 0.27690 0.14021 0.05233 0.05864 58 4XY -0.22844 0.09907 -0.02773 -0.03215 -0.04254 59 4XZ -0.19659 -0.14998 -0.03624 0.00214 0.22987 60 4YZ -0.36752 0.40152 0.02728 0.18390 0.02522 61 5 H 1S 0.42516 -0.10952 0.05800 -0.12386 -0.06769 62 2S 0.03176 -0.21418 0.04321 -0.11573 0.02404 63 6 H 1S -0.39376 0.19265 -0.05483 0.04564 0.02458 64 2S 0.01331 0.20892 -0.05932 0.18691 0.04801 65 7 H 1S 0.42224 0.12007 0.05774 0.12470 -0.06727 66 2S 0.02632 0.21490 0.04287 0.11566 0.02463 67 8 H 1S -0.38877 -0.20193 -0.05469 -0.04651 0.02403 68 2S 0.01896 -0.20824 -0.05902 -0.18689 0.04671 69 9 C 1S 0.00210 0.00030 -0.01751 0.02982 0.04148 70 2S -0.02808 0.00454 -0.40624 0.35423 0.51119 71 2PX -0.02682 0.02889 0.02866 0.02096 -0.05966 72 2PY -0.02486 -0.06572 -0.12466 -0.03643 0.16879 73 2PZ -0.05318 -0.02163 0.07837 -0.00730 -0.05245 74 3S -0.10143 -0.09947 0.27515 -2.91192 -1.54331 75 3PX -0.02868 -0.04926 -0.03496 -0.39559 0.05355 76 3PY 0.03536 0.25658 0.27283 -1.76639 -0.01386 77 3PZ 0.18653 0.20163 -0.28308 1.23456 0.72861 78 4XX 0.09082 0.03294 -0.08242 -0.20438 0.41545 79 4YY 0.11578 -0.01849 0.17031 -0.05814 -0.18060 80 4ZZ -0.23918 -0.00930 -0.10467 0.19930 -0.20422 81 4XY 0.06690 0.06491 -0.04707 -0.11482 -0.02699 82 4XZ 0.13981 -0.13557 0.01561 0.25464 0.09420 83 4YZ 0.06692 -0.08757 0.06111 0.07972 0.14770 84 10 H 1S 0.11748 -0.04347 0.08394 -0.17174 0.26383 85 2S -0.12537 0.02027 0.11402 -0.52681 -0.15232 86 11 C 1S 0.00221 -0.00025 -0.01746 -0.03001 0.04137 87 2S -0.02663 -0.00592 -0.40444 -0.35675 0.50909 88 2PX -0.02609 -0.02953 0.02863 -0.02070 -0.05979 89 2PY 0.02653 -0.06504 0.12472 -0.03552 -0.16886 90 2PZ -0.05371 0.02054 0.07788 0.00752 -0.05234 91 3S -0.11466 0.09778 0.26694 2.91876 -1.52800 92 3PX -0.03034 0.04867 -0.03478 0.39481 0.05544 93 3PY -0.03598 0.25609 -0.26880 -1.76670 0.00504 94 3PZ 0.19619 -0.19742 -0.27864 -1.23712 0.72129 95 4XX 0.09128 -0.03113 -0.08259 0.20245 0.41719 96 4YY 0.11510 0.02151 0.17034 0.05950 -0.18048 97 4ZZ -0.23906 0.00380 -0.10477 -0.19892 -0.20551 98 4XY -0.06847 0.06344 0.04713 -0.11500 0.02644 99 4XZ 0.13651 0.13857 0.01519 -0.25483 0.09334 100 4YZ -0.06514 -0.08952 -0.06103 0.08038 -0.14714 101 12 H 1S 0.11596 0.04627 0.08344 0.17059 0.26495 102 2S -0.12663 -0.02335 0.11255 0.52719 -0.14940 103 13 H 1S 0.00762 0.13024 0.02957 -0.32414 -0.11789 104 2S 0.11495 -0.03321 0.10945 -0.32267 0.18301 105 14 H 1S 0.00941 -0.12933 0.02973 0.32482 -0.11625 106 2S 0.11306 0.03613 0.10892 0.32201 0.18485 107 15 C 1S 0.01109 0.02140 0.02134 0.04395 0.02183 108 2S -0.20912 0.19107 0.31412 0.44574 0.50973 109 2PX -0.00556 0.09934 -0.06202 0.14007 -0.15075 110 2PY 0.04228 -0.05207 -0.07695 0.10100 -0.12517 111 2PZ -0.06144 -0.08857 0.06045 0.12821 0.01285 112 3S 0.00027 -0.74055 -0.60160 -1.51800 -1.14240 113 3PX -0.14875 -0.33712 0.09441 0.19721 -0.17218 114 3PY -0.13211 -0.25280 0.18507 0.22440 0.22192 115 3PZ 0.10902 0.87967 -0.43699 -1.52194 -0.71078 116 4XX 0.08878 0.19875 -0.11267 0.01327 -0.15426 117 4YY 0.05708 0.00452 0.07442 -0.09823 -0.07593 118 4ZZ -0.06698 -0.24304 0.04579 0.06751 0.17802 119 4XY -0.00285 -0.05357 -0.00832 -0.09384 0.01148 120 4XZ -0.03773 -0.06902 0.00486 -0.18423 -0.16364 121 4YZ -0.01418 -0.11530 0.03641 -0.17804 -0.13478 122 16 H 1S 0.08661 0.39069 -0.03553 -0.24160 -0.20392 123 2S 0.01465 0.35316 -0.11706 -0.36050 -0.08977 124 17 C 1S 0.01159 -0.02110 0.02130 -0.04403 0.02166 125 2S -0.20427 -0.19640 0.31477 -0.44903 0.50782 126 2PX -0.00273 -0.09960 -0.06181 -0.13917 -0.15194 127 2PY -0.04112 -0.05316 0.07710 0.10024 0.12541 128 2PZ -0.06323 0.08703 0.06082 -0.12849 0.01243 129 3S -0.01546 0.74007 -0.60005 1.52348 -1.13719 130 3PX -0.15627 0.33313 0.09613 -0.19667 -0.17255 131 3PY 0.13967 -0.24937 -0.18531 0.22571 -0.22214 132 3PZ 0.12872 -0.87662 -0.43740 1.52602 -0.70662 133 4XX 0.09370 -0.19607 -0.11306 -0.01237 -0.15470 134 4YY 0.05724 -0.00283 0.07464 0.09898 -0.07574 135 4ZZ -0.07303 0.24071 0.04576 -0.06871 0.17853 136 4XY 0.00438 -0.05388 0.00806 -0.09383 -0.01202 137 4XZ -0.03976 0.06826 0.00475 0.18479 -0.16209 138 4YZ 0.01714 -0.11542 -0.03667 -0.17898 0.13407 139 18 H 1S 0.09577 -0.38795 -0.03565 0.24307 -0.20380 140 2S 0.02263 -0.35275 -0.11738 0.36112 -0.08891 141 19 C 1S 0.01011 0.00010 0.01425 0.00010 -0.03700 142 2S 0.19297 0.00241 -0.14284 0.00173 -0.59918 143 2PX 0.03881 0.00054 -0.07228 0.00031 -0.11558 144 2PY 0.00028 -0.02570 -0.00003 -0.05716 -0.00019 145 2PZ -0.00363 -0.00013 0.03849 -0.00004 -0.00152 146 3S -0.39816 -0.00409 -0.49076 -0.00389 1.43302 147 3PX -0.30662 -0.00419 -0.22716 -0.00425 1.45478 148 3PY -0.00037 0.02808 0.00028 0.05275 0.00011 149 3PZ 0.06250 0.00053 -0.62122 -0.00055 0.27899 150 4XX 0.00409 0.00039 0.05092 0.00101 -0.37221 151 4YY -0.02267 -0.00050 0.23092 -0.00050 0.18421 152 4ZZ 0.01049 0.00003 -0.33077 -0.00056 0.21768 153 4XY 0.00109 -0.08821 0.00029 -0.04516 0.00029 154 4XZ 0.15178 0.00226 -0.63676 0.00125 -0.30926 155 4YZ 0.00144 -0.11930 0.00001 -0.08202 -0.00012 156 20 H 1S 0.00324 -0.00004 0.64068 0.00102 -0.42692 157 2S 0.06542 0.00085 0.10296 0.00063 -0.24850 158 21 H 1S -0.05024 -0.00116 0.12873 -0.00138 0.43678 159 2S -0.05068 -0.00081 -0.16290 -0.00096 0.34643 160 22 O 1S -0.00235 -0.00462 0.00356 0.00652 0.01297 161 2S -0.07616 0.15850 -0.36321 0.32734 0.15801 162 2PX -0.06449 0.11165 0.04667 0.08139 0.10146 163 2PY 0.03199 -0.00662 -0.12843 0.06022 -0.06354 164 2PZ 0.00870 -0.04898 -0.15346 0.02261 -0.00670 165 3S 0.20130 -0.10806 0.74242 -1.01518 -0.60523 166 3PX 0.08183 -0.16971 0.11389 -0.46174 -0.09032 167 3PY -0.01045 0.07046 0.26959 -0.20134 -0.15075 168 3PZ 0.04595 0.13078 0.32994 -0.09266 -0.19466 169 4XX 0.07251 -0.05860 -0.12557 -0.05900 0.04483 170 4YY -0.04888 0.16573 -0.11985 0.03730 0.11613 171 4ZZ -0.05725 -0.05883 0.17075 0.12357 -0.09253 172 4XY -0.02741 0.03465 0.05206 -0.06487 -0.06605 173 4XZ 0.07580 0.10451 0.05540 -0.11029 0.02825 174 4YZ 0.02127 -0.10816 0.23209 -0.03371 -0.00924 175 23 O 1S -0.00246 0.00455 0.00360 -0.00661 0.01300 176 2S -0.07181 -0.15960 -0.36328 -0.32837 0.15569 177 2PX -0.06150 -0.11333 0.04662 -0.08218 0.10074 178 2PY -0.03186 -0.00765 0.12877 0.05976 0.06405 179 2PZ 0.00743 0.04927 -0.15352 -0.02239 -0.00658 180 3S 0.19752 0.11158 0.74170 1.01919 -0.60036 181 3PX 0.07701 0.17192 0.11378 0.46280 -0.08801 182 3PY 0.00871 0.07122 -0.26997 -0.20209 0.14980 183 3PZ 0.04910 -0.12961 0.33009 0.09323 -0.19476 184 4XX 0.07091 0.06033 -0.12541 0.05865 0.04528 185 4YY -0.04481 -0.16664 -0.11939 -0.03785 0.11582 186 4ZZ -0.05842 0.05735 0.17019 -0.12319 -0.09313 187 4XY 0.02659 0.03507 -0.05233 -0.06542 0.06597 188 4XZ 0.07811 -0.10248 0.05565 0.10985 0.02822 189 4YZ -0.01865 -0.10880 -0.23234 -0.03354 0.00945 151 152 153 154 155 V V V V V Eigenvalues -- 2.22746 2.24038 2.27068 2.29008 2.30055 1 1 C 1S 0.01609 -0.00832 0.01541 0.01215 -0.00377 2 2S 0.21883 -0.13871 0.16929 -0.16406 -0.21012 3 2PX 0.00321 0.00833 0.05518 0.02642 -0.02064 4 2PY 0.06124 -0.00160 0.06353 -0.08032 -0.04483 5 2PZ -0.05629 0.03040 0.00781 -0.01151 -0.03252 6 3S -1.07755 0.65389 -0.44287 -0.10758 0.74686 7 3PX 0.31156 -0.49082 0.26140 0.03343 0.07589 8 3PY -0.40419 0.03405 -0.08205 0.14991 0.13033 9 3PZ 0.54833 -0.20786 -0.19467 -0.00050 0.09704 10 4XX 0.06484 0.01128 -0.05835 0.02995 -0.00282 11 4YY 0.04239 -0.01076 -0.02741 0.20435 -0.07563 12 4ZZ -0.15657 0.02466 0.09786 -0.17492 0.14311 13 4XY 0.13207 -0.21732 -0.08680 0.01753 0.23384 14 4XZ -0.14291 -0.23018 0.30815 0.18168 0.14718 15 4YZ -0.02850 -0.12468 -0.00687 -0.05854 0.23022 16 2 C 1S 0.00736 0.02120 -0.03557 0.00922 -0.00101 17 2S -0.40862 0.00011 -0.15878 0.21257 0.42020 18 2PX 0.04251 -0.05792 0.07165 0.00524 -0.05386 19 2PY -0.11610 -0.03799 0.02736 0.03050 0.13419 20 2PZ 0.13949 -0.15710 -0.07574 0.01092 0.03704 21 3S 0.73415 -0.50832 0.95691 -0.69154 -0.17936 22 3PX -0.09568 -0.27784 -0.04860 0.64846 -0.01653 23 3PY 0.80420 -0.23341 0.42881 -0.19995 -0.54299 24 3PZ -0.18543 0.18969 0.11044 -0.01538 0.20249 25 4XX 0.19389 -0.08942 0.08258 -0.12317 -0.00733 26 4YY -0.10131 -0.04326 0.02508 -0.01680 0.11561 27 4ZZ -0.00052 0.15704 -0.07851 0.10989 -0.18691 28 4XY -0.08893 -0.05742 -0.06799 0.46926 0.16341 29 4XZ -0.05711 -0.06510 -0.13155 0.19612 0.11520 30 4YZ 0.00060 -0.02075 0.09380 -0.00435 -0.06084 31 3 C 1S -0.00734 -0.02109 -0.03558 0.00933 0.00117 32 2S 0.40908 0.00147 -0.16141 0.21679 -0.41822 33 2PX -0.04258 0.05799 0.07190 0.00473 0.05375 34 2PY -0.11623 -0.03811 -0.02656 -0.03163 0.13403 35 2PZ -0.13951 0.15721 -0.07568 0.01090 -0.03675 36 3S -0.73549 0.50264 0.96023 -0.69729 0.17185 37 3PX 0.09645 0.27914 -0.04812 0.64781 0.02092 38 3PY 0.80521 -0.23165 -0.43314 0.20603 -0.54046 39 3PZ 0.18452 -0.19021 0.10951 -0.01365 -0.20312 40 4XX -0.19407 0.08906 0.08268 -0.12331 0.00615 41 4YY 0.10100 0.04324 0.02459 -0.01604 -0.11565 42 4ZZ 0.00096 -0.15684 -0.07767 0.10866 0.18781 43 4XY -0.08892 -0.05816 0.06810 -0.47029 0.15999 44 4XZ 0.05712 0.06528 -0.13199 0.19705 -0.11353 45 4YZ 0.00060 -0.02080 -0.09391 0.00480 -0.06042 46 4 C 1S -0.01607 0.00832 0.01546 0.01206 0.00380 47 2S -0.21823 0.13823 0.16951 -0.16570 0.20876 48 2PX -0.00328 -0.00850 0.05546 0.02612 0.02072 49 2PY 0.06118 -0.00139 -0.06354 0.08055 -0.04419 50 2PZ 0.05633 -0.03043 0.00764 -0.01159 0.03249 51 3S 1.07680 -0.65292 -0.44683 -0.09933 -0.74647 52 3PX -0.31179 0.49058 0.26219 0.03241 -0.07618 53 3PY -0.40467 0.03400 0.08305 -0.15107 0.12910 54 3PZ -0.54855 0.20793 -0.19386 -0.00075 -0.09623 55 4XX -0.06518 -0.01089 -0.05763 0.03002 0.00312 56 4YY -0.04254 0.01094 -0.02745 0.20404 0.07730 57 4ZZ 0.15699 -0.02512 0.09717 -0.17430 -0.14479 58 4XY 0.13188 -0.21711 0.08747 -0.01849 0.23358 59 4XZ 0.14287 0.23014 0.30793 0.18200 -0.14684 60 4YZ -0.02858 -0.12478 0.00741 0.05734 0.23068 61 5 H 1S 0.06635 0.05875 -0.13556 -0.06065 -0.04729 62 2S -0.18145 0.12056 0.07095 -0.01354 -0.13102 63 6 H 1S 0.25985 -0.07058 -0.01456 0.12675 -0.16079 64 2S 0.16412 -0.13777 -0.03904 -0.01834 0.01508 65 7 H 1S -0.06589 -0.05862 -0.13566 -0.06084 0.04680 66 2S 0.18160 -0.12086 0.07062 -0.01407 0.13076 67 8 H 1S -0.26035 0.07063 -0.01389 0.12538 0.16204 68 2S -0.16411 0.13783 -0.03853 -0.01882 -0.01510 69 9 C 1S 0.01113 -0.02977 0.00203 0.00012 -0.00262 70 2S 0.40329 -0.29933 -0.33368 -0.06881 0.23714 71 2PX -0.01838 0.00577 0.01940 -0.03237 -0.01891 72 2PY -0.00825 0.11879 -0.14110 -0.02148 -0.04467 73 2PZ -0.08057 0.08548 0.06199 0.00880 -0.13713 74 3S -2.15272 1.81173 -0.23470 0.24375 -0.07855 75 3PX 0.11374 0.07415 0.01086 -0.14180 -0.18305 76 3PY -1.25259 0.90736 0.33700 -0.02494 0.18608 77 3PZ 1.11342 -0.73974 0.02968 -0.10009 0.26593 78 4XX -0.10836 -0.17483 0.03094 -0.08969 0.04765 79 4YY -0.01673 0.09859 0.32438 0.03670 -0.00891 80 4ZZ 0.02780 0.07841 -0.35318 0.07367 -0.08292 81 4XY -0.06411 0.12585 -0.04709 0.12731 -0.12467 82 4XZ -0.34852 0.03287 -0.06225 0.27553 0.25971 83 4YZ 0.03547 0.14940 0.13886 -0.04366 -0.16005 84 10 H 1S -0.15272 0.07841 0.19838 -0.05998 -0.03372 85 2S -0.42755 0.24612 0.01715 0.01582 -0.02532 86 11 C 1S -0.01120 0.02972 0.00207 0.00004 0.00262 87 2S -0.40489 0.29845 -0.33388 -0.06740 -0.23640 88 2PX 0.01838 -0.00563 0.01950 -0.03254 0.01867 89 2PY -0.00774 0.11912 0.14096 0.02158 -0.04498 90 2PZ 0.08090 -0.08546 0.06238 0.00778 0.13694 91 3S 2.15488 -1.80909 -0.23885 0.24759 0.08092 92 3PX -0.11401 -0.07434 0.01097 -0.14281 0.18209 93 3PY -1.25351 0.90749 -0.33404 0.02188 0.18747 94 3PZ -1.11474 0.73863 0.03109 -0.10026 -0.26649 95 4XX 0.10772 0.17418 0.03041 -0.08963 -0.04839 96 4YY 0.01752 -0.09806 0.32435 0.03689 0.00821 97 4ZZ -0.02799 -0.07831 -0.35263 0.07310 0.08447 98 4XY -0.06411 0.12552 0.04685 -0.12633 -0.12568 99 4XZ 0.34864 -0.03262 -0.06290 0.27743 -0.25776 100 4YZ 0.03547 0.14967 -0.13955 0.04448 -0.15933 101 12 H 1S 0.15269 -0.07883 0.19819 -0.05999 0.03267 102 2S 0.42803 -0.24601 0.01641 0.01621 0.02524 103 13 H 1S -0.17027 -0.03906 -0.01031 0.03331 0.16427 104 2S -0.15181 0.04947 0.12336 -0.02327 0.12563 105 14 H 1S 0.17042 0.03927 -0.01118 0.03433 -0.16408 106 2S 0.15158 -0.04960 0.12234 -0.02186 -0.12611 107 15 C 1S 0.01009 -0.00840 0.01577 -0.03397 0.00469 108 2S 0.74984 -0.52709 0.07021 -0.09349 -0.26606 109 2PX 0.05394 0.09095 0.05626 -0.01953 -0.03574 110 2PY -0.03828 -0.05226 -0.00587 0.02761 0.01994 111 2PZ 0.16760 -0.15484 0.00141 0.04773 -0.08316 112 3S -0.97298 0.90914 -0.54527 0.93429 0.14828 113 3PX -0.24340 0.00622 -0.01323 -0.07954 -0.16970 114 3PY 0.36436 -0.48236 0.00134 0.10974 0.14865 115 3PZ -0.49935 1.06761 -0.15202 0.44025 0.48326 116 4XX -0.14705 0.29994 -0.11445 -0.03441 0.10227 117 4YY 0.15863 -0.00232 0.12833 -0.16190 -0.08157 118 4ZZ -0.14453 -0.24741 -0.01024 0.17182 0.05904 119 4XY 0.00437 -0.06969 0.02325 -0.09615 -0.11402 120 4XZ -0.06899 -0.21524 -0.26603 -0.02366 -0.00351 121 4YZ 0.19217 0.16160 0.13307 0.07901 0.11628 122 16 H 1S 0.10814 0.34903 0.06755 -0.04836 0.08506 123 2S -0.17279 0.26660 0.01072 0.08060 0.08747 124 17 C 1S -0.01006 0.00831 0.01584 -0.03394 -0.00497 125 2S -0.74980 0.52569 0.07162 -0.09594 0.26474 126 2PX -0.05371 -0.09063 0.05677 -0.01985 0.03536 127 2PY -0.03829 -0.05265 0.00587 -0.02771 0.01958 128 2PZ -0.16758 0.15481 0.00176 0.04688 0.08345 129 3S 0.97284 -0.90571 -0.54766 0.93492 -0.13988 130 3PX 0.24287 -0.00577 -0.01248 -0.08107 0.16930 131 3PY 0.36458 -0.48180 -0.00138 -0.11043 0.14809 132 3PZ 0.49977 -1.06564 -0.15413 0.44494 -0.47951 133 4XX 0.14722 -0.29996 -0.11427 -0.03333 -0.10220 134 4YY -0.15847 0.00230 0.12842 -0.16242 0.08021 135 4ZZ 0.14424 0.24758 -0.01078 0.17189 -0.05781 136 4XY 0.00451 -0.06960 -0.02332 0.09700 -0.11339 137 4XZ 0.06899 0.21513 -0.26643 -0.02407 0.00392 138 4YZ 0.19191 0.16112 -0.13281 -0.08026 0.11605 139 18 H 1S -0.10775 -0.34869 0.06754 -0.04716 -0.08558 140 2S 0.17285 -0.26628 0.01022 0.08169 -0.08688 141 19 C 1S 0.00003 0.00003 -0.01140 -0.00449 0.00000 142 2S 0.00039 0.00089 0.12847 0.23074 0.00056 143 2PX 0.00008 0.00021 0.02347 0.13740 0.00043 144 2PY 0.06292 -0.02624 0.00011 -0.00004 0.02117 145 2PZ 0.00003 -0.00004 -0.04668 -0.05679 -0.00012 146 3S -0.00109 -0.00170 0.06112 0.04135 0.00015 147 3PX -0.00078 -0.00195 -0.32469 -0.44007 -0.00088 148 3PY -0.06338 0.12935 0.00000 -0.00022 0.04798 149 3PZ -0.00022 -0.00044 -0.04203 -0.44585 -0.00126 150 4XX 0.00017 0.00037 0.06753 -0.17295 -0.00077 151 4YY -0.00032 -0.00038 -0.09738 -0.10025 -0.00038 152 4ZZ 0.00012 -0.00005 0.01257 0.25049 0.00112 153 4XY 0.25720 0.26569 0.00024 -0.00159 0.37659 154 4XZ 0.00001 0.00052 0.28407 -0.11279 -0.00059 155 4YZ 0.35574 0.09449 0.00043 -0.00136 0.36007 156 20 H 1S 0.00028 0.00042 -0.03986 0.02810 -0.00001 157 2S 0.00019 0.00044 0.05748 0.19989 0.00053 158 21 H 1S -0.00009 -0.00058 -0.23221 -0.02133 0.00032 159 2S -0.00020 -0.00052 -0.06781 -0.28553 -0.00082 160 22 O 1S 0.00363 -0.02519 -0.01098 0.02173 -0.01139 161 2S -0.09191 0.24683 -0.02650 0.19038 -0.08623 162 2PX -0.05068 0.12674 -0.07891 -0.03621 -0.01962 163 2PY -0.03982 0.11329 0.03277 0.03171 0.03280 164 2PZ -0.01105 -0.11094 0.05632 -0.03379 -0.06267 165 3S -0.00273 0.08704 0.28084 -0.73690 0.42582 166 3PX 0.09604 -0.00591 0.22999 -0.08157 0.26764 167 3PY 0.01678 -0.07881 0.04891 -0.21140 -0.03839 168 3PZ -0.00495 0.29927 -0.12223 0.17375 0.15985 169 4XX -0.09485 -0.07036 -0.23888 -0.17333 -0.09362 170 4YY -0.04297 -0.04598 0.03395 -0.04853 -0.16276 171 4ZZ 0.12443 0.08627 0.14440 0.37535 0.20047 172 4XY 0.17484 0.01043 0.21114 0.11984 0.11564 173 4XZ -0.18362 0.24656 -0.20142 -0.00152 0.07090 174 4YZ 0.19455 0.13703 -0.09663 0.03195 0.25390 175 23 O 1S -0.00364 0.02517 -0.01096 0.02160 0.01156 176 2S 0.09155 -0.24698 -0.02557 0.19010 0.08775 177 2PX 0.05054 -0.12703 -0.07864 -0.03624 0.01962 178 2PY -0.03987 0.11304 -0.03289 -0.03210 0.03264 179 2PZ 0.01099 0.11105 0.05641 -0.03436 0.06235 180 3S 0.00377 -0.08633 0.27832 -0.73372 -0.43200 181 3PX -0.09592 0.00600 0.22866 -0.07966 -0.26907 182 3PY 0.01659 -0.07893 -0.04857 0.21167 -0.03673 183 3PZ 0.00542 -0.29880 -0.12248 0.17543 -0.15844 184 4XX 0.09498 0.06971 -0.23896 -0.17398 0.09301 185 4YY 0.04251 0.04564 0.03447 -0.04970 0.16222 186 4ZZ -0.12418 -0.08531 0.14427 0.37665 -0.19807 187 4XY 0.17473 0.01009 -0.21074 -0.12074 0.11538 188 4XZ 0.18374 -0.24685 -0.20155 -0.00069 -0.07039 189 4YZ 0.19444 0.13724 0.09721 -0.03420 0.25360 156 157 158 159 160 V V V V V Eigenvalues -- 2.36055 2.39367 2.40475 2.43589 2.43875 1 1 C 1S -0.09941 0.00953 0.00024 -0.03720 0.01849 2 2S -0.48755 -0.05001 -0.00664 -0.19526 -0.03494 3 2PX -0.12289 0.07518 -0.00042 -0.08878 0.07004 4 2PY 0.13282 0.03782 -0.02158 0.05699 0.02465 5 2PZ 0.08915 -0.03139 0.01648 0.00632 -0.04019 6 3S 3.91664 -0.18886 0.07168 1.74521 -0.37896 7 3PX -1.35216 0.06581 0.27889 -0.06355 0.16127 8 3PY 1.13165 -0.02821 0.23837 0.31019 -0.05273 9 3PZ 0.18003 -0.03811 0.31229 1.02350 -0.08652 10 4XX 0.07802 -0.01021 0.20220 0.23900 0.09499 11 4YY 0.32375 -0.01221 -0.01735 0.13451 0.04825 12 4ZZ -0.47738 0.06912 -0.17488 -0.38793 -0.06578 13 4XY -0.08982 -0.08324 -0.28114 -0.04203 -0.03110 14 4XZ -0.35355 0.01465 0.32682 0.15453 0.17084 15 4YZ 0.14553 0.04707 -0.19806 -0.39972 -0.00799 16 2 C 1S 0.08033 -0.02139 -0.00075 0.03866 -0.03258 17 2S 0.83085 -0.10446 0.18018 0.55224 -0.14781 18 2PX -0.15496 -0.02179 0.09919 0.00352 -0.05868 19 2PY 0.08411 0.02064 0.05767 0.06682 -0.00762 20 2PZ 0.00190 0.03213 0.11307 0.08889 0.01184 21 3S -3.43114 0.68017 -0.33379 -2.12508 0.99557 22 3PX -0.40968 -0.14182 0.20887 -0.38817 0.03727 23 3PY -1.71087 0.53649 -0.24292 -0.99595 0.76862 24 3PZ 0.23474 -0.11535 -0.33609 -0.24967 0.18052 25 4XX -0.02776 0.28888 -0.00888 -0.15416 0.26264 26 4YY 0.01899 -0.55432 -0.00317 0.05387 -0.46093 27 4ZZ -0.05618 0.26452 -0.03115 0.02744 0.18896 28 4XY -0.24914 -0.14422 0.00791 0.01597 0.03445 29 4XZ 0.16582 0.00099 -0.01391 -0.02481 0.10168 30 4YZ 0.09586 0.04809 0.02799 0.04235 0.23988 31 3 C 1S -0.08023 -0.02159 0.00082 -0.03978 -0.03122 32 2S -0.83001 -0.10835 -0.18041 -0.55743 -0.12836 33 2PX 0.15496 -0.02201 -0.09905 -0.00572 -0.05846 34 2PY 0.08415 -0.01993 0.05783 0.06705 0.00526 35 2PZ -0.00197 0.03138 -0.11316 -0.08846 0.01509 36 3S 3.42721 0.69259 0.33252 2.15963 0.92092 37 3PX 0.40985 -0.14180 -0.20751 0.39016 0.02303 38 3PY -1.70944 -0.54320 -0.24062 -1.02142 -0.73388 39 3PZ -0.23440 -0.11354 0.33674 0.25535 0.17100 40 4XX 0.02703 0.28944 0.00742 0.16293 0.25706 41 4YY -0.01786 -0.55445 0.00621 -0.06889 -0.45889 42 4ZZ 0.05563 0.26470 0.02979 -0.02142 0.18993 43 4XY -0.24953 0.14377 0.00699 0.01420 -0.03506 44 4XZ -0.16556 0.00078 0.01373 0.02846 0.10045 45 4YZ 0.09619 -0.04755 0.02839 0.03387 -0.24111 46 4 C 1S 0.09937 0.00979 -0.00024 0.03784 0.01714 47 2S 0.48732 -0.04859 0.00662 0.19403 -0.04199 48 2PX 0.12256 0.07554 0.00018 0.09112 0.06685 49 2PY 0.13292 -0.03763 -0.02132 0.05624 -0.02674 50 2PZ -0.08933 -0.03178 -0.01639 -0.00780 -0.04007 51 3S -3.91531 -0.20015 -0.07174 -1.75860 -0.31671 52 3PX 1.35159 0.06700 -0.27920 0.06869 0.15983 53 3PY 1.13165 0.03221 0.23746 0.31042 0.04176 54 3PZ -0.18100 -0.04145 -0.31209 -1.02597 -0.04910 55 4XX -0.07741 -0.01198 -0.20275 -0.23551 0.10362 56 4YY -0.32349 -0.01294 0.01726 -0.13312 0.05317 57 4ZZ 0.47645 0.07169 0.17547 0.38575 -0.07989 58 4XY -0.08946 0.08112 -0.28205 -0.04155 0.03295 59 4XZ 0.35361 0.01305 -0.32624 -0.14734 0.17622 60 4YZ 0.14636 -0.04918 -0.19759 -0.39831 0.02226 61 5 H 1S 0.06533 -0.00864 -0.35629 -0.42860 -0.07443 62 2S 0.12508 0.03226 0.01510 -0.16515 0.03990 63 6 H 1S -0.12444 -0.04610 0.24391 0.39510 0.06740 64 2S -0.06576 0.04082 0.03078 0.05679 -0.00539 65 7 H 1S -0.06524 -0.00579 0.35648 0.42556 -0.09005 66 2S -0.12548 0.03201 -0.01523 0.16667 0.03357 67 8 H 1S 0.12456 -0.04800 -0.24366 -0.39194 0.08171 68 2S 0.06574 0.04111 -0.03079 -0.05680 -0.00318 69 9 C 1S -0.00913 0.01276 0.01873 0.01683 0.01455 70 2S -0.12543 -0.02339 0.16535 0.01721 -0.20239 71 2PX -0.00567 -0.01715 0.06772 -0.03196 -0.02305 72 2PY -0.08726 0.04939 -0.07147 -0.08445 0.00313 73 2PZ -0.04434 0.12375 -0.03346 -0.02861 0.16261 74 3S 1.82456 -0.20061 -0.73447 0.35023 -0.36571 75 3PX 0.05176 0.03907 0.16733 -0.14600 -0.07748 76 3PY 0.59846 -0.08945 -0.56905 -0.17467 0.06931 77 3PZ -1.04284 0.17026 0.14150 -0.50307 0.22637 78 4XX -0.03675 0.02616 0.10193 0.11415 0.04439 79 4YY -0.10171 0.01208 -0.08822 -0.10048 0.15388 80 4ZZ 0.14010 -0.01170 -0.02801 0.01677 -0.15649 81 4XY 0.00736 -0.00471 0.55363 -0.52778 0.03901 82 4XZ 0.11380 -0.05136 0.00265 -0.01327 0.13147 83 4YZ -0.04416 -0.16777 0.00275 -0.06941 -0.10008 84 10 H 1S 0.01299 -0.11259 -0.01420 0.02984 -0.02584 85 2S 0.29249 -0.00310 -0.08974 0.08273 -0.01583 86 11 C 1S 0.00911 0.01262 -0.01875 -0.01632 0.01516 87 2S 0.12598 -0.02387 -0.16446 -0.02414 -0.20123 88 2PX 0.00575 -0.01744 -0.06767 0.03118 -0.02417 89 2PY -0.08731 -0.05016 -0.07146 -0.08437 -0.00019 90 2PZ 0.04392 0.12402 0.03268 0.03408 0.16144 91 3S -1.82384 -0.20109 0.73432 -0.36282 -0.35550 92 3PX -0.05194 0.03841 -0.16780 0.14258 -0.08286 93 3PY 0.59905 0.08752 -0.56913 -0.17709 -0.06159 94 3PZ 1.04261 0.17283 -0.14148 0.51060 0.20955 95 4XX 0.03655 0.02511 -0.10152 -0.11287 0.04848 96 4YY 0.10141 0.01307 0.08761 0.10612 0.15029 97 4ZZ -0.13964 -0.01174 0.02808 -0.02230 -0.15599 98 4XY 0.00730 0.00659 0.55365 -0.52881 -0.01979 99 4XZ -0.11360 -0.05167 -0.00229 0.01850 0.13081 100 4YZ -0.04443 0.16759 0.00183 -0.06626 0.10233 101 12 H 1S -0.01304 -0.11278 0.01491 -0.03052 -0.02476 102 2S -0.29266 -0.00347 0.08943 -0.08322 -0.01341 103 13 H 1S 0.02109 0.35883 0.01256 0.04155 0.31535 104 2S 0.29568 0.04930 0.05496 0.13424 0.13524 105 14 H 1S -0.02164 0.35862 -0.01464 -0.03135 0.31649 106 2S -0.29576 0.04812 -0.05514 -0.12956 0.13972 107 15 C 1S -0.03260 0.02779 0.02212 0.05325 0.01055 108 2S -0.34893 -0.19538 0.14872 0.16477 0.22353 109 2PX -0.19061 -0.05764 -0.01740 0.02946 -0.06964 110 2PY 0.01493 -0.00341 0.04471 0.02345 -0.13155 111 2PZ -0.04718 -0.07664 0.04144 -0.07862 -0.00387 112 3S 0.43645 -0.28102 -0.82268 -2.00656 -0.42621 113 3PX -0.06762 -0.28224 0.02409 -0.13901 -0.05922 114 3PY -0.34334 -0.02071 0.46288 0.87958 0.13640 115 3PZ 0.03260 -0.17823 -0.73492 -0.20900 -0.43386 116 4XX -0.22093 0.09500 -0.00661 0.10041 0.00110 117 4YY 0.05241 0.13814 -0.06830 -0.17010 -0.08958 118 4ZZ 0.22381 -0.10460 0.08928 0.10928 0.03364 119 4XY -0.09203 -0.10959 -0.15811 0.02213 0.00021 120 4XZ -0.08139 -0.07547 0.05403 -0.01859 -0.08894 121 4YZ -0.12481 -0.04664 -0.14523 0.07636 -0.21597 122 16 H 1S -0.22216 0.03771 -0.16723 0.11113 -0.14351 123 2S 0.15021 -0.06190 -0.23653 -0.06537 -0.08437 124 17 C 1S 0.03251 0.02761 -0.02226 -0.05290 0.01243 125 2S 0.34809 -0.19535 -0.14752 -0.15585 0.22931 126 2PX 0.19070 -0.05721 0.01757 -0.03182 -0.06838 127 2PY 0.01472 0.00378 0.04462 0.02812 0.13072 128 2PZ 0.04727 -0.07657 -0.04106 0.07861 -0.00662 129 3S -0.43373 -0.27381 0.82361 1.98996 -0.49649 130 3PX 0.06883 -0.28210 -0.02285 0.13674 -0.06380 131 3PY -0.34316 0.02438 0.46268 0.87436 -0.16728 132 3PZ -0.03165 -0.17388 0.73624 0.19389 -0.44121 133 4XX 0.22092 0.09505 0.00581 -0.10055 0.00484 134 4YY -0.05260 0.13887 0.06759 0.16637 -0.09531 135 4ZZ -0.22365 -0.10582 -0.08839 -0.10775 0.03701 136 4XY -0.09215 0.10852 -0.15869 0.02187 -0.00097 137 4XZ 0.08174 -0.07559 -0.05367 0.01547 -0.08920 138 4YZ -0.12481 0.04595 -0.14561 0.08405 0.21298 139 18 H 1S 0.22204 0.03882 0.16698 -0.11624 -0.13926 140 2S -0.15016 -0.06061 0.23715 0.06259 -0.08685 141 19 C 1S 0.00002 0.00222 -0.00001 -0.00038 -0.02108 142 2S 0.00014 -0.04840 -0.00014 -0.00022 -0.01701 143 2PX 0.00002 -0.02775 -0.00003 0.00133 0.06952 144 2PY -0.00260 -0.00003 0.02010 -0.06264 0.00116 145 2PZ 0.00001 0.03758 -0.00006 -0.00159 -0.08355 146 3S -0.00036 -0.08868 0.00060 0.01028 0.55727 147 3PX -0.00035 0.03092 0.00039 0.00441 0.25742 148 3PY 0.00322 -0.00012 -0.07378 0.05747 -0.00093 149 3PZ 0.00004 -0.04500 0.00040 -0.00079 -0.04181 150 4XX 0.00027 -0.47056 0.00134 0.00926 0.48876 151 4YY 0.00005 -0.13232 0.00046 0.00026 0.00082 152 4ZZ -0.00033 0.60833 -0.00174 -0.00995 -0.51383 153 4XY 0.05203 0.00043 0.11452 0.01626 -0.00010 154 4XZ 0.00013 -0.04216 0.00028 -0.00286 -0.15836 155 4YZ 0.06082 0.00038 0.19667 -0.03389 0.00072 156 20 H 1S 0.00024 -0.30189 0.00072 0.00488 0.24722 157 2S -0.00007 0.16956 -0.00062 -0.00451 -0.23453 158 21 H 1S -0.00018 0.24952 -0.00066 -0.00381 -0.19606 159 2S -0.00004 -0.07480 0.00041 0.00188 0.10720 160 22 O 1S -0.00031 -0.00030 0.01113 0.00028 0.00390 161 2S -0.16203 -0.00679 -0.01430 0.19062 0.02632 162 2PX -0.07568 -0.03986 -0.02972 0.04143 -0.00299 163 2PY -0.03748 -0.00504 0.00090 0.03735 0.01265 164 2PZ 0.00770 -0.02366 -0.00075 0.00560 0.00049 165 3S 0.32277 -0.03803 -0.25417 -0.43409 -0.10273 166 3PX 0.21921 0.02810 0.00153 -0.21068 0.09807 167 3PY 0.11321 0.00104 -0.10152 -0.16529 -0.13525 168 3PZ 0.00357 0.18330 -0.05679 0.01100 -0.05465 169 4XX 0.16366 0.00421 -0.08950 -0.03849 0.19104 170 4YY -0.10018 -0.04844 -0.06246 0.02643 -0.08944 171 4ZZ -0.10204 0.01977 0.21749 0.03863 -0.09426 172 4XY 0.10091 0.18147 0.02217 -0.04069 -0.20067 173 4XZ 0.09068 0.01567 -0.10940 0.04736 0.07167 174 4YZ 0.11048 0.28310 0.09825 -0.00435 -0.22874 175 23 O 1S 0.00031 -0.00035 -0.01114 -0.00012 0.00391 176 2S 0.16186 -0.00689 0.01452 -0.18950 0.03331 177 2PX 0.07568 -0.03968 0.03005 -0.04146 -0.00144 178 2PY -0.03750 0.00513 0.00088 0.03686 -0.01396 179 2PZ -0.00767 -0.02366 0.00093 -0.00556 0.00071 180 3S -0.32238 -0.03629 0.25400 0.42986 -0.11868 181 3PX -0.21930 0.02815 -0.00194 0.21415 0.09028 182 3PY 0.11310 -0.00189 -0.10148 -0.16010 0.14124 183 3PZ -0.00373 0.18357 0.05534 -0.01329 -0.05438 184 4XX -0.16368 0.00457 0.08930 0.04532 0.18942 185 4YY 0.10015 -0.04772 0.06304 -0.02956 -0.08869 186 4ZZ 0.10216 0.01834 -0.21777 -0.04188 -0.09243 187 4XY 0.10122 -0.18136 0.02336 -0.03302 0.20216 188 4XZ -0.09065 0.01590 0.10918 -0.04464 0.07314 189 4YZ 0.11075 -0.28241 0.10019 0.00451 0.22893 161 162 163 164 165 V V V V V Eigenvalues -- 2.46793 2.47783 2.54220 2.59411 2.61428 1 1 C 1S -0.02103 -0.04918 -0.00798 0.03560 0.01779 2 2S 0.15255 -0.56703 -0.08323 0.31192 0.07337 3 2PX -0.10935 0.01386 0.17304 0.04691 0.01976 4 2PY -0.00795 0.02660 0.09153 -0.05567 0.02376 5 2PZ 0.05786 0.00881 -0.09148 0.02629 -0.00655 6 3S 0.26140 2.46546 -1.10233 -1.86196 -0.30842 7 3PX -0.20811 -0.60894 0.22524 0.15992 0.20462 8 3PY -0.04442 0.78582 0.12088 -0.70695 -0.02285 9 3PZ -0.00039 0.14905 0.02311 -0.55729 -0.09359 10 4XX 0.31763 -0.01888 -0.13002 0.08564 -0.03202 11 4YY -0.10796 0.07771 0.21196 -0.13739 0.06108 12 4ZZ -0.30411 0.01960 -0.10155 0.01292 -0.00129 13 4XY 0.10241 -0.31274 -0.09505 0.21837 -0.03901 14 4XZ 0.02816 -0.00756 -0.05515 -0.01465 0.11375 15 4YZ -0.05485 0.10109 0.12204 -0.22111 -0.03212 16 2 C 1S 0.01560 0.01436 -0.11577 -0.01679 -0.00466 17 2S 0.07592 0.53176 -1.15509 -0.85127 -0.05498 18 2PX -0.09536 -0.05148 -0.10107 -0.06581 0.03808 19 2PY -0.00392 0.11905 -0.09238 -0.17248 -0.02136 20 2PZ -0.02133 -0.09007 0.15441 -0.15482 -0.02982 21 3S -0.34225 -1.34753 5.17554 1.86999 0.18375 22 3PX -0.19544 -0.16943 -0.33223 -0.29811 0.17366 23 3PY -0.39958 -0.75285 2.47697 0.98429 0.16623 24 3PZ 0.22271 -0.00828 0.01663 -0.19628 0.08789 25 4XX 0.02424 -0.04718 0.17038 -0.02231 -0.00275 26 4YY 0.26361 -0.05273 -0.14770 0.24500 -0.07515 27 4ZZ -0.29675 -0.02230 0.10531 0.02444 0.08709 28 4XY -0.10490 -0.09031 -0.17399 -0.09488 0.15224 29 4XZ 0.25962 0.01815 0.06563 -0.01806 -0.06243 30 4YZ 0.23368 -0.09282 0.12149 -0.18338 0.03853 31 3 C 1S 0.01567 -0.01435 0.11574 0.01681 -0.00463 32 2S 0.07748 -0.53176 1.15473 0.85158 -0.05160 33 2PX -0.09550 0.05129 0.10110 0.06567 0.03824 34 2PY 0.00361 0.11912 -0.09238 -0.17254 0.02062 35 2PZ -0.02154 0.08995 -0.15443 0.15509 -0.02911 36 3S -0.34643 1.34763 -5.17407 -1.87099 0.17733 37 3PX -0.19632 0.16893 0.33305 0.29724 0.17472 38 3PY 0.40196 -0.75306 2.47624 0.98464 -0.16278 39 3PZ 0.22266 0.00917 -0.01618 0.19658 0.08813 40 4XX 0.02439 0.04768 -0.17027 0.02200 -0.00275 41 4YY 0.26345 0.05298 0.14760 -0.24467 -0.07611 42 4ZZ -0.29700 0.02153 -0.10525 -0.02453 0.08699 43 4XY 0.10518 -0.09024 -0.17422 -0.09425 -0.15268 44 4XZ 0.25940 -0.01722 -0.06558 0.01781 -0.06208 45 4YZ -0.23346 -0.09331 0.12122 -0.18368 -0.03904 46 4 C 1S -0.02118 0.04916 0.00800 -0.03568 0.01756 47 2S 0.15120 0.56710 0.08328 -0.31260 0.07140 48 2PX -0.10940 -0.01404 -0.17289 -0.04701 0.01960 49 2PY 0.00784 0.02663 0.09154 -0.05556 -0.02420 50 2PZ 0.05793 -0.00879 0.09147 -0.02617 -0.00671 51 3S 0.26841 -2.46497 1.10179 1.86407 -0.29814 52 3PX -0.20936 0.60868 -0.22509 -0.16064 0.20413 53 3PY 0.04273 0.78599 0.12088 -0.70647 0.01868 54 3PZ 0.00046 -0.14965 -0.02351 0.55807 -0.09095 55 4XX 0.31739 0.01977 0.12984 -0.08539 -0.03244 56 4YY -0.10758 -0.07771 -0.21177 0.13698 0.06234 57 4ZZ -0.30418 -0.02054 0.10160 -0.01273 -0.00192 58 4XY -0.10193 -0.31278 -0.09500 0.21820 0.04007 59 4XZ 0.02754 0.00806 0.05526 0.01393 0.11387 60 4YZ 0.05451 0.10145 0.12210 -0.22156 0.03129 61 5 H 1S -0.04242 -0.17133 0.09354 0.15103 -0.04435 62 2S 0.06999 0.08950 0.09733 0.14635 0.00336 63 6 H 1S 0.13262 -0.19413 0.04020 0.09126 0.05594 64 2S -0.06543 -0.01602 0.22088 -0.17037 -0.07426 65 7 H 1S -0.04280 0.17099 -0.09334 -0.15085 -0.04520 66 2S 0.06986 -0.08948 -0.09729 -0.14641 0.00248 67 8 H 1S 0.13210 0.19460 -0.04046 -0.09157 0.05569 68 2S -0.06561 0.01585 -0.22093 0.17047 -0.07362 69 9 C 1S -0.01877 -0.01743 0.06898 -0.04166 -0.00478 70 2S -0.29149 0.17947 0.39242 -0.72731 -0.39380 71 2PX -0.00372 -0.01106 -0.01179 -0.03091 0.01704 72 2PY -0.18482 0.11965 -0.09244 0.00349 -0.06342 73 2PZ 0.00372 -0.08359 0.05817 0.16900 0.09675 74 3S 0.14369 0.72198 -4.87260 2.18938 0.15518 75 3PX -0.01404 -0.16364 -0.17207 0.08549 -0.12910 76 3PY 0.41147 0.19795 -1.62596 1.22974 0.21569 77 3PZ -0.32687 -0.21013 2.33679 -1.03913 -0.21969 78 4XX -0.13942 -0.13869 0.40005 -0.19160 0.00801 79 4YY 0.24403 0.14683 -0.14694 0.05653 0.09871 80 4ZZ -0.14147 -0.05920 -0.26186 0.27528 0.00311 81 4XY 0.00130 -0.25450 -0.04652 -0.07950 -0.00613 82 4XZ 0.10138 0.08560 0.04205 -0.05071 0.12825 83 4YZ 0.15886 0.08641 -0.01805 -0.22371 -0.00615 84 10 H 1S 0.15120 0.03832 0.02547 -0.11428 0.02606 85 2S 0.14520 0.01327 -0.67640 0.50826 0.10309 86 11 C 1S -0.01884 0.01741 -0.06896 0.04170 -0.00462 87 2S -0.29096 -0.17965 -0.39245 0.72850 -0.39013 88 2PX -0.00379 0.01111 0.01166 0.03086 0.01718 89 2PY 0.18453 0.11993 -0.09249 0.00327 0.06321 90 2PZ 0.00338 0.08351 -0.05805 -0.16912 0.09592 91 3S 0.14624 -0.72250 4.87190 -2.19048 0.14463 92 3PX -0.01446 0.16330 0.17172 -0.08452 -0.12948 93 3PY -0.41212 0.19740 -1.62634 1.23027 -0.20979 94 3PZ -0.32760 0.21007 -2.33622 1.03992 -0.21427 95 4XX -0.13995 0.13829 -0.39992 0.19172 0.00841 96 4YY 0.24437 -0.14631 0.14702 -0.05668 0.09885 97 4ZZ -0.14150 0.05898 0.26169 -0.27562 0.00182 98 4XY 0.00006 -0.25464 -0.04641 -0.07954 0.00563 99 4XZ 0.10142 -0.08496 -0.04185 0.04986 0.12859 100 4YZ -0.15894 0.08609 -0.01802 -0.22360 0.00528 101 12 H 1S 0.15116 -0.03807 -0.02539 0.11422 0.02636 102 2S 0.14528 -0.01317 0.67630 -0.50852 0.10062 103 13 H 1S -0.17768 0.00411 -0.08715 0.09210 0.04534 104 2S -0.05451 0.19403 -0.43445 -0.20630 0.05715 105 14 H 1S -0.17767 -0.00423 0.08724 -0.09220 0.04497 106 2S -0.05393 -0.19385 0.43453 0.20618 0.05784 107 15 C 1S 0.00801 -0.06727 -0.02024 -0.07276 0.00444 108 2S 0.15254 -0.42548 -0.24419 -0.90982 0.26589 109 2PX 0.12705 -0.16616 0.30212 0.11288 0.11296 110 2PY -0.07706 -0.11159 0.03159 -0.10717 -0.10891 111 2PZ -0.00003 0.02048 0.06385 -0.11227 0.02200 112 3S -0.22272 2.00659 1.92791 3.78102 -0.48138 113 3PX 0.08192 0.01605 1.21377 0.35258 0.41315 114 3PY -0.02507 -0.90762 -0.02742 -1.24893 0.26845 115 3PZ -0.36841 -0.22813 0.48028 1.29368 -0.44795 116 4XX 0.18207 0.14881 0.01307 -0.13474 -0.17129 117 4YY -0.02817 0.33927 -0.02922 0.32616 -0.01375 118 4ZZ -0.25229 -0.49512 0.03505 -0.02623 0.09595 119 4XY 0.01130 -0.01387 -0.23179 -0.26543 -0.10417 120 4XZ 0.09830 0.24983 0.37372 0.17600 0.31414 121 4YZ -0.15361 -0.11105 0.26755 -0.30553 -0.04453 122 16 H 1S 0.02208 -0.03306 0.01289 -0.15158 -0.13181 123 2S -0.15437 -0.15165 -0.09254 0.35676 -0.07835 124 17 C 1S 0.00785 0.06731 0.02024 0.07270 0.00469 125 2S 0.15142 0.42556 0.24454 0.90923 0.26949 126 2PX 0.12665 0.16628 -0.30200 -0.11329 0.11262 127 2PY 0.07739 -0.11133 0.03176 -0.10759 0.10852 128 2PZ -0.00007 -0.02054 -0.06390 0.11228 0.02260 129 3S -0.21778 -2.00724 -1.92864 -3.77880 -0.49568 130 3PX 0.08176 -0.01516 -1.21332 -0.35395 0.41276 131 3PY 0.02724 -0.90773 -0.02767 -1.24814 -0.27355 132 3PZ -0.36800 0.22662 -0.48089 -1.29223 -0.45372 133 4XX 0.18222 -0.14845 -0.01296 0.13569 -0.17072 134 4YY -0.02734 -0.33927 0.02899 -0.32624 -0.01485 135 4ZZ -0.25327 0.49463 -0.03506 0.02544 0.09569 136 4XY -0.01148 -0.01363 -0.23176 -0.26580 0.10347 137 4XZ 0.09886 -0.24974 -0.37345 -0.17699 0.31388 138 4YZ 0.15383 -0.11051 0.26760 -0.30594 0.04308 139 18 H 1S 0.02213 0.03279 -0.01297 0.15216 -0.13110 140 2S -0.15444 0.15117 0.09252 -0.35659 -0.08030 141 19 C 1S 0.00073 0.00001 0.00001 -0.00015 0.06727 142 2S 0.06152 -0.00006 -0.00029 0.00062 -0.31353 143 2PX 0.03520 -0.00004 -0.00015 0.00069 -0.32740 144 2PY -0.00004 0.05136 -0.06340 -0.14388 -0.00036 145 2PZ 0.00763 0.00009 0.00012 -0.00072 0.34195 146 3S -0.16322 -0.00038 -0.00023 0.00388 -1.85742 147 3PX -0.15412 -0.00016 0.00015 0.00148 -0.76023 148 3PY 0.00008 -0.05446 -0.13761 -0.23994 -0.00051 149 3PZ -0.11354 0.00023 0.00023 -0.00128 0.55553 150 4XX -0.19303 -0.00005 0.00022 -0.00003 -0.02231 151 4YY -0.01328 0.00001 -0.00005 -0.00034 0.21741 152 4ZZ 0.19217 0.00003 -0.00011 0.00010 -0.06910 153 4XY 0.00014 -0.02453 -0.22145 -0.17859 -0.00027 154 4XZ -0.11923 0.00008 0.00014 -0.00122 0.57534 155 4YZ -0.00012 0.12037 0.05920 0.23117 0.00052 156 20 H 1S -0.01880 0.00003 0.00001 -0.00020 0.12899 157 2S 0.07685 -0.00015 -0.00008 0.00005 -0.01683 158 21 H 1S 0.12016 0.00007 -0.00008 0.00003 -0.01273 159 2S -0.10090 0.00001 0.00019 -0.00013 0.03045 160 22 O 1S -0.00028 0.00090 0.01112 0.00672 -0.04086 161 2S -0.19224 -0.17800 0.31652 0.13221 -0.76101 162 2PX -0.05276 -0.01158 0.04898 0.02280 0.00862 163 2PY -0.02170 -0.07410 0.04672 0.02427 -0.09777 164 2PZ -0.02506 0.03789 -0.04831 -0.00381 -0.04440 165 3S 0.47565 0.38287 -0.77583 0.04019 2.41412 166 3PX 0.27814 0.12751 -0.16292 0.23259 0.21687 167 3PY 0.07522 0.22932 -0.33324 -0.16732 1.05909 168 3PZ 0.12307 -0.21489 0.13185 -0.04543 0.21137 169 4XX 0.24190 -0.17021 0.02681 -0.00883 -0.15792 170 4YY -0.14456 -0.02442 -0.16571 -0.17990 0.45375 171 4ZZ -0.11263 0.16741 0.18001 0.18583 -0.47421 172 4XY 0.12259 0.06338 -0.27191 -0.03875 0.07261 173 4XZ 0.10406 -0.30860 0.08681 0.11028 0.03392 174 4YZ 0.17238 -0.11093 0.00454 -0.01430 0.19121 175 23 O 1S -0.00028 -0.00093 -0.01116 -0.00653 -0.04088 176 2S -0.19270 0.17715 -0.31691 -0.12904 -0.76127 177 2PX -0.05280 0.01146 -0.04893 -0.02282 0.00858 178 2PY 0.02188 -0.07402 0.04674 0.02391 0.09783 179 2PZ -0.02494 -0.03795 0.04838 0.00394 -0.04435 180 3S 0.47693 -0.38026 0.77725 -0.05046 2.41324 181 3PX 0.27858 -0.12668 0.16296 -0.23351 0.21572 182 3PY -0.07580 0.22858 -0.33378 -0.16315 -1.05951 183 3PZ 0.12255 0.21512 -0.13215 0.04469 0.21092 184 4XX 0.24171 0.17087 -0.02673 0.00947 -0.15783 185 4YY -0.14451 0.02442 0.16595 0.17829 0.45436 186 4ZZ -0.11261 -0.16831 -0.18055 -0.18392 -0.47491 187 4XY -0.12276 0.06315 -0.27162 -0.03856 -0.07235 188 4XZ 0.10339 0.30886 -0.08710 -0.11012 0.03309 189 4YZ -0.17210 -0.11112 0.00474 -0.01333 -0.19071 166 167 168 169 170 V V V V V Eigenvalues -- 2.65744 2.66298 2.69369 2.69573 2.70084 1 1 C 1S -0.00362 0.02549 0.01887 -0.04353 0.04055 2 2S -0.01280 0.07169 0.18320 -0.12607 -0.04329 3 2PX -0.00921 0.12927 -0.05908 -0.12400 -0.01259 4 2PY 0.00959 0.01563 -0.09312 -0.07582 -0.18427 5 2PZ -0.03219 -0.06233 -0.00386 0.05521 0.00637 6 3S 0.11170 -1.45931 -0.75297 0.83723 -0.41346 7 3PX 0.00025 0.34594 0.07547 -0.42815 -0.22235 8 3PY -0.01328 -0.17846 -0.58806 -0.17727 -0.58074 9 3PZ 0.05990 -0.17585 0.16068 0.25188 0.18251 10 4XX -0.01953 -0.09369 0.35499 0.20188 0.39828 11 4YY -0.02592 0.00617 -0.31660 -0.11230 -0.59608 12 4ZZ 0.02807 0.11135 -0.08212 -0.11975 0.31506 13 4XY -0.04118 -0.17098 0.05566 0.22794 -0.28161 14 4XZ 0.01146 0.07087 0.11396 -0.32687 0.05079 15 4YZ 0.00900 0.08171 -0.05912 -0.12141 0.09469 16 2 C 1S 0.00277 -0.05700 -0.00432 -0.00114 -0.00404 17 2S 0.04112 -0.72958 0.01357 -0.11113 0.19212 18 2PX 0.12254 0.02144 -0.08992 -0.13562 -0.05346 19 2PY 0.03098 -0.06177 0.03131 0.00600 0.05761 20 2PZ 0.21568 0.01373 -0.05917 0.13836 -0.09636 21 3S -0.11575 2.95527 0.63307 0.23513 0.00325 22 3PX 0.35582 0.08051 -0.29256 -0.67455 -0.75137 23 3PY -0.01450 1.52008 0.07452 0.18430 -0.36479 24 3PZ 0.87673 0.20166 0.28324 0.54957 -0.17969 25 4XX -0.30612 0.12795 0.08613 -0.44538 0.26745 26 4YY 0.08916 -0.03294 -0.09226 0.06101 -0.17431 27 4ZZ 0.22295 0.03881 -0.04121 0.45530 -0.19072 28 4XY 0.16387 -0.03552 0.06221 -0.32084 -0.30019 29 4XZ -0.45198 -0.24100 0.24449 0.33108 -0.07899 30 4YZ 0.48333 0.14971 0.17622 0.24970 -0.00960 31 3 C 1S 0.00293 0.05700 0.00431 -0.00107 0.00405 32 2S 0.04165 0.72957 -0.01271 -0.11302 -0.19145 33 2PX 0.12287 -0.02193 0.09119 -0.13418 0.05421 34 2PY -0.03076 -0.06173 0.03140 -0.00515 0.05771 35 2PZ 0.21582 -0.01423 0.05727 0.13987 0.09503 36 3S -0.12263 -2.95519 -0.63411 0.22920 -0.00437 37 3PX 0.35761 -0.08194 0.29954 -0.66552 0.75544 38 3PY 0.01656 1.52021 0.07648 -0.18677 -0.36370 39 3PZ 0.87606 -0.20362 -0.29136 0.54859 0.17365 40 4XX -0.30743 -0.12726 -0.08069 -0.44823 -0.26359 41 4YY 0.09013 0.03282 0.09142 0.06328 0.17391 42 4ZZ 0.22358 -0.03945 0.03587 0.45721 0.18679 43 4XY -0.16442 -0.03458 0.05882 0.31947 -0.30211 44 4XZ -0.45166 0.24269 -0.24742 0.32885 0.07767 45 4YZ -0.48245 0.15088 0.17985 -0.24812 -0.00686 46 4 C 1S -0.00366 -0.02554 -0.01835 -0.04399 -0.04022 47 2S -0.01186 -0.07184 -0.18179 -0.12774 0.04408 48 2PX -0.00951 -0.12931 0.06056 -0.12314 0.01353 49 2PY -0.00990 0.01578 -0.09396 0.07355 -0.18478 50 2PZ -0.03199 0.06257 0.00328 0.05531 -0.00662 51 3S 0.11172 1.46012 0.74264 0.84740 0.40723 52 3PX 0.00061 -0.34650 -0.07054 -0.42747 0.22557 53 3PY 0.01345 -0.17831 -0.59043 0.16721 -0.58213 54 3PZ 0.05903 0.17616 -0.16312 0.24816 -0.18384 55 4XX -0.02046 0.09379 -0.35736 0.19464 -0.39967 56 4YY -0.02480 -0.00620 0.31783 -0.10462 0.59699 57 4ZZ 0.02751 -0.11146 0.08372 -0.12047 -0.31425 58 4XY 0.03978 -0.17137 0.05791 -0.22939 -0.28025 59 4XZ 0.01092 -0.07141 -0.11001 -0.32888 -0.04827 60 4YZ -0.00853 0.08163 -0.06077 0.12158 0.09308 61 5 H 1S -0.03685 0.02667 -0.11891 0.03843 -0.16413 62 2S -0.07751 0.08115 -0.01296 -0.00873 0.09378 63 6 H 1S -0.00686 -0.01126 0.15941 0.03219 -0.07632 64 2S 0.06932 0.11303 -0.03811 0.03896 0.04424 65 7 H 1S -0.03597 -0.02637 0.11865 0.04120 0.16394 66 2S -0.07798 -0.08093 0.01323 -0.00900 -0.09376 67 8 H 1S -0.00669 0.01111 -0.15972 0.03076 0.07610 68 2S 0.06884 -0.11314 0.03770 0.03883 -0.04452 69 9 C 1S 0.03817 0.04183 0.00816 0.03458 -0.03783 70 2S 0.23536 0.04585 -0.08968 0.16080 -0.07223 71 2PX -0.01713 -0.02459 -0.01224 -0.00654 -0.00094 72 2PY 0.08971 -0.08300 -0.12130 0.10806 0.08583 73 2PZ 0.12332 0.09609 0.02663 0.12000 -0.02448 74 3S -0.93631 -2.58188 -0.38522 -0.77776 1.43966 75 3PX -0.01186 -0.15745 -0.07994 -0.01942 0.13032 76 3PY 0.15469 -0.81254 -0.01678 0.08291 0.62110 77 3PZ 0.54708 1.04453 0.02471 0.48930 -0.49844 78 4XX 0.20339 0.30450 0.12613 0.19998 -0.18288 79 4YY 0.07146 -0.16532 -0.22500 0.01245 0.11981 80 4ZZ -0.35440 -0.10675 0.07007 -0.24131 0.00697 81 4XY 0.00368 -0.16720 0.07983 0.02472 -0.18058 82 4XZ -0.03987 -0.00966 0.19777 0.09076 -0.17845 83 4YZ -0.21007 0.15869 0.07986 -0.19218 -0.08032 84 10 H 1S 0.02350 0.13003 0.07812 0.00823 -0.05847 85 2S -0.10412 -0.32958 -0.00898 -0.10847 0.19639 86 11 C 1S 0.03812 -0.04192 -0.00859 0.03482 0.03751 87 2S 0.23460 -0.04595 0.08746 0.16222 0.07123 88 2PX -0.01705 0.02455 0.01230 -0.00641 0.00107 89 2PY -0.08977 -0.08287 -0.11996 -0.10865 0.08670 90 2PZ 0.12334 -0.09648 -0.02812 0.11998 0.02321 91 3S -0.93050 2.58378 0.39539 -0.78591 -1.43247 92 3PX -0.01130 0.15753 0.08018 -0.01948 -0.13008 93 3PY -0.15642 -0.81217 -0.01564 -0.07805 0.62241 94 3PZ 0.54436 -1.04546 -0.03107 0.49356 0.49423 95 4XX 0.20291 -0.30504 -0.12863 0.20032 0.18095 96 4YY 0.07184 0.16509 0.22475 0.01391 -0.12011 97 4ZZ -0.35400 0.10757 -0.06680 -0.24230 -0.00462 98 4XY -0.00444 -0.16712 0.08014 -0.02525 -0.18050 99 4XZ -0.04001 0.00972 -0.19871 0.08988 0.17788 100 4YZ 0.21053 0.15816 0.07738 0.19234 -0.08214 101 12 H 1S 0.02315 -0.13009 -0.07825 0.00792 0.05834 102 2S -0.10317 0.32973 0.01041 -0.11010 -0.19563 103 13 H 1S -0.02922 -0.04600 -0.01226 -0.00783 -0.02398 104 2S -0.00995 -0.23172 0.16285 0.04224 0.18498 105 14 H 1S -0.02896 0.04603 0.01228 -0.00752 0.02404 106 2S -0.01028 0.23166 -0.16338 0.03893 -0.18521 107 15 C 1S -0.06238 -0.01460 -0.05963 0.02440 -0.01990 108 2S -0.13276 -0.44347 -0.37861 -0.00140 -0.44190 109 2PX 0.00968 0.12470 -0.02235 0.01727 -0.08676 110 2PY 0.11877 -0.05162 -0.14689 -0.05537 0.06677 111 2PZ 0.10002 -0.06089 -0.07203 -0.07396 -0.03274 112 3S 1.33774 2.01473 2.14942 -0.43080 1.38977 113 3PX 0.24101 0.20074 -0.32801 -0.01724 0.06937 114 3PY 0.18803 -0.95918 -0.88572 0.02378 0.12600 115 3PZ 0.51643 0.65264 1.12438 -0.02557 1.08860 116 4XX 0.30380 -0.12952 -0.20204 -0.26659 0.03561 117 4YY -0.19324 0.05862 0.57641 0.08979 -0.15699 118 4ZZ -0.15812 0.19211 -0.31735 0.21971 0.29799 119 4XY 0.15182 0.32394 0.19884 -0.05000 -0.09953 120 4XZ 0.28630 -0.02247 -0.04587 -0.09395 0.04581 121 4YZ 0.19293 -0.33370 0.26659 0.02897 0.11577 122 16 H 1S 0.08178 -0.17781 0.24813 -0.03103 -0.02098 123 2S 0.04189 0.27144 0.22906 0.09436 0.24659 124 17 C 1S -0.06218 0.01480 0.05947 0.02523 0.01985 125 2S -0.12985 0.44369 0.37907 0.00594 0.44185 126 2PX 0.00977 -0.12481 0.02215 0.01820 0.08650 127 2PY -0.11905 -0.05135 -0.14724 0.05427 0.06653 128 2PZ 0.10032 0.06047 0.07266 -0.07293 0.03307 129 3S 1.32575 -2.01844 -2.14739 -0.46473 -1.38905 130 3PX 0.24069 -0.20156 0.32777 -0.01406 -0.06960 131 3PY -0.19214 -0.95844 -0.88481 -0.03214 0.12695 132 3PZ 0.51138 -0.65391 -1.12497 -0.04617 -1.08908 133 4XX 0.30408 0.12855 0.20444 -0.26466 -0.03407 134 4YY -0.19386 -0.05780 -0.57718 0.08458 0.15670 135 4ZZ -0.15849 -0.19173 0.31529 0.22113 -0.29932 136 4XY -0.15032 0.32443 0.19847 0.05146 -0.09981 137 4XZ 0.28651 0.02155 0.04641 -0.09405 -0.04576 138 4YZ -0.19313 -0.33313 0.26713 -0.02484 0.11638 139 18 H 1S 0.08193 0.17766 -0.24787 -0.03379 0.02113 140 2S 0.04055 -0.27144 -0.23006 0.09010 -0.24721 141 19 C 1S -0.00906 -0.00004 -0.00005 0.00953 -0.00004 142 2S -0.11574 0.00018 0.00056 -0.08979 0.00042 143 2PX 0.03642 0.00009 0.00034 -0.07050 0.00027 144 2PY -0.00030 -0.22391 -0.17694 -0.00075 0.06314 145 2PZ -0.04399 -0.00019 -0.00022 0.03978 -0.00015 146 3S 0.58539 0.00065 0.00090 -0.24225 0.00079 147 3PX 0.27444 0.00033 -0.00034 0.03928 -0.00021 148 3PY -0.00044 -0.26718 -0.28595 -0.00147 0.03239 149 3PZ -0.16587 0.00003 -0.00099 0.19899 -0.00067 150 4XX -0.09507 0.00009 -0.00022 0.06495 -0.00012 151 4YY 0.06269 -0.00016 0.00008 -0.05099 0.00008 152 4ZZ 0.08573 -0.00005 -0.00025 0.03973 -0.00021 153 4XY -0.00005 -0.01960 -0.25500 -0.00139 0.03056 154 4XZ -0.14634 -0.00003 -0.00057 0.11217 -0.00037 155 4YZ 0.00055 0.39906 0.14617 0.00041 -0.06587 156 20 H 1S -0.06955 -0.00002 0.00029 -0.04291 0.00018 157 2S 0.00781 -0.00015 0.00014 -0.03458 0.00009 158 21 H 1S 0.06565 -0.00006 0.00003 -0.01954 0.00000 159 2S -0.03613 0.00013 -0.00047 0.10145 -0.00034 160 22 O 1S 0.02132 0.03080 0.01030 -0.01027 -0.01584 161 2S 0.28803 0.11547 -0.05571 -0.08533 -0.19039 162 2PX 0.04241 -0.01216 -0.04094 0.01449 -0.01699 163 2PY 0.00576 -0.04723 -0.01526 -0.02072 0.00430 164 2PZ -0.01443 -0.03448 -0.00851 0.02197 -0.00131 165 3S -1.01649 -0.39099 0.32789 0.34745 0.78194 166 3PX -0.28218 0.09367 0.41705 -0.00819 0.33197 167 3PY -0.26070 -0.01535 -0.05230 0.21390 0.08243 168 3PZ 0.01371 0.08697 -0.05814 -0.11533 0.03783 169 4XX 0.00301 -0.17613 0.19044 -0.06854 0.16008 170 4YY 0.01783 0.10281 -0.11222 0.04139 -0.08687 171 4ZZ 0.10033 0.22549 -0.05869 -0.00578 -0.15251 172 4XY -0.05977 0.33222 0.07082 0.06573 -0.02580 173 4XZ 0.13447 0.32298 0.18302 -0.21031 0.03053 174 4YZ 0.03249 -0.05911 -0.12958 -0.03853 0.07403 175 23 O 1S 0.02126 -0.03082 -0.01023 -0.01026 0.01588 176 2S 0.28849 -0.11539 0.05620 -0.08326 0.19073 177 2PX 0.04259 0.01204 0.04071 0.01507 0.01680 178 2PY -0.00599 -0.04730 -0.01551 0.02061 0.00413 179 2PZ -0.01434 0.03459 0.00827 0.02202 0.00120 180 3S -1.01811 0.39112 -0.33000 0.33773 -0.78337 181 3PX -0.28378 -0.09300 -0.41650 -0.01535 -0.33144 182 3PY 0.26121 -0.01498 -0.05036 -0.21390 0.08388 183 3PZ 0.01364 -0.08764 0.05948 -0.11485 -0.03702 184 4XX 0.00306 0.17619 -0.18964 -0.07203 -0.15955 185 4YY 0.01767 -0.10312 0.11173 0.04333 0.08628 186 4ZZ 0.10020 -0.22541 0.05852 -0.00376 0.15258 187 4XY 0.06089 0.33199 0.07161 -0.06526 -0.02535 188 4XZ 0.13333 -0.32337 -0.18087 -0.21236 -0.02924 189 4YZ -0.03281 -0.05855 -0.12997 0.03759 0.07379 171 172 173 174 175 V V V V V Eigenvalues -- 2.74808 2.77576 2.84214 2.86884 2.89207 1 1 C 1S 0.01345 0.01461 -0.00120 0.00093 -0.03119 2 2S 0.27005 0.04197 -0.03233 -0.06558 -0.12914 3 2PX 0.07019 0.02656 0.00026 0.00015 -0.15278 4 2PY 0.11530 0.01206 0.08600 -0.02860 -0.07790 5 2PZ -0.03535 -0.01656 0.00155 -0.01208 0.09220 6 3S -1.12364 -0.27940 0.85983 -0.06376 1.75667 7 3PX 0.46989 0.16346 0.12239 -0.14683 -0.65461 8 3PY 0.10028 0.02422 0.71790 -0.20823 0.12927 9 3PZ -0.26965 -0.02916 -0.17095 -0.05746 0.20247 10 4XX -0.13779 -0.05604 -0.27178 0.12961 0.12176 11 4YY 0.33960 0.04480 0.23207 -0.04527 -0.20312 12 4ZZ -0.26564 0.03915 0.05921 -0.03960 0.05374 13 4XY -0.07230 -0.02462 -0.24465 0.08785 0.12377 14 4XZ 0.22480 0.06197 0.16017 -0.01338 -0.21281 15 4YZ 0.00350 -0.00841 0.13306 -0.04376 -0.00331 16 2 C 1S -0.05451 -0.00134 0.04247 -0.00675 0.06913 17 2S -0.39558 -0.15068 0.87644 -0.26908 0.93900 18 2PX -0.03700 0.04767 0.20582 0.01528 0.01380 19 2PY -0.03467 -0.02594 0.09969 -0.02702 0.07451 20 2PZ -0.19863 0.01123 0.04517 0.15996 0.04150 21 3S 1.62549 0.37471 -2.93993 0.77802 -4.03360 22 3PX -0.03449 0.05677 1.05519 0.01824 0.11147 23 3PY 0.59957 0.10500 -1.55434 0.51527 -1.73837 24 3PZ -0.49078 -0.06213 -0.05219 1.00193 -0.04260 25 4XX 0.38868 0.03148 0.02180 -0.20799 -0.25051 26 4YY -0.21127 0.05029 -0.18557 0.21818 0.01066 27 4ZZ -0.14157 -0.01408 -0.10983 0.12240 0.01967 28 4XY 0.06264 0.09582 0.31692 0.01322 -0.11528 29 4XZ 0.17177 -0.08900 -0.43636 -0.13201 0.20261 30 4YZ -0.12008 -0.00417 -0.03835 0.42616 -0.05366 31 3 C 1S 0.05449 -0.00131 -0.04246 0.00675 -0.06912 32 2S 0.39569 -0.15079 -0.87630 0.26902 -0.93889 33 2PX 0.03687 0.04748 -0.20581 -0.01532 -0.01374 34 2PY -0.03467 0.02593 0.09973 -0.02702 0.07449 35 2PZ 0.19836 0.01152 -0.04516 -0.15992 -0.04150 36 3S -1.62522 0.37530 2.93940 -0.77810 4.03296 37 3PX 0.03497 0.05570 -1.05527 -0.01842 -0.11194 38 3PY 0.59958 -0.10548 -1.55408 0.51529 -1.73840 39 3PZ 0.49003 -0.06149 0.05294 -1.00192 0.04300 40 4XX -0.38829 0.03099 -0.02145 0.20794 0.25028 41 4YY 0.21100 0.05060 0.18539 -0.21815 -0.01065 42 4ZZ 0.14132 -0.01378 0.10959 -0.12238 -0.01947 43 4XY 0.06266 -0.09542 0.31697 0.01324 -0.11524 44 4XZ -0.17147 -0.08865 0.43647 0.13209 -0.20276 45 4YZ -0.11973 0.00399 -0.03864 0.42610 -0.05361 46 4 C 1S -0.01341 0.01457 0.00119 -0.00094 0.03117 47 2S -0.27018 0.04125 0.03242 0.06548 0.12931 48 2PX -0.07011 0.02644 -0.00029 -0.00014 0.15268 49 2PY 0.11526 -0.01186 0.08600 -0.02856 -0.07796 50 2PZ 0.03527 -0.01653 -0.00159 0.01207 -0.09223 51 3S 1.12315 -0.27735 -0.85979 0.06379 -1.75631 52 3PX -0.46962 0.16260 -0.12248 0.14668 0.65447 53 3PY 0.10031 -0.02388 0.71799 -0.20831 0.12940 54 3PZ 0.26941 -0.02853 0.17055 0.05775 -0.20279 55 4XX 0.13760 -0.05549 0.27175 -0.12954 -0.12151 56 4YY -0.33952 0.04424 -0.23201 0.04522 0.20304 57 4ZZ 0.26591 0.03936 -0.05932 0.03958 -0.05408 58 4XY -0.07225 0.02439 -0.24455 0.08778 0.12389 59 4XZ -0.22453 0.06148 -0.16020 0.01337 0.21283 60 4YZ 0.00385 0.00841 0.13341 -0.04378 -0.00348 61 5 H 1S 0.01881 -0.01105 -0.04347 -0.00056 0.01569 62 2S 0.09405 -0.00936 -0.03370 0.00899 -0.06434 63 6 H 1S 0.15907 0.02611 -0.11962 0.02880 -0.12805 64 2S -0.05423 -0.01415 -0.00417 -0.01976 -0.02530 65 7 H 1S -0.01871 -0.01108 0.04339 0.00055 -0.01584 66 2S -0.09402 -0.00958 0.03374 -0.00892 0.06434 67 8 H 1S -0.15916 0.02594 0.11969 -0.02872 0.12810 68 2S 0.05413 -0.01410 0.00419 0.01991 0.02523 69 9 C 1S -0.07120 -0.00193 -0.01761 0.00334 -0.00838 70 2S -0.27144 -0.05555 0.02212 0.22234 0.15762 71 2PX -0.01327 -0.00126 0.01089 -0.01609 0.03705 72 2PY 0.39041 -0.01151 -0.06496 0.56300 0.02522 73 2PZ 0.06811 0.00584 -0.10548 0.14266 -0.09429 74 3S 2.60347 -0.00284 1.52116 0.01548 1.32303 75 3PX 0.01268 -0.01996 -0.03583 -0.10756 0.21433 76 3PY 1.30761 0.04096 0.26703 1.05218 0.12493 77 3PZ -0.73739 -0.01206 -0.82385 0.88728 -0.73624 78 4XX -0.51877 0.02364 -0.10940 -0.06970 -0.10329 79 4YY 0.63205 0.00813 -0.09692 0.90476 0.05316 80 4ZZ -0.03069 -0.01763 0.12826 -0.68406 -0.00569 81 4XY 0.05328 -0.01465 -0.04099 -0.02547 0.10398 82 4XZ 0.05109 0.02478 -0.09036 0.06105 -0.08561 83 4YZ -0.11234 0.02199 -0.23027 0.01550 0.06457 84 10 H 1S -0.12791 0.03145 -0.12061 0.10328 0.02216 85 2S 0.37624 -0.00557 0.22075 -0.06316 0.12303 86 11 C 1S 0.07116 -0.00180 0.01760 -0.00332 0.00838 87 2S 0.27064 -0.05465 -0.02221 -0.22230 -0.15756 88 2PX 0.01335 -0.00124 -0.01089 0.01620 -0.03699 89 2PY 0.39060 0.01205 -0.06494 0.56297 0.02520 90 2PZ -0.06812 0.00572 0.10548 -0.14272 0.09429 91 3S -2.60238 -0.00975 -1.52119 -0.01558 -1.32319 92 3PX -0.01239 -0.01988 0.03578 0.10775 -0.21445 93 3PY 1.30753 -0.03792 0.26702 1.05208 0.12502 94 3PZ 0.73630 -0.00933 0.82383 -0.88732 0.73637 95 4XX 0.51859 0.02444 0.10934 0.06973 0.10337 96 4YY -0.63196 0.00723 0.09692 -0.90474 -0.05321 97 4ZZ 0.03108 -0.01777 -0.12821 0.68404 0.00563 98 4XY 0.05298 0.01456 -0.04099 -0.02573 0.10399 99 4XZ -0.05113 0.02479 0.09041 -0.06102 0.08565 100 4YZ -0.11244 -0.02241 -0.23033 0.01576 0.06465 101 12 H 1S 0.12789 0.03170 0.12062 -0.10330 -0.02217 102 2S -0.37588 -0.00666 -0.22078 0.06316 -0.12309 103 13 H 1S -0.07011 -0.04490 -0.04913 0.05795 -0.02213 104 2S -0.14619 0.05335 0.34175 -0.20833 0.26857 105 14 H 1S 0.07020 -0.04481 0.04919 -0.05796 0.02218 106 2S 0.14614 0.05332 -0.34177 0.20829 -0.26855 107 15 C 1S -0.02956 0.01629 0.06997 -0.00276 0.08559 108 2S -0.36891 0.03197 0.51322 0.01838 0.93612 109 2PX 0.14863 0.15515 -0.10195 -0.10102 0.02935 110 2PY 0.01643 -0.09002 -0.04898 -0.02968 0.13833 111 2PZ -0.03916 -0.01225 -0.06925 0.00918 0.08294 112 3S 1.58821 -0.48410 -3.60418 0.31531 -5.00225 113 3PX 0.30793 0.22114 -0.35779 -0.48648 0.07063 114 3PY -0.15919 -0.07472 0.53568 -0.35703 1.54197 115 3PZ 1.05991 -0.15016 -1.34286 0.00902 -1.89417 116 4XX 0.01978 -0.10133 -0.28792 -0.10369 0.08373 117 4YY -0.09525 -0.03261 0.27495 0.11822 -0.39230 118 4ZZ 0.13159 0.13831 -0.00626 -0.00768 0.09910 119 4XY 0.29626 0.23190 -0.23597 -0.20977 0.07967 120 4XZ 0.20861 0.11204 -0.26828 -0.21612 0.15136 121 4YZ 0.10619 -0.04654 0.07912 -0.06668 0.06826 122 16 H 1S 0.04895 -0.01913 0.06400 -0.03257 0.01450 123 2S 0.23968 0.03934 -0.15977 -0.00116 -0.37423 124 17 C 1S 0.02957 0.01629 -0.06998 0.00275 -0.08562 125 2S 0.36952 0.03255 -0.51339 -0.01828 -0.93633 126 2PX -0.14874 0.15503 0.10192 0.10093 -0.02952 127 2PY 0.01652 0.08994 -0.04908 -0.02970 0.13828 128 2PZ 0.03916 -0.01194 0.06931 -0.00911 -0.08286 129 3S -1.58897 -0.48464 3.60489 -0.31506 5.00335 130 3PX -0.30827 0.22158 0.35765 0.48637 -0.07093 131 3PY -0.15926 0.07407 0.53541 -0.35711 1.54148 132 3PZ -1.06065 -0.15092 1.34297 -0.00893 1.89443 133 4XX -0.01978 -0.10112 0.28797 0.10367 -0.08353 134 4YY 0.09531 -0.03289 -0.27494 -0.11829 0.39221 135 4ZZ -0.13191 0.13815 0.00630 0.00775 -0.09914 136 4XY 0.29668 -0.23171 -0.23584 -0.20969 0.07967 137 4XZ -0.20867 0.11195 0.26837 0.21603 -0.15144 138 4YZ 0.10639 0.04615 0.07911 -0.06677 0.06830 139 18 H 1S -0.04899 -0.01907 -0.06406 0.03255 -0.01458 140 2S -0.23996 0.03883 0.15964 0.00114 0.37411 141 19 C 1S -0.00004 0.07693 -0.00003 0.00001 0.00002 142 2S 0.00015 -0.21724 0.00006 -0.00006 -0.00007 143 2PX 0.00011 -0.25751 0.00007 -0.00005 -0.00011 144 2PY -0.11251 -0.00033 -0.36148 -0.06792 -0.70151 145 2PZ -0.00012 0.28717 -0.00016 0.00002 -0.00001 146 3S 0.00056 -1.89511 0.00064 -0.00016 -0.00078 147 3PX -0.00020 -0.27395 -0.00006 0.00002 -0.00033 148 3PY -0.05557 -0.00024 -0.28599 -0.16149 -0.61477 149 3PZ -0.00017 0.29888 -0.00020 0.00009 -0.00006 150 4XX -0.00034 0.50588 -0.00028 0.00000 0.00001 151 4YY 0.00049 -0.82479 0.00033 0.00001 -0.00029 152 4ZZ -0.00026 0.44840 -0.00010 0.00001 0.00024 153 4XY -0.03366 -0.00016 -0.35620 -0.10831 -0.55886 154 4XZ 0.00005 0.07239 -0.00008 0.00004 -0.00004 155 4YZ 0.08608 -0.00015 0.21333 0.07136 0.53584 156 20 H 1S 0.00011 -0.05663 0.00004 -0.00001 0.00005 157 2S -0.00009 0.22900 -0.00009 -0.00004 0.00009 158 21 H 1S 0.00002 -0.05753 0.00003 0.00001 0.00000 159 2S -0.00021 0.24559 -0.00015 0.00004 -0.00003 160 22 O 1S 0.00475 -0.05198 0.01072 0.00101 0.03659 161 2S 0.04284 -0.54469 0.40529 -0.03575 0.71444 162 2PX -0.00854 0.03013 0.00582 0.00143 0.01217 163 2PY 0.01351 0.02388 0.04455 0.00414 0.01084 164 2PZ -0.00180 -0.00716 0.00155 0.00211 0.03396 165 3S 0.09442 1.92242 -1.30986 0.15814 -2.46272 166 3PX 0.11832 -0.06064 -0.16684 0.22009 -0.31128 167 3PY -0.08247 0.56878 -0.54238 -0.03339 -0.82288 168 3PZ 0.08339 0.22464 -0.14928 -0.14419 -0.39039 169 4XX -0.05627 0.12701 0.18529 0.15770 0.01478 170 4YY 0.02960 -0.23927 -0.25792 -0.11054 -0.25958 171 4ZZ 0.02159 -0.11317 0.02810 -0.02098 0.28241 172 4XY 0.03657 -0.35255 0.00048 0.06103 0.27146 173 4XZ 0.19094 -0.48515 0.10661 -0.03417 0.06466 174 4YZ -0.06842 0.35735 -0.13605 -0.02479 -0.38448 175 23 O 1S -0.00471 -0.05201 -0.01067 -0.00101 -0.03659 176 2S -0.04273 -0.54499 -0.40510 0.03580 -0.71457 177 2PX 0.00844 0.03011 -0.00588 -0.00141 -0.01216 178 2PY 0.01358 -0.02384 0.04455 0.00416 0.01083 179 2PZ 0.00173 -0.00717 -0.00153 -0.00210 -0.03395 180 3S -0.09513 1.92306 1.30895 -0.15829 2.46327 181 3PX -0.11786 -0.06084 0.16718 -0.22039 0.31077 182 3PY -0.08236 -0.56930 -0.54209 -0.03357 -0.82341 183 3PZ -0.08328 0.22444 0.14889 0.14428 0.39030 184 4XX 0.05606 0.12701 -0.18524 -0.15783 -0.01500 185 4YY -0.02913 -0.23898 0.25822 0.11077 0.26006 186 4ZZ -0.02163 -0.11349 -0.02815 0.02092 -0.28262 187 4XY 0.03605 0.35291 0.00021 0.06113 0.27182 188 4XZ -0.19019 -0.48553 -0.10613 0.03431 -0.06462 189 4YZ -0.06812 -0.35760 -0.13562 -0.02481 -0.38444 176 177 178 179 180 V V V V V Eigenvalues -- 2.92708 2.97418 3.13476 4.00057 4.17346 1 1 C 1S 0.02616 -0.00487 -0.04001 -0.07598 0.01187 2 2S 0.08370 -0.00059 -0.15849 0.62581 -0.52283 3 2PX 0.03391 -0.00970 -0.12842 -0.01226 -0.03657 4 2PY 0.03211 -0.01691 -0.05098 0.02428 0.01113 5 2PZ -0.03073 0.00149 0.08863 -0.01713 0.06242 6 3S -0.52672 -0.15181 2.07954 -0.04280 1.57042 7 3PX 0.33907 -0.15628 -0.81430 0.22586 -0.77860 8 3PY 0.01430 -0.25242 0.40930 0.00153 0.46211 9 3PZ 0.00434 0.09767 -0.05584 0.02420 -0.08951 10 4XX -0.09904 0.05810 0.09472 -0.36605 0.20694 11 4YY 0.06930 -0.11948 -0.17593 -0.28066 0.16711 12 4ZZ 0.09121 0.03787 0.00835 -0.32470 0.17203 13 4XY -0.03304 -0.02526 0.01695 -0.00431 -0.02247 14 4XZ 0.04315 -0.12444 -0.09122 0.00523 -0.04511 15 4YZ -0.02243 -0.00782 0.05037 -0.01898 0.02087 16 2 C 1S -0.00632 -0.04117 0.06816 -0.04193 0.07860 17 2S -0.15149 -0.03512 1.12080 0.23788 0.47537 18 2PX 0.02480 -0.05274 0.07576 -0.03140 0.10902 19 2PY -0.03680 0.04747 0.12183 -0.01073 0.04114 20 2PZ 0.03088 0.21121 0.04695 -0.02833 0.00712 21 3S 0.63803 1.16222 -4.27976 0.26423 -2.90348 22 3PX 0.12457 -0.21161 0.51548 0.13873 0.23542 23 3PY 0.26370 0.46547 -2.01721 0.07195 -1.46309 24 3PZ -0.17658 0.58953 0.31922 -0.10686 0.01942 25 4XX -0.00074 -0.22173 -0.22994 -0.10802 -0.05206 26 4YY -0.01093 -0.34803 -0.03237 -0.16981 0.05993 27 4ZZ 0.05223 0.50496 -0.10793 -0.14519 0.01864 28 4XY 0.10733 -0.07826 0.00882 0.02909 0.03826 29 4XZ -0.14017 0.01269 0.02425 0.00360 -0.01586 30 4YZ -0.01777 0.15075 0.08448 -0.03435 -0.01201 31 3 C 1S -0.00633 0.04118 -0.06816 -0.04190 -0.07891 32 2S -0.15205 0.03524 -1.12060 0.23765 -0.47418 33 2PX 0.02488 0.05269 -0.07569 -0.03127 -0.10894 34 2PY 0.03686 0.04742 0.12186 0.01069 0.04123 35 2PZ 0.03067 -0.21128 -0.04694 -0.02825 -0.00704 36 3S 0.63967 -1.16293 4.27876 0.26422 2.90496 37 3PX 0.12488 0.21128 -0.51599 0.13850 -0.23600 38 3PY -0.26438 0.46571 -2.01728 -0.07178 -1.46414 39 3PZ -0.17744 -0.58952 -0.31847 -0.10673 -0.01888 40 4XX -0.00044 0.22165 0.22981 -0.10798 0.05124 41 4YY -0.01070 0.34811 0.03231 -0.16967 -0.06109 42 4ZZ 0.05192 -0.50500 0.10798 -0.14499 -0.01935 43 4XY -0.10752 -0.07803 0.00886 -0.02912 0.03822 44 4XZ -0.14029 -0.01252 -0.02427 0.00356 0.01575 45 4YZ 0.01802 0.15075 0.08445 0.03432 -0.01210 46 4 C 1S 0.02621 0.00483 0.03999 -0.07596 -0.01231 47 2S 0.08383 0.00049 0.15849 0.62561 0.52555 48 2PX 0.03395 0.00964 0.12837 -0.01232 0.03659 49 2PY -0.03221 -0.01683 -0.05102 -0.02432 0.01104 50 2PZ -0.03080 -0.00144 -0.08862 -0.01711 -0.06237 51 3S -0.52812 0.15248 -2.07904 -0.04246 -1.56911 52 3PX 0.34032 0.15579 0.81408 0.22610 0.77878 53 3PY -0.01437 -0.25248 0.40953 -0.00139 0.46257 54 3PZ 0.00398 -0.09752 0.05512 0.02420 0.08835 55 4XX -0.09917 -0.05791 -0.09453 -0.36596 -0.20857 56 4YY 0.06961 0.11940 0.17592 -0.28054 -0.16858 57 4ZZ 0.09117 -0.03807 -0.00865 -0.32460 -0.17394 58 4XY 0.03318 -0.02538 0.01712 0.00430 -0.02241 59 4XZ 0.04346 0.12432 0.09127 0.00522 0.04518 60 4YZ 0.02238 -0.00801 0.05028 0.01892 0.02097 61 5 H 1S -0.00355 0.01875 -0.00512 0.02932 -0.02077 62 2S -0.06518 -0.00302 0.04424 -0.13313 0.18916 63 6 H 1S 0.04382 -0.00637 -0.18667 0.07271 -0.15728 64 2S -0.00115 0.06607 -0.02903 -0.07170 0.01369 65 7 H 1S -0.00358 -0.01864 0.00499 0.02930 0.02088 66 2S -0.06541 0.00309 -0.04415 -0.13338 -0.18944 67 8 H 1S 0.04396 0.00625 0.18670 0.07271 0.15749 68 2S -0.00132 -0.06602 0.02883 -0.07174 -0.01451 69 9 C 1S -0.00547 0.03438 -0.01202 0.03330 0.06939 70 2S 0.02083 0.08228 0.20904 -0.34651 -0.50616 71 2PX -0.02441 -0.00113 0.03361 -0.00424 0.04689 72 2PY 0.02756 0.04337 0.05785 -0.05075 0.08477 73 2PZ 0.01693 0.03567 -0.09348 -0.00311 -0.04400 74 3S 0.00402 -1.32823 1.50410 -0.03077 1.04573 75 3PX -0.01040 -0.08584 0.10152 -0.06106 0.03324 76 3PY -0.05792 0.02681 0.40675 0.07295 0.29550 77 3PZ 0.02333 1.05313 -0.67530 -0.07385 -0.78236 78 4XX 0.01496 0.13717 -0.12843 0.15258 0.22553 79 4YY -0.04843 0.04299 0.10797 0.16636 0.40931 80 4ZZ -0.01140 -0.12370 -0.07733 0.16621 0.33784 81 4XY -0.00380 0.08636 0.03801 -0.00576 -0.01681 82 4XZ 0.03742 0.04027 -0.07350 0.04192 -0.04449 83 4YZ -0.00605 -0.85443 0.05258 0.01838 0.00794 84 10 H 1S -0.00135 -0.34505 0.02858 -0.01045 -0.01366 85 2S -0.01759 -0.05452 0.15183 0.08194 0.25600 86 11 C 1S -0.00548 -0.03439 0.01201 0.03328 -0.06995 87 2S 0.02065 -0.08211 -0.20893 -0.34588 0.50986 88 2PX -0.02443 0.00116 -0.03357 -0.00422 -0.04684 89 2PY -0.02736 0.04340 0.05783 0.05083 0.08461 90 2PZ 0.01692 -0.03574 0.09346 -0.00314 0.04407 91 3S 0.00390 1.32830 -1.50429 -0.03197 -1.04510 92 3PX -0.01046 0.08590 -0.10159 -0.06089 -0.03340 93 3PY 0.05852 0.02672 0.40680 -0.07246 0.29557 94 3PZ 0.02289 -1.05312 0.67538 -0.07322 0.78269 95 4XX 0.01498 -0.13722 0.12844 0.15244 -0.22764 96 4YY -0.04874 -0.04320 -0.10804 0.16606 -0.41139 97 4ZZ -0.01114 0.12387 0.07727 0.16597 -0.34012 98 4XY 0.00389 0.08639 0.03797 0.00575 -0.01679 99 4XZ 0.03742 -0.04043 0.07359 0.04185 0.04460 100 4YZ 0.00545 -0.85442 0.05266 -0.01837 0.00789 101 12 H 1S -0.00113 0.34503 -0.02858 -0.01042 0.01397 102 2S -0.01768 0.05450 -0.15188 0.08169 -0.25654 103 13 H 1S 0.00829 -0.14072 0.00067 0.02579 0.02553 104 2S 0.08013 0.04294 0.42398 0.01025 0.29321 105 14 H 1S 0.00841 0.14069 -0.00058 0.02588 -0.02530 106 2S 0.07998 -0.04303 -0.42388 0.01032 -0.29307 107 15 C 1S 0.05706 -0.01202 0.11377 -0.05492 -0.05565 108 2S -0.08399 -0.08754 0.63558 0.50441 1.29149 109 2PX 0.36970 0.02140 0.30905 0.05410 0.11324 110 2PY -0.11512 0.00104 -0.15235 -0.05385 0.04297 111 2PZ -0.10648 0.01939 -0.11220 -0.02671 -0.03712 112 3S -1.39580 0.73356 -5.67812 -0.80655 -4.23459 113 3PX 0.68936 -0.02870 0.72915 0.50993 1.19671 114 3PY -0.23749 -0.41540 0.53321 -0.08909 0.67420 115 3PZ -0.43853 0.05061 -2.20797 -0.21020 -1.70406 116 4XX -0.38782 0.07666 -0.62958 -0.28243 -0.63915 117 4YY 0.22604 0.02406 0.36856 -0.19149 -0.51365 118 4ZZ 0.23354 -0.10257 0.15687 -0.20825 -0.43252 119 4XY 0.25076 0.19685 0.18087 -0.03909 -0.03596 120 4XZ 0.42773 -0.01408 0.28257 0.06374 0.07139 121 4YZ -0.09294 -0.03139 -0.07392 0.01905 0.03705 122 16 H 1S -0.04402 0.00369 -0.01126 0.06324 0.11960 123 2S 0.03767 -0.03558 -0.20197 0.01346 -0.34564 124 17 C 1S 0.05705 0.01198 -0.11376 -0.05498 0.05556 125 2S -0.08424 0.08762 -0.63612 0.50546 -1.29062 126 2PX 0.36980 -0.02169 -0.30910 0.05426 -0.11319 127 2PY 0.11523 0.00098 -0.15245 0.05381 0.04306 128 2PZ -0.10642 -0.01936 0.11213 -0.02670 0.03717 129 3S -1.39471 -0.73266 5.67913 -0.80913 4.23371 130 3PX 0.68968 0.02815 -0.72913 0.51087 -1.19659 131 3PY 0.23779 -0.41553 0.53265 0.08861 0.67363 132 3PZ -0.43749 -0.05029 2.20787 -0.21084 1.70305 133 4XX -0.38813 -0.07644 0.62982 -0.28290 0.63871 134 4YY 0.22615 -0.02418 -0.36840 -0.19194 0.51335 135 4ZZ 0.23384 0.10241 -0.15691 -0.20865 0.43208 136 4XY -0.25082 0.19709 0.18101 0.03908 -0.03603 137 4XZ 0.42750 0.01368 -0.28228 0.06380 -0.07122 138 4YZ 0.09293 -0.03145 -0.07390 -0.01909 0.03702 139 18 H 1S -0.04400 -0.00364 0.01115 0.06342 -0.11958 140 2S 0.03787 0.03559 0.20183 0.01319 0.34531 141 19 C 1S -0.06433 0.00002 0.00001 -0.12932 -0.00011 142 2S 0.02291 -0.00001 0.00009 1.11616 0.00088 143 2PX 0.19543 -0.00005 0.00004 -0.12573 -0.00004 144 2PY 0.00002 0.07159 0.19824 0.00001 -0.08068 145 2PZ -0.23166 0.00006 0.00004 0.09437 0.00007 146 3S 1.83688 -0.00041 -0.00009 -1.86102 -0.00079 147 3PX 0.40842 0.00000 -0.00017 -0.57985 -0.00060 148 3PY 0.00004 0.07228 0.68992 0.00011 -0.34762 149 3PZ -0.39704 0.00021 0.00011 0.62571 0.00023 150 4XX -0.19791 0.00008 -0.00001 -0.61476 -0.00049 151 4YY 0.29755 -0.00010 0.00012 -0.47916 -0.00042 152 4ZZ -0.07921 0.00001 -0.00007 -0.60404 -0.00056 153 4XY 0.00000 0.07961 0.21924 0.00001 0.00980 154 4XZ -0.20667 0.00007 0.00004 0.04575 0.00006 155 4YZ 0.00015 -0.03054 -0.25526 0.00009 -0.11652 156 20 H 1S -0.08614 0.00001 0.00001 0.24045 0.00019 157 2S -0.08303 -0.00005 0.00003 -0.11900 -0.00016 158 21 H 1S -0.00635 0.00001 0.00000 0.21964 0.00008 159 2S -0.08495 0.00006 -0.00008 -0.00549 -0.00019 160 22 O 1S -0.01243 0.00443 -0.01299 -0.36390 0.38989 161 2S -0.22255 -0.05961 0.64610 -0.38969 0.67342 162 2PX -0.06951 0.01128 0.03976 -0.05907 0.09225 163 2PY 0.04893 -0.02539 -0.01931 -0.10790 0.16006 164 2PZ 0.03162 -0.00769 -0.01124 -0.00528 0.00278 165 3S 0.64795 0.13784 -1.98107 4.46627 -5.48468 166 3PX 1.29263 -0.06344 -1.68062 0.31307 -1.18700 167 3PY -0.31526 0.18807 -0.10336 0.86188 -0.80414 168 3PZ -0.62286 0.04015 0.57707 0.06650 0.22159 169 4XX 0.57179 -0.08913 -0.67825 -1.06903 1.02092 170 4YY -0.41076 0.12219 0.22796 -1.11439 1.23917 171 4ZZ -0.14296 0.02969 0.05422 -1.24662 1.39953 172 4XY 0.53240 0.06201 -0.42124 -0.02791 -0.17195 173 4XZ -0.22392 -0.01252 0.21084 -0.10011 0.19437 174 4YZ -0.31256 -0.00054 0.22595 0.11241 0.02245 175 23 O 1S -0.01243 -0.00442 0.01302 -0.36350 -0.39016 176 2S -0.22263 0.05992 -0.64619 -0.38920 -0.67399 177 2PX -0.06953 -0.01123 -0.03976 -0.05898 -0.09226 178 2PY -0.04895 -0.02537 -0.01931 0.10773 0.16015 179 2PZ 0.03158 0.00769 0.01126 -0.00522 -0.00267 180 3S 0.64826 -0.13869 1.98110 4.46143 5.48891 181 3PX 1.29270 0.06245 1.68060 0.31218 1.18727 182 3PY 0.31550 0.18802 -0.10314 -0.86120 -0.80514 183 3PZ -0.62272 -0.03979 -0.57747 0.06621 -0.22205 184 4XX 0.57171 0.08870 0.67818 -1.06791 -1.02176 185 4YY -0.41096 -0.12194 -0.22804 -1.11303 -1.23986 186 4ZZ -0.14273 -0.02958 -0.05384 -1.24523 -1.40042 187 4XY -0.53218 0.06237 -0.42117 0.02807 -0.17186 188 4XZ -0.22415 0.01264 -0.21115 -0.09995 -0.19467 189 4YZ 0.31234 -0.00076 0.22600 -0.11234 0.02242 181 182 183 184 185 V V V V V Eigenvalues -- 4.18045 4.26864 4.30015 4.42951 4.43192 1 1 C 1S -0.22024 0.17511 -0.17787 0.17327 0.06141 2 2S 1.30048 -0.81638 0.90273 -1.03387 -0.16205 3 2PX 0.01931 -0.03610 0.05336 -0.05758 -0.01347 4 2PY 0.01778 0.00602 0.00800 0.05190 0.01638 5 2PZ 0.00003 0.02384 0.00040 -0.00782 0.03554 6 3S 0.64729 -0.92044 0.94431 -0.50864 -0.34836 7 3PX 0.04793 0.15110 -0.15281 -0.06313 0.07593 8 3PY -0.05465 0.02223 -0.08908 0.04020 -0.00013 9 3PZ -0.05071 -0.10848 -0.08038 0.37872 -0.18440 10 4XX -0.84698 0.64248 -0.67392 0.66572 0.18494 11 4YY -0.75107 0.57358 -0.58971 0.76288 0.17800 12 4ZZ -0.86985 0.64109 -0.69880 0.67883 0.18003 13 4XY 0.04094 0.01365 -0.01701 -0.03296 -0.02418 14 4XZ -0.02138 0.01428 0.04473 0.01701 0.05314 15 4YZ -0.01199 -0.00771 0.00836 0.02439 0.00324 16 2 C 1S -0.16259 -0.02879 0.07024 0.13784 0.07949 17 2S 0.83406 0.06193 -0.49498 -0.07420 -0.42847 18 2PX 0.02244 -0.03865 0.05374 -0.03049 -0.01665 19 2PY -0.01094 -0.00143 0.00847 0.08824 0.01295 20 2PZ 0.00513 0.03102 0.01369 -0.01925 0.02474 21 3S 0.57914 0.25124 -0.19860 -1.23228 -0.53846 22 3PX -0.01583 0.11362 -0.23849 -0.00754 0.10751 23 3PY 0.15709 0.09044 0.11569 -0.79772 -0.09427 24 3PZ -0.01558 -0.04069 0.09767 -0.02198 -0.21256 25 4XX -0.49244 -0.11027 0.30200 0.35907 0.27165 26 4YY -0.67129 -0.09570 0.30374 0.33763 0.31015 27 4ZZ -0.50206 0.00562 0.29933 0.25220 0.37797 28 4XY 0.02066 -0.04590 0.04989 -0.01837 0.02043 29 4XZ -0.01904 0.04538 -0.09866 0.03330 -0.01099 30 4YZ -0.00534 0.04322 0.04201 -0.04722 0.04463 31 3 C 1S -0.16247 -0.02869 0.07020 -0.13273 0.08769 32 2S 0.83499 0.06225 -0.49387 0.04796 -0.43177 33 2PX 0.02265 -0.03855 0.05381 0.02943 -0.01846 34 2PY 0.01088 0.00138 -0.00851 0.08725 -0.01836 35 2PZ 0.00518 0.03105 0.01371 0.02075 0.02360 36 3S 0.57412 0.24846 -0.20136 1.19729 -0.61280 37 3PX -0.01548 0.11342 -0.23828 0.01401 0.10656 38 3PY -0.15463 -0.08908 -0.11411 -0.79017 0.14339 39 3PZ -0.01544 -0.04098 0.09817 0.00892 -0.21354 40 4XX -0.49266 -0.11019 0.30137 -0.34192 0.29255 41 4YY -0.67125 -0.09559 0.30341 -0.31808 0.32998 42 4ZZ -0.50205 0.00572 0.29904 -0.22867 0.39261 43 4XY -0.02076 0.04593 -0.04987 -0.01953 -0.01912 44 4XZ -0.01913 0.04540 -0.09870 -0.03389 -0.00886 45 4YZ 0.00537 -0.04321 -0.04204 -0.04982 -0.04181 46 4 C 1S -0.22025 0.17517 -0.17783 -0.16906 0.07232 47 2S 1.29983 -0.81722 0.90161 1.02127 -0.22753 48 2PX 0.01927 -0.03614 0.05334 0.05664 -0.01705 49 2PY -0.01777 -0.00603 -0.00800 0.05081 -0.01958 50 2PZ 0.00014 0.02387 0.00049 0.00995 0.03506 51 3S 0.65002 -0.91895 0.94646 0.48578 -0.38102 52 3PX 0.04643 0.15039 -0.15425 0.06735 0.07147 53 3PY 0.05388 -0.02270 0.08827 0.03978 -0.00237 54 3PZ -0.05086 -0.10794 -0.08078 -0.38931 -0.16076 55 4XX -0.84682 0.64289 -0.67340 -0.65266 0.22709 56 4YY -0.75096 0.57394 -0.58931 -0.75010 0.22621 57 4ZZ -0.86961 0.64143 -0.69844 -0.66595 0.22278 58 4XY -0.04095 -0.01357 0.01703 -0.03143 0.02618 59 4XZ -0.02151 0.01425 0.04463 -0.01374 0.05404 60 4YZ 0.01184 0.00780 -0.00849 0.02430 -0.00469 61 5 H 1S 0.09399 -0.02807 0.03862 -0.10314 0.00117 62 2S -0.21029 0.15309 -0.10324 0.12604 0.08997 63 6 H 1S 0.07421 -0.03414 0.03207 -0.00499 -0.00762 64 2S -0.21022 0.12526 -0.25326 0.27746 -0.06483 65 7 H 1S 0.09400 -0.02826 0.03861 0.10298 -0.00527 66 2S -0.20996 0.15322 -0.10277 -0.12007 0.09807 67 8 H 1S 0.07391 -0.03419 0.03176 0.00446 -0.00795 68 2S -0.21011 0.12551 -0.25331 -0.28069 -0.04720 69 9 C 1S -0.14207 -0.21035 -0.07130 0.25162 -0.24750 70 2S 1.02962 1.21219 0.43282 -1.37177 1.15869 71 2PX 0.01051 0.00205 0.00387 -0.00296 0.01562 72 2PY 0.05684 0.03925 0.02358 0.21876 -0.00987 73 2PZ -0.01562 0.05626 0.04539 -0.09308 0.11025 74 3S 0.20201 0.59658 0.14895 -1.13275 1.15500 75 3PX -0.02345 -0.00618 -0.03227 0.03131 -0.05281 76 3PY -0.10724 0.03771 0.03487 -0.31388 0.11282 77 3PZ 0.14160 -0.10035 -0.01360 -0.10431 -0.44403 78 4XX -0.57198 -0.78530 -0.27449 0.95066 -0.91457 79 4YY -0.55224 -0.74487 -0.25889 1.18429 -0.81581 80 4ZZ -0.55342 -0.82646 -0.31562 0.95802 -0.92481 81 4XY -0.00543 0.00875 -0.02039 0.01438 -0.00243 82 4XZ 0.00358 -0.01735 0.04942 -0.00022 0.03908 83 4YZ 0.04696 0.01274 -0.02634 -0.01666 0.00588 84 10 H 1S 0.06844 0.10203 0.03122 -0.10160 0.11852 85 2S -0.19005 -0.12906 -0.03652 0.20927 -0.06013 86 11 C 1S -0.14200 -0.21024 -0.07142 -0.26613 -0.23209 87 2S 1.02915 1.21152 0.43347 1.43949 1.07515 88 2PX 0.01061 0.00207 0.00392 0.00400 0.01541 89 2PY -0.05692 -0.03937 -0.02345 0.21894 -0.00312 90 2PZ -0.01571 0.05624 0.04537 0.09953 0.10446 91 3S 0.20364 0.59713 0.15082 1.20069 1.08681 92 3PX -0.02354 -0.00608 -0.03230 -0.03454 -0.05061 93 3PY 0.10690 -0.03776 -0.03552 -0.32005 -0.09446 94 3PZ 0.14053 -0.10123 -0.01424 0.07727 -0.45003 95 4XX -0.57177 -0.78494 -0.27495 -1.00426 -0.85637 96 4YY -0.55183 -0.74427 -0.25947 -1.23153 -0.74401 97 4ZZ -0.55305 -0.82597 -0.31602 -1.01221 -0.86620 98 4XY 0.00552 -0.00872 0.02044 0.01442 0.00157 99 4XZ 0.00351 -0.01738 0.04940 0.00254 0.03893 100 4YZ -0.04697 -0.01274 0.02630 -0.01692 -0.00483 101 12 H 1S 0.06842 0.10200 0.03132 0.10855 0.11229 102 2S -0.18977 -0.12874 -0.03647 -0.21255 -0.04740 103 13 H 1S 0.10917 0.00843 -0.02305 0.06352 -0.02315 104 2S -0.11750 0.00944 0.11272 0.16530 0.07960 105 14 H 1S 0.10919 0.00846 -0.02305 -0.06486 -0.01913 106 2S -0.11702 0.00973 0.11312 -0.16030 0.08980 107 15 C 1S -0.11692 -0.09108 0.24911 -0.05571 0.11488 108 2S 0.70196 0.64148 -1.15040 0.38816 -0.53134 109 2PX 0.02698 0.01345 -0.02701 -0.05052 0.01978 110 2PY -0.00420 -0.04007 -0.02653 0.01540 -0.03094 111 2PZ -0.01202 0.00419 0.06739 -0.00007 0.03872 112 3S 0.35425 0.18060 -0.92916 0.31603 -0.80910 113 3PX -0.22197 0.14243 -0.13831 -0.67141 0.25889 114 3PY 0.02453 0.08533 0.14764 0.14258 -0.07399 115 3PZ 0.03896 -0.21345 -0.19780 -0.01216 -0.22125 116 4XX -0.49253 -0.41722 0.93576 -0.24010 0.45927 117 4YY -0.39776 -0.33102 0.80139 -0.24575 0.40139 118 4ZZ -0.45466 -0.40842 0.93878 -0.23228 0.40939 119 4XY 0.06513 0.00360 -0.03988 0.05931 -0.04448 120 4XZ 0.01867 0.03427 -0.02115 0.00623 -0.03064 121 4YZ 0.02484 0.00098 -0.01189 0.03074 -0.02586 122 16 H 1S 0.05041 0.02235 -0.11904 0.00357 -0.02958 123 2S -0.08856 -0.18743 0.17192 -0.09654 0.06374 124 17 C 1S -0.11705 -0.09111 0.24904 0.06249 0.11131 125 2S 0.70469 0.64217 -1.14905 -0.41927 -0.50669 126 2PX 0.02724 0.01353 -0.02692 0.05158 0.01676 127 2PY 0.00411 0.04005 0.02650 0.01718 0.02995 128 2PZ -0.01209 0.00417 0.06735 0.00236 0.03856 129 3S 0.34647 0.17745 -0.93305 -0.36394 -0.79053 130 3PX -0.22001 0.14361 -0.13730 0.68577 0.21842 131 3PY -0.02589 -0.08583 -0.14814 0.14700 0.06488 132 3PZ 0.03589 -0.21473 -0.19967 -0.00075 -0.22147 133 4XX -0.49388 -0.41761 0.93506 0.26713 0.44379 134 4YY -0.39893 -0.33127 0.80082 0.26933 0.38576 135 4ZZ -0.45557 -0.40863 0.93827 0.25636 0.39457 136 4XY -0.06508 -0.00359 0.03996 0.06184 0.04082 137 4XZ 0.01876 0.03435 -0.02111 -0.00808 -0.03012 138 4YZ -0.02490 -0.00102 0.01186 0.03228 0.02397 139 18 H 1S 0.05066 0.02241 -0.11894 -0.00532 -0.02917 140 2S -0.08919 -0.18766 0.17149 0.10036 0.05794 141 19 C 1S 0.09830 -0.27722 -0.25223 0.00827 0.27230 142 2S -0.54854 1.75047 1.26546 -0.04227 -1.38807 143 2PX 0.06191 -0.06027 -0.07537 0.00208 0.06834 144 2PY 0.00008 0.00000 0.00001 0.04369 -0.00127 145 2PZ -0.02974 0.09631 0.06167 -0.00004 -0.00017 146 3S -0.01727 0.97718 1.48216 -0.07430 -2.47101 147 3PX -0.04081 -0.26768 0.20380 -0.01745 -0.58641 148 3PY 0.00035 0.00015 0.00012 0.18568 -0.00555 149 3PZ -0.11730 0.07138 0.01541 0.00646 0.21458 150 4XX 0.38070 -1.10922 -0.89455 0.03182 1.04712 151 4YY 0.35703 -1.22557 -1.04607 0.03482 1.14735 152 4ZZ 0.38395 -1.13214 -0.96483 0.02981 0.97962 153 4XY -0.00001 -0.00002 -0.00002 0.00213 -0.00005 154 4XZ 0.01246 0.07682 0.00183 0.00002 0.00107 155 4YZ 0.00010 0.00004 0.00005 0.05155 -0.00148 156 20 H 1S -0.03838 0.13697 0.04776 0.00348 0.11771 157 2S 0.08415 -0.34854 -0.40473 0.00801 0.26451 158 21 H 1S -0.07808 0.05912 0.04642 -0.00103 -0.03327 159 2S 0.01866 -0.37332 -0.22570 0.00638 0.20808 160 22 O 1S 0.08028 0.01006 0.04486 -0.16742 -0.18281 161 2S 0.08421 -0.13145 0.01457 -0.25109 -0.24329 162 2PX 0.04748 -0.00840 -0.03539 -0.07450 -0.03862 163 2PY 0.02584 0.03324 0.01627 -0.08020 -0.09108 164 2PZ -0.01027 0.01516 0.02296 -0.00549 -0.01439 165 3S -0.94967 0.11826 -0.52145 2.14543 2.65831 166 3PX -0.04401 0.08372 -0.09597 0.31574 0.20106 167 3PY -0.15780 0.20020 0.02104 0.27988 0.41528 168 3PZ -0.02098 0.04358 0.06169 -0.03671 0.08202 169 4XX 0.30383 0.10105 0.02355 -0.54777 -0.62679 170 4YY 0.22254 0.18113 0.30378 -0.54973 -0.65751 171 4ZZ 0.28421 0.03179 0.12636 -0.58299 -0.62826 172 4XY 0.06383 -0.04813 -0.12264 0.01548 0.05922 173 4XZ -0.02958 -0.08224 0.04363 -0.02009 0.07330 174 4YZ -0.04494 0.10914 0.09410 0.01538 -0.03625 175 23 O 1S 0.08099 0.01039 0.04520 0.15619 -0.19236 176 2S 0.08545 -0.13086 0.01525 0.23619 -0.25764 177 2PX 0.04765 -0.00831 -0.03529 0.07207 -0.04295 178 2PY -0.02613 -0.03339 -0.01643 -0.07460 0.09567 179 2PZ -0.01027 0.01517 0.02298 0.00458 -0.01463 180 3S -0.95962 0.11368 -0.52641 -1.98270 2.78017 181 3PX -0.04617 0.08271 -0.09716 -0.30310 0.21918 182 3PY 0.15929 -0.19958 -0.02035 0.25473 -0.43100 183 3PZ -0.02054 0.04363 0.06186 0.04158 0.07952 184 4XX 0.30564 0.10192 0.02444 0.50931 -0.65807 185 4YY 0.22478 0.18225 0.30494 0.50929 -0.68878 186 4ZZ 0.28682 0.03289 0.12749 0.54438 -0.66150 187 4XY -0.06351 0.04831 0.12279 0.01184 -0.06000 188 4XZ -0.02924 -0.08210 0.04385 0.02447 0.07204 189 4YZ 0.04488 -0.10908 -0.09407 0.01758 0.03523 186 187 188 189 V V V V Eigenvalues -- 4.56431 4.56629 4.71900 4.98231 1 1 C 1S 0.08932 -0.32869 -0.07384 0.09068 2 2S -0.47482 1.39192 0.27608 -0.14134 3 2PX -0.01982 0.08366 -0.00761 0.09693 4 2PY -0.00793 -0.05535 0.00341 -0.00693 5 2PZ 0.02125 -0.05280 0.03015 -0.04364 6 3S -0.80153 2.82865 1.58253 -3.25556 7 3PX 0.12732 -0.14447 -0.46717 0.75553 8 3PY 0.07897 0.49344 0.11348 -0.56592 9 3PZ -0.12419 0.28173 -0.18904 -0.42638 10 4XX 0.43559 -1.13835 -0.24934 0.29022 11 4YY 0.29154 -1.32081 -0.29823 0.27341 12 4ZZ 0.34794 -1.12035 -0.24816 0.21360 13 4XY 0.07132 -0.04013 -0.06759 0.07260 14 4XZ -0.03308 -0.00785 0.06734 -0.01831 15 4YZ -0.03917 0.02760 0.00145 -0.05790 16 2 C 1S -0.31080 -0.04742 0.20345 -0.43367 17 2S 1.54432 0.11889 -0.62730 0.62861 18 2PX 0.01230 -0.01121 -0.04844 -0.06265 19 2PY -0.07617 -0.03770 0.12487 -0.22848 20 2PZ 0.00247 0.03622 -0.07733 -0.04567 21 3S 2.51667 0.67621 -1.92749 7.08429 22 3PX -0.16672 -0.17956 -0.41935 -0.42972 23 3PY 0.23432 0.45588 -0.87108 2.58443 24 3PZ 0.02496 0.04931 0.06604 -0.05049 25 4XX -1.22204 -0.04960 0.67326 -1.22981 26 4YY -1.15756 -0.15779 0.66817 -1.23414 27 4ZZ -1.21018 -0.23495 0.69375 -1.28198 28 4XY -0.00700 0.05097 0.02028 -0.02421 29 4XZ -0.02430 -0.06404 -0.09147 -0.02708 30 4YZ 0.02660 -0.05776 0.05234 0.03393 31 3 C 1S -0.30907 0.05853 -0.20327 0.43366 32 2S 1.53982 -0.17412 0.62643 -0.62858 33 2PX 0.01270 0.01079 0.04849 0.06261 34 2PY 0.07484 -0.04044 0.12487 -0.22847 35 2PZ 0.00118 -0.03629 0.07733 0.04567 36 3S 2.49151 -0.76644 1.92595 -7.08382 37 3PX -0.15986 0.18564 0.41907 0.43002 38 3PY -0.21796 0.46393 -0.87148 2.58429 39 3PZ 0.02320 -0.04946 -0.06606 0.05015 40 4XX -1.22014 0.09350 -0.67247 1.22976 41 4YY -1.15174 0.19918 -0.66753 1.23410 42 4ZZ -1.20155 0.27805 -0.69311 1.28192 43 4XY 0.00889 0.05076 0.02024 -0.02426 44 4XZ -0.02186 0.06494 0.09148 0.02706 45 4YZ -0.02866 -0.05674 0.05235 0.03391 46 4 C 1S 0.10123 0.32517 0.07367 -0.09076 47 2S -0.52564 -1.37381 -0.27537 0.14156 48 2PX -0.02281 -0.08284 0.00763 -0.09686 49 2PY 0.00593 -0.05552 0.00338 -0.00690 50 2PZ 0.02317 0.05201 -0.03020 0.04369 51 3S -0.90370 -2.79719 -1.58128 3.25600 52 3PX 0.13229 0.13943 0.46724 -0.75531 53 3PY -0.06142 0.49578 0.11384 -0.56569 54 3PZ -0.13440 -0.27681 0.18890 0.42702 55 4XX 0.47683 1.12168 0.24864 -0.29051 56 4YY 0.33962 1.30922 0.29772 -0.27367 57 4ZZ 0.38865 1.10687 0.24750 -0.21379 58 4XY -0.07275 -0.03761 -0.06749 0.07255 59 4XZ -0.03290 0.00896 -0.06730 0.01826 60 4YZ 0.04021 0.02607 0.00143 -0.05799 61 5 H 1S -0.00557 -0.04521 -0.02380 0.10858 62 2S 0.15302 -0.34694 0.04406 0.15261 63 6 H 1S 0.00220 0.00058 -0.07918 0.12427 64 2S 0.06738 -0.23174 -0.25122 0.03946 65 7 H 1S -0.00388 0.04526 0.02377 -0.10846 66 2S 0.16552 0.34103 -0.04439 -0.15273 67 8 H 1S 0.00207 -0.00058 0.07926 -0.12436 68 2S 0.07594 0.22943 0.25099 -0.03954 69 9 C 1S 0.01059 0.21786 -0.14483 -0.02984 70 2S -0.14174 -0.84989 0.45345 -0.09261 71 2PX -0.00460 -0.00023 -0.02399 -0.02834 72 2PY -0.03188 0.14330 -0.06863 -0.03093 73 2PZ -0.01037 -0.09731 0.07195 0.10797 74 3S -0.62138 -2.95516 2.97266 -1.73172 75 3PX 0.00069 -0.12310 0.05209 -0.10124 76 3PY 0.17602 -1.03591 1.08008 0.09338 77 3PZ 0.12657 0.96381 -1.10520 1.02471 78 4XX 0.07472 0.73279 -0.45097 -0.06072 79 4YY 0.05605 0.93801 -0.59549 -0.08256 80 4ZZ 0.12994 0.75430 -0.50766 0.00054 81 4XY -0.02036 -0.02809 -0.02715 -0.02744 82 4XZ 0.00566 0.02935 0.05396 0.02610 83 4YZ 0.09819 0.04623 -0.09279 0.06750 84 10 H 1S 0.06414 -0.11138 0.07654 0.02792 85 2S 0.05859 -0.16730 0.25959 -0.12419 86 11 C 1S 0.00273 -0.21761 0.14487 0.02974 87 2S -0.11096 0.85273 -0.45343 0.09290 88 2PX -0.00458 0.00038 0.02401 0.02830 89 2PY 0.03705 0.14197 -0.06869 -0.03090 90 2PZ -0.00689 0.09735 -0.07198 -0.10786 91 3S -0.51523 2.97315 -2.97264 1.73216 92 3PX 0.00511 0.12280 -0.05190 0.10145 93 3PY -0.21294 -1.02857 1.08055 0.09310 94 3PZ 0.09213 -0.96634 1.10531 -1.02504 95 4XX 0.04824 -0.73333 0.45106 0.06038 96 4YY 0.02221 -0.93794 0.59560 0.08231 97 4ZZ 0.10275 -0.75683 0.50774 -0.00089 98 4XY 0.01930 -0.02887 -0.02715 -0.02744 99 4XZ 0.00457 -0.02953 -0.05401 -0.02616 100 4YZ -0.09655 0.04984 -0.09275 0.06746 101 12 H 1S 0.06811 0.10872 -0.07664 -0.02784 102 2S 0.06446 0.16499 -0.25973 0.12428 103 13 H 1S 0.01243 -0.04568 0.08091 -0.03415 104 2S -0.30418 -0.06608 0.06038 -0.17608 105 14 H 1S 0.01401 0.04524 -0.08083 0.03415 106 2S -0.30153 0.07690 -0.06000 0.17607 107 15 C 1S 0.19001 -0.04799 -0.33662 -0.26071 108 2S -0.84467 0.17442 1.03733 0.31816 109 2PX -0.01171 -0.01486 -0.06328 0.03008 110 2PY -0.02610 0.00223 0.02435 -0.01619 111 2PZ 0.07742 0.04034 -0.12922 -0.04070 112 3S -1.48348 0.90697 3.65917 6.62436 113 3PX -0.04000 0.28803 -0.39664 0.19927 114 3PY -0.05055 -0.12180 -0.84111 -1.15305 115 3PZ -0.38248 -0.25306 0.83682 1.90659 116 4XX 0.77787 -0.13318 -1.10698 -0.67566 117 4YY 0.61167 -0.18624 -1.19235 -0.76340 118 4ZZ 0.74434 -0.18255 -1.07999 -0.73180 119 4XY 0.04446 -0.03062 0.03833 -0.05119 120 4XZ 0.05735 -0.01839 0.04561 -0.07253 121 4YZ 0.03910 0.00084 -0.01712 -0.08928 122 16 H 1S -0.04441 -0.06509 0.02454 -0.07680 123 2S 0.11505 -0.20927 -0.08833 0.09076 124 17 C 1S 0.19181 0.04071 0.33647 0.26089 125 2S -0.85103 -0.14260 -1.03673 -0.31861 126 2PX -0.01116 0.01518 0.06322 -0.03004 127 2PY 0.02616 0.00111 0.02431 -0.01610 128 2PZ 0.07601 -0.04323 0.12917 0.04078 129 3S -1.51771 -0.84942 -3.65819 -6.62577 130 3PX -0.04959 -0.28667 0.39704 -0.19926 131 3PY 0.04577 -0.12365 -0.84099 -1.15293 132 3PZ -0.37392 0.26761 -0.83673 -1.90706 133 4XX 0.78270 0.10373 1.10640 0.67627 134 4YY 0.61872 0.16282 1.19188 0.76396 135 4ZZ 0.75112 0.15421 1.07941 0.73243 136 4XY -0.04550 -0.02905 0.03831 -0.05116 137 4XZ 0.05798 0.01631 -0.04563 0.07248 138 4YZ -0.03909 0.00219 -0.01706 -0.08931 139 18 H 1S -0.04210 0.06677 -0.02452 0.07678 140 2S 0.12256 0.20471 0.08817 -0.09064 141 19 C 1S -0.01796 0.00015 -0.00001 0.00001 142 2S -0.13225 0.00313 0.00008 -0.00013 143 2PX -0.03961 0.00069 0.00000 0.00000 144 2PY 0.00065 0.03583 0.05084 0.07073 145 2PZ 0.00100 -0.00008 0.00001 0.00002 146 3S 0.23258 -0.00177 0.00005 0.00001 147 3PX 0.28412 -0.00434 0.00001 0.00014 148 3PY 0.00054 0.02857 0.20913 0.01672 149 3PZ 0.07298 -0.00156 0.00010 0.00002 150 4XX 0.02443 -0.00109 -0.00004 0.00011 151 4YY -0.02131 -0.00029 -0.00008 0.00001 152 4ZZ -0.03089 0.00000 -0.00001 0.00004 153 4XY 0.00015 0.00882 0.02006 0.01013 154 4XZ -0.03171 0.00055 0.00002 0.00000 155 4YZ 0.00011 0.00484 0.02023 0.02599 156 20 H 1S -0.03928 0.00052 -0.00001 -0.00001 157 2S -0.07877 0.00124 -0.00007 0.00000 158 21 H 1S 0.01809 -0.00032 0.00000 -0.00001 159 2S 0.10242 -0.00192 0.00001 0.00008 160 22 O 1S -0.02985 -0.02038 -0.11292 -0.09154 161 2S -0.02984 -0.02654 -0.21277 -0.25506 162 2PX -0.01623 -0.00828 -0.05265 -0.01501 163 2PY -0.02136 -0.02379 -0.04955 -0.02694 164 2PZ 0.01629 -0.01556 0.00463 -0.00587 165 3S 0.49500 0.17853 1.99218 2.09978 166 3PX 0.06235 0.00109 0.32401 0.60816 167 3PY 0.05773 0.08253 0.26165 0.29285 168 3PZ -0.05267 0.02556 0.03192 -0.02174 169 4XX -0.17057 -0.08027 -0.42571 -0.25473 170 4YY -0.05099 -0.06525 -0.36753 -0.27780 171 4ZZ -0.12587 -0.06328 -0.37494 -0.30869 172 4XY -0.02480 0.00472 -0.04589 0.02128 173 4XZ 0.02586 -0.01463 0.08531 0.01853 174 4YZ 0.02754 0.01311 0.03679 0.03518 175 23 O 1S -0.02897 0.02186 0.11292 0.09155 176 2S -0.02863 0.02839 0.21274 0.25509 177 2PX -0.01586 0.00898 0.05265 0.01499 178 2PY 0.02044 -0.02475 -0.04956 -0.02692 179 2PZ 0.01684 0.01501 -0.00468 0.00585 180 3S 0.48616 -0.20285 -1.99234 -2.09989 181 3PX 0.06183 -0.00394 -0.32400 -0.60824 182 3PY -0.05448 0.08585 0.26165 0.29276 183 3PZ -0.05350 -0.02402 -0.03172 0.02205 184 4XX -0.16715 0.08779 0.42579 0.25466 185 4YY -0.04817 0.06836 0.36749 0.27786 186 4ZZ -0.12312 0.06922 0.37505 0.30870 187 4XY 0.02493 0.00388 -0.04589 0.02129 188 4XZ 0.02639 0.01356 -0.08537 -0.01846 189 4YZ -0.02704 0.01416 0.03676 0.03513 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05163 2 2S -0.05388 0.30549 3 2PX -0.00163 0.00271 0.39102 4 2PY 0.00158 0.00032 -0.00676 0.38161 5 2PZ 0.00044 0.00091 0.00909 0.00310 0.40268 6 3S -0.19120 0.29144 -0.04320 -0.00070 0.01657 7 3PX 0.00387 -0.00063 0.19176 -0.00197 0.00406 8 3PY -0.00041 -0.00419 -0.00384 0.17518 -0.00169 9 3PZ 0.00000 -0.00185 0.00148 0.00053 0.18136 10 4XX -0.01656 -0.00285 0.00043 -0.00904 0.01440 11 4YY -0.01540 -0.00529 -0.00046 0.01588 0.00032 12 4ZZ -0.01750 -0.00068 0.00467 -0.01055 -0.01668 13 4XY 0.00149 -0.00305 -0.01172 0.00082 -0.00149 14 4XZ -0.00087 0.00227 0.01547 -0.00083 0.00672 15 4YZ -0.00068 0.00130 -0.00125 -0.00090 -0.01420 16 2 C 1S 0.00984 -0.01894 0.05110 0.01799 -0.02377 17 2S -0.01682 0.02730 -0.10823 -0.03973 0.04978 18 2PX -0.05281 0.10321 -0.23108 -0.09794 0.11319 19 2PY -0.02172 0.03963 -0.08782 -0.02488 0.04206 20 2PZ 0.02510 -0.05191 0.11281 0.04659 -0.04627 21 3S 0.00320 0.00525 -0.08136 -0.01408 0.04379 22 3PX -0.00987 0.02657 -0.09553 -0.05208 0.05564 23 3PY -0.00789 0.01481 -0.01772 -0.00742 0.01452 24 3PZ 0.00314 -0.01098 0.04379 0.02308 -0.00986 25 4XX -0.00426 0.00745 0.00189 -0.00620 0.00752 26 4YY 0.00146 -0.00321 0.00222 0.00775 -0.00146 27 4ZZ 0.00075 -0.00238 0.00217 -0.00069 -0.00885 28 4XY -0.00300 0.00565 -0.00735 0.00455 0.00424 29 4XZ 0.00386 -0.00724 0.00836 0.00421 0.00378 30 4YZ 0.00150 -0.00303 0.00480 -0.00208 -0.00095 31 3 C 1S -0.00206 0.00472 -0.00403 0.00831 0.00148 32 2S 0.00509 -0.00991 0.01724 -0.02515 -0.00744 33 2PX 0.00403 -0.01307 0.01370 -0.03334 -0.00587 34 2PY -0.00977 0.01816 -0.00980 0.03520 0.00379 35 2PZ -0.00336 0.00942 -0.01178 0.01337 0.00396 36 3S 0.00173 -0.00413 -0.00600 -0.01512 0.00275 37 3PX 0.00369 -0.00921 0.01807 -0.03093 -0.01771 38 3PY -0.00440 0.00844 0.02322 0.00975 -0.01173 39 3PZ -0.00236 0.00522 -0.01881 0.01362 -0.00824 40 4XX 0.00029 -0.00083 0.00051 -0.00279 -0.00038 41 4YY -0.00136 0.00283 -0.00090 0.00690 0.00026 42 4ZZ 0.00049 -0.00099 0.00172 -0.00253 -0.00060 43 4XY 0.00098 -0.00183 0.00112 -0.00671 -0.00042 44 4XZ 0.00049 -0.00099 0.00174 0.00090 -0.00206 45 4YZ -0.00054 0.00099 -0.00051 0.00338 0.00014 46 4 C 1S 0.01086 -0.02100 0.00430 -0.06300 -0.00276 47 2S -0.02100 0.03380 -0.00891 0.12882 0.00592 48 2PX 0.00429 -0.00889 0.01170 0.00253 -0.00885 49 2PY 0.06300 -0.12881 -0.00247 -0.31601 0.00279 50 2PZ -0.00281 0.00603 -0.00884 -0.00254 0.00567 51 3S 0.00480 0.01374 -0.00962 0.12745 0.01219 52 3PX 0.00273 -0.00772 -0.00614 0.00246 -0.00223 53 3PY 0.01272 -0.03894 -0.01861 -0.14880 0.01044 54 3PZ -0.00166 0.00415 -0.00204 -0.00327 -0.00184 55 4XX 0.00200 -0.00471 0.00076 -0.00828 -0.00060 56 4YY -0.00706 0.01216 0.00021 0.00858 0.00016 57 4ZZ 0.00240 -0.00561 0.00120 -0.00771 -0.00049 58 4XY 0.00024 -0.00024 -0.01084 0.00044 -0.00055 59 4XZ -0.00001 -0.00005 -0.00079 0.00053 0.00003 60 4YZ -0.00021 0.00031 -0.00078 0.00015 -0.01132 61 5 H 1S -0.05288 0.10361 0.20563 -0.08738 0.14590 62 2S -0.00765 0.02486 0.18427 -0.07285 0.12860 63 6 H 1S -0.05244 0.10076 0.02088 -0.09042 -0.24989 64 2S -0.00578 0.01907 0.01983 -0.07637 -0.22871 65 7 H 1S 0.00772 -0.01916 -0.01893 -0.02788 -0.01356 66 2S 0.00991 -0.02151 -0.02505 -0.05097 -0.03179 67 8 H 1S 0.00913 -0.02224 0.00288 -0.02874 0.02033 68 2S 0.01119 -0.02416 0.01030 -0.05377 0.03407 69 9 C 1S -0.00296 0.00463 -0.00581 -0.00096 0.00974 70 2S 0.00504 -0.01395 0.01526 0.00386 -0.02590 71 2PX 0.00839 -0.02174 -0.00276 0.00264 -0.00690 72 2PY -0.00232 0.00487 -0.00332 0.00132 0.01011 73 2PZ -0.00808 0.02161 -0.02825 -0.00305 0.02775 74 3S 0.00901 -0.00868 -0.00200 -0.00846 -0.03473 75 3PX 0.00953 -0.02071 0.01104 0.00672 -0.01282 76 3PY -0.00183 0.00936 -0.02262 0.00108 0.02822 77 3PZ -0.00720 0.00952 -0.00420 0.00673 0.02357 78 4XX -0.00088 0.00126 -0.00042 -0.00001 0.00262 79 4YY 0.00032 -0.00110 0.00178 0.00070 -0.00216 80 4ZZ -0.00071 0.00081 -0.00425 -0.00124 0.00168 81 4XY 0.00095 -0.00180 0.00353 0.00188 -0.00269 82 4XZ 0.00101 -0.00240 0.00639 0.00108 -0.00442 83 4YZ 0.00038 -0.00104 0.00196 0.00110 -0.00135 84 10 H 1S -0.00252 0.00744 -0.01641 -0.00543 0.00705 85 2S -0.00329 0.01131 -0.02982 -0.01106 0.02331 86 11 C 1S -0.00198 0.00379 -0.00418 0.00394 0.00278 87 2S 0.00368 -0.00585 0.00559 -0.00849 -0.00580 88 2PX 0.01521 -0.03520 0.04443 0.00933 -0.04159 89 2PY -0.00141 0.00398 -0.00912 -0.00780 0.00911 90 2PZ -0.00398 0.00571 -0.00467 0.01914 0.00169 91 3S 0.00575 -0.01768 0.05048 -0.01856 -0.01745 92 3PX 0.01163 -0.02666 0.03914 0.00952 -0.03544 93 3PY -0.00115 0.00600 -0.01679 -0.00532 0.01762 94 3PZ -0.00156 0.00483 -0.01800 0.01345 -0.00072 95 4XX -0.00039 0.00075 -0.00057 0.00046 0.00070 96 4YY -0.00017 0.00036 -0.00002 0.00127 -0.00050 97 4ZZ 0.00010 -0.00015 0.00023 -0.00161 0.00021 98 4XY -0.00025 0.00071 0.00018 -0.00129 0.00022 99 4XZ 0.00016 -0.00023 0.00034 -0.00002 -0.00068 100 4YZ 0.00009 -0.00063 0.00078 0.00025 -0.00094 101 12 H 1S -0.00057 0.00050 -0.00130 0.00136 0.00019 102 2S 0.00027 -0.00267 0.00643 0.00077 -0.00693 103 13 H 1S -0.00741 0.01402 -0.00440 0.03487 0.00153 104 2S -0.00879 0.01749 -0.01917 0.05701 0.00849 105 14 H 1S 0.00870 -0.01757 0.01980 0.02651 -0.01145 106 2S 0.00871 -0.01693 0.03890 0.05117 -0.01993 107 15 C 1S -0.00206 0.00413 -0.00523 0.00314 0.00329 108 2S 0.00398 -0.00776 0.00946 -0.00545 -0.00387 109 2PX 0.00737 -0.01378 0.01797 -0.01204 -0.00858 110 2PY -0.00205 0.00543 -0.01263 -0.00185 0.00190 111 2PZ 0.00399 -0.00692 0.00746 -0.00758 -0.00683 112 3S 0.00666 -0.01575 0.03108 -0.01748 -0.03785 113 3PX 0.00473 -0.01172 0.01471 -0.00600 -0.00764 114 3PY -0.00027 0.00209 -0.01292 0.00107 -0.00109 115 3PZ 0.00342 -0.00406 0.00844 -0.01544 -0.01195 116 4XX -0.00015 0.00012 -0.00022 -0.00079 -0.00085 117 4YY -0.00002 0.00013 0.00074 0.00145 0.00024 118 4ZZ -0.00030 0.00068 -0.00078 -0.00040 0.00093 119 4XY 0.00007 0.00016 -0.00023 -0.00051 -0.00018 120 4XZ 0.00045 -0.00065 0.00083 -0.00091 -0.00018 121 4YZ -0.00013 0.00019 -0.00056 0.00097 -0.00019 122 16 H 1S -0.00115 0.00266 -0.00367 -0.00111 0.00439 123 2S -0.00195 0.00484 -0.00391 -0.00779 0.00880 124 17 C 1S -0.00398 0.00635 -0.01429 -0.00205 -0.00352 125 2S 0.00788 -0.01508 0.03400 0.00606 0.00568 126 2PX 0.00794 -0.02158 0.02674 0.00240 0.00408 127 2PY -0.00338 0.00621 -0.01555 -0.00377 -0.00734 128 2PZ 0.00207 -0.00311 0.02251 -0.00258 -0.01021 129 3S 0.01349 -0.02446 0.05955 0.00213 0.04146 130 3PX 0.00463 -0.00419 0.00255 -0.00640 -0.00019 131 3PY -0.00182 0.00570 -0.02206 -0.00033 -0.01105 132 3PZ -0.00015 -0.00464 0.02100 -0.01272 0.00130 133 4XX -0.00202 0.00417 -0.01146 -0.00252 0.00158 134 4YY 0.00039 -0.00134 0.00287 0.00107 -0.00061 135 4ZZ 0.00043 -0.00150 0.00403 0.00088 -0.00048 136 4XY -0.00029 0.00063 -0.00143 -0.00002 0.00006 137 4XZ 0.00081 -0.00163 0.00252 0.00049 0.00082 138 4YZ 0.00015 -0.00012 -0.00077 -0.00088 0.00080 139 18 H 1S 0.00365 -0.00776 0.01077 0.00347 0.00749 140 2S 0.00035 -0.00364 0.00399 -0.00562 -0.00708 141 19 C 1S -0.00052 0.00072 -0.00144 -0.00131 0.00051 142 2S 0.00136 -0.00242 0.00363 0.00192 -0.00059 143 2PX 0.00225 -0.00370 0.00581 0.00320 -0.00094 144 2PY -0.00296 0.00392 -0.01026 -0.00251 -0.00051 145 2PZ 0.00020 -0.00122 -0.00146 -0.00156 -0.00405 146 3S 0.00297 -0.00607 0.01234 0.00923 -0.00583 147 3PX -0.00109 0.00229 -0.00183 0.00280 0.00400 148 3PY -0.00153 0.00322 -0.00889 -0.00169 0.00024 149 3PZ -0.00010 -0.00107 -0.00457 -0.00207 -0.00319 150 4XX -0.00058 0.00128 -0.00218 -0.00072 0.00074 151 4YY 0.00034 -0.00083 0.00116 0.00021 0.00021 152 4ZZ 0.00025 -0.00035 0.00108 0.00022 -0.00076 153 4XY 0.00009 -0.00048 0.00118 0.00039 -0.00021 154 4XZ 0.00001 -0.00015 0.00023 -0.00022 0.00019 155 4YZ 0.00028 -0.00015 0.00095 0.00034 -0.00044 156 20 H 1S 0.00096 -0.00153 0.00307 0.00051 -0.00321 157 2S -0.00023 0.00197 0.00215 -0.00053 0.00210 158 21 H 1S -0.00239 0.00471 -0.00826 -0.00239 0.00296 159 2S -0.00477 0.00933 -0.01718 -0.00447 0.00724 160 22 O 1S 0.00137 -0.00275 0.00779 0.00235 0.00007 161 2S -0.00354 0.00602 -0.01626 -0.00552 0.00247 162 2PX -0.01075 0.02495 -0.05080 -0.01385 0.00978 163 2PY 0.00165 0.00605 -0.00114 0.00174 -0.00298 164 2PZ -0.00164 -0.00160 -0.01188 -0.00276 0.01269 165 3S -0.00475 0.01563 -0.05150 -0.01239 -0.01110 166 3PX -0.00738 0.01982 -0.04450 -0.00926 0.00259 167 3PY 0.00084 0.00477 -0.00458 -0.00069 -0.00321 168 3PZ -0.00210 0.00025 -0.00988 -0.00194 0.01202 169 4XX 0.00007 -0.00064 0.00230 0.00024 0.00062 170 4YY -0.00018 -0.00023 0.00061 0.00025 0.00065 171 4ZZ -0.00020 -0.00072 0.00096 -0.00007 0.00105 172 4XY -0.00042 0.00126 -0.00218 -0.00069 0.00018 173 4XZ -0.00002 -0.00008 0.00047 0.00013 -0.00011 174 4YZ -0.00002 -0.00013 -0.00039 -0.00024 0.00058 175 23 O 1S -0.00034 0.00107 -0.00092 0.00033 -0.00001 176 2S 0.00066 -0.00246 0.00333 -0.00119 -0.00128 177 2PX -0.00264 0.00474 -0.00707 0.00302 0.00154 178 2PY 0.00205 -0.00059 0.00401 -0.00302 -0.00220 179 2PZ 0.00005 -0.00086 0.00179 0.00230 0.00113 180 3S 0.00267 -0.00746 0.00512 -0.00026 0.00505 181 3PX -0.00171 0.00272 -0.00504 0.00448 0.00455 182 3PY 0.00124 -0.00020 0.00564 -0.00093 -0.00160 183 3PZ -0.00067 0.00087 0.00002 0.00240 0.00135 184 4XX -0.00005 0.00001 0.00003 -0.00019 -0.00010 185 4YY -0.00010 0.00005 0.00025 0.00013 -0.00056 186 4ZZ -0.00004 0.00003 0.00055 -0.00030 -0.00037 187 4XY 0.00005 -0.00008 0.00024 -0.00002 -0.00011 188 4XZ -0.00005 0.00012 0.00002 0.00007 0.00010 189 4YZ -0.00005 0.00013 -0.00016 0.00009 -0.00004 6 7 8 9 10 6 3S 0.33246 7 3PX -0.03405 0.10036 8 3PY -0.00365 -0.00013 0.08717 9 3PZ 0.01089 -0.00276 -0.00140 0.08588 10 4XX -0.00154 0.00076 -0.00368 0.00600 0.00123 11 4YY -0.00469 -0.00041 0.00626 0.00024 -0.00032 12 4ZZ -0.00046 0.00215 -0.00423 -0.00717 -0.00033 13 4XY -0.00224 -0.00596 0.00085 -0.00055 -0.00005 14 4XZ 0.00101 0.00739 -0.00085 0.00280 0.00034 15 4YZ 0.00104 -0.00052 -0.00046 -0.00651 -0.00048 16 2 C 1S 0.01964 0.00547 0.00352 -0.00148 -0.00376 17 2S -0.00208 -0.02909 -0.00580 0.01056 0.00697 18 2PX 0.14708 -0.13070 -0.05134 0.06324 -0.00071 19 2PY 0.07538 -0.03978 0.00454 0.01732 0.00584 20 2PZ -0.05512 0.05461 0.02479 -0.01594 -0.00834 21 3S -0.05121 -0.00173 0.00672 -0.00550 0.00716 22 3PX 0.03883 -0.05201 -0.02567 0.02984 0.00045 23 3PY 0.01478 -0.00081 0.00100 -0.00028 0.00257 24 3PZ -0.00215 0.01728 0.01046 0.00046 -0.00363 25 4XX 0.00963 0.00011 -0.00331 0.00392 0.00046 26 4YY -0.00586 0.00160 0.00269 -0.00093 -0.00045 27 4ZZ -0.00167 0.00049 0.00051 -0.00364 -0.00033 28 4XY 0.00665 -0.00418 0.00205 0.00250 -0.00020 29 4XZ -0.01017 0.00471 0.00304 0.00179 0.00033 30 4YZ -0.00317 0.00247 -0.00066 0.00000 -0.00018 31 3 C 1S -0.00171 -0.00029 0.00432 0.00018 -0.00002 32 2S -0.01941 0.01113 -0.01767 -0.00436 -0.00044 33 2PX -0.00497 0.01170 -0.03121 -0.00676 -0.00031 34 2PY 0.08036 -0.00965 0.04835 0.00317 0.00040 35 2PZ 0.01898 -0.01429 0.00869 -0.00431 0.00092 36 3S -0.01424 -0.00016 -0.00930 0.00042 0.00010 37 3PX -0.00457 0.01123 -0.01958 -0.01048 0.00016 38 3PY 0.03342 0.00733 0.01554 -0.00313 -0.00079 39 3PZ 0.01376 -0.01474 0.00515 -0.00710 -0.00021 40 4XX -0.00167 0.00000 -0.00229 0.00005 -0.00005 41 4YY 0.00617 -0.00039 0.00494 0.00003 -0.00012 42 4ZZ -0.00251 0.00053 -0.00152 -0.00008 0.00007 43 4XY -0.00175 0.00038 -0.00275 -0.00027 0.00020 44 4XZ -0.00276 0.00096 0.00182 -0.00064 -0.00005 45 4YZ 0.00121 -0.00016 0.00150 0.00002 -0.00009 46 4 C 1S 0.00480 0.00272 -0.01272 -0.00165 0.00200 47 2S 0.01375 -0.00773 0.03894 0.00411 -0.00471 48 2PX -0.00961 -0.00614 0.01864 -0.00208 0.00076 49 2PY -0.12744 -0.00242 -0.14879 0.00340 0.00828 50 2PZ 0.01228 -0.00217 -0.01031 -0.00184 -0.00060 51 3S -0.00601 -0.00773 0.02878 0.00622 -0.00542 52 3PX -0.00774 -0.00868 0.01036 0.00014 0.00056 53 3PY -0.02878 -0.01035 -0.06957 0.00534 0.00436 54 3PZ 0.00624 0.00018 -0.00528 -0.00313 -0.00030 55 4XX -0.00542 0.00057 -0.00436 -0.00029 0.00019 56 4YY 0.01377 0.00011 0.00466 -0.00014 -0.00021 57 4ZZ -0.00643 0.00021 -0.00316 0.00004 0.00024 58 4XY 0.00008 -0.00572 0.00010 -0.00012 -0.00002 59 4XZ 0.00040 -0.00080 0.00068 0.00014 0.00002 60 4YZ 0.00081 -0.00037 0.00011 -0.00529 -0.00044 61 5 H 1S 0.08306 0.10069 -0.04317 0.06296 0.00723 62 2S 0.00207 0.09228 -0.03416 0.05425 0.00746 63 6 H 1S 0.08677 0.00930 -0.04051 -0.11238 -0.00790 64 2S 0.00555 0.00879 -0.03160 -0.09963 -0.00754 65 7 H 1S -0.02442 -0.01582 -0.01536 -0.00520 -0.00009 66 2S -0.02556 -0.01670 -0.02009 -0.01327 0.00022 67 8 H 1S -0.03421 -0.00229 -0.01486 0.01276 0.00158 68 2S -0.03351 0.00228 -0.02068 0.01822 0.00322 69 9 C 1S 0.01221 -0.00581 -0.00145 0.00943 0.00046 70 2S -0.01749 0.01140 0.00752 -0.01450 -0.00165 71 2PX -0.06073 -0.00103 0.02443 0.00680 -0.00182 72 2PY 0.00487 0.00480 -0.00066 0.01147 -0.00037 73 2PZ 0.03194 -0.03093 -0.01337 0.01191 0.00196 74 3S 0.01160 -0.00736 0.00634 -0.01081 -0.00160 75 3PX -0.05246 0.00690 0.02005 -0.00079 -0.00104 76 3PY 0.01871 -0.01026 0.00228 0.01476 0.00151 77 3PZ 0.00523 -0.00327 -0.00038 0.00707 0.00132 78 4XX 0.00185 -0.00048 -0.00028 0.00139 0.00007 79 4YY -0.00248 0.00090 -0.00032 -0.00097 -0.00019 80 4ZZ 0.00049 -0.00158 -0.00002 -0.00002 0.00035 81 4XY -0.00398 0.00191 0.00169 -0.00107 -0.00008 82 4XZ -0.00346 0.00347 0.00058 -0.00220 -0.00002 83 4YZ -0.00184 0.00200 0.00139 -0.00032 -0.00015 84 10 H 1S 0.01268 -0.01753 -0.00750 -0.00194 0.00130 85 2S 0.01685 -0.02373 -0.01095 0.00608 0.00249 86 11 C 1S 0.00659 -0.00285 0.00240 -0.00044 0.00025 87 2S -0.01592 0.00401 -0.00767 -0.00143 -0.00036 88 2PX -0.08159 0.02512 0.02358 -0.01333 -0.00184 89 2PY 0.00659 -0.01147 -0.00399 -0.00023 0.00180 90 2PZ 0.02249 -0.00101 0.01888 0.00569 -0.00033 91 3S -0.04044 0.02682 -0.01504 -0.00671 -0.00120 92 3PX -0.05996 0.02138 0.01915 -0.01156 -0.00136 93 3PY 0.01230 -0.01115 0.00019 0.00650 0.00186 94 3PZ 0.00953 -0.00802 0.01001 0.00130 -0.00013 95 4XX 0.00129 -0.00043 0.00019 0.00023 0.00003 96 4YY 0.00190 0.00008 0.00156 -0.00013 -0.00004 97 4ZZ -0.00135 0.00006 -0.00140 -0.00005 0.00007 98 4XY 0.00240 0.00013 -0.00168 -0.00041 0.00009 99 4XZ -0.00041 0.00005 0.00050 -0.00021 0.00002 100 4YZ -0.00112 0.00112 0.00038 -0.00021 -0.00008 101 12 H 1S 0.00465 -0.00035 0.00304 0.00155 0.00014 102 2S -0.00052 0.00494 0.00302 -0.00192 -0.00041 103 13 H 1S 0.05156 -0.00379 0.03505 0.00064 -0.00036 104 2S 0.05182 -0.00926 0.04403 0.00213 -0.00044 105 14 H 1S -0.05351 0.01784 0.00591 -0.00943 -0.00216 106 2S -0.04274 0.02221 0.01394 -0.01137 -0.00400 107 15 C 1S 0.00648 -0.00082 0.00191 0.00174 0.00013 108 2S -0.01230 0.00202 -0.00175 -0.00080 -0.00038 109 2PX -0.04788 0.01478 -0.00896 -0.00303 0.00043 110 2PY -0.00216 -0.00402 0.00435 0.00748 0.00134 111 2PZ -0.02982 0.00599 -0.00092 -0.00208 -0.00065 112 3S -0.02115 0.00770 -0.01130 -0.01500 -0.00187 113 3PX -0.02083 0.00742 -0.00338 -0.00301 0.00005 114 3PY -0.00551 -0.00181 0.00606 0.00162 0.00092 115 3PZ -0.01318 0.00474 -0.00680 -0.00479 0.00001 116 4XX -0.00054 0.00002 -0.00047 0.00000 -0.00009 117 4YY 0.00030 0.00081 0.00127 -0.00021 0.00004 118 4ZZ 0.00184 -0.00094 -0.00055 0.00047 0.00007 119 4XY 0.00064 -0.00039 -0.00009 0.00047 -0.00019 120 4XZ -0.00285 0.00083 -0.00082 -0.00013 0.00001 121 4YZ 0.00050 -0.00062 0.00082 0.00025 -0.00020 122 16 H 1S 0.01187 -0.00350 -0.00165 0.00215 0.00108 123 2S 0.01496 -0.00300 -0.00667 0.00267 0.00181 124 17 C 1S 0.01873 -0.01461 -0.00441 -0.00386 -0.00194 125 2S -0.03694 0.02777 0.00813 0.00334 0.00391 126 2PX -0.03469 0.01943 0.01561 -0.00858 0.00840 127 2PY 0.02086 -0.01103 -0.00542 -0.01275 -0.00294 128 2PZ -0.01572 0.02688 -0.00109 -0.01869 0.00478 129 3S -0.03839 0.03700 0.01347 0.02039 0.00525 130 3PX -0.00064 -0.00194 0.00105 0.00272 0.00279 131 3PY 0.01354 -0.00958 0.00020 -0.00910 -0.00144 132 3PZ -0.00594 0.01389 -0.00535 -0.00230 0.00209 133 4XX 0.00198 -0.00381 -0.00123 -0.00057 0.00013 134 4YY -0.00066 0.00046 0.00014 -0.00039 -0.00024 135 4ZZ 0.00034 0.00092 0.00053 0.00131 -0.00011 136 4XY 0.00214 -0.00132 -0.00066 0.00053 -0.00025 137 4XZ -0.00453 0.00286 0.00145 -0.00153 0.00051 138 4YZ -0.00105 -0.00041 -0.00005 0.00071 -0.00002 139 18 H 1S -0.00817 -0.00073 0.00450 0.01675 -0.00075 140 2S 0.00611 -0.00740 -0.00223 0.01121 -0.00208 141 19 C 1S 0.00459 -0.00181 -0.00192 -0.00055 -0.00008 142 2S -0.01047 0.00315 0.00463 0.00159 0.00039 143 2PX -0.02314 0.00682 0.00853 -0.00152 0.00079 144 2PY 0.01995 -0.01105 -0.00174 -0.00121 -0.00062 145 2PZ -0.00561 0.00049 0.00035 -0.00512 -0.00083 146 3S -0.01899 0.00788 0.01009 -0.00050 0.00030 147 3PX 0.00246 -0.00140 0.00176 0.00278 0.00033 148 3PY 0.00143 -0.00245 -0.00187 -0.00271 -0.00021 149 3PZ 0.00376 -0.00526 -0.00069 0.00129 -0.00088 150 4XX 0.00450 -0.00192 -0.00121 0.00133 -0.00013 151 4YY 0.00021 -0.00010 0.00003 0.00029 0.00010 152 4ZZ -0.00439 0.00212 0.00083 -0.00169 0.00002 153 4XY -0.00015 0.00051 0.00063 -0.00101 0.00006 154 4XZ 0.00099 -0.00025 -0.00044 0.00014 0.00002 155 4YZ -0.00358 0.00218 0.00030 -0.00153 0.00009 156 20 H 1S -0.01692 0.00701 0.00360 -0.00653 -0.00002 157 2S -0.01651 0.01025 0.00105 -0.00969 0.00061 158 21 H 1S 0.02149 -0.00841 -0.00583 0.00565 -0.00052 159 2S 0.03711 -0.01594 -0.00988 0.00944 -0.00080 160 22 O 1S -0.00638 0.00424 0.00386 -0.00052 0.00040 161 2S 0.00802 -0.00593 -0.00851 0.00259 -0.00069 162 2PX 0.06238 -0.03810 -0.02070 0.03026 -0.00356 163 2PY -0.05493 0.02519 0.00398 -0.00855 0.00035 164 2PZ 0.07314 -0.04261 -0.00798 0.04264 -0.00039 165 3S 0.03419 -0.02993 -0.01436 -0.00424 -0.00154 166 3PX 0.04951 -0.03361 -0.01398 0.02074 -0.00260 167 3PY -0.03736 0.01540 0.00147 -0.00636 0.00018 168 3PZ 0.05647 -0.03210 -0.00725 0.03283 -0.00086 169 4XX -0.00030 0.00120 -0.00016 0.00087 0.00012 170 4YY -0.00411 0.00181 0.00062 -0.00027 0.00005 171 4ZZ -0.00062 0.00020 0.00015 0.00069 0.00001 172 4XY 0.00185 -0.00112 -0.00083 0.00070 -0.00016 173 4XZ 0.00134 -0.00028 -0.00008 0.00015 0.00005 174 4YZ 0.00191 -0.00128 -0.00024 0.00157 0.00004 175 23 O 1S -0.00076 0.00021 -0.00029 0.00081 -0.00007 176 2S 0.00224 -0.00040 0.00110 -0.00253 0.00026 177 2PX 0.01743 -0.00478 0.00428 -0.00055 -0.00011 178 2PY -0.02332 0.01473 -0.00939 -0.00933 -0.00008 179 2PZ 0.00696 -0.00035 -0.00210 -0.00527 0.00011 180 3S -0.00140 -0.00013 -0.00087 0.00042 0.00009 181 3PX 0.01026 -0.00244 0.00356 -0.00002 0.00006 182 3PY -0.01711 0.01219 -0.00630 -0.00759 0.00002 183 3PZ 0.01007 -0.00154 -0.00130 -0.00327 0.00004 184 4XX 0.00047 -0.00021 -0.00004 0.00019 0.00001 185 4YY 0.00041 -0.00021 0.00067 0.00019 0.00000 186 4ZZ -0.00027 0.00058 -0.00024 -0.00048 0.00007 187 4XY -0.00090 0.00037 -0.00011 0.00007 0.00006 188 4XZ -0.00019 0.00011 -0.00005 -0.00003 0.00000 189 4YZ 0.00000 0.00003 0.00003 0.00005 -0.00004 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00041 0.00142 13 4XY 0.00021 -0.00013 0.00084 14 4XZ -0.00002 -0.00026 -0.00053 0.00095 15 4YZ -0.00012 0.00060 0.00002 -0.00024 0.00088 16 2 C 1S 0.00089 0.00071 -0.00316 0.00317 0.00146 17 2S -0.00250 -0.00193 0.00585 -0.00645 -0.00266 18 2PX -0.00351 -0.00187 0.00675 -0.00812 -0.00413 19 2PY -0.00943 0.00029 -0.00430 -0.00373 0.00225 20 2PZ 0.00172 0.00933 -0.00407 -0.00423 0.00044 21 3S -0.00147 -0.00319 0.00439 -0.00522 -0.00204 22 3PX -0.00150 -0.00079 0.00334 -0.00339 -0.00253 23 3PY -0.00379 -0.00021 -0.00308 -0.00068 0.00142 24 3PZ 0.00075 0.00354 -0.00217 -0.00168 -0.00056 25 4XX -0.00041 -0.00024 -0.00029 0.00049 -0.00014 26 4YY 0.00080 -0.00024 0.00033 0.00004 -0.00018 27 4ZZ -0.00026 0.00067 -0.00021 -0.00019 0.00038 28 4XY 0.00013 -0.00026 0.00018 -0.00027 -0.00013 29 4XZ 0.00009 -0.00020 -0.00015 0.00039 -0.00018 30 4YZ -0.00011 0.00043 -0.00016 -0.00012 0.00003 31 3 C 1S -0.00049 -0.00022 0.00118 -0.00027 -0.00058 32 2S 0.00063 0.00075 -0.00266 0.00095 0.00129 33 2PX 0.00143 0.00003 -0.00704 0.00111 0.00313 34 2PY -0.00138 -0.00035 0.00367 -0.00069 -0.00185 35 2PZ -0.00070 -0.00072 0.00346 -0.00008 -0.00175 36 3S 0.00024 -0.00054 -0.00132 0.00051 0.00105 37 3PX -0.00044 0.00107 -0.00331 0.00082 0.00214 38 3PY -0.00031 0.00112 0.00053 0.00048 -0.00053 39 3PZ 0.00039 -0.00050 0.00184 -0.00048 -0.00027 40 4XX 0.00018 0.00006 0.00002 0.00001 0.00025 41 4YY 0.00003 -0.00016 0.00013 -0.00005 -0.00009 42 4ZZ -0.00010 0.00013 -0.00001 0.00006 -0.00022 43 4XY -0.00030 0.00020 0.00017 0.00004 -0.00011 44 4XZ -0.00023 0.00025 0.00021 -0.00006 0.00021 45 4YZ 0.00015 -0.00012 -0.00013 -0.00001 0.00000 46 4 C 1S -0.00706 0.00240 -0.00023 -0.00001 0.00022 47 2S 0.01216 -0.00561 0.00023 -0.00005 -0.00032 48 2PX 0.00021 0.00119 0.01084 -0.00080 0.00078 49 2PY -0.00858 0.00771 0.00045 -0.00053 0.00017 50 2PZ 0.00018 -0.00051 0.00055 0.00003 0.01132 51 3S 0.01377 -0.00643 -0.00008 0.00040 -0.00083 52 3PX 0.00012 0.00021 0.00572 -0.00081 0.00037 53 3PY -0.00466 0.00316 0.00011 -0.00068 0.00012 54 3PZ -0.00013 0.00003 0.00012 0.00014 0.00529 55 4XX -0.00021 0.00024 0.00002 0.00002 0.00044 56 4YY -0.00005 -0.00017 -0.00010 0.00009 0.00002 57 4ZZ -0.00017 0.00028 0.00012 -0.00003 -0.00046 58 4XY 0.00010 -0.00012 0.00062 -0.00046 0.00011 59 4XZ 0.00009 -0.00003 0.00046 -0.00005 0.00020 60 4YZ -0.00002 0.00046 0.00011 -0.00020 0.00079 61 5 H 1S -0.00538 -0.00148 -0.00843 0.01165 -0.00524 62 2S -0.00394 -0.00194 -0.00728 0.01036 -0.00528 63 6 H 1S -0.00566 0.01377 -0.00122 -0.00283 0.01007 64 2S -0.00419 0.01331 -0.00041 -0.00391 0.00943 65 7 H 1S 0.00236 0.00066 0.00646 -0.00148 0.00486 66 2S -0.00082 0.00260 0.00598 -0.00213 0.00514 67 8 H 1S 0.00196 -0.00056 0.00040 0.00016 -0.00779 68 2S -0.00138 0.00024 0.00002 0.00067 -0.00754 69 9 C 1S 0.00026 -0.00197 0.00018 0.00096 -0.00030 70 2S -0.00107 0.00382 -0.00066 -0.00239 0.00093 71 2PX -0.00301 0.00449 0.00169 -0.00349 -0.00050 72 2PY 0.00133 -0.00295 0.00136 0.00248 -0.00017 73 2PZ 0.00270 -0.00694 0.00225 0.00664 -0.00103 74 3S -0.00239 0.00446 0.00049 -0.00254 0.00131 75 3PX -0.00192 0.00303 0.00108 -0.00168 -0.00021 76 3PY -0.00002 -0.00276 0.00126 0.00092 -0.00120 77 3PZ 0.00111 -0.00326 0.00024 0.00261 -0.00093 78 4XX 0.00006 -0.00021 -0.00001 0.00013 -0.00008 79 4YY 0.00028 -0.00004 0.00013 0.00015 -0.00001 80 4ZZ -0.00024 -0.00003 0.00003 -0.00024 -0.00001 81 4XY -0.00005 0.00018 -0.00009 0.00005 0.00011 82 4XZ 0.00006 0.00013 -0.00016 0.00024 0.00014 83 4YZ 0.00005 0.00025 0.00003 -0.00027 0.00000 84 10 H 1S 0.00012 -0.00163 0.00040 0.00172 -0.00018 85 2S -0.00013 -0.00299 0.00086 0.00199 -0.00080 86 11 C 1S -0.00018 -0.00020 -0.00018 -0.00029 0.00004 87 2S 0.00031 0.00018 0.00071 0.00062 -0.00047 88 2PX -0.00229 0.00488 -0.00088 -0.00108 0.00168 89 2PY -0.00130 0.00059 -0.00062 -0.00102 -0.00089 90 2PZ 0.00030 -0.00045 -0.00055 -0.00008 0.00080 91 3S 0.00099 0.00180 -0.00044 0.00162 -0.00085 92 3PX -0.00164 0.00368 -0.00047 -0.00058 0.00120 93 3PY -0.00130 -0.00059 0.00035 -0.00040 -0.00119 94 3PZ 0.00038 -0.00087 0.00056 -0.00032 0.00080 95 4XX 0.00003 -0.00009 0.00000 0.00002 0.00004 96 4YY -0.00007 0.00007 0.00005 -0.00008 -0.00003 97 4ZZ -0.00003 0.00002 -0.00016 0.00002 0.00004 98 4XY 0.00010 -0.00016 -0.00012 0.00015 0.00004 99 4XZ -0.00005 0.00005 0.00018 -0.00001 -0.00009 100 4YZ -0.00010 0.00025 -0.00019 -0.00024 0.00010 101 12 H 1S -0.00036 0.00062 -0.00084 -0.00067 0.00022 102 2S -0.00064 0.00165 -0.00172 -0.00124 0.00098 103 13 H 1S -0.00010 -0.00069 0.00157 -0.00021 -0.00089 104 2S 0.00045 -0.00184 0.00214 -0.00074 -0.00123 105 14 H 1S 0.00626 -0.00138 0.00476 -0.00005 -0.00239 106 2S 0.00673 -0.00150 0.00264 0.00126 -0.00149 107 15 C 1S 0.00000 -0.00039 -0.00019 -0.00015 -0.00001 108 2S 0.00005 0.00092 0.00068 0.00006 -0.00003 109 2PX -0.00080 0.00087 0.00041 0.00069 0.00051 110 2PY -0.00131 0.00043 0.00074 -0.00082 0.00145 111 2PZ 0.00006 0.00093 0.00051 -0.00039 0.00031 112 3S 0.00030 0.00240 0.00163 0.00058 0.00179 113 3PX -0.00037 0.00088 -0.00034 0.00028 0.00023 114 3PY -0.00113 0.00050 0.00061 -0.00086 0.00116 115 3PZ -0.00042 0.00090 0.00036 0.00021 0.00068 116 4XX 0.00005 0.00003 -0.00031 -0.00004 0.00013 117 4YY -0.00002 -0.00003 0.00006 0.00006 -0.00007 118 4ZZ -0.00005 -0.00002 0.00013 -0.00001 -0.00005 119 4XY 0.00005 0.00012 0.00011 -0.00008 -0.00003 120 4XZ -0.00002 0.00002 0.00006 0.00003 0.00003 121 4YZ 0.00007 0.00008 0.00009 -0.00008 -0.00006 122 16 H 1S -0.00051 -0.00031 0.00024 0.00026 0.00012 123 2S -0.00065 -0.00076 -0.00011 0.00066 -0.00032 124 17 C 1S 0.00021 0.00025 0.00045 -0.00119 0.00006 125 2S -0.00073 -0.00096 -0.00110 0.00299 -0.00018 126 2PX -0.00302 -0.00379 -0.00079 0.00372 0.00053 127 2PY 0.00072 0.00076 0.00048 -0.00134 -0.00099 128 2PZ -0.00124 -0.00204 -0.00093 0.00150 0.00103 129 3S -0.00160 -0.00135 -0.00172 0.00418 -0.00227 130 3PX -0.00150 -0.00093 0.00001 0.00143 0.00019 131 3PY 0.00010 0.00082 0.00075 -0.00157 0.00000 132 3PZ -0.00084 -0.00024 -0.00069 0.00093 -0.00002 133 4XX -0.00014 -0.00019 0.00031 -0.00039 0.00002 134 4YY 0.00023 -0.00001 0.00007 0.00009 -0.00010 135 4ZZ 0.00000 0.00027 -0.00017 -0.00002 0.00003 136 4XY -0.00006 0.00013 -0.00007 -0.00015 0.00004 137 4XZ -0.00018 -0.00020 -0.00008 0.00014 0.00001 138 4YZ -0.00010 0.00008 -0.00006 -0.00001 0.00003 139 18 H 1S 0.00007 0.00132 -0.00043 0.00036 -0.00023 140 2S -0.00007 0.00264 -0.00040 -0.00100 0.00041 141 19 C 1S 0.00001 -0.00011 -0.00004 -0.00008 -0.00006 142 2S -0.00019 0.00026 0.00004 0.00008 0.00023 143 2PX -0.00028 -0.00003 0.00001 0.00044 0.00021 144 2PY -0.00038 -0.00011 0.00051 -0.00071 0.00004 145 2PZ -0.00024 0.00033 0.00003 -0.00050 -0.00003 146 3S -0.00029 0.00050 0.00006 0.00018 0.00036 147 3PX 0.00019 -0.00043 -0.00001 0.00026 0.00002 148 3PY -0.00007 -0.00004 0.00050 -0.00041 -0.00001 149 3PZ -0.00017 0.00080 0.00006 -0.00072 -0.00009 150 4XX 0.00009 0.00006 -0.00001 -0.00012 -0.00002 151 4YY -0.00005 -0.00004 0.00000 0.00010 -0.00004 152 4ZZ -0.00003 -0.00003 -0.00001 0.00003 0.00005 153 4XY -0.00004 -0.00006 -0.00008 0.00006 0.00002 154 4XZ -0.00002 -0.00003 0.00000 0.00002 -0.00001 155 4YZ 0.00000 -0.00002 -0.00006 0.00009 0.00004 156 20 H 1S -0.00019 -0.00006 0.00000 0.00001 0.00018 157 2S 0.00006 -0.00116 -0.00008 0.00060 0.00013 158 21 H 1S 0.00033 0.00017 -0.00001 -0.00046 -0.00009 159 2S 0.00062 -0.00003 -0.00003 -0.00067 -0.00026 160 22 O 1S 0.00020 0.00008 -0.00025 0.00028 0.00006 161 2S -0.00020 0.00005 0.00051 -0.00055 -0.00023 162 2PX 0.00113 0.00198 0.00132 -0.00322 -0.00030 163 2PY 0.00090 0.00091 -0.00003 0.00016 0.00060 164 2PZ 0.00026 0.00069 0.00069 -0.00072 -0.00099 165 3S -0.00093 -0.00002 0.00152 -0.00177 0.00031 166 3PX 0.00067 0.00134 0.00117 -0.00247 0.00006 167 3PY 0.00050 0.00068 0.00005 -0.00005 0.00049 168 3PZ 0.00046 0.00065 0.00055 -0.00071 -0.00091 169 4XX 0.00001 -0.00001 -0.00007 0.00011 -0.00001 170 4YY 0.00007 0.00003 0.00001 0.00002 -0.00002 171 4ZZ 0.00000 0.00002 -0.00001 0.00000 -0.00005 172 4XY 0.00006 0.00009 0.00005 -0.00013 -0.00002 173 4XZ 0.00001 -0.00004 -0.00001 0.00002 0.00001 174 4YZ -0.00002 0.00002 0.00001 -0.00001 -0.00002 175 23 O 1S 0.00000 0.00001 0.00027 -0.00003 0.00002 176 2S -0.00004 0.00002 -0.00067 0.00011 0.00011 177 2PX 0.00042 0.00028 -0.00148 -0.00044 0.00049 178 2PY 0.00026 0.00036 0.00004 0.00043 -0.00024 179 2PZ -0.00019 0.00034 -0.00033 0.00033 -0.00014 180 3S 0.00011 -0.00003 -0.00176 0.00011 -0.00078 181 3PX 0.00032 -0.00006 -0.00133 -0.00024 0.00007 182 3PY 0.00033 0.00009 0.00007 0.00053 -0.00018 183 3PZ -0.00005 0.00020 -0.00023 0.00021 -0.00008 184 4XX -0.00002 0.00005 0.00006 -0.00002 0.00004 185 4YY -0.00002 0.00002 0.00001 -0.00001 0.00007 186 4ZZ -0.00005 -0.00002 0.00000 0.00006 0.00006 187 4XY -0.00005 -0.00001 0.00006 0.00002 0.00001 188 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00001 189 4YZ 0.00004 -0.00002 0.00002 -0.00001 -0.00002 16 17 18 19 20 16 2 C 1S 2.05287 17 2S -0.05127 0.30940 18 2PX 0.00236 0.00062 0.38703 19 2PY 0.00449 -0.00128 0.00048 0.40666 20 2PZ -0.00005 0.00055 -0.00034 0.00104 0.38860 21 3S -0.21888 0.29918 -0.05761 0.00228 -0.00543 22 3PX -0.00110 0.00721 0.16109 -0.00393 0.00072 23 3PY -0.01830 0.00231 -0.02520 0.16213 0.00008 24 3PZ 0.00427 -0.00732 0.01660 0.00046 0.16704 25 4XX -0.01354 -0.00754 0.00295 0.00803 -0.01099 26 4YY -0.01745 0.00096 0.00006 -0.02250 0.00137 27 4ZZ -0.01390 -0.00638 -0.00275 0.01039 0.00979 28 4XY 0.00006 0.00023 0.01091 -0.00071 0.00014 29 4XZ -0.00012 0.00019 -0.01209 0.00014 -0.00401 30 4YZ 0.00015 -0.00042 -0.00019 0.00201 0.01278 31 3 C 1S -0.00516 0.00612 0.00090 0.00888 0.00129 32 2S 0.00612 -0.02332 -0.00473 -0.02868 0.00005 33 2PX 0.00090 -0.00472 -0.04541 -0.00144 0.00354 34 2PY -0.00888 0.02868 0.00145 0.02686 0.00215 35 2PZ 0.00129 0.00005 0.00355 -0.00216 -0.05100 36 3S 0.02910 -0.01940 0.01197 -0.01573 -0.02166 37 3PX -0.00004 -0.00228 -0.03701 0.00213 -0.00240 38 3PY -0.01129 0.00226 -0.01021 -0.01974 0.01903 39 3PZ 0.00195 -0.00269 0.00736 -0.00662 -0.02552 40 4XX -0.00032 -0.00054 0.00054 -0.00150 0.00142 41 4YY -0.00111 0.00087 -0.00014 0.00169 0.00011 42 4ZZ -0.00041 -0.00057 -0.00043 -0.00160 -0.00090 43 4XY 0.00005 0.00004 0.00167 0.00007 0.00010 44 4XZ -0.00002 0.00011 -0.00083 -0.00001 0.00026 45 4YZ -0.00021 0.00029 -0.00007 0.00014 0.00233 46 4 C 1S -0.00206 0.00509 0.00403 0.00977 -0.00337 47 2S 0.00472 -0.00992 -0.01307 -0.01816 0.00944 48 2PX -0.00403 0.01724 0.01371 0.00979 -0.01178 49 2PY -0.00831 0.02515 0.03334 0.03519 -0.01338 50 2PZ 0.00148 -0.00746 -0.00588 -0.00380 0.00396 51 3S -0.00171 -0.01941 -0.00500 -0.08035 0.01898 52 3PX -0.00029 0.01112 0.01171 0.00963 -0.01426 53 3PY -0.00432 0.01767 0.03121 0.04834 -0.00871 54 3PZ 0.00018 -0.00437 -0.00680 -0.00322 -0.00432 55 4XX -0.00002 -0.00044 -0.00031 -0.00039 0.00092 56 4YY -0.00049 0.00063 0.00143 0.00138 -0.00070 57 4ZZ -0.00022 0.00075 0.00003 0.00035 -0.00072 58 4XY -0.00118 0.00266 0.00704 0.00367 -0.00346 59 4XZ -0.00027 0.00095 0.00111 0.00069 -0.00008 60 4YZ 0.00058 -0.00128 -0.00313 -0.00185 0.00175 61 5 H 1S 0.00732 -0.01996 -0.03461 -0.00027 -0.00298 62 2S 0.00922 -0.02133 -0.07112 -0.00030 -0.01338 63 6 H 1S 0.00730 -0.01899 -0.02089 -0.00087 0.02954 64 2S 0.01042 -0.02217 -0.03508 -0.00215 0.06833 65 7 H 1S -0.00293 0.01047 0.01782 0.00840 -0.00529 66 2S -0.00463 0.01260 0.02227 0.01771 -0.00383 67 8 H 1S -0.00237 0.00987 0.01358 0.00794 -0.01067 68 2S -0.00332 0.01116 0.01476 0.01720 -0.02347 69 9 C 1S 0.01207 -0.01992 0.00581 -0.02852 -0.06254 70 2S -0.02370 0.03814 -0.01467 0.05677 0.13188 71 2PX -0.00455 0.01181 0.04906 0.00992 0.02683 72 2PY 0.02675 -0.05819 0.01405 -0.05449 -0.13569 73 2PZ 0.05770 -0.11693 0.02941 -0.11538 -0.25896 74 3S 0.01932 0.00143 0.00557 0.08929 0.09905 75 3PX -0.00073 0.00454 0.01012 0.00491 0.00590 76 3PY 0.00686 -0.01157 0.01407 0.00186 -0.08193 77 3PZ -0.00048 -0.02394 0.00065 -0.04068 -0.08946 78 4XX 0.00128 -0.00267 0.00208 -0.00210 -0.00496 79 4YY 0.00111 -0.00273 0.00008 -0.01097 -0.00394 80 4ZZ -0.00452 0.00878 -0.00182 0.00900 0.00162 81 4XY 0.00045 -0.00079 -0.00479 0.00008 -0.00119 82 4XZ 0.00057 -0.00125 -0.00974 -0.00129 -0.00137 83 4YZ -0.00440 0.00817 -0.00139 -0.00327 0.01054 84 10 H 1S 0.01131 -0.02504 0.00382 -0.00026 -0.05142 85 2S 0.01514 -0.02639 0.01036 0.00263 -0.09650 86 11 C 1S -0.00338 0.00814 -0.00096 0.01194 0.01092 87 2S 0.00733 -0.01887 0.00355 -0.02723 -0.03216 88 2PX 0.00101 -0.00183 -0.03762 -0.00209 -0.00209 89 2PY -0.01070 0.03047 -0.00401 0.03501 0.03562 90 2PZ -0.00463 0.01427 -0.00394 0.00669 0.01972 91 3S -0.00438 -0.01618 -0.01645 -0.08315 0.00480 92 3PX 0.00021 -0.00152 -0.03619 -0.00208 0.00151 93 3PY -0.00242 0.01364 0.00299 0.04390 -0.01166 94 3PZ 0.00488 0.00473 0.00484 0.00288 -0.01655 95 4XX -0.00011 0.00018 0.00018 -0.00012 -0.00085 96 4YY -0.00073 0.00140 -0.00026 0.00300 0.00320 97 4ZZ -0.00012 -0.00003 -0.00037 0.00021 0.00058 98 4XY 0.00014 -0.00043 -0.00203 -0.00048 -0.00109 99 4XZ 0.00000 0.00019 0.00028 0.00006 -0.00014 100 4YZ -0.00192 0.00412 -0.00124 0.00582 0.01080 101 12 H 1S -0.00730 0.01750 -0.00355 0.01893 0.03768 102 2S -0.01092 0.02189 -0.00873 0.03350 0.07411 103 13 H 1S -0.00257 0.00865 0.00028 0.00774 -0.00082 104 2S -0.00316 0.01437 0.00450 0.02097 -0.00479 105 14 H 1S -0.05568 0.10500 -0.00405 -0.26762 0.00967 106 2S -0.01407 0.02592 -0.00384 -0.23745 0.01211 107 15 C 1S -0.00257 0.00655 -0.00630 0.01007 -0.00531 108 2S 0.00651 -0.01233 0.02008 -0.02028 0.01767 109 2PX 0.00195 -0.00968 0.00147 -0.00681 0.00974 110 2PY -0.01071 0.02881 -0.03242 0.03760 -0.02386 111 2PZ 0.00325 -0.00852 0.01321 -0.00555 0.01015 112 3S -0.00125 -0.02749 0.00893 -0.07566 0.01166 113 3PX -0.00071 -0.00362 -0.00672 -0.00370 0.01480 114 3PY -0.00497 0.01938 -0.01840 0.04425 -0.01094 115 3PZ -0.00146 -0.00675 -0.00631 -0.00136 -0.00975 116 4XX -0.00035 0.00011 -0.00128 0.00027 0.00022 117 4YY -0.00039 0.00043 -0.00090 0.00093 -0.00087 118 4ZZ -0.00009 0.00044 0.00064 0.00008 -0.00045 119 4XY 0.00084 -0.00169 0.00445 -0.00335 0.00394 120 4XZ 0.00019 -0.00095 0.00070 -0.00077 0.00057 121 4YZ 0.00102 -0.00187 0.00491 -0.00274 0.00361 122 16 H 1S -0.00381 0.01036 -0.01631 0.00966 -0.01598 123 2S -0.00531 0.01208 -0.02625 0.01971 -0.03161 124 17 C 1S 0.01029 -0.02049 0.05010 -0.02212 0.03530 125 2S -0.02093 0.03191 -0.10699 0.04299 -0.07896 126 2PX -0.04312 0.08540 -0.15893 0.08362 -0.14387 127 2PY 0.02039 -0.04398 0.09610 -0.02695 0.06842 128 2PZ -0.03921 0.07711 -0.15685 0.06170 -0.10576 129 3S 0.01708 0.01501 -0.09748 0.06583 -0.06293 130 3PX 0.00077 0.00924 -0.04108 0.03294 -0.06567 131 3PY 0.00518 -0.00701 0.04369 0.00615 0.03825 132 3PZ -0.00272 0.02343 -0.05738 0.02476 -0.02992 133 4XX -0.00296 0.00542 0.00579 0.00422 -0.00843 134 4YY 0.00115 -0.00334 0.00376 -0.01004 0.00303 135 4ZZ -0.00016 -0.00031 -0.00136 0.00154 0.01026 136 4XY 0.00289 -0.00526 0.00528 0.00421 0.00531 137 4XZ -0.00496 0.00909 -0.01053 0.00574 -0.00347 138 4YZ 0.00204 -0.00354 0.00388 0.00387 0.00189 139 18 H 1S 0.01123 -0.02260 0.02459 -0.00196 0.03821 140 2S 0.01506 -0.02570 0.04616 -0.00044 0.07930 141 19 C 1S 0.00075 -0.00184 0.00365 -0.00038 0.00247 142 2S -0.00157 0.00610 -0.00960 0.00228 -0.00642 143 2PX -0.00231 0.00703 -0.00936 0.00150 -0.00815 144 2PY 0.00061 -0.00321 0.00942 0.00503 0.00068 145 2PZ 0.00199 -0.00566 0.01052 -0.00246 0.00452 146 3S -0.00409 0.00732 -0.02307 0.00522 -0.00672 147 3PX -0.00058 0.00008 0.00042 -0.00042 -0.00292 148 3PY -0.00052 0.00105 0.00713 0.00098 -0.00255 149 3PZ 0.00373 -0.00725 0.01704 -0.00445 0.00989 150 4XX 0.00075 -0.00107 0.00266 -0.00039 0.00142 151 4YY 0.00031 -0.00038 0.00002 -0.00022 0.00052 152 4ZZ -0.00083 0.00125 -0.00252 0.00082 -0.00136 153 4XY -0.00056 0.00096 -0.00273 0.00082 -0.00093 154 4XZ 0.00003 -0.00006 -0.00028 0.00039 0.00026 155 4YZ -0.00070 0.00125 -0.00252 0.00028 -0.00137 156 20 H 1S -0.00230 0.00336 -0.00616 0.00199 -0.00544 157 2S -0.00520 0.00679 -0.01224 0.00421 -0.01385 158 21 H 1S 0.00267 -0.00435 0.00950 -0.00149 0.00537 159 2S 0.00553 -0.01013 0.02480 -0.00500 0.01050 160 22 O 1S -0.00205 0.00609 -0.01172 -0.00113 0.00027 161 2S 0.00418 -0.01153 0.02544 0.00279 0.00093 162 2PX 0.01854 -0.03230 0.07332 -0.01228 0.02178 163 2PY -0.00529 0.01381 -0.01376 -0.00551 -0.01182 164 2PZ 0.01849 -0.02488 0.05037 -0.01835 0.02683 165 3S 0.00726 -0.02417 0.06508 0.00590 -0.01248 166 3PX 0.01388 -0.02674 0.06284 -0.00830 0.01242 167 3PY -0.00439 0.01006 -0.00866 -0.00407 -0.01403 168 3PZ 0.01660 -0.02438 0.04822 -0.01982 0.03017 169 4XX -0.00084 0.00128 -0.00580 0.00153 -0.00224 170 4YY -0.00073 0.00153 -0.00064 -0.00136 -0.00006 171 4ZZ 0.00015 0.00004 0.00115 -0.00033 0.00300 172 4XY 0.00071 -0.00164 0.00371 -0.00065 0.00109 173 4XZ -0.00009 0.00070 -0.00167 0.00016 -0.00034 174 4YZ 0.00043 -0.00048 0.00079 0.00042 -0.00003 175 23 O 1S -0.00019 -0.00063 0.00087 -0.00069 -0.00075 176 2S -0.00041 0.00210 -0.00662 0.00326 -0.00177 177 2PX -0.00174 0.00991 -0.01397 0.00869 -0.00728 178 2PY 0.00136 -0.00521 0.00596 -0.00924 0.00687 179 2PZ 0.00274 -0.00226 0.00298 -0.00721 0.00734 180 3S 0.00410 -0.00196 0.00599 0.00194 0.01876 181 3PX -0.00128 0.00886 -0.01081 0.00873 -0.00242 182 3PY 0.00040 -0.00395 0.00078 -0.00945 0.00320 183 3PZ 0.00223 -0.00093 0.00306 -0.00618 0.00558 184 4XX 0.00008 0.00005 -0.00032 0.00053 -0.00023 185 4YY -0.00025 0.00030 -0.00125 0.00037 -0.00117 186 4ZZ -0.00046 0.00048 -0.00230 0.00092 -0.00165 187 4XY -0.00032 0.00033 -0.00086 0.00077 -0.00070 188 4XZ 0.00008 -0.00011 0.00043 -0.00030 0.00034 189 4YZ 0.00006 -0.00035 0.00075 -0.00052 0.00039 21 22 23 24 25 21 3S 0.38370 22 3PX -0.01853 0.07434 23 3PY 0.03818 -0.01389 0.08481 24 3PZ -0.02484 0.00565 -0.00546 0.08207 25 4XX -0.00823 0.00106 0.00222 -0.00372 0.00138 26 4YY 0.00386 0.00029 -0.00797 0.00044 -0.00062 27 4ZZ -0.00633 -0.00129 0.00352 0.00367 -0.00001 28 4XY -0.00151 0.00384 -0.00122 0.00044 0.00003 29 4XZ 0.00126 -0.00440 0.00037 -0.00214 0.00001 30 4YZ -0.00067 0.00004 0.00079 0.00449 -0.00029 31 3 C 1S 0.02910 -0.00004 0.01129 0.00195 -0.00032 32 2S -0.01940 -0.00228 -0.00226 -0.00270 -0.00054 33 2PX 0.01195 -0.03702 0.01020 0.00733 0.00054 34 2PY 0.01572 -0.00212 -0.01975 0.00663 0.00150 35 2PZ -0.02169 -0.00241 -0.01903 -0.02552 0.00142 36 3S -0.01566 0.00770 0.00879 -0.01778 -0.00102 37 3PX 0.00768 -0.02378 0.00767 0.00000 0.00049 38 3PY -0.00880 -0.00768 -0.02432 0.01309 0.00062 39 3PZ -0.01779 0.00001 -0.01309 -0.00766 0.00033 40 4XX -0.00101 0.00049 -0.00062 0.00033 0.00004 41 4YY 0.00013 -0.00034 -0.00030 0.00039 -0.00004 42 4ZZ -0.00079 -0.00013 -0.00119 -0.00027 0.00008 43 4XY -0.00067 0.00182 0.00002 0.00008 0.00001 44 4XZ 0.00013 -0.00021 -0.00013 -0.00052 -0.00013 45 4YZ 0.00105 -0.00003 0.00056 0.00218 -0.00008 46 4 C 1S 0.00172 0.00369 0.00440 -0.00236 0.00029 47 2S -0.00413 -0.00921 -0.00843 0.00523 -0.00083 48 2PX -0.00595 0.01807 -0.02320 -0.01880 0.00051 49 2PY 0.01512 0.03092 0.00975 -0.01365 0.00279 50 2PZ 0.00285 -0.01770 0.01178 -0.00826 -0.00038 51 3S -0.01420 -0.00459 -0.03339 0.01376 -0.00167 52 3PX -0.00016 0.01124 -0.00734 -0.01473 0.00000 53 3PY 0.00930 0.01957 0.01554 -0.00518 0.00230 54 3PZ 0.00046 -0.01049 0.00313 -0.00711 0.00004 55 4XX 0.00010 0.00016 0.00079 -0.00021 -0.00005 56 4YY 0.00024 -0.00044 0.00031 0.00039 0.00018 57 4ZZ -0.00055 0.00107 -0.00112 -0.00049 0.00006 58 4XY 0.00132 0.00331 0.00053 -0.00184 -0.00002 59 4XZ 0.00051 0.00082 -0.00048 -0.00048 0.00001 60 4YZ -0.00104 -0.00213 -0.00053 0.00027 -0.00025 61 5 H 1S -0.01857 -0.01455 0.00887 0.00357 0.00802 62 2S -0.00836 -0.02617 0.01132 -0.00460 0.00562 63 6 H 1S -0.02925 -0.01788 0.00088 0.00916 -0.00096 64 2S -0.03360 -0.01939 -0.00261 0.02355 -0.00339 65 7 H 1S 0.00147 0.01132 -0.00675 -0.01395 0.00007 66 2S 0.00515 0.01369 -0.00002 -0.01217 -0.00028 67 8 H 1S 0.00038 0.01840 -0.00868 -0.00071 0.00117 68 2S -0.00027 0.01731 -0.00509 -0.00776 0.00196 69 9 C 1S -0.00770 0.00094 -0.01239 -0.01427 0.00257 70 2S 0.02281 -0.00368 0.02632 0.03621 -0.00583 71 2PX -0.00455 0.02218 -0.00596 0.01064 -0.00280 72 2PY -0.04250 0.00701 -0.01443 -0.06972 0.00253 73 2PZ -0.13377 0.01061 -0.05340 -0.10627 0.00801 74 3S -0.04951 0.00437 0.01569 0.02874 -0.00210 75 3PX 0.00073 0.00664 -0.00230 -0.00045 -0.00189 76 3PY -0.01172 0.00654 -0.00291 -0.03610 0.00287 77 3PZ -0.01207 -0.00053 -0.00907 -0.03819 0.00210 78 4XX -0.00199 0.00075 -0.00104 -0.00102 0.00033 79 4YY -0.00205 0.00017 -0.00402 -0.00214 -0.00016 80 4ZZ 0.00896 -0.00063 0.00367 0.00075 -0.00003 81 4XY -0.00057 -0.00224 0.00006 -0.00082 -0.00008 82 4XZ -0.00003 -0.00394 -0.00003 -0.00086 0.00000 83 4YZ 0.00980 -0.00042 -0.00114 0.00515 -0.00048 84 10 H 1S -0.04545 0.00114 -0.00451 -0.02477 0.00184 85 2S -0.04327 0.00391 -0.00475 -0.04081 0.00378 86 11 C 1S 0.00760 -0.00141 0.00461 0.00865 0.00021 87 2S -0.01501 0.00200 -0.01015 -0.01970 -0.00032 88 2PX -0.00436 -0.01964 -0.00317 -0.00570 -0.00249 89 2PY 0.03112 -0.00447 0.00330 0.03749 0.00156 90 2PZ 0.03065 -0.00242 0.00006 0.02567 0.00048 91 3S -0.00191 -0.00668 -0.02959 -0.00294 -0.00161 92 3PX -0.00311 -0.01674 -0.00243 -0.00276 -0.00182 93 3PY 0.00900 0.00081 0.00925 0.00100 0.00192 94 3PZ 0.00834 0.00235 0.00118 -0.00156 0.00012 95 4XX 0.00006 -0.00003 -0.00010 -0.00007 0.00009 96 4YY 0.00085 -0.00013 0.00076 0.00092 -0.00010 97 4ZZ 0.00061 -0.00013 0.00063 0.00099 0.00006 98 4XY 0.00039 -0.00102 0.00035 -0.00049 0.00012 99 4XZ -0.00044 0.00079 -0.00033 -0.00021 -0.00002 100 4YZ 0.00603 -0.00047 0.00300 0.00530 -0.00026 101 12 H 1S 0.03030 -0.00228 0.00553 0.03026 0.00002 102 2S 0.03586 -0.00442 0.01518 0.04401 -0.00093 103 13 H 1S 0.00173 -0.00215 -0.01182 0.00270 0.00034 104 2S 0.01249 0.00031 -0.00303 0.00199 -0.00018 105 14 H 1S 0.10888 0.00311 -0.10169 0.00128 -0.00861 106 2S 0.03445 -0.00066 -0.08458 0.00576 -0.00702 107 15 C 1S 0.00389 -0.00330 0.00257 -0.00488 0.00035 108 2S -0.01554 0.01224 -0.00873 0.01185 -0.00120 109 2PX 0.00544 0.00863 0.01244 0.00820 -0.00191 110 2PY 0.04241 -0.02292 0.00769 -0.03653 0.00229 111 2PZ -0.02484 0.02776 0.00752 0.00371 -0.00125 112 3S -0.02553 -0.00128 -0.02379 0.01172 -0.00172 113 3PX -0.00070 -0.00225 0.00128 0.01069 -0.00106 114 3PY 0.02408 -0.00634 0.01102 -0.01625 0.00138 115 3PZ -0.01530 0.00641 0.00101 -0.00510 0.00057 116 4XX 0.00066 -0.00084 0.00149 -0.00098 -0.00005 117 4YY -0.00032 0.00054 -0.00006 0.00101 0.00007 118 4ZZ -0.00012 -0.00080 -0.00136 -0.00065 0.00012 119 4XY -0.00174 0.00213 -0.00172 0.00156 0.00000 120 4XZ 0.00107 0.00073 0.00143 -0.00004 -0.00010 121 4YZ -0.00433 0.00285 -0.00182 0.00212 -0.00021 122 16 H 1S 0.02204 -0.02050 -0.00440 -0.01200 0.00143 123 2S 0.01949 -0.02233 -0.00159 -0.01901 0.00250 124 17 C 1S 0.00821 0.00424 -0.00226 0.00982 -0.00255 125 2S 0.00622 -0.02483 0.01086 -0.02489 0.00452 126 2PX 0.09473 -0.07339 0.04278 -0.06250 -0.00219 127 2PY -0.03793 0.04632 -0.00532 0.05081 -0.00387 128 2PZ 0.12227 -0.06605 0.04307 -0.05191 0.00542 129 3S -0.02788 -0.01348 0.00574 -0.01377 0.00473 130 3PX -0.01894 -0.01841 0.00191 -0.02103 0.00144 131 3PY -0.00816 0.02443 -0.00137 0.02453 -0.00151 132 3PZ 0.02857 -0.02181 0.01107 -0.01354 0.00242 133 4XX 0.01329 0.00251 0.00422 -0.00605 0.00041 134 4YY -0.00377 0.00106 -0.00345 0.00258 -0.00045 135 4ZZ -0.00707 -0.00082 -0.00242 0.00503 -0.00019 136 4XY -0.00495 0.00155 0.00287 0.00321 0.00022 137 4XZ 0.01545 -0.00444 0.00541 -0.00296 -0.00050 138 4YZ -0.00476 0.00284 0.00116 0.00045 -0.00005 139 18 H 1S -0.07401 0.01741 -0.02118 0.02023 -0.00072 140 2S -0.07961 0.02220 -0.02219 0.03802 -0.00172 141 19 C 1S -0.00278 -0.00004 0.00110 0.00214 0.00010 142 2S 0.00096 0.00028 -0.00582 -0.00780 -0.00013 143 2PX 0.01477 0.00165 -0.00345 -0.01811 -0.00123 144 2PY 0.00965 -0.00399 0.01596 0.00211 0.00115 145 2PZ 0.00619 0.00673 0.01357 0.00431 -0.00004 146 3S 0.00573 -0.00547 -0.00365 -0.00973 -0.00065 147 3PX -0.00546 0.00137 -0.00645 -0.00489 -0.00004 148 3PY 0.01713 0.00279 0.00648 -0.00286 0.00068 149 3PZ -0.02453 0.00722 -0.00661 0.01096 0.00046 150 4XX -0.00677 0.00138 -0.00296 0.00203 0.00046 151 4YY -0.00294 -0.00100 -0.00099 0.00154 -0.00023 152 4ZZ 0.00990 -0.00031 0.00443 -0.00323 -0.00019 153 4XY 0.00428 -0.00182 0.00232 -0.00094 -0.00019 154 4XZ -0.00112 -0.00054 0.00032 0.00112 -0.00001 155 4YZ 0.00656 -0.00036 0.00120 -0.00188 -0.00017 156 20 H 1S 0.03140 0.00218 0.01669 -0.01063 -0.00064 157 2S 0.06290 -0.00136 0.03184 -0.01887 -0.00105 158 21 H 1S -0.02743 0.00244 -0.01029 0.01191 0.00165 159 2S -0.04797 0.00760 -0.01804 0.01882 0.00239 160 22 O 1S -0.00464 0.00272 -0.00975 -0.00272 -0.00109 161 2S 0.01396 -0.00348 0.02103 0.00409 0.00238 162 2PX -0.13212 0.04051 -0.04904 0.02890 0.01131 163 2PY 0.04199 0.02904 -0.02285 -0.03426 0.00105 164 2PZ -0.22207 0.01018 -0.09061 0.05941 0.00270 165 3S 0.00244 -0.00044 0.02960 0.00866 0.00202 166 3PX -0.10482 0.03071 -0.03844 0.02055 0.00708 167 3PY 0.03058 0.01923 -0.01442 -0.02561 0.00113 168 3PZ -0.16689 0.01253 -0.06741 0.04857 0.00235 169 4XX -0.00143 -0.00201 -0.00028 -0.00039 0.00043 170 4YY 0.00400 0.00184 -0.00144 -0.00221 -0.00009 171 4ZZ -0.00094 0.00066 -0.00032 0.00112 -0.00021 172 4XY -0.00490 0.00282 -0.00208 0.00115 0.00043 173 4XZ -0.00137 -0.00104 -0.00098 0.00030 0.00003 174 4YZ -0.00711 0.00003 -0.00278 0.00130 0.00015 175 23 O 1S 0.00862 -0.00047 0.00208 -0.00194 0.00030 176 2S -0.01816 -0.00123 -0.00375 0.00114 -0.00063 177 2PX -0.00698 -0.00581 -0.01221 -0.00796 0.00111 178 2PY 0.00044 0.01466 -0.00576 0.01431 -0.00021 179 2PZ -0.01826 0.00044 -0.01860 0.01761 -0.00023 180 3S -0.03366 0.00348 -0.00506 0.02180 -0.00186 181 3PX 0.00351 -0.00540 -0.00518 -0.00365 0.00049 182 3PY 0.00344 0.00965 -0.00419 0.00808 -0.00024 183 3PZ -0.01523 -0.00074 -0.01596 0.01317 -0.00010 184 4XX -0.00131 0.00000 -0.00041 -0.00010 0.00009 185 4YY 0.00048 -0.00081 0.00009 -0.00166 0.00003 186 4ZZ 0.00254 -0.00139 0.00110 -0.00123 0.00006 187 4XY 0.00098 -0.00050 0.00060 -0.00036 0.00002 188 4XZ -0.00046 0.00061 -0.00027 0.00029 -0.00003 189 4YZ 0.00061 0.00040 0.00043 -0.00010 -0.00002 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00070 0.00137 28 4XY 0.00005 -0.00008 0.00064 29 4XZ -0.00002 0.00002 -0.00022 0.00117 30 4YZ -0.00006 0.00040 -0.00001 -0.00010 0.00077 31 3 C 1S -0.00111 -0.00041 -0.00005 -0.00002 0.00021 32 2S 0.00087 -0.00057 -0.00004 0.00011 -0.00029 33 2PX -0.00014 -0.00043 -0.00167 -0.00083 0.00007 34 2PY -0.00169 0.00160 0.00007 0.00001 0.00014 35 2PZ 0.00011 -0.00090 -0.00010 0.00026 -0.00233 36 3S 0.00014 -0.00079 0.00067 0.00013 -0.00105 37 3PX -0.00034 -0.00013 -0.00182 -0.00021 0.00003 38 3PY 0.00030 0.00119 0.00002 0.00013 0.00056 39 3PZ 0.00039 -0.00027 -0.00008 -0.00052 -0.00218 40 4XX -0.00004 0.00008 -0.00001 -0.00013 0.00008 41 4YY 0.00020 -0.00004 0.00002 0.00000 0.00001 42 4ZZ -0.00004 0.00003 0.00000 0.00013 -0.00003 43 4XY -0.00002 0.00000 -0.00026 -0.00010 0.00001 44 4XZ 0.00000 0.00013 0.00010 0.00049 0.00003 45 4YZ -0.00001 0.00003 0.00001 -0.00003 -0.00024 46 4 C 1S -0.00135 0.00049 -0.00098 0.00049 0.00054 47 2S 0.00283 -0.00099 0.00183 -0.00099 -0.00099 48 2PX -0.00090 0.00172 -0.00112 0.00174 0.00051 49 2PY -0.00690 0.00252 -0.00671 -0.00090 0.00338 50 2PZ 0.00027 -0.00060 0.00043 -0.00206 -0.00015 51 3S 0.00617 -0.00251 0.00175 -0.00276 -0.00122 52 3PX -0.00039 0.00053 -0.00038 0.00096 0.00016 53 3PY -0.00494 0.00152 -0.00276 -0.00181 0.00150 54 3PZ 0.00003 -0.00009 0.00027 -0.00064 -0.00002 55 4XX -0.00012 0.00007 -0.00020 -0.00005 0.00009 56 4YY 0.00003 -0.00010 0.00030 -0.00024 -0.00015 57 4ZZ -0.00016 0.00013 -0.00020 0.00025 0.00012 58 4XY -0.00013 0.00001 0.00017 -0.00021 -0.00013 59 4XZ -0.00005 0.00006 -0.00004 -0.00006 0.00001 60 4YZ 0.00009 0.00022 -0.00011 -0.00021 0.00000 61 5 H 1S -0.00287 -0.00266 -0.00175 0.00270 0.00097 62 2S -0.00237 -0.00182 -0.00313 0.00533 0.00057 63 6 H 1S -0.00242 0.00581 -0.00189 -0.00540 0.00119 64 2S -0.00182 0.00695 -0.00228 -0.00266 0.00300 65 7 H 1S -0.00104 0.00114 -0.00106 -0.00099 0.00048 66 2S -0.00186 0.00181 -0.00109 -0.00059 0.00047 67 8 H 1S -0.00102 0.00022 -0.00093 0.00139 0.00039 68 2S -0.00196 0.00020 -0.00079 0.00275 0.00043 69 9 C 1S 0.00124 -0.00555 0.00037 0.00090 -0.00437 70 2S -0.00245 0.01013 -0.00085 -0.00178 0.00853 71 2PX 0.00005 0.00241 0.00436 0.01073 0.00136 72 2PY 0.00942 -0.00902 -0.00024 0.00125 0.00314 73 2PZ 0.00166 -0.00269 0.00127 0.00233 -0.01115 74 3S -0.00639 0.01131 -0.00011 -0.00158 0.00713 75 3PX -0.00001 0.00181 0.00226 0.00834 0.00044 76 3PY 0.00177 -0.00412 0.00014 0.00064 -0.00067 77 3PZ 0.00158 -0.00187 0.00020 0.00148 -0.00394 78 4XX 0.00009 -0.00045 0.00008 0.00003 -0.00036 79 4YY 0.00073 -0.00035 0.00000 0.00002 -0.00002 80 4ZZ -0.00070 0.00032 -0.00005 0.00003 -0.00022 81 4XY -0.00002 0.00014 0.00001 0.00064 -0.00003 82 4XZ 0.00008 -0.00003 -0.00033 0.00028 -0.00003 83 4YZ 0.00042 -0.00029 0.00000 0.00001 0.00035 84 10 H 1S -0.00444 0.00558 0.00020 -0.00028 -0.00395 85 2S -0.00409 0.00215 0.00037 0.00034 -0.00573 86 11 C 1S -0.00160 0.00065 0.00009 -0.00010 -0.00135 87 2S 0.00362 -0.00174 -0.00027 0.00018 0.00241 88 2PX 0.00030 0.00243 0.00181 0.01266 0.00033 89 2PY -0.00715 0.00179 0.00052 0.00010 -0.00675 90 2PZ -0.00157 0.00115 0.00049 0.00085 -0.00127 91 3S 0.00576 -0.00210 -0.00044 0.00079 0.00300 92 3PX 0.00013 0.00187 0.00094 0.00915 0.00027 93 3PY -0.00405 0.00080 0.00014 0.00036 -0.00232 94 3PZ -0.00012 -0.00037 0.00034 0.00060 -0.00136 95 4XX -0.00009 -0.00003 0.00002 -0.00002 -0.00021 96 4YY -0.00008 0.00028 -0.00003 -0.00005 0.00029 97 4ZZ -0.00022 -0.00002 0.00001 0.00002 -0.00030 98 4XY 0.00001 -0.00011 -0.00022 -0.00048 -0.00005 99 4XZ 0.00001 0.00003 -0.00004 0.00004 0.00001 100 4YZ -0.00020 0.00016 -0.00004 -0.00010 0.00037 101 12 H 1S -0.00241 0.00104 0.00016 -0.00020 -0.00102 102 2S -0.00322 0.00229 0.00005 -0.00050 0.00007 103 13 H 1S 0.00024 0.00030 0.00013 0.00005 -0.00017 104 2S 0.00102 -0.00049 0.00004 -0.00013 -0.00041 105 14 H 1S 0.01672 -0.00923 0.00048 -0.00007 -0.00120 106 2S 0.01576 -0.00779 0.00029 -0.00029 -0.00106 107 15 C 1S -0.00123 0.00034 0.00077 -0.00028 0.00068 108 2S 0.00275 -0.00058 -0.00110 0.00054 -0.00115 109 2PX 0.00100 -0.00007 -0.00097 0.00171 -0.00065 110 2PY -0.00701 0.00275 0.00528 0.00121 0.00443 111 2PZ 0.00063 -0.00009 -0.00020 0.00153 -0.00011 112 3S 0.00549 -0.00165 -0.00166 0.00067 -0.00172 113 3PX 0.00022 0.00063 -0.00038 0.00101 -0.00004 114 3PY -0.00432 0.00187 0.00174 0.00134 0.00173 115 3PZ -0.00021 0.00000 -0.00078 0.00084 -0.00025 116 4XX -0.00021 0.00009 0.00024 0.00004 0.00016 117 4YY 0.00013 -0.00004 -0.00030 0.00024 -0.00026 118 4ZZ -0.00016 0.00007 0.00018 -0.00020 0.00016 119 4XY 0.00016 0.00001 0.00012 -0.00016 0.00015 120 4XZ 0.00009 -0.00010 -0.00008 0.00001 -0.00005 121 4YZ 0.00013 0.00020 0.00017 -0.00004 0.00008 122 16 H 1S -0.00137 0.00014 0.00065 -0.00044 0.00049 123 2S -0.00227 -0.00011 0.00016 -0.00078 0.00034 124 17 C 1S 0.00106 -0.00125 0.00248 -0.00475 0.00213 125 2S -0.00302 0.00111 -0.00539 0.00962 -0.00442 126 2PX -0.00405 0.00018 -0.00471 0.00784 -0.00518 127 2PY 0.00780 -0.00289 -0.00359 -0.00605 -0.00284 128 2PZ -0.00157 -0.00814 -0.00619 0.00293 -0.00384 129 3S -0.00466 0.00188 -0.00534 0.01048 -0.00372 130 3PX -0.00273 0.00077 -0.00128 0.00333 -0.00260 131 3PY 0.00222 -0.00045 -0.00152 -0.00329 -0.00072 132 3PZ -0.00109 -0.00292 -0.00248 0.00110 -0.00078 133 4XX -0.00023 -0.00043 0.00029 -0.00030 -0.00016 134 4YY 0.00084 -0.00029 -0.00007 -0.00014 -0.00015 135 4ZZ -0.00035 0.00067 0.00018 -0.00001 0.00053 136 4XY -0.00024 0.00015 0.00013 -0.00019 0.00017 137 4XZ -0.00015 0.00004 -0.00035 0.00038 -0.00014 138 4YZ -0.00031 0.00048 0.00012 0.00007 0.00011 139 18 H 1S -0.00286 0.00667 0.00239 0.00289 0.00225 140 2S -0.00254 0.00644 0.00294 -0.00068 0.00403 141 19 C 1S 0.00019 -0.00028 -0.00018 -0.00033 -0.00021 142 2S -0.00059 0.00088 0.00064 0.00111 0.00041 143 2PX 0.00000 0.00153 0.00044 0.00075 0.00005 144 2PY -0.00059 -0.00074 0.00050 -0.00021 0.00014 145 2PZ 0.00067 -0.00049 -0.00007 0.00063 -0.00041 146 3S -0.00085 0.00127 0.00070 0.00239 0.00072 147 3PX -0.00015 0.00051 0.00038 -0.00076 0.00026 148 3PY 0.00014 -0.00080 0.00001 -0.00043 -0.00012 149 3PZ 0.00041 -0.00003 0.00050 0.00056 0.00012 150 4XX -0.00009 -0.00014 0.00007 -0.00022 0.00010 151 4YY 0.00010 0.00010 -0.00006 -0.00003 -0.00007 152 4ZZ 0.00002 -0.00001 -0.00007 0.00017 -0.00004 153 4XY -0.00002 0.00007 -0.00002 0.00010 -0.00001 154 4XZ -0.00003 -0.00002 -0.00004 -0.00004 0.00000 155 4YZ 0.00011 0.00004 -0.00013 0.00003 -0.00006 156 20 H 1S 0.00023 0.00002 -0.00017 0.00072 -0.00024 157 2S 0.00038 -0.00064 -0.00100 -0.00058 -0.00091 158 21 H 1S -0.00047 -0.00069 0.00028 -0.00077 0.00042 159 2S -0.00027 -0.00099 0.00046 -0.00223 0.00049 160 22 O 1S -0.00001 0.00021 -0.00009 0.00021 0.00020 161 2S 0.00013 -0.00041 0.00044 -0.00055 -0.00018 162 2PX -0.00267 -0.00293 0.00287 -0.00160 0.00175 163 2PY 0.00032 0.00008 -0.00048 0.00025 0.00027 164 2PZ -0.00053 0.00037 0.00202 -0.00183 0.00061 165 3S 0.00056 -0.00070 0.00110 -0.00230 -0.00177 166 3PX -0.00185 -0.00144 0.00250 -0.00176 0.00099 167 3PY -0.00003 -0.00010 -0.00009 0.00054 0.00005 168 3PZ -0.00018 0.00023 0.00178 -0.00165 0.00081 169 4XX -0.00022 -0.00009 -0.00015 0.00034 0.00000 170 4YY 0.00013 -0.00002 0.00000 0.00004 0.00007 171 4ZZ -0.00002 0.00017 0.00009 -0.00003 0.00018 172 4XY 0.00003 -0.00017 -0.00002 -0.00012 -0.00004 173 4XZ 0.00001 -0.00014 -0.00006 -0.00012 -0.00001 174 4YZ -0.00012 0.00006 0.00010 0.00000 0.00004 175 23 O 1S 0.00003 -0.00013 -0.00012 -0.00004 0.00004 176 2S -0.00034 0.00035 0.00030 0.00029 -0.00001 177 2PX -0.00157 0.00141 0.00152 0.00024 0.00122 178 2PY 0.00189 -0.00146 -0.00195 -0.00074 -0.00113 179 2PZ 0.00111 0.00079 -0.00025 -0.00041 -0.00015 180 3S 0.00021 0.00065 0.00013 0.00030 -0.00046 181 3PX -0.00114 0.00104 0.00105 0.00016 0.00081 182 3PY 0.00171 -0.00123 -0.00171 -0.00075 -0.00092 183 3PZ 0.00080 0.00059 -0.00012 -0.00055 -0.00006 184 4XX -0.00008 0.00002 0.00005 0.00004 0.00007 185 4YY -0.00007 0.00007 0.00006 0.00009 0.00006 186 4ZZ -0.00006 -0.00002 -0.00006 0.00000 0.00001 187 4XY -0.00011 0.00001 0.00002 0.00005 0.00002 188 4XZ 0.00003 0.00002 -0.00001 -0.00004 0.00000 189 4YZ 0.00007 -0.00008 -0.00004 -0.00005 -0.00003 31 32 33 34 35 31 3 C 1S 2.05287 32 2S -0.05127 0.30940 33 2PX 0.00236 0.00062 0.38702 34 2PY -0.00449 0.00128 -0.00047 0.40666 35 2PZ -0.00005 0.00055 -0.00034 -0.00104 0.38860 36 3S -0.21888 0.29918 -0.05761 -0.00228 -0.00540 37 3PX -0.00110 0.00720 0.16111 0.00393 0.00074 38 3PY 0.01830 -0.00231 0.02520 0.16213 -0.00010 39 3PZ 0.00427 -0.00733 0.01663 -0.00046 0.16703 40 4XX -0.01354 -0.00754 0.00294 -0.00803 -0.01099 41 4YY -0.01745 0.00096 0.00007 0.02250 0.00136 42 4ZZ -0.01390 -0.00638 -0.00274 -0.01039 0.00980 43 4XY -0.00006 -0.00023 -0.01091 -0.00070 -0.00013 44 4XZ -0.00012 0.00019 -0.01209 -0.00014 -0.00401 45 4YZ -0.00015 0.00042 0.00020 0.00201 -0.01278 46 4 C 1S 0.00984 -0.01682 -0.05279 0.02173 0.02511 47 2S -0.01894 0.02730 0.10319 -0.03965 -0.05193 48 2PX 0.05108 -0.10820 -0.23095 0.08784 0.11284 49 2PY -0.01800 0.03976 0.09797 -0.02493 -0.04663 50 2PZ -0.02380 0.04984 0.11329 -0.04215 -0.04635 51 3S 0.01964 -0.00207 0.14702 -0.07542 -0.05516 52 3PX 0.00547 -0.02909 -0.13063 0.03979 0.05463 53 3PY -0.00353 0.00580 0.05136 0.00452 -0.02480 54 3PZ -0.00148 0.01059 0.06329 -0.01737 -0.01598 55 4XX -0.00376 0.00696 -0.00072 -0.00584 -0.00834 56 4YY 0.00089 -0.00249 -0.00351 0.00943 0.00172 57 4ZZ 0.00070 -0.00193 -0.00186 -0.00029 0.00934 58 4XY 0.00316 -0.00585 -0.00675 -0.00430 0.00407 59 4XZ 0.00317 -0.00645 -0.00812 0.00373 -0.00422 60 4YZ -0.00147 0.00266 0.00414 0.00225 -0.00044 61 5 H 1S -0.00292 0.01045 0.01777 -0.00838 -0.00527 62 2S -0.00461 0.01258 0.02220 -0.01767 -0.00379 63 6 H 1S -0.00239 0.00989 0.01363 -0.00797 -0.01069 64 2S -0.00333 0.01118 0.01483 -0.01725 -0.02349 65 7 H 1S 0.00732 -0.01996 -0.03461 0.00025 -0.00296 66 2S 0.00921 -0.02132 -0.07111 0.00027 -0.01333 67 8 H 1S 0.00730 -0.01899 -0.02086 0.00089 0.02955 68 2S 0.01043 -0.02218 -0.03504 0.00221 0.06837 69 9 C 1S -0.00338 0.00814 -0.00096 -0.01194 0.01092 70 2S 0.00733 -0.01887 0.00355 0.02723 -0.03217 71 2PX 0.00101 -0.00185 -0.03761 0.00211 -0.00211 72 2PY 0.01069 -0.03047 0.00401 0.03501 -0.03562 73 2PZ -0.00463 0.01427 -0.00394 -0.00669 0.01972 74 3S -0.00439 -0.01617 -0.01642 0.08315 0.00481 75 3PX 0.00022 -0.00153 -0.03618 0.00209 0.00150 76 3PY 0.00242 -0.01364 -0.00299 0.04390 0.01167 77 3PZ 0.00488 0.00472 0.00483 -0.00287 -0.01656 78 4XX -0.00011 0.00018 0.00019 0.00012 -0.00085 79 4YY -0.00073 0.00139 -0.00026 -0.00299 0.00320 80 4ZZ -0.00012 -0.00003 -0.00037 -0.00021 0.00058 81 4XY -0.00014 0.00043 0.00203 -0.00048 0.00109 82 4XZ 0.00000 0.00019 0.00028 -0.00006 -0.00015 83 4YZ 0.00192 -0.00412 0.00124 0.00582 -0.01081 84 10 H 1S -0.00730 0.01751 -0.00355 -0.01893 0.03768 85 2S -0.01092 0.02190 -0.00872 -0.03350 0.07411 86 11 C 1S 0.01207 -0.01993 0.00581 0.02851 -0.06254 87 2S -0.02370 0.03814 -0.01466 -0.05676 0.13189 88 2PX -0.00456 0.01180 0.04906 -0.00993 0.02684 89 2PY -0.02674 0.05818 -0.01404 -0.05446 0.13567 90 2PZ 0.05771 -0.11695 0.02939 0.11537 -0.25898 91 3S 0.01933 0.00142 0.00559 -0.08928 0.09905 92 3PX -0.00073 0.00453 0.01012 -0.00491 0.00590 93 3PY -0.00686 0.01157 -0.01407 0.00187 0.08192 94 3PZ -0.00048 -0.02393 0.00064 0.04067 -0.08946 95 4XX 0.00128 -0.00267 0.00208 0.00210 -0.00496 96 4YY 0.00111 -0.00273 0.00008 0.01097 -0.00395 97 4ZZ -0.00452 0.00878 -0.00183 -0.00900 0.00163 98 4XY -0.00045 0.00079 0.00479 0.00008 0.00119 99 4XZ 0.00057 -0.00125 -0.00974 0.00129 -0.00137 100 4YZ 0.00440 -0.00817 0.00139 -0.00328 -0.01054 101 12 H 1S 0.01132 -0.02504 0.00381 0.00026 -0.05142 102 2S 0.01514 -0.02639 0.01035 -0.00264 -0.09650 103 13 H 1S -0.05568 0.10500 -0.00399 0.26762 0.00966 104 2S -0.01407 0.02592 -0.00380 0.23746 0.01209 105 14 H 1S -0.00257 0.00865 0.00028 -0.00774 -0.00082 106 2S -0.00316 0.01437 0.00450 -0.02097 -0.00479 107 15 C 1S 0.01028 -0.02049 0.05011 0.02211 0.03528 108 2S -0.02092 0.03190 -0.10700 -0.04296 -0.07893 109 2PX -0.04312 0.08541 -0.15901 -0.08360 -0.14386 110 2PY -0.02038 0.04397 -0.09610 -0.02694 -0.06840 111 2PZ -0.03920 0.07709 -0.15686 -0.06165 -0.10571 112 3S 0.01708 0.01499 -0.09751 -0.06581 -0.06291 113 3PX 0.00077 0.00925 -0.04111 -0.03293 -0.06567 114 3PY -0.00518 0.00701 -0.04370 0.00615 -0.03826 115 3PZ -0.00272 0.02342 -0.05740 -0.02474 -0.02991 116 4XX -0.00296 0.00542 0.00578 -0.00422 -0.00844 117 4YY 0.00115 -0.00334 0.00377 0.01004 0.00303 118 4ZZ -0.00016 -0.00031 -0.00135 -0.00154 0.01026 119 4XY -0.00289 0.00526 -0.00528 0.00421 -0.00531 120 4XZ -0.00496 0.00909 -0.01054 -0.00574 -0.00346 121 4YZ -0.00204 0.00354 -0.00388 0.00387 -0.00189 122 16 H 1S 0.01123 -0.02260 0.02461 0.00195 0.03821 123 2S 0.01505 -0.02570 0.04619 0.00043 0.07928 124 17 C 1S -0.00257 0.00655 -0.00630 -0.01007 -0.00531 125 2S 0.00651 -0.01233 0.02009 0.02028 0.01767 126 2PX 0.00196 -0.00968 0.00146 0.00681 0.00973 127 2PY 0.01071 -0.02880 0.03242 0.03759 0.02386 128 2PZ 0.00326 -0.00853 0.01321 0.00555 0.01016 129 3S -0.00125 -0.02749 0.00893 0.07568 0.01166 130 3PX -0.00071 -0.00361 -0.00674 0.00369 0.01480 131 3PY 0.00497 -0.01938 0.01841 0.04425 0.01095 132 3PZ -0.00146 -0.00675 -0.00630 0.00137 -0.00974 133 4XX -0.00035 0.00011 -0.00128 -0.00027 0.00022 134 4YY -0.00039 0.00043 -0.00090 -0.00093 -0.00087 135 4ZZ -0.00009 0.00044 0.00064 -0.00008 -0.00045 136 4XY -0.00084 0.00169 -0.00445 -0.00335 -0.00394 137 4XZ 0.00019 -0.00095 0.00070 0.00077 0.00057 138 4YZ -0.00102 0.00187 -0.00491 -0.00273 -0.00361 139 18 H 1S -0.00381 0.01036 -0.01631 -0.00965 -0.01597 140 2S -0.00531 0.01208 -0.02624 -0.01969 -0.03160 141 19 C 1S 0.00075 -0.00184 0.00365 0.00039 0.00247 142 2S -0.00157 0.00610 -0.00962 -0.00229 -0.00643 143 2PX -0.00232 0.00703 -0.00937 -0.00151 -0.00815 144 2PY -0.00062 0.00321 -0.00944 0.00502 -0.00069 145 2PZ 0.00199 -0.00566 0.01051 0.00246 0.00452 146 3S -0.00409 0.00732 -0.02307 -0.00522 -0.00673 147 3PX -0.00059 0.00008 0.00043 0.00042 -0.00293 148 3PY 0.00052 -0.00104 -0.00715 0.00097 0.00254 149 3PZ 0.00373 -0.00725 0.01704 0.00445 0.00988 150 4XX 0.00075 -0.00107 0.00266 0.00039 0.00142 151 4YY 0.00030 -0.00038 0.00001 0.00022 0.00051 152 4ZZ -0.00083 0.00125 -0.00252 -0.00082 -0.00136 153 4XY 0.00056 -0.00096 0.00273 0.00082 0.00093 154 4XZ 0.00003 -0.00007 -0.00028 -0.00039 0.00026 155 4YZ 0.00070 -0.00125 0.00252 0.00028 0.00137 156 20 H 1S -0.00230 0.00336 -0.00617 -0.00199 -0.00544 157 2S -0.00520 0.00680 -0.01225 -0.00421 -0.01383 158 21 H 1S 0.00267 -0.00435 0.00951 0.00149 0.00537 159 2S 0.00553 -0.01013 0.02482 0.00500 0.01050 160 22 O 1S -0.00019 -0.00063 0.00088 0.00069 -0.00075 161 2S -0.00041 0.00210 -0.00663 -0.00326 -0.00177 162 2PX -0.00175 0.00991 -0.01398 -0.00870 -0.00728 163 2PY -0.00136 0.00521 -0.00598 -0.00924 -0.00688 164 2PZ 0.00275 -0.00227 0.00299 0.00720 0.00734 165 3S 0.00410 -0.00195 0.00597 -0.00196 0.01875 166 3PX -0.00129 0.00886 -0.01082 -0.00874 -0.00242 167 3PY -0.00041 0.00395 -0.00079 -0.00946 -0.00321 168 3PZ 0.00223 -0.00093 0.00307 0.00617 0.00559 169 4XX 0.00008 0.00005 -0.00032 -0.00053 -0.00023 170 4YY -0.00025 0.00030 -0.00125 -0.00036 -0.00117 171 4ZZ -0.00046 0.00048 -0.00230 -0.00092 -0.00165 172 4XY 0.00032 -0.00033 0.00086 0.00077 0.00070 173 4XZ 0.00008 -0.00011 0.00043 0.00030 0.00034 174 4YZ -0.00006 0.00035 -0.00075 -0.00052 -0.00039 175 23 O 1S -0.00205 0.00609 -0.01172 0.00113 0.00027 176 2S 0.00418 -0.01153 0.02545 -0.00278 0.00092 177 2PX 0.01854 -0.03230 0.07334 0.01228 0.02176 178 2PY 0.00529 -0.01379 0.01375 -0.00550 0.01180 179 2PZ 0.01848 -0.02487 0.05037 0.01835 0.02681 180 3S 0.00726 -0.02417 0.06509 -0.00589 -0.01247 181 3PX 0.01387 -0.02674 0.06285 0.00830 0.01241 182 3PY 0.00438 -0.01005 0.00865 -0.00407 0.01402 183 3PZ 0.01660 -0.02438 0.04822 0.01982 0.03017 184 4XX -0.00084 0.00128 -0.00580 -0.00153 -0.00224 185 4YY -0.00073 0.00153 -0.00064 0.00136 -0.00006 186 4ZZ 0.00015 0.00004 0.00115 0.00033 0.00300 187 4XY -0.00071 0.00164 -0.00371 -0.00065 -0.00109 188 4XZ -0.00009 0.00070 -0.00167 -0.00016 -0.00034 189 4YZ -0.00043 0.00048 -0.00079 0.00042 0.00003 36 37 38 39 40 36 3S 0.38367 37 3PX -0.01856 0.07436 38 3PY -0.03817 0.01390 0.08480 39 3PZ -0.02483 0.00567 0.00545 0.08206 40 4XX -0.00823 0.00105 -0.00222 -0.00372 0.00138 41 4YY 0.00386 0.00030 0.00797 0.00044 -0.00062 42 4ZZ -0.00633 -0.00128 -0.00352 0.00367 -0.00001 43 4XY 0.00151 -0.00384 -0.00122 -0.00044 -0.00003 44 4XZ 0.00126 -0.00440 -0.00037 -0.00214 0.00001 45 4YZ 0.00066 -0.00004 0.00079 -0.00449 0.00029 46 4 C 1S 0.00320 -0.00986 0.00789 0.00314 -0.00426 47 2S 0.00525 0.02656 -0.01481 -0.01097 0.00744 48 2PX -0.08131 -0.09547 0.01772 0.04379 0.00191 49 2PY 0.01410 0.05210 -0.00745 -0.02307 0.00620 50 2PZ 0.04389 0.05569 -0.01456 -0.00990 0.00752 51 3S -0.05118 0.03882 -0.01479 -0.00215 0.00962 52 3PX -0.00175 -0.05199 0.00082 0.01729 0.00012 53 3PY -0.00673 0.02569 0.00100 -0.01045 0.00331 54 3PZ -0.00547 0.02987 0.00026 0.00045 0.00392 55 4XX 0.00716 0.00044 -0.00257 -0.00363 0.00046 56 4YY -0.00147 -0.00150 0.00379 0.00075 -0.00041 57 4ZZ -0.00319 -0.00079 0.00021 0.00354 -0.00024 58 4XY -0.00439 -0.00334 -0.00308 0.00217 0.00029 59 4XZ -0.00523 -0.00339 0.00068 -0.00168 0.00048 60 4YZ 0.00204 0.00254 0.00141 0.00056 0.00014 61 5 H 1S 0.00139 0.01127 0.00678 -0.01393 0.00007 62 2S 0.00507 0.01363 0.00005 -0.01214 -0.00029 63 6 H 1S 0.00046 0.01844 0.00865 -0.00075 0.00117 64 2S -0.00018 0.01737 0.00505 -0.00779 0.00196 65 7 H 1S -0.01854 -0.01455 -0.00890 0.00358 0.00802 66 2S -0.00831 -0.02616 -0.01136 -0.00459 0.00562 67 8 H 1S -0.02928 -0.01788 -0.00085 0.00919 -0.00097 68 2S -0.03365 -0.01938 0.00265 0.02358 -0.00340 69 9 C 1S 0.00760 -0.00141 -0.00460 0.00865 0.00021 70 2S -0.01499 0.00201 0.01014 -0.01970 -0.00032 71 2PX -0.00428 -0.01963 0.00312 -0.00571 -0.00249 72 2PY -0.03111 0.00448 0.00329 -0.03748 -0.00156 73 2PZ 0.03062 -0.00244 -0.00006 0.02568 0.00048 74 3S -0.00189 -0.00666 0.02958 -0.00294 -0.00161 75 3PX -0.00306 -0.01673 0.00240 -0.00277 -0.00181 76 3PY -0.00900 -0.00081 0.00925 -0.00099 -0.00192 77 3PZ 0.00833 0.00234 -0.00117 -0.00156 0.00012 78 4XX 0.00006 -0.00003 0.00010 -0.00007 0.00009 79 4YY 0.00085 -0.00013 -0.00076 0.00092 -0.00010 80 4ZZ 0.00061 -0.00013 -0.00063 0.00099 0.00006 81 4XY -0.00038 0.00102 0.00035 0.00048 -0.00012 82 4XZ -0.00044 0.00079 0.00033 -0.00021 -0.00002 83 4YZ -0.00603 0.00047 0.00300 -0.00531 0.00026 84 10 H 1S 0.03028 -0.00229 -0.00553 0.03026 0.00002 85 2S 0.03585 -0.00443 -0.01518 0.04401 -0.00093 86 11 C 1S -0.00770 0.00094 0.01239 -0.01427 0.00257 87 2S 0.02283 -0.00368 -0.02633 0.03620 -0.00583 88 2PX -0.00445 0.02219 0.00590 0.01064 -0.00280 89 2PY 0.04248 -0.00701 -0.01442 0.06971 -0.00253 90 2PZ -0.13379 0.01059 0.05340 -0.10627 0.00801 91 3S -0.04951 0.00439 -0.01569 0.02873 -0.00210 92 3PX 0.00080 0.00664 0.00226 -0.00046 -0.00189 93 3PY 0.01171 -0.00654 -0.00290 0.03609 -0.00287 94 3PZ -0.01207 -0.00054 0.00907 -0.03819 0.00210 95 4XX -0.00199 0.00075 0.00104 -0.00102 0.00033 96 4YY -0.00205 0.00017 0.00402 -0.00214 -0.00016 97 4ZZ 0.00896 -0.00063 -0.00367 0.00075 -0.00003 98 4XY 0.00057 0.00224 0.00006 0.00082 0.00008 99 4XZ -0.00003 -0.00395 0.00003 -0.00086 0.00000 100 4YZ -0.00980 0.00042 -0.00114 -0.00515 0.00048 101 12 H 1S -0.04545 0.00113 0.00451 -0.02477 0.00184 102 2S -0.04328 0.00389 0.00475 -0.04080 0.00378 103 13 H 1S 0.10887 0.00313 0.10169 0.00127 -0.00861 104 2S 0.03444 -0.00065 0.08459 0.00575 -0.00702 105 14 H 1S 0.00173 -0.00215 0.01182 0.00269 0.00034 106 2S 0.01249 0.00031 0.00303 0.00198 -0.00018 107 15 C 1S 0.00819 0.00425 0.00227 0.00982 -0.00255 108 2S 0.00624 -0.02485 -0.01087 -0.02489 0.00453 109 2PX 0.09473 -0.07343 -0.04276 -0.06250 -0.00218 110 2PY 0.03795 -0.04634 -0.00533 -0.05081 0.00387 111 2PZ 0.12226 -0.06607 -0.04305 -0.05189 0.00542 112 3S -0.02785 -0.01349 -0.00576 -0.01378 0.00473 113 3PX -0.01895 -0.01841 -0.00190 -0.02103 0.00145 114 3PY 0.00818 -0.02444 -0.00137 -0.02454 0.00151 115 3PZ 0.02858 -0.02182 -0.01107 -0.01354 0.00242 116 4XX 0.01330 0.00250 -0.00423 -0.00605 0.00041 117 4YY -0.00377 0.00106 0.00345 0.00258 -0.00045 118 4ZZ -0.00708 -0.00082 0.00242 0.00503 -0.00019 119 4XY 0.00495 -0.00155 0.00287 -0.00320 -0.00022 120 4XZ 0.01544 -0.00445 -0.00541 -0.00296 -0.00050 121 4YZ 0.00476 -0.00284 0.00116 -0.00045 0.00005 122 16 H 1S -0.07400 0.01743 0.02117 0.02022 -0.00072 123 2S -0.07961 0.02223 0.02219 0.03801 -0.00172 124 17 C 1S 0.00388 -0.00330 -0.00257 -0.00488 0.00035 125 2S -0.01554 0.01224 0.00873 0.01185 -0.00120 126 2PX 0.00539 0.00862 -0.01243 0.00820 -0.00191 127 2PY -0.04240 0.02293 0.00769 0.03654 -0.00229 128 2PZ -0.02484 0.02774 -0.00753 0.00370 -0.00125 129 3S -0.02555 -0.00128 0.02380 0.01172 -0.00172 130 3PX -0.00068 -0.00226 -0.00129 0.01069 -0.00106 131 3PY -0.02408 0.00635 0.01102 0.01626 -0.00138 132 3PZ -0.01531 0.00640 -0.00100 -0.00510 0.00057 133 4XX 0.00067 -0.00084 -0.00149 -0.00098 -0.00005 134 4YY -0.00032 0.00054 0.00006 0.00101 0.00007 135 4ZZ -0.00012 -0.00080 0.00136 -0.00065 0.00012 136 4XY 0.00174 -0.00213 -0.00172 -0.00156 0.00000 137 4XZ 0.00106 0.00073 -0.00143 -0.00004 -0.00010 138 4YZ 0.00432 -0.00285 -0.00182 -0.00212 0.00021 139 18 H 1S 0.02204 -0.02049 0.00441 -0.01198 0.00143 140 2S 0.01948 -0.02231 0.00161 -0.01900 0.00250 141 19 C 1S -0.00280 -0.00003 -0.00110 0.00214 0.00010 142 2S 0.00100 0.00026 0.00580 -0.00780 -0.00013 143 2PX 0.01480 0.00162 0.00344 -0.01812 -0.00123 144 2PY -0.00963 0.00399 0.01595 -0.00212 -0.00115 145 2PZ 0.00619 0.00673 -0.01356 0.00431 -0.00005 146 3S 0.00574 -0.00549 0.00364 -0.00974 -0.00065 147 3PX -0.00546 0.00137 0.00645 -0.00490 -0.00004 148 3PY -0.01710 -0.00279 0.00647 0.00284 -0.00068 149 3PZ -0.02452 0.00723 0.00661 0.01096 0.00046 150 4XX -0.00677 0.00138 0.00296 0.00203 0.00046 151 4YY -0.00294 -0.00099 0.00099 0.00154 -0.00023 152 4ZZ 0.00989 -0.00031 -0.00443 -0.00323 -0.00019 153 4XY -0.00428 0.00183 0.00232 0.00094 0.00019 154 4XZ -0.00112 -0.00053 -0.00032 0.00112 -0.00001 155 4YZ -0.00657 0.00036 0.00121 0.00188 0.00017 156 20 H 1S 0.03141 0.00216 -0.01670 -0.01063 -0.00064 157 2S 0.06289 -0.00138 -0.03184 -0.01886 -0.00105 158 21 H 1S -0.02744 0.00245 0.01029 0.01191 0.00165 159 2S -0.04798 0.00763 0.01805 0.01882 0.00238 160 22 O 1S 0.00861 -0.00048 -0.00208 -0.00193 0.00030 161 2S -0.01816 -0.00122 0.00375 0.00113 -0.00063 162 2PX -0.00690 -0.00582 0.01218 -0.00797 0.00111 163 2PY -0.00038 -0.01469 -0.00576 -0.01433 0.00021 164 2PZ -0.01826 0.00045 0.01859 0.01763 -0.00023 165 3S -0.03363 0.00350 0.00504 0.02179 -0.00186 166 3PX 0.00357 -0.00540 0.00516 -0.00365 0.00049 167 3PY -0.00339 -0.00967 -0.00420 -0.00810 0.00024 168 3PZ -0.01523 -0.00072 0.01596 0.01319 -0.00010 169 4XX -0.00131 0.00000 0.00041 -0.00010 0.00009 170 4YY 0.00048 -0.00081 -0.00009 -0.00166 0.00004 171 4ZZ 0.00253 -0.00139 -0.00110 -0.00123 0.00006 172 4XY -0.00098 0.00050 0.00060 0.00035 -0.00002 173 4XZ -0.00046 0.00061 0.00027 0.00029 -0.00003 174 4YZ -0.00061 -0.00040 0.00043 0.00010 0.00002 175 23 O 1S -0.00463 0.00271 0.00974 -0.00273 -0.00109 176 2S 0.01395 -0.00348 -0.02101 0.00411 0.00238 177 2PX -0.13210 0.04055 0.04903 0.02890 0.01130 178 2PY -0.04193 -0.02901 -0.02283 0.03424 -0.00105 179 2PZ -0.22205 0.01024 0.09060 0.05940 0.00270 180 3S 0.00239 -0.00042 -0.02956 0.00869 0.00202 181 3PX -0.10482 0.03074 0.03844 0.02054 0.00708 182 3PY -0.03054 -0.01921 -0.01441 0.02559 -0.00113 183 3PZ -0.16687 0.01258 0.06740 0.04856 0.00235 184 4XX -0.00142 -0.00201 0.00028 -0.00039 0.00043 185 4YY 0.00400 0.00184 0.00144 -0.00221 -0.00009 186 4ZZ -0.00094 0.00066 0.00032 0.00112 -0.00021 187 4XY 0.00490 -0.00282 -0.00208 -0.00115 -0.00043 188 4XZ -0.00137 -0.00104 0.00098 0.00030 0.00003 189 4YZ 0.00711 -0.00003 -0.00278 -0.00130 -0.00015 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00070 0.00137 43 4XY -0.00005 0.00008 0.00064 44 4XZ -0.00002 0.00002 0.00022 0.00117 45 4YZ 0.00006 -0.00040 -0.00001 0.00010 0.00077 46 4 C 1S 0.00146 0.00075 0.00301 0.00386 -0.00150 47 2S -0.00321 -0.00238 -0.00565 -0.00724 0.00304 48 2PX 0.00222 0.00216 0.00735 0.00836 -0.00480 49 2PY -0.00775 0.00069 0.00455 -0.00422 -0.00208 50 2PZ -0.00146 -0.00885 -0.00425 0.00377 0.00095 51 3S -0.00586 -0.00167 -0.00665 -0.01017 0.00318 52 3PX 0.00160 0.00049 0.00418 0.00471 -0.00247 53 3PY -0.00269 -0.00051 0.00205 -0.00304 -0.00066 54 3PZ -0.00093 -0.00364 -0.00251 0.00178 0.00000 55 4XX -0.00045 -0.00033 0.00020 0.00033 0.00018 56 4YY 0.00080 -0.00026 -0.00013 0.00009 0.00011 57 4ZZ -0.00024 0.00067 0.00025 -0.00020 -0.00043 58 4XY -0.00033 0.00021 0.00018 0.00015 -0.00016 59 4XZ 0.00004 -0.00019 0.00027 0.00039 0.00012 60 4YZ 0.00018 -0.00038 -0.00013 0.00018 0.00003 61 5 H 1S -0.00104 0.00114 0.00106 -0.00099 -0.00048 62 2S -0.00186 0.00181 0.00109 -0.00059 -0.00047 63 6 H 1S -0.00102 0.00022 0.00093 0.00138 -0.00039 64 2S -0.00196 0.00020 0.00079 0.00275 -0.00043 65 7 H 1S -0.00288 -0.00266 0.00175 0.00269 -0.00097 66 2S -0.00237 -0.00182 0.00313 0.00532 -0.00057 67 8 H 1S -0.00242 0.00582 0.00188 -0.00540 -0.00118 68 2S -0.00182 0.00695 0.00227 -0.00266 -0.00300 69 9 C 1S -0.00160 0.00065 -0.00009 -0.00010 0.00135 70 2S 0.00362 -0.00174 0.00027 0.00018 -0.00241 71 2PX 0.00030 0.00242 -0.00181 0.01266 -0.00033 72 2PY 0.00715 -0.00179 0.00053 -0.00011 -0.00675 73 2PZ -0.00157 0.00115 -0.00049 0.00085 0.00127 74 3S 0.00576 -0.00210 0.00044 0.00080 -0.00300 75 3PX 0.00013 0.00187 -0.00094 0.00915 -0.00027 76 3PY 0.00405 -0.00080 0.00015 -0.00036 -0.00232 77 3PZ -0.00012 -0.00038 -0.00034 0.00060 0.00136 78 4XX -0.00009 -0.00003 -0.00002 -0.00002 0.00021 79 4YY -0.00008 0.00028 0.00003 -0.00005 -0.00029 80 4ZZ -0.00022 -0.00002 -0.00001 0.00002 0.00030 81 4XY 0.00000 0.00011 -0.00022 0.00048 -0.00005 82 4XZ 0.00001 0.00003 0.00004 0.00004 -0.00001 83 4YZ 0.00020 -0.00016 -0.00004 0.00010 0.00037 84 10 H 1S -0.00241 0.00104 -0.00016 -0.00020 0.00102 85 2S -0.00322 0.00229 -0.00005 -0.00050 -0.00007 86 11 C 1S 0.00124 -0.00555 -0.00037 0.00090 0.00437 87 2S -0.00245 0.01013 0.00085 -0.00178 -0.00853 88 2PX 0.00005 0.00241 -0.00436 0.01073 -0.00136 89 2PY -0.00942 0.00901 -0.00024 -0.00125 0.00315 90 2PZ 0.00166 -0.00269 -0.00127 0.00233 0.01115 91 3S -0.00639 0.01131 0.00011 -0.00158 -0.00712 92 3PX -0.00002 0.00181 -0.00226 0.00834 -0.00044 93 3PY -0.00177 0.00412 0.00014 -0.00064 -0.00067 94 3PZ 0.00158 -0.00187 -0.00020 0.00149 0.00394 95 4XX 0.00009 -0.00045 -0.00008 0.00003 0.00036 96 4YY 0.00073 -0.00035 0.00000 0.00002 0.00002 97 4ZZ -0.00070 0.00032 0.00005 0.00003 0.00022 98 4XY 0.00002 -0.00014 0.00001 -0.00064 -0.00003 99 4XZ 0.00008 -0.00003 0.00033 0.00028 0.00003 100 4YZ -0.00042 0.00029 0.00000 -0.00001 0.00035 101 12 H 1S -0.00443 0.00558 -0.00020 -0.00028 0.00395 102 2S -0.00409 0.00215 -0.00038 0.00034 0.00573 103 13 H 1S 0.01672 -0.00923 -0.00047 -0.00007 0.00120 104 2S 0.01576 -0.00780 -0.00028 -0.00029 0.00106 105 14 H 1S 0.00024 0.00030 -0.00013 0.00005 0.00017 106 2S 0.00102 -0.00049 -0.00004 -0.00013 0.00041 107 15 C 1S 0.00106 -0.00125 -0.00248 -0.00475 -0.00213 108 2S -0.00302 0.00111 0.00539 0.00962 0.00441 109 2PX -0.00405 0.00018 0.00471 0.00784 0.00518 110 2PY -0.00780 0.00289 -0.00359 0.00605 -0.00284 111 2PZ -0.00157 -0.00814 0.00619 0.00293 0.00383 112 3S -0.00466 0.00188 0.00534 0.01048 0.00372 113 3PX -0.00273 0.00077 0.00128 0.00333 0.00260 114 3PY -0.00222 0.00045 -0.00152 0.00329 -0.00072 115 3PZ -0.00109 -0.00292 0.00248 0.00110 0.00078 116 4XX -0.00023 -0.00043 -0.00029 -0.00030 0.00016 117 4YY 0.00084 -0.00029 0.00007 -0.00014 0.00015 118 4ZZ -0.00035 0.00067 -0.00018 -0.00001 -0.00053 119 4XY 0.00024 -0.00015 0.00013 0.00019 0.00017 120 4XZ -0.00015 0.00004 0.00035 0.00038 0.00014 121 4YZ 0.00031 -0.00048 0.00012 -0.00007 0.00011 122 16 H 1S -0.00286 0.00666 -0.00239 0.00289 -0.00225 123 2S -0.00254 0.00644 -0.00294 -0.00068 -0.00403 124 17 C 1S -0.00123 0.00034 -0.00077 -0.00028 -0.00068 125 2S 0.00275 -0.00058 0.00110 0.00054 0.00115 126 2PX 0.00100 -0.00007 0.00097 0.00171 0.00065 127 2PY 0.00701 -0.00275 0.00528 -0.00121 0.00443 128 2PZ 0.00063 -0.00009 0.00020 0.00153 0.00011 129 3S 0.00549 -0.00165 0.00166 0.00067 0.00172 130 3PX 0.00022 0.00063 0.00038 0.00100 0.00004 131 3PY 0.00432 -0.00186 0.00174 -0.00134 0.00173 132 3PZ -0.00020 0.00000 0.00078 0.00084 0.00025 133 4XX -0.00021 0.00009 -0.00024 0.00004 -0.00016 134 4YY 0.00013 -0.00004 0.00030 0.00024 0.00026 135 4ZZ -0.00016 0.00007 -0.00018 -0.00020 -0.00016 136 4XY -0.00016 -0.00001 0.00012 0.00016 0.00015 137 4XZ 0.00009 -0.00010 0.00008 0.00001 0.00005 138 4YZ -0.00013 -0.00020 0.00017 0.00004 0.00008 139 18 H 1S -0.00137 0.00014 -0.00065 -0.00044 -0.00049 140 2S -0.00227 -0.00011 -0.00016 -0.00078 -0.00034 141 19 C 1S 0.00019 -0.00028 0.00018 -0.00033 0.00021 142 2S -0.00059 0.00088 -0.00064 0.00111 -0.00041 143 2PX 0.00000 0.00153 -0.00044 0.00076 -0.00005 144 2PY 0.00059 0.00074 0.00050 0.00021 0.00014 145 2PZ 0.00067 -0.00049 0.00007 0.00063 0.00041 146 3S -0.00085 0.00127 -0.00070 0.00239 -0.00072 147 3PX -0.00015 0.00051 -0.00038 -0.00076 -0.00026 148 3PY -0.00014 0.00080 0.00001 0.00044 -0.00012 149 3PZ 0.00041 -0.00003 -0.00050 0.00056 -0.00012 150 4XX -0.00009 -0.00014 -0.00007 -0.00022 -0.00010 151 4YY 0.00010 0.00010 0.00006 -0.00003 0.00007 152 4ZZ 0.00002 -0.00001 0.00007 0.00017 0.00004 153 4XY 0.00002 -0.00007 -0.00002 -0.00010 -0.00001 154 4XZ -0.00003 -0.00002 0.00004 -0.00004 0.00000 155 4YZ -0.00011 -0.00004 -0.00013 -0.00003 -0.00006 156 20 H 1S 0.00023 0.00002 0.00017 0.00072 0.00024 157 2S 0.00037 -0.00064 0.00100 -0.00058 0.00091 158 21 H 1S -0.00047 -0.00069 -0.00029 -0.00077 -0.00041 159 2S -0.00027 -0.00099 -0.00046 -0.00223 -0.00049 160 22 O 1S 0.00003 -0.00013 0.00012 -0.00004 -0.00004 161 2S -0.00034 0.00035 -0.00030 0.00029 0.00001 162 2PX -0.00157 0.00141 -0.00152 0.00024 -0.00122 163 2PY -0.00189 0.00146 -0.00195 0.00074 -0.00113 164 2PZ 0.00111 0.00079 0.00025 -0.00041 0.00015 165 3S 0.00021 0.00065 -0.00013 0.00030 0.00046 166 3PX -0.00114 0.00104 -0.00105 0.00016 -0.00081 167 3PY -0.00171 0.00123 -0.00171 0.00075 -0.00092 168 3PZ 0.00080 0.00059 0.00012 -0.00055 0.00006 169 4XX -0.00008 0.00002 -0.00005 0.00004 -0.00007 170 4YY -0.00007 0.00007 -0.00006 0.00009 -0.00006 171 4ZZ -0.00006 -0.00002 0.00006 0.00000 -0.00001 172 4XY 0.00011 -0.00001 0.00002 -0.00005 0.00002 173 4XZ 0.00003 0.00002 0.00001 -0.00004 0.00000 174 4YZ -0.00007 0.00008 -0.00004 0.00005 -0.00003 175 23 O 1S -0.00001 0.00021 0.00009 0.00021 -0.00020 176 2S 0.00013 -0.00041 -0.00044 -0.00055 0.00018 177 2PX -0.00266 -0.00293 -0.00287 -0.00160 -0.00174 178 2PY -0.00032 -0.00008 -0.00048 -0.00025 0.00027 179 2PZ -0.00053 0.00037 -0.00202 -0.00183 -0.00061 180 3S 0.00056 -0.00070 -0.00110 -0.00230 0.00177 181 3PX -0.00184 -0.00144 -0.00250 -0.00176 -0.00099 182 3PY 0.00003 0.00010 -0.00008 -0.00054 0.00005 183 3PZ -0.00018 0.00023 -0.00178 -0.00165 -0.00081 184 4XX -0.00022 -0.00009 0.00015 0.00034 0.00000 185 4YY 0.00013 -0.00002 0.00000 0.00004 -0.00007 186 4ZZ -0.00002 0.00017 -0.00009 -0.00003 -0.00018 187 4XY -0.00003 0.00017 -0.00002 0.00012 -0.00004 188 4XZ 0.00001 -0.00014 0.00006 -0.00012 0.00001 189 4YZ 0.00012 -0.00006 0.00010 0.00000 0.00004 46 47 48 49 50 46 4 C 1S 2.05162 47 2S -0.05388 0.30549 48 2PX -0.00163 0.00272 0.39104 49 2PY -0.00158 -0.00032 0.00676 0.38161 50 2PZ 0.00044 0.00092 0.00910 -0.00309 0.40266 51 3S -0.19120 0.29144 -0.04321 0.00069 0.01656 52 3PX 0.00388 -0.00064 0.19177 0.00197 0.00404 53 3PY 0.00041 0.00419 0.00384 0.17519 0.00169 54 3PZ 0.00000 -0.00185 0.00147 -0.00053 0.18135 55 4XX -0.01656 -0.00284 0.00046 0.00905 0.01441 56 4YY -0.01540 -0.00530 -0.00045 -0.01588 0.00035 57 4ZZ -0.01750 -0.00068 0.00462 0.01054 -0.01673 58 4XY -0.00149 0.00305 0.01174 0.00083 0.00150 59 4XZ -0.00087 0.00227 0.01547 0.00085 0.00667 60 4YZ 0.00068 -0.00130 0.00126 -0.00087 0.01418 61 5 H 1S 0.00772 -0.01916 -0.01894 0.02786 -0.01359 62 2S 0.00991 -0.02152 -0.02504 0.05095 -0.03188 63 6 H 1S 0.00913 -0.02224 0.00286 0.02876 0.02030 64 2S 0.01119 -0.02415 0.01025 0.05380 0.03400 65 7 H 1S -0.05288 0.10362 0.20575 0.08756 0.14562 66 2S -0.00765 0.02488 0.18435 0.07300 0.12837 67 8 H 1S -0.05243 0.10074 0.02062 0.09021 -0.24999 68 2S -0.00578 0.01906 0.01961 0.07619 -0.22880 69 9 C 1S -0.00198 0.00378 -0.00417 -0.00394 0.00279 70 2S 0.00368 -0.00584 0.00559 0.00847 -0.00581 71 2PX 0.01520 -0.03518 0.04444 -0.00934 -0.04159 72 2PY 0.00141 -0.00397 0.00911 -0.00779 -0.00910 73 2PZ -0.00397 0.00570 -0.00467 -0.01912 0.00171 74 3S 0.00575 -0.01767 0.05046 0.01855 -0.01751 75 3PX 0.01162 -0.02665 0.03914 -0.00952 -0.03544 76 3PY 0.00115 -0.00601 0.01679 -0.00531 -0.01763 77 3PZ -0.00156 0.00483 -0.01800 -0.01345 -0.00068 78 4XX -0.00039 0.00075 -0.00057 -0.00046 0.00070 79 4YY -0.00017 0.00036 -0.00002 -0.00127 -0.00049 80 4ZZ 0.00010 -0.00015 0.00023 0.00160 0.00021 81 4XY 0.00025 -0.00071 -0.00018 -0.00129 -0.00022 82 4XZ 0.00016 -0.00023 0.00034 0.00002 -0.00068 83 4YZ -0.00009 0.00063 -0.00078 0.00025 0.00094 84 10 H 1S -0.00057 0.00050 -0.00129 -0.00136 0.00020 85 2S 0.00027 -0.00268 0.00643 -0.00076 -0.00693 86 11 C 1S -0.00296 0.00463 -0.00580 0.00096 0.00974 87 2S 0.00504 -0.01395 0.01526 -0.00386 -0.02590 88 2PX 0.00839 -0.02173 -0.00274 -0.00265 -0.00690 89 2PY 0.00231 -0.00487 0.00332 0.00132 -0.01011 90 2PZ -0.00809 0.02161 -0.02825 0.00305 0.02778 91 3S 0.00901 -0.00867 -0.00205 0.00844 -0.03471 92 3PX 0.00953 -0.02070 0.01105 -0.00673 -0.01282 93 3PY 0.00183 -0.00937 0.02263 0.00109 -0.02824 94 3PZ -0.00720 0.00952 -0.00417 -0.00670 0.02358 95 4XX -0.00088 0.00126 -0.00042 0.00001 0.00262 96 4YY 0.00032 -0.00110 0.00178 -0.00070 -0.00216 97 4ZZ -0.00071 0.00081 -0.00424 0.00124 0.00169 98 4XY -0.00095 0.00180 -0.00353 0.00188 0.00268 99 4XZ 0.00101 -0.00240 0.00638 -0.00108 -0.00442 100 4YZ -0.00038 0.00104 -0.00196 0.00110 0.00135 101 12 H 1S -0.00252 0.00744 -0.01641 0.00544 0.00707 102 2S -0.00330 0.01131 -0.02982 0.01106 0.02334 103 13 H 1S 0.00870 -0.01757 0.01979 -0.02651 -0.01147 104 2S 0.00871 -0.01694 0.03890 -0.05118 -0.01996 105 14 H 1S -0.00741 0.01402 -0.00439 -0.03487 0.00155 106 2S -0.00879 0.01749 -0.01915 -0.05701 0.00854 107 15 C 1S -0.00398 0.00635 -0.01429 0.00205 -0.00352 108 2S 0.00789 -0.01509 0.03400 -0.00608 0.00568 109 2PX 0.00793 -0.02159 0.02674 -0.00240 0.00407 110 2PY 0.00338 -0.00620 0.01554 -0.00377 0.00735 111 2PZ 0.00206 -0.00310 0.02250 0.00257 -0.01024 112 3S 0.01349 -0.02445 0.05960 -0.00212 0.04144 113 3PX 0.00463 -0.00418 0.00254 0.00641 -0.00022 114 3PY 0.00182 -0.00570 0.02206 -0.00034 0.01105 115 3PZ -0.00015 -0.00464 0.02101 0.01272 0.00129 116 4XX -0.00202 0.00417 -0.01146 0.00253 0.00158 117 4YY 0.00039 -0.00134 0.00287 -0.00107 -0.00061 118 4ZZ 0.00043 -0.00150 0.00403 -0.00088 -0.00048 119 4XY 0.00029 -0.00063 0.00143 -0.00002 -0.00007 120 4XZ 0.00081 -0.00163 0.00252 -0.00049 0.00082 121 4YZ -0.00015 0.00012 0.00077 -0.00089 -0.00080 122 16 H 1S 0.00365 -0.00775 0.01077 -0.00346 0.00750 123 2S 0.00035 -0.00364 0.00397 0.00562 -0.00706 124 17 C 1S -0.00206 0.00413 -0.00523 -0.00315 0.00329 125 2S 0.00398 -0.00777 0.00947 0.00547 -0.00387 126 2PX 0.00737 -0.01380 0.01796 0.01206 -0.00859 127 2PY 0.00205 -0.00543 0.01264 -0.00189 -0.00191 128 2PZ 0.00399 -0.00693 0.00745 0.00760 -0.00685 129 3S 0.00669 -0.01578 0.03107 0.01748 -0.03787 130 3PX 0.00474 -0.01172 0.01469 0.00599 -0.00767 131 3PY 0.00027 -0.00209 0.01292 0.00104 0.00107 132 3PZ 0.00343 -0.00406 0.00842 0.01545 -0.01198 133 4XX -0.00016 0.00013 -0.00023 0.00079 -0.00085 134 4YY -0.00002 0.00013 0.00074 -0.00145 0.00024 135 4ZZ -0.00030 0.00068 -0.00078 0.00041 0.00093 136 4XY -0.00007 -0.00016 0.00022 -0.00051 0.00018 137 4XZ 0.00045 -0.00066 0.00083 0.00091 -0.00018 138 4YZ 0.00013 -0.00019 0.00056 0.00097 0.00019 139 18 H 1S -0.00114 0.00266 -0.00367 0.00112 0.00441 140 2S -0.00195 0.00485 -0.00392 0.00778 0.00879 141 19 C 1S -0.00052 0.00072 -0.00144 0.00131 0.00051 142 2S 0.00136 -0.00242 0.00363 -0.00192 -0.00059 143 2PX 0.00225 -0.00370 0.00582 -0.00320 -0.00094 144 2PY 0.00296 -0.00392 0.01027 -0.00251 0.00051 145 2PZ 0.00020 -0.00122 -0.00145 0.00155 -0.00405 146 3S 0.00297 -0.00606 0.01234 -0.00922 -0.00583 147 3PX -0.00109 0.00229 -0.00183 -0.00280 0.00400 148 3PY 0.00153 -0.00321 0.00889 -0.00169 -0.00024 149 3PZ -0.00010 -0.00107 -0.00456 0.00206 -0.00318 150 4XX -0.00058 0.00128 -0.00218 0.00072 0.00074 151 4YY 0.00034 -0.00083 0.00116 -0.00021 0.00021 152 4ZZ 0.00025 -0.00035 0.00108 -0.00021 -0.00076 153 4XY -0.00009 0.00048 -0.00117 0.00039 0.00021 154 4XZ 0.00001 -0.00015 0.00023 0.00022 0.00019 155 4YZ -0.00028 0.00015 -0.00095 0.00034 0.00045 156 20 H 1S 0.00096 -0.00154 0.00307 -0.00051 -0.00322 157 2S -0.00023 0.00196 0.00214 0.00054 0.00208 158 21 H 1S -0.00239 0.00471 -0.00826 0.00239 0.00296 159 2S -0.00477 0.00933 -0.01719 0.00447 0.00725 160 22 O 1S -0.00034 0.00107 -0.00092 -0.00033 -0.00001 161 2S 0.00066 -0.00246 0.00332 0.00118 -0.00128 162 2PX -0.00264 0.00476 -0.00708 -0.00303 0.00154 163 2PY -0.00205 0.00060 -0.00401 -0.00302 0.00221 164 2PZ 0.00005 -0.00085 0.00180 -0.00230 0.00114 165 3S 0.00267 -0.00746 0.00513 0.00024 0.00503 166 3PX -0.00171 0.00274 -0.00504 -0.00449 0.00455 167 3PY -0.00124 0.00020 -0.00564 -0.00093 0.00160 168 3PZ -0.00067 0.00088 0.00002 -0.00240 0.00137 169 4XX -0.00005 0.00001 0.00003 0.00019 -0.00010 170 4YY -0.00011 0.00005 0.00025 -0.00012 -0.00056 171 4ZZ -0.00004 0.00003 0.00055 0.00030 -0.00037 172 4XY -0.00005 0.00008 -0.00024 -0.00002 0.00011 173 4XZ -0.00005 0.00012 0.00002 -0.00007 0.00010 174 4YZ 0.00005 -0.00013 0.00016 0.00009 0.00004 175 23 O 1S 0.00137 -0.00274 0.00779 -0.00235 0.00007 176 2S -0.00354 0.00601 -0.01625 0.00553 0.00247 177 2PX -0.01075 0.02496 -0.05079 0.01386 0.00979 178 2PY -0.00165 -0.00605 0.00115 0.00173 0.00298 179 2PZ -0.00163 -0.00160 -0.01185 0.00276 0.01271 180 3S -0.00475 0.01563 -0.05151 0.01240 -0.01110 181 3PX -0.00738 0.01982 -0.04450 0.00927 0.00260 182 3PY -0.00084 -0.00477 0.00458 -0.00069 0.00321 183 3PZ -0.00210 0.00024 -0.00985 0.00193 0.01204 184 4XX 0.00007 -0.00064 0.00230 -0.00024 0.00062 185 4YY -0.00018 -0.00023 0.00061 -0.00025 0.00065 186 4ZZ -0.00020 -0.00072 0.00096 0.00007 0.00106 187 4XY 0.00042 -0.00126 0.00218 -0.00069 -0.00018 188 4XZ -0.00001 -0.00008 0.00047 -0.00013 -0.00011 189 4YZ 0.00002 0.00013 0.00039 -0.00024 -0.00058 51 52 53 54 55 51 3S 0.33244 52 3PX -0.03405 0.10036 53 3PY 0.00364 0.00012 0.08717 54 3PZ 0.01088 -0.00277 0.00140 0.08588 55 4XX -0.00154 0.00077 0.00369 0.00600 0.00124 56 4YY -0.00469 -0.00041 -0.00626 0.00025 -0.00032 57 4ZZ -0.00046 0.00213 0.00423 -0.00719 -0.00033 58 4XY 0.00224 0.00597 0.00085 0.00055 0.00005 59 4XZ 0.00101 0.00738 0.00086 0.00278 0.00034 60 4YZ -0.00104 0.00053 -0.00044 0.00650 0.00048 61 5 H 1S -0.02440 -0.01584 0.01537 -0.00521 -0.00009 62 2S -0.02555 -0.01671 0.02008 -0.01329 0.00021 63 6 H 1S -0.03423 -0.00227 0.01486 0.01274 0.00158 64 2S -0.03354 0.00228 0.02069 0.01819 0.00322 65 7 H 1S 0.08304 0.10074 0.04324 0.06282 0.00724 66 2S 0.00207 0.09231 0.03422 0.05414 0.00747 67 8 H 1S 0.08679 0.00918 0.04043 -0.11242 -0.00791 68 2S 0.00557 0.00869 0.03153 -0.09966 -0.00755 69 9 C 1S 0.00659 -0.00285 -0.00240 -0.00044 0.00025 70 2S -0.01593 0.00403 0.00767 -0.00144 -0.00036 71 2PX -0.08158 0.02520 -0.02355 -0.01333 -0.00183 72 2PY -0.00663 0.01148 -0.00396 0.00022 -0.00180 73 2PZ 0.02250 -0.00103 -0.01885 0.00573 -0.00033 74 3S -0.04048 0.02683 0.01504 -0.00675 -0.00120 75 3PX -0.05995 0.02143 -0.01913 -0.01156 -0.00135 76 3PY -0.01232 0.01115 0.00020 -0.00652 -0.00186 77 3PZ 0.00956 -0.00803 -0.01000 0.00132 -0.00013 78 4XX 0.00129 -0.00043 -0.00019 0.00023 0.00003 79 4YY 0.00190 0.00008 -0.00156 -0.00013 -0.00004 80 4ZZ -0.00135 0.00006 0.00140 -0.00005 0.00007 81 4XY -0.00239 -0.00013 -0.00168 0.00041 -0.00009 82 4XZ -0.00041 0.00005 -0.00050 -0.00021 0.00002 83 4YZ 0.00111 -0.00112 0.00038 0.00021 0.00008 84 10 H 1S 0.00466 -0.00036 -0.00304 0.00157 0.00014 85 2S -0.00051 0.00493 -0.00301 -0.00191 -0.00041 86 11 C 1S 0.01221 -0.00581 0.00145 0.00942 0.00046 87 2S -0.01750 0.01141 -0.00750 -0.01450 -0.00165 88 2PX -0.06073 -0.00095 -0.02440 0.00681 -0.00182 89 2PY -0.00480 -0.00483 -0.00066 -0.01145 0.00037 90 2PZ 0.03197 -0.03093 0.01336 0.01193 0.00196 91 3S 0.01160 -0.00737 -0.00633 -0.01078 -0.00160 92 3PX -0.05246 0.00696 -0.02003 -0.00079 -0.00104 93 3PY -0.01870 0.01025 0.00228 -0.01477 -0.00151 94 3PZ 0.00523 -0.00326 0.00038 0.00707 0.00133 95 4XX 0.00185 -0.00048 0.00028 0.00139 0.00007 96 4YY -0.00248 0.00090 0.00032 -0.00097 -0.00019 97 4ZZ 0.00049 -0.00158 0.00002 -0.00001 0.00035 98 4XY 0.00398 -0.00191 0.00169 0.00107 0.00008 99 4XZ -0.00346 0.00347 -0.00058 -0.00220 -0.00002 100 4YZ 0.00184 -0.00200 0.00139 0.00032 0.00015 101 12 H 1S 0.01272 -0.01754 0.00750 -0.00192 0.00130 102 2S 0.01689 -0.02374 0.01094 0.00610 0.00250 103 13 H 1S -0.05351 0.01783 -0.00591 -0.00945 -0.00216 104 2S -0.04275 0.02220 -0.01395 -0.01140 -0.00400 105 14 H 1S 0.05156 -0.00378 -0.03505 0.00067 -0.00036 106 2S 0.05183 -0.00924 -0.04403 0.00217 -0.00044 107 15 C 1S 0.01875 -0.01462 0.00440 -0.00386 -0.00195 108 2S -0.03695 0.02778 -0.00814 0.00335 0.00391 109 2PX -0.03466 0.01941 -0.01563 -0.00858 0.00841 110 2PY -0.02090 0.01104 -0.00539 0.01276 0.00295 111 2PZ -0.01568 0.02686 0.00108 -0.01872 0.00478 112 3S -0.03840 0.03704 -0.01346 0.02039 0.00525 113 3PX -0.00063 -0.00194 -0.00105 0.00272 0.00279 114 3PY -0.01356 0.00959 0.00021 0.00910 0.00144 115 3PZ -0.00594 0.01390 0.00535 -0.00231 0.00209 116 4XX 0.00198 -0.00381 0.00123 -0.00057 0.00013 117 4YY -0.00066 0.00046 -0.00014 -0.00039 -0.00024 118 4ZZ 0.00033 0.00092 -0.00053 0.00131 -0.00011 119 4XY -0.00214 0.00132 -0.00066 -0.00053 0.00025 120 4XZ -0.00453 0.00285 -0.00145 -0.00153 0.00051 121 4YZ 0.00105 0.00041 -0.00005 -0.00071 0.00002 122 16 H 1S -0.00821 -0.00072 -0.00448 0.01678 -0.00075 123 2S 0.00607 -0.00740 0.00226 0.01124 -0.00208 124 17 C 1S 0.00650 -0.00083 -0.00192 0.00174 0.00013 125 2S -0.01232 0.00203 0.00176 -0.00079 -0.00038 126 2PX -0.04786 0.01474 0.00897 -0.00303 0.00043 127 2PY 0.00219 0.00401 0.00430 -0.00750 -0.00134 128 2PZ -0.02980 0.00599 0.00093 -0.00209 -0.00065 129 3S -0.02117 0.00770 0.01131 -0.01501 -0.00187 130 3PX -0.02083 0.00742 0.00338 -0.00302 0.00005 131 3PY 0.00552 0.00181 0.00603 -0.00164 -0.00092 132 3PZ -0.01317 0.00472 0.00681 -0.00480 0.00001 133 4XX -0.00054 0.00002 0.00047 0.00000 -0.00009 134 4YY 0.00030 0.00082 -0.00127 -0.00021 0.00004 135 4ZZ 0.00184 -0.00094 0.00055 0.00047 0.00007 136 4XY -0.00064 0.00038 -0.00010 -0.00047 0.00019 137 4XZ -0.00284 0.00083 0.00082 -0.00013 0.00001 138 4YZ -0.00050 0.00062 0.00082 -0.00026 0.00020 139 18 H 1S 0.01183 -0.00349 0.00166 0.00216 0.00108 140 2S 0.01493 -0.00299 0.00667 0.00267 0.00181 141 19 C 1S 0.00460 -0.00181 0.00192 -0.00055 -0.00008 142 2S -0.01048 0.00316 -0.00462 0.00159 0.00039 143 2PX -0.02316 0.00682 -0.00852 -0.00152 0.00079 144 2PY -0.01996 0.01106 -0.00174 0.00120 0.00062 145 2PZ -0.00560 0.00049 -0.00036 -0.00513 -0.00083 146 3S -0.01899 0.00789 -0.01007 -0.00050 0.00030 147 3PX 0.00244 -0.00140 -0.00175 0.00279 0.00033 148 3PY -0.00144 0.00246 -0.00187 0.00271 0.00021 149 3PZ 0.00375 -0.00524 0.00069 0.00129 -0.00088 150 4XX 0.00449 -0.00192 0.00121 0.00133 -0.00013 151 4YY 0.00020 -0.00010 -0.00003 0.00029 0.00010 152 4ZZ -0.00438 0.00212 -0.00083 -0.00169 0.00002 153 4XY 0.00015 -0.00051 0.00063 0.00101 -0.00006 154 4XZ 0.00099 -0.00026 0.00044 0.00014 0.00002 155 4YZ 0.00358 -0.00218 0.00030 0.00154 -0.00009 156 20 H 1S -0.01689 0.00701 -0.00361 -0.00655 -0.00002 157 2S -0.01646 0.01021 -0.00107 -0.00971 0.00060 158 21 H 1S 0.02148 -0.00840 0.00584 0.00565 -0.00052 159 2S 0.03708 -0.01593 0.00989 0.00945 -0.00081 160 22 O 1S -0.00077 0.00021 0.00029 0.00081 -0.00007 161 2S 0.00225 -0.00040 -0.00111 -0.00252 0.00026 162 2PX 0.01739 -0.00473 -0.00426 -0.00055 -0.00011 163 2PY 0.02330 -0.01471 -0.00937 0.00936 0.00008 164 2PZ 0.00693 -0.00033 0.00211 -0.00524 0.00011 165 3S -0.00139 -0.00012 0.00084 0.00040 0.00009 166 3PX 0.01023 -0.00241 -0.00354 -0.00002 0.00006 167 3PY 0.01709 -0.01217 -0.00628 0.00761 -0.00002 168 3PZ 0.01005 -0.00152 0.00131 -0.00324 0.00004 169 4XX 0.00047 -0.00021 0.00004 0.00019 0.00001 170 4YY 0.00041 -0.00021 -0.00067 0.00019 0.00000 171 4ZZ -0.00027 0.00058 0.00024 -0.00048 0.00007 172 4XY 0.00090 -0.00037 -0.00011 -0.00007 -0.00006 173 4XZ -0.00019 0.00011 0.00005 -0.00003 0.00000 174 4YZ 0.00000 -0.00003 0.00003 -0.00005 0.00004 175 23 O 1S -0.00639 0.00425 -0.00385 -0.00052 0.00040 176 2S 0.00804 -0.00593 0.00850 0.00259 -0.00069 177 2PX 0.06232 -0.03805 0.02074 0.03027 -0.00357 178 2PY 0.05491 -0.02518 0.00395 0.00855 -0.00035 179 2PZ 0.07305 -0.04254 0.00800 0.04269 -0.00039 180 3S 0.03424 -0.02995 0.01435 -0.00424 -0.00154 181 3PX 0.04947 -0.03358 0.01401 0.02075 -0.00261 182 3PY 0.03734 -0.01540 0.00145 0.00636 -0.00018 183 3PZ 0.05640 -0.03205 0.00727 0.03287 -0.00086 184 4XX -0.00030 0.00120 0.00016 0.00086 0.00012 185 4YY -0.00411 0.00181 -0.00062 -0.00026 0.00005 186 4ZZ -0.00062 0.00020 -0.00015 0.00069 0.00001 187 4XY -0.00185 0.00112 -0.00083 -0.00070 0.00016 188 4XZ 0.00134 -0.00028 0.00008 0.00015 0.00005 189 4YZ -0.00191 0.00128 -0.00024 -0.00157 -0.00004 56 57 58 59 60 56 4YY 0.00127 57 4ZZ -0.00042 0.00142 58 4XY -0.00021 0.00013 0.00084 59 4XZ -0.00002 -0.00026 0.00053 0.00094 60 4YZ 0.00012 -0.00060 0.00002 0.00024 0.00088 61 5 H 1S 0.00235 0.00067 -0.00646 -0.00147 -0.00486 62 2S -0.00083 0.00262 -0.00598 -0.00212 -0.00515 63 6 H 1S 0.00197 -0.00057 -0.00040 0.00015 0.00779 64 2S -0.00137 0.00023 -0.00003 0.00066 0.00754 65 7 H 1S -0.00537 -0.00151 0.00845 0.01163 0.00524 66 2S -0.00393 -0.00197 0.00729 0.01034 0.00528 67 8 H 1S -0.00568 0.01379 0.00121 -0.00280 -0.01005 68 2S -0.00420 0.01334 0.00040 -0.00389 -0.00941 69 9 C 1S -0.00018 -0.00020 0.00018 -0.00029 -0.00004 70 2S 0.00031 0.00018 -0.00071 0.00062 0.00048 71 2PX -0.00230 0.00487 0.00088 -0.00107 -0.00168 72 2PY 0.00130 -0.00059 -0.00062 0.00102 -0.00089 73 2PZ 0.00030 -0.00045 0.00055 -0.00008 -0.00080 74 3S 0.00099 0.00180 0.00044 0.00162 0.00085 75 3PX -0.00164 0.00368 0.00047 -0.00058 -0.00119 76 3PY 0.00130 0.00059 0.00036 0.00041 -0.00119 77 3PZ 0.00038 -0.00087 -0.00056 -0.00032 -0.00080 78 4XX 0.00003 -0.00009 0.00000 0.00002 -0.00004 79 4YY -0.00007 0.00007 -0.00005 -0.00008 0.00003 80 4ZZ -0.00003 0.00002 0.00016 0.00002 -0.00004 81 4XY -0.00010 0.00016 -0.00012 -0.00015 0.00004 82 4XZ -0.00005 0.00005 -0.00018 -0.00001 0.00009 83 4YZ 0.00010 -0.00025 -0.00019 0.00024 0.00010 84 10 H 1S -0.00036 0.00062 0.00084 -0.00067 -0.00022 85 2S -0.00064 0.00165 0.00172 -0.00124 -0.00098 86 11 C 1S 0.00026 -0.00197 -0.00018 0.00095 0.00030 87 2S -0.00107 0.00382 0.00066 -0.00238 -0.00093 88 2PX -0.00301 0.00449 -0.00169 -0.00349 0.00050 89 2PY -0.00133 0.00295 0.00136 -0.00248 -0.00017 90 2PZ 0.00270 -0.00695 -0.00225 0.00663 0.00103 91 3S -0.00239 0.00446 -0.00050 -0.00254 -0.00130 92 3PX -0.00193 0.00303 -0.00108 -0.00167 0.00021 93 3PY 0.00002 0.00276 0.00126 -0.00092 -0.00120 94 3PZ 0.00111 -0.00327 -0.00024 0.00261 0.00093 95 4XX 0.00006 -0.00021 0.00001 0.00013 0.00008 96 4YY 0.00028 -0.00004 -0.00013 0.00016 0.00001 97 4ZZ -0.00024 -0.00003 -0.00003 -0.00024 0.00001 98 4XY 0.00005 -0.00018 -0.00009 -0.00005 0.00011 99 4XZ 0.00006 0.00013 0.00016 0.00024 -0.00013 100 4YZ -0.00005 -0.00025 0.00003 0.00027 0.00000 101 12 H 1S 0.00012 -0.00163 -0.00040 0.00172 0.00018 102 2S -0.00013 -0.00299 -0.00086 0.00198 0.00080 103 13 H 1S 0.00626 -0.00137 -0.00476 -0.00005 0.00239 104 2S 0.00673 -0.00150 -0.00264 0.00126 0.00148 105 14 H 1S -0.00010 -0.00069 -0.00157 -0.00021 0.00089 106 2S 0.00045 -0.00184 -0.00214 -0.00074 0.00122 107 15 C 1S 0.00020 0.00025 -0.00045 -0.00119 -0.00006 108 2S -0.00073 -0.00097 0.00110 0.00299 0.00018 109 2PX -0.00302 -0.00380 0.00079 0.00371 -0.00053 110 2PY -0.00072 -0.00077 0.00048 0.00133 -0.00099 111 2PZ -0.00124 -0.00204 0.00093 0.00150 -0.00103 112 3S -0.00160 -0.00136 0.00172 0.00417 0.00227 113 3PX -0.00150 -0.00093 -0.00001 0.00142 -0.00019 114 3PY -0.00010 -0.00082 0.00075 0.00157 0.00000 115 3PZ -0.00084 -0.00024 0.00069 0.00093 0.00002 116 4XX -0.00014 -0.00019 -0.00031 -0.00039 -0.00002 117 4YY 0.00023 -0.00001 -0.00007 0.00009 0.00010 118 4ZZ 0.00000 0.00027 0.00017 -0.00002 -0.00003 119 4XY 0.00006 -0.00013 -0.00007 0.00015 0.00004 120 4XZ -0.00018 -0.00020 0.00008 0.00014 -0.00001 121 4YZ 0.00010 -0.00008 -0.00006 0.00001 0.00003 122 16 H 1S 0.00007 0.00132 0.00043 0.00036 0.00023 123 2S -0.00007 0.00265 0.00040 -0.00100 -0.00041 124 17 C 1S 0.00000 -0.00039 0.00019 -0.00015 0.00001 125 2S 0.00005 0.00092 -0.00067 0.00007 0.00003 126 2PX -0.00081 0.00087 -0.00041 0.00069 -0.00051 127 2PY 0.00131 -0.00044 0.00075 0.00082 0.00145 128 2PZ 0.00006 0.00093 -0.00051 -0.00039 -0.00031 129 3S 0.00030 0.00241 -0.00163 0.00059 -0.00178 130 3PX -0.00037 0.00088 0.00034 0.00028 -0.00024 131 3PY 0.00113 -0.00050 0.00061 0.00086 0.00116 132 3PZ -0.00042 0.00091 -0.00036 0.00021 -0.00068 133 4XX 0.00005 0.00003 0.00031 -0.00004 -0.00013 134 4YY -0.00002 -0.00003 -0.00006 0.00006 0.00007 135 4ZZ -0.00005 -0.00002 -0.00013 -0.00001 0.00005 136 4XY -0.00005 -0.00012 0.00011 0.00008 -0.00003 137 4XZ -0.00002 0.00002 -0.00006 0.00003 -0.00003 138 4YZ -0.00007 -0.00008 0.00009 0.00008 -0.00006 139 18 H 1S -0.00051 -0.00031 -0.00024 0.00026 -0.00012 140 2S -0.00065 -0.00076 0.00011 0.00066 0.00032 141 19 C 1S 0.00001 -0.00011 0.00004 -0.00008 0.00006 142 2S -0.00019 0.00026 -0.00004 0.00008 -0.00023 143 2PX -0.00028 -0.00003 -0.00001 0.00044 -0.00021 144 2PY 0.00038 0.00011 0.00051 0.00071 0.00004 145 2PZ -0.00024 0.00033 -0.00003 -0.00050 0.00003 146 3S -0.00029 0.00050 -0.00006 0.00018 -0.00036 147 3PX 0.00019 -0.00043 0.00001 0.00026 -0.00002 148 3PY 0.00007 0.00004 0.00050 0.00041 -0.00001 149 3PZ -0.00017 0.00080 -0.00006 -0.00072 0.00009 150 4XX 0.00009 0.00006 0.00001 -0.00012 0.00002 151 4YY -0.00005 -0.00004 0.00000 0.00010 0.00004 152 4ZZ -0.00003 -0.00003 0.00001 0.00003 -0.00005 153 4XY 0.00004 0.00006 -0.00008 -0.00006 0.00002 154 4XZ -0.00002 -0.00003 0.00000 0.00002 0.00001 155 4YZ 0.00000 0.00002 -0.00006 -0.00009 0.00004 156 20 H 1S -0.00019 -0.00006 0.00000 0.00001 -0.00018 157 2S 0.00006 -0.00116 0.00008 0.00060 -0.00013 158 21 H 1S 0.00034 0.00017 0.00001 -0.00046 0.00009 159 2S 0.00062 -0.00003 0.00003 -0.00067 0.00026 160 22 O 1S 0.00000 0.00001 -0.00027 -0.00003 -0.00002 161 2S -0.00004 0.00002 0.00067 0.00011 -0.00011 162 2PX 0.00042 0.00028 0.00148 -0.00044 -0.00049 163 2PY -0.00026 -0.00036 0.00003 -0.00043 -0.00024 164 2PZ -0.00019 0.00034 0.00033 0.00034 0.00014 165 3S 0.00011 -0.00003 0.00177 0.00011 0.00078 166 3PX 0.00032 -0.00006 0.00133 -0.00024 -0.00008 167 3PY -0.00033 -0.00008 0.00007 -0.00053 -0.00018 168 3PZ -0.00005 0.00020 0.00023 0.00021 0.00008 169 4XX -0.00002 0.00005 -0.00006 -0.00002 -0.00004 170 4YY -0.00002 0.00002 -0.00001 -0.00001 -0.00007 171 4ZZ -0.00005 -0.00002 0.00000 0.00006 -0.00006 172 4XY 0.00005 0.00001 0.00006 -0.00002 0.00001 173 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00001 174 4YZ -0.00004 0.00002 0.00002 0.00001 -0.00002 175 23 O 1S 0.00020 0.00008 0.00025 0.00028 -0.00006 176 2S -0.00021 0.00005 -0.00051 -0.00055 0.00023 177 2PX 0.00113 0.00198 -0.00132 -0.00321 0.00030 178 2PY -0.00089 -0.00091 -0.00003 -0.00016 0.00060 179 2PZ 0.00026 0.00069 -0.00069 -0.00071 0.00099 180 3S -0.00093 -0.00001 -0.00152 -0.00177 -0.00030 181 3PX 0.00067 0.00135 -0.00117 -0.00246 -0.00006 182 3PY -0.00050 -0.00069 0.00005 0.00005 0.00049 183 3PZ 0.00046 0.00065 -0.00054 -0.00071 0.00091 184 4XX 0.00001 -0.00001 0.00007 0.00011 0.00001 185 4YY 0.00007 0.00003 -0.00001 0.00002 0.00002 186 4ZZ 0.00000 0.00002 0.00001 0.00000 0.00005 187 4XY -0.00006 -0.00009 0.00005 0.00013 -0.00002 188 4XZ 0.00001 -0.00004 0.00001 0.00002 -0.00001 189 4YZ 0.00002 -0.00002 0.00001 0.00001 -0.00002 61 62 63 64 65 61 5 H 1S 0.21402 62 2S 0.16971 0.15290 63 6 H 1S -0.02451 -0.04693 0.21454 64 2S -0.05074 -0.05375 0.17424 0.16411 65 7 H 1S -0.02859 -0.03263 0.01561 0.02887 0.21402 66 2S -0.03263 -0.03423 0.03094 0.04331 0.16970 67 8 H 1S 0.01566 0.03101 -0.02650 -0.02826 -0.02451 68 2S 0.02894 0.04341 -0.02826 -0.02860 -0.05074 69 9 C 1S 0.00351 0.00387 -0.00787 -0.01052 -0.00054 70 2S -0.00961 -0.00936 0.01851 0.02757 0.00076 71 2PX -0.01692 0.00076 0.00614 0.03893 -0.00578 72 2PY 0.00404 -0.00171 -0.01297 -0.01826 -0.00308 73 2PZ 0.01205 0.02249 -0.02968 -0.05727 -0.00436 74 3S -0.01758 -0.01914 0.02692 0.03522 0.01676 75 3PX -0.00978 0.00583 0.00526 0.02688 -0.00382 76 3PY 0.00313 0.00127 -0.02116 -0.02699 -0.00279 77 3PZ 0.01203 0.01652 -0.01992 -0.03017 -0.01096 78 4XX 0.00118 0.00076 -0.00142 -0.00183 0.00011 79 4YY -0.00052 -0.00031 0.00035 0.00007 -0.00042 80 4ZZ -0.00068 -0.00014 -0.00049 -0.00064 0.00067 81 4XY -0.00001 0.00132 0.00107 0.00223 -0.00097 82 4XZ 0.00098 0.00179 0.00178 0.00181 -0.00033 83 4YZ -0.00070 -0.00134 0.00110 0.00259 0.00045 84 10 H 1S 0.00230 0.00992 -0.00684 -0.01872 -0.00089 85 2S 0.00486 0.01260 -0.01743 -0.03144 -0.00129 86 11 C 1S -0.00054 -0.00100 -0.00030 -0.00067 0.00350 87 2S 0.00076 0.00181 -0.00002 -0.00134 -0.00958 88 2PX -0.00582 0.01909 0.02262 0.05194 -0.01691 89 2PY 0.00309 0.00840 -0.00137 -0.00254 -0.00402 90 2PZ -0.00437 -0.00620 0.00062 0.00651 0.01202 91 3S 0.01676 0.01761 0.00889 0.01180 -0.01758 92 3PX -0.00384 0.01403 0.01846 0.03929 -0.00978 93 3PY 0.00280 0.00524 -0.01013 -0.01316 -0.00311 94 3PZ -0.01096 -0.01016 -0.00092 0.00032 0.01203 95 4XX 0.00011 -0.00005 -0.00024 -0.00044 0.00117 96 4YY -0.00043 -0.00072 0.00022 0.00020 -0.00051 97 4ZZ 0.00067 0.00102 0.00035 0.00044 -0.00068 98 4XY 0.00097 0.00024 0.00003 -0.00139 0.00000 99 4XZ -0.00033 -0.00028 0.00012 0.00007 0.00098 100 4YZ -0.00045 -0.00084 0.00131 0.00266 0.00070 101 12 H 1S -0.00090 -0.00111 0.00316 0.00762 0.00229 102 2S -0.00131 -0.00250 0.01061 0.01891 0.00485 103 13 H 1S -0.00595 -0.01181 -0.00631 -0.01340 -0.01326 104 2S -0.01476 -0.01965 -0.01598 -0.02351 -0.01064 105 14 H 1S -0.01324 -0.01294 -0.01084 -0.01009 -0.00596 106 2S -0.01062 -0.01047 -0.00888 -0.00876 -0.01478 107 15 C 1S 0.00060 0.00034 -0.00194 -0.00383 -0.00924 108 2S -0.00163 -0.00195 0.00284 0.00786 0.01998 109 2PX 0.00194 0.00643 0.00593 0.01415 0.02380 110 2PY -0.00333 -0.00370 0.00304 0.01015 0.01308 111 2PZ -0.00233 0.00041 0.00601 0.01281 0.01620 112 3S -0.00570 -0.00543 0.02581 0.03046 0.04327 113 3PX 0.00190 0.00549 0.00448 0.01042 0.00677 114 3PY -0.00677 -0.00618 0.00287 0.00796 0.01618 115 3PZ 0.00106 0.00192 0.01025 0.01146 0.01527 116 4XX 0.00026 0.00074 0.00106 0.00146 -0.00324 117 4YY 0.00017 0.00015 -0.00054 -0.00083 0.00014 118 4ZZ 0.00013 -0.00042 -0.00043 -0.00075 0.00092 119 4XY -0.00060 -0.00137 0.00047 0.00082 0.00089 120 4XZ 0.00007 0.00019 0.00016 0.00030 0.00176 121 4YZ -0.00089 -0.00123 0.00015 0.00065 0.00004 122 16 H 1S 0.00190 0.00037 -0.00279 -0.00495 0.00297 123 2S 0.00769 0.00629 -0.00537 -0.01164 -0.00483 124 17 C 1S -0.00924 -0.01157 0.00553 0.00248 0.00060 125 2S 0.01998 0.02846 -0.01140 -0.00752 -0.00162 126 2PX 0.02380 0.05146 -0.01706 -0.01921 0.00195 127 2PY -0.01309 -0.01869 0.00659 -0.00284 0.00333 128 2PZ 0.01621 0.02744 -0.00092 -0.01875 -0.00233 129 3S 0.04326 0.05219 -0.03434 -0.02448 -0.00568 130 3PX 0.00678 0.01467 -0.00255 -0.00198 0.00190 131 3PY -0.01619 -0.02029 0.00833 0.00402 0.00676 132 3PZ 0.01526 0.01783 -0.00074 -0.00496 0.00106 133 4XX -0.00324 -0.00332 -0.00008 -0.00224 0.00025 134 4YY 0.00014 0.00025 -0.00027 -0.00014 0.00017 135 4ZZ 0.00092 0.00019 0.00066 0.00270 0.00013 136 4XY -0.00089 -0.00154 0.00064 0.00085 0.00060 137 4XZ 0.00176 0.00351 -0.00138 -0.00167 0.00007 138 4YZ -0.00004 -0.00008 -0.00001 0.00088 0.00089 139 18 H 1S 0.00296 -0.00075 -0.00213 0.01543 0.00191 140 2S -0.00484 -0.01330 0.01227 0.02885 0.00767 141 19 C 1S -0.00005 -0.00054 -0.00004 -0.00153 -0.00005 142 2S 0.00057 0.00219 -0.00006 0.00402 0.00057 143 2PX 0.00199 0.00793 -0.00158 0.00275 0.00200 144 2PY -0.00483 -0.00643 0.00204 -0.00176 0.00483 145 2PZ -0.00304 0.00034 0.00292 0.00126 -0.00303 146 3S 0.00042 0.00432 0.00103 0.00764 0.00043 147 3PX 0.00110 0.00023 -0.00283 -0.00233 0.00109 148 3PY -0.00395 -0.00499 0.00036 -0.00284 0.00396 149 3PZ -0.00452 -0.00449 0.00354 0.00649 -0.00451 150 4XX -0.00055 -0.00203 0.00023 0.00016 -0.00055 151 4YY 0.00051 0.00084 -0.00042 -0.00004 0.00051 152 4ZZ 0.00020 0.00119 0.00014 -0.00043 0.00020 153 4XY 0.00059 0.00123 -0.00015 -0.00050 -0.00059 154 4XZ 0.00021 0.00009 -0.00009 -0.00020 0.00021 155 4YZ 0.00046 0.00097 -0.00003 -0.00053 -0.00046 156 20 H 1S 0.00001 0.00460 0.00093 -0.00104 0.00001 157 2S 0.00382 0.00824 -0.00314 -0.01190 0.00380 158 21 H 1S -0.00224 -0.00880 0.00082 0.00013 -0.00224 159 2S -0.00365 -0.01398 -0.00017 -0.00227 -0.00366 160 22 O 1S 0.00295 0.00356 -0.00117 0.00108 -0.00091 161 2S -0.00528 -0.00732 0.00117 -0.00333 0.00248 162 2PX -0.02035 -0.04533 0.00800 0.01216 0.00082 163 2PY -0.00097 -0.00280 0.00170 0.00242 -0.00102 164 2PZ -0.00432 -0.01731 -0.00314 0.01713 0.00152 165 3S -0.02317 -0.02383 0.01204 0.00122 0.00544 166 3PX -0.01935 -0.03634 0.00854 0.01183 0.00181 167 3PY -0.00224 -0.00291 0.00234 0.00251 -0.00193 168 3PZ -0.00362 -0.01556 -0.00303 0.01170 0.00096 169 4XX 0.00127 0.00106 -0.00053 -0.00023 -0.00015 170 4YY 0.00032 0.00041 -0.00061 -0.00030 -0.00009 171 4ZZ 0.00051 0.00045 -0.00064 0.00001 0.00032 172 4XY -0.00088 -0.00192 0.00047 0.00034 -0.00002 173 4XZ 0.00022 0.00014 -0.00004 -0.00013 0.00002 174 4YZ 0.00000 -0.00030 -0.00017 0.00065 0.00017 175 23 O 1S -0.00091 -0.00217 0.00017 -0.00006 0.00295 176 2S 0.00248 0.00556 0.00059 0.00110 -0.00528 177 2PX 0.00082 -0.00006 0.00118 0.00201 -0.02036 178 2PY 0.00102 -0.00026 0.00070 -0.00392 0.00098 179 2PZ 0.00151 -0.00055 -0.00075 -0.00078 -0.00431 180 3S 0.00544 0.01120 -0.00451 -0.00138 -0.02318 181 3PX 0.00181 0.00199 -0.00230 -0.00189 -0.01936 182 3PY 0.00193 0.00065 -0.00010 -0.00454 0.00224 183 3PZ 0.00095 -0.00150 -0.00059 -0.00118 -0.00361 184 4XX -0.00015 -0.00042 0.00023 0.00047 0.00127 185 4YY -0.00009 -0.00002 0.00042 0.00069 0.00032 186 4ZZ 0.00032 0.00036 0.00022 -0.00019 0.00051 187 4XY 0.00002 0.00007 0.00002 0.00007 0.00088 188 4XZ 0.00003 -0.00011 -0.00005 -0.00007 0.00022 189 4YZ -0.00017 -0.00024 -0.00004 -0.00023 0.00000 66 67 68 69 70 66 2S 0.15287 67 8 H 1S -0.04693 0.21454 68 2S -0.05375 0.17425 0.16413 69 9 C 1S -0.00100 -0.00029 -0.00067 2.05407 70 2S 0.00180 -0.00002 -0.00135 -0.06258 0.32533 71 2PX 0.01909 0.02259 0.05188 -0.00039 -0.00018 72 2PY -0.00839 0.00137 0.00254 -0.00233 0.00356 73 2PZ -0.00618 0.00062 0.00651 -0.00374 -0.00142 74 3S 0.01759 0.00889 0.01181 -0.17032 0.26247 75 3PX 0.01402 0.01845 0.03926 -0.00019 -0.00020 76 3PY -0.00522 0.01014 0.01317 0.00358 -0.02220 77 3PZ -0.01016 -0.00093 0.00031 0.00223 0.00725 78 4XX -0.00005 -0.00024 -0.00044 -0.01081 -0.01591 79 4YY -0.00072 0.00022 0.00020 -0.01783 -0.00078 80 4ZZ 0.00102 0.00034 0.00043 -0.01848 -0.00004 81 4XY -0.00024 -0.00003 0.00139 -0.00021 0.00040 82 4XZ -0.00028 0.00012 0.00007 0.00070 -0.00152 83 4YZ 0.00083 -0.00131 -0.00266 0.00274 -0.00537 84 10 H 1S -0.00109 0.00316 0.00762 -0.06286 0.11810 85 2S -0.00247 0.01061 0.01891 -0.01593 0.03044 86 11 C 1S 0.00386 -0.00787 -0.01053 0.02014 -0.03911 87 2S -0.00933 0.01851 0.02757 -0.03911 0.06663 88 2PX 0.00074 0.00614 0.03891 -0.00089 0.00030 89 2PY 0.00172 0.01297 0.01825 0.08535 -0.17058 90 2PZ 0.02243 -0.02968 -0.05729 -0.00202 0.01026 91 3S -0.01915 0.02691 0.03522 -0.00259 0.02955 92 3PX 0.00581 0.00526 0.02686 0.00014 0.00026 93 3PY -0.00124 0.02117 0.02699 0.01201 -0.04181 94 3PZ 0.01652 -0.01992 -0.03018 -0.00194 -0.00011 95 4XX 0.00076 -0.00142 -0.00183 0.00245 -0.00493 96 4YY -0.00030 0.00035 0.00007 -0.00572 0.01025 97 4ZZ -0.00014 -0.00049 -0.00064 0.00371 -0.00817 98 4XY -0.00132 -0.00107 -0.00222 -0.00001 0.00008 99 4XZ 0.00179 0.00177 0.00180 -0.00019 0.00039 100 4YZ 0.00133 -0.00110 -0.00259 0.00034 0.00004 101 12 H 1S 0.00991 -0.00685 -0.01873 0.01309 -0.02606 102 2S 0.01257 -0.01744 -0.03146 0.01516 -0.02458 103 13 H 1S -0.01297 -0.01082 -0.01005 -0.00771 0.01671 104 2S -0.01049 -0.00886 -0.00872 -0.01005 0.02234 105 14 H 1S -0.01183 -0.00630 -0.01338 0.00942 -0.01912 106 2S -0.01967 -0.01596 -0.02349 0.00983 -0.01979 107 15 C 1S -0.01156 0.00554 0.00250 -0.00172 0.00380 108 2S 0.02845 -0.01143 -0.00756 0.00371 -0.00528 109 2PX 0.05145 -0.01708 -0.01926 0.00304 -0.00425 110 2PY 0.01867 -0.00660 0.00283 -0.00386 0.00703 111 2PZ 0.02742 -0.00093 -0.01878 0.00373 -0.00580 112 3S 0.05217 -0.03437 -0.02451 0.00517 -0.01733 113 3PX 0.01466 -0.00254 -0.00197 0.00180 -0.00178 114 3PY 0.02027 -0.00835 -0.00404 -0.00241 0.00773 115 3PZ 0.01783 -0.00076 -0.00498 0.00014 -0.00474 116 4XX -0.00332 -0.00008 -0.00224 0.00017 -0.00006 117 4YY 0.00025 -0.00028 -0.00014 -0.00015 0.00032 118 4ZZ 0.00019 0.00066 0.00270 -0.00005 -0.00006 119 4XY 0.00154 -0.00064 -0.00085 -0.00028 0.00069 120 4XZ 0.00351 -0.00138 -0.00167 0.00042 -0.00085 121 4YZ 0.00008 0.00001 -0.00088 -0.00008 0.00066 122 16 H 1S -0.00075 -0.00214 0.01544 -0.00065 -0.00040 123 2S -0.01329 0.01226 0.02887 -0.00074 -0.00260 124 17 C 1S 0.00033 -0.00194 -0.00383 -0.00267 0.00406 125 2S -0.00194 0.00284 0.00787 0.00434 -0.01359 126 2PX 0.00646 0.00593 0.01415 0.00695 -0.01557 127 2PY 0.00371 -0.00305 -0.01016 -0.00054 0.00403 128 2PZ 0.00040 0.00602 0.01282 0.00983 -0.02513 129 3S -0.00542 0.02580 0.03048 0.01054 -0.00843 130 3PX 0.00549 0.00449 0.01042 0.00496 -0.01420 131 3PY 0.00618 -0.00288 -0.00796 -0.00112 0.00773 132 3PZ 0.00191 0.01026 0.01147 0.00913 -0.01020 133 4XX 0.00074 0.00106 0.00146 0.00062 -0.00154 134 4YY 0.00015 -0.00054 -0.00083 0.00018 -0.00100 135 4ZZ -0.00042 -0.00043 -0.00075 -0.00219 0.00370 136 4XY 0.00136 -0.00047 -0.00082 -0.00028 0.00077 137 4XZ 0.00019 0.00015 0.00030 -0.00038 0.00137 138 4YZ 0.00123 -0.00015 -0.00065 -0.00032 0.00097 139 18 H 1S 0.00038 -0.00280 -0.00495 -0.00707 0.01480 140 2S 0.00627 -0.00537 -0.01164 -0.00919 0.02213 141 19 C 1S -0.00053 -0.00004 -0.00153 -0.00059 0.00151 142 2S 0.00219 -0.00006 0.00401 0.00079 -0.00392 143 2PX 0.00793 -0.00158 0.00275 0.00040 -0.00336 144 2PY 0.00643 -0.00204 0.00175 0.00036 0.00116 145 2PZ 0.00034 0.00292 0.00124 0.00332 -0.00756 146 3S 0.00432 0.00103 0.00763 0.00173 -0.00157 147 3PX 0.00022 -0.00282 -0.00233 0.00182 -0.00003 148 3PY 0.00499 -0.00037 0.00283 0.00084 -0.00116 149 3PZ -0.00448 0.00353 0.00648 0.00072 -0.00384 150 4XX -0.00203 0.00024 0.00017 -0.00043 0.00014 151 4YY 0.00084 -0.00042 -0.00004 -0.00018 0.00021 152 4ZZ 0.00119 0.00014 -0.00043 0.00028 -0.00010 153 4XY -0.00122 0.00015 0.00050 -0.00003 0.00050 154 4XZ 0.00009 -0.00009 -0.00020 -0.00026 0.00021 155 4YZ -0.00097 0.00003 0.00053 0.00008 0.00028 156 20 H 1S 0.00460 0.00094 -0.00105 0.00162 -0.00405 157 2S 0.00823 -0.00314 -0.01190 0.00376 -0.00301 158 21 H 1S -0.00881 0.00083 0.00013 -0.00069 0.00112 159 2S -0.01399 -0.00016 -0.00226 -0.00045 0.00124 160 22 O 1S -0.00217 0.00017 -0.00005 -0.00059 0.00169 161 2S 0.00556 0.00058 0.00109 0.00159 -0.00251 162 2PX -0.00009 0.00118 0.00200 0.00294 -0.01631 163 2PY 0.00025 -0.00070 0.00393 0.00120 -0.00247 164 2PZ -0.00055 -0.00076 -0.00077 -0.00138 -0.01408 165 3S 0.01121 -0.00451 -0.00140 0.00028 -0.01042 166 3PX 0.00198 -0.00229 -0.00190 0.00122 -0.01248 167 3PY -0.00066 0.00011 0.00455 0.00088 -0.00383 168 3PZ -0.00149 -0.00060 -0.00118 -0.00175 -0.00841 169 4XX -0.00042 0.00023 0.00047 0.00013 -0.00025 170 4YY -0.00003 0.00042 0.00069 -0.00001 0.00041 171 4ZZ 0.00036 0.00022 -0.00019 -0.00032 0.00145 172 4XY -0.00007 -0.00002 -0.00007 0.00013 -0.00076 173 4XZ -0.00011 -0.00005 -0.00007 -0.00013 -0.00011 174 4YZ 0.00024 0.00004 0.00023 -0.00003 -0.00072 175 23 O 1S 0.00356 -0.00117 0.00108 0.00029 -0.00016 176 2S -0.00732 0.00117 -0.00333 -0.00034 0.00073 177 2PX -0.04534 0.00803 0.01219 -0.00093 0.00237 178 2PY 0.00281 -0.00171 -0.00243 0.00058 -0.00065 179 2PZ -0.01730 -0.00314 0.01716 -0.00134 0.00377 180 3S -0.02384 0.01208 0.00125 -0.00251 0.00098 181 3PX -0.03635 0.00857 0.01186 -0.00088 0.00257 182 3PY 0.00292 -0.00234 -0.00251 0.00152 -0.00077 183 3PZ -0.01555 -0.00303 0.01173 -0.00196 0.00378 184 4XX 0.00106 -0.00054 -0.00023 0.00030 0.00025 185 4YY 0.00041 -0.00061 -0.00030 0.00003 0.00026 186 4ZZ 0.00045 -0.00064 0.00001 0.00024 0.00017 187 4XY 0.00192 -0.00047 -0.00034 -0.00001 0.00010 188 4XZ 0.00014 -0.00004 -0.00013 0.00000 0.00008 189 4YZ 0.00030 0.00017 -0.00065 0.00014 -0.00001 71 72 73 74 75 71 2PX 0.34011 72 2PY 0.00097 0.42552 73 2PZ -0.00679 -0.00758 0.40425 74 3S 0.01051 -0.01759 0.01603 0.26395 75 3PX 0.23289 -0.00112 0.00915 0.00570 0.16271 76 3PY -0.00220 0.13241 0.01769 -0.01224 -0.00172 77 3PZ 0.00496 0.00651 0.13446 -0.00333 0.00925 78 4XX -0.00021 -0.00009 -0.00046 -0.01189 -0.00028 79 4YY -0.00053 0.01043 0.00499 -0.00158 -0.00017 80 4ZZ -0.00025 -0.01751 -0.00144 0.00171 0.00005 81 4XY 0.01293 -0.00044 0.00253 0.00066 0.00930 82 4XZ -0.00123 0.00175 -0.00020 -0.00154 -0.00021 83 4YZ 0.00266 0.00461 -0.01771 -0.00716 0.00111 84 10 H 1S -0.01961 -0.15522 0.21320 0.11663 -0.00528 85 2S -0.01758 -0.13000 0.19312 0.04574 -0.00450 86 11 C 1S -0.00091 -0.08535 -0.00202 -0.00260 0.00013 87 2S 0.00034 0.17057 0.01025 0.02956 0.00028 88 2PX 0.31817 -0.00162 0.02255 0.00713 0.22192 89 2PY 0.00150 -0.31133 -0.01184 -0.13424 0.00238 90 2PZ 0.02258 0.01187 0.02990 -0.01352 0.01453 91 3S 0.00709 0.13424 -0.01353 -0.01859 0.00590 92 3PX 0.22192 -0.00244 0.01451 0.00594 0.15581 93 3PY 0.00313 -0.08645 0.00478 -0.02066 0.00314 94 3PZ 0.01601 0.01892 0.02697 -0.00527 0.01072 95 4XX -0.00074 -0.00691 0.00134 -0.00301 -0.00051 96 4YY 0.00006 0.00479 -0.00099 0.00965 -0.00003 97 4ZZ -0.00016 -0.01213 0.00032 -0.00797 -0.00005 98 4XY -0.01466 -0.00002 -0.00001 -0.00039 -0.01014 99 4XZ 0.00092 0.00053 0.00004 0.00099 0.00100 100 4YZ -0.00013 0.00082 -0.01452 -0.00316 -0.00069 101 12 H 1S 0.00032 -0.04355 -0.02036 -0.04564 -0.00126 102 2S 0.00193 -0.07816 -0.05434 -0.04136 -0.00120 103 13 H 1S 0.00119 0.02933 -0.00105 0.05170 0.00095 104 2S 0.00030 0.05317 -0.01017 0.04737 0.00008 105 14 H 1S -0.00178 0.03352 0.02073 -0.06063 -0.00148 106 2S -0.00594 0.06089 0.03617 -0.05774 -0.00426 107 15 C 1S -0.01236 0.00136 -0.00605 0.00480 -0.00915 108 2S 0.03260 -0.00432 0.00969 -0.01755 0.02352 109 2PX 0.03901 -0.00981 0.00713 -0.02476 0.03152 110 2PY 0.01080 -0.00983 -0.01727 0.02561 0.01173 111 2PZ 0.04338 -0.01043 0.00994 -0.02215 0.03602 112 3S 0.05033 -0.00335 0.03972 -0.03810 0.03655 113 3PX 0.02562 -0.01380 -0.00032 -0.01452 0.01969 114 3PY 0.01904 -0.00444 -0.01561 0.02109 0.01569 115 3PZ 0.01340 -0.00083 0.01357 -0.00755 0.01299 116 4XX 0.00097 -0.00108 -0.00012 -0.00025 0.00030 117 4YY 0.00204 0.00156 0.00105 0.00102 0.00151 118 4ZZ -0.00385 -0.00126 -0.00130 0.00104 -0.00260 119 4XY 0.00096 0.00046 -0.00059 0.00084 0.00047 120 4XZ 0.00029 -0.00149 0.00012 -0.00134 0.00033 121 4YZ 0.00185 -0.00032 -0.00055 0.00116 0.00112 122 16 H 1S -0.01865 -0.00038 -0.00337 0.00826 -0.01346 123 2S -0.04167 -0.00069 -0.00029 0.00900 -0.02808 124 17 C 1S -0.00403 -0.00184 -0.00825 0.00380 -0.00633 125 2S 0.01183 0.00478 0.02691 -0.00140 0.01595 126 2PX 0.00296 0.00470 0.03229 -0.01484 0.01365 127 2PY -0.00008 0.00431 -0.00166 -0.01692 -0.00632 128 2PZ -0.00311 0.00907 0.03340 -0.03822 0.01050 129 3S 0.03934 0.00171 0.02758 0.01988 0.03537 130 3PX 0.01510 -0.00528 0.03864 0.00750 0.01272 131 3PY -0.01191 -0.00065 -0.02035 0.00703 -0.01149 132 3PZ 0.00086 0.00621 0.00532 -0.01088 0.00482 133 4XX 0.00156 0.00036 0.00397 -0.00351 0.00163 134 4YY 0.00249 0.00155 0.00325 -0.00304 0.00144 135 4ZZ -0.00302 -0.00362 -0.00926 0.00661 -0.00295 136 4XY 0.00140 -0.00133 -0.00222 -0.00004 0.00059 137 4XZ -0.00158 -0.00203 -0.00406 -0.00217 -0.00006 138 4YZ 0.00080 -0.00075 -0.00138 0.00166 0.00055 139 18 H 1S 0.00156 -0.01269 -0.02993 0.03735 -0.00347 140 2S -0.01448 -0.01880 -0.06108 0.04312 -0.01788 141 19 C 1S -0.00732 0.00129 0.00046 -0.00014 -0.00520 142 2S 0.01954 -0.00391 -0.00104 0.00533 0.01367 143 2PX 0.01097 -0.00426 -0.00344 0.00935 0.00878 144 2PY 0.00244 0.00042 0.00250 -0.01821 0.00327 145 2PZ 0.02790 -0.00132 0.00071 -0.01378 0.01916 146 3S 0.03719 -0.00044 -0.00552 0.00644 0.02755 147 3PX -0.02122 0.00272 -0.00294 0.00716 -0.01512 148 3PY 0.00086 0.00140 0.00282 -0.01088 0.00248 149 3PZ 0.03615 0.00171 -0.00063 0.00086 0.02256 150 4XX -0.00259 0.00049 0.00031 0.00132 -0.00223 151 4YY -0.00064 0.00002 -0.00042 0.00088 -0.00074 152 4ZZ 0.00149 -0.00042 -0.00026 -0.00240 0.00175 153 4XY -0.00042 -0.00007 -0.00033 -0.00284 0.00032 154 4XZ -0.00161 -0.00005 -0.00037 -0.00020 -0.00119 155 4YZ -0.00065 -0.00001 0.00004 -0.00181 0.00031 156 20 H 1S 0.01180 -0.00255 -0.00009 -0.01025 0.01021 157 2S -0.03335 -0.00578 0.00416 -0.02087 -0.01892 158 21 H 1S -0.00985 0.00236 0.00185 0.00248 -0.00885 159 2S -0.03148 0.00597 0.00121 0.00617 -0.02597 160 22 O 1S -0.00313 -0.00101 -0.00317 0.00692 -0.00087 161 2S 0.00698 0.00423 0.00410 -0.01432 0.00235 162 2PX 0.01821 0.00481 0.01659 0.03309 0.00147 163 2PY 0.00207 -0.00322 0.00462 0.01675 0.00816 164 2PZ 0.01086 0.00337 0.00020 0.07784 -0.01508 165 3S 0.01885 -0.00297 0.02779 -0.02652 0.00792 166 3PX 0.01195 0.00065 0.01577 0.02886 -0.00125 167 3PY 0.01051 -0.00328 0.00929 0.00796 0.01225 168 3PZ 0.00574 0.00276 -0.00225 0.05540 -0.01297 169 4XX -0.00034 0.00095 0.00023 0.00065 -0.00003 170 4YY 0.00126 0.00081 -0.00044 0.00073 0.00133 171 4ZZ -0.00103 0.00005 -0.00284 0.00153 -0.00091 172 4XY 0.00047 0.00032 0.00107 0.00112 -0.00004 173 4XZ -0.00169 -0.00002 0.00017 0.00088 -0.00132 174 4YZ 0.00100 -0.00005 0.00002 0.00286 0.00000 175 23 O 1S -0.00138 0.00030 0.00028 -0.00364 -0.00020 176 2S 0.00209 0.00179 -0.00066 0.01033 -0.00019 177 2PX 0.00083 -0.00190 -0.00157 -0.00350 0.00314 178 2PY -0.00643 0.00425 0.00365 -0.00291 -0.00258 179 2PZ 0.00206 -0.00071 0.00090 -0.02276 0.00688 180 3S 0.01356 -0.01018 -0.00563 0.00873 0.00449 181 3PX -0.00143 -0.00415 -0.00405 -0.00686 0.00112 182 3PY -0.01462 0.00535 0.00250 -0.00420 -0.00817 183 3PZ -0.00375 0.00051 -0.00015 -0.01259 0.00052 184 4XX 0.00065 0.00060 -0.00011 0.00011 0.00066 185 4YY 0.00113 0.00094 0.00009 0.00093 0.00076 186 4ZZ -0.00222 0.00098 -0.00039 -0.00015 -0.00133 187 4XY 0.00004 -0.00003 -0.00018 0.00090 0.00005 188 4XZ -0.00098 -0.00011 -0.00013 -0.00049 -0.00049 189 4YZ -0.00075 0.00029 0.00008 0.00053 -0.00073 76 77 78 79 80 76 3PY 0.05350 77 3PZ 0.00718 0.05308 78 4XX 0.00112 -0.00046 0.00092 79 4YY 0.00252 0.00168 0.00009 0.00082 80 4ZZ -0.00459 -0.00036 0.00011 -0.00047 0.00120 81 4XY -0.00023 0.00125 -0.00006 0.00000 0.00002 82 4XZ 0.00042 0.00003 0.00003 0.00007 -0.00007 83 4YZ 0.00024 -0.00506 0.00033 -0.00002 -0.00016 84 10 H 1S -0.04364 0.06875 -0.00603 -0.00130 0.00630 85 2S -0.02688 0.05897 -0.00215 -0.00108 0.00550 86 11 C 1S -0.01201 -0.00193 0.00245 -0.00572 0.00371 87 2S 0.04182 -0.00011 -0.00493 0.01025 -0.00817 88 2PX -0.00314 0.01594 -0.00073 0.00005 -0.00016 89 2PY -0.08645 -0.01891 0.00691 -0.00479 0.01213 90 2PZ -0.00477 0.02698 0.00134 -0.00099 0.00032 91 3S 0.02067 -0.00527 -0.00301 0.00965 -0.00797 92 3PX -0.00313 0.01067 -0.00050 -0.00004 -0.00004 93 3PY -0.01558 -0.00548 0.00146 -0.00156 0.00418 94 3PZ 0.00547 0.01499 0.00055 0.00014 -0.00022 95 4XX -0.00146 0.00055 0.00032 -0.00041 0.00033 96 4YY 0.00156 0.00014 -0.00041 -0.00005 -0.00010 97 4ZZ -0.00418 -0.00022 0.00033 -0.00010 0.00045 98 4XY 0.00014 -0.00030 0.00000 0.00002 0.00001 99 4XZ 0.00032 -0.00005 -0.00001 -0.00003 0.00000 100 4YZ -0.00163 -0.00420 0.00006 -0.00010 0.00005 101 12 H 1S -0.02308 -0.00430 0.00119 0.00117 0.00166 102 2S -0.03654 -0.01392 0.00164 -0.00171 0.00329 103 13 H 1S 0.03007 0.00047 -0.00013 -0.00110 -0.00082 104 2S 0.03747 0.00030 -0.00031 -0.00101 -0.00126 105 14 H 1S -0.00104 0.01659 0.00027 0.00662 -0.00361 106 2S 0.00563 0.02118 0.00062 0.00681 -0.00586 107 15 C 1S 0.00102 -0.00404 -0.00013 -0.00003 0.00028 108 2S -0.00822 0.00974 0.00049 0.00026 -0.00036 109 2PX -0.01546 0.01375 0.00028 0.00002 0.00029 110 2PY -0.00564 -0.01450 -0.00071 -0.00149 0.00190 111 2PZ -0.01907 0.00819 0.00040 -0.00031 0.00060 112 3S -0.01400 0.02222 0.00091 0.00172 -0.00166 113 3PX -0.01228 0.00545 0.00013 -0.00033 0.00038 114 3PY 0.00093 -0.00931 -0.00043 -0.00145 0.00156 115 3PZ -0.00516 0.00504 0.00019 -0.00005 0.00022 116 4XX -0.00136 -0.00013 0.00001 -0.00008 0.00007 117 4YY 0.00168 0.00083 0.00002 -0.00003 -0.00003 118 4ZZ -0.00003 -0.00148 -0.00007 0.00007 0.00000 119 4XY -0.00032 -0.00006 0.00003 0.00003 -0.00014 120 4XZ -0.00074 0.00041 0.00002 0.00005 0.00003 121 4YZ -0.00079 -0.00060 0.00001 0.00005 -0.00013 122 16 H 1S 0.00699 -0.00420 -0.00029 -0.00002 0.00031 123 2S 0.00985 -0.00593 -0.00044 0.00001 0.00064 124 17 C 1S -0.00062 -0.00529 -0.00050 0.00007 -0.00139 125 2S 0.01004 0.00977 0.00038 -0.00080 0.00200 126 2PX 0.01327 0.01939 -0.00071 -0.00173 0.00468 127 2PY 0.00473 0.01035 0.00057 0.00086 -0.00198 128 2PZ 0.02801 0.02973 0.00020 -0.00206 0.00455 129 3S 0.01670 0.00677 0.00044 -0.00186 0.00202 130 3PX 0.00711 0.00770 0.00014 -0.00082 0.00137 131 3PY 0.00449 -0.00558 0.00003 -0.00030 -0.00029 132 3PZ 0.01074 0.00638 0.00018 -0.00102 0.00137 133 4XX 0.00147 0.00290 0.00006 -0.00005 0.00032 134 4YY -0.00030 0.00186 0.00007 0.00028 -0.00033 135 4ZZ -0.00239 -0.00536 -0.00015 -0.00016 -0.00001 136 4XY -0.00114 -0.00034 0.00003 -0.00014 -0.00006 137 4XZ -0.00074 0.00046 -0.00014 -0.00014 0.00047 138 4YZ -0.00126 -0.00113 -0.00001 -0.00006 -0.00001 139 18 H 1S -0.01786 -0.02688 -0.00036 0.00003 -0.00117 140 2S -0.02281 -0.03936 -0.00061 -0.00047 -0.00135 141 19 C 1S -0.00042 0.00049 -0.00035 0.00006 -0.00005 142 2S 0.00001 -0.00368 0.00024 -0.00040 0.00013 143 2PX -0.00259 -0.00549 0.00043 -0.00037 0.00019 144 2PY -0.00472 0.01038 0.00002 -0.00020 -0.00001 145 2PZ 0.00050 0.00660 0.00148 -0.00044 -0.00069 146 3S -0.00012 -0.00407 0.00009 -0.00032 0.00017 147 3PX 0.00053 -0.00528 0.00013 -0.00011 -0.00023 148 3PY 0.00058 0.00595 0.00008 0.00013 0.00012 149 3PZ 0.00143 -0.00106 0.00057 -0.00024 -0.00079 150 4XX 0.00048 -0.00090 -0.00001 -0.00001 -0.00005 151 4YY -0.00014 -0.00052 -0.00006 0.00001 -0.00006 152 4ZZ -0.00032 0.00141 0.00006 0.00001 0.00012 153 4XY -0.00103 0.00120 -0.00004 0.00001 0.00007 154 4XZ -0.00001 -0.00002 0.00000 -0.00001 -0.00002 155 4YZ -0.00009 0.00086 -0.00002 0.00006 0.00009 156 20 H 1S -0.00054 0.00558 0.00091 -0.00028 0.00004 157 2S -0.00206 0.01174 0.00077 -0.00005 0.00071 158 21 H 1S 0.00248 -0.00204 -0.00028 0.00006 -0.00022 159 2S 0.00396 -0.00538 -0.00017 0.00007 -0.00072 160 22 O 1S 0.00067 -0.00515 -0.00017 0.00019 0.00040 161 2S -0.00100 0.01000 0.00040 -0.00026 -0.00083 162 2PX 0.01394 -0.01589 0.00154 -0.00090 -0.00189 163 2PY 0.00857 -0.00861 -0.00014 0.00078 0.00134 164 2PZ 0.01487 -0.04239 0.00061 -0.00142 -0.00296 165 3S -0.00234 0.02178 0.00073 -0.00022 -0.00094 166 3PX 0.00926 -0.01316 0.00103 -0.00059 -0.00139 167 3PY 0.00564 -0.00283 -0.00002 0.00057 0.00101 168 3PZ 0.00935 -0.03105 0.00046 -0.00082 -0.00251 169 4XX 0.00074 -0.00021 -0.00001 -0.00006 0.00004 170 4YY 0.00051 -0.00043 -0.00004 0.00008 0.00004 171 4ZZ -0.00060 -0.00133 -0.00004 0.00000 -0.00006 172 4XY 0.00090 -0.00037 0.00008 -0.00001 -0.00007 173 4XZ 0.00053 -0.00036 -0.00002 -0.00004 0.00003 174 4YZ 0.00054 -0.00157 0.00004 -0.00009 -0.00007 175 23 O 1S -0.00079 0.00263 0.00013 -0.00002 0.00002 176 2S 0.00284 -0.00674 -0.00053 -0.00006 -0.00016 177 2PX -0.00629 -0.00361 -0.00001 -0.00056 0.00059 178 2PY 0.01045 0.00162 0.00005 0.00092 -0.00045 179 2PZ -0.00855 0.00680 -0.00031 0.00023 -0.00047 180 3S -0.00130 -0.00772 -0.00043 -0.00030 -0.00016 181 3PX -0.00603 -0.00114 -0.00007 -0.00045 0.00060 182 3PY 0.00790 0.00148 0.00001 0.00083 -0.00042 183 3PZ -0.00462 0.00308 -0.00031 0.00023 -0.00040 184 4XX -0.00013 -0.00016 -0.00003 -0.00001 0.00000 185 4YY 0.00004 -0.00011 -0.00002 -0.00002 -0.00001 186 4ZZ 0.00055 0.00007 -0.00001 0.00002 -0.00001 187 4XY 0.00039 -0.00022 -0.00003 0.00000 0.00002 188 4XZ -0.00040 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00046 -0.00004 0.00000 0.00003 -0.00001 81 82 83 84 85 81 4XY 0.00067 82 4XZ 0.00012 0.00030 83 4YZ -0.00008 0.00007 0.00173 84 10 H 1S 0.00115 -0.00132 -0.01477 0.21651 85 2S 0.00100 -0.00090 -0.01362 0.16821 0.15115 86 11 C 1S 0.00001 -0.00019 -0.00034 0.01309 0.01516 87 2S -0.00007 0.00039 -0.00005 -0.02606 -0.02458 88 2PX 0.01466 0.00092 0.00013 0.00033 0.00196 89 2PY -0.00002 -0.00053 0.00082 0.04355 0.07815 90 2PZ 0.00001 0.00004 0.01452 -0.02037 -0.05435 91 3S 0.00039 0.00099 0.00316 -0.04564 -0.04136 92 3PX 0.01014 0.00100 0.00069 -0.00125 -0.00118 93 3PY 0.00014 -0.00032 -0.00163 0.02308 0.03654 94 3PZ 0.00031 -0.00005 0.00420 -0.00430 -0.01392 95 4XX 0.00000 -0.00001 -0.00006 0.00119 0.00164 96 4YY -0.00002 -0.00003 0.00010 0.00117 -0.00171 97 4ZZ -0.00001 0.00000 -0.00005 0.00166 0.00330 98 4XY -0.00053 0.00005 -0.00016 0.00082 0.00081 99 4XZ -0.00005 0.00003 -0.00001 -0.00007 -0.00015 100 4YZ -0.00016 0.00001 0.00131 -0.00921 -0.00956 101 12 H 1S -0.00082 -0.00007 0.00921 -0.02038 -0.02541 102 2S -0.00082 -0.00015 0.00956 -0.02541 -0.03389 103 13 H 1S -0.00015 0.00002 0.00193 -0.01003 -0.01740 104 2S -0.00036 -0.00009 0.00255 -0.02081 -0.02670 105 14 H 1S -0.00034 0.00051 0.00569 -0.02090 -0.02330 106 2S -0.00023 0.00074 0.00342 -0.02135 -0.02355 107 15 C 1S -0.00008 -0.00018 -0.00010 -0.00024 0.00084 108 2S 0.00032 0.00009 0.00095 -0.00096 -0.00522 109 2PX 0.00025 0.00050 0.00096 0.00000 -0.00714 110 2PY 0.00094 -0.00015 0.00032 0.00008 0.00151 111 2PZ -0.00011 0.00053 0.00116 0.00016 -0.00672 112 3S 0.00162 0.00083 0.00060 0.00677 0.00129 113 3PX 0.00080 0.00034 0.00154 -0.00096 -0.00675 114 3PY 0.00092 0.00005 0.00086 -0.00331 -0.00328 115 3PZ 0.00019 0.00071 -0.00032 0.00437 0.00295 116 4XX 0.00007 -0.00002 0.00015 -0.00011 -0.00057 117 4YY 0.00009 0.00005 0.00011 -0.00030 -0.00055 118 4ZZ -0.00011 -0.00005 -0.00033 0.00086 0.00179 119 4XY -0.00011 -0.00008 0.00018 -0.00083 -0.00165 120 4XZ -0.00009 0.00000 -0.00017 0.00054 0.00084 121 4YZ -0.00008 -0.00013 0.00014 -0.00054 -0.00133 122 16 H 1S 0.00035 0.00000 -0.00129 0.00374 0.00956 123 2S -0.00021 0.00031 -0.00288 0.00944 0.01930 124 17 C 1S -0.00108 -0.00098 0.00012 -0.00267 -0.00385 125 2S 0.00213 0.00269 -0.00087 0.00933 0.01441 126 2PX 0.00319 0.00354 -0.00185 0.01679 0.02675 127 2PY -0.00183 -0.00114 0.00075 -0.00636 -0.01193 128 2PZ 0.00340 0.00539 -0.00117 0.01265 0.02878 129 3S 0.00285 0.00246 -0.00019 0.00920 0.01250 130 3PX 0.00168 0.00118 -0.00219 0.01956 0.02493 131 3PY -0.00145 -0.00064 0.00130 -0.00957 -0.01239 132 3PZ 0.00113 0.00216 0.00026 -0.00159 0.00448 133 4XX 0.00003 -0.00015 -0.00021 0.00199 0.00299 134 4YY 0.00004 -0.00003 0.00007 -0.00006 -0.00058 135 4ZZ -0.00016 -0.00006 0.00028 -0.00221 -0.00321 136 4XY -0.00008 -0.00013 -0.00002 -0.00049 -0.00096 137 4XZ 0.00007 0.00015 0.00013 -0.00043 -0.00043 138 4YZ -0.00011 -0.00014 -0.00004 -0.00015 -0.00065 139 18 H 1S -0.00108 -0.00171 0.00091 -0.00822 -0.01586 140 2S -0.00228 -0.00196 0.00220 -0.01995 -0.02942 141 19 C 1S -0.00032 -0.00017 0.00002 0.00059 -0.00051 142 2S 0.00090 0.00034 0.00009 -0.00098 0.00143 143 2PX 0.00050 0.00038 0.00004 -0.00142 0.00128 144 2PY -0.00016 -0.00043 -0.00027 0.00172 -0.00076 145 2PZ 0.00086 -0.00032 0.00017 -0.00427 -0.00059 146 3S 0.00175 0.00052 0.00015 -0.00401 -0.00140 147 3PX -0.00086 0.00003 -0.00006 -0.00143 -0.00060 148 3PY -0.00007 -0.00014 -0.00021 0.00112 0.00140 149 3PZ 0.00134 -0.00025 0.00030 -0.00459 -0.00286 150 4XX -0.00011 -0.00001 0.00000 0.00011 0.00002 151 4YY -0.00001 0.00002 0.00000 -0.00013 -0.00035 152 4ZZ 0.00004 0.00000 -0.00002 0.00000 0.00026 153 4XY 0.00004 0.00000 0.00002 0.00004 -0.00041 154 4XZ -0.00006 -0.00001 -0.00001 -0.00002 -0.00006 155 4YZ 0.00005 0.00005 0.00000 0.00024 0.00016 156 20 H 1S 0.00034 0.00002 -0.00002 -0.00128 0.00163 157 2S -0.00155 -0.00007 -0.00036 0.00437 0.00569 158 21 H 1S -0.00039 -0.00014 0.00001 0.00076 -0.00032 159 2S -0.00139 -0.00040 0.00000 -0.00027 -0.00157 160 22 O 1S 0.00002 0.00021 0.00019 -0.00057 0.00008 161 2S -0.00002 -0.00037 -0.00026 -0.00045 -0.00154 162 2PX -0.00032 -0.00061 -0.00034 -0.00008 0.00722 163 2PY 0.00041 0.00088 -0.00018 0.00461 0.01010 164 2PZ -0.00005 0.00016 0.00050 -0.00881 -0.00219 165 3S 0.00026 -0.00131 -0.00171 0.01194 0.01092 166 3PX -0.00037 -0.00073 -0.00066 0.00301 0.00826 167 3PY 0.00075 0.00054 -0.00034 0.00583 0.00998 168 3PZ -0.00038 -0.00025 0.00051 -0.00760 -0.00411 169 4XX 0.00009 0.00016 -0.00001 -0.00013 0.00019 170 4YY 0.00004 0.00004 0.00006 -0.00039 -0.00022 171 4ZZ -0.00012 -0.00008 0.00010 -0.00104 -0.00137 172 4XY -0.00004 -0.00001 -0.00002 0.00010 0.00045 173 4XZ -0.00002 0.00008 -0.00002 0.00020 0.00040 174 4YZ 0.00004 0.00003 0.00000 -0.00025 0.00017 175 23 O 1S -0.00020 0.00008 -0.00016 0.00017 -0.00024 176 2S 0.00044 -0.00005 0.00025 -0.00063 0.00078 177 2PX 0.00119 0.00011 0.00083 -0.00023 -0.00242 178 2PY -0.00007 0.00003 -0.00017 0.00059 0.00298 179 2PZ 0.00087 0.00018 0.00036 0.00107 -0.00563 180 3S 0.00078 -0.00052 0.00135 -0.00205 -0.00355 181 3PX 0.00080 -0.00002 0.00080 -0.00047 -0.00297 182 3PY -0.00043 0.00016 -0.00033 0.00025 0.00238 183 3PZ 0.00052 0.00005 0.00021 0.00082 -0.00372 184 4XX 0.00001 0.00002 0.00002 -0.00021 -0.00031 185 4YY 0.00006 0.00004 -0.00002 -0.00017 -0.00018 186 4ZZ -0.00003 0.00004 -0.00011 -0.00005 0.00034 187 4XY -0.00001 0.00000 -0.00005 0.00013 0.00032 188 4XZ -0.00007 0.00001 0.00002 -0.00002 -0.00024 189 4YZ -0.00007 -0.00002 -0.00001 -0.00006 0.00006 86 87 88 89 90 86 11 C 1S 2.05407 87 2S -0.06258 0.32533 88 2PX -0.00039 -0.00018 0.34011 89 2PY 0.00233 -0.00356 -0.00096 0.42552 90 2PZ -0.00374 -0.00142 -0.00679 0.00757 0.40425 91 3S -0.17031 0.26245 0.01045 0.01759 0.01603 92 3PX -0.00019 -0.00019 0.23288 0.00111 0.00916 93 3PY -0.00358 0.02221 0.00223 0.13240 -0.01768 94 3PZ 0.00222 0.00726 0.00501 -0.00650 0.13446 95 4XX -0.01081 -0.01591 -0.00021 0.00009 -0.00046 96 4YY -0.01783 -0.00078 -0.00053 -0.01043 0.00499 97 4ZZ -0.01848 -0.00004 -0.00025 0.01751 -0.00145 98 4XY 0.00021 -0.00040 -0.01293 -0.00044 -0.00254 99 4XZ 0.00070 -0.00152 -0.00123 -0.00176 -0.00020 100 4YZ -0.00274 0.00537 -0.00266 0.00462 0.01771 101 12 H 1S -0.06286 0.11810 -0.01960 0.15524 0.21318 102 2S -0.01593 0.03044 -0.01758 0.13002 0.19311 103 13 H 1S 0.00942 -0.01912 -0.00179 -0.03352 0.02074 104 2S 0.00983 -0.01980 -0.00593 -0.06089 0.03617 105 14 H 1S -0.00770 0.01671 0.00119 -0.02933 -0.00105 106 2S -0.01005 0.02234 0.00028 -0.05317 -0.01016 107 15 C 1S -0.00267 0.00406 -0.00403 0.00184 -0.00826 108 2S 0.00434 -0.01358 0.01184 -0.00478 0.02692 109 2PX 0.00695 -0.01557 0.00296 -0.00471 0.03230 110 2PY 0.00054 -0.00403 0.00008 0.00431 0.00166 111 2PZ 0.00982 -0.02512 -0.00311 -0.00907 0.03339 112 3S 0.01054 -0.00842 0.03932 -0.00174 0.02758 113 3PX 0.00496 -0.01420 0.01510 0.00527 0.03864 114 3PY 0.00113 -0.00774 0.01193 -0.00066 0.02036 115 3PZ 0.00913 -0.01020 0.00084 -0.00621 0.00531 116 4XX 0.00062 -0.00154 0.00156 -0.00036 0.00396 117 4YY 0.00018 -0.00100 0.00249 -0.00155 0.00325 118 4ZZ -0.00219 0.00369 -0.00302 0.00362 -0.00926 119 4XY 0.00028 -0.00077 -0.00140 -0.00133 0.00222 120 4XZ -0.00038 0.00137 -0.00158 0.00203 -0.00406 121 4YZ 0.00032 -0.00097 -0.00080 -0.00075 0.00137 122 16 H 1S -0.00707 0.01479 0.00157 0.01268 -0.02992 123 2S -0.00919 0.02212 -0.01449 0.01880 -0.06108 124 17 C 1S -0.00171 0.00380 -0.01236 -0.00136 -0.00605 125 2S 0.00371 -0.00527 0.03259 0.00432 0.00969 126 2PX 0.00304 -0.00425 0.03899 0.00981 0.00713 127 2PY 0.00386 -0.00703 -0.01079 -0.00982 0.01727 128 2PZ 0.00373 -0.00579 0.04337 0.01043 0.00994 129 3S 0.00517 -0.01734 0.05033 0.00336 0.03972 130 3PX 0.00180 -0.00178 0.02560 0.01380 -0.00032 131 3PY 0.00241 -0.00773 -0.01902 -0.00443 0.01561 132 3PZ 0.00014 -0.00474 0.01341 0.00084 0.01357 133 4XX 0.00017 -0.00006 0.00097 0.00108 -0.00012 134 4YY -0.00015 0.00032 0.00204 -0.00157 0.00105 135 4ZZ -0.00005 -0.00006 -0.00385 0.00126 -0.00130 136 4XY 0.00028 -0.00069 -0.00096 0.00046 0.00059 137 4XZ 0.00042 -0.00085 0.00029 0.00149 0.00012 138 4YZ 0.00008 -0.00066 -0.00185 -0.00032 0.00055 139 18 H 1S -0.00065 -0.00040 -0.01864 0.00038 -0.00337 140 2S -0.00074 -0.00260 -0.04165 0.00070 -0.00030 141 19 C 1S -0.00059 0.00151 -0.00731 -0.00129 0.00046 142 2S 0.00079 -0.00391 0.01954 0.00390 -0.00104 143 2PX 0.00040 -0.00335 0.01097 0.00426 -0.00344 144 2PY -0.00036 -0.00116 -0.00244 0.00042 -0.00250 145 2PZ 0.00332 -0.00755 0.02791 0.00132 0.00071 146 3S 0.00173 -0.00157 0.03719 0.00044 -0.00550 147 3PX 0.00182 -0.00003 -0.02121 -0.00272 -0.00294 148 3PY -0.00084 0.00116 -0.00087 0.00140 -0.00282 149 3PZ 0.00072 -0.00384 0.03615 -0.00172 -0.00062 150 4XX -0.00043 0.00014 -0.00259 -0.00049 0.00031 151 4YY -0.00018 0.00021 -0.00064 -0.00002 -0.00042 152 4ZZ 0.00028 -0.00010 0.00149 0.00042 -0.00026 153 4XY 0.00003 -0.00050 0.00042 -0.00007 0.00033 154 4XZ -0.00026 0.00021 -0.00161 0.00005 -0.00037 155 4YZ -0.00008 -0.00028 0.00065 -0.00001 -0.00004 156 20 H 1S 0.00162 -0.00404 0.01181 0.00255 -0.00009 157 2S 0.00376 -0.00300 -0.03333 0.00579 0.00415 158 21 H 1S -0.00068 0.00111 -0.00985 -0.00236 0.00185 159 2S -0.00045 0.00123 -0.03149 -0.00597 0.00121 160 22 O 1S 0.00029 -0.00016 -0.00138 -0.00030 0.00028 161 2S -0.00034 0.00073 0.00209 -0.00179 -0.00065 162 2PX -0.00093 0.00238 0.00081 0.00189 -0.00157 163 2PY -0.00058 0.00065 0.00644 0.00424 -0.00364 164 2PZ -0.00134 0.00378 0.00204 0.00070 0.00089 165 3S -0.00250 0.00098 0.01355 0.01018 -0.00563 166 3PX -0.00088 0.00258 -0.00144 0.00415 -0.00405 167 3PY -0.00152 0.00077 0.01462 0.00534 -0.00250 168 3PZ -0.00196 0.00379 -0.00377 -0.00052 -0.00016 169 4XX 0.00030 0.00025 0.00065 -0.00060 -0.00011 170 4YY 0.00003 0.00026 0.00113 -0.00094 0.00009 171 4ZZ 0.00024 0.00017 -0.00222 -0.00098 -0.00039 172 4XY 0.00001 -0.00010 -0.00004 -0.00003 0.00018 173 4XZ 0.00000 0.00008 -0.00098 0.00011 -0.00013 174 4YZ -0.00014 0.00001 0.00075 0.00029 -0.00008 175 23 O 1S -0.00059 0.00169 -0.00313 0.00101 -0.00317 176 2S 0.00159 -0.00252 0.00698 -0.00423 0.00410 177 2PX 0.00294 -0.01632 0.01821 -0.00481 0.01660 178 2PY -0.00120 0.00247 -0.00207 -0.00323 -0.00462 179 2PZ -0.00138 -0.01410 0.01086 -0.00337 0.00020 180 3S 0.00029 -0.01042 0.01887 0.00297 0.02778 181 3PX 0.00122 -0.01249 0.01195 -0.00065 0.01578 182 3PY -0.00089 0.00383 -0.01051 -0.00328 -0.00929 183 3PZ -0.00175 -0.00842 0.00574 -0.00276 -0.00226 184 4XX 0.00013 -0.00025 -0.00034 -0.00095 0.00023 185 4YY -0.00001 0.00042 0.00126 -0.00081 -0.00044 186 4ZZ -0.00032 0.00145 -0.00103 -0.00005 -0.00284 187 4XY -0.00013 0.00076 -0.00047 0.00032 -0.00107 188 4XZ -0.00013 -0.00011 -0.00170 0.00002 0.00016 189 4YZ 0.00003 0.00072 -0.00100 -0.00005 -0.00002 91 92 93 94 95 91 3S 0.26392 92 3PX 0.00566 0.16270 93 3PY 0.01224 0.00173 0.05350 94 3PZ -0.00333 0.00929 -0.00717 0.05309 95 4XX -0.01189 -0.00029 -0.00112 -0.00046 0.00092 96 4YY -0.00158 -0.00017 -0.00252 0.00168 0.00009 97 4ZZ 0.00170 0.00005 0.00459 -0.00036 0.00011 98 4XY -0.00066 -0.00930 -0.00023 -0.00125 0.00006 99 4XZ -0.00154 -0.00021 -0.00042 0.00003 0.00003 100 4YZ 0.00716 -0.00111 0.00024 0.00506 -0.00033 101 12 H 1S 0.11662 -0.00527 0.04365 0.06875 -0.00603 102 2S 0.04574 -0.00450 0.02689 0.05897 -0.00215 103 13 H 1S -0.06063 -0.00148 0.00104 0.01658 0.00027 104 2S -0.05774 -0.00425 -0.00562 0.02117 0.00062 105 14 H 1S 0.05170 0.00095 -0.03007 0.00047 -0.00013 106 2S 0.04738 0.00007 -0.03747 0.00030 -0.00031 107 15 C 1S 0.00381 -0.00634 0.00062 -0.00530 -0.00050 108 2S -0.00142 0.01595 -0.01003 0.00979 0.00038 109 2PX -0.01485 0.01366 -0.01328 0.01940 -0.00071 110 2PY 0.01692 0.00632 0.00472 -0.01035 -0.00057 111 2PZ -0.03823 0.01050 -0.02799 0.02973 0.00020 112 3S 0.01985 0.03536 -0.01670 0.00680 0.00044 113 3PX 0.00751 0.01272 -0.00711 0.00770 0.00014 114 3PY -0.00704 0.01151 0.00448 0.00559 -0.00003 115 3PZ -0.01090 0.00481 -0.01074 0.00638 0.00018 116 4XX -0.00351 0.00163 -0.00147 0.00290 0.00006 117 4YY -0.00304 0.00143 0.00030 0.00186 0.00007 118 4ZZ 0.00662 -0.00295 0.00239 -0.00536 -0.00015 119 4XY 0.00004 -0.00059 -0.00114 0.00034 -0.00003 120 4XZ -0.00217 -0.00006 0.00074 0.00046 -0.00014 121 4YZ -0.00166 -0.00055 -0.00126 0.00113 0.00001 122 16 H 1S 0.03736 -0.00347 0.01785 -0.02689 -0.00036 123 2S 0.04313 -0.01790 0.02280 -0.03936 -0.00061 124 17 C 1S 0.00481 -0.00915 -0.00103 -0.00404 -0.00013 125 2S -0.01756 0.02352 0.00823 0.00975 0.00049 126 2PX -0.02474 0.03151 0.01546 0.01375 0.00028 127 2PY -0.02561 -0.01173 -0.00563 0.01450 0.00071 128 2PZ -0.02217 0.03602 0.01909 0.00820 0.00040 129 3S -0.03811 0.03655 0.01402 0.02222 0.00091 130 3PX -0.01453 0.01968 0.01229 0.00546 0.00013 131 3PY -0.02109 -0.01567 0.00093 0.00930 0.00043 132 3PZ -0.00756 0.01300 0.00517 0.00504 0.00019 133 4XX -0.00025 0.00030 0.00136 -0.00013 0.00001 134 4YY 0.00102 0.00151 -0.00168 0.00083 0.00002 135 4ZZ 0.00105 -0.00260 0.00003 -0.00148 -0.00007 136 4XY -0.00084 -0.00047 -0.00032 0.00006 -0.00003 137 4XZ -0.00134 0.00033 0.00074 0.00041 0.00002 138 4YZ -0.00116 -0.00112 -0.00079 0.00060 -0.00001 139 18 H 1S 0.00826 -0.01346 -0.00700 -0.00420 -0.00029 140 2S 0.00901 -0.02806 -0.00986 -0.00593 -0.00044 141 19 C 1S -0.00013 -0.00521 0.00042 0.00049 -0.00035 142 2S 0.00530 0.01368 -0.00001 -0.00367 0.00024 143 2PX 0.00933 0.00879 0.00259 -0.00547 0.00043 144 2PY 0.01820 -0.00328 -0.00472 -0.01037 -0.00002 145 2PZ -0.01379 0.01917 -0.00049 0.00660 0.00148 146 3S 0.00642 0.02756 0.00012 -0.00405 0.00009 147 3PX 0.00716 -0.01512 -0.00053 -0.00528 0.00013 148 3PY 0.01087 -0.00249 0.00058 -0.00595 -0.00008 149 3PZ 0.00086 0.02256 -0.00143 -0.00105 0.00057 150 4XX 0.00133 -0.00223 -0.00048 -0.00090 -0.00001 151 4YY 0.00088 -0.00074 0.00014 -0.00052 -0.00006 152 4ZZ -0.00240 0.00176 0.00032 0.00141 0.00006 153 4XY 0.00284 -0.00032 -0.00103 -0.00120 0.00004 154 4XZ -0.00020 -0.00119 0.00001 -0.00002 0.00000 155 4YZ 0.00181 -0.00031 -0.00009 -0.00086 0.00002 156 20 H 1S -0.01027 0.01023 0.00055 0.00559 0.00091 157 2S -0.02087 -0.01890 0.00207 0.01173 0.00077 158 21 H 1S 0.00249 -0.00886 -0.00249 -0.00205 -0.00028 159 2S 0.00618 -0.02598 -0.00397 -0.00540 -0.00017 160 22 O 1S -0.00364 -0.00019 0.00079 0.00263 0.00013 161 2S 0.01032 -0.00019 -0.00284 -0.00673 -0.00053 162 2PX -0.00352 0.00313 0.00628 -0.00359 -0.00001 163 2PY 0.00291 0.00260 0.01045 -0.00162 -0.00005 164 2PZ -0.02277 0.00685 0.00855 0.00681 -0.00031 165 3S 0.00872 0.00447 0.00131 -0.00771 -0.00043 166 3PX -0.00688 0.00110 0.00602 -0.00113 -0.00007 167 3PY 0.00420 0.00818 0.00791 -0.00148 -0.00001 168 3PZ -0.01260 0.00050 0.00462 0.00309 -0.00031 169 4XX 0.00011 0.00066 0.00013 -0.00016 -0.00003 170 4YY 0.00093 0.00076 -0.00004 -0.00011 -0.00002 171 4ZZ -0.00015 -0.00133 -0.00055 0.00007 -0.00001 172 4XY -0.00090 -0.00005 0.00039 0.00022 0.00003 173 4XZ -0.00049 -0.00049 0.00040 0.00002 0.00000 174 4YZ -0.00053 0.00073 0.00046 0.00004 0.00000 175 23 O 1S 0.00692 -0.00087 -0.00067 -0.00515 -0.00017 176 2S -0.01433 0.00235 0.00100 0.01001 0.00040 177 2PX 0.03310 0.00146 -0.01395 -0.01589 0.00154 178 2PY -0.01674 -0.00816 0.00857 0.00860 0.00014 179 2PZ 0.07786 -0.01511 -0.01487 -0.04239 0.00061 180 3S -0.02651 0.00792 0.00234 0.02178 0.00073 181 3PX 0.02888 -0.00125 -0.00927 -0.01316 0.00103 182 3PY -0.00795 -0.01225 0.00564 0.00283 0.00002 183 3PZ 0.05541 -0.01299 -0.00936 -0.03106 0.00046 184 4XX 0.00065 -0.00003 -0.00074 -0.00021 -0.00001 185 4YY 0.00073 0.00133 -0.00051 -0.00043 -0.00004 186 4ZZ 0.00153 -0.00091 0.00060 -0.00133 -0.00004 187 4XY -0.00112 0.00004 0.00090 0.00037 -0.00008 188 4XZ 0.00088 -0.00132 -0.00053 -0.00037 -0.00002 189 4YZ -0.00286 0.00000 0.00054 0.00157 -0.00004 96 97 98 99 100 96 4YY 0.00082 97 4ZZ -0.00047 0.00120 98 4XY 0.00000 -0.00002 0.00067 99 4XZ 0.00007 -0.00007 -0.00012 0.00030 100 4YZ 0.00002 0.00016 -0.00008 -0.00007 0.00173 101 12 H 1S -0.00130 0.00629 -0.00115 -0.00132 0.01477 102 2S -0.00108 0.00550 -0.00100 -0.00090 0.01362 103 13 H 1S 0.00662 -0.00361 0.00034 0.00051 -0.00569 104 2S 0.00681 -0.00586 0.00023 0.00074 -0.00342 105 14 H 1S -0.00110 -0.00082 0.00015 0.00002 -0.00193 106 2S -0.00101 -0.00126 0.00036 -0.00009 -0.00255 107 15 C 1S 0.00007 -0.00139 0.00108 -0.00098 -0.00012 108 2S -0.00079 0.00200 -0.00213 0.00269 0.00087 109 2PX -0.00173 0.00468 -0.00319 0.00355 0.00185 110 2PY -0.00086 0.00198 -0.00183 0.00114 0.00075 111 2PZ -0.00206 0.00455 -0.00340 0.00539 0.00116 112 3S -0.00185 0.00202 -0.00285 0.00246 0.00019 113 3PX -0.00082 0.00137 -0.00168 0.00118 0.00219 114 3PY 0.00030 0.00029 -0.00146 0.00065 0.00130 115 3PZ -0.00102 0.00137 -0.00112 0.00217 -0.00026 116 4XX -0.00005 0.00032 -0.00003 -0.00015 0.00021 117 4YY 0.00028 -0.00033 -0.00004 -0.00003 -0.00007 118 4ZZ -0.00016 -0.00001 0.00016 -0.00006 -0.00028 119 4XY 0.00014 0.00006 -0.00008 0.00013 -0.00002 120 4XZ -0.00014 0.00047 -0.00007 0.00015 -0.00013 121 4YZ 0.00006 0.00001 -0.00011 0.00014 -0.00004 122 16 H 1S 0.00003 -0.00117 0.00108 -0.00171 -0.00091 123 2S -0.00047 -0.00135 0.00228 -0.00196 -0.00220 124 17 C 1S -0.00003 0.00028 0.00008 -0.00018 0.00010 125 2S 0.00026 -0.00036 -0.00032 0.00009 -0.00095 126 2PX 0.00002 0.00030 -0.00025 0.00050 -0.00096 127 2PY 0.00149 -0.00190 0.00094 0.00015 0.00032 128 2PZ -0.00031 0.00060 0.00011 0.00053 -0.00116 129 3S 0.00172 -0.00166 -0.00162 0.00083 -0.00060 130 3PX -0.00033 0.00038 -0.00080 0.00034 -0.00154 131 3PY 0.00145 -0.00156 0.00092 -0.00005 0.00086 132 3PZ -0.00005 0.00022 -0.00019 0.00071 0.00032 133 4XX -0.00008 0.00007 -0.00007 -0.00002 -0.00015 134 4YY -0.00003 -0.00003 -0.00009 0.00005 -0.00011 135 4ZZ 0.00007 0.00000 0.00011 -0.00005 0.00033 136 4XY -0.00003 0.00014 -0.00011 0.00008 0.00018 137 4XZ 0.00005 0.00003 0.00009 0.00000 0.00017 138 4YZ -0.00005 0.00013 -0.00008 0.00013 0.00014 139 18 H 1S -0.00002 0.00031 -0.00035 0.00000 0.00129 140 2S 0.00001 0.00064 0.00021 0.00031 0.00288 141 19 C 1S 0.00006 -0.00005 0.00032 -0.00017 -0.00002 142 2S -0.00040 0.00013 -0.00090 0.00034 -0.00009 143 2PX -0.00037 0.00019 -0.00050 0.00038 -0.00004 144 2PY 0.00020 0.00001 -0.00016 0.00043 -0.00027 145 2PZ -0.00044 -0.00069 -0.00086 -0.00032 -0.00017 146 3S -0.00032 0.00017 -0.00175 0.00052 -0.00014 147 3PX -0.00011 -0.00023 0.00086 0.00003 0.00006 148 3PY -0.00013 -0.00012 -0.00007 0.00014 -0.00021 149 3PZ -0.00024 -0.00079 -0.00134 -0.00025 -0.00030 150 4XX -0.00001 -0.00005 0.00011 -0.00001 0.00000 151 4YY 0.00001 -0.00006 0.00001 0.00002 0.00000 152 4ZZ 0.00001 0.00012 -0.00004 0.00000 0.00002 153 4XY -0.00001 -0.00007 0.00004 0.00000 0.00002 154 4XZ -0.00001 -0.00002 0.00006 -0.00001 0.00001 155 4YZ -0.00006 -0.00009 0.00005 -0.00005 0.00000 156 20 H 1S -0.00028 0.00005 -0.00034 0.00002 0.00002 157 2S -0.00005 0.00071 0.00155 -0.00007 0.00035 158 21 H 1S 0.00006 -0.00022 0.00039 -0.00014 -0.00001 159 2S 0.00007 -0.00072 0.00139 -0.00040 0.00000 160 22 O 1S -0.00002 0.00002 0.00019 0.00008 0.00016 161 2S -0.00006 -0.00016 -0.00044 -0.00005 -0.00025 162 2PX -0.00056 0.00059 -0.00119 0.00011 -0.00083 163 2PY -0.00092 0.00045 -0.00008 -0.00003 -0.00017 164 2PZ 0.00024 -0.00047 -0.00087 0.00018 -0.00036 165 3S -0.00030 -0.00015 -0.00078 -0.00052 -0.00135 166 3PX -0.00045 0.00061 -0.00080 -0.00002 -0.00080 167 3PY -0.00083 0.00042 -0.00043 -0.00016 -0.00033 168 3PZ 0.00023 -0.00040 -0.00052 0.00004 -0.00021 169 4XX -0.00001 0.00000 -0.00001 0.00002 -0.00002 170 4YY -0.00002 -0.00001 -0.00006 0.00004 0.00002 171 4ZZ 0.00002 -0.00001 0.00003 0.00004 0.00011 172 4XY 0.00000 -0.00002 -0.00001 0.00000 -0.00005 173 4XZ 0.00001 0.00000 0.00007 0.00001 -0.00002 174 4YZ -0.00003 0.00001 -0.00007 0.00002 -0.00001 175 23 O 1S 0.00019 0.00040 -0.00002 0.00021 -0.00019 176 2S -0.00026 -0.00083 0.00002 -0.00037 0.00026 177 2PX -0.00090 -0.00189 0.00031 -0.00061 0.00034 178 2PY -0.00078 -0.00134 0.00041 -0.00088 -0.00018 179 2PZ -0.00142 -0.00296 0.00005 0.00016 -0.00050 180 3S -0.00022 -0.00094 -0.00027 -0.00131 0.00170 181 3PX -0.00059 -0.00139 0.00037 -0.00073 0.00066 182 3PY -0.00057 -0.00101 0.00075 -0.00054 -0.00034 183 3PZ -0.00082 -0.00251 0.00037 -0.00025 -0.00051 184 4XX -0.00006 0.00004 -0.00009 0.00016 0.00001 185 4YY 0.00008 0.00004 -0.00004 0.00004 -0.00006 186 4ZZ 0.00000 -0.00006 0.00012 -0.00008 -0.00010 187 4XY 0.00001 0.00007 -0.00004 0.00001 -0.00002 188 4XZ -0.00004 0.00003 0.00002 0.00008 0.00002 189 4YZ 0.00009 0.00007 0.00004 -0.00003 0.00000 101 102 103 104 105 101 12 H 1S 0.21651 102 2S 0.16821 0.15116 103 13 H 1S -0.02090 -0.02331 0.21631 104 2S -0.02135 -0.02355 0.17359 0.16016 105 14 H 1S -0.01003 -0.01740 0.00073 -0.00108 0.21631 106 2S -0.02081 -0.02669 -0.00108 0.00162 0.17358 107 15 C 1S -0.00267 -0.00384 0.00768 0.01078 -0.00678 108 2S 0.00933 0.01440 -0.01792 -0.02135 0.01384 109 2PX 0.01679 0.02676 -0.02581 -0.03668 0.00413 110 2PY 0.00636 0.01194 -0.02508 -0.05856 -0.03372 111 2PZ 0.01264 0.02876 -0.01078 -0.02247 0.00168 112 3S 0.00920 0.01249 -0.03961 -0.04204 0.04432 113 3PX 0.01955 0.02493 -0.02228 -0.02334 0.00145 114 3PY 0.00957 0.01239 -0.00271 -0.01162 -0.02955 115 3PZ -0.00160 0.00447 -0.00848 -0.01352 -0.00265 116 4XX 0.00199 0.00299 -0.00122 -0.00302 -0.00076 117 4YY -0.00006 -0.00058 0.00643 0.00807 0.00035 118 4ZZ -0.00221 -0.00320 -0.00193 -0.00285 -0.00060 119 4XY 0.00049 0.00096 0.00440 0.00176 0.00155 120 4XZ -0.00043 -0.00043 -0.00012 -0.00148 0.00043 121 4YZ 0.00015 0.00065 0.00396 0.00314 0.00120 122 16 H 1S -0.00822 -0.01585 -0.01461 -0.01756 -0.00691 123 2S -0.01995 -0.02941 -0.01584 -0.01778 -0.01432 124 17 C 1S -0.00024 0.00084 -0.00678 -0.00974 0.00768 125 2S -0.00096 -0.00523 0.01384 0.01994 -0.01792 126 2PX 0.00000 -0.00714 0.00413 0.01145 -0.02581 127 2PY -0.00008 -0.00151 0.03372 0.06575 0.02507 128 2PZ 0.00015 -0.00673 0.00168 0.01071 -0.01079 129 3S 0.00677 0.00128 0.04433 0.05370 -0.03961 130 3PX -0.00096 -0.00675 0.00145 0.00216 -0.02229 131 3PY 0.00331 0.00328 0.02955 0.04462 0.00271 132 3PZ 0.00437 0.00295 -0.00264 -0.00045 -0.00849 133 4XX -0.00012 -0.00057 -0.00076 -0.00074 -0.00122 134 4YY -0.00030 -0.00055 0.00035 0.00115 0.00643 135 4ZZ 0.00086 0.00179 -0.00060 -0.00201 -0.00193 136 4XY 0.00083 0.00165 -0.00155 -0.00141 -0.00440 137 4XZ 0.00054 0.00084 0.00043 0.00133 -0.00012 138 4YZ 0.00054 0.00133 -0.00120 -0.00165 -0.00396 139 18 H 1S 0.00374 0.00956 -0.00691 -0.01934 -0.01461 140 2S 0.00944 0.01930 -0.01432 -0.02759 -0.01584 141 19 C 1S 0.00059 -0.00052 0.00063 0.00359 0.00063 142 2S -0.00098 0.00143 -0.00239 -0.01106 -0.00239 143 2PX -0.00142 0.00128 0.00033 -0.00833 0.00033 144 2PY -0.00172 0.00076 0.00487 -0.00271 -0.00487 145 2PZ -0.00426 -0.00059 0.00252 0.01289 0.00252 146 3S -0.00400 -0.00139 -0.00384 -0.01360 -0.00384 147 3PX -0.00143 -0.00060 -0.00096 -0.00526 -0.00096 148 3PY -0.00112 -0.00140 -0.00043 -0.00042 0.00042 149 3PZ -0.00459 -0.00286 0.00088 0.00487 0.00088 150 4XX 0.00011 0.00002 -0.00060 -0.00111 -0.00060 151 4YY -0.00013 -0.00035 0.00030 0.00102 0.00030 152 4ZZ 0.00000 0.00026 0.00027 0.00049 0.00028 153 4XY -0.00004 0.00041 0.00009 -0.00017 -0.00009 154 4XZ -0.00002 -0.00006 -0.00025 0.00027 -0.00025 155 4YZ -0.00024 -0.00016 -0.00063 0.00032 0.00063 156 20 H 1S -0.00128 0.00162 0.00138 0.00386 0.00138 157 2S 0.00437 0.00568 0.00292 0.00841 0.00292 158 21 H 1S 0.00076 -0.00032 -0.00257 -0.00334 -0.00257 159 2S -0.00027 -0.00157 -0.00233 -0.00144 -0.00234 160 22 O 1S 0.00017 -0.00024 0.00020 -0.00113 0.00223 161 2S -0.00063 0.00078 -0.00184 0.00071 -0.00459 162 2PX -0.00023 -0.00242 -0.00812 -0.02270 -0.01500 163 2PY -0.00059 -0.00298 -0.01087 -0.01339 0.00667 164 2PZ 0.00107 -0.00564 0.00512 -0.00172 -0.00508 165 3S -0.00206 -0.00356 0.00037 0.00967 -0.00877 166 3PX -0.00047 -0.00297 -0.00620 -0.01666 -0.01229 167 3PY -0.00025 -0.00238 -0.01015 -0.01189 0.00415 168 3PZ 0.00081 -0.00373 0.00441 -0.00112 -0.00165 169 4XX -0.00021 -0.00031 -0.00059 -0.00092 -0.00103 170 4YY -0.00017 -0.00018 -0.00045 -0.00088 0.00145 171 4ZZ -0.00005 0.00034 -0.00048 -0.00063 0.00014 172 4XY -0.00013 -0.00032 0.00054 0.00066 -0.00016 173 4XZ -0.00002 -0.00024 0.00019 0.00009 0.00010 174 4YZ 0.00006 -0.00006 -0.00043 -0.00094 -0.00095 175 23 O 1S -0.00057 0.00008 0.00222 -0.00537 0.00020 176 2S -0.00045 -0.00154 -0.00459 0.01047 -0.00184 177 2PX -0.00009 0.00722 -0.01499 -0.01901 -0.00811 178 2PY -0.00461 -0.01009 -0.00667 0.02768 0.01086 179 2PZ -0.00882 -0.00219 -0.00508 -0.00306 0.00512 180 3S 0.01193 0.01091 -0.00876 0.02013 0.00038 181 3PX 0.00300 0.00827 -0.01228 -0.01419 -0.00619 182 3PY -0.00582 -0.00997 -0.00415 0.01954 0.01014 183 3PZ -0.00761 -0.00411 -0.00164 0.00135 0.00441 184 4XX -0.00013 0.00019 -0.00103 -0.00156 -0.00059 185 4YY -0.00039 -0.00022 0.00145 -0.00082 -0.00045 186 4ZZ -0.00103 -0.00137 0.00014 0.00002 -0.00048 187 4XY -0.00010 -0.00044 0.00016 0.00015 -0.00054 188 4XZ 0.00020 0.00040 0.00010 -0.00016 0.00019 189 4YZ 0.00025 -0.00017 0.00095 0.00124 0.00043 106 107 108 109 110 106 2S 0.16015 107 15 C 1S -0.00974 2.05255 108 2S 0.01994 -0.05927 0.32895 109 2PX 0.01146 -0.01331 0.02737 0.33464 110 2PY -0.06576 0.00245 -0.00454 0.02957 0.40769 111 2PZ 0.01070 0.00851 -0.01042 0.03821 -0.02189 112 3S 0.05370 -0.19617 0.29300 0.05330 -0.03188 113 3PX 0.00216 -0.01924 0.03916 0.10690 0.01742 114 3PY -0.04462 0.01379 -0.01492 0.02755 0.16252 115 3PZ -0.00046 -0.00333 -0.01059 0.01477 -0.00765 116 4XX -0.00074 -0.01353 -0.00748 -0.01204 0.00829 117 4YY 0.00115 -0.01473 -0.00563 0.00257 -0.01812 118 4ZZ -0.00201 -0.01628 -0.00168 0.00319 0.01250 119 4XY 0.00141 -0.00049 0.00088 0.00909 -0.00014 120 4XZ 0.00133 -0.00034 0.00051 0.01769 0.00010 121 4YZ 0.00166 0.00213 -0.00435 -0.00032 -0.00284 122 16 H 1S -0.01934 -0.05765 0.11329 0.00142 0.11414 123 2S -0.02760 -0.01228 0.02747 -0.01357 0.09792 124 17 C 1S 0.01079 0.01028 -0.02172 -0.00030 0.06298 125 2S -0.02136 -0.02172 0.03357 -0.00178 -0.13060 126 2PX -0.03667 -0.00029 -0.00180 0.02996 -0.00204 127 2PY 0.05857 -0.06298 0.13060 0.00207 -0.33447 128 2PZ -0.02249 -0.00325 0.00341 -0.00464 0.01192 129 3S -0.04206 0.01626 0.00821 -0.00093 -0.13718 130 3PX -0.02334 0.00329 -0.00881 0.01941 -0.00651 131 3PY 0.01163 -0.00430 0.02603 0.00192 -0.13216 132 3PZ -0.01353 -0.00178 0.01234 -0.00300 0.01071 133 4XX -0.00302 0.00265 -0.00626 0.00026 0.01279 134 4YY 0.00807 -0.00740 0.01349 -0.00019 -0.01269 135 4ZZ -0.00285 0.00244 -0.00604 -0.00040 0.00878 136 4XY -0.00176 -0.00047 0.00130 0.00747 0.00057 137 4XZ -0.00148 -0.00003 0.00008 -0.00044 -0.00066 138 4YZ -0.00314 0.00074 -0.00101 0.00174 0.00005 139 18 H 1S -0.01756 0.01071 -0.02354 0.00495 0.03370 140 2S -0.01777 0.01151 -0.02128 0.00707 0.05731 141 19 C 1S 0.00359 -0.00267 0.00474 -0.00773 -0.01081 142 2S -0.01106 0.00428 -0.01225 0.01799 0.03269 143 2PX -0.00833 0.01092 -0.02769 0.03394 0.01976 144 2PY 0.00271 0.00077 -0.00338 0.04253 -0.02210 145 2PZ 0.01289 -0.00725 0.01694 -0.01993 -0.02166 146 3S -0.01360 0.00813 -0.00750 0.03273 0.05031 147 3PX -0.00527 0.00977 -0.01680 0.01268 0.01699 148 3PY 0.00041 0.00098 -0.00258 0.03626 0.00125 149 3PZ 0.00486 -0.00586 0.01186 -0.01844 -0.01775 150 4XX -0.00111 -0.00191 0.00409 -0.01022 0.00058 151 4YY 0.00102 0.00156 -0.00372 0.01013 -0.00432 152 4ZZ 0.00049 -0.00038 0.00059 -0.00203 0.00152 153 4XY 0.00017 -0.00076 0.00139 -0.00415 -0.00142 154 4XZ 0.00027 -0.00015 0.00001 0.00264 0.00028 155 4YZ -0.00032 -0.00004 -0.00001 -0.00113 0.00282 156 20 H 1S 0.00386 -0.00075 0.00142 -0.00358 0.00297 157 2S 0.00842 0.00121 -0.00363 -0.00125 -0.00608 158 21 H 1S -0.00334 -0.00618 0.01452 -0.03063 0.00515 159 2S -0.00145 -0.00573 0.01387 -0.04588 -0.00589 160 22 O 1S -0.00538 -0.00076 0.00408 -0.00779 -0.00022 161 2S 0.01048 0.00368 -0.01045 0.02030 0.01114 162 2PX -0.01902 0.00381 -0.00949 -0.00862 0.04545 163 2PY -0.02770 0.02055 -0.04468 0.02860 0.06894 164 2PZ -0.00306 -0.00301 0.00584 0.00752 -0.02976 165 3S 0.02014 -0.00569 -0.00532 0.03891 -0.02819 166 3PX -0.01419 0.00226 -0.00809 -0.00348 0.03163 167 3PY -0.01956 0.01446 -0.03411 0.02019 0.05691 168 3PZ 0.00135 -0.00301 0.00488 0.00565 -0.02534 169 4XX -0.00156 0.00018 0.00004 -0.00075 0.00309 170 4YY -0.00082 0.00131 -0.00148 0.00092 0.00343 171 4ZZ 0.00002 0.00050 -0.00013 0.00068 0.00296 172 4XY -0.00015 -0.00062 0.00115 -0.00116 -0.00579 173 4XZ -0.00016 -0.00009 0.00000 0.00011 0.00030 174 4YZ -0.00124 0.00044 -0.00124 0.00167 0.00324 175 23 O 1S -0.00113 0.00301 -0.00494 0.02999 -0.00446 176 2S 0.00071 -0.00575 0.00584 -0.06954 0.01700 177 2PX -0.02270 -0.05676 0.11460 -0.28071 0.09304 178 2PY 0.01337 0.02309 -0.04319 0.09669 -0.00812 179 2PZ -0.00172 0.01891 -0.04210 0.10400 -0.02583 180 3S 0.00967 0.02240 -0.02825 -0.04963 -0.03042 181 3PX -0.01666 -0.02543 0.05738 -0.16526 0.05652 182 3PY 0.01188 0.01686 -0.03329 0.07422 -0.01871 183 3PZ -0.00113 0.00728 -0.01849 0.04257 -0.01610 184 4XX -0.00092 -0.00609 0.00980 -0.00327 0.00746 185 4YY -0.00088 -0.00076 -0.00025 -0.00388 -0.00047 186 4ZZ -0.00063 0.00022 -0.00223 0.00276 0.00302 187 4XY -0.00066 0.00421 -0.00799 0.01315 0.00479 188 4XZ 0.00009 0.00315 -0.00499 0.00358 -0.00163 189 4YZ 0.00094 -0.00124 0.00246 -0.00433 -0.00297 111 112 113 114 115 111 2PZ 0.40724 112 3S -0.01923 0.34395 113 3PX 0.00441 0.04862 0.05729 114 3PY -0.00411 -0.04062 0.00781 0.08094 115 3PZ 0.15194 -0.00046 0.00290 -0.00076 0.06383 116 4XX 0.01701 -0.01028 -0.00582 0.00208 0.00439 117 4YY -0.00243 -0.00382 -0.00046 -0.00464 -0.00037 118 4ZZ -0.01621 0.00157 0.00331 0.00386 -0.00477 119 4XY -0.00038 0.00355 0.00283 -0.00073 0.00040 120 4XZ 0.00131 0.00214 0.00182 0.00074 -0.00006 121 4YZ 0.01420 -0.00600 -0.00064 -0.00045 0.00474 122 16 H 1S -0.24777 0.10966 0.02301 0.03616 -0.08950 123 2S -0.21727 0.02953 0.01362 0.03193 -0.07267 124 17 C 1S -0.00324 0.01627 0.00329 0.00430 -0.00177 125 2S 0.00339 0.00821 -0.00880 -0.02603 0.01233 126 2PX -0.00464 -0.00093 0.01940 -0.00191 -0.00299 127 2PY -0.01197 0.13719 0.00651 -0.13215 -0.01073 128 2PZ 0.01347 0.02902 -0.00007 0.01443 0.02307 129 3S 0.02903 -0.05132 -0.00670 -0.01106 0.01615 130 3PX -0.00006 -0.00671 0.00754 0.00191 0.00359 131 3PY -0.01446 0.01106 -0.00191 -0.03932 -0.00831 132 3PZ 0.02307 0.01615 0.00359 0.00831 0.01564 133 4XX -0.00085 -0.00655 -0.00104 0.00626 0.00025 134 4YY 0.00013 0.01568 0.00159 -0.00736 -0.00091 135 4ZZ -0.00159 -0.00777 0.00006 0.00353 -0.00091 136 4XY 0.00179 0.00360 0.00262 -0.00037 0.00043 137 4XZ 0.00016 -0.00127 -0.00007 -0.00018 -0.00073 138 4YZ 0.01065 -0.00426 -0.00016 0.00103 0.00356 139 18 H 1S 0.01649 -0.05360 -0.00298 0.01855 0.00143 140 2S 0.03111 -0.04368 0.00186 0.02176 0.00633 141 19 C 1S 0.00413 0.00538 -0.00460 -0.00813 0.00146 142 2S -0.00931 -0.00566 0.00731 0.01901 0.00132 143 2PX -0.01913 -0.04625 0.01986 0.00472 -0.01060 144 2PY -0.03226 0.02408 0.04276 -0.03220 -0.01413 145 2PZ 0.00595 0.02978 -0.02146 -0.00465 -0.00357 146 3S -0.01661 0.00630 0.00652 0.02714 0.00027 147 3PX -0.01676 -0.02161 0.00882 0.00416 -0.00503 148 3PY -0.02991 0.00612 0.02049 0.00024 -0.00850 149 3PZ 0.00349 0.01998 -0.00109 -0.00553 0.00239 150 4XX 0.00538 0.00451 -0.00194 0.00018 0.00384 151 4YY -0.00462 -0.00364 0.00626 -0.00235 -0.00233 152 4ZZ 0.00123 -0.00107 -0.00478 0.00107 -0.00108 153 4XY 0.00156 0.00198 0.00285 -0.00306 0.00020 154 4XZ -0.00142 0.00201 0.00051 0.00029 -0.00040 155 4YZ -0.00016 -0.00022 -0.00047 0.00314 0.00133 156 20 H 1S 0.00163 0.00331 -0.01823 0.00556 -0.00513 157 2S 0.00382 -0.01187 -0.02818 -0.00050 -0.01064 158 21 H 1S 0.01351 0.02638 -0.00771 0.00464 0.01336 159 2S 0.01191 0.02303 -0.00596 -0.00328 0.01392 160 22 O 1S 0.00462 -0.02081 -0.00407 0.00787 -0.00110 161 2S -0.00779 0.04279 0.00755 -0.01228 0.00432 162 2PX 0.00248 -0.00903 -0.01234 0.03202 0.01716 163 2PY -0.00959 -0.12949 -0.01570 0.08872 0.00840 164 2PZ -0.00816 0.02566 0.00926 -0.01910 0.00249 165 3S -0.03712 0.07915 0.02408 -0.04174 -0.00899 166 3PX -0.00226 -0.00607 -0.01066 0.02104 0.00919 167 3PY -0.00830 -0.08972 -0.00882 0.06464 0.00542 168 3PZ -0.01026 0.01863 0.00797 -0.01614 -0.00025 169 4XX 0.00128 0.00004 -0.00040 0.00206 0.00148 170 4YY 0.00094 -0.00640 -0.00057 0.00422 0.00082 171 4ZZ 0.00138 -0.00167 -0.00032 0.00110 -0.00034 172 4XY 0.00043 -0.00033 -0.00128 -0.00071 0.00090 173 4XZ -0.00106 0.00041 0.00053 -0.00027 -0.00027 174 4YZ -0.00018 -0.00057 0.00083 0.00139 0.00032 175 23 O 1S -0.01600 0.04194 -0.00165 -0.00752 0.00854 176 2S 0.03728 -0.10363 0.00825 0.01599 -0.01895 177 2PX 0.12602 0.09149 -0.04727 0.02047 0.06292 178 2PY -0.03797 -0.08880 0.01179 0.05530 -0.01683 179 2PZ -0.04149 0.00207 0.12471 -0.00954 0.01545 180 3S 0.03755 -0.15875 0.01841 0.00710 -0.02928 181 3PX 0.06071 0.04546 -0.01753 0.01165 0.03402 182 3PY -0.03355 -0.06308 0.01143 0.03215 -0.01341 183 3PZ -0.03800 0.00920 0.07756 -0.00665 0.00772 184 4XX 0.00647 0.00895 0.00037 0.00263 0.00292 185 4YY 0.00147 0.00288 -0.00144 -0.00262 0.00118 186 4ZZ -0.00815 0.00023 0.00002 0.00122 -0.00241 187 4XY -0.00640 -0.00795 0.00235 0.00362 -0.00291 188 4XZ 0.00604 -0.00297 0.00137 -0.00040 0.00325 189 4YZ 0.00062 0.00111 -0.00498 -0.00107 -0.00073 116 117 118 119 120 116 4XX 0.00333 117 4YY -0.00089 0.00176 118 4ZZ -0.00128 -0.00034 0.00205 119 4XY -0.00043 -0.00004 0.00025 0.00125 120 4XZ -0.00024 0.00017 -0.00023 0.00051 0.00178 121 4YZ 0.00052 0.00029 -0.00057 -0.00016 -0.00012 122 16 H 1S -0.01267 -0.00507 0.01471 0.00116 -0.00138 123 2S -0.01167 -0.00366 0.01522 0.00067 -0.00293 124 17 C 1S 0.00265 -0.00740 0.00244 0.00047 -0.00003 125 2S -0.00626 0.01349 -0.00604 -0.00130 0.00008 126 2PX 0.00026 -0.00020 -0.00040 -0.00747 -0.00044 127 2PY -0.01279 0.01269 -0.00878 0.00057 0.00066 128 2PZ -0.00085 0.00013 -0.00160 -0.00178 0.00016 129 3S -0.00655 0.01568 -0.00777 -0.00360 -0.00128 130 3PX -0.00104 0.00159 0.00006 -0.00262 -0.00007 131 3PY -0.00626 0.00736 -0.00353 -0.00037 0.00018 132 3PZ 0.00025 -0.00091 -0.00091 -0.00042 -0.00073 133 4XX 0.00030 -0.00035 0.00029 0.00023 0.00013 134 4YY -0.00035 0.00008 -0.00035 -0.00005 -0.00001 135 4ZZ 0.00029 -0.00035 0.00051 -0.00006 -0.00019 136 4XY -0.00023 0.00005 0.00006 0.00023 0.00050 137 4XZ 0.00013 -0.00001 -0.00019 -0.00050 0.00006 138 4YZ 0.00049 -0.00001 -0.00042 0.00005 0.00006 139 18 H 1S 0.00243 0.00092 0.00054 0.00047 -0.00044 140 2S 0.00395 -0.00278 0.00152 0.00127 -0.00072 141 19 C 1S 0.00023 0.00089 -0.00124 -0.00189 -0.00019 142 2S -0.00019 -0.00261 0.00261 0.00443 -0.00005 143 2PX 0.00313 -0.00368 0.00294 0.00541 -0.00203 144 2PY -0.00298 -0.00172 0.00508 0.00829 -0.00037 145 2PZ -0.00088 0.00311 -0.00300 -0.00564 0.00194 146 3S -0.00231 -0.00245 0.00323 0.00429 0.00198 147 3PX -0.00035 -0.00187 0.00292 0.00247 -0.00136 148 3PY -0.00478 0.00080 0.00348 0.00304 0.00070 149 3PZ -0.00178 0.00168 -0.00002 -0.00213 -0.00210 150 4XX -0.00019 -0.00007 0.00008 -0.00002 -0.00080 151 4YY -0.00056 0.00023 0.00056 -0.00004 -0.00013 152 4ZZ 0.00097 -0.00011 -0.00084 -0.00010 0.00081 153 4XY 0.00008 -0.00037 0.00035 0.00016 -0.00080 154 4XZ -0.00055 0.00023 0.00018 -0.00036 0.00025 155 4YZ -0.00079 0.00033 0.00028 -0.00052 -0.00034 156 20 H 1S 0.00222 0.00009 -0.00253 -0.00109 0.00304 157 2S 0.00509 0.00024 -0.00516 -0.00204 0.00582 158 21 H 1S -0.00242 0.00049 0.00048 -0.00067 -0.00134 159 2S -0.00328 0.00081 0.00152 -0.00140 -0.00387 160 22 O 1S 0.00015 -0.00089 -0.00042 0.00006 -0.00016 161 2S -0.00033 0.00125 0.00105 -0.00010 0.00053 162 2PX -0.00116 0.00183 0.00154 0.00731 0.00090 163 2PY -0.00255 0.00257 0.00081 0.00367 0.00078 164 2PZ -0.00050 -0.00132 0.00197 -0.00164 -0.00280 165 3S -0.00351 0.00269 0.00271 -0.00181 0.00059 166 3PX -0.00019 0.00054 0.00102 0.00459 0.00111 167 3PY -0.00188 0.00183 0.00100 0.00207 0.00039 168 3PZ -0.00099 -0.00037 0.00174 -0.00042 -0.00193 169 4XX -0.00012 0.00018 0.00002 -0.00008 -0.00002 170 4YY 0.00004 -0.00010 0.00000 0.00046 -0.00005 171 4ZZ 0.00025 -0.00021 -0.00003 -0.00013 0.00014 172 4XY -0.00028 0.00049 -0.00023 0.00032 0.00001 173 4XZ -0.00001 -0.00021 0.00014 0.00003 -0.00006 174 4YZ 0.00003 -0.00019 0.00024 -0.00005 -0.00010 175 23 O 1S -0.00607 0.00117 0.00229 0.00459 0.00370 176 2S 0.01498 -0.00268 -0.00468 -0.01032 -0.00842 177 2PX 0.00760 -0.00911 0.00023 -0.01066 -0.02385 178 2PY -0.01439 0.01433 0.00066 -0.01496 0.00536 179 2PZ -0.02831 0.00538 0.02164 0.00513 -0.01526 180 3S 0.01543 0.00175 -0.00741 -0.01557 -0.00866 181 3PX 0.00256 -0.00544 0.00233 -0.00558 -0.01615 182 3PY -0.01105 0.01020 0.00111 -0.00901 0.00388 183 3PZ -0.01959 0.00369 0.01505 0.00188 -0.01219 184 4XX 0.00002 -0.00044 0.00009 -0.00028 -0.00036 185 4YY 0.00074 -0.00065 -0.00009 0.00109 -0.00008 186 4ZZ -0.00065 0.00009 0.00055 0.00008 0.00030 187 4XY -0.00036 0.00026 0.00032 0.00017 0.00100 188 4XZ -0.00034 0.00018 0.00012 0.00021 -0.00005 189 4YZ 0.00075 0.00007 -0.00087 -0.00022 0.00059 121 122 123 124 125 121 4YZ 0.00107 122 16 H 1S -0.01129 0.21994 123 2S -0.00953 0.17573 0.16446 124 17 C 1S -0.00074 0.01071 0.01151 2.05255 125 2S 0.00101 -0.02354 -0.02127 -0.05927 0.32895 126 2PX -0.00174 0.00495 0.00708 -0.01331 0.02738 127 2PY 0.00005 -0.03371 -0.05731 -0.00245 0.00455 128 2PZ -0.01066 0.01649 0.03112 0.00851 -0.01041 129 3S 0.00426 -0.05361 -0.04368 -0.19618 0.29300 130 3PX 0.00016 -0.00300 0.00184 -0.01924 0.03915 131 3PY 0.00104 -0.01855 -0.02176 -0.01379 0.01493 132 3PZ -0.00356 0.00143 0.00634 -0.00334 -0.01057 133 4XX -0.00049 0.00243 0.00395 -0.01353 -0.00748 134 4YY 0.00001 0.00092 -0.00278 -0.01472 -0.00563 135 4ZZ 0.00042 0.00054 0.00152 -0.01628 -0.00168 136 4XY 0.00005 -0.00047 -0.00127 0.00049 -0.00088 137 4XZ -0.00006 -0.00044 -0.00071 -0.00034 0.00051 138 4YZ 0.00070 -0.00720 -0.00650 -0.00213 0.00435 139 18 H 1S 0.00721 -0.02055 -0.02012 -0.05765 0.11328 140 2S 0.00650 -0.02012 -0.01940 -0.01228 0.02747 141 19 C 1S 0.00080 -0.00571 -0.00670 -0.00267 0.00474 142 2S -0.00189 0.01509 0.01776 0.00428 -0.01225 143 2PX -0.00267 0.01421 0.02402 0.01092 -0.02769 144 2PY -0.00401 0.02821 0.03316 -0.00077 0.00337 145 2PZ 0.00149 -0.01438 -0.02962 -0.00725 0.01693 146 3S -0.00208 0.02404 0.02145 0.00814 -0.00751 147 3PX -0.00107 0.01375 0.02091 0.00977 -0.01680 148 3PY -0.00207 0.02520 0.02768 -0.00098 0.00257 149 3PZ 0.00107 -0.00278 -0.00561 -0.00586 0.01186 150 4XX 0.00014 -0.00046 0.00047 -0.00191 0.00409 151 4YY 0.00011 0.00127 0.00275 0.00156 -0.00372 152 4ZZ -0.00018 -0.00229 -0.00453 -0.00038 0.00059 153 4XY -0.00001 0.00068 0.00146 0.00076 -0.00139 154 4XZ 0.00014 0.00071 0.00025 -0.00015 0.00001 155 4YZ 0.00022 0.00136 0.00205 0.00004 0.00001 156 20 H 1S -0.00056 -0.00804 -0.01840 -0.00075 0.00141 157 2S -0.00060 -0.01943 -0.03191 0.00120 -0.00363 158 21 H 1S 0.00091 0.00087 0.00153 -0.00618 0.01452 159 2S 0.00151 0.00168 0.00747 -0.00573 0.01387 160 22 O 1S 0.00020 -0.00237 -0.00241 0.00301 -0.00494 161 2S -0.00037 0.00593 0.00663 -0.00575 0.00584 162 2PX -0.00319 0.01393 0.02350 -0.05677 0.11461 163 2PY -0.00140 0.01171 0.03179 -0.02310 0.04320 164 2PZ 0.00159 -0.00199 0.00006 0.01889 -0.04206 165 3S -0.00044 0.01672 0.01358 0.02241 -0.02826 166 3PX -0.00178 0.00915 0.01392 -0.02543 0.05739 167 3PY -0.00096 0.01071 0.02488 -0.01686 0.03329 168 3PZ 0.00137 0.00048 0.00175 0.00727 -0.01846 169 4XX -0.00008 0.00042 0.00096 -0.00609 0.00980 170 4YY -0.00014 0.00025 0.00127 -0.00077 -0.00025 171 4ZZ 0.00024 -0.00091 -0.00152 0.00022 -0.00223 172 4XY -0.00012 -0.00103 -0.00053 -0.00421 0.00799 173 4XZ -0.00024 0.00118 0.00149 0.00315 -0.00498 174 4YZ 0.00002 0.00067 0.00107 0.00124 -0.00245 175 23 O 1S -0.00190 0.01286 0.01250 -0.00076 0.00408 176 2S 0.00425 -0.02866 -0.02669 0.00368 -0.01044 177 2PX 0.00559 -0.00105 -0.00274 0.00381 -0.00950 178 2PY 0.00673 -0.00739 -0.00214 -0.02055 0.04468 179 2PZ 0.00197 0.06040 0.11224 -0.00301 0.00585 180 3S 0.00774 -0.06104 -0.05277 -0.00570 -0.00532 181 3PX 0.00299 0.00944 0.01418 0.00226 -0.00809 182 3PY 0.00399 -0.00246 0.00399 -0.01446 0.03411 183 3PZ 0.00158 0.04996 0.08314 -0.00302 0.00488 184 4XX 0.00018 0.00176 -0.00010 0.00018 0.00004 185 4YY -0.00048 -0.00027 0.00004 0.00131 -0.00148 186 4ZZ -0.00034 0.00520 0.00514 0.00051 -0.00013 187 4XY -0.00013 0.00171 0.00226 0.00062 -0.00115 188 4XZ 0.00031 -0.00462 -0.00217 -0.00009 0.00000 189 4YZ -0.00003 -0.00240 -0.00440 -0.00044 0.00124 126 127 128 129 130 126 2PX 0.33463 127 2PY -0.02959 0.40768 128 2PZ 0.03819 0.02189 0.40727 129 3S 0.05328 0.03188 -0.01921 0.34395 130 3PX 0.10691 -0.01743 0.00440 0.04861 0.05729 131 3PY -0.02755 0.16251 0.00411 0.04062 -0.00781 132 3PZ 0.01474 0.00763 0.15196 -0.00044 0.00289 133 4XX -0.01205 -0.00829 0.01700 -0.01028 -0.00583 134 4YY 0.00257 0.01812 -0.00243 -0.00382 -0.00046 135 4ZZ 0.00320 -0.01250 -0.01622 0.00157 0.00332 136 4XY -0.00910 -0.00014 0.00038 -0.00356 -0.00283 137 4XZ 0.01769 -0.00010 0.00132 0.00213 0.00182 138 4YZ 0.00032 -0.00283 -0.01420 0.00599 0.00064 139 18 H 1S 0.00149 -0.11410 -0.24779 0.10966 0.02303 140 2S -0.01351 -0.09790 -0.21729 0.02953 0.01364 141 19 C 1S -0.00773 0.01081 0.00413 0.00537 -0.00459 142 2S 0.01799 -0.03268 -0.00933 -0.00564 0.00731 143 2PX 0.03393 -0.01975 -0.01912 -0.04623 0.01987 144 2PY -0.04252 -0.02212 0.03225 -0.02409 -0.04276 145 2PZ -0.01995 0.02165 0.00596 0.02977 -0.02147 146 3S 0.03273 -0.05030 -0.01663 0.00631 0.00651 147 3PX 0.01268 -0.01698 -0.01675 -0.02160 0.00883 148 3PY -0.03626 0.00124 0.02991 -0.00613 -0.02050 149 3PZ -0.01846 0.01775 0.00350 0.01998 -0.00110 150 4XX -0.01022 -0.00058 0.00537 0.00451 -0.00194 151 4YY 0.01013 0.00432 -0.00462 -0.00364 0.00626 152 4ZZ -0.00203 -0.00152 0.00123 -0.00107 -0.00477 153 4XY 0.00415 -0.00142 -0.00156 -0.00198 -0.00285 154 4XZ 0.00264 -0.00028 -0.00142 0.00201 0.00051 155 4YZ 0.00114 0.00282 0.00016 0.00021 0.00048 156 20 H 1S -0.00357 -0.00296 0.00162 0.00332 -0.01822 157 2S -0.00124 0.00608 0.00382 -0.01186 -0.02815 158 21 H 1S -0.03063 -0.00515 0.01350 0.02637 -0.00773 159 2S -0.04588 0.00587 0.01191 0.02303 -0.00599 160 22 O 1S 0.02999 0.00447 -0.01599 0.04194 -0.00166 161 2S -0.06955 -0.01701 0.03726 -0.10364 0.00825 162 2PX -0.28076 -0.09309 0.12593 0.09152 -0.04733 163 2PY -0.09674 -0.00815 0.03797 0.08883 -0.01185 164 2PZ 0.10391 0.02583 -0.04142 0.00210 0.12466 165 3S -0.04961 0.03042 0.03755 -0.15878 0.01841 166 3PX -0.16528 -0.05654 0.06067 0.04547 -0.01756 167 3PY -0.07424 -0.01872 0.03354 0.06310 -0.01146 168 3PZ 0.04251 0.01610 -0.03796 0.00922 0.07753 169 4XX -0.00328 -0.00747 0.00647 0.00895 0.00037 170 4YY -0.00389 0.00047 0.00147 0.00288 -0.00144 171 4ZZ 0.00277 -0.00302 -0.00815 0.00023 0.00003 172 4XY -0.01315 0.00478 0.00639 0.00795 -0.00236 173 4XZ 0.00358 0.00163 0.00604 -0.00296 0.00137 174 4YZ 0.00432 -0.00297 -0.00061 -0.00111 0.00498 175 23 O 1S -0.00779 0.00022 0.00462 -0.02081 -0.00407 176 2S 0.02030 -0.01114 -0.00779 0.04279 0.00755 177 2PX -0.00862 -0.04546 0.00247 -0.00900 -0.01237 178 2PY -0.02860 0.06892 0.00960 0.12943 0.01568 179 2PZ 0.00750 0.02977 -0.00814 0.02570 0.00920 180 3S 0.03889 0.02819 -0.03713 0.07914 0.02409 181 3PX -0.00348 -0.03165 -0.00228 -0.00605 -0.01068 182 3PY -0.02019 0.05689 0.00831 0.08968 0.00881 183 3PZ 0.00564 0.02535 -0.01023 0.01865 0.00793 184 4XX -0.00075 -0.00309 0.00128 0.00005 -0.00040 185 4YY 0.00092 -0.00343 0.00094 -0.00640 -0.00056 186 4ZZ 0.00068 -0.00295 0.00138 -0.00167 -0.00032 187 4XY 0.00116 -0.00579 -0.00043 0.00033 0.00128 188 4XZ 0.00011 -0.00030 -0.00106 0.00041 0.00053 189 4YZ -0.00167 0.00324 0.00018 0.00057 -0.00083 131 132 133 134 135 131 3PY 0.08094 132 3PZ 0.00076 0.06383 133 4XX -0.00208 0.00439 0.00333 134 4YY 0.00464 -0.00037 -0.00089 0.00176 135 4ZZ -0.00386 -0.00477 -0.00128 -0.00034 0.00205 136 4XY -0.00073 -0.00040 0.00043 0.00004 -0.00025 137 4XZ -0.00074 -0.00006 -0.00024 0.00017 -0.00023 138 4YZ -0.00045 -0.00474 -0.00052 -0.00029 0.00057 139 18 H 1S -0.03615 -0.08950 -0.01267 -0.00507 0.01472 140 2S -0.03193 -0.07267 -0.01167 -0.00366 0.01522 141 19 C 1S 0.00812 0.00145 0.00023 0.00089 -0.00124 142 2S -0.01900 0.00132 -0.00019 -0.00261 0.00261 143 2PX -0.00471 -0.01058 0.00313 -0.00368 0.00294 144 2PY -0.03221 0.01413 0.00298 0.00172 -0.00508 145 2PZ 0.00465 -0.00357 -0.00088 0.00311 -0.00301 146 3S -0.02714 0.00027 -0.00231 -0.00245 0.00323 147 3PX -0.00416 -0.00502 -0.00035 -0.00187 0.00292 148 3PY 0.00023 0.00850 0.00478 -0.00080 -0.00348 149 3PZ 0.00553 0.00239 -0.00177 0.00168 -0.00002 150 4XX -0.00018 0.00384 -0.00019 -0.00007 0.00008 151 4YY 0.00235 -0.00233 -0.00057 0.00023 0.00056 152 4ZZ -0.00107 -0.00109 0.00097 -0.00011 -0.00084 153 4XY -0.00306 -0.00020 -0.00008 0.00037 -0.00035 154 4XZ -0.00029 -0.00040 -0.00055 0.00023 0.00018 155 4YZ 0.00314 -0.00133 0.00079 -0.00033 -0.00028 156 20 H 1S -0.00555 -0.00514 0.00222 0.00009 -0.00252 157 2S 0.00051 -0.01065 0.00508 0.00024 -0.00516 158 21 H 1S -0.00466 0.01335 -0.00242 0.00049 0.00047 159 2S 0.00327 0.01393 -0.00327 0.00081 0.00151 160 22 O 1S 0.00751 0.00855 -0.00607 0.00117 0.00229 161 2S -0.01599 -0.01895 0.01499 -0.00267 -0.00469 162 2PX -0.02049 0.06292 0.00761 -0.00911 0.00022 163 2PY 0.05530 0.01685 0.01440 -0.01434 -0.00066 164 2PZ 0.00956 0.01549 -0.02829 0.00538 0.02163 165 3S -0.00709 -0.02929 0.01543 0.00175 -0.00742 166 3PX -0.01166 0.03402 0.00257 -0.00543 0.00232 167 3PY 0.03215 0.01341 0.01106 -0.01020 -0.00112 168 3PZ 0.00667 0.00774 -0.01958 0.00369 0.01505 169 4XX -0.00263 0.00292 0.00002 -0.00044 0.00009 170 4YY 0.00262 0.00118 0.00074 -0.00065 -0.00009 171 4ZZ -0.00122 -0.00241 -0.00065 0.00009 0.00055 172 4XY 0.00362 0.00291 0.00036 -0.00026 -0.00032 173 4XZ 0.00040 0.00325 -0.00034 0.00018 0.00012 174 4YZ -0.00107 0.00074 -0.00075 -0.00007 0.00087 175 23 O 1S -0.00787 -0.00110 0.00015 -0.00089 -0.00042 176 2S 0.01228 0.00431 -0.00033 0.00125 0.00105 177 2PX -0.03203 0.01719 -0.00116 0.00182 0.00154 178 2PY 0.08872 -0.00842 0.00255 -0.00256 -0.00081 179 2PZ 0.01913 0.00251 -0.00050 -0.00132 0.00197 180 3S 0.04174 -0.00901 -0.00351 0.00269 0.00271 181 3PX -0.02105 0.00921 -0.00019 0.00054 0.00102 182 3PY 0.06463 -0.00544 0.00188 -0.00183 -0.00101 183 3PZ 0.01616 -0.00023 -0.00099 -0.00037 0.00174 184 4XX -0.00206 0.00148 -0.00012 0.00018 0.00002 185 4YY -0.00422 0.00082 0.00004 -0.00010 0.00000 186 4ZZ -0.00110 -0.00034 0.00025 -0.00021 -0.00003 187 4XY -0.00071 -0.00090 0.00028 -0.00049 0.00023 188 4XZ 0.00027 -0.00027 -0.00001 -0.00021 0.00014 189 4YZ 0.00139 -0.00032 -0.00003 0.00019 -0.00024 136 137 138 139 140 136 4XY 0.00125 137 4XZ -0.00051 0.00178 138 4YZ -0.00016 0.00012 0.00107 139 18 H 1S -0.00116 -0.00139 0.01129 0.21994 140 2S -0.00067 -0.00294 0.00952 0.17573 0.16446 141 19 C 1S 0.00189 -0.00018 -0.00079 -0.00571 -0.00671 142 2S -0.00443 -0.00005 0.00189 0.01509 0.01778 143 2PX -0.00541 -0.00203 0.00267 0.01421 0.02404 144 2PY 0.00828 0.00038 -0.00400 -0.02822 -0.03316 145 2PZ 0.00564 0.00195 -0.00149 -0.01439 -0.02964 146 3S -0.00429 0.00198 0.00208 0.02405 0.02147 147 3PX -0.00247 -0.00136 0.00107 0.01375 0.02092 148 3PY 0.00304 -0.00069 -0.00207 -0.02521 -0.02768 149 3PZ 0.00213 -0.00210 -0.00107 -0.00280 -0.00562 150 4XX 0.00002 -0.00080 -0.00014 -0.00046 0.00047 151 4YY 0.00004 -0.00013 -0.00011 0.00127 0.00275 152 4ZZ 0.00010 0.00081 0.00018 -0.00229 -0.00453 153 4XY 0.00016 0.00080 -0.00001 -0.00068 -0.00146 154 4XZ 0.00036 0.00025 -0.00014 0.00071 0.00024 155 4YZ -0.00052 0.00034 0.00022 -0.00136 -0.00204 156 20 H 1S 0.00109 0.00304 0.00056 -0.00804 -0.01840 157 2S 0.00204 0.00582 0.00061 -0.01943 -0.03192 158 21 H 1S 0.00067 -0.00134 -0.00091 0.00087 0.00152 159 2S 0.00140 -0.00387 -0.00151 0.00167 0.00746 160 22 O 1S -0.00459 0.00370 0.00190 0.01286 0.01250 161 2S 0.01033 -0.00841 -0.00425 -0.02866 -0.02669 162 2PX 0.01067 -0.02384 -0.00559 -0.00106 -0.00276 163 2PY -0.01495 -0.00535 0.00673 0.00738 0.00212 164 2PZ -0.00513 -0.01528 -0.00198 0.06039 0.11222 165 3S 0.01557 -0.00864 -0.00774 -0.06105 -0.05279 166 3PX 0.00559 -0.01615 -0.00299 0.00943 0.01416 167 3PY -0.00901 -0.00388 0.00399 0.00244 -0.00401 168 3PZ -0.00188 -0.01220 -0.00159 0.04995 0.08312 169 4XX 0.00028 -0.00036 -0.00018 0.00176 -0.00009 170 4YY -0.00109 -0.00008 0.00048 -0.00027 0.00004 171 4ZZ -0.00008 0.00030 0.00034 0.00520 0.00515 172 4XY 0.00017 -0.00100 -0.00013 -0.00171 -0.00226 173 4XZ -0.00021 -0.00005 -0.00031 -0.00462 -0.00217 174 4YZ -0.00022 -0.00059 -0.00003 0.00239 0.00440 175 23 O 1S -0.00006 -0.00016 -0.00020 -0.00237 -0.00241 176 2S 0.00010 0.00053 0.00037 0.00593 0.00663 177 2PX -0.00731 0.00090 0.00319 0.01394 0.02354 178 2PY 0.00367 -0.00078 -0.00140 -0.01171 -0.03181 179 2PZ 0.00164 -0.00280 -0.00159 -0.00201 0.00005 180 3S 0.00181 0.00058 0.00044 0.01673 0.01359 181 3PX -0.00459 0.00111 0.00178 0.00917 0.01395 182 3PY 0.00207 -0.00039 -0.00096 -0.01072 -0.02489 183 3PZ 0.00042 -0.00193 -0.00137 0.00047 0.00175 184 4XX 0.00008 -0.00002 0.00008 0.00042 0.00096 185 4YY -0.00046 -0.00005 0.00014 0.00025 0.00127 186 4ZZ 0.00013 0.00014 -0.00024 -0.00091 -0.00152 187 4XY 0.00032 -0.00001 -0.00012 0.00103 0.00052 188 4XZ -0.00003 -0.00006 0.00023 0.00118 0.00149 189 4YZ -0.00005 0.00010 0.00002 -0.00067 -0.00107 141 142 143 144 145 141 19 C 1S 2.05014 142 2S -0.06592 0.34507 143 2PX 0.01414 -0.02713 0.41926 144 2PY 0.00000 0.00000 -0.00001 0.29102 145 2PZ -0.01584 0.02680 0.04610 -0.00003 0.42109 146 3S -0.15337 0.26380 -0.03275 -0.00002 0.05897 147 3PX 0.00741 -0.01950 0.15294 -0.00001 0.00689 148 3PY 0.00000 -0.00001 0.00000 0.07838 -0.00001 149 3PZ -0.01458 0.02961 0.00520 -0.00001 0.13684 150 4XX -0.01781 0.00065 -0.02254 0.00000 -0.01068 151 4YY -0.01283 -0.01101 0.01562 0.00001 -0.01575 152 4ZZ -0.01767 -0.00023 0.00908 -0.00001 0.02350 153 4XY 0.00000 0.00000 0.00001 0.02042 0.00000 154 4XZ -0.00149 0.00321 -0.01429 0.00000 0.01081 155 4YZ 0.00000 0.00000 0.00000 -0.01957 -0.00001 156 20 H 1S -0.06103 0.12521 0.06672 -0.00006 0.26739 157 2S -0.00990 0.02960 0.06630 -0.00005 0.22413 158 21 H 1S -0.06022 0.12680 -0.26709 0.00002 -0.07974 159 2S -0.01387 0.03984 -0.21745 0.00002 -0.08212 160 22 O 1S 0.00295 -0.00094 -0.01598 0.02668 0.01396 161 2S -0.00583 0.00078 0.03889 -0.06339 -0.03434 162 2PX 0.02292 -0.04426 -0.05083 0.11971 0.05164 163 2PY -0.05759 0.12644 0.14384 -0.21337 -0.14178 164 2PZ -0.02508 0.05228 0.05357 -0.14502 -0.05967 165 3S 0.02398 -0.05695 0.02799 -0.03235 -0.02006 166 3PX 0.00588 -0.01259 -0.03116 0.04579 0.01373 167 3PY -0.03381 0.07505 0.08441 -0.13145 -0.08489 168 3PZ -0.00875 0.01960 0.01719 -0.07639 -0.04882 169 4XX -0.00003 -0.00081 -0.01006 0.00266 -0.00018 170 4YY -0.00673 0.01231 0.01026 -0.00878 -0.01042 171 4ZZ -0.00041 0.00057 0.00114 -0.00059 0.00706 172 4XY 0.00274 -0.00504 0.00405 0.00124 0.00293 173 4XZ 0.00133 -0.00196 0.00241 0.00112 -0.00202 174 4YZ -0.00409 0.00757 0.00559 -0.00678 0.00120 175 23 O 1S 0.00295 -0.00095 -0.01599 -0.02669 0.01395 176 2S -0.00583 0.00078 0.03890 0.06342 -0.03432 177 2PX 0.02292 -0.04427 -0.05084 -0.11973 0.05160 178 2PY 0.05760 -0.12648 -0.14388 -0.21347 0.14172 179 2PZ -0.02506 0.05223 0.05353 0.14496 -0.05954 180 3S 0.02397 -0.05694 0.02800 0.03236 -0.02005 181 3PX 0.00588 -0.01259 -0.03116 -0.04580 0.01370 182 3PY 0.03381 -0.07507 -0.08443 -0.13150 0.08486 183 3PZ -0.00873 0.01957 0.01716 0.07635 -0.04874 184 4XX -0.00003 -0.00081 -0.01006 -0.00266 -0.00018 185 4YY -0.00674 0.01232 0.01027 0.00879 -0.01041 186 4ZZ -0.00041 0.00056 0.00113 0.00059 0.00706 187 4XY -0.00274 0.00504 -0.00405 0.00124 -0.00293 188 4XZ 0.00133 -0.00196 0.00241 -0.00112 -0.00202 189 4YZ 0.00409 -0.00756 -0.00559 -0.00677 -0.00122 146 147 148 149 150 146 3S 0.23691 147 3PX -0.01425 0.06322 148 3PY -0.00001 0.00000 0.03415 149 3PZ 0.02989 -0.00094 -0.00001 0.06030 150 4XX 0.00146 -0.00656 0.00000 -0.00034 0.00298 151 4YY -0.01261 0.00612 0.00000 -0.00405 -0.00103 152 4ZZ 0.00356 0.00101 0.00000 0.00317 -0.00154 153 4XY 0.00000 0.00000 0.00462 0.00000 0.00000 154 4XZ 0.00488 -0.00474 0.00000 0.00405 0.00039 155 4YZ 0.00000 0.00000 -0.00220 0.00000 0.00000 156 20 H 1S 0.11974 0.01093 -0.00002 0.08034 -0.01081 157 2S 0.03713 0.00929 -0.00001 0.04434 -0.01401 158 21 H 1S 0.10051 -0.09459 0.00000 -0.00552 0.01907 159 2S 0.02644 -0.06919 0.00000 -0.00381 0.01906 160 22 O 1S 0.02932 0.00382 0.00201 -0.00179 0.00272 161 2S -0.07408 -0.00849 -0.00081 0.00420 -0.00566 162 2PX -0.03067 -0.00616 0.04648 0.04876 0.01999 163 2PY 0.09644 0.05304 -0.01296 -0.05197 0.00087 164 2PZ 0.03094 0.04689 -0.08233 0.03757 0.00790 165 3S -0.13714 -0.01646 0.00775 0.01461 -0.00928 166 3PX -0.00773 -0.00144 0.01711 0.02720 0.01290 167 3PY 0.05832 0.03057 -0.00313 -0.03058 0.00119 168 3PZ 0.00680 0.02640 -0.04942 0.02536 0.00740 169 4XX 0.00011 -0.00329 0.00095 0.00098 0.00106 170 4YY 0.00985 0.00364 -0.00041 -0.00390 -0.00001 171 4ZZ 0.00256 0.00088 -0.00134 0.00149 -0.00037 172 4XY -0.00406 0.00183 0.00163 0.00192 0.00059 173 4XZ -0.00091 0.00178 -0.00030 -0.00040 0.00013 174 4YZ 0.00551 0.00279 -0.00299 0.00275 0.00003 175 23 O 1S 0.02932 0.00382 -0.00201 -0.00180 0.00272 176 2S -0.07409 -0.00849 0.00081 0.00420 -0.00566 177 2PX -0.03066 -0.00617 -0.04650 0.04874 0.02000 178 2PY -0.09644 -0.05306 -0.01301 0.05194 -0.00087 179 2PZ 0.03092 0.04687 0.08230 0.03761 0.00790 180 3S -0.13714 -0.01645 -0.00776 0.01462 -0.00928 181 3PX -0.00772 -0.00144 -0.01712 0.02720 0.01290 182 3PY -0.05832 -0.03058 -0.00315 0.03055 -0.00119 183 3PZ 0.00679 0.02638 0.04940 0.02538 0.00740 184 4XX 0.00011 -0.00329 -0.00095 0.00098 0.00106 185 4YY 0.00985 0.00364 0.00041 -0.00390 -0.00001 186 4ZZ 0.00255 0.00088 0.00134 0.00148 -0.00037 187 4XY 0.00406 -0.00183 0.00163 -0.00192 -0.00059 188 4XZ -0.00091 0.00178 0.00030 -0.00040 0.00013 189 4YZ -0.00550 -0.00279 -0.00299 -0.00275 -0.00003 151 152 153 154 155 151 4YY 0.00348 152 4ZZ -0.00151 0.00342 153 4XY 0.00000 0.00000 0.00232 154 4XZ -0.00068 -0.00001 0.00000 0.00111 155 4YZ 0.00000 0.00000 -0.00091 0.00000 0.00276 156 20 H 1S -0.01339 0.02020 0.00000 0.00508 -0.00001 157 2S -0.01059 0.02337 0.00000 0.00282 -0.00001 158 21 H 1S -0.01141 -0.01124 0.00000 0.00803 0.00000 159 2S -0.00622 -0.01415 0.00000 0.00615 0.00000 160 22 O 1S -0.00590 0.00168 0.00357 0.00170 -0.00483 161 2S 0.01410 -0.00309 -0.00854 -0.00425 0.01161 162 2PX -0.01291 -0.00562 -0.00619 0.00033 -0.01693 163 2PY -0.00414 0.00141 -0.01824 -0.01210 0.02155 164 2PZ 0.01783 -0.02766 -0.01811 0.00238 -0.01058 165 3S 0.02266 -0.00615 -0.00633 -0.00259 0.01082 166 3PX -0.00677 -0.00570 -0.00675 0.00018 -0.01056 167 3PY -0.00349 0.00118 -0.01154 -0.00750 0.01423 168 3PZ 0.01210 -0.02039 -0.01160 0.00194 -0.00925 169 4XX -0.00063 -0.00043 -0.00011 0.00033 -0.00034 170 4YY -0.00039 0.00018 -0.00061 -0.00086 0.00096 171 4ZZ -0.00027 0.00047 0.00011 0.00031 -0.00027 172 4XY -0.00046 0.00004 -0.00052 -0.00032 -0.00030 173 4XZ 0.00027 -0.00042 -0.00001 -0.00003 -0.00046 174 4YZ 0.00059 -0.00079 -0.00078 0.00009 -0.00015 175 23 O 1S -0.00590 0.00169 -0.00357 0.00170 0.00483 176 2S 0.01411 -0.00309 0.00854 -0.00425 -0.01160 177 2PX -0.01292 -0.00561 0.00619 0.00033 0.01693 178 2PY 0.00412 -0.00138 -0.01825 0.01210 0.02155 179 2PZ 0.01783 -0.02766 0.01810 0.00239 0.01062 180 3S 0.02267 -0.00616 0.00633 -0.00258 -0.01081 181 3PX -0.00678 -0.00570 0.00675 0.00019 0.01056 182 3PY 0.00348 -0.00116 -0.01154 0.00750 0.01423 183 3PZ 0.01209 -0.02039 0.01159 0.00195 0.00928 184 4XX -0.00063 -0.00042 0.00011 0.00033 0.00034 185 4YY -0.00039 0.00018 0.00061 -0.00086 -0.00096 186 4ZZ -0.00027 0.00047 -0.00011 0.00031 0.00027 187 4XY 0.00046 -0.00004 -0.00052 0.00032 -0.00030 188 4XZ 0.00027 -0.00042 0.00001 -0.00003 0.00046 189 4YZ -0.00059 0.00079 -0.00077 -0.00009 -0.00015 156 157 158 159 160 156 20 H 1S 0.22297 157 2S 0.18170 0.19457 158 21 H 1S -0.04412 -0.08072 0.22321 159 2S -0.07769 -0.10052 0.17238 0.15803 160 22 O 1S 0.00745 0.00096 0.01181 0.00779 2.07635 161 2S -0.01737 -0.00245 -0.02769 -0.01874 -0.17785 162 2PX -0.01500 -0.05334 0.05141 0.08823 0.01658 163 2PY -0.01205 -0.03062 -0.01558 -0.03853 0.03716 164 2PZ -0.07827 -0.16299 0.02757 0.06667 0.00415 165 3S -0.03693 -0.00829 -0.04895 -0.02343 -0.25322 166 3PX -0.01853 -0.04823 0.04046 0.06176 0.00986 167 3PY -0.00737 -0.01949 -0.00748 -0.02164 0.02418 168 3PZ -0.06808 -0.12362 0.02861 0.06000 0.00308 169 4XX -0.00238 -0.00359 0.00702 0.00695 -0.01599 170 4YY 0.00031 -0.00168 -0.00020 -0.00299 -0.01235 171 4ZZ 0.00478 0.00434 -0.00182 -0.00213 -0.01221 172 4XY -0.00016 -0.00075 -0.00264 0.00022 0.00167 173 4XZ -0.00247 -0.00289 -0.00115 0.00024 0.00352 174 4YZ 0.00141 -0.00356 0.00022 0.00062 -0.00135 175 23 O 1S 0.00745 0.00096 0.01181 0.00779 0.00079 176 2S -0.01737 -0.00245 -0.02770 -0.01875 -0.00118 177 2PX -0.01501 -0.05336 0.05141 0.08824 0.00565 178 2PY 0.01208 0.03069 0.01556 0.03850 -0.01205 179 2PZ -0.07826 -0.16298 0.02758 0.06668 -0.00876 180 3S -0.03694 -0.00833 -0.04894 -0.02341 -0.01261 181 3PX -0.01854 -0.04825 0.04048 0.06178 0.00726 182 3PY 0.00739 0.01954 0.00747 0.02161 -0.00583 183 3PZ -0.06808 -0.12361 0.02861 0.06001 -0.00943 184 4XX -0.00238 -0.00359 0.00702 0.00695 0.00055 185 4YY 0.00031 -0.00168 -0.00021 -0.00299 0.00043 186 4ZZ 0.00478 0.00435 -0.00182 -0.00214 -0.00034 187 4XY 0.00016 0.00076 0.00265 -0.00023 -0.00073 188 4XZ -0.00247 -0.00289 -0.00115 0.00024 -0.00008 189 4YZ -0.00142 0.00355 -0.00022 -0.00062 0.00047 161 162 163 164 165 161 2S 0.49909 162 2PX -0.03465 0.59691 163 2PY -0.06579 0.01836 0.66117 164 2PZ -0.01393 0.12490 -0.06192 0.76152 165 3S 0.60527 -0.07871 -0.21727 0.00282 0.79034 166 3PX -0.02002 0.36489 0.02506 0.14682 -0.04822 167 3PY -0.04280 0.03273 0.43177 -0.06137 -0.14074 168 3PZ -0.01120 0.12764 -0.06323 0.51806 0.00359 169 4XX -0.00122 0.01707 -0.00249 0.00198 -0.00305 170 4YY -0.00863 -0.00312 0.03871 -0.00553 -0.01877 171 4ZZ -0.00926 -0.00356 -0.00386 0.00229 -0.01062 172 4XY -0.00359 0.02362 0.01032 0.00279 -0.00674 173 4XZ -0.00752 0.00279 -0.00149 0.01123 -0.00779 174 4YZ 0.00271 0.00364 0.00186 0.02784 0.00251 175 23 O 1S -0.00118 0.00565 0.01205 -0.00876 -0.01261 176 2S 0.00189 -0.01098 -0.03099 0.01815 0.02577 177 2PX -0.01097 -0.02884 0.00015 -0.01070 -0.04025 178 2PY 0.03099 -0.00014 0.13329 -0.01062 0.06307 179 2PZ 0.01817 -0.01070 0.01068 -0.00265 0.06599 180 3S 0.02576 -0.04021 -0.06308 0.06604 0.08389 181 3PX -0.01563 -0.02592 0.00347 -0.02790 -0.03272 182 3PY 0.01516 -0.00372 0.10565 -0.01718 0.03368 183 3PZ 0.01983 -0.01550 0.00543 0.00783 0.05562 184 4XX -0.00102 0.00270 -0.00344 0.00044 -0.00189 185 4YY -0.00134 -0.00022 0.00270 0.00131 -0.00564 186 4ZZ 0.00080 -0.00010 -0.00110 -0.00442 0.00139 187 4XY 0.00180 0.00076 0.00353 0.00080 0.00242 188 4XZ 0.00043 -0.00109 0.00288 0.00069 0.00028 189 4YZ -0.00102 0.00019 -0.00013 -0.00205 -0.00203 166 167 168 169 170 166 3PX 0.23308 167 3PY 0.02629 0.28508 168 3PZ 0.12470 -0.05364 0.35904 169 4XX 0.00998 -0.00072 0.00271 0.00111 170 4YY -0.00120 0.02486 -0.00535 -0.00022 0.00270 171 4ZZ -0.00197 -0.00277 0.00135 -0.00002 -0.00002 172 4XY 0.01420 0.00736 0.00326 0.00049 0.00040 173 4XZ 0.00244 -0.00129 0.00752 -0.00002 -0.00002 174 4YZ 0.00488 0.00050 0.01830 0.00002 0.00006 175 23 O 1S 0.00725 0.00583 -0.00942 0.00055 0.00043 176 2S -0.01564 -0.01517 0.01982 -0.00102 -0.00134 177 2PX -0.02593 0.00372 -0.01550 0.00270 -0.00021 178 2PY -0.00345 0.10564 -0.00538 0.00344 -0.00271 179 2PZ -0.02791 0.01722 0.00784 0.00044 0.00132 180 3S -0.03269 -0.03369 0.05565 -0.00189 -0.00564 181 3PX -0.02414 0.00556 -0.02279 0.00152 0.00066 182 3PY -0.00555 0.08068 -0.01058 0.00190 -0.00046 183 3PZ -0.02281 0.01062 0.01222 0.00059 0.00023 184 4XX 0.00152 -0.00190 0.00059 0.00040 -0.00025 185 4YY 0.00066 0.00046 0.00023 -0.00025 0.00081 186 4ZZ -0.00049 -0.00045 -0.00329 0.00002 -0.00017 187 4XY 0.00113 0.00267 0.00081 0.00010 0.00008 188 4XZ -0.00073 0.00184 0.00036 -0.00004 0.00014 189 4YZ 0.00076 -0.00040 -0.00134 0.00002 -0.00013 171 172 173 174 175 171 4ZZ 0.00067 172 4XY -0.00024 0.00141 173 4XZ 0.00004 0.00013 0.00052 174 4YZ 0.00011 0.00001 0.00033 0.00124 175 23 O 1S -0.00034 0.00073 -0.00008 -0.00047 2.07635 176 2S 0.00080 -0.00180 0.00042 0.00102 -0.17785 177 2PX -0.00010 -0.00076 -0.00110 -0.00019 0.01658 178 2PY 0.00110 0.00353 -0.00288 -0.00013 -0.03716 179 2PZ -0.00442 -0.00080 0.00069 0.00205 0.00413 180 3S 0.00139 -0.00241 0.00028 0.00203 -0.25321 181 3PX -0.00049 -0.00113 -0.00073 -0.00076 0.00986 182 3PY 0.00045 0.00267 -0.00184 -0.00040 -0.02418 183 3PZ -0.00329 -0.00081 0.00036 0.00134 0.00307 184 4XX 0.00002 -0.00010 -0.00004 -0.00002 -0.01599 185 4YY -0.00017 -0.00008 0.00014 0.00013 -0.01235 186 4ZZ 0.00008 -0.00005 -0.00005 -0.00005 -0.01221 187 4XY 0.00005 -0.00023 -0.00005 0.00015 -0.00167 188 4XZ -0.00005 0.00005 0.00001 0.00004 0.00352 189 4YZ 0.00005 0.00015 -0.00004 -0.00033 0.00135 176 177 178 179 180 176 2S 0.49909 177 2PX -0.03465 0.59695 178 2PY 0.06580 -0.01840 0.66112 179 2PZ -0.01389 0.12492 0.06186 0.76155 180 3S 0.60527 -0.07866 0.21728 0.00294 0.79033 181 3PX -0.02002 0.36493 -0.02513 0.14684 -0.04820 182 3PY 0.04281 -0.03279 0.43172 0.06132 0.14074 183 3PZ -0.01118 0.12765 0.06319 0.51808 0.00366 184 4XX -0.00122 0.01707 0.00249 0.00199 -0.00305 185 4YY -0.00863 -0.00312 -0.03871 -0.00552 -0.01877 186 4ZZ -0.00926 -0.00357 0.00387 0.00226 -0.01062 187 4XY 0.00359 -0.02362 0.01031 -0.00279 0.00674 188 4XZ -0.00752 0.00278 0.00149 0.01123 -0.00779 189 4YZ -0.00271 -0.00364 0.00185 -0.02784 -0.00252 181 182 183 184 185 181 3PX 0.23313 182 3PY -0.02635 0.28503 183 3PZ 0.12472 0.05360 0.35905 184 4XX 0.00998 0.00072 0.00271 0.00111 185 4YY -0.00119 -0.02486 -0.00535 -0.00022 0.00270 186 4ZZ -0.00197 0.00277 0.00133 -0.00002 -0.00002 187 4XY -0.01420 0.00736 -0.00326 -0.00049 -0.00040 188 4XZ 0.00244 0.00129 0.00751 -0.00002 -0.00002 189 4YZ -0.00488 0.00049 -0.01831 -0.00002 -0.00006 186 187 188 189 186 4ZZ 0.00067 187 4XY 0.00024 0.00141 188 4XZ 0.00004 -0.00013 0.00051 189 4YZ -0.00011 0.00001 -0.00033 0.00124 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05163 2 2S -0.01180 0.30549 3 2PX 0.00000 0.00000 0.39102 4 2PY 0.00000 0.00000 0.00000 0.38161 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40268 6 3S -0.03523 0.23673 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10926 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10333 10 4XX -0.00131 -0.00202 0.00000 0.00000 0.00000 11 4YY -0.00122 -0.00376 0.00000 0.00000 0.00000 12 4ZZ -0.00138 -0.00048 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 -0.00013 -0.00074 -0.00011 -0.00017 17 2S -0.00012 0.00318 0.01650 0.00243 0.00366 18 2PX -0.00077 0.01573 0.03696 0.00870 0.01207 19 2PY -0.00013 0.00243 0.00780 -0.00063 0.00180 20 2PZ -0.00018 0.00382 0.01203 0.00200 -0.00044 21 3S 0.00014 0.00144 0.01518 0.00106 0.00394 22 3PX -0.00088 0.01113 0.01096 0.00622 0.00798 23 3PY -0.00028 0.00249 0.00212 -0.00100 0.00084 24 3PZ -0.00014 0.00222 0.00628 0.00133 -0.00112 25 4XX -0.00005 0.00124 -0.00034 0.00068 0.00100 26 4YY 0.00000 -0.00021 -0.00023 -0.00001 -0.00007 27 4ZZ 0.00000 -0.00018 -0.00025 0.00003 -0.00008 28 4XY -0.00002 0.00047 0.00081 0.00012 0.00029 29 4XZ -0.00004 0.00073 0.00110 0.00029 0.00000 30 4YZ -0.00001 0.00012 0.00033 0.00003 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00005 -0.00012 -0.00001 33 2PX 0.00000 -0.00004 -0.00004 -0.00019 -0.00001 34 2PY 0.00000 -0.00009 -0.00006 -0.00028 -0.00001 35 2PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 36 3S 0.00001 -0.00018 0.00017 -0.00067 0.00004 37 3PX 0.00003 -0.00062 -0.00031 -0.00218 -0.00038 38 3PY 0.00006 -0.00090 0.00164 -0.00082 0.00040 39 3PZ 0.00001 -0.00017 -0.00041 -0.00046 -0.00014 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00004 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 -0.00015 0.00000 -0.00112 0.00000 47 2S -0.00015 0.00403 0.00000 0.02363 0.00000 48 2PX 0.00000 0.00000 0.00073 0.00000 0.00000 49 2PY -0.00112 0.02363 0.00000 0.07918 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00035 51 3S 0.00022 0.00380 0.00000 0.02826 0.00000 52 3PX 0.00000 0.00000 -0.00113 0.00000 0.00000 53 3PY -0.00135 0.01938 0.00000 0.03429 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00034 55 4XX 0.00000 -0.00022 0.00000 -0.00068 0.00000 56 4YY -0.00012 0.00265 0.00000 0.00266 0.00000 57 4ZZ 0.00000 -0.00027 0.00000 -0.00063 0.00000 58 4XY 0.00000 0.00000 0.00111 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 0.00116 61 5 H 1S -0.00162 0.02742 0.05775 0.01089 0.02742 62 2S -0.00069 0.01167 0.03814 0.00669 0.01781 63 6 H 1S -0.00162 0.02678 0.00080 0.01163 0.08383 64 2S -0.00053 0.00897 0.00056 0.00722 0.05637 65 7 H 1S 0.00000 -0.00012 -0.00010 -0.00033 -0.00005 66 2S 0.00012 -0.00212 -0.00103 -0.00468 -0.00087 67 8 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 68 2S 0.00014 -0.00235 0.00006 -0.00490 -0.00164 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00005 -0.00007 0.00000 -0.00016 71 2PX 0.00000 -0.00010 0.00001 0.00000 -0.00006 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 73 2PZ 0.00000 -0.00014 -0.00024 0.00000 -0.00029 74 3S 0.00005 -0.00045 0.00007 -0.00002 -0.00175 75 3PX 0.00011 -0.00179 -0.00033 0.00003 -0.00112 76 3PY 0.00000 -0.00006 -0.00010 0.00003 -0.00018 77 3PZ 0.00011 -0.00115 -0.00037 -0.00004 -0.00211 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00008 0.00014 0.00002 0.00021 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 88 2PX 0.00000 -0.00002 -0.00003 0.00001 -0.00005 89 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 90 2PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 91 3S 0.00001 -0.00035 -0.00069 -0.00026 -0.00033 92 3PX 0.00004 -0.00090 -0.00045 0.00023 -0.00117 93 3PY 0.00000 -0.00020 -0.00040 0.00006 -0.00059 94 3PZ 0.00001 -0.00023 -0.00060 -0.00045 0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00004 0.00029 0.00001 105 14 H 1S 0.00000 -0.00009 -0.00014 -0.00023 -0.00004 106 2S 0.00010 -0.00158 -0.00234 -0.00377 -0.00061 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00026 -0.00061 -0.00022 0.00008 113 3PX 0.00002 -0.00057 -0.00070 -0.00022 0.00005 114 3PY 0.00000 -0.00006 -0.00047 -0.00001 0.00000 115 3PZ 0.00000 -0.00002 -0.00005 -0.00006 -0.00011 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00002 -0.00003 -0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00005 -0.00025 0.00000 0.00000 126 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 127 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 128 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 129 3S 0.00007 -0.00122 -0.00360 0.00000 -0.00027 130 3PX 0.00009 -0.00061 -0.00038 0.00000 0.00000 131 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 132 3PZ 0.00000 -0.00007 -0.00041 0.00000 0.00004 133 4XX 0.00000 0.00003 0.00017 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00010 -0.00012 0.00003 0.00011 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00001 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.33246 7 3PX 0.00000 0.10036 8 3PY 0.00000 0.00000 0.08717 9 3PZ 0.00000 0.00000 0.00000 0.08588 10 4XX -0.00097 0.00000 0.00000 0.00000 0.00123 11 4YY -0.00295 0.00000 0.00000 0.00000 -0.00011 12 4ZZ -0.00029 0.00000 0.00000 0.00000 -0.00011 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 0.00089 -0.00049 -0.00013 -0.00006 -0.00004 17 2S -0.00057 0.01219 0.00098 0.00214 0.00116 18 2PX 0.02744 0.01500 0.00613 0.00907 -0.00013 19 2PY 0.00565 0.00475 0.00061 0.00100 0.00065 20 2PZ 0.00496 0.00784 0.00143 -0.00181 0.00111 21 3S -0.02473 0.00085 -0.00133 -0.00131 0.00185 22 3PX 0.01916 0.00111 0.00520 0.00726 0.00013 23 3PY 0.00293 0.00016 0.00040 -0.00003 0.00045 24 3PZ 0.00051 0.00420 0.00102 0.00017 0.00076 25 4XX 0.00248 -0.00003 0.00058 0.00082 0.00008 26 4YY -0.00117 -0.00054 -0.00022 -0.00015 -0.00005 27 4ZZ -0.00034 -0.00017 -0.00007 -0.00037 -0.00004 28 4XY 0.00032 0.00014 0.00017 0.00010 -0.00003 29 4XZ 0.00058 0.00019 0.00012 0.00012 -0.00006 30 4YZ 0.00007 0.00010 0.00003 0.00000 0.00002 31 3 C 1S -0.00001 0.00000 0.00006 0.00000 0.00000 32 2S -0.00085 -0.00075 -0.00189 -0.00014 0.00000 33 2PX -0.00014 -0.00020 -0.00220 -0.00015 0.00000 34 2PY -0.00358 -0.00068 -0.00405 -0.00011 0.00000 35 2PZ -0.00026 -0.00031 -0.00030 -0.00007 0.00000 36 3S -0.00204 0.00002 -0.00215 0.00003 0.00000 37 3PX -0.00067 -0.00007 -0.00462 -0.00076 0.00001 38 3PY -0.00773 0.00173 -0.00356 0.00036 0.00007 39 3PZ -0.00097 -0.00107 -0.00059 -0.00077 0.00001 40 4XX -0.00006 0.00000 -0.00021 0.00000 0.00000 41 4YY 0.00030 0.00003 0.00050 0.00000 0.00000 42 4ZZ -0.00007 -0.00002 -0.00011 0.00000 0.00000 43 4XY 0.00004 0.00001 0.00014 0.00001 0.00000 44 4XZ 0.00002 0.00001 -0.00004 -0.00001 0.00000 45 4YZ 0.00001 0.00000 0.00004 0.00000 0.00000 46 4 C 1S 0.00022 0.00000 -0.00135 0.00000 0.00000 47 2S 0.00380 0.00000 0.01938 0.00000 -0.00022 48 2PX 0.00000 -0.00113 0.00000 0.00000 0.00000 49 2PY 0.02825 0.00000 0.03429 0.00000 -0.00068 50 2PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 51 3S -0.00293 0.00000 0.01681 0.00000 -0.00104 52 3PX 0.00000 -0.00422 0.00000 0.00000 0.00000 53 3PY 0.01681 0.00000 0.01493 0.00000 -0.00166 54 3PZ 0.00000 0.00000 0.00000 -0.00152 0.00000 55 4XX -0.00104 0.00000 -0.00166 0.00000 0.00001 56 4YY 0.00396 0.00000 0.00191 0.00000 -0.00002 57 4ZZ -0.00123 0.00000 -0.00120 0.00000 0.00000 58 4XY 0.00000 0.00079 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 0.00073 0.00000 61 5 H 1S 0.03084 0.04034 0.00768 0.01688 0.00227 62 2S 0.00144 0.04209 0.00692 0.01655 0.00295 63 6 H 1S 0.03227 0.00051 0.00741 0.05363 -0.00093 64 2S 0.00388 0.00054 0.00658 0.05408 -0.00262 65 7 H 1S -0.00160 -0.00111 -0.00242 -0.00024 0.00000 66 2S -0.00623 -0.00266 -0.00716 -0.00141 0.00002 67 8 H 1S -0.00221 -0.00002 -0.00232 -0.00106 0.00000 68 2S -0.00810 0.00005 -0.00735 -0.00343 0.00020 69 9 C 1S 0.00006 0.00007 0.00000 0.00015 0.00000 70 2S -0.00090 -0.00099 0.00005 -0.00175 0.00000 71 2PX -0.00220 0.00003 0.00011 0.00059 -0.00001 72 2PY -0.00001 0.00002 -0.00002 -0.00007 0.00000 73 2PZ -0.00161 -0.00270 0.00008 -0.00106 -0.00001 74 3S 0.00184 0.00131 0.00008 -0.00267 -0.00007 75 3PX -0.00931 -0.00027 0.00028 -0.00022 -0.00006 76 3PY -0.00024 -0.00015 0.00036 -0.00029 -0.00001 77 3PZ -0.00129 -0.00090 0.00001 -0.00160 -0.00015 78 4XX 0.00008 0.00003 0.00000 0.00016 0.00000 79 4YY -0.00007 -0.00005 0.00000 -0.00008 0.00000 80 4ZZ 0.00003 0.00016 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 82 4XZ 0.00011 0.00010 0.00000 0.00013 0.00000 83 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 84 10 H 1S 0.00005 0.00012 0.00002 -0.00002 0.00000 85 2S 0.00069 0.00112 0.00018 0.00055 0.00001 86 11 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 87 2S -0.00032 -0.00014 -0.00026 -0.00007 0.00000 88 2PX -0.00112 -0.00029 0.00056 -0.00044 0.00000 89 2PY -0.00009 -0.00027 0.00005 0.00001 0.00000 90 2PZ -0.00043 -0.00003 -0.00063 -0.00019 0.00000 91 3S -0.00344 -0.00255 -0.00143 -0.00089 -0.00002 92 3PX -0.00570 -0.00045 0.00204 -0.00171 -0.00003 93 3PY -0.00117 -0.00119 0.00000 -0.00097 -0.00005 94 3PZ -0.00126 -0.00119 -0.00149 -0.00016 0.00001 95 4XX 0.00002 0.00001 0.00001 0.00001 0.00000 96 4YY 0.00003 0.00000 0.00003 -0.00001 0.00000 97 4ZZ -0.00003 0.00000 -0.00005 0.00000 0.00000 98 4XY -0.00002 0.00000 0.00001 0.00001 0.00000 99 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 100 4YZ -0.00001 -0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00007 0.00006 -0.00005 0.00000 103 13 H 1S 0.00009 0.00001 0.00024 0.00000 0.00000 104 2S 0.00136 0.00025 0.00279 0.00003 0.00000 105 14 H 1S -0.00331 -0.00183 -0.00074 -0.00049 -0.00001 106 2S -0.01005 -0.00528 -0.00407 -0.00138 -0.00032 107 15 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 108 2S -0.00021 -0.00010 -0.00005 0.00000 0.00000 109 2PX -0.00094 -0.00071 -0.00033 0.00002 0.00000 110 2PY 0.00003 -0.00015 -0.00006 0.00003 0.00000 111 2PZ -0.00006 -0.00004 0.00000 -0.00002 0.00000 112 3S -0.00160 -0.00111 -0.00103 0.00023 -0.00004 113 3PX -0.00301 -0.00150 -0.00059 0.00009 0.00000 114 3PY 0.00050 -0.00032 -0.00021 0.00003 -0.00004 115 3PZ -0.00021 -0.00014 -0.00013 -0.00035 0.00000 116 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 117 4YY 0.00000 -0.00003 0.00002 0.00000 0.00000 118 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 119 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00003 0.00003 -0.00001 -0.00001 0.00000 123 2S 0.00049 0.00018 -0.00033 -0.00008 0.00001 124 17 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 125 2S -0.00185 -0.00401 0.00000 -0.00005 0.00003 126 2PX -0.00210 -0.00288 -0.00001 0.00017 0.00013 127 2PY 0.00000 0.00000 -0.00017 0.00000 0.00000 128 2PZ -0.00010 -0.00052 0.00000 -0.00055 0.00001 129 3S -0.00600 -0.01107 -0.00001 -0.00066 0.00035 130 3PX -0.00019 0.00081 0.00000 -0.00017 0.00048 131 3PY 0.00001 0.00001 0.00003 0.00000 0.00000 132 3PZ -0.00019 -0.00086 0.00000 -0.00034 0.00005 133 4XX 0.00013 0.00066 0.00000 0.00001 0.00000 134 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 135 4ZZ 0.00001 -0.00009 0.00000 -0.00001 0.00000 136 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 137 4XZ -0.00003 -0.00005 0.00000 -0.00005 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00012 0.00003 -0.00004 -0.00040 0.00000 140 2S 0.00061 0.00138 0.00008 -0.00108 -0.00007 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 -0.00006 0.00001 0.00000 0.00000 147 3PX 0.00002 0.00003 0.00001 0.00001 0.00000 148 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 -0.00006 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 0.00000 0.00000 0.00000 162 2PX 0.00003 0.00010 0.00001 0.00001 0.00000 163 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 165 3S 0.00016 0.00050 0.00002 0.00000 0.00000 166 3PX 0.00066 0.00145 0.00007 0.00007 0.00000 167 3PY -0.00005 -0.00007 0.00001 0.00000 0.00000 168 3PZ -0.00005 -0.00010 0.00000 0.00014 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00004 0.00003 0.00002 0.00000 0.00000 182 3PY 0.00003 0.00008 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00014 0.00142 13 4XY 0.00000 0.00000 0.00084 14 4XZ 0.00000 0.00000 0.00000 0.00095 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 16 2 C 1S 0.00000 0.00000 -0.00003 -0.00003 -0.00001 17 2S -0.00016 -0.00014 0.00049 0.00065 0.00011 18 2PX -0.00036 -0.00022 0.00074 0.00107 0.00029 19 2PY -0.00001 0.00001 0.00012 0.00026 0.00003 20 2PZ -0.00008 -0.00008 0.00028 0.00001 0.00000 21 3S -0.00030 -0.00066 0.00021 0.00030 0.00005 22 3PX -0.00051 -0.00028 0.00011 0.00014 0.00010 23 3PY -0.00031 -0.00003 0.00026 0.00003 0.00006 24 3PZ -0.00012 -0.00036 0.00008 0.00012 0.00002 25 4XX -0.00005 -0.00003 -0.00004 -0.00008 0.00001 26 4YY 0.00002 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 28 4XY 0.00000 -0.00002 0.00000 0.00003 0.00000 29 4XZ -0.00001 0.00000 0.00002 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 36 3S 0.00001 -0.00002 0.00003 0.00000 0.00001 37 3PX -0.00004 0.00005 0.00006 0.00000 0.00004 38 3PY 0.00003 -0.00008 0.00003 0.00001 0.00001 39 3PZ -0.00002 0.00001 0.00004 0.00000 0.00000 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 -0.00012 0.00000 0.00000 0.00000 0.00000 47 2S 0.00265 -0.00027 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00111 0.00000 0.00000 49 2PY 0.00266 -0.00063 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00116 51 3S 0.00396 -0.00123 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00079 0.00000 0.00000 53 3PY 0.00191 -0.00120 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 55 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 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 -0.00015 61 5 H 1S -0.00082 -0.00030 0.00131 0.00272 0.00054 62 2S -0.00140 -0.00072 0.00028 0.00060 0.00013 63 6 H 1S -0.00088 0.00551 0.00003 0.00016 0.00192 64 2S -0.00150 0.00555 0.00000 0.00005 0.00044 65 7 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 66 2S -0.00009 0.00017 0.00021 -0.00002 0.00012 67 8 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 68 2S -0.00015 0.00002 0.00000 0.00000 0.00031 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00002 0.00000 0.00001 0.00000 71 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 74 3S -0.00007 0.00025 0.00000 0.00008 0.00000 75 3PX -0.00011 0.00031 0.00000 0.00005 0.00000 76 3PY 0.00000 0.00002 -0.00003 0.00000 -0.00003 77 3PZ -0.00009 0.00036 0.00000 0.00016 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00003 0.00000 -0.00001 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00002 0.00004 0.00000 -0.00002 -0.00001 92 3PX -0.00005 0.00013 0.00000 0.00001 0.00002 93 3PY 0.00003 0.00002 0.00000 -0.00001 0.00001 94 3PZ -0.00002 0.00003 0.00001 -0.00001 -0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 106 2S 0.00060 -0.00010 0.00011 -0.00002 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 0.00000 0.00002 -0.00002 0.00000 0.00000 113 3PX -0.00002 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00005 -0.00004 0.00000 0.00003 0.00000 130 3PX -0.00014 -0.00009 0.00000 0.00003 0.00000 131 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 132 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00005 0.00000 -0.00002 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05287 17 2S -0.01123 0.30940 18 2PX 0.00000 0.00000 0.38703 19 2PY 0.00000 0.00000 0.00000 0.40666 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38860 21 3S -0.04033 0.24302 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09178 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09238 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09517 25 4XX -0.00107 -0.00535 0.00000 0.00000 0.00000 26 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00453 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 0.00000 -0.00012 0.00000 33 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 34 2PY 0.00000 -0.00012 0.00000 -0.00025 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00010 -0.00073 0.00000 -0.00075 0.00000 37 3PX 0.00000 0.00000 -0.00087 0.00000 0.00000 38 3PY 0.00016 -0.00026 0.00000 0.00249 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00004 -0.00009 -0.00001 48 2PX 0.00000 -0.00005 -0.00004 -0.00006 -0.00002 49 2PY 0.00000 -0.00012 -0.00019 -0.00028 -0.00004 50 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 51 3S -0.00001 -0.00085 -0.00014 -0.00358 -0.00026 52 3PX 0.00000 -0.00075 -0.00020 -0.00068 -0.00031 53 3PY 0.00006 -0.00189 -0.00220 -0.00404 -0.00030 54 3PZ 0.00000 -0.00014 -0.00015 -0.00011 -0.00007 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 61 5 H 1S 0.00000 -0.00012 -0.00047 0.00000 0.00000 62 2S 0.00012 -0.00212 -0.00746 0.00000 0.00004 63 6 H 1S 0.00000 -0.00011 -0.00018 0.00000 -0.00029 64 2S 0.00013 -0.00215 -0.00236 -0.00001 -0.00532 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00009 0.00015 0.00014 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00008 0.00006 0.00013 0.00012 69 9 C 1S 0.00000 -0.00017 -0.00001 -0.00025 -0.00117 70 2S -0.00020 0.00498 0.00024 0.00469 0.02362 71 2PX -0.00001 0.00019 0.00330 0.00011 0.00066 72 2PY -0.00023 0.00480 0.00016 -0.00061 0.01712 73 2PZ -0.00108 0.02094 0.00072 0.01456 0.05292 74 3S 0.00094 0.00041 -0.00010 0.00847 0.02039 75 3PX -0.00001 0.00019 0.00193 0.00007 0.00018 76 3PY -0.00032 0.00246 0.00020 0.00022 0.01290 77 3PZ 0.00005 0.01104 0.00002 0.00641 0.01326 78 4XX 0.00000 -0.00015 0.00001 -0.00008 -0.00042 79 4YY 0.00000 -0.00023 0.00000 -0.00011 -0.00055 80 4ZZ -0.00008 0.00178 0.00006 0.00147 0.00038 81 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 82 4XZ 0.00000 0.00003 0.00096 0.00003 0.00005 83 4YZ -0.00006 0.00097 0.00003 0.00001 0.00180 84 10 H 1S 0.00000 -0.00012 0.00000 0.00000 -0.00054 85 2S 0.00016 -0.00233 -0.00009 0.00000 -0.00919 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00009 0.00000 -0.00023 -0.00019 88 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 89 2PY 0.00000 -0.00026 0.00000 -0.00048 -0.00039 90 2PZ 0.00000 -0.00008 0.00000 -0.00007 -0.00011 91 3S -0.00003 -0.00096 0.00006 -0.00479 0.00019 92 3PX 0.00000 -0.00001 -0.00134 -0.00002 0.00001 93 3PY 0.00005 -0.00187 0.00003 -0.00436 0.00111 94 3PZ -0.00006 -0.00045 0.00003 -0.00027 0.00047 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00003 0.00000 0.00008 0.00009 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00010 0.00000 0.00017 0.00033 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00003 0.00000 0.00007 0.00000 105 14 H 1S -0.00169 0.02762 0.00002 0.09585 0.00014 106 2S -0.00127 0.01214 0.00002 0.06295 0.00013 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00005 -0.00009 -0.00004 109 2PX 0.00000 -0.00002 0.00000 -0.00003 -0.00002 110 2PY 0.00000 -0.00013 -0.00016 -0.00029 -0.00009 111 2PZ 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 112 3S -0.00001 -0.00119 -0.00022 -0.00334 -0.00022 113 3PX -0.00001 -0.00021 0.00004 -0.00023 -0.00039 114 3PY 0.00007 -0.00205 -0.00112 -0.00368 -0.00052 115 3PZ -0.00001 -0.00031 0.00017 -0.00006 -0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00007 0.00007 0.00012 0.00015 124 17 C 1S 0.00000 -0.00014 -0.00064 -0.00013 -0.00035 125 2S -0.00014 0.00373 0.01432 0.00261 0.00827 126 2PX -0.00055 0.01143 0.01725 0.00645 0.01912 127 2PY -0.00012 0.00267 0.00741 -0.00071 0.00413 128 2PZ -0.00039 0.00808 0.02085 0.00372 0.00453 129 3S 0.00077 0.00411 0.01593 0.00489 0.00805 130 3PX 0.00006 0.00339 0.00185 0.00341 0.01172 131 3PY -0.00018 0.00117 0.00452 0.00084 0.00310 132 3PZ -0.00017 0.00673 0.01024 0.00201 -0.00129 133 4XX -0.00003 0.00075 -0.00065 0.00038 0.00131 134 4YY 0.00000 -0.00022 -0.00033 -0.00001 -0.00021 135 4ZZ 0.00000 -0.00003 0.00020 0.00010 -0.00047 136 4XY -0.00002 0.00038 0.00040 0.00010 0.00046 137 4XZ -0.00006 0.00114 0.00137 0.00049 0.00025 138 4YZ -0.00001 0.00020 0.00033 0.00007 0.00006 139 18 H 1S 0.00000 -0.00012 -0.00015 0.00000 -0.00039 140 2S 0.00017 -0.00239 -0.00234 0.00000 -0.00679 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00018 0.00002 0.00000 147 3PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 148 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00004 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00004 0.00008 0.00001 -0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 162 2PX 0.00000 -0.00003 -0.00021 0.00000 -0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 165 3S 0.00001 -0.00046 -0.00200 0.00001 0.00006 166 3PX 0.00006 -0.00163 -0.00549 -0.00005 -0.00019 167 3PY 0.00000 -0.00004 -0.00005 -0.00005 -0.00001 168 3PZ 0.00001 -0.00023 -0.00075 -0.00002 0.00031 169 4XX 0.00000 0.00001 0.00009 0.00000 0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.38370 22 3PX 0.00000 0.07434 23 3PY 0.00000 0.00000 0.08481 24 3PZ 0.00000 0.00000 0.00000 0.08207 25 4XX -0.00518 0.00000 0.00000 0.00000 0.00138 26 4YY 0.00243 0.00000 0.00000 0.00000 -0.00021 27 4ZZ -0.00399 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00010 0.00000 0.00016 0.00000 0.00000 32 2S -0.00073 0.00000 -0.00026 0.00000 0.00000 33 2PX 0.00000 -0.00087 0.00000 0.00000 0.00000 34 2PY -0.00075 0.00000 0.00249 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 36 3S -0.00203 0.00000 0.00230 0.00000 -0.00002 37 3PX 0.00000 -0.00308 0.00000 0.00000 0.00000 38 3PY 0.00230 0.00000 0.00973 0.00000 -0.00004 39 3PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 40 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 41 4YY 0.00001 0.00000 -0.00004 0.00000 0.00000 42 4ZZ -0.00002 0.00000 -0.00009 0.00000 0.00000 43 4XY 0.00000 -0.00005 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 -0.00006 0.00000 46 4 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 47 2S -0.00018 -0.00062 -0.00090 -0.00017 0.00000 48 2PX 0.00017 -0.00031 0.00164 -0.00041 0.00000 49 2PY -0.00067 -0.00218 -0.00082 -0.00047 -0.00001 50 2PZ 0.00004 -0.00038 0.00040 -0.00014 0.00000 51 3S -0.00204 -0.00067 -0.00772 -0.00097 -0.00006 52 3PX 0.00002 -0.00007 0.00173 -0.00107 0.00000 53 3PY -0.00215 -0.00462 -0.00356 -0.00059 -0.00021 54 3PZ 0.00003 -0.00076 0.00036 -0.00077 0.00000 55 4XX 0.00000 0.00001 0.00007 0.00001 0.00000 56 4YY 0.00001 -0.00004 0.00003 -0.00002 0.00000 57 4ZZ -0.00002 0.00005 -0.00008 0.00001 0.00000 58 4XY 0.00003 0.00006 0.00003 0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00001 0.00004 0.00001 0.00000 0.00000 61 5 H 1S -0.00123 -0.00262 0.00011 -0.00002 0.00010 62 2S -0.00205 -0.01062 0.00031 0.00005 0.00068 63 6 H 1S -0.00189 -0.00206 0.00001 -0.00122 -0.00001 64 2S -0.00811 -0.00509 -0.00007 -0.00716 -0.00029 65 7 H 1S 0.00001 0.00011 -0.00007 0.00000 0.00000 66 2S 0.00021 0.00094 0.00000 0.00002 0.00000 67 8 H 1S 0.00000 0.00011 -0.00009 0.00001 0.00000 68 2S -0.00001 0.00076 -0.00039 0.00040 0.00001 69 9 C 1S -0.00037 -0.00001 -0.00057 -0.00142 0.00000 70 2S 0.00659 0.00015 0.00559 0.01670 -0.00032 71 2PX -0.00008 0.00423 -0.00008 0.00033 0.00001 72 2PY 0.00403 0.00010 -0.00174 0.01098 -0.00010 73 2PZ 0.02753 0.00033 0.00841 0.01575 -0.00067 74 3S -0.02481 -0.00021 0.00386 0.01532 -0.00042 75 3PX 0.00004 0.00330 -0.00005 -0.00002 -0.00003 76 3PY 0.00288 0.00015 -0.00111 0.00944 -0.00047 77 3PZ 0.00644 -0.00003 0.00237 0.00253 -0.00074 78 4XX -0.00040 -0.00001 -0.00017 -0.00036 0.00001 79 4YY -0.00045 -0.00001 -0.00043 -0.00082 0.00000 80 4ZZ 0.00251 0.00003 0.00084 0.00026 0.00000 81 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 82 4XZ 0.00000 0.00050 0.00000 0.00001 0.00000 83 4YZ 0.00062 0.00000 0.00009 0.00027 -0.00003 84 10 H 1S -0.00265 -0.00002 0.00000 -0.00402 0.00000 85 2S -0.00981 -0.00013 0.00001 -0.01569 0.00021 86 11 C 1S 0.00005 0.00000 0.00009 0.00011 0.00000 87 2S -0.00089 -0.00002 -0.00139 -0.00187 0.00000 88 2PX -0.00002 -0.00073 -0.00003 -0.00003 0.00000 89 2PY -0.00179 -0.00004 -0.00033 -0.00357 0.00000 90 2PZ -0.00123 -0.00001 -0.00001 -0.00073 0.00000 91 3S -0.00033 0.00011 -0.00793 -0.00055 -0.00006 92 3PX -0.00005 -0.00290 -0.00006 -0.00005 -0.00001 93 3PY -0.00241 0.00002 -0.00218 -0.00028 -0.00017 94 3PZ -0.00155 0.00004 -0.00034 0.00004 -0.00001 95 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4YY 0.00005 0.00000 0.00009 0.00010 0.00000 97 4ZZ 0.00003 0.00000 0.00008 0.00006 0.00000 98 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 100 4YZ 0.00021 0.00000 0.00020 0.00015 0.00000 101 12 H 1S 0.00007 0.00000 0.00004 0.00018 0.00000 102 2S 0.00109 0.00002 0.00092 0.00227 0.00000 103 13 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 104 2S 0.00022 0.00000 -0.00015 0.00000 0.00000 105 14 H 1S 0.04031 -0.00002 0.05217 0.00003 -0.00097 106 2S 0.02400 0.00001 0.04946 0.00014 -0.00242 107 15 C 1S 0.00002 0.00002 0.00003 0.00003 0.00000 108 2S -0.00067 -0.00072 -0.00093 -0.00054 0.00000 109 2PX 0.00013 -0.00006 0.00076 -0.00022 0.00000 110 2PY -0.00187 -0.00140 -0.00064 -0.00175 -0.00001 111 2PZ -0.00047 -0.00073 0.00036 0.00002 0.00000 112 3S -0.00363 0.00016 -0.00547 -0.00117 -0.00006 113 3PX -0.00009 -0.00006 0.00026 -0.00095 -0.00003 114 3PY -0.00554 -0.00130 -0.00253 -0.00261 -0.00012 115 3PZ -0.00152 -0.00057 0.00016 -0.00037 0.00002 116 4XX 0.00002 0.00003 0.00013 0.00004 0.00000 117 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 118 4ZZ 0.00000 0.00003 -0.00011 0.00001 0.00000 119 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 120 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 121 4YZ 0.00007 0.00007 0.00006 -0.00001 0.00000 122 16 H 1S 0.00006 0.00008 -0.00004 0.00008 0.00000 123 2S 0.00069 0.00068 -0.00011 0.00097 0.00001 124 17 C 1S 0.00037 -0.00033 -0.00008 -0.00060 -0.00002 125 2S 0.00170 0.00912 0.00181 0.00715 0.00063 126 2PX 0.01549 0.00331 0.00443 0.01115 -0.00025 127 2PY 0.00282 0.00480 -0.00072 0.00412 0.00035 128 2PZ 0.01565 0.01179 0.00349 -0.00224 0.00084 129 3S -0.01348 0.00582 0.00113 0.00466 0.00115 130 3PX -0.00818 -0.00179 0.00034 0.00636 0.00035 131 3PY 0.00160 0.00429 -0.00055 0.00337 0.00025 132 3PZ 0.00967 0.00660 0.00152 -0.00334 0.00068 133 4XX 0.00322 -0.00060 0.00069 0.00169 0.00004 134 4YY -0.00076 -0.00031 -0.00028 -0.00060 -0.00004 135 4ZZ -0.00157 0.00027 -0.00036 -0.00083 -0.00003 136 4XY 0.00021 0.00002 0.00021 0.00015 -0.00002 137 4XZ 0.00111 0.00011 0.00026 -0.00006 -0.00008 138 4YZ 0.00015 0.00014 0.00007 0.00000 0.00001 139 18 H 1S -0.00455 -0.00151 -0.00011 -0.00296 0.00000 140 2S -0.01866 -0.00446 -0.00027 -0.01291 -0.00013 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 -0.00001 -0.00005 -0.00001 0.00000 143 2PX 0.00011 -0.00004 -0.00004 -0.00004 0.00000 144 2PY -0.00003 -0.00005 -0.00003 0.00000 0.00000 145 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 146 3S 0.00021 0.00046 -0.00013 -0.00006 0.00000 147 3PX -0.00046 -0.00023 -0.00055 -0.00008 0.00000 148 3PY -0.00062 0.00024 -0.00001 0.00002 -0.00001 149 3PZ 0.00016 0.00011 0.00004 0.00038 0.00000 150 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 151 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00003 0.00000 0.00002 0.00000 0.00000 153 4XY -0.00002 -0.00002 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00008 -0.00002 0.00007 -0.00005 0.00000 157 2S 0.00217 0.00010 0.00108 -0.00065 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00020 -0.00010 -0.00007 0.00000 0.00000 160 22 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 161 2S 0.00036 0.00029 0.00011 -0.00005 0.00000 162 2PX -0.00339 -0.00287 -0.00025 -0.00038 0.00002 163 2PY -0.00007 0.00015 -0.00030 -0.00003 0.00000 164 2PZ -0.00089 -0.00013 -0.00007 0.00068 0.00000 165 3S 0.00024 0.00010 0.00042 -0.00031 0.00007 166 3PX -0.01897 -0.01007 -0.00100 -0.00136 0.00068 167 3PY -0.00034 0.00050 -0.00135 -0.00010 -0.00001 168 3PZ -0.00472 -0.00083 -0.00027 0.00413 0.00004 169 4XX -0.00009 0.00034 0.00000 0.00001 0.00001 170 4YY 0.00012 -0.00017 0.00000 0.00003 0.00000 171 4ZZ -0.00003 -0.00006 0.00000 -0.00001 0.00000 172 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 173 4XZ -0.00001 0.00003 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00005 0.00000 0.00000 178 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00036 -0.00009 -0.00013 -0.00008 0.00000 181 3PX 0.00007 0.00019 -0.00024 0.00003 0.00000 182 3PY -0.00007 0.00044 0.00015 0.00006 0.00000 183 3PZ -0.00005 0.00001 -0.00011 0.00012 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00023 0.00137 28 4XY 0.00000 0.00000 0.00064 29 4XZ 0.00000 0.00000 0.00000 0.00117 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 38 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 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 0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00030 -0.00007 0.00004 0.00002 0.00001 52 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 53 3PY 0.00050 -0.00011 0.00014 -0.00004 0.00004 54 3PZ 0.00000 0.00000 0.00001 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00015 -0.00012 -0.00002 -0.00001 0.00000 63 6 H 1S 0.00000 0.00004 0.00000 0.00005 0.00000 64 2S -0.00011 0.00065 -0.00001 0.00013 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 69 9 C 1S 0.00000 -0.00009 0.00000 0.00000 -0.00006 70 2S -0.00021 0.00205 0.00001 0.00004 0.00102 71 2PX 0.00000 0.00008 0.00020 0.00106 0.00003 72 2PY -0.00009 0.00147 0.00000 0.00002 0.00001 73 2PZ -0.00023 0.00064 0.00002 0.00008 0.00190 74 3S -0.00139 0.00317 0.00000 0.00002 0.00045 75 3PX 0.00000 0.00008 0.00013 0.00106 0.00000 76 3PY -0.00019 0.00094 0.00000 0.00001 -0.00005 77 3PZ -0.00061 0.00064 0.00000 0.00001 0.00020 78 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 79 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 80 4ZZ -0.00012 0.00009 0.00000 0.00000 -0.00005 81 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 82 4XZ 0.00000 0.00000 0.00003 -0.00004 0.00000 83 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00001 84 10 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 85 2S -0.00023 0.00023 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00001 0.00000 0.00000 0.00002 88 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 89 2PY 0.00008 -0.00001 0.00000 0.00000 0.00009 90 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 91 3S 0.00037 -0.00010 0.00000 0.00000 0.00010 92 3PX 0.00000 0.00001 0.00003 0.00020 0.00000 93 3PY 0.00051 -0.00010 0.00000 0.00000 0.00015 94 3PZ 0.00001 0.00002 0.00000 0.00000 0.00004 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 -0.00002 0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00739 -0.00104 0.00000 0.00000 0.00003 106 2S 0.00672 -0.00269 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 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00004 -0.00001 0.00003 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00026 -0.00005 0.00004 0.00001 0.00003 113 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PY 0.00043 -0.00015 0.00008 -0.00003 0.00006 115 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 125 2S -0.00020 0.00011 0.00039 0.00121 0.00025 126 2PX -0.00036 0.00003 0.00036 0.00102 0.00044 127 2PY -0.00001 0.00019 0.00009 0.00052 0.00005 128 2PZ -0.00011 -0.00038 0.00053 0.00021 0.00013 129 3S -0.00093 0.00042 0.00022 0.00075 0.00012 130 3PX -0.00081 0.00025 0.00002 0.00009 0.00012 131 3PY -0.00018 0.00007 0.00011 0.00016 0.00004 132 3PZ -0.00025 -0.00048 0.00012 -0.00002 -0.00001 133 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 134 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 135 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00002 136 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 137 4XZ -0.00001 0.00000 0.00004 0.00004 0.00001 138 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00006 0.00000 0.00002 0.00000 140 2S -0.00015 0.00064 0.00000 -0.00003 -0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 -0.00002 0.00000 166 3PX -0.00006 -0.00005 -0.00002 -0.00004 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05287 32 2S -0.01123 0.30940 33 2PX 0.00000 0.00000 0.38702 34 2PY 0.00000 0.00000 0.00000 0.40666 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38860 36 3S -0.04033 0.24302 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09180 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09237 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09516 40 4XX -0.00107 -0.00535 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00453 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 -0.00012 -0.00077 -0.00013 -0.00018 47 2S -0.00013 0.00318 0.01573 0.00243 0.00382 48 2PX -0.00074 0.01649 0.03691 0.00780 0.01204 49 2PY -0.00011 0.00244 0.00870 -0.00063 0.00200 50 2PZ -0.00017 0.00367 0.01209 0.00181 -0.00044 51 3S 0.00089 -0.00057 0.02742 0.00566 0.00497 52 3PX -0.00049 0.01218 0.01497 0.00476 0.00784 53 3PY -0.00013 0.00098 0.00614 0.00061 0.00143 54 3PZ -0.00006 0.00214 0.00909 0.00100 -0.00181 55 4XX -0.00004 0.00116 -0.00013 0.00065 0.00111 56 4YY 0.00000 -0.00016 -0.00036 -0.00001 -0.00008 57 4ZZ 0.00000 -0.00014 -0.00022 0.00001 -0.00008 58 4XY -0.00003 0.00049 0.00074 0.00011 0.00028 59 4XZ -0.00003 0.00065 0.00107 0.00026 0.00000 60 4YZ -0.00001 0.00011 0.00029 0.00003 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00015 0.00014 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00008 0.00006 0.00013 0.00012 65 7 H 1S 0.00000 -0.00012 -0.00047 0.00000 0.00000 66 2S 0.00012 -0.00212 -0.00746 0.00000 0.00004 67 8 H 1S 0.00000 -0.00011 -0.00018 0.00000 -0.00029 68 2S 0.00013 -0.00215 -0.00235 -0.00001 -0.00533 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00009 0.00000 -0.00023 -0.00019 71 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 72 2PY 0.00000 -0.00026 0.00000 -0.00048 -0.00039 73 2PZ 0.00000 -0.00008 0.00000 -0.00007 -0.00011 74 3S -0.00003 -0.00096 0.00006 -0.00479 0.00019 75 3PX 0.00000 -0.00001 -0.00134 -0.00002 0.00001 76 3PY 0.00005 -0.00187 0.00003 -0.00436 0.00111 77 3PZ -0.00006 -0.00045 0.00003 -0.00027 0.00047 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00003 0.00000 0.00008 0.00009 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00010 0.00000 0.00017 0.00033 86 11 C 1S 0.00000 -0.00017 -0.00001 -0.00025 -0.00117 87 2S -0.00020 0.00498 0.00024 0.00468 0.02362 88 2PX -0.00001 0.00019 0.00330 0.00011 0.00066 89 2PY -0.00023 0.00480 0.00016 -0.00061 0.01711 90 2PZ -0.00108 0.02094 0.00072 0.01455 0.05293 91 3S 0.00094 0.00041 -0.00010 0.00847 0.02038 92 3PX -0.00001 0.00019 0.00193 0.00007 0.00018 93 3PY -0.00032 0.00246 0.00020 0.00023 0.01290 94 3PZ 0.00005 0.01104 0.00002 0.00640 0.01326 95 4XX 0.00000 -0.00015 0.00001 -0.00008 -0.00042 96 4YY 0.00000 -0.00023 0.00000 -0.00011 -0.00055 97 4ZZ -0.00008 0.00178 0.00006 0.00147 0.00038 98 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 99 4XZ 0.00000 0.00003 0.00096 0.00003 0.00005 100 4YZ -0.00006 0.00097 0.00003 0.00001 0.00180 101 12 H 1S 0.00000 -0.00012 0.00000 0.00000 -0.00054 102 2S 0.00016 -0.00233 -0.00009 0.00000 -0.00919 103 13 H 1S -0.00169 0.02762 0.00002 0.09585 0.00014 104 2S -0.00127 0.01214 0.00002 0.06295 0.00013 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00003 0.00000 0.00007 0.00000 107 15 C 1S 0.00000 -0.00014 -0.00064 -0.00013 -0.00035 108 2S -0.00014 0.00373 0.01432 0.00261 0.00827 109 2PX -0.00055 0.01143 0.01727 0.00645 0.01912 110 2PY -0.00012 0.00267 0.00741 -0.00071 0.00413 111 2PZ -0.00039 0.00807 0.02085 0.00372 0.00452 112 3S 0.00077 0.00410 0.01594 0.00488 0.00805 113 3PX 0.00006 0.00339 0.00186 0.00341 0.01172 114 3PY -0.00018 0.00117 0.00452 0.00084 0.00310 115 3PZ -0.00017 0.00673 0.01024 0.00200 -0.00129 116 4XX -0.00003 0.00075 -0.00065 0.00038 0.00131 117 4YY 0.00000 -0.00022 -0.00033 -0.00001 -0.00021 118 4ZZ 0.00000 -0.00003 0.00020 0.00010 -0.00047 119 4XY -0.00002 0.00038 0.00040 0.00010 0.00045 120 4XZ -0.00006 0.00114 0.00137 0.00049 0.00025 121 4YZ -0.00001 0.00020 0.00033 0.00007 0.00006 122 16 H 1S 0.00000 -0.00012 -0.00015 0.00000 -0.00039 123 2S 0.00017 -0.00239 -0.00234 0.00000 -0.00679 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00003 -0.00005 -0.00009 -0.00004 126 2PX 0.00000 -0.00002 0.00000 -0.00003 -0.00002 127 2PY 0.00000 -0.00013 -0.00016 -0.00029 -0.00009 128 2PZ 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 129 3S -0.00001 -0.00119 -0.00022 -0.00334 -0.00022 130 3PX -0.00001 -0.00021 0.00004 -0.00023 -0.00039 131 3PY 0.00007 -0.00205 -0.00113 -0.00368 -0.00052 132 3PZ -0.00001 -0.00031 0.00017 -0.00007 -0.00006 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00001 0.00002 0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00007 0.00007 0.00012 0.00015 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00018 0.00002 0.00000 147 3PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 148 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00004 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00004 0.00008 0.00001 -0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00021 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00001 -0.00046 -0.00200 0.00001 0.00006 181 3PX 0.00006 -0.00163 -0.00549 -0.00005 -0.00019 182 3PY 0.00000 -0.00004 -0.00005 -0.00005 -0.00001 183 3PZ 0.00001 -0.00023 -0.00075 -0.00002 0.00031 184 4XX 0.00000 0.00001 0.00009 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.38367 37 3PX 0.00000 0.07436 38 3PY 0.00000 0.00000 0.08480 39 3PZ 0.00000 0.00000 0.00000 0.08206 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00138 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00399 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 0.00014 -0.00088 -0.00028 -0.00014 -0.00005 47 2S 0.00143 0.01113 0.00249 0.00222 0.00124 48 2PX 0.01516 0.01094 0.00212 0.00629 -0.00034 49 2PY 0.00106 0.00623 -0.00100 0.00133 0.00068 50 2PZ 0.00395 0.00800 0.00084 -0.00112 0.00100 51 3S -0.02472 0.01915 0.00293 0.00051 0.00248 52 3PX 0.00086 0.00109 0.00017 0.00421 -0.00004 53 3PY -0.00134 0.00521 0.00040 0.00102 0.00058 54 3PZ -0.00130 0.00727 -0.00003 0.00016 0.00082 55 4XX 0.00185 0.00013 0.00045 0.00076 0.00008 56 4YY -0.00030 -0.00051 -0.00031 -0.00012 -0.00005 57 4ZZ -0.00066 -0.00027 -0.00003 -0.00036 -0.00003 58 4XY 0.00021 0.00011 0.00026 0.00008 -0.00004 59 4XZ 0.00030 0.00014 0.00003 0.00012 -0.00008 60 4YZ 0.00005 0.00010 0.00006 0.00002 0.00001 61 5 H 1S 0.00001 0.00011 -0.00008 0.00000 0.00000 62 2S 0.00021 0.00094 0.00000 0.00002 0.00000 63 6 H 1S 0.00000 0.00011 -0.00009 0.00001 0.00000 64 2S -0.00001 0.00076 -0.00038 0.00040 0.00001 65 7 H 1S -0.00123 -0.00262 0.00011 -0.00002 0.00010 66 2S -0.00204 -0.01062 0.00031 0.00005 0.00068 67 8 H 1S -0.00189 -0.00206 0.00001 -0.00123 -0.00001 68 2S -0.00813 -0.00508 -0.00007 -0.00717 -0.00029 69 9 C 1S 0.00005 0.00000 0.00009 0.00011 0.00000 70 2S -0.00089 -0.00002 -0.00139 -0.00188 0.00000 71 2PX -0.00002 -0.00073 -0.00003 -0.00003 0.00000 72 2PY -0.00179 -0.00004 -0.00033 -0.00357 0.00000 73 2PZ -0.00123 -0.00001 -0.00001 -0.00073 0.00000 74 3S -0.00033 0.00011 -0.00792 -0.00055 -0.00006 75 3PX -0.00005 -0.00290 -0.00006 -0.00005 -0.00001 76 3PY -0.00241 0.00002 -0.00218 -0.00028 -0.00017 77 3PZ -0.00155 0.00004 -0.00033 0.00004 -0.00001 78 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 4YY 0.00005 0.00000 0.00009 0.00010 0.00000 80 4ZZ 0.00003 0.00000 0.00008 0.00006 0.00000 81 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 83 4YZ 0.00021 0.00000 0.00020 0.00015 0.00000 84 10 H 1S 0.00007 0.00000 0.00004 0.00018 0.00000 85 2S 0.00109 0.00002 0.00091 0.00227 0.00000 86 11 C 1S -0.00037 -0.00001 -0.00057 -0.00142 0.00000 87 2S 0.00660 0.00015 0.00559 0.01669 -0.00032 88 2PX -0.00008 0.00423 -0.00008 0.00033 0.00001 89 2PY 0.00403 0.00010 -0.00174 0.01097 -0.00010 90 2PZ 0.02753 0.00033 0.00841 0.01576 -0.00067 91 3S -0.02481 -0.00021 0.00386 0.01532 -0.00042 92 3PX 0.00004 0.00330 -0.00005 -0.00002 -0.00003 93 3PY 0.00288 0.00015 -0.00111 0.00944 -0.00047 94 3PZ 0.00644 -0.00003 0.00237 0.00253 -0.00074 95 4XX -0.00040 -0.00001 -0.00017 -0.00036 0.00001 96 4YY -0.00045 -0.00001 -0.00043 -0.00082 0.00000 97 4ZZ 0.00251 0.00003 0.00083 0.00026 0.00000 98 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 99 4XZ 0.00000 0.00050 0.00000 0.00001 0.00000 100 4YZ 0.00062 0.00000 0.00009 0.00027 -0.00003 101 12 H 1S -0.00265 -0.00002 0.00000 -0.00402 0.00000 102 2S -0.00981 -0.00013 0.00001 -0.01569 0.00021 103 13 H 1S 0.04030 -0.00002 0.05217 0.00003 -0.00097 104 2S 0.02400 0.00001 0.04946 0.00014 -0.00242 105 14 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 106 2S 0.00022 0.00000 -0.00015 0.00000 0.00000 107 15 C 1S 0.00037 -0.00033 -0.00008 -0.00060 -0.00002 108 2S 0.00171 0.00912 0.00181 0.00715 0.00063 109 2PX 0.01549 0.00332 0.00443 0.01115 -0.00025 110 2PY 0.00282 0.00480 -0.00072 0.00412 0.00035 111 2PZ 0.01564 0.01179 0.00349 -0.00224 0.00084 112 3S -0.01346 0.00583 0.00113 0.00466 0.00115 113 3PX -0.00819 -0.00179 0.00033 0.00636 0.00035 114 3PY 0.00161 0.00429 -0.00055 0.00337 0.00025 115 3PZ 0.00967 0.00660 0.00152 -0.00334 0.00068 116 4XX 0.00322 -0.00060 0.00069 0.00169 0.00004 117 4YY -0.00076 -0.00031 -0.00028 -0.00060 -0.00004 118 4ZZ -0.00157 0.00027 -0.00036 -0.00082 -0.00003 119 4XY 0.00021 0.00002 0.00021 0.00015 -0.00002 120 4XZ 0.00111 0.00011 0.00026 -0.00006 -0.00008 121 4YZ 0.00015 0.00014 0.00007 0.00000 0.00001 122 16 H 1S -0.00455 -0.00151 -0.00011 -0.00296 0.00000 123 2S -0.01866 -0.00446 -0.00027 -0.01291 -0.00013 124 17 C 1S 0.00002 0.00002 0.00003 0.00003 0.00000 125 2S -0.00067 -0.00072 -0.00092 -0.00054 0.00000 126 2PX 0.00013 -0.00006 0.00076 -0.00022 0.00000 127 2PY -0.00187 -0.00140 -0.00064 -0.00175 -0.00001 128 2PZ -0.00047 -0.00073 0.00036 0.00002 0.00000 129 3S -0.00364 0.00016 -0.00547 -0.00117 -0.00006 130 3PX -0.00009 -0.00006 0.00027 -0.00095 -0.00003 131 3PY -0.00554 -0.00131 -0.00253 -0.00262 -0.00012 132 3PZ -0.00152 -0.00057 0.00016 -0.00037 0.00002 133 4XX 0.00002 0.00003 0.00013 0.00004 0.00000 134 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 135 4ZZ 0.00000 0.00003 -0.00011 0.00001 0.00000 136 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 137 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 138 4YZ 0.00007 0.00007 0.00006 -0.00001 0.00000 139 18 H 1S 0.00006 0.00008 -0.00004 0.00008 0.00000 140 2S 0.00069 0.00068 -0.00011 0.00097 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 -0.00005 -0.00001 0.00000 143 2PX 0.00011 -0.00004 -0.00004 -0.00004 0.00000 144 2PY -0.00003 -0.00005 -0.00003 0.00000 0.00000 145 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 146 3S 0.00021 0.00046 -0.00013 -0.00006 0.00000 147 3PX -0.00046 -0.00023 -0.00055 -0.00008 0.00000 148 3PY -0.00062 0.00024 -0.00001 0.00002 -0.00001 149 3PZ 0.00016 0.00011 0.00004 0.00038 0.00000 150 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 151 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00003 0.00000 0.00002 0.00000 0.00000 153 4XY -0.00002 -0.00002 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00008 -0.00002 0.00007 -0.00005 0.00000 157 2S 0.00217 0.00010 0.00108 -0.00065 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00020 -0.00010 -0.00007 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 162 2PX -0.00001 0.00002 -0.00005 0.00000 0.00000 163 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00036 -0.00009 -0.00013 -0.00008 0.00000 166 3PX 0.00007 0.00019 -0.00024 0.00003 0.00000 167 3PY -0.00007 0.00044 0.00015 0.00006 0.00000 168 3PZ -0.00005 0.00001 -0.00011 0.00012 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 176 2S 0.00036 0.00029 0.00011 -0.00005 0.00000 177 2PX -0.00339 -0.00287 -0.00025 -0.00038 0.00002 178 2PY -0.00007 0.00015 -0.00030 -0.00003 0.00000 179 2PZ -0.00089 -0.00013 -0.00007 0.00068 0.00000 180 3S 0.00023 0.00010 0.00042 -0.00031 0.00007 181 3PX -0.01897 -0.01007 -0.00100 -0.00136 0.00068 182 3PY -0.00034 0.00050 -0.00135 -0.00010 -0.00001 183 3PZ -0.00471 -0.00083 -0.00027 0.00413 0.00004 184 4XX -0.00009 0.00034 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00017 0.00000 0.00003 0.00000 186 4ZZ -0.00003 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 188 4XZ -0.00001 0.00003 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00023 0.00137 43 4XY 0.00000 0.00000 0.00064 44 4XZ 0.00000 0.00000 0.00000 0.00117 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 46 4 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 47 2S -0.00021 -0.00018 0.00047 0.00073 0.00012 48 2PX -0.00022 -0.00025 0.00081 0.00110 0.00033 49 2PY -0.00001 0.00003 0.00012 0.00029 0.00003 50 2PZ -0.00007 -0.00008 0.00030 0.00000 0.00000 51 3S -0.00117 -0.00034 0.00032 0.00059 0.00007 52 3PX -0.00054 -0.00017 0.00014 0.00019 0.00010 53 3PY -0.00022 -0.00007 0.00017 0.00012 0.00003 54 3PZ -0.00015 -0.00037 0.00010 0.00012 0.00000 55 4XX -0.00005 -0.00004 -0.00003 -0.00006 0.00002 56 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 57 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00015 -0.00012 -0.00002 -0.00001 0.00000 67 8 H 1S 0.00000 0.00004 0.00000 0.00005 0.00000 68 2S -0.00011 0.00065 -0.00001 0.00013 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00002 -0.00001 0.00000 0.00000 0.00002 71 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 72 2PY 0.00008 -0.00001 0.00000 0.00000 0.00009 73 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 74 3S 0.00037 -0.00010 0.00000 0.00000 0.00010 75 3PX 0.00000 0.00001 0.00003 0.00020 0.00000 76 3PY 0.00051 -0.00010 0.00000 0.00000 0.00015 77 3PZ 0.00001 0.00002 0.00000 0.00000 0.00004 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00001 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 -0.00009 0.00000 0.00000 -0.00006 87 2S -0.00021 0.00205 0.00001 0.00004 0.00102 88 2PX 0.00000 0.00008 0.00020 0.00106 0.00003 89 2PY -0.00009 0.00147 0.00000 0.00002 0.00001 90 2PZ -0.00023 0.00064 0.00002 0.00008 0.00190 91 3S -0.00139 0.00317 0.00000 0.00002 0.00045 92 3PX 0.00000 0.00008 0.00013 0.00106 0.00000 93 3PY -0.00019 0.00094 0.00000 0.00001 -0.00005 94 3PZ -0.00061 0.00064 0.00000 0.00002 0.00020 95 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 96 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 97 4ZZ -0.00012 0.00009 0.00000 0.00000 -0.00005 98 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 99 4XZ 0.00000 0.00000 0.00003 -0.00004 0.00000 100 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00001 101 12 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 102 2S -0.00023 0.00023 0.00000 0.00000 0.00000 103 13 H 1S 0.00739 -0.00104 0.00000 0.00000 0.00003 104 2S 0.00672 -0.00269 0.00000 0.00000 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 -0.00001 -0.00002 -0.00006 -0.00001 108 2S -0.00020 0.00011 0.00039 0.00121 0.00025 109 2PX -0.00036 0.00003 0.00036 0.00102 0.00044 110 2PY -0.00001 0.00019 0.00009 0.00052 0.00005 111 2PZ -0.00011 -0.00038 0.00053 0.00021 0.00013 112 3S -0.00093 0.00042 0.00022 0.00075 0.00012 113 3PX -0.00081 0.00025 0.00002 0.00009 0.00012 114 3PY -0.00018 0.00007 0.00011 0.00016 0.00004 115 3PZ -0.00025 -0.00048 0.00012 -0.00002 -0.00001 116 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00002 119 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 120 4XZ -0.00001 0.00000 0.00004 0.00004 0.00001 121 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 122 16 H 1S 0.00000 0.00006 0.00000 0.00002 0.00000 123 2S -0.00015 0.00064 0.00000 -0.00003 -0.00001 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00004 -0.00001 0.00003 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00026 -0.00005 0.00004 0.00001 0.00003 130 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 131 3PY 0.00043 -0.00015 0.00008 -0.00003 0.00006 132 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 -0.00002 0.00000 181 3PX -0.00006 -0.00005 -0.00002 -0.00004 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05162 47 2S -0.01180 0.30549 48 2PX 0.00000 0.00000 0.39104 49 2PY 0.00000 0.00000 0.00000 0.38161 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40266 51 3S -0.03523 0.23672 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10926 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09982 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10332 55 4XX -0.00131 -0.00202 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00376 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00049 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 H 1S 0.00000 -0.00012 -0.00010 -0.00033 -0.00005 62 2S 0.00012 -0.00212 -0.00103 -0.00467 -0.00087 63 6 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 64 2S 0.00014 -0.00235 0.00006 -0.00490 -0.00164 65 7 H 1S -0.00162 0.02743 0.05782 0.01094 0.02731 66 2S -0.00069 0.01168 0.03818 0.00672 0.01774 67 8 H 1S -0.00162 0.02677 0.00078 0.01158 0.08389 68 2S -0.00052 0.00896 0.00055 0.00718 0.05642 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 71 2PX 0.00000 -0.00002 -0.00003 0.00001 -0.00005 72 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 73 2PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 74 3S 0.00001 -0.00035 -0.00069 -0.00026 -0.00034 75 3PX 0.00004 -0.00090 -0.00045 0.00023 -0.00117 76 3PY 0.00000 -0.00020 -0.00040 0.00006 -0.00059 77 3PZ 0.00001 -0.00023 -0.00060 -0.00045 0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00005 -0.00007 0.00000 -0.00016 88 2PX 0.00000 -0.00010 0.00001 0.00000 -0.00006 89 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 90 2PZ 0.00000 -0.00014 -0.00024 0.00000 -0.00029 91 3S 0.00005 -0.00044 0.00007 -0.00002 -0.00175 92 3PX 0.00011 -0.00179 -0.00033 0.00003 -0.00112 93 3PY 0.00000 -0.00006 -0.00010 0.00003 -0.00018 94 3PZ 0.00011 -0.00115 -0.00036 -0.00004 -0.00211 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00001 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 100 4YZ 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 0.00000 0.00008 0.00014 0.00002 0.00021 103 13 H 1S 0.00000 -0.00009 -0.00014 -0.00023 -0.00004 104 2S 0.00010 -0.00158 -0.00234 -0.00377 -0.00061 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00004 0.00029 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 -0.00025 0.00000 0.00000 109 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 112 3S 0.00007 -0.00122 -0.00361 0.00000 -0.00027 113 3PX 0.00009 -0.00060 -0.00038 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 115 3PZ 0.00000 -0.00007 -0.00041 0.00000 0.00004 116 4XX 0.00000 0.00003 0.00017 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 -0.00010 -0.00012 0.00003 0.00011 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 126 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 127 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00001 -0.00026 -0.00061 -0.00022 0.00008 130 3PX 0.00002 -0.00057 -0.00070 -0.00022 0.00005 131 3PY 0.00000 -0.00006 -0.00047 -0.00001 0.00000 132 3PZ 0.00000 -0.00002 -0.00005 -0.00006 -0.00011 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 0.00002 -0.00003 -0.00002 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.33244 52 3PX 0.00000 0.10036 53 3PY 0.00000 0.00000 0.08717 54 3PZ 0.00000 0.00000 0.00000 0.08588 55 4XX -0.00097 0.00000 0.00000 0.00000 0.00124 56 4YY -0.00295 0.00000 0.00000 0.00000 -0.00011 57 4ZZ -0.00029 0.00000 0.00000 0.00000 -0.00011 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 H 1S -0.00160 -0.00111 -0.00242 -0.00025 0.00000 62 2S -0.00622 -0.00266 -0.00716 -0.00142 0.00002 63 6 H 1S -0.00222 -0.00002 -0.00233 -0.00105 0.00000 64 2S -0.00811 0.00005 -0.00736 -0.00341 0.00020 65 7 H 1S 0.03083 0.04038 0.00770 0.01681 0.00228 66 2S 0.00144 0.04212 0.00694 0.01649 0.00296 67 8 H 1S 0.03228 0.00049 0.00738 0.05367 -0.00093 68 2S 0.00389 0.00053 0.00655 0.05412 -0.00262 69 9 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 70 2S -0.00032 -0.00014 -0.00026 -0.00007 0.00000 71 2PX -0.00112 -0.00029 0.00056 -0.00044 0.00000 72 2PY -0.00009 -0.00027 0.00005 0.00001 0.00000 73 2PZ -0.00043 -0.00003 -0.00063 -0.00019 0.00000 74 3S -0.00344 -0.00255 -0.00143 -0.00089 -0.00002 75 3PX -0.00569 -0.00045 0.00204 -0.00171 -0.00003 76 3PY -0.00117 -0.00119 0.00000 -0.00097 -0.00005 77 3PZ -0.00127 -0.00119 -0.00148 -0.00016 0.00001 78 4XX 0.00002 0.00001 0.00001 0.00001 0.00000 79 4YY 0.00003 0.00000 0.00003 0.00000 0.00000 80 4ZZ -0.00003 0.00000 -0.00005 0.00000 0.00000 81 4XY -0.00002 0.00000 0.00001 0.00001 0.00000 82 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 83 4YZ -0.00001 -0.00002 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 -0.00007 0.00006 -0.00005 0.00000 86 11 C 1S 0.00006 0.00007 0.00000 0.00015 0.00000 87 2S -0.00090 -0.00099 0.00005 -0.00175 0.00000 88 2PX -0.00220 0.00003 0.00011 0.00059 -0.00001 89 2PY -0.00001 0.00002 -0.00002 -0.00007 0.00000 90 2PZ -0.00161 -0.00270 0.00008 -0.00107 -0.00001 91 3S 0.00184 0.00131 0.00008 -0.00267 -0.00007 92 3PX -0.00931 -0.00027 0.00028 -0.00022 -0.00006 93 3PY -0.00024 -0.00014 0.00036 -0.00029 -0.00001 94 3PZ -0.00129 -0.00090 0.00001 -0.00160 -0.00015 95 4XX 0.00008 0.00003 0.00000 0.00016 0.00000 96 4YY -0.00007 -0.00005 0.00000 -0.00008 0.00000 97 4ZZ 0.00003 0.00016 0.00000 0.00000 0.00000 98 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 99 4XZ 0.00011 0.00010 0.00000 0.00013 0.00000 100 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 101 12 H 1S 0.00005 0.00012 0.00002 -0.00002 0.00000 102 2S 0.00069 0.00112 0.00018 0.00055 0.00001 103 13 H 1S -0.00331 -0.00183 -0.00075 -0.00050 -0.00001 104 2S -0.01005 -0.00528 -0.00407 -0.00139 -0.00032 105 14 H 1S 0.00009 0.00001 0.00024 0.00000 0.00000 106 2S 0.00136 0.00025 0.00279 0.00003 0.00000 107 15 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 108 2S -0.00185 -0.00402 0.00000 -0.00005 0.00003 109 2PX -0.00210 -0.00288 -0.00001 0.00017 0.00013 110 2PY 0.00000 0.00001 -0.00017 0.00000 0.00000 111 2PZ -0.00010 -0.00052 0.00000 -0.00055 0.00001 112 3S -0.00600 -0.01109 -0.00001 -0.00066 0.00035 113 3PX -0.00019 0.00081 0.00000 -0.00017 0.00048 114 3PY 0.00001 0.00001 0.00003 0.00000 0.00000 115 3PZ -0.00019 -0.00086 0.00000 -0.00035 0.00005 116 4XX 0.00013 0.00066 0.00000 0.00001 0.00000 117 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 118 4ZZ 0.00001 -0.00009 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00003 -0.00005 0.00000 -0.00005 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00013 0.00003 -0.00004 -0.00041 0.00000 123 2S 0.00061 0.00137 0.00008 -0.00109 -0.00007 124 17 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 125 2S -0.00021 -0.00010 -0.00005 0.00000 0.00000 126 2PX -0.00094 -0.00071 -0.00033 0.00002 0.00000 127 2PY 0.00003 -0.00015 -0.00005 0.00003 0.00000 128 2PZ -0.00006 -0.00004 0.00000 -0.00002 0.00000 129 3S -0.00160 -0.00112 -0.00103 0.00023 -0.00004 130 3PX -0.00302 -0.00150 -0.00059 0.00009 0.00000 131 3PY 0.00050 -0.00032 -0.00021 0.00003 -0.00004 132 3PZ -0.00021 -0.00014 -0.00013 -0.00035 0.00000 133 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 134 4YY 0.00000 -0.00003 0.00002 0.00000 0.00000 135 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 136 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 137 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00003 0.00003 -0.00001 -0.00001 0.00000 140 2S 0.00049 0.00018 -0.00033 -0.00008 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 -0.00006 0.00001 0.00000 0.00000 147 3PX 0.00002 0.00003 0.00001 0.00001 0.00000 148 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 -0.00006 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00004 0.00003 0.00002 0.00000 0.00000 167 3PY 0.00003 0.00008 0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00010 0.00001 0.00001 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00016 0.00050 0.00002 0.00000 0.00000 181 3PX 0.00066 0.00145 0.00007 0.00007 0.00000 182 3PY -0.00005 -0.00007 0.00001 0.00000 0.00000 183 3PZ -0.00005 -0.00010 0.00000 0.00014 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00127 57 4ZZ -0.00014 0.00142 58 4XY 0.00000 0.00000 0.00084 59 4XZ 0.00000 0.00000 0.00000 0.00094 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 61 5 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 62 2S -0.00009 0.00017 0.00021 -0.00002 0.00012 63 6 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 64 2S -0.00015 0.00002 0.00000 0.00000 0.00031 65 7 H 1S -0.00082 -0.00031 0.00131 0.00272 0.00054 66 2S -0.00140 -0.00073 0.00028 0.00059 0.00013 67 8 H 1S -0.00088 0.00552 0.00003 0.00016 0.00191 68 2S -0.00150 0.00556 0.00000 0.00005 0.00044 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 0.00004 0.00000 -0.00002 -0.00001 75 3PX -0.00005 0.00013 0.00000 0.00001 0.00002 76 3PY 0.00003 0.00002 0.00000 -0.00001 0.00001 77 3PZ -0.00002 0.00003 0.00001 -0.00001 -0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00001 0.00000 88 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 91 3S -0.00007 0.00025 0.00000 0.00008 0.00000 92 3PX -0.00011 0.00031 0.00000 0.00005 0.00000 93 3PY 0.00000 0.00002 -0.00003 0.00000 -0.00003 94 3PZ -0.00009 0.00036 0.00000 0.00016 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 -0.00003 0.00000 -0.00001 0.00000 103 13 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 104 2S 0.00060 -0.00010 0.00011 -0.00002 0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00005 -0.00004 0.00000 0.00003 0.00000 113 3PX -0.00014 -0.00009 0.00000 0.00003 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00005 0.00000 -0.00002 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00000 0.00002 -0.00002 0.00000 0.00000 130 3PX -0.00002 0.00002 0.00001 0.00000 0.00000 131 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21402 62 2S 0.11172 0.15290 63 6 H 1S -0.00048 -0.00718 0.21454 64 2S -0.00776 -0.02192 0.11470 0.16411 65 7 H 1S -0.00004 -0.00176 0.00000 0.00036 0.21402 66 2S -0.00176 -0.00735 0.00038 0.00374 0.11171 67 8 H 1S 0.00000 0.00038 -0.00004 -0.00146 -0.00048 68 2S 0.00036 0.00375 -0.00146 -0.00598 -0.00776 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00027 0.00000 0.00012 0.00000 71 2PX -0.00001 0.00002 0.00000 0.00012 0.00000 72 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 73 2PZ -0.00001 -0.00044 0.00000 0.00035 0.00000 74 3S -0.00030 -0.00206 0.00006 0.00108 0.00006 75 3PX -0.00048 0.00109 0.00002 0.00097 -0.00004 76 3PY -0.00003 -0.00005 0.00003 0.00031 -0.00002 77 3PZ -0.00037 -0.00193 0.00016 0.00212 0.00007 78 4XX 0.00000 0.00003 0.00000 -0.00001 0.00000 79 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 83 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 85 2S 0.00002 0.00054 0.00000 -0.00018 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00015 0.00000 0.00004 -0.00001 89 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00003 0.00000 -0.00001 -0.00001 91 3S 0.00006 0.00076 0.00000 0.00014 -0.00030 92 3PX -0.00004 0.00106 0.00002 0.00056 -0.00048 93 3PY -0.00002 -0.00031 0.00001 0.00022 -0.00003 94 3PZ 0.00007 0.00048 0.00000 -0.00001 -0.00037 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 -0.00002 0.00000 0.00002 0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00013 0.00000 -0.00014 -0.00035 105 14 H 1S -0.00001 -0.00043 0.00000 -0.00031 0.00000 106 2S -0.00035 -0.00166 -0.00027 -0.00133 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00005 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00010 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 112 3S 0.00000 -0.00006 0.00008 0.00118 0.00009 113 3PX 0.00000 0.00014 0.00005 0.00079 0.00006 114 3PY 0.00001 0.00009 -0.00002 -0.00046 0.00002 115 3PZ 0.00000 0.00001 -0.00003 -0.00026 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 123 2S 0.00000 0.00002 -0.00001 -0.00033 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 125 2S 0.00000 0.00012 0.00000 -0.00024 0.00000 126 2PX 0.00000 0.00033 -0.00002 -0.00073 0.00000 127 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 128 2PZ 0.00000 0.00004 0.00000 0.00021 0.00000 129 3S 0.00009 0.00155 -0.00064 -0.00277 0.00000 130 3PX 0.00006 0.00110 -0.00015 -0.00044 0.00000 131 3PY 0.00002 0.00017 -0.00007 -0.00013 0.00001 132 3PZ 0.00003 0.00034 0.00001 0.00032 0.00000 133 4XX 0.00000 -0.00002 0.00000 -0.00009 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00046 0.00000 140 2S 0.00000 -0.00021 0.00036 0.00428 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00005 0.00000 0.00008 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.15287 67 8 H 1S -0.00718 0.21454 68 2S -0.02192 0.11471 0.16413 69 9 C 1S 0.00000 0.00000 0.00000 2.05407 70 2S 0.00001 0.00000 0.00000 -0.01371 0.32533 71 2PX 0.00015 0.00000 0.00004 0.00000 0.00000 72 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00003 0.00000 -0.00001 0.00000 0.00000 74 3S 0.00076 0.00000 0.00014 -0.03138 0.21320 75 3PX 0.00105 0.00002 0.00056 0.00000 0.00000 76 3PY -0.00031 0.00001 0.00022 0.00000 0.00000 77 3PZ 0.00047 0.00000 -0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00085 -0.01130 79 4YY 0.00000 0.00000 0.00000 -0.00141 -0.00055 80 4ZZ 0.00001 0.00000 0.00000 -0.00146 -0.00003 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00217 0.03321 85 2S -0.00002 0.00000 0.00002 -0.00149 0.01466 86 11 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00078 87 2S -0.00027 0.00000 0.00012 -0.00078 0.01369 88 2PX 0.00002 0.00000 0.00012 0.00000 0.00000 89 2PY 0.00001 0.00000 0.00002 -0.00370 0.04852 90 2PZ -0.00043 0.00000 0.00035 0.00000 0.00000 91 3S -0.00205 0.00006 0.00108 -0.00017 0.01067 92 3PX 0.00109 0.00002 0.00097 0.00000 0.00000 93 3PY -0.00005 0.00003 0.00031 -0.00156 0.02356 94 3PZ -0.00193 0.00016 0.00212 0.00000 0.00000 95 4XX 0.00003 0.00000 -0.00001 0.00000 -0.00046 96 4YY -0.00001 0.00000 0.00000 -0.00031 0.00345 97 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00077 98 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 100 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00004 0.00000 0.00000 0.00000 -0.00018 102 2S 0.00054 0.00000 -0.00018 0.00020 -0.00255 103 13 H 1S -0.00043 0.00000 -0.00031 0.00000 0.00000 104 2S -0.00166 -0.00027 -0.00132 0.00000 0.00013 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 106 2S -0.00013 0.00000 -0.00014 0.00012 -0.00195 107 15 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2S 0.00012 0.00000 -0.00024 0.00000 0.00000 109 2PX 0.00033 -0.00002 -0.00073 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00021 0.00000 0.00000 112 3S 0.00155 -0.00064 -0.00277 0.00001 -0.00032 113 3PX 0.00110 -0.00015 -0.00044 0.00000 -0.00004 114 3PY 0.00017 -0.00007 -0.00013 0.00001 -0.00025 115 3PZ 0.00034 0.00001 0.00032 0.00000 -0.00024 116 4XX -0.00002 0.00000 -0.00009 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00002 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00046 0.00000 0.00000 123 2S -0.00021 0.00036 0.00428 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00005 0.00000 -0.00004 126 2PX 0.00001 0.00000 0.00010 0.00000 -0.00004 127 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 128 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00016 129 3S -0.00006 0.00008 0.00118 0.00005 -0.00041 130 3PX 0.00014 0.00005 0.00079 0.00004 -0.00083 131 3PY 0.00009 -0.00002 -0.00046 0.00000 0.00005 132 3PZ 0.00001 -0.00003 -0.00026 0.00015 -0.00132 133 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00002 -0.00001 -0.00033 0.00000 0.00009 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00004 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00014 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00005 0.00000 0.00008 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.34011 72 2PY 0.00000 0.42552 73 2PZ 0.00000 0.00000 0.40425 74 3S 0.00000 0.00000 0.00000 0.26395 75 3PX 0.13269 0.00000 0.00000 0.00000 0.16271 76 3PY 0.00000 0.07544 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.07661 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00749 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00100 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00107 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00053 0.03466 0.06446 0.04453 0.00020 85 2S 0.00034 0.02049 0.04121 0.03247 0.00019 86 11 C 1S 0.00000 -0.00370 0.00000 -0.00017 0.00000 87 2S 0.00000 0.04852 0.00000 0.01068 0.00000 88 2PX 0.03729 0.00000 0.00000 0.00000 0.05415 89 2PY 0.00000 0.10431 0.00000 0.03410 0.00000 90 2PZ 0.00000 0.00000 0.00350 0.00000 0.00000 91 3S 0.00000 0.03410 0.00000 -0.01081 0.00000 92 3PX 0.05415 0.00000 0.00000 0.00000 0.09061 93 3PY 0.00000 0.01462 0.00000 0.01251 0.00000 94 3PZ 0.00000 0.00000 0.00658 0.00000 0.00000 95 4XX 0.00000 -0.00099 0.00000 -0.00077 0.00000 96 4YY 0.00000 0.00199 0.00000 0.00342 0.00000 97 4ZZ 0.00000 -0.00174 0.00000 -0.00205 0.00000 98 4XY 0.00272 0.00000 0.00000 0.00000 0.00164 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00269 0.00000 0.00000 101 12 H 1S 0.00000 -0.00060 -0.00012 -0.00317 0.00001 102 2S -0.00001 -0.00777 -0.00236 -0.01044 0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00015 0.00000 104 2S 0.00000 0.00043 0.00004 0.00173 0.00000 105 14 H 1S 0.00000 -0.00036 -0.00017 -0.00399 -0.00001 106 2S -0.00003 -0.00505 -0.00229 -0.01410 -0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00001 0.00002 108 2S -0.00001 0.00000 -0.00001 -0.00033 -0.00053 109 2PX -0.00001 0.00000 -0.00001 -0.00023 0.00001 110 2PY 0.00001 0.00001 -0.00002 -0.00033 0.00019 111 2PZ -0.00003 -0.00001 -0.00002 -0.00045 -0.00090 112 3S -0.00046 -0.00004 -0.00081 -0.00310 -0.00238 113 3PX 0.00000 -0.00022 0.00001 -0.00094 0.00058 114 3PY 0.00030 0.00005 -0.00055 -0.00193 0.00115 115 3PZ -0.00034 -0.00003 -0.00060 -0.00109 -0.00149 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 118 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00007 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00002 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00002 0.00000 0.00000 0.00010 0.00023 124 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 125 2S -0.00003 0.00000 -0.00017 -0.00007 -0.00093 126 2PX 0.00000 0.00000 -0.00020 -0.00036 0.00000 127 2PY 0.00000 0.00001 0.00000 -0.00004 0.00002 128 2PZ 0.00002 -0.00001 -0.00040 -0.00206 -0.00070 129 3S -0.00096 0.00000 -0.00149 0.00304 -0.00432 130 3PX 0.00001 0.00002 -0.00258 0.00092 0.00071 131 3PY 0.00004 -0.00002 0.00014 0.00009 0.00012 132 3PZ -0.00006 -0.00004 -0.00062 -0.00294 -0.00104 133 4XX 0.00000 0.00000 -0.00001 -0.00012 -0.00005 134 4YY 0.00000 0.00000 0.00000 -0.00009 -0.00005 135 4ZZ 0.00002 0.00000 0.00010 0.00039 0.00023 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00007 0.00001 140 2S 0.00003 0.00002 0.00036 0.00123 0.00039 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 142 2S 0.00000 0.00000 0.00000 0.00004 -0.00036 143 2PX 0.00000 0.00000 0.00000 0.00010 -0.00028 144 2PY 0.00000 0.00000 0.00000 0.00004 0.00003 145 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00027 146 3S -0.00039 0.00000 0.00002 0.00029 -0.00281 147 3PX 0.00068 0.00002 0.00004 0.00073 0.00283 148 3PY 0.00001 0.00000 0.00001 0.00025 0.00013 149 3PZ -0.00051 0.00001 0.00000 0.00003 -0.00203 150 4XX 0.00000 0.00000 0.00000 0.00001 0.00007 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 152 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00001 0.00000 0.00000 -0.00016 -0.00053 157 2S 0.00111 -0.00005 0.00000 -0.00211 0.00393 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00000 0.00000 0.00003 0.00035 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 -0.00010 -0.00005 162 2PX 0.00000 0.00000 0.00000 0.00021 -0.00002 163 2PY 0.00000 0.00000 0.00000 0.00002 -0.00003 164 2PZ 0.00000 0.00000 0.00000 0.00038 0.00023 165 3S -0.00010 0.00000 -0.00012 -0.00101 -0.00067 166 3PX -0.00017 0.00000 -0.00020 0.00193 0.00014 167 3PY -0.00004 -0.00001 -0.00002 0.00011 -0.00038 168 3PZ -0.00007 -0.00001 0.00002 0.00279 0.00145 169 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 171 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00004 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00001 0.00004 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 180 3S -0.00001 -0.00001 0.00000 0.00011 -0.00012 181 3PX 0.00000 -0.00001 0.00001 -0.00015 -0.00004 182 3PY -0.00003 -0.00001 0.00000 0.00007 -0.00030 183 3PZ 0.00001 0.00000 0.00000 -0.00020 -0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.05350 77 3PZ 0.00000 0.05308 78 4XX 0.00000 0.00000 0.00092 79 4YY 0.00000 0.00000 0.00003 0.00082 80 4ZZ 0.00000 0.00000 0.00004 -0.00016 0.00120 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.01334 0.02845 -0.00074 -0.00032 0.00216 85 2S 0.00925 0.02747 -0.00076 -0.00042 0.00224 86 11 C 1S -0.00156 0.00000 0.00000 -0.00031 0.00000 87 2S 0.02356 0.00000 -0.00046 0.00345 -0.00077 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.01462 0.00000 -0.00099 0.00199 -0.00174 90 2PZ 0.00000 0.00658 0.00000 0.00000 0.00000 91 3S 0.01251 0.00000 -0.00077 0.00342 -0.00205 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00076 0.00000 -0.00065 0.00066 -0.00185 94 3PZ 0.00000 0.00872 0.00000 0.00000 0.00000 95 4XX -0.00065 0.00000 0.00002 -0.00006 0.00001 96 4YY 0.00066 0.00000 -0.00006 -0.00002 -0.00002 97 4ZZ -0.00185 0.00000 0.00001 -0.00002 0.00003 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00068 0.00000 0.00000 0.00000 101 12 H 1S -0.00396 -0.00032 0.00000 0.00001 0.00001 102 2S -0.01385 -0.00230 0.00011 -0.00020 0.00025 103 13 H 1S 0.00033 0.00000 0.00000 0.00000 0.00000 104 2S 0.00319 -0.00001 0.00000 -0.00001 0.00000 105 14 H 1S 0.00015 -0.00180 0.00000 0.00006 -0.00002 106 2S -0.00181 -0.00520 0.00004 0.00068 -0.00049 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S -0.00026 -0.00049 0.00000 0.00000 0.00000 109 2PX -0.00025 -0.00034 0.00000 0.00000 0.00000 110 2PY 0.00006 -0.00051 0.00000 0.00000 0.00000 111 2PZ -0.00067 -0.00036 0.00000 0.00000 0.00000 112 3S -0.00128 -0.00319 0.00001 0.00002 -0.00003 113 3PX -0.00090 -0.00063 0.00000 -0.00001 0.00001 114 3PY -0.00002 -0.00151 0.00001 0.00003 -0.00006 115 3PZ -0.00083 -0.00087 0.00001 0.00000 0.00001 116 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00003 -0.00003 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 123 2S 0.00015 0.00016 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 125 2S -0.00006 -0.00126 0.00000 0.00000 0.00001 126 2PX -0.00004 -0.00129 0.00000 0.00000 0.00003 127 2PY 0.00014 -0.00007 0.00000 0.00000 0.00000 128 2PZ -0.00020 -0.00347 0.00000 0.00000 0.00005 129 3S -0.00022 -0.00183 0.00002 -0.00005 0.00012 130 3PX -0.00007 -0.00166 0.00000 -0.00003 0.00011 131 3PY 0.00068 0.00013 0.00000 0.00000 0.00000 132 3PZ -0.00024 -0.00206 0.00002 -0.00008 0.00019 133 4XX -0.00001 -0.00029 0.00000 0.00000 0.00000 134 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 135 4ZZ 0.00002 0.00074 0.00000 0.00000 0.00000 136 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 138 4YZ -0.00004 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00002 0.00021 0.00000 0.00000 0.00000 140 2S 0.00028 0.00278 0.00000 0.00000 -0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00004 0.00000 0.00000 0.00000 143 2PX -0.00002 0.00008 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00000 0.00016 0.00000 0.00000 0.00000 147 3PX 0.00003 0.00047 0.00000 0.00000 0.00000 148 3PY 0.00002 0.00012 0.00000 0.00000 0.00000 149 3PZ 0.00003 -0.00001 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00001 -0.00001 0.00000 0.00000 0.00000 157 2S -0.00011 -0.00005 0.00003 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00003 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 162 2PX -0.00006 0.00024 0.00000 0.00000 0.00000 163 2PY 0.00002 0.00003 0.00000 0.00000 0.00000 164 2PZ -0.00005 0.00033 0.00000 0.00000 0.00000 165 3S 0.00004 -0.00139 0.00000 0.00000 0.00000 166 3PX -0.00028 0.00147 0.00001 0.00000 -0.00002 167 3PY 0.00017 0.00007 0.00000 0.00000 0.00000 168 3PZ -0.00022 0.00147 0.00001 0.00000 -0.00002 169 4XX -0.00001 0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00002 0.00000 0.00000 0.00000 177 2PX -0.00002 0.00001 0.00000 0.00000 0.00000 178 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 180 3S -0.00003 0.00016 0.00000 0.00000 0.00000 181 3PX -0.00022 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00014 0.00004 0.00000 0.00000 0.00000 183 3PZ -0.00013 -0.00005 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00067 82 4XZ 0.00000 0.00030 83 4YZ 0.00000 0.00000 0.00173 84 10 H 1S 0.00003 0.00005 0.00418 0.21651 85 2S 0.00001 0.00001 0.00090 0.11073 0.15115 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00020 87 2S 0.00000 0.00000 0.00000 -0.00018 -0.00255 88 2PX 0.00272 0.00000 0.00000 0.00000 -0.00001 89 2PY 0.00000 0.00000 0.00000 -0.00060 -0.00777 90 2PZ 0.00000 0.00000 0.00269 -0.00012 -0.00236 91 3S 0.00000 0.00000 0.00000 -0.00317 -0.01043 92 3PX 0.00164 0.00000 0.00000 0.00001 0.00002 93 3PY 0.00000 0.00000 0.00000 -0.00396 -0.01385 94 3PZ 0.00000 0.00000 0.00068 -0.00032 -0.00231 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00011 96 4YY 0.00000 0.00000 0.00000 0.00001 -0.00020 97 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00025 98 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 -0.00042 0.00008 0.00036 101 12 H 1S 0.00000 0.00000 0.00008 -0.00001 -0.00068 102 2S 0.00000 0.00000 0.00036 -0.00068 -0.00470 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 -0.00012 105 14 H 1S 0.00000 0.00000 0.00005 -0.00001 -0.00091 106 2S 0.00000 0.00000 0.00016 -0.00083 -0.00414 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 112 3S -0.00001 0.00001 -0.00001 0.00000 0.00002 113 3PX 0.00000 0.00000 -0.00002 0.00000 -0.00006 114 3PY 0.00000 0.00000 0.00001 0.00000 0.00006 115 3PZ 0.00000 0.00001 0.00001 0.00001 0.00008 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 0.00000 0.00009 126 2PX 0.00000 0.00001 0.00000 0.00000 0.00007 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 128 2PZ 0.00000 0.00004 0.00000 0.00000 0.00026 129 3S 0.00000 0.00006 0.00000 0.00003 0.00049 130 3PX 0.00000 0.00000 -0.00001 0.00007 0.00070 131 3PY 0.00002 0.00000 -0.00004 0.00002 0.00019 132 3PZ 0.00000 0.00012 0.00000 -0.00002 0.00041 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 147 3PX 0.00001 0.00000 0.00000 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 149 3PZ -0.00001 0.00000 0.00000 -0.00001 -0.00007 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 157 2S 0.00001 0.00000 0.00000 0.00003 0.00037 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00014 166 3PX 0.00000 -0.00001 0.00000 0.00000 0.00018 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 168 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00010 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 C 1S 2.05407 87 2S -0.01371 0.32533 88 2PX 0.00000 0.00000 0.34011 89 2PY 0.00000 0.00000 0.00000 0.42552 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.40425 91 3S -0.03138 0.21318 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.13269 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.07544 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.07661 95 4XX -0.00085 -0.01130 0.00000 0.00000 0.00000 96 4YY -0.00141 -0.00055 0.00000 0.00000 0.00000 97 4ZZ -0.00146 -0.00003 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00217 0.03321 0.00053 0.03467 0.06445 102 2S -0.00149 0.01465 0.00034 0.02049 0.04120 103 13 H 1S 0.00000 -0.00012 0.00000 -0.00036 -0.00017 104 2S 0.00012 -0.00195 -0.00003 -0.00505 -0.00229 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00000 0.00043 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00003 0.00000 -0.00017 109 2PX 0.00000 -0.00004 0.00000 0.00000 -0.00020 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00016 0.00002 -0.00001 -0.00040 112 3S 0.00005 -0.00041 -0.00096 0.00000 -0.00149 113 3PX 0.00004 -0.00083 0.00001 0.00002 -0.00258 114 3PY 0.00000 0.00005 0.00004 -0.00002 0.00014 115 3PZ 0.00015 -0.00132 -0.00006 -0.00004 -0.00062 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00009 0.00003 0.00002 0.00036 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 126 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 127 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 128 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 129 3S 0.00001 -0.00032 -0.00046 -0.00004 -0.00081 130 3PX 0.00000 -0.00004 0.00000 -0.00022 0.00001 131 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00055 132 3PZ 0.00000 -0.00024 -0.00034 -0.00003 -0.00060 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 -0.00039 0.00000 0.00002 147 3PX 0.00000 0.00000 0.00068 0.00002 0.00004 148 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 149 3PZ 0.00000 -0.00004 -0.00051 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00001 -0.00008 0.00111 -0.00005 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 167 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 168 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00004 -0.00010 0.00000 -0.00012 181 3PX 0.00000 -0.00014 -0.00017 0.00000 -0.00020 182 3PY 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 183 3PZ 0.00000 -0.00007 -0.00007 -0.00001 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.26392 92 3PX 0.00000 0.16270 93 3PY 0.00000 0.00000 0.05350 94 3PZ 0.00000 0.00000 0.00000 0.05309 95 4XX -0.00749 0.00000 0.00000 0.00000 0.00092 96 4YY -0.00100 0.00000 0.00000 0.00000 0.00003 97 4ZZ 0.00107 0.00000 0.00000 0.00000 0.00004 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.04452 0.00020 0.01334 0.02845 -0.00074 102 2S 0.03247 0.00019 0.00925 0.02747 -0.00076 103 13 H 1S -0.00399 -0.00001 0.00015 -0.00180 0.00000 104 2S -0.01410 -0.00008 -0.00181 -0.00520 0.00004 105 14 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 106 2S 0.00173 0.00000 0.00319 -0.00001 0.00000 107 15 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 108 2S -0.00007 -0.00093 -0.00006 -0.00126 0.00000 109 2PX -0.00036 0.00000 -0.00004 -0.00129 0.00000 110 2PY -0.00004 0.00002 0.00014 -0.00007 0.00000 111 2PZ -0.00206 -0.00070 -0.00020 -0.00347 0.00000 112 3S 0.00304 -0.00432 -0.00022 -0.00183 0.00002 113 3PX 0.00092 0.00071 -0.00007 -0.00166 0.00000 114 3PY 0.00009 0.00012 0.00068 0.00013 0.00000 115 3PZ -0.00294 -0.00104 -0.00024 -0.00206 0.00002 116 4XX -0.00012 -0.00005 -0.00001 -0.00029 0.00000 117 4YY -0.00009 -0.00005 0.00000 -0.00015 0.00000 118 4ZZ 0.00039 0.00023 0.00002 0.00074 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00005 0.00000 0.00000 -0.00003 0.00000 121 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 122 16 H 1S 0.00007 0.00001 0.00002 0.00021 0.00000 123 2S 0.00123 0.00039 0.00028 0.00279 0.00000 124 17 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 125 2S -0.00033 -0.00053 -0.00026 -0.00049 0.00000 126 2PX -0.00023 0.00001 -0.00025 -0.00034 0.00000 127 2PY -0.00033 0.00019 0.00006 -0.00051 0.00000 128 2PZ -0.00045 -0.00090 -0.00067 -0.00036 0.00000 129 3S -0.00310 -0.00238 -0.00129 -0.00319 0.00001 130 3PX -0.00094 0.00058 -0.00090 -0.00063 0.00000 131 3PY -0.00193 0.00115 -0.00002 -0.00150 0.00001 132 3PZ -0.00109 -0.00149 -0.00084 -0.00087 0.00001 133 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 134 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 135 4ZZ 0.00002 0.00007 0.00000 0.00007 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 138 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 139 18 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 140 2S 0.00010 0.00023 0.00015 0.00016 0.00000 141 19 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 -0.00036 0.00000 0.00004 0.00000 143 2PX 0.00010 -0.00028 -0.00002 0.00008 0.00000 144 2PY 0.00004 0.00003 -0.00001 0.00003 0.00000 145 2PZ -0.00006 -0.00027 0.00000 -0.00001 0.00000 146 3S 0.00029 -0.00281 0.00000 0.00016 0.00000 147 3PX 0.00073 0.00282 0.00003 0.00047 0.00000 148 3PY 0.00025 0.00013 0.00002 0.00012 0.00000 149 3PZ 0.00003 -0.00203 0.00003 -0.00001 0.00001 150 4XX 0.00001 0.00007 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00016 -0.00053 -0.00001 -0.00001 0.00000 157 2S -0.00211 0.00392 -0.00011 -0.00005 0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00003 0.00035 0.00001 0.00003 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00000 0.00001 0.00002 0.00000 162 2PX 0.00000 -0.00001 -0.00002 0.00001 0.00000 163 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 164 2PZ -0.00002 -0.00002 -0.00002 -0.00001 0.00000 165 3S 0.00011 -0.00012 -0.00003 0.00016 0.00000 166 3PX -0.00015 -0.00004 -0.00022 0.00004 0.00000 167 3PY 0.00007 -0.00030 -0.00014 0.00004 0.00000 168 3PZ -0.00020 -0.00002 -0.00013 -0.00005 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S -0.00010 -0.00005 0.00000 -0.00016 0.00000 177 2PX 0.00021 -0.00002 -0.00006 0.00024 0.00000 178 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 179 2PZ 0.00038 0.00023 -0.00005 0.00033 0.00000 180 3S -0.00101 -0.00067 0.00004 -0.00139 0.00000 181 3PX 0.00193 0.00014 -0.00028 0.00147 0.00001 182 3PY 0.00011 -0.00038 0.00017 0.00007 0.00000 183 3PZ 0.00279 0.00145 -0.00022 0.00147 0.00001 184 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 186 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00001 0.00004 0.00000 0.00001 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 96 97 98 99 100 96 4YY 0.00082 97 4ZZ -0.00016 0.00120 98 4XY 0.00000 0.00000 0.00067 99 4XZ 0.00000 0.00000 0.00000 0.00030 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 101 12 H 1S -0.00032 0.00216 0.00003 0.00005 0.00418 102 2S -0.00041 0.00224 0.00001 0.00001 0.00090 103 13 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00005 104 2S 0.00068 -0.00049 0.00000 0.00000 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 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 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00005 0.00000 0.00004 0.00000 112 3S -0.00005 0.00012 0.00000 0.00006 0.00000 113 3PX -0.00003 0.00011 0.00000 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 115 3PZ -0.00008 0.00019 0.00000 0.00012 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00002 -0.00003 -0.00001 0.00001 -0.00001 130 3PX -0.00001 0.00001 0.00000 0.00000 -0.00002 131 3PY 0.00003 -0.00006 0.00000 0.00000 0.00001 132 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21651 102 2S 0.11073 0.15116 103 13 H 1S -0.00001 -0.00091 0.21631 104 2S -0.00083 -0.00414 0.11427 0.16016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21631 106 2S 0.00000 -0.00012 0.00000 0.00000 0.11427 107 15 C 1S 0.00000 0.00000 0.00000 0.00013 0.00000 108 2S 0.00000 0.00009 -0.00010 -0.00206 0.00000 109 2PX 0.00000 0.00007 -0.00017 -0.00194 0.00000 110 2PY 0.00000 0.00002 -0.00024 -0.00445 0.00000 111 2PZ 0.00000 0.00026 -0.00006 -0.00099 0.00000 112 3S 0.00003 0.00049 -0.00254 -0.01011 0.00008 113 3PX 0.00007 0.00070 -0.00202 -0.00483 0.00000 114 3PY 0.00002 0.00019 -0.00035 -0.00345 0.00020 115 3PZ -0.00002 0.00041 -0.00064 -0.00233 -0.00001 116 4XX 0.00000 0.00001 0.00000 -0.00023 0.00000 117 4YY 0.00000 0.00000 0.00005 0.00074 0.00000 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00020 0.00000 119 4XY 0.00000 0.00000 0.00003 0.00007 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 121 4YZ 0.00000 0.00000 0.00002 0.00010 0.00000 122 16 H 1S 0.00000 0.00000 -0.00001 -0.00057 0.00000 123 2S 0.00000 -0.00016 -0.00051 -0.00278 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00001 0.00000 0.00007 -0.00010 126 2PX 0.00000 0.00000 0.00000 0.00002 -0.00017 127 2PY 0.00000 0.00000 0.00000 0.00033 -0.00024 128 2PZ 0.00000 -0.00001 0.00000 0.00002 -0.00006 129 3S 0.00000 0.00001 0.00008 0.00142 -0.00254 130 3PX 0.00000 -0.00006 0.00000 0.00005 -0.00202 131 3PY 0.00000 0.00006 0.00020 0.00284 -0.00035 132 3PZ 0.00001 0.00008 -0.00001 -0.00001 -0.00064 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00001 0.00005 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00002 0.00000 -0.00014 -0.00051 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 0.00000 -0.00016 0.00000 147 3PX 0.00000 -0.00002 0.00000 -0.00014 0.00000 148 3PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 149 3PZ -0.00001 -0.00007 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00003 0.00037 0.00000 0.00010 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00001 -0.00004 166 3PX 0.00000 -0.00001 0.00000 -0.00003 -0.00017 167 3PY 0.00000 -0.00001 0.00000 -0.00003 -0.00003 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 176 2S 0.00000 0.00000 0.00000 0.00014 0.00000 177 2PX 0.00000 0.00001 0.00000 -0.00024 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00018 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00014 -0.00004 0.00121 0.00000 181 3PX 0.00000 0.00018 -0.00017 -0.00152 0.00000 182 3PY 0.00000 -0.00001 -0.00003 0.00108 0.00000 183 3PZ -0.00001 -0.00010 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 185 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.16015 107 15 C 1S 0.00000 2.05255 108 2S 0.00007 -0.01298 0.32895 109 2PX 0.00002 0.00000 0.00000 0.33464 110 2PY 0.00033 0.00000 0.00000 0.00000 0.40769 111 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 3S 0.00142 -0.03615 0.23800 0.00000 0.00000 113 3PX 0.00005 0.00000 0.00000 0.06091 0.00000 114 3PY 0.00284 0.00000 0.00000 0.00000 0.09260 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00107 -0.00531 0.00000 0.00000 117 4YY 0.00001 -0.00116 -0.00400 0.00000 0.00000 118 4ZZ 0.00000 -0.00129 -0.00119 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00176 0.02987 0.00001 0.01684 123 2S -0.00014 -0.00111 0.01288 -0.00007 0.01068 124 17 C 1S 0.00013 0.00000 -0.00015 0.00000 -0.00106 125 2S -0.00206 -0.00015 0.00386 0.00000 0.02327 126 2PX -0.00194 0.00000 0.00000 0.00180 0.00000 127 2PY -0.00445 -0.00106 0.02327 0.00000 0.08201 128 2PZ -0.00099 0.00000 0.00000 0.00000 0.00000 129 3S -0.01011 0.00073 0.00223 0.00000 0.03011 130 3PX -0.00483 0.00000 0.00000 0.00352 0.00000 131 3PY -0.00346 -0.00045 0.01283 0.00000 0.03077 132 3PZ -0.00234 0.00000 0.00000 0.00000 0.00000 133 4XX -0.00023 0.00000 -0.00029 0.00000 -0.00101 134 4YY 0.00075 -0.00012 0.00286 0.00000 0.00385 135 4ZZ -0.00020 0.00000 -0.00028 0.00000 -0.00070 136 4XY 0.00007 0.00000 0.00000 0.00074 0.00000 137 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00010 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00057 0.00000 -0.00011 0.00000 -0.00031 140 2S -0.00278 0.00012 -0.00186 0.00001 -0.00485 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 -0.00008 -0.00019 -0.00014 143 2PX -0.00001 0.00000 -0.00030 -0.00056 -0.00016 144 2PY 0.00000 0.00000 -0.00001 -0.00034 0.00001 145 2PZ 0.00000 0.00000 -0.00011 -0.00023 -0.00010 146 3S -0.00016 0.00006 -0.00051 -0.00207 -0.00131 147 3PX -0.00014 0.00021 -0.00252 -0.00129 -0.00101 148 3PY -0.00001 0.00001 -0.00016 -0.00215 0.00002 149 3PZ -0.00001 0.00008 -0.00107 -0.00160 -0.00063 150 4XX 0.00000 0.00000 0.00004 0.00015 0.00000 151 4YY 0.00000 0.00000 -0.00001 -0.00005 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00001 153 4XY 0.00000 0.00000 0.00001 0.00004 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00010 0.00000 -0.00008 0.00002 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00013 0.00059 0.00002 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00014 0.00000 -0.00001 -0.00003 -0.00002 162 2PX -0.00024 0.00000 -0.00001 0.00001 -0.00011 163 2PY 0.00018 0.00000 -0.00007 -0.00007 -0.00022 164 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00003 165 3S 0.00121 -0.00001 -0.00014 -0.00086 0.00093 166 3PX -0.00152 0.00001 -0.00035 0.00007 -0.00181 167 3PY 0.00108 0.00008 -0.00223 -0.00116 -0.00387 168 3PZ 0.00003 0.00000 -0.00009 0.00009 -0.00058 169 4XX -0.00005 0.00000 0.00000 0.00000 -0.00003 170 4YY -0.00002 0.00000 -0.00001 -0.00001 -0.00004 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00001 0.00001 0.00008 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 175 23 O 1S 0.00000 0.00000 -0.00003 -0.00045 -0.00002 176 2S 0.00000 -0.00001 0.00048 0.00909 0.00064 177 2PX 0.00000 -0.00020 0.01152 0.03809 0.00467 178 2PY 0.00000 -0.00002 0.00125 0.00486 -0.00020 179 2PZ 0.00000 -0.00003 0.00170 0.00728 0.00052 180 3S 0.00001 0.00085 -0.00717 0.01181 -0.00208 181 3PX -0.00003 -0.00232 0.02415 0.03820 0.00680 182 3PY -0.00003 -0.00044 0.00403 0.00894 -0.00285 183 3PZ 0.00000 -0.00027 0.00312 0.00714 0.00078 184 4XX 0.00000 -0.00015 0.00230 0.00083 0.00086 185 4YY 0.00000 0.00000 -0.00002 0.00048 0.00000 186 4ZZ 0.00000 0.00000 -0.00021 -0.00041 0.00013 187 4XY 0.00000 -0.00005 0.00066 0.00150 0.00039 188 4XZ 0.00000 -0.00005 0.00058 0.00057 0.00010 189 4YZ 0.00000 -0.00001 0.00008 0.00026 0.00010 111 112 113 114 115 111 2PZ 0.40724 112 3S 0.00000 0.34395 113 3PX 0.00000 0.00000 0.05729 114 3PY 0.00000 0.00000 0.00000 0.08094 115 3PZ 0.08657 0.00000 0.00000 0.00000 0.06383 116 4XX 0.00000 -0.00647 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00241 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.08112 0.04064 0.00024 0.00763 0.04190 123 2S 0.05255 0.02059 0.00016 0.00768 0.03876 124 17 C 1S 0.00000 0.00073 0.00000 -0.00045 0.00000 125 2S 0.00000 0.00223 0.00000 0.01284 0.00000 126 2PX 0.00000 0.00000 0.00352 0.00000 0.00000 127 2PY 0.00000 0.03011 0.00000 0.03077 0.00000 128 2PZ 0.00081 0.00000 0.00000 0.00000 0.00419 129 3S 0.00000 -0.02468 0.00000 0.00643 0.00000 130 3PX 0.00000 0.00000 0.00363 0.00000 0.00000 131 3PY 0.00000 0.00643 0.00000 0.00877 0.00000 132 3PZ 0.00419 0.00000 0.00000 0.00000 0.00752 133 4XX 0.00000 -0.00123 0.00000 -0.00235 0.00000 134 4YY 0.00000 0.00445 0.00000 0.00301 0.00000 135 4ZZ 0.00000 -0.00146 0.00000 -0.00133 0.00000 136 4XY 0.00000 0.00000 0.00036 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00105 0.00000 0.00000 0.00000 0.00049 139 18 H 1S -0.00008 -0.00308 0.00000 -0.00267 -0.00010 140 2S -0.00132 -0.00981 0.00001 -0.00747 -0.00109 141 19 C 1S 0.00000 0.00004 0.00010 0.00007 0.00002 142 2S -0.00006 -0.00038 -0.00109 -0.00117 0.00012 143 2PX -0.00022 -0.00293 -0.00202 -0.00028 -0.00092 144 2PY -0.00015 0.00063 -0.00254 -0.00060 -0.00050 145 2PZ -0.00003 -0.00113 -0.00186 -0.00017 0.00003 146 3S -0.00063 0.00120 -0.00183 -0.00313 0.00005 147 3PX -0.00145 -0.00606 -0.00197 -0.00071 -0.00125 148 3PY -0.00107 0.00071 -0.00348 0.00003 -0.00087 149 3PZ -0.00003 -0.00336 -0.00027 -0.00056 0.00010 150 4XX 0.00006 0.00032 0.00026 -0.00001 0.00040 151 4YY -0.00001 -0.00017 -0.00070 0.00007 -0.00016 152 4ZZ 0.00000 -0.00006 0.00060 -0.00006 -0.00005 153 4XY 0.00001 0.00004 -0.00011 -0.00004 0.00001 154 4XZ 0.00001 -0.00006 0.00003 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00002 -0.00003 -0.00001 156 20 H 1S 0.00000 0.00004 0.00045 -0.00006 -0.00017 157 2S 0.00008 -0.00102 0.00308 0.00003 -0.00154 158 21 H 1S 0.00000 0.00013 0.00014 -0.00002 0.00007 159 2S 0.00004 0.00117 0.00068 0.00010 0.00046 160 22 O 1S 0.00000 -0.00009 0.00003 -0.00010 0.00000 161 2S 0.00000 0.00143 -0.00043 0.00105 0.00010 162 2PX 0.00000 -0.00016 0.00016 -0.00145 0.00021 163 2PY -0.00001 -0.00336 0.00071 -0.00444 0.00015 164 2PZ 0.00000 -0.00018 0.00011 -0.00035 0.00003 165 3S -0.00033 0.00926 -0.00348 0.00901 -0.00052 166 3PX -0.00003 -0.00069 0.00030 -0.00444 0.00052 167 3PY -0.00019 -0.01530 0.00186 -0.01299 0.00046 168 3PZ -0.00012 -0.00085 0.00045 -0.00137 -0.00002 169 4XX 0.00000 0.00000 0.00002 -0.00026 0.00005 170 4YY 0.00000 -0.00043 0.00006 -0.00053 0.00004 171 4ZZ 0.00000 -0.00007 0.00002 -0.00011 -0.00001 172 4XY 0.00000 -0.00001 0.00003 0.00004 0.00002 173 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00001 0.00002 0.00003 0.00001 175 23 O 1S -0.00010 0.00146 0.00011 -0.00015 0.00024 176 2S 0.00195 -0.02181 -0.00297 0.00165 -0.00273 177 2PX 0.00882 0.01039 0.00402 0.00117 0.00500 178 2PY 0.00076 0.00290 0.00067 0.00534 0.00038 179 2PZ -0.00045 -0.00009 0.00991 0.00022 0.00125 180 3S 0.00359 -0.07031 -0.01009 0.00112 -0.00644 181 3PX 0.01019 0.01969 0.00184 0.00180 0.00731 182 3PY 0.00162 0.00786 0.00176 0.01243 0.00083 183 3PZ -0.00456 -0.00160 0.01667 0.00041 0.00266 184 4XX 0.00104 0.00270 -0.00013 0.00038 0.00059 185 4YY 0.00007 0.00066 0.00055 -0.00017 0.00018 186 4ZZ -0.00001 0.00005 -0.00001 0.00014 -0.00023 187 4XY 0.00038 0.00031 0.00006 0.00042 0.00008 188 4XZ 0.00025 0.00016 0.00005 0.00001 0.00032 189 4YZ -0.00001 0.00002 0.00013 0.00005 0.00002 116 117 118 119 120 116 4XX 0.00333 117 4YY -0.00030 0.00176 118 4ZZ -0.00043 -0.00011 0.00205 119 4XY 0.00000 0.00000 0.00000 0.00125 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00178 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00143 -0.00085 0.00570 0.00001 0.00001 123 2S -0.00403 -0.00131 0.00629 0.00000 0.00001 124 17 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 125 2S -0.00029 0.00286 -0.00028 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 127 2PY -0.00101 0.00385 -0.00070 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00123 0.00445 -0.00146 0.00000 0.00000 130 3PX 0.00000 0.00000 0.00000 0.00036 0.00000 131 3PY -0.00235 0.00301 -0.00133 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 134 4YY -0.00003 0.00003 -0.00003 0.00000 0.00000 135 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 140 2S 0.00022 -0.00027 0.00010 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 0.00001 0.00002 0.00000 143 2PX 0.00005 -0.00002 0.00002 0.00005 0.00003 144 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 145 2PZ 0.00001 -0.00001 0.00001 0.00004 0.00001 146 3S -0.00017 -0.00011 0.00017 0.00009 -0.00006 147 3PX -0.00005 -0.00021 0.00037 0.00009 0.00008 148 3PY -0.00034 0.00002 0.00018 -0.00004 -0.00002 149 3PZ 0.00019 -0.00011 0.00000 0.00007 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00000 -0.00012 -0.00001 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00004 0.00000 0.00001 -0.00001 0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00007 0.00009 0.00004 -0.00004 0.00000 166 3PX 0.00000 0.00003 0.00003 0.00013 -0.00001 167 3PY -0.00011 0.00013 0.00004 0.00012 -0.00001 168 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00008 0.00000 0.00001 -0.00003 -0.00004 176 2S 0.00228 -0.00008 -0.00019 0.00068 0.00077 177 2PX 0.00127 -0.00043 0.00001 0.00094 0.00293 178 2PY 0.00102 0.00013 -0.00001 0.00055 0.00023 179 2PZ 0.00278 -0.00010 0.00012 0.00022 0.00011 180 3S 0.00435 0.00029 -0.00130 0.00098 0.00076 181 3PX 0.00086 -0.00171 0.00078 0.00039 0.00159 182 3PY 0.00171 -0.00034 -0.00011 0.00124 0.00019 183 3PZ 0.00422 -0.00047 -0.00081 0.00009 0.00129 184 4XX 0.00001 -0.00006 0.00002 0.00004 0.00008 185 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 -0.00001 0.00000 187 4XY 0.00005 0.00001 -0.00002 -0.00002 0.00011 188 4XZ 0.00007 -0.00001 0.00000 0.00002 0.00000 189 4YZ 0.00007 0.00000 0.00000 -0.00001 0.00001 121 122 123 124 125 121 4YZ 0.00107 122 16 H 1S 0.00242 0.21994 123 2S 0.00050 0.11568 0.16446 124 17 C 1S 0.00000 0.00000 0.00012 2.05255 125 2S 0.00000 -0.00011 -0.00186 -0.01298 0.32895 126 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 127 2PY 0.00000 -0.00031 -0.00485 0.00000 0.00000 128 2PZ 0.00105 -0.00008 -0.00132 0.00000 0.00000 129 3S 0.00000 -0.00308 -0.00981 -0.03615 0.23800 130 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 131 3PY 0.00000 -0.00267 -0.00747 0.00000 0.00000 132 3PZ 0.00049 -0.00010 -0.00109 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00022 -0.00107 -0.00531 134 4YY 0.00000 0.00001 -0.00027 -0.00116 -0.00400 135 4ZZ 0.00000 0.00000 0.00010 -0.00129 -0.00119 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ -0.00013 0.00004 0.00024 0.00000 0.00000 139 18 H 1S 0.00004 -0.00001 -0.00077 -0.00176 0.02987 140 2S 0.00024 -0.00077 -0.00336 -0.00111 0.01288 141 19 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2S 0.00001 0.00000 0.00019 0.00000 -0.00008 143 2PX 0.00002 0.00000 0.00023 0.00000 -0.00030 144 2PY 0.00000 0.00000 0.00020 0.00000 -0.00001 145 2PZ 0.00000 0.00000 0.00031 0.00000 -0.00011 146 3S 0.00003 0.00014 0.00119 0.00006 -0.00051 147 3PX 0.00003 0.00019 0.00169 0.00021 -0.00252 148 3PY -0.00002 0.00022 0.00144 0.00001 -0.00016 149 3PZ 0.00000 0.00004 0.00051 0.00008 -0.00106 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 151 4YY 0.00000 0.00000 0.00002 0.00000 -0.00001 152 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00001 -0.00045 0.00000 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00014 0.00000 0.00013 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 161 2S 0.00000 0.00000 0.00003 -0.00001 0.00048 162 2PX 0.00000 0.00000 0.00006 -0.00020 0.01152 163 2PY 0.00000 0.00000 0.00014 -0.00002 0.00125 164 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00169 165 3S 0.00000 0.00002 0.00038 0.00085 -0.00717 166 3PX 0.00003 0.00002 0.00038 -0.00232 0.02416 167 3PY 0.00002 0.00003 0.00123 -0.00044 0.00403 168 3PZ -0.00002 0.00000 -0.00006 -0.00027 0.00311 169 4XX 0.00000 0.00000 0.00001 -0.00015 0.00230 170 4YY 0.00000 0.00000 0.00002 0.00000 -0.00002 171 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00021 172 4XY 0.00000 0.00000 0.00000 -0.00005 0.00067 173 4XZ 0.00000 0.00000 -0.00001 -0.00005 0.00058 174 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00008 175 23 O 1S -0.00001 0.00000 0.00014 0.00000 0.00000 176 2S 0.00011 -0.00008 -0.00214 0.00000 -0.00001 177 2PX 0.00024 0.00000 -0.00011 0.00000 -0.00001 178 2PY 0.00010 0.00000 -0.00001 0.00000 -0.00007 179 2PZ 0.00000 -0.00026 -0.00541 0.00000 0.00000 180 3S 0.00020 -0.00291 -0.01155 -0.00001 -0.00014 181 3PX 0.00014 0.00083 0.00300 0.00001 -0.00035 182 3PY 0.00022 -0.00001 0.00005 0.00008 -0.00223 183 3PZ 0.00005 -0.00511 -0.02042 0.00000 -0.00009 184 4XX 0.00002 0.00002 -0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4ZZ 0.00000 0.00009 0.00066 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00001 0.00000 0.00001 188 4XZ 0.00001 0.00010 0.00013 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 126 127 128 129 130 126 2PX 0.33463 127 2PY 0.00000 0.40768 128 2PZ 0.00000 0.00000 0.40727 129 3S 0.00000 0.00000 0.00000 0.34395 130 3PX 0.06091 0.00000 0.00000 0.00000 0.05729 131 3PY 0.00000 0.09259 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.08658 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00647 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00241 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00099 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00001 0.01683 0.08113 0.04064 0.00025 140 2S -0.00007 0.01067 0.05256 0.02059 0.00017 141 19 C 1S 0.00000 0.00000 0.00000 0.00004 0.00010 142 2S -0.00019 -0.00014 -0.00006 -0.00038 -0.00109 143 2PX -0.00056 -0.00016 -0.00022 -0.00292 -0.00202 144 2PY -0.00034 0.00001 -0.00015 0.00063 -0.00254 145 2PZ -0.00023 -0.00010 -0.00003 -0.00113 -0.00186 146 3S -0.00207 -0.00131 -0.00063 0.00120 -0.00183 147 3PX -0.00129 -0.00101 -0.00145 -0.00606 -0.00197 148 3PY -0.00215 0.00002 -0.00106 0.00071 -0.00348 149 3PZ -0.00160 -0.00063 -0.00003 -0.00336 -0.00027 150 4XX 0.00015 0.00000 0.00006 0.00032 0.00026 151 4YY -0.00005 0.00000 -0.00001 -0.00017 -0.00070 152 4ZZ 0.00002 -0.00001 0.00000 -0.00006 0.00060 153 4XY 0.00004 0.00000 0.00001 0.00004 -0.00011 154 4XZ 0.00004 0.00000 0.00001 -0.00006 0.00003 155 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00004 0.00045 157 2S 0.00002 0.00005 0.00008 -0.00102 0.00308 158 21 H 1S 0.00000 0.00000 0.00000 0.00013 0.00014 159 2S 0.00059 0.00002 0.00004 0.00117 0.00068 160 22 O 1S -0.00045 -0.00002 -0.00010 0.00146 0.00011 161 2S 0.00909 0.00064 0.00195 -0.02181 -0.00297 162 2PX 0.03811 0.00468 0.00881 0.01039 0.00403 163 2PY 0.00486 -0.00020 0.00076 0.00290 0.00068 164 2PZ 0.00727 0.00052 -0.00045 -0.00010 0.00990 165 3S 0.01181 -0.00209 0.00358 -0.07033 -0.01009 166 3PX 0.03822 0.00681 0.01017 0.01970 0.00184 167 3PY 0.00894 -0.00286 0.00162 0.00787 0.00177 168 3PZ 0.00713 0.00078 -0.00456 -0.00160 0.01666 169 4XX 0.00084 0.00086 0.00104 0.00270 -0.00013 170 4YY 0.00048 0.00000 0.00007 0.00066 0.00055 171 4ZZ -0.00041 0.00013 -0.00001 0.00005 -0.00001 172 4XY 0.00150 0.00039 0.00038 0.00031 0.00006 173 4XZ 0.00057 0.00010 0.00025 0.00016 0.00005 174 4YZ 0.00026 0.00010 -0.00001 0.00002 0.00013 175 23 O 1S 0.00000 0.00000 0.00000 -0.00009 0.00003 176 2S -0.00003 -0.00002 0.00000 0.00143 -0.00043 177 2PX 0.00001 -0.00011 0.00000 -0.00016 0.00016 178 2PY -0.00007 -0.00022 -0.00001 -0.00336 0.00071 179 2PZ 0.00000 -0.00003 0.00000 -0.00018 0.00011 180 3S -0.00086 0.00093 -0.00033 0.00925 -0.00348 181 3PX 0.00007 -0.00181 -0.00004 -0.00069 0.00030 182 3PY -0.00116 -0.00387 -0.00019 -0.01530 0.00186 183 3PZ 0.00009 -0.00058 -0.00012 -0.00086 0.00045 184 4XX 0.00000 -0.00003 0.00000 0.00000 0.00002 185 4YY -0.00001 -0.00004 0.00000 -0.00043 0.00006 186 4ZZ 0.00000 -0.00001 0.00000 -0.00007 0.00002 187 4XY 0.00001 0.00008 0.00000 -0.00001 0.00003 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00002 0.00000 0.00001 0.00002 131 132 133 134 135 131 3PY 0.08094 132 3PZ 0.00000 0.06383 133 4XX 0.00000 0.00000 0.00333 134 4YY 0.00000 0.00000 -0.00030 0.00176 135 4ZZ 0.00000 0.00000 -0.00043 -0.00011 0.00205 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00763 0.04191 -0.00143 -0.00085 0.00570 140 2S 0.00767 0.03876 -0.00403 -0.00131 0.00629 141 19 C 1S 0.00007 0.00002 0.00000 0.00000 0.00000 142 2S -0.00117 0.00012 0.00000 -0.00001 0.00001 143 2PX -0.00028 -0.00092 0.00005 -0.00002 0.00002 144 2PY -0.00060 -0.00050 -0.00002 0.00000 0.00002 145 2PZ -0.00017 0.00003 0.00001 -0.00001 0.00001 146 3S -0.00313 0.00005 -0.00017 -0.00011 0.00017 147 3PX -0.00071 -0.00124 -0.00005 -0.00021 0.00037 148 3PY 0.00003 -0.00086 -0.00034 0.00002 0.00018 149 3PZ -0.00056 0.00010 0.00018 -0.00011 0.00000 150 4XX -0.00001 0.00040 0.00000 0.00000 0.00000 151 4YY 0.00007 -0.00016 0.00000 0.00000 0.00000 152 4ZZ -0.00006 -0.00005 0.00001 0.00000 0.00000 153 4XY -0.00004 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 155 4YZ -0.00003 -0.00001 0.00001 0.00000 0.00000 156 20 H 1S -0.00006 -0.00017 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00154 0.00009 0.00000 -0.00011 158 21 H 1S -0.00002 0.00007 0.00000 0.00000 0.00000 159 2S 0.00010 0.00046 -0.00004 0.00000 0.00001 160 22 O 1S -0.00015 0.00024 -0.00009 0.00000 0.00001 161 2S 0.00165 -0.00273 0.00228 -0.00008 -0.00019 162 2PX 0.00117 0.00499 0.00127 -0.00043 0.00001 163 2PY 0.00534 0.00038 0.00102 0.00013 -0.00001 164 2PZ 0.00022 0.00126 0.00278 -0.00010 0.00012 165 3S 0.00112 -0.00643 0.00436 0.00029 -0.00130 166 3PX 0.00180 0.00731 0.00087 -0.00171 0.00078 167 3PY 0.01243 0.00083 0.00171 -0.00034 -0.00011 168 3PZ 0.00041 0.00267 0.00421 -0.00047 -0.00081 169 4XX 0.00038 0.00059 0.00001 -0.00006 0.00002 170 4YY -0.00017 0.00018 0.00010 -0.00003 0.00000 171 4ZZ 0.00014 -0.00023 -0.00011 0.00000 0.00002 172 4XY 0.00042 0.00008 0.00006 0.00001 -0.00002 173 4XZ 0.00001 0.00032 0.00007 -0.00001 0.00000 174 4YZ 0.00005 0.00002 0.00007 0.00000 0.00000 175 23 O 1S -0.00010 0.00000 0.00000 0.00000 0.00000 176 2S 0.00105 0.00010 0.00000 0.00000 0.00000 177 2PX -0.00145 0.00021 0.00000 0.00000 0.00000 178 2PY -0.00444 0.00015 0.00000 0.00000 0.00000 179 2PZ -0.00035 0.00003 0.00000 0.00000 0.00000 180 3S 0.00901 -0.00052 -0.00007 0.00009 0.00004 181 3PX -0.00444 0.00052 0.00000 0.00003 0.00003 182 3PY -0.01299 0.00046 -0.00011 0.00013 0.00004 183 3PZ -0.00137 -0.00002 0.00002 0.00001 -0.00001 184 4XX -0.00026 0.00005 0.00000 0.00000 0.00000 185 4YY -0.00053 0.00004 0.00000 0.00000 0.00000 186 4ZZ -0.00011 -0.00001 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00002 0.00000 0.00001 0.00000 188 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00003 0.00001 0.00000 0.00000 0.00000 136 137 138 139 140 136 4XY 0.00125 137 4XZ 0.00000 0.00178 138 4YZ 0.00000 0.00000 0.00107 139 18 H 1S 0.00001 0.00002 0.00242 0.21994 140 2S 0.00000 0.00001 0.00050 0.11568 0.16446 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 142 2S 0.00002 0.00000 0.00001 0.00000 0.00019 143 2PX 0.00005 0.00003 0.00002 0.00000 0.00023 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00020 145 2PZ 0.00004 0.00001 0.00000 0.00000 0.00031 146 3S 0.00009 -0.00006 0.00003 0.00014 0.00119 147 3PX 0.00009 0.00008 0.00003 0.00019 0.00169 148 3PY -0.00004 -0.00002 -0.00002 0.00022 0.00144 149 3PZ 0.00007 -0.00002 0.00000 0.00004 0.00051 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 152 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00005 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S -0.00001 -0.00008 0.00000 -0.00001 -0.00045 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00002 0.00000 0.00000 0.00014 160 22 O 1S -0.00003 -0.00004 -0.00001 0.00000 0.00014 161 2S 0.00068 0.00077 0.00011 -0.00008 -0.00214 162 2PX 0.00094 0.00293 0.00024 0.00000 -0.00011 163 2PY 0.00055 0.00023 0.00010 0.00000 -0.00001 164 2PZ 0.00022 0.00011 0.00000 -0.00026 -0.00541 165 3S 0.00098 0.00076 0.00020 -0.00291 -0.01156 166 3PX 0.00039 0.00159 0.00014 0.00083 0.00300 167 3PY 0.00124 0.00019 0.00022 -0.00001 0.00005 168 3PZ 0.00009 0.00129 0.00005 -0.00511 -0.02041 169 4XX 0.00004 0.00008 0.00002 0.00002 -0.00001 170 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 171 4ZZ -0.00001 0.00000 0.00000 0.00009 0.00066 172 4XY -0.00002 0.00011 -0.00001 0.00000 0.00001 173 4XZ 0.00002 0.00000 0.00001 0.00010 0.00013 174 4YZ -0.00001 0.00001 0.00000 0.00000 0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00003 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00006 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00014 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00004 0.00000 0.00000 0.00002 0.00038 181 3PX 0.00013 -0.00001 0.00003 0.00002 0.00038 182 3PY 0.00012 -0.00001 0.00002 0.00003 0.00123 183 3PZ 0.00001 0.00002 -0.00002 0.00000 -0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 142 143 144 145 141 19 C 1S 2.05014 142 2S -0.01444 0.34507 143 2PX 0.00000 0.00000 0.41926 144 2PY 0.00000 0.00000 0.00000 0.29102 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.42109 146 3S -0.02826 0.21428 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.08714 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04466 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.07797 150 4XX -0.00141 0.00046 0.00000 0.00000 0.00000 151 4YY -0.00101 -0.00782 0.00000 0.00000 0.00000 152 4ZZ -0.00140 -0.00016 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00192 0.03356 0.00482 0.00000 0.09529 157 2S -0.00090 0.01397 0.00350 0.00000 0.05833 158 21 H 1S -0.00190 0.03405 0.09414 0.00000 0.00730 159 2S -0.00127 0.01882 0.05589 0.00000 0.00548 160 22 O 1S 0.00000 -0.00001 -0.00012 -0.00037 -0.00010 161 2S -0.00001 0.00006 0.00240 0.00748 0.00218 162 2PX -0.00004 0.00210 -0.00005 0.00880 0.00204 163 2PY -0.00018 0.01148 0.01057 0.02154 0.01069 164 2PZ -0.00004 0.00255 0.00212 0.01094 0.00006 165 3S 0.00092 -0.01456 0.00313 0.00690 0.00230 166 3PX -0.00025 0.00249 -0.00303 0.00800 0.00129 167 3PY -0.00278 0.02831 0.01475 0.01907 0.01522 168 3PZ -0.00039 0.00397 0.00161 0.01370 -0.00451 169 4XX 0.00000 -0.00009 -0.00009 -0.00039 0.00001 170 4YY -0.00014 0.00249 0.00163 0.00152 0.00170 171 4ZZ 0.00000 0.00006 0.00009 0.00009 -0.00008 172 4XY -0.00005 0.00061 0.00004 0.00017 0.00031 173 4XZ -0.00001 0.00013 0.00001 0.00012 0.00001 174 4YZ -0.00008 0.00094 0.00059 0.00094 0.00001 175 23 O 1S 0.00000 -0.00001 -0.00012 -0.00037 -0.00010 176 2S -0.00001 0.00006 0.00240 0.00749 0.00217 177 2PX -0.00004 0.00210 -0.00005 0.00880 0.00204 178 2PY -0.00018 0.01148 0.01058 0.02157 0.01068 179 2PZ -0.00004 0.00255 0.00211 0.01093 0.00006 180 3S 0.00092 -0.01456 0.00313 0.00691 0.00230 181 3PX -0.00025 0.00249 -0.00303 0.00800 0.00129 182 3PY -0.00278 0.02832 0.01475 0.01909 0.01521 183 3PZ -0.00038 0.00396 0.00161 0.01368 -0.00451 184 4XX 0.00000 -0.00009 -0.00009 -0.00039 0.00001 185 4YY -0.00014 0.00249 0.00163 0.00153 0.00170 186 4ZZ 0.00000 0.00006 0.00009 0.00009 -0.00008 187 4XY -0.00005 0.00061 0.00004 0.00017 0.00031 188 4XZ -0.00001 0.00013 0.00001 0.00012 0.00001 189 4YZ -0.00008 0.00094 0.00058 0.00094 0.00001 146 147 148 149 150 146 3S 0.23691 147 3PX 0.00000 0.06322 148 3PY 0.00000 0.00000 0.03415 149 3PZ 0.00000 0.00000 0.00000 0.06030 150 4XX 0.00092 0.00000 0.00000 0.00000 0.00298 151 4YY -0.00794 0.00000 0.00000 0.00000 -0.00034 152 4ZZ 0.00224 0.00000 0.00000 0.00000 -0.00051 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.04471 0.00112 0.00000 0.04049 -0.00138 157 2S 0.02600 0.00108 0.00000 0.02538 -0.00492 158 21 H 1S 0.03757 0.04709 0.00000 0.00071 0.00817 159 2S 0.01853 0.03910 0.00000 0.00056 0.00809 160 22 O 1S 0.00103 0.00012 -0.00012 0.00006 0.00001 161 2S -0.01568 -0.00143 0.00026 -0.00073 -0.00028 162 2PX 0.00163 -0.00043 0.00384 0.00216 0.00002 163 2PY 0.00980 0.00438 0.00057 0.00440 0.00006 164 2PZ 0.00169 0.00208 0.00698 0.00256 0.00029 165 3S -0.06101 -0.00422 -0.00379 -0.00384 -0.00171 166 3PX 0.00157 -0.00046 0.00381 0.00326 -0.00090 167 3PY 0.02257 0.00682 -0.00002 0.00700 0.00037 168 3PZ 0.00141 0.00316 0.01131 0.00786 0.00124 169 4XX 0.00003 -0.00037 -0.00034 -0.00019 0.00004 170 4YY 0.00283 0.00081 0.00012 0.00089 0.00000 171 4ZZ 0.00062 0.00017 0.00048 -0.00017 -0.00003 172 4XY 0.00023 0.00014 0.00003 0.00009 0.00000 173 4XZ 0.00003 0.00007 -0.00001 0.00002 0.00000 174 4YZ 0.00032 0.00013 0.00006 0.00021 0.00000 175 23 O 1S 0.00103 0.00012 -0.00012 0.00006 0.00001 176 2S -0.01569 -0.00143 0.00026 -0.00073 -0.00028 177 2PX 0.00163 -0.00043 0.00384 0.00216 0.00002 178 2PY 0.00981 0.00438 0.00057 0.00440 0.00006 179 2PZ 0.00169 0.00208 0.00697 0.00257 0.00029 180 3S -0.06101 -0.00422 -0.00380 -0.00384 -0.00171 181 3PX 0.00156 -0.00046 0.00382 0.00326 -0.00090 182 3PY 0.02258 0.00682 -0.00002 0.00699 0.00037 183 3PZ 0.00141 0.00316 0.01130 0.00787 0.00124 184 4XX 0.00003 -0.00037 -0.00034 -0.00019 0.00004 185 4YY 0.00283 0.00081 0.00012 0.00089 0.00000 186 4ZZ 0.00062 0.00017 0.00048 -0.00017 -0.00003 187 4XY 0.00023 0.00014 0.00003 0.00009 0.00000 188 4XZ 0.00003 0.00007 -0.00001 0.00002 0.00000 189 4YZ 0.00032 0.00013 0.00006 0.00021 0.00000 151 152 153 154 155 151 4YY 0.00348 152 4ZZ -0.00050 0.00342 153 4XY 0.00000 0.00000 0.00232 154 4XZ 0.00000 0.00000 0.00000 0.00111 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00276 156 20 H 1S -0.00153 0.00880 0.00000 0.00057 0.00000 157 2S -0.00369 0.00995 0.00000 0.00008 0.00000 158 21 H 1S -0.00131 -0.00153 0.00000 0.00113 0.00000 159 2S -0.00217 -0.00500 0.00000 0.00021 0.00000 160 22 O 1S -0.00007 0.00001 -0.00004 -0.00001 -0.00005 161 2S 0.00179 -0.00016 0.00082 0.00022 0.00115 162 2PX 0.00123 0.00021 -0.00008 0.00000 0.00128 163 2PY -0.00046 0.00010 0.00198 0.00091 0.00240 164 2PZ 0.00174 -0.00001 0.00137 -0.00002 -0.00017 165 3S 0.00585 -0.00114 0.00058 0.00013 0.00102 166 3PX 0.00155 0.00094 0.00050 -0.00001 0.00088 167 3PY -0.00090 0.00037 0.00085 0.00063 0.00108 168 3PZ 0.00284 -0.00149 0.00097 0.00007 0.00064 169 4XX -0.00011 -0.00003 0.00000 0.00000 -0.00004 170 4YY -0.00007 0.00003 0.00010 0.00013 0.00016 171 4ZZ -0.00005 0.00002 -0.00001 0.00000 0.00000 172 4XY 0.00008 0.00000 0.00000 0.00000 0.00005 173 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00010 0.00000 0.00012 0.00000 0.00000 175 23 O 1S -0.00007 0.00001 -0.00004 -0.00001 -0.00005 176 2S 0.00179 -0.00016 0.00082 0.00022 0.00115 177 2PX 0.00123 0.00021 -0.00008 0.00000 0.00128 178 2PY -0.00046 0.00010 0.00198 0.00091 0.00240 179 2PZ 0.00174 -0.00001 0.00137 -0.00002 -0.00017 180 3S 0.00585 -0.00115 0.00058 0.00013 0.00102 181 3PX 0.00155 0.00094 0.00050 -0.00001 0.00088 182 3PY -0.00090 0.00037 0.00086 0.00062 0.00108 183 3PZ 0.00283 -0.00148 0.00097 0.00007 0.00065 184 4XX -0.00011 -0.00003 0.00000 0.00000 -0.00004 185 4YY -0.00007 0.00003 0.00010 0.00013 0.00016 186 4ZZ -0.00005 0.00002 -0.00001 0.00000 0.00000 187 4XY 0.00008 0.00000 0.00000 0.00000 0.00005 188 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00010 0.00000 0.00012 0.00000 0.00000 156 157 158 159 160 156 20 H 1S 0.22297 157 2S 0.11961 0.19457 158 21 H 1S -0.00057 -0.01044 0.22321 159 2S -0.01005 -0.03697 0.11348 0.15803 160 22 O 1S 0.00000 0.00001 0.00000 0.00008 2.07635 161 2S -0.00003 -0.00017 -0.00007 -0.00140 -0.04156 162 2PX 0.00001 0.00056 -0.00020 -0.00431 0.00000 163 2PY -0.00003 -0.00097 -0.00004 -0.00130 0.00000 164 2PZ -0.00026 -0.00760 0.00002 0.00067 0.00000 165 3S -0.00146 -0.00164 -0.00211 -0.00487 -0.04236 166 3PX 0.00039 0.00270 -0.00408 -0.01571 0.00000 167 3PY -0.00047 -0.00327 -0.00052 -0.00381 0.00000 168 3PZ -0.00639 -0.03053 0.00059 0.00314 0.00000 169 4XX -0.00001 -0.00028 0.00011 0.00088 -0.00054 170 4YY 0.00000 -0.00016 0.00000 -0.00031 -0.00041 171 4ZZ 0.00007 0.00052 -0.00001 -0.00018 -0.00041 172 4XY 0.00000 0.00001 0.00004 -0.00001 0.00000 173 4XZ 0.00001 0.00005 0.00001 0.00000 0.00000 174 4YZ 0.00002 -0.00018 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00001 0.00000 0.00008 0.00000 176 2S -0.00003 -0.00017 -0.00007 -0.00140 0.00000 177 2PX 0.00001 0.00056 -0.00020 -0.00432 0.00000 178 2PY -0.00003 -0.00097 -0.00004 -0.00130 0.00000 179 2PZ -0.00026 -0.00760 0.00002 0.00067 0.00000 180 3S -0.00146 -0.00165 -0.00211 -0.00487 -0.00001 181 3PX 0.00039 0.00270 -0.00409 -0.01571 0.00000 182 3PY -0.00047 -0.00328 -0.00052 -0.00380 0.00003 183 3PZ -0.00639 -0.03052 0.00059 0.00314 0.00000 184 4XX -0.00001 -0.00028 0.00011 0.00088 0.00000 185 4YY 0.00000 -0.00016 0.00000 -0.00031 0.00000 186 4ZZ 0.00007 0.00052 -0.00001 -0.00018 0.00000 187 4XY 0.00000 0.00001 0.00004 -0.00001 0.00000 188 4XZ 0.00001 0.00005 0.00001 0.00000 0.00000 189 4YZ 0.00002 -0.00018 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.49909 162 2PX 0.00000 0.59691 163 2PY 0.00000 0.00000 0.66117 164 2PZ 0.00000 0.00000 0.00000 0.76152 165 3S 0.46221 0.00000 0.00000 0.00000 0.79034 166 3PX 0.00000 0.18300 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21654 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.25982 0.00000 169 4XX -0.00066 0.00000 0.00000 0.00000 -0.00213 170 4YY -0.00472 0.00000 0.00000 0.00000 -0.01312 171 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00743 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00036 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00009 0.00000 -0.00117 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00036 0.00000 -0.00117 0.00000 0.00649 181 3PX 0.00000 -0.00021 0.00000 0.00000 0.00000 182 3PY -0.00076 0.00000 -0.00623 0.00000 -0.00589 183 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23308 167 3PY 0.00000 0.28508 168 3PZ 0.00000 0.00000 0.35904 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00007 0.00270 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00076 0.00000 0.00000 0.00000 177 2PX -0.00021 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00623 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00006 0.00000 0.00000 180 3S 0.00000 -0.00589 0.00000 -0.00003 -0.00031 181 3PX -0.00187 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02570 0.00000 -0.00010 0.00007 183 3PZ 0.00000 0.00000 0.00094 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00007 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00067 172 4XY 0.00000 0.00141 173 4XZ 0.00000 0.00000 0.00052 174 4YZ 0.00000 0.00000 0.00000 0.00124 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07635 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04156 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04236 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49909 177 2PX 0.00000 0.59695 178 2PY 0.00000 0.00000 0.66112 179 2PZ 0.00000 0.00000 0.00000 0.76155 180 3S 0.46221 0.00000 0.00000 0.00000 0.79033 181 3PX 0.00000 0.18302 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21652 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25983 0.00000 184 4XX -0.00067 0.00000 0.00000 0.00000 -0.00213 185 4YY -0.00472 0.00000 0.00000 0.00000 -0.01312 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00743 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23313 182 3PY 0.00000 0.28503 183 3PZ 0.00000 0.00000 0.35905 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00007 0.00270 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00067 187 4XY 0.00000 0.00141 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.67955 3 2PX 0.69432 4 2PY 0.68501 5 2PZ 0.71119 6 3S 0.59788 7 3PX 0.29526 8 3PY 0.27089 9 3PZ 0.32296 10 4XX 0.00114 11 4YY -0.00241 12 4ZZ 0.00518 13 4XY 0.00705 14 4XZ 0.00731 15 4YZ 0.00693 16 2 C 1S 1.99290 17 2S 0.68082 18 2PX 0.68403 19 2PY 0.71666 20 2PZ 0.69125 21 3S 0.59236 22 3PX 0.22886 23 3PY 0.29886 24 3PZ 0.23430 25 4XX -0.00588 26 4YY 0.01072 27 4ZZ -0.00383 28 4XY 0.00558 29 4XZ 0.01063 30 4YZ 0.00660 31 3 C 1S 1.99290 32 2S 0.68082 33 2PX 0.68401 34 2PY 0.71666 35 2PZ 0.69125 36 3S 0.59239 37 3PX 0.22891 38 3PY 0.29886 39 3PZ 0.23426 40 4XX -0.00588 41 4YY 0.01072 42 4ZZ -0.00383 43 4XY 0.00558 44 4XZ 0.01063 45 4YZ 0.00660 46 4 C 1S 1.99223 47 2S 0.67954 48 2PX 0.69436 49 2PY 0.68502 50 2PZ 0.71116 51 3S 0.59788 52 3PX 0.29529 53 3PY 0.27089 54 3PZ 0.32294 55 4XX 0.00115 56 4YY -0.00241 57 4ZZ 0.00519 58 4XY 0.00706 59 4XZ 0.00730 60 4YZ 0.00692 61 5 H 1S 0.52799 62 2S 0.32799 63 6 H 1S 0.52934 64 2S 0.33566 65 7 H 1S 0.52800 66 2S 0.32797 67 8 H 1S 0.52933 68 2S 0.33568 69 9 C 1S 1.99212 70 2S 0.70565 71 2PX 0.57333 72 2PY 0.76831 73 2PZ 0.71968 74 3S 0.52824 75 3PX 0.42022 76 3PY 0.19150 77 3PZ 0.20706 78 4XX -0.02409 79 4YY 0.00406 80 4ZZ 0.00629 81 4XY 0.00568 82 4XZ 0.00255 83 4YZ 0.01465 84 10 H 1S 0.53337 85 2S 0.33320 86 11 C 1S 1.99212 87 2S 0.70565 88 2PX 0.57334 89 2PY 0.76831 90 2PZ 0.71968 91 3S 0.52820 92 3PX 0.42021 93 3PY 0.19149 94 3PZ 0.20705 95 4XX -0.02409 96 4YY 0.00406 97 4ZZ 0.00629 98 4XY 0.00568 99 4XZ 0.00255 100 4YZ 0.01465 101 12 H 1S 0.53337 102 2S 0.33320 103 13 H 1S 0.52996 104 2S 0.33853 105 14 H 1S 0.52996 106 2S 0.33853 107 15 C 1S 1.99266 108 2S 0.69857 109 2PX 0.59771 110 2PY 0.70486 111 2PZ 0.70610 112 3S 0.49687 113 3PX 0.13697 114 3PY 0.23540 115 3PZ 0.25948 116 4XX 0.00475 117 4YY -0.00008 118 4ZZ 0.00621 119 4XY 0.01014 120 4XZ 0.01424 121 4YZ 0.00822 122 16 H 1S 0.53441 123 2S 0.32831 124 17 C 1S 1.99266 125 2S 0.69856 126 2PX 0.59770 127 2PY 0.70484 128 2PZ 0.70615 129 3S 0.49688 130 3PX 0.13695 131 3PY 0.23538 132 3PZ 0.25950 133 4XX 0.00475 134 4YY -0.00008 135 4ZZ 0.00622 136 4XY 0.01014 137 4XZ 0.01424 138 4YZ 0.00822 139 18 H 1S 0.53440 140 2S 0.32831 141 19 C 1S 1.99201 142 2S 0.71263 143 2PX 0.71778 144 2PY 0.52611 145 2PZ 0.72059 146 3S 0.46068 147 3PX 0.23974 148 3PY 0.11452 149 3PZ 0.23544 150 4XX 0.01268 151 4YY 0.00213 152 4ZZ 0.01380 153 4XY 0.01653 154 4XZ 0.00732 155 4YZ 0.01947 156 20 H 1S 0.53951 157 2S 0.32552 158 21 H 1S 0.53927 159 2S 0.31521 160 22 O 1S 1.99239 161 2S 0.89556 162 2PX 0.87866 163 2PY 0.95696 164 2PZ 1.06408 165 3S 1.03005 166 3PX 0.48977 167 3PY 0.57323 168 3PZ 0.63224 169 4XX 0.00533 170 4YY -0.00318 171 4ZZ -0.01073 172 4XY 0.00715 173 4XZ 0.00326 174 4YZ 0.00529 175 23 O 1S 1.99239 176 2S 0.89556 177 2PX 0.87870 178 2PY 0.95692 179 2PZ 1.06411 180 3S 1.03004 181 3PX 0.48981 182 3PY 0.57317 183 3PZ 0.63225 184 4XX 0.00533 185 4YY -0.00318 186 4ZZ -0.01073 187 4XY 0.00715 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119573 0.324299 -0.043310 0.350662 0.365774 0.360634 2 C 0.324299 5.078314 0.006084 -0.043298 -0.025632 -0.035447 3 C -0.043310 0.006084 5.078291 0.324317 0.001579 0.001169 4 C 0.350662 -0.043298 0.324317 5.119577 -0.031503 -0.033263 5 H 0.365774 -0.025632 0.001579 -0.031503 0.590350 -0.037337 6 H 0.360634 -0.035447 0.001169 -0.033263 -0.037337 0.608050 7 H -0.031496 0.001590 -0.025606 0.365780 -0.010913 0.004488 8 H -0.033266 0.001157 -0.035477 0.360645 0.004493 -0.008948 9 C -0.031786 0.358590 -0.042507 -0.031496 -0.004832 0.005334 10 H 0.003128 -0.044147 0.005173 -0.000074 0.000597 -0.000189 11 C -0.031480 -0.042529 0.358600 -0.031765 0.002188 0.000990 12 H -0.000074 0.005174 -0.044146 0.003129 -0.000019 0.000019 13 H 0.005142 0.000119 0.369024 -0.035488 -0.000131 -0.000145 14 H -0.035480 0.369026 0.000119 0.005143 -0.002444 -0.001914 15 C -0.015256 -0.047069 0.340604 -0.036230 0.000212 0.001405 16 H 0.000281 0.002812 -0.057028 0.000323 0.000020 -0.000350 17 C -0.036216 0.340594 -0.047080 -0.015263 0.003857 -0.004646 18 H 0.000330 -0.057030 0.002811 0.000281 -0.000217 0.005096 19 C -0.000067 -0.000440 -0.000434 -0.000067 0.000002 -0.000004 20 H -0.000109 0.002877 0.002876 -0.000109 0.000002 -0.000003 21 H 0.000013 -0.000392 -0.000393 0.000013 0.000000 0.000000 22 O 0.002984 -0.050808 0.000029 0.000216 -0.000063 0.000057 23 O 0.000216 0.000023 -0.050808 0.002983 0.000001 0.000001 7 8 9 10 11 12 1 C -0.031496 -0.033266 -0.031786 0.003128 -0.031480 -0.000074 2 C 0.001590 0.001157 0.358590 -0.044147 -0.042529 0.005174 3 C -0.025606 -0.035477 -0.042507 0.005173 0.358600 -0.044146 4 C 0.365780 0.360645 -0.031496 -0.000074 -0.031765 0.003129 5 H -0.010913 0.004493 -0.004832 0.000597 0.002188 -0.000019 6 H 0.004488 -0.008948 0.005334 -0.000189 0.000990 0.000019 7 H 0.590310 -0.037343 0.002183 -0.000019 -0.004826 0.000594 8 H -0.037343 0.608085 0.000990 0.000019 0.005331 -0.000189 9 C 0.002183 0.000990 4.947620 0.369107 0.660066 -0.046768 10 H -0.000019 0.000019 0.369107 0.589129 -0.046766 -0.006060 11 C -0.004826 0.005331 0.660066 -0.046766 4.947560 0.369107 12 H 0.000594 -0.000189 -0.046768 -0.006060 0.369107 0.589134 13 H -0.002450 -0.001907 0.005949 -0.000128 -0.036210 -0.005898 14 H -0.000131 -0.000145 -0.036208 -0.005897 0.005949 -0.000128 15 C 0.003855 -0.004654 -0.027340 0.000099 -0.026568 0.002318 16 H -0.000217 0.005107 0.000678 0.000017 0.005471 -0.000168 17 C 0.000212 0.001409 -0.026550 0.002319 -0.027352 0.000099 18 H 0.000020 -0.000351 0.005470 -0.000168 0.000678 0.000017 19 C 0.000002 -0.000004 -0.000441 -0.000157 -0.000445 -0.000156 20 H 0.000002 -0.000003 0.001994 0.000418 0.001985 0.000417 21 H 0.000000 0.000000 0.000435 -0.000003 0.000435 -0.000003 22 O 0.000001 0.000001 0.005842 0.000197 -0.001082 -0.000030 23 O -0.000063 0.000057 -0.001083 -0.000030 0.005849 0.000197 13 14 15 16 17 18 1 C 0.005142 -0.035480 -0.015256 0.000281 -0.036216 0.000330 2 C 0.000119 0.369026 -0.047069 0.002812 0.340594 -0.057030 3 C 0.369024 0.000119 0.340604 -0.057028 -0.047080 0.002811 4 C -0.035488 0.005143 -0.036230 0.000323 -0.015263 0.000281 5 H -0.000131 -0.002444 0.000212 0.000020 0.003857 -0.000217 6 H -0.000145 -0.001914 0.001405 -0.000350 -0.004646 0.005096 7 H -0.002450 -0.000131 0.003855 -0.000217 0.000212 0.000020 8 H -0.001907 -0.000145 -0.004654 0.005107 0.001409 -0.000351 9 C 0.005949 -0.036208 -0.027340 0.000678 -0.026550 0.005470 10 H -0.000128 -0.005897 0.000099 0.000017 0.002319 -0.000168 11 C -0.036210 0.005949 -0.026568 0.005471 -0.027352 0.000678 12 H -0.005898 -0.000128 0.002318 -0.000168 0.000099 0.000017 13 H 0.605009 0.000002 -0.035638 -0.003872 0.005009 -0.000145 14 H 0.000002 0.604999 0.005010 -0.000145 -0.035650 -0.003871 15 C -0.035638 0.005010 4.900686 0.365945 0.324441 -0.032258 16 H -0.003872 -0.000145 0.365945 0.615763 -0.032261 -0.004909 17 C 0.005009 -0.035650 0.324441 -0.032261 4.900692 0.365949 18 H -0.000145 -0.003871 -0.032258 -0.004909 0.365949 0.615763 19 C -0.000357 -0.000358 -0.054744 0.006333 -0.054731 0.006335 20 H 0.000105 0.000106 0.000777 -0.000474 0.000772 -0.000474 21 H -0.000002 -0.000002 0.003499 0.000139 0.003500 0.000139 22 O -0.000059 0.000563 -0.036114 0.002221 0.239136 -0.042971 23 O 0.000562 -0.000059 0.239135 -0.042972 -0.036104 0.002222 19 20 21 22 23 1 C -0.000067 -0.000109 0.000013 0.002984 0.000216 2 C -0.000440 0.002877 -0.000392 -0.050808 0.000023 3 C -0.000434 0.002876 -0.000393 0.000029 -0.050808 4 C -0.000067 -0.000109 0.000013 0.000216 0.002983 5 H 0.000002 0.000002 0.000000 -0.000063 0.000001 6 H -0.000004 -0.000003 0.000000 0.000057 0.000001 7 H 0.000002 0.000002 0.000000 0.000001 -0.000063 8 H -0.000004 -0.000003 0.000000 0.000001 0.000057 9 C -0.000441 0.001994 0.000435 0.005842 -0.001083 10 H -0.000157 0.000418 -0.000003 0.000197 -0.000030 11 C -0.000445 0.001985 0.000435 -0.001082 0.005849 12 H -0.000156 0.000417 -0.000003 -0.000030 0.000197 13 H -0.000357 0.000105 -0.000002 -0.000059 0.000562 14 H -0.000358 0.000106 -0.000002 0.000563 -0.000059 15 C -0.054744 0.000777 0.003499 -0.036114 0.239135 16 H 0.006333 -0.000474 0.000139 0.002221 -0.042972 17 C -0.054731 0.000772 0.003500 0.239136 -0.036104 18 H 0.006335 -0.000474 0.000139 -0.042971 0.002222 19 C 4.664968 0.353325 0.363687 0.254582 0.254590 20 H 0.353325 0.656767 -0.058031 -0.049093 -0.049099 21 H 0.363687 -0.058031 0.608198 -0.033375 -0.033385 22 O 0.254582 -0.049093 -0.033375 8.276381 -0.048551 23 O 0.254590 -0.049099 -0.033385 -0.048551 8.276387 Mulliken charges: 1 1 C -0.274497 2 C -0.143868 3 C -0.143888 4 C -0.274514 5 H 0.144017 6 H 0.135005 7 H 0.144028 8 H 0.134994 9 C -0.115246 10 H 0.133434 11 C -0.115188 12 H 0.133435 13 H 0.131509 14 H 0.131517 15 C 0.127885 16 H 0.137285 17 C 0.127862 18 H 0.137285 19 C 0.208579 20 H 0.134972 21 H 0.145528 22 O -0.520066 23 O -0.520069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004526 2 C -0.012351 3 C -0.012379 4 C 0.004508 9 C 0.018188 11 C 0.018247 15 C 0.265170 17 C 0.265147 19 C 0.489079 22 O -0.520066 23 O -0.520069 Electronic spatial extent (au): = 1341.6139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7070 Y= 0.0000 Z= 0.1973 Tot= 1.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1511 YY= -66.7139 ZZ= -61.9962 XY= 0.0002 XZ= -2.0721 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1974 YY= -1.7601 ZZ= 2.9576 XY= 0.0002 XZ= -2.0721 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7959 YYY= 0.0013 ZZZ= -1.9845 XYY= 6.9886 XXY= 0.0020 XXZ= 3.6038 XZZ= -5.4072 YZZ= -0.0009 YYZ= 1.8674 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8462 YYYY= -449.8778 ZZZZ= -349.8745 XXXY= 0.0064 XXXZ= -5.3518 YYYX= 0.0026 YYYZ= 0.0025 ZZZX= 2.1470 ZZZY= 0.0017 XXYY= -251.4321 XXZZ= -221.3394 YYZZ= -127.8375 XXYZ= -0.0028 YYXZ= 1.2564 ZZXY= -0.0057 N-N= 6.733874737373D+02 E-N=-2.511993516722D+03 KE= 4.958016582571D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143373 29.026995 2 O -19.143369 29.026835 3 O -10.270609 15.889599 4 O -10.239833 15.887618 5 O -10.239654 15.895894 6 O -10.194634 15.894919 7 O -10.194606 15.886146 8 O -10.189201 15.882904 9 O -10.189010 15.889558 10 O -10.184179 15.875336 11 O -10.183343 15.888555 12 O -1.062197 2.255740 13 O -0.974961 2.721638 14 O -0.862046 1.367251 15 O -0.749313 1.502993 16 O -0.749008 1.587974 17 O -0.740845 1.500494 18 O -0.635661 1.702849 19 O -0.608689 1.633237 20 O -0.593039 1.371603 21 O -0.591983 1.504974 22 O -0.525704 0.966504 23 O -0.496530 1.162504 24 O -0.496070 1.535401 25 O -0.476882 1.404428 26 O -0.461094 1.153906 27 O -0.430331 1.516286 28 O -0.424525 1.176352 29 O -0.412462 1.269302 30 O -0.399803 1.305129 31 O -0.388174 1.491290 32 O -0.380012 1.268800 33 O -0.375240 1.496335 34 O -0.349130 1.575606 35 O -0.341696 1.545745 36 O -0.317002 2.237418 37 O -0.306488 1.454245 38 O -0.304414 1.567355 39 O -0.263326 1.625713 40 O -0.254031 2.189767 41 O -0.232311 1.765632 42 V 0.014653 1.386286 43 V 0.076415 0.914717 44 V 0.090361 1.350537 45 V 0.118447 0.915333 46 V 0.120872 1.818989 47 V 0.138041 1.109774 48 V 0.138636 1.075444 49 V 0.140878 1.173627 50 V 0.159242 1.440170 51 V 0.160336 1.268252 52 V 0.164325 1.640081 53 V 0.181107 1.309765 54 V 0.183473 1.195636 55 V 0.193295 1.293653 56 V 0.202973 1.864890 57 V 0.209745 1.605763 58 V 0.220303 1.615889 59 V 0.225126 1.275643 60 V 0.232656 2.130368 61 V 0.239149 1.404548 62 V 0.253622 1.723279 63 V 0.287047 2.018930 64 V 0.305794 2.090013 65 V 0.343178 1.933214 66 V 0.407991 2.414395 67 V 0.412379 1.913860 68 V 0.482746 1.607563 69 V 0.506919 2.122288 70 V 0.526590 1.947064 71 V 0.533435 1.863237 72 V 0.535160 2.535431 73 V 0.560513 2.156278 74 V 0.565117 2.152009 75 V 0.580660 1.930728 76 V 0.598597 2.466321 77 V 0.604598 2.212054 78 V 0.615484 2.524604 79 V 0.636328 2.137567 80 V 0.642294 2.751867 81 V 0.655598 2.567088 82 V 0.685605 2.595696 83 V 0.686643 2.198468 84 V 0.706739 2.310143 85 V 0.731015 2.093269 86 V 0.748721 2.239067 87 V 0.792498 2.422583 88 V 0.804158 2.458884 89 V 0.819124 2.390471 90 V 0.821420 2.793034 91 V 0.840758 2.596929 92 V 0.842279 2.616646 93 V 0.850305 2.702274 94 V 0.852767 2.619233 95 V 0.859700 2.396241 96 V 0.867703 2.727307 97 V 0.885391 2.435720 98 V 0.891048 2.855354 99 V 0.900764 2.620629 100 V 0.915173 2.574303 101 V 0.933408 2.637279 102 V 0.947337 2.710513 103 V 0.952838 2.742714 104 V 0.972242 2.645987 105 V 0.983332 2.472546 106 V 1.016636 2.588766 107 V 1.062646 2.431566 108 V 1.108866 2.953445 109 V 1.115748 2.581954 110 V 1.144343 2.618135 111 V 1.173011 2.460720 112 V 1.190647 2.700273 113 V 1.213640 2.298623 114 V 1.262712 2.375993 115 V 1.283000 2.652932 116 V 1.303499 2.449144 117 V 1.394131 2.940480 118 V 1.394207 2.901348 119 V 1.478074 2.625327 120 V 1.489926 2.640452 121 V 1.509227 2.693346 122 V 1.585297 2.838594 123 V 1.621964 2.816922 124 V 1.643413 2.805909 125 V 1.684728 2.915543 126 V 1.704466 2.920879 127 V 1.708141 3.022847 128 V 1.710702 3.001351 129 V 1.748967 3.081494 130 V 1.752929 3.012556 131 V 1.760245 3.011939 132 V 1.804181 3.120007 133 V 1.827147 3.128688 134 V 1.830309 3.007397 135 V 1.863325 3.133744 136 V 1.867436 3.528538 137 V 1.921771 3.403102 138 V 1.954353 3.383272 139 V 1.962459 3.271017 140 V 1.965742 3.690225 141 V 1.984588 3.643226 142 V 2.026419 3.627531 143 V 2.033238 3.577077 144 V 2.059587 3.697329 145 V 2.061166 3.435325 146 V 2.101073 3.471465 147 V 2.103472 3.448356 148 V 2.135260 3.676499 149 V 2.209480 3.850386 150 V 2.219942 3.608396 151 V 2.227461 3.694041 152 V 2.240382 3.929343 153 V 2.270682 3.666043 154 V 2.290077 3.603362 155 V 2.300553 3.685798 156 V 2.360550 3.795218 157 V 2.393671 3.832385 158 V 2.404748 3.766949 159 V 2.435891 3.868907 160 V 2.438752 3.878636 161 V 2.467926 3.905401 162 V 2.477834 3.933083 163 V 2.542202 4.019750 164 V 2.594112 4.087517 165 V 2.614281 4.249749 166 V 2.657438 4.208787 167 V 2.662979 4.129100 168 V 2.693692 4.168606 169 V 2.695731 4.199885 170 V 2.700839 4.188590 171 V 2.748085 4.371857 172 V 2.775758 4.305698 173 V 2.842136 4.448446 174 V 2.868836 4.656428 175 V 2.892075 4.605540 176 V 2.927079 4.640247 177 V 2.974176 4.520292 178 V 3.134763 5.056575 179 V 4.000569 10.710938 180 V 4.173462 10.585831 181 V 4.180450 10.210033 182 V 4.268636 10.215802 183 V 4.300149 10.339390 184 V 4.429514 10.540695 185 V 4.431919 10.745941 186 V 4.564311 10.571595 187 V 4.566285 10.657364 188 V 4.719000 11.136178 189 V 4.982311 11.914936 Total kinetic energy from orbitals= 4.958016582571D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008728318 0.008357401 -0.000673657 2 6 -0.001122072 0.001540471 -0.004343557 3 6 -0.001095750 -0.001543501 -0.004367317 4 6 -0.008703919 -0.008355521 -0.000723619 5 1 0.005084778 -0.001276272 -0.003101545 6 1 0.001660454 -0.000836246 0.002890948 7 1 0.005071755 0.001278140 -0.003074450 8 1 0.001655821 0.000836565 0.002917181 9 6 0.000465427 -0.003006246 -0.006809566 10 1 0.000528846 -0.000143308 0.007349200 11 6 0.000460713 0.003004012 -0.006786118 12 1 0.000519284 0.000146431 0.007343708 13 1 0.000218955 0.008755466 -0.001308128 14 1 0.000212043 -0.008756078 -0.001303330 15 6 0.013451633 -0.006286020 0.003766374 16 1 -0.006646190 0.005506165 0.005079127 17 6 0.013474011 0.006284664 0.003738022 18 1 -0.006645716 -0.005506252 0.005088825 19 6 -0.020207937 0.000007376 -0.023227383 20 1 0.007721032 0.000000001 -0.001502873 21 1 -0.001499863 0.000011182 0.008226818 22 8 0.002075430 -0.012054551 0.005419045 23 8 0.002049583 0.012036118 0.005402296 ------------------------------------------------------------------- Cartesian Forces: Max 0.023227383 RMS 0.006504106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014045780 RMS 0.002964160 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04521 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24174 Eigenvalues --- 0.25531 0.25751 0.27095 0.27427 0.28073 Eigenvalues --- 0.30085 0.32905 0.32905 0.33023 0.33024 Eigenvalues --- 0.33193 0.33197 0.33378 0.33383 0.33789 Eigenvalues --- 0.33885 0.35832 0.36035 0.36216 0.36217 Eigenvalues --- 0.38997 0.39087 0.50958 RFO step: Lambda=-7.60735458D-03 EMin= 3.63877039D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03182003 RMS(Int)= 0.00079355 Iteration 2 RMS(Cart)= 0.00076323 RMS(Int)= 0.00031418 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93753 0.00090 0.00000 0.00465 0.00464 2.94217 R2 2.92254 0.00291 0.00000 0.01423 0.01421 2.93675 R3 2.08715 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R4 2.08384 -0.00316 0.00000 -0.00925 -0.00925 2.07459 R5 2.86178 -0.00009 0.00000 -0.00166 -0.00180 2.85998 R6 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93528 -0.00284 0.00000 -0.01026 -0.01015 2.92513 R8 2.93754 0.00090 0.00000 0.00464 0.00463 2.94218 R9 2.86173 -0.00008 0.00000 -0.00164 -0.00177 2.85996 R10 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R11 2.93537 -0.00286 0.00000 -0.01033 -0.01021 2.92516 R12 2.08707 -0.00600 0.00000 -0.01767 -0.01767 2.06939 R13 2.08392 -0.00318 0.00000 -0.00932 -0.00932 2.07461 R14 2.03744 0.00585 0.00000 0.01582 0.01582 2.05326 R15 2.53481 -0.00474 0.00000 -0.01003 -0.01036 2.52445 R16 2.03746 0.00584 0.00000 0.01580 0.01580 2.05326 R17 2.09009 -0.00676 0.00000 -0.01999 -0.01999 2.07009 R18 2.94563 -0.00411 0.00000 -0.01641 -0.01624 2.92939 R19 2.72898 -0.00612 0.00000 -0.01557 -0.01562 2.71336 R20 2.09011 -0.00676 0.00000 -0.02002 -0.02002 2.07009 R21 2.72897 -0.00611 0.00000 -0.01555 -0.01560 2.71337 R22 2.07688 -0.00301 0.00000 -0.00871 -0.00871 2.06818 R23 2.07524 -0.00352 0.00000 -0.01016 -0.01016 2.06508 R24 2.72125 -0.01405 0.00000 -0.03422 -0.03407 2.68717 R25 2.72114 -0.01402 0.00000 -0.03414 -0.03399 2.68714 A1 1.91811 -0.00160 0.00000 -0.01082 -0.01083 1.90728 A2 1.90643 0.00021 0.00000 0.00166 0.00172 1.90815 A3 1.92609 -0.00036 0.00000 -0.01051 -0.01056 1.91554 A4 1.92452 0.00121 0.00000 0.01305 0.01300 1.93752 A5 1.93439 0.00067 0.00000 0.00213 0.00201 1.93640 A6 1.85325 -0.00006 0.00000 0.00515 0.00511 1.85836 A7 1.87218 0.00145 0.00000 0.01385 0.01386 1.88604 A8 1.94965 -0.00169 0.00000 -0.01082 -0.01079 1.93885 A9 1.85052 0.00146 0.00000 0.00683 0.00672 1.85724 A10 1.95866 0.00057 0.00000 0.00285 0.00276 1.96142 A11 1.90138 -0.00120 0.00000 0.00087 0.00094 1.90232 A12 1.92722 -0.00051 0.00000 -0.01251 -0.01259 1.91463 A13 1.87246 0.00145 0.00000 0.01377 0.01378 1.88623 A14 1.94962 -0.00169 0.00000 -0.01081 -0.01078 1.93884 A15 1.85032 0.00146 0.00000 0.00686 0.00675 1.85707 A16 1.95863 0.00058 0.00000 0.00287 0.00277 1.96140 A17 1.90129 -0.00119 0.00000 0.00092 0.00098 1.90227 A18 1.92729 -0.00052 0.00000 -0.01253 -0.01261 1.91468 A19 1.91813 -0.00160 0.00000 -0.01079 -0.01080 1.90733 A20 1.92462 0.00120 0.00000 0.01301 0.01295 1.93757 A21 1.93431 0.00067 0.00000 0.00217 0.00205 1.93636 A22 1.90663 0.00021 0.00000 0.00165 0.00170 1.90833 A23 1.92591 -0.00037 0.00000 -0.01053 -0.01057 1.91533 A24 1.85321 -0.00005 0.00000 0.00517 0.00513 1.85834 A25 2.07705 0.00461 0.00000 0.03020 0.03018 2.10723 A26 2.00107 -0.00009 0.00000 -0.00593 -0.00589 1.99517 A27 2.20507 -0.00452 0.00000 -0.02427 -0.02429 2.18078 A28 2.00112 -0.00010 0.00000 -0.00595 -0.00592 1.99520 A29 2.07703 0.00461 0.00000 0.03021 0.03019 2.10722 A30 2.20504 -0.00451 0.00000 -0.02425 -0.02427 2.18077 A31 1.95557 -0.00292 0.00000 -0.03965 -0.04109 1.91448 A32 1.91416 0.00013 0.00000 -0.00340 -0.00351 1.91065 A33 1.94915 0.00290 0.00000 0.03651 0.03641 1.98556 A34 1.99412 -0.00024 0.00000 -0.02966 -0.03097 1.96316 A35 1.81342 0.00194 0.00000 0.04135 0.04214 1.85556 A36 1.83184 -0.00145 0.00000 0.00246 0.00221 1.83405 A37 1.91426 0.00013 0.00000 -0.00346 -0.00356 1.91070 A38 1.95558 -0.00292 0.00000 -0.03966 -0.04111 1.91447 A39 1.94910 0.00290 0.00000 0.03653 0.03643 1.98554 A40 1.99409 -0.00024 0.00000 -0.02963 -0.03095 1.96314 A41 1.83183 -0.00145 0.00000 0.00247 0.00223 1.83406 A42 1.81339 0.00194 0.00000 0.04136 0.04215 1.85554 A43 2.02515 -0.00735 0.00000 -0.07063 -0.07061 1.95454 A44 1.91531 0.00086 0.00000 0.00905 0.00876 1.92408 A45 1.91534 0.00086 0.00000 0.00906 0.00877 1.92411 A46 1.87267 0.00101 0.00000 0.01704 0.01636 1.88904 A47 1.87259 0.00103 0.00000 0.01717 0.01650 1.88909 A48 1.85479 0.00461 0.00000 0.02649 0.02617 1.88095 A49 1.90018 -0.00076 0.00000 -0.01076 -0.01053 1.88965 A50 1.90024 -0.00076 0.00000 -0.01077 -0.01054 1.88970 D1 -0.95605 -0.00018 0.00000 -0.00499 -0.00504 -0.96109 D2 -3.10926 -0.00081 0.00000 -0.01112 -0.01100 -3.12026 D3 1.07364 -0.00015 0.00000 0.00592 0.00614 1.07978 D4 1.15743 0.00045 0.00000 0.00541 0.00528 1.16271 D5 -0.99578 -0.00019 0.00000 -0.00073 -0.00068 -0.99646 D6 -3.09606 0.00048 0.00000 0.01631 0.01646 -3.07961 D7 -3.09459 0.00030 0.00000 0.00660 0.00642 -3.08817 D8 1.03539 -0.00034 0.00000 0.00046 0.00046 1.03585 D9 -1.06490 0.00032 0.00000 0.01750 0.01760 -1.04730 D10 0.00070 0.00000 0.00000 -0.00013 -0.00012 0.00057 D11 2.10359 0.00000 0.00000 0.00329 0.00323 2.10682 D12 -2.13265 0.00109 0.00000 0.01903 0.01901 -2.11363 D13 -2.10188 -0.00001 0.00000 -0.00357 -0.00351 -2.10539 D14 0.00102 0.00000 0.00000 -0.00016 -0.00016 0.00086 D15 2.04796 0.00109 0.00000 0.01558 0.01563 2.06359 D16 2.13432 -0.00110 0.00000 -0.01930 -0.01929 2.11503 D17 -2.04597 -0.00109 0.00000 -0.01589 -0.01594 -2.06191 D18 0.00097 0.00000 0.00000 -0.00015 -0.00015 0.00082 D19 -2.13515 0.00098 0.00000 0.00963 0.00967 -2.12548 D20 1.00642 0.00104 0.00000 0.00748 0.00753 1.01395 D21 0.01250 0.00022 0.00000 0.00743 0.00751 0.02001 D22 -3.12912 0.00029 0.00000 0.00529 0.00536 -3.12376 D23 2.15221 -0.00089 0.00000 -0.00594 -0.00598 2.14623 D24 -0.98941 -0.00083 0.00000 -0.00809 -0.00812 -0.99753 D25 -1.07165 -0.00100 0.00000 -0.01072 -0.01086 -1.08251 D26 1.16216 -0.00346 0.00000 -0.08328 -0.08274 1.07942 D27 -3.09480 -0.00102 0.00000 -0.03321 -0.03345 -3.12825 D28 0.93822 0.00087 0.00000 0.00929 0.00924 0.94747 D29 -3.11116 -0.00159 0.00000 -0.06328 -0.06263 3.10940 D30 -1.08493 0.00085 0.00000 -0.01321 -0.01334 -1.09827 D31 3.09673 0.00044 0.00000 0.00519 0.00507 3.10180 D32 -0.95265 -0.00202 0.00000 -0.06738 -0.06680 -1.01945 D33 1.07358 0.00042 0.00000 -0.01731 -0.01751 1.05607 D34 0.95502 0.00018 0.00000 0.00518 0.00523 0.96025 D35 -1.15872 -0.00044 0.00000 -0.00515 -0.00503 -1.16375 D36 3.09334 -0.00029 0.00000 -0.00634 -0.00616 3.08717 D37 3.10835 0.00081 0.00000 0.01129 0.01117 3.11952 D38 0.99461 0.00019 0.00000 0.00096 0.00091 0.99552 D39 -1.03651 0.00034 0.00000 -0.00023 -0.00023 -1.03674 D40 -1.07460 0.00015 0.00000 -0.00575 -0.00597 -1.08057 D41 3.09484 -0.00047 0.00000 -0.01608 -0.01623 3.07861 D42 1.06372 -0.00032 0.00000 -0.01727 -0.01737 1.04635 D43 -1.00625 -0.00104 0.00000 -0.00761 -0.00766 -1.01391 D44 2.13556 -0.00098 0.00000 -0.00977 -0.00981 2.12575 D45 3.12915 -0.00029 0.00000 -0.00539 -0.00546 3.12369 D46 -0.01223 -0.00022 0.00000 -0.00754 -0.00761 -0.01984 D47 0.98945 0.00082 0.00000 0.00797 0.00800 0.99745 D48 -2.15193 0.00089 0.00000 0.00582 0.00585 -2.14608 D49 -1.16235 0.00346 0.00000 0.08326 0.08272 -1.07963 D50 1.07142 0.00100 0.00000 0.01072 0.01087 1.08229 D51 3.09455 0.00101 0.00000 0.03321 0.03345 3.12800 D52 3.11079 0.00159 0.00000 0.06332 0.06267 -3.10973 D53 -0.93864 -0.00086 0.00000 -0.00922 -0.00917 -0.94781 D54 1.08450 -0.00085 0.00000 0.01327 0.01340 1.09790 D55 0.95234 0.00202 0.00000 0.06738 0.06680 1.01914 D56 -3.09708 -0.00044 0.00000 -0.00516 -0.00504 -3.10212 D57 -1.07395 -0.00042 0.00000 0.01733 0.01753 -1.05641 D58 0.00006 0.00000 0.00000 0.00007 0.00007 0.00012 D59 3.14141 -0.00006 0.00000 0.00242 0.00233 -3.13944 D60 -3.14156 0.00007 0.00000 -0.00226 -0.00218 3.13944 D61 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00012 D62 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00025 D63 -2.21196 0.00401 0.00000 0.07947 0.07913 -2.13284 D64 2.09647 0.00267 0.00000 0.04272 0.04260 2.13906 D65 2.21246 -0.00401 0.00000 -0.07950 -0.07915 2.13330 D66 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D67 -1.97454 -0.00134 0.00000 -0.03674 -0.03652 -2.01106 D68 -2.09591 -0.00267 0.00000 -0.04279 -0.04266 -2.13857 D69 1.97503 0.00134 0.00000 0.03673 0.03651 2.01154 D70 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00025 D71 -1.81340 -0.00154 0.00000 -0.03104 -0.03114 -1.84455 D72 2.35858 -0.00077 0.00000 -0.02808 -0.02883 2.32974 D73 0.25939 -0.00074 0.00000 -0.01454 -0.01427 0.24511 D74 1.81306 0.00154 0.00000 0.03103 0.03114 1.84420 D75 -0.25982 0.00074 0.00000 0.01457 0.01431 -0.24552 D76 -2.35895 0.00076 0.00000 0.02807 0.02883 -2.33012 D77 -1.64355 -0.00378 0.00000 -0.04773 -0.04790 -1.69145 D78 2.42521 0.00415 0.00000 0.02297 0.02338 2.44859 D79 0.42626 0.00031 0.00000 -0.01717 -0.01701 0.40925 D80 1.64371 0.00378 0.00000 0.04771 0.04788 1.69159 D81 -2.42509 -0.00414 0.00000 -0.02290 -0.02330 -2.44839 D82 -0.42608 -0.00031 0.00000 0.01716 0.01699 -0.40909 Item Value Threshold Converged? Maximum Force 0.014046 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.176532 0.001800 NO RMS Displacement 0.031862 0.001200 NO Predicted change in Energy=-4.142968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041646 0.777139 -0.551295 2 6 0 -0.729396 1.291085 0.110440 3 6 0 -0.729557 -1.291146 0.110295 4 6 0 -2.041503 -0.776920 -0.551827 5 1 0 -2.903049 1.169523 -0.000641 6 1 0 -2.120263 1.169974 -1.573413 7 1 0 -2.903286 -1.169891 -0.002193 8 1 0 -2.119208 -1.169022 -1.574303 9 6 0 -0.621923 0.667824 1.485391 10 1 0 -0.554412 1.290191 2.373457 11 6 0 -0.622095 -0.668056 1.485309 12 1 0 -0.554636 -1.290536 2.373301 13 1 0 -0.708783 -2.383690 0.145582 14 1 0 -0.708406 2.383621 0.145819 15 6 0 0.435193 -0.775148 -0.769017 16 1 0 0.349908 -1.194062 -1.777600 17 6 0 0.435138 0.775019 -0.769086 18 1 0 0.349599 1.193821 -1.777695 19 6 0 2.343242 0.000093 0.290374 20 1 0 2.200654 0.000317 1.375478 21 1 0 3.401222 0.000054 0.016747 22 8 0 1.734628 1.148741 -0.286045 23 8 0 1.734587 -1.148726 -0.285617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556931 0.000000 3 C 2.537141 2.582231 0.000000 4 C 1.554059 2.537098 1.556932 0.000000 5 H 1.095080 2.179881 3.285006 2.198797 0.000000 6 H 1.097827 2.187359 3.290296 2.200054 1.756805 7 H 2.198832 3.285557 2.180012 1.095077 2.339414 8 H 2.200023 3.289690 2.187217 1.097834 2.925681 9 C 2.485086 1.513438 2.395837 2.872760 2.768308 10 H 3.321033 2.269773 3.437423 3.878360 3.341706 11 C 2.872538 2.395833 1.513424 2.485255 3.284433 12 H 3.878111 3.437419 2.269756 3.321288 4.147594 13 H 3.500429 3.675001 1.093311 2.200961 4.178697 14 H 2.200973 1.093311 3.675000 3.500411 2.512358 15 C 2.931165 2.529630 1.547930 2.486202 3.939036 16 H 3.333014 3.302355 2.176882 2.719443 4.396117 17 C 2.486342 1.547912 2.529598 2.930780 3.448135 18 H 2.719510 2.176866 3.302143 3.332258 3.706512 19 C 4.532046 3.337684 3.337936 4.532002 5.382919 20 H 4.723666 3.442615 3.443066 4.723823 5.413736 21 H 5.527327 4.328689 4.328889 5.527226 6.411848 22 O 3.803774 2.499776 3.490322 4.247114 4.646498 23 O 4.247291 3.490093 2.499807 3.803678 5.192606 6 7 8 9 10 6 H 0.000000 7 H 2.925205 0.000000 8 H 2.338996 1.756790 0.000000 9 C 3.442885 3.285531 3.870089 0.000000 10 H 4.247838 4.148846 4.907252 1.086536 0.000000 11 C 3.870225 2.769175 3.442897 1.335880 2.151306 12 H 4.907326 3.342706 4.248086 2.151298 2.580727 13 H 4.192344 2.512168 2.534309 3.333822 4.299379 14 H 2.534174 4.179336 4.191712 2.178508 2.486298 15 C 3.310726 3.448084 2.707136 2.877849 3.888455 16 H 3.425216 3.706201 2.477597 3.880487 4.921441 17 C 2.707953 3.939019 3.309434 2.492295 3.334695 18 H 2.478411 4.395544 3.423362 3.445034 4.249540 19 C 4.976464 5.383355 4.975672 3.265904 3.794731 20 H 5.360447 5.414570 5.360016 2.902514 3.201582 21 H 5.863798 6.412172 5.862877 4.334573 4.781796 22 O 4.064229 5.192964 4.678001 2.987072 3.511789 23 O 4.679173 4.646573 4.063602 3.462580 4.272998 11 12 13 14 15 11 C 0.000000 12 H 1.086536 0.000000 13 H 2.178482 2.486259 0.000000 14 H 3.333830 4.299390 4.767312 0.000000 15 C 2.492251 3.334599 2.175450 3.481747 0.000000 16 H 3.445003 4.249410 2.496932 4.197545 1.095447 17 C 2.877935 3.888543 3.481755 2.175396 1.550166 18 H 3.880461 4.921427 4.197351 2.496979 2.213955 19 C 3.266116 3.794997 3.875338 3.874875 2.316022 20 H 2.902878 3.202120 3.957394 3.956619 2.883931 21 H 4.334758 4.782027 4.752997 4.752588 3.164758 22 O 3.463033 4.273514 4.316785 2.771255 2.371316 23 O 2.986834 3.511481 2.771485 4.316461 1.435849 16 17 18 19 20 16 H 0.000000 17 C 2.213966 0.000000 18 H 2.387883 1.095447 0.000000 19 C 3.110612 2.315993 3.110708 0.000000 20 H 3.846259 2.883812 3.846214 1.094433 0.000000 21 H 3.735789 3.164768 3.735975 1.092792 1.813150 22 O 3.103372 1.435852 2.036015 1.421992 2.072853 23 O 2.036027 2.371309 3.103549 1.421975 2.072862 21 22 23 21 H 0.000000 22 O 2.046631 0.000000 23 O 2.046654 2.297467 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 2.038975 -0.777172 -0.565494 2 6 0 0.730581 -1.291093 0.103853 3 6 0 0.730766 1.291138 0.103657 4 6 0 2.038844 0.776887 -0.566055 5 1 0 2.903554 -1.169554 -0.019839 6 1 0 2.111657 -1.170028 -1.588042 7 1 0 2.903804 1.169860 -0.021437 8 1 0 2.110619 1.168968 -1.588972 9 6 0 0.631092 -0.667804 1.479393 10 1 0 0.568729 -1.290153 2.367848 11 6 0 0.631277 0.668076 1.479284 12 1 0 0.568976 1.290574 2.367640 13 1 0 0.710207 2.383683 0.139042 14 1 0 0.709787 -2.383628 0.139375 15 6 0 -0.439071 0.775134 -0.768873 16 1 0 -0.359634 1.194028 -1.777942 17 6 0 -0.439031 -0.775033 -0.768912 18 1 0 -0.359349 -1.193856 -1.777992 19 6 0 -2.340949 -0.000068 0.301585 20 1 0 -2.192069 -0.000272 1.385844 21 1 0 -3.400499 -0.000024 0.034101 22 8 0 -1.735701 -1.148733 -0.278332 23 8 0 -1.735635 1.148734 -0.277950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391231 1.1591089 1.0567639 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1573031170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000013 -0.003053 0.000005 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293388 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735943 0.001050067 -0.000614028 2 6 -0.000130603 0.000415621 0.000882769 3 6 -0.000124739 -0.000414585 0.000873969 4 6 -0.000736996 -0.001052782 -0.000623647 5 1 0.000688489 -0.000213832 0.000182092 6 1 0.000559547 -0.000227917 0.000031579 7 1 0.000690723 0.000214774 0.000190521 8 1 0.000551051 0.000227704 0.000034606 9 6 0.000039527 0.003886021 -0.001280133 10 1 0.000091182 -0.001080214 0.000857892 11 6 0.000044743 -0.003884696 -0.001273691 12 1 0.000087132 0.001079984 0.000857586 13 1 -0.000082128 -0.000379085 -0.000027431 14 1 -0.000084948 0.000379501 -0.000024142 15 6 0.005342953 -0.002323351 0.001620786 16 1 -0.001187874 0.000410852 -0.000781552 17 6 0.005346497 0.002327592 0.001608143 18 1 -0.001187433 -0.000410145 -0.000779740 19 6 -0.007249108 0.000009122 -0.008433956 20 1 0.002041162 -0.000002915 0.002531520 21 1 0.002184151 -0.000001655 0.002030170 22 8 -0.003074828 -0.005477083 0.001068922 23 8 -0.003072557 0.005467022 0.001067766 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433956 RMS 0.002243019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005042579 RMS 0.000915341 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3523D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09279 0.09748 0.10087 Eigenvalues --- 0.11664 0.12082 0.12381 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23434 0.24215 Eigenvalues --- 0.25527 0.25744 0.27027 0.27415 0.28050 Eigenvalues --- 0.30102 0.31996 0.32905 0.32980 0.33024 Eigenvalues --- 0.33186 0.33195 0.33359 0.33381 0.33846 Eigenvalues --- 0.34373 0.34767 0.35893 0.36216 0.36249 Eigenvalues --- 0.38943 0.39030 0.51773 RFO step: Lambda=-5.06214421D-04 EMin= 3.65826736D-03 Quartic linear search produced a step of 0.17063. Iteration 1 RMS(Cart)= 0.00720693 RMS(Int)= 0.00008176 Iteration 2 RMS(Cart)= 0.00005035 RMS(Int)= 0.00006317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94217 -0.00008 0.00079 -0.00105 -0.00026 2.94191 R2 2.93675 0.00115 0.00242 0.00264 0.00507 2.94181 R3 2.06940 -0.00053 -0.00303 0.00003 -0.00300 2.06640 R4 2.07459 -0.00015 -0.00158 0.00046 -0.00112 2.07347 R5 2.85998 -0.00047 -0.00031 -0.00168 -0.00201 2.85797 R6 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R7 2.92513 -0.00014 -0.00173 0.00079 -0.00092 2.92421 R8 2.94218 -0.00008 0.00079 -0.00104 -0.00025 2.94192 R9 2.85996 -0.00047 -0.00030 -0.00168 -0.00200 2.85795 R10 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R11 2.92516 -0.00014 -0.00174 0.00078 -0.00094 2.92422 R12 2.06939 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R13 2.07461 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R14 2.05326 0.00009 0.00270 -0.00139 0.00130 2.05456 R15 2.52445 0.00256 -0.00177 0.00622 0.00439 2.52884 R16 2.05326 0.00009 0.00270 -0.00139 0.00130 2.05456 R17 2.07009 0.00065 -0.00341 0.00445 0.00103 2.07113 R18 2.92939 0.00010 -0.00277 0.00523 0.00246 2.93185 R19 2.71336 -0.00504 -0.00266 -0.01306 -0.01574 2.69762 R20 2.07009 0.00065 -0.00342 0.00444 0.00103 2.07112 R21 2.71337 -0.00504 -0.00266 -0.01307 -0.01575 2.69762 R22 2.06818 0.00225 -0.00149 0.00870 0.00721 2.07539 R23 2.06508 0.00161 -0.00173 0.00662 0.00488 2.06996 R24 2.68717 -0.00399 -0.00581 -0.00936 -0.01512 2.67205 R25 2.68714 -0.00399 -0.00580 -0.00935 -0.01511 2.67204 A1 1.90728 0.00017 -0.00185 0.00315 0.00130 1.90858 A2 1.90815 -0.00025 0.00029 -0.00363 -0.00333 1.90482 A3 1.91554 -0.00019 -0.00180 -0.00209 -0.00390 1.91164 A4 1.93752 -0.00001 0.00222 -0.00104 0.00117 1.93869 A5 1.93640 -0.00003 0.00034 -0.00149 -0.00117 1.93524 A6 1.85836 0.00031 0.00087 0.00499 0.00585 1.86421 A7 1.88604 0.00029 0.00236 0.00013 0.00248 1.88852 A8 1.93885 0.00019 -0.00184 0.00176 -0.00008 1.93877 A9 1.85724 -0.00084 0.00115 -0.00792 -0.00679 1.85044 A10 1.96142 -0.00001 0.00047 0.00271 0.00316 1.96458 A11 1.90232 -0.00002 0.00016 -0.00148 -0.00131 1.90101 A12 1.91463 0.00035 -0.00215 0.00410 0.00193 1.91657 A13 1.88623 0.00029 0.00235 0.00006 0.00240 1.88864 A14 1.93884 0.00019 -0.00184 0.00176 -0.00008 1.93876 A15 1.85707 -0.00084 0.00115 -0.00782 -0.00670 1.85037 A16 1.96140 -0.00001 0.00047 0.00273 0.00318 1.96458 A17 1.90227 -0.00002 0.00017 -0.00149 -0.00131 1.90096 A18 1.91468 0.00035 -0.00215 0.00407 0.00191 1.91659 A19 1.90733 0.00017 -0.00184 0.00313 0.00128 1.90860 A20 1.93757 -0.00001 0.00221 -0.00106 0.00114 1.93871 A21 1.93636 -0.00003 0.00035 -0.00147 -0.00114 1.93522 A22 1.90833 -0.00025 0.00029 -0.00369 -0.00339 1.90494 A23 1.91533 -0.00019 -0.00180 -0.00201 -0.00382 1.91151 A24 1.85834 0.00031 0.00087 0.00499 0.00585 1.86419 A25 2.10723 0.00143 0.00515 0.00588 0.01103 2.11825 A26 1.99517 -0.00003 -0.00101 0.00280 0.00180 1.99698 A27 2.18078 -0.00140 -0.00414 -0.00868 -0.01283 2.16796 A28 1.99520 -0.00003 -0.00101 0.00278 0.00178 1.99697 A29 2.10722 0.00143 0.00515 0.00589 0.01104 2.11826 A30 2.18077 -0.00140 -0.00414 -0.00867 -0.01281 2.16796 A31 1.91448 -0.00037 -0.00701 0.00026 -0.00703 1.90745 A32 1.91065 0.00037 -0.00060 0.00249 0.00187 1.91252 A33 1.98556 0.00006 0.00621 -0.00598 0.00022 1.98578 A34 1.96316 -0.00019 -0.00528 -0.00186 -0.00738 1.95577 A35 1.85556 0.00078 0.00719 0.00755 0.01489 1.87045 A36 1.83405 -0.00065 0.00038 -0.00265 -0.00233 1.83172 A37 1.91070 0.00037 -0.00061 0.00246 0.00183 1.91253 A38 1.91447 -0.00037 -0.00701 0.00025 -0.00704 1.90744 A39 1.98554 0.00006 0.00622 -0.00595 0.00026 1.98580 A40 1.96314 -0.00019 -0.00528 -0.00184 -0.00736 1.95578 A41 1.83406 -0.00065 0.00038 -0.00267 -0.00235 1.83171 A42 1.85554 0.00078 0.00719 0.00755 0.01490 1.87043 A43 1.95454 -0.00240 -0.01205 -0.01941 -0.03144 1.92309 A44 1.92408 0.00047 0.00150 0.00397 0.00537 1.92945 A45 1.92411 0.00046 0.00150 0.00391 0.00531 1.92943 A46 1.88904 0.00063 0.00279 0.00628 0.00889 1.89793 A47 1.88909 0.00063 0.00282 0.00624 0.00887 1.89796 A48 1.88095 0.00032 0.00446 -0.00025 0.00413 1.88508 A49 1.88965 0.00053 -0.00180 0.00367 0.00193 1.89158 A50 1.88970 0.00053 -0.00180 0.00365 0.00190 1.89161 D1 -0.96109 0.00026 -0.00086 0.00573 0.00486 -0.95622 D2 -3.12026 -0.00004 -0.00188 0.00110 -0.00075 -3.12101 D3 1.07978 -0.00006 0.00105 -0.00001 0.00107 1.08086 D4 1.16271 0.00020 0.00090 0.00415 0.00503 1.16774 D5 -0.99646 -0.00010 -0.00012 -0.00048 -0.00059 -0.99705 D6 -3.07961 -0.00012 0.00281 -0.00159 0.00124 -3.07837 D7 -3.08817 0.00032 0.00110 0.00689 0.00795 -3.08022 D8 1.03585 0.00001 0.00008 0.00225 0.00233 1.03818 D9 -1.04730 0.00000 0.00300 0.00114 0.00416 -1.04314 D10 0.00057 0.00000 -0.00002 -0.00025 -0.00027 0.00030 D11 2.10682 -0.00021 0.00055 -0.00347 -0.00293 2.10389 D12 -2.11363 0.00015 0.00324 0.00114 0.00438 -2.10925 D13 -2.10539 0.00020 -0.00060 0.00286 0.00228 -2.10311 D14 0.00086 0.00000 -0.00003 -0.00035 -0.00038 0.00048 D15 2.06359 0.00035 0.00267 0.00426 0.00693 2.07052 D16 2.11503 -0.00015 -0.00329 -0.00174 -0.00503 2.11000 D17 -2.06191 -0.00036 -0.00272 -0.00496 -0.00769 -2.06960 D18 0.00082 0.00000 -0.00003 -0.00035 -0.00037 0.00045 D19 -2.12548 -0.00043 0.00165 -0.00714 -0.00549 -2.13096 D20 1.01395 -0.00041 0.00128 -0.00594 -0.00465 1.00930 D21 0.02001 0.00000 0.00128 -0.00304 -0.00175 0.01826 D22 -3.12376 0.00003 0.00091 -0.00185 -0.00091 -3.12467 D23 2.14623 0.00042 -0.00102 0.00291 0.00188 2.14811 D24 -0.99753 0.00044 -0.00139 0.00410 0.00272 -0.99481 D25 -1.08251 -0.00008 -0.00185 0.00064 -0.00125 -1.08376 D26 1.07942 -0.00031 -0.01412 0.00014 -0.01388 1.06554 D27 -3.12825 0.00046 -0.00571 0.00605 0.00030 -3.12795 D28 0.94747 -0.00020 0.00158 -0.00414 -0.00257 0.94490 D29 3.10940 -0.00044 -0.01069 -0.00464 -0.01520 3.09420 D30 -1.09827 0.00033 -0.00228 0.00127 -0.00102 -1.09929 D31 3.10180 0.00000 0.00087 0.00093 0.00177 3.10357 D32 -1.01945 -0.00024 -0.01140 0.00043 -0.01086 -1.03031 D33 1.05607 0.00053 -0.00299 0.00633 0.00332 1.05938 D34 0.96025 -0.00026 0.00089 -0.00536 -0.00446 0.95579 D35 -1.16375 -0.00020 -0.00086 -0.00371 -0.00454 -1.16829 D36 3.08717 -0.00032 -0.00105 -0.00645 -0.00748 3.07969 D37 3.11952 0.00004 0.00191 -0.00076 0.00112 3.12064 D38 0.99552 0.00011 0.00015 0.00090 0.00104 0.99656 D39 -1.03674 -0.00001 -0.00004 -0.00185 -0.00189 -1.03864 D40 -1.08057 0.00006 -0.00102 0.00038 -0.00068 -1.08125 D41 3.07861 0.00012 -0.00277 0.00203 -0.00076 3.07786 D42 1.04635 0.00000 -0.00296 -0.00072 -0.00369 1.04266 D43 -1.01391 0.00041 -0.00131 0.00598 0.00467 -1.00924 D44 2.12575 0.00043 -0.00167 0.00701 0.00534 2.13108 D45 3.12369 -0.00003 -0.00093 0.00193 0.00098 3.12467 D46 -0.01984 -0.00001 -0.00130 0.00295 0.00164 -0.01820 D47 0.99745 -0.00044 0.00137 -0.00399 -0.00263 0.99482 D48 -2.14608 -0.00042 0.00100 -0.00297 -0.00197 -2.14804 D49 -1.07963 0.00031 0.01411 -0.00010 0.01392 -1.06571 D50 1.08229 0.00008 0.00185 -0.00060 0.00129 1.08358 D51 3.12800 -0.00046 0.00571 -0.00598 -0.00024 3.12776 D52 -3.10973 0.00044 0.01069 0.00472 0.01529 -3.09444 D53 -0.94781 0.00020 -0.00157 0.00422 0.00266 -0.94515 D54 1.09790 -0.00033 0.00229 -0.00117 0.00113 1.09903 D55 1.01914 0.00024 0.01140 -0.00034 0.01095 1.03009 D56 -3.10212 0.00000 -0.00086 -0.00084 -0.00168 -3.10380 D57 -1.05641 -0.00053 0.00299 -0.00623 -0.00321 -1.05962 D58 0.00012 0.00000 0.00001 -0.00010 -0.00009 0.00004 D59 -3.13944 -0.00003 0.00040 -0.00119 -0.00080 -3.14024 D60 3.13944 0.00003 -0.00037 0.00118 0.00081 3.14025 D61 -0.00012 0.00000 0.00001 0.00008 0.00010 -0.00003 D62 0.00025 0.00000 -0.00001 -0.00007 -0.00008 0.00017 D63 -2.13284 0.00034 0.01350 -0.00090 0.01254 -2.12030 D64 2.13906 -0.00011 0.00727 -0.00741 -0.00016 2.13890 D65 2.13330 -0.00034 -0.01351 0.00077 -0.01267 2.12063 D66 0.00022 0.00000 0.00000 -0.00006 -0.00006 0.00017 D67 -2.01106 -0.00045 -0.00623 -0.00657 -0.01275 -2.02382 D68 -2.13857 0.00011 -0.00728 0.00728 0.00002 -2.13855 D69 2.01154 0.00045 0.00623 0.00645 0.01263 2.02417 D70 0.00025 0.00000 0.00000 -0.00006 -0.00006 0.00019 D71 -1.84455 -0.00018 -0.00531 0.00003 -0.00529 -1.84984 D72 2.32974 -0.00029 -0.00492 -0.00187 -0.00694 2.32281 D73 0.24511 -0.00013 -0.00244 -0.00203 -0.00441 0.24070 D74 1.84420 0.00018 0.00531 0.00003 0.00535 1.84955 D75 -0.24552 0.00013 0.00244 0.00212 0.00450 -0.24101 D76 -2.33012 0.00029 0.00492 0.00195 0.00701 -2.32311 D77 -1.69145 -0.00108 -0.00817 -0.01030 -0.01853 -1.70998 D78 2.44859 0.00119 0.00399 0.00714 0.01125 2.45984 D79 0.40925 -0.00005 -0.00290 -0.00337 -0.00625 0.40300 D80 1.69159 0.00109 0.00817 0.01030 0.01853 1.71012 D81 -2.44839 -0.00119 -0.00398 -0.00721 -0.01130 -2.45969 D82 -0.40909 0.00005 0.00290 0.00333 0.00622 -0.40287 Item Value Threshold Converged? Maximum Force 0.005043 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029462 0.001800 NO RMS Displacement 0.007220 0.001200 NO Predicted change in Energy=-3.569304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036989 0.778458 -0.554828 2 6 0 -0.729148 1.294281 0.113815 3 6 0 -0.729241 -1.294326 0.113625 4 6 0 -2.036922 -0.778283 -0.555173 5 1 0 -2.898408 1.171576 -0.007886 6 1 0 -2.104996 1.169766 -1.577657 7 1 0 -2.898562 -1.171743 -0.008821 8 1 0 -2.104435 -1.169122 -1.578216 9 6 0 -0.621998 0.668965 1.486687 10 1 0 -0.553220 1.280238 2.383167 11 6 0 -0.622073 -0.669237 1.486587 12 1 0 -0.553340 -1.280652 2.382972 13 1 0 -0.709518 -2.386757 0.147450 14 1 0 -0.709303 2.386705 0.147802 15 6 0 0.433566 -0.775734 -0.765855 16 1 0 0.334317 -1.187323 -1.776768 17 6 0 0.433527 0.775733 -0.765852 18 1 0 0.334090 1.187323 -1.776744 19 6 0 2.334355 0.000071 0.280700 20 1 0 2.213148 0.000171 1.372240 21 1 0 3.397889 0.000043 0.018507 22 8 0 1.726653 1.144017 -0.286266 23 8 0 1.726616 -1.143966 -0.286025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556794 0.000000 3 C 2.540368 2.588608 0.000000 4 C 1.556741 2.540343 1.556798 0.000000 5 H 1.093494 2.176134 3.286445 2.200825 0.000000 6 H 1.097236 2.183928 3.290119 2.201136 1.758889 7 H 2.200844 3.286742 2.176228 1.093496 2.343319 8 H 2.201123 3.289793 2.183840 1.097237 2.928343 9 C 2.486357 1.512375 2.398190 2.875018 2.769189 10 H 3.329440 2.276204 3.436595 3.882360 3.350948 11 C 2.874923 2.398202 1.512364 2.486457 3.286905 12 H 3.882244 3.436606 2.276195 3.329577 4.150779 13 H 3.503422 3.681244 1.093132 2.200652 4.180562 14 H 2.200658 1.093132 3.681244 3.503412 2.508577 15 C 2.926379 2.531934 1.547431 2.479456 3.933012 16 H 3.313688 3.296001 2.171680 2.698589 4.375370 17 C 2.479514 1.547423 2.531927 2.926169 3.439912 18 H 2.698568 2.171665 3.295869 3.313237 3.684855 19 C 4.518035 3.329846 3.330015 4.518028 5.370057 20 H 4.731066 3.451878 3.452172 4.731174 5.422633 21 H 5.520194 4.326265 4.326389 5.520151 6.404416 22 O 3.790879 2.492709 3.483798 4.234624 4.633513 23 O 4.234702 3.483633 2.492703 3.790829 5.179763 6 7 8 9 10 6 H 0.000000 7 H 2.928080 0.000000 8 H 2.338888 1.758876 0.000000 9 C 3.440972 3.287475 3.869084 0.000000 10 H 4.255390 4.151439 4.908990 1.087226 0.000000 11 C 3.869184 2.769685 3.440973 1.338203 2.146870 12 H 4.909049 3.351507 4.255507 2.146869 2.560890 13 H 4.191922 2.508504 2.531077 3.337462 4.297640 14 H 2.531029 4.180901 4.191591 2.179648 2.499098 15 C 3.299741 3.439912 2.693721 2.876685 3.888072 16 H 3.397905 3.684751 2.446889 3.874337 4.917483 17 C 2.694139 3.933010 3.299037 2.489872 3.338340 18 H 2.447261 4.375018 3.396859 3.439881 4.254505 19 C 4.952727 5.370324 4.952316 3.262184 3.794375 20 H 5.358751 5.423125 5.358541 2.915208 3.211438 21 H 5.847883 6.404617 5.847396 4.331570 4.779307 22 O 4.043499 5.179993 4.658002 2.980804 3.513153 23 O 4.658639 4.633561 4.043185 3.456185 4.266029 11 12 13 14 15 11 C 0.000000 12 H 1.087225 0.000000 13 H 2.179635 2.499084 0.000000 14 H 3.337475 4.297652 4.773462 0.000000 15 C 2.489821 3.338268 2.176272 3.484529 0.000000 16 H 3.439852 4.254419 2.496167 4.191275 1.095993 17 C 2.876753 3.888151 3.484539 2.176248 1.551467 18 H 3.874325 4.917486 4.191144 2.496210 2.210291 19 C 3.262300 3.794546 3.870383 3.870082 2.304376 20 H 2.915418 3.211782 3.967305 3.966801 2.887973 21 H 4.331661 4.779444 4.752287 4.752041 3.162952 22 O 3.456502 4.266405 4.311543 2.768857 2.363795 23 O 2.980581 3.512895 2.768968 4.311327 1.427519 16 17 18 19 20 16 H 0.000000 17 C 2.210290 0.000000 18 H 2.374646 1.095991 0.000000 19 C 3.105355 2.304359 3.105431 0.000000 20 H 3.854400 2.887903 3.854385 1.098248 0.000000 21 H 3.744105 3.162967 3.744252 1.095377 1.798945 22 O 3.097635 1.427519 2.040253 1.413988 2.072607 23 O 2.040268 2.363801 3.097786 1.413982 2.072584 21 22 23 21 H 0.000000 22 O 2.048071 0.000000 23 O 2.048084 2.287983 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 2.032743 -0.778503 -0.569037 2 6 0 0.728849 -1.294286 0.107303 3 6 0 0.728979 1.294322 0.107032 4 6 0 2.032696 0.778239 -0.569430 5 1 0 2.897358 -1.171615 -0.027158 6 1 0 2.094727 -1.169842 -1.592236 7 1 0 2.897539 1.171703 -0.028167 8 1 0 2.094196 1.169045 -1.592864 9 6 0 0.629785 -0.668926 1.480761 10 1 0 0.566271 -1.280170 2.377650 11 6 0 0.629878 0.669277 1.480619 12 1 0 0.566427 1.280720 2.377374 13 1 0 0.709470 2.386754 0.140938 14 1 0 0.709189 -2.386708 0.141439 15 6 0 -0.438988 0.775720 -0.765578 16 1 0 -0.345681 1.187275 -1.777071 17 6 0 -0.438971 -0.775748 -0.765527 18 1 0 -0.345488 -1.187371 -1.776974 19 6 0 -2.333600 -0.000027 0.292162 20 1 0 -2.205976 -0.000094 1.382970 21 1 0 -3.398658 0.000009 0.036229 22 8 0 -1.729260 -1.143999 -0.278332 23 8 0 -1.729189 1.143984 -0.278163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388127 1.1641799 1.0614316 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1293813895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000110 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670481 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022767 -0.000311437 -0.000026525 2 6 -0.000289929 -0.000619666 0.000758878 3 6 -0.000287364 0.000619848 0.000754591 4 6 0.000022708 0.000309188 -0.000030072 5 1 -0.000460210 -0.000082828 0.000172133 6 1 -0.000014485 -0.000056897 -0.000164438 7 1 -0.000455271 0.000083173 0.000176523 8 1 -0.000019588 0.000057608 -0.000164989 9 6 -0.000150763 0.001026343 -0.000226793 10 1 0.000026950 -0.000409217 -0.000180849 11 6 -0.000156391 -0.001023411 -0.000225423 12 1 0.000026009 0.000409304 -0.000180321 13 1 0.000009514 -0.000482141 0.000034580 14 1 0.000007754 0.000482014 0.000035957 15 6 0.001293117 -0.001193851 0.000412730 16 1 0.000099746 -0.000151794 -0.000568450 17 6 0.001295671 0.001192231 0.000412040 18 1 0.000099986 0.000152042 -0.000568617 19 6 0.000239207 0.000003204 -0.000772994 20 1 0.000111039 0.000001191 0.000759484 21 1 0.000701926 -0.000000330 -0.000119247 22 8 -0.001060986 -0.000984343 -0.000142091 23 8 -0.001061408 0.000979771 -0.000146107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295671 RMS 0.000527140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837529 RMS 0.000254162 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5801D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08821 0.09076 0.09863 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14944 0.16000 Eigenvalues --- 0.16847 0.18518 0.20502 0.23417 0.24223 Eigenvalues --- 0.25537 0.25597 0.27289 0.27647 0.28065 Eigenvalues --- 0.30088 0.32565 0.32905 0.33024 0.33093 Eigenvalues --- 0.33184 0.33195 0.33357 0.33381 0.33845 Eigenvalues --- 0.34071 0.35485 0.35886 0.36216 0.36471 Eigenvalues --- 0.37848 0.39041 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20411752D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07362 -0.07362 Iteration 1 RMS(Cart)= 0.00575713 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94356 R2 2.94181 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R3 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R4 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R5 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R6 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R7 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R8 2.94192 0.00045 -0.00002 0.00165 0.00163 2.94355 R9 2.85795 -0.00049 -0.00015 -0.00168 -0.00183 2.85612 R10 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R11 2.92422 0.00084 -0.00007 0.00327 0.00320 2.92742 R12 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R15 2.52884 0.00034 0.00032 0.00049 0.00081 2.52965 R16 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R17 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R18 2.93185 0.00063 0.00018 0.00271 0.00289 2.93474 R19 2.69762 -0.00073 -0.00116 -0.00204 -0.00320 2.69442 R20 2.07112 0.00057 0.00008 0.00159 0.00167 2.07279 R21 2.69762 -0.00073 -0.00116 -0.00204 -0.00320 2.69442 R22 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R23 2.06996 0.00071 0.00036 0.00206 0.00242 2.07239 R24 2.67205 -0.00006 -0.00111 -0.00044 -0.00155 2.67050 R25 2.67204 -0.00005 -0.00111 -0.00043 -0.00154 2.67050 A1 1.90858 0.00005 0.00010 -0.00003 0.00007 1.90865 A2 1.90482 0.00016 -0.00024 0.00211 0.00186 1.90669 A3 1.91164 0.00001 -0.00029 0.00042 0.00013 1.91177 A4 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A5 1.93524 -0.00003 -0.00009 -0.00096 -0.00104 1.93419 A6 1.86421 0.00004 0.00043 0.00048 0.00091 1.86512 A7 1.88852 -0.00017 0.00018 -0.00054 -0.00036 1.88816 A8 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93857 A9 1.85044 0.00011 -0.00050 0.00113 0.00063 1.85107 A10 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A11 1.90101 0.00010 -0.00010 0.00041 0.00031 1.90133 A12 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A13 1.88864 -0.00017 0.00018 -0.00060 -0.00042 1.88821 A14 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A15 1.85037 0.00011 -0.00049 0.00117 0.00068 1.85105 A16 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A17 1.90096 0.00010 -0.00010 0.00043 0.00034 1.90130 A18 1.91659 -0.00010 0.00014 -0.00035 -0.00021 1.91638 A19 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90865 A20 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A21 1.93522 -0.00003 -0.00008 -0.00094 -0.00102 1.93419 A22 1.90494 0.00016 -0.00025 0.00205 0.00180 1.90674 A23 1.91151 0.00001 -0.00028 0.00048 0.00020 1.91171 A24 1.86419 0.00004 0.00043 0.00050 0.00092 1.86511 A25 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A26 1.99698 0.00007 0.00013 0.00009 0.00023 1.99720 A27 2.16796 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A28 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A29 2.11826 0.00021 0.00081 0.00181 0.00262 2.12087 A30 2.16796 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A31 1.90745 0.00001 -0.00052 0.00031 -0.00022 1.90723 A32 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A33 1.98578 0.00044 0.00002 0.00318 0.00321 1.98899 A34 1.95577 0.00007 -0.00054 -0.00082 -0.00137 1.95441 A35 1.87045 -0.00010 0.00110 -0.00094 0.00016 1.87061 A36 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83075 A37 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A38 1.90744 0.00001 -0.00052 0.00030 -0.00023 1.90721 A39 1.98580 0.00044 0.00002 0.00320 0.00322 1.98902 A40 1.95578 0.00007 -0.00054 -0.00082 -0.00136 1.95441 A41 1.83171 -0.00025 -0.00017 -0.00078 -0.00097 1.83075 A42 1.87043 -0.00010 0.00110 -0.00094 0.00016 1.87059 A43 1.92309 -0.00013 -0.00231 -0.00163 -0.00394 1.91915 A44 1.92945 0.00011 0.00040 0.00007 0.00047 1.92992 A45 1.92943 0.00011 0.00039 0.00009 0.00049 1.92991 A46 1.89793 0.00027 0.00065 0.00132 0.00197 1.89990 A47 1.89796 0.00026 0.00065 0.00132 0.00197 1.89993 A48 1.88508 -0.00062 0.00030 -0.00111 -0.00083 1.88425 A49 1.89158 0.00062 0.00014 0.00438 0.00449 1.89607 A50 1.89161 0.00062 0.00014 0.00437 0.00448 1.89609 D1 -0.95622 0.00001 0.00036 -0.00018 0.00018 -0.95604 D2 -3.12101 0.00008 -0.00006 0.00078 0.00073 -3.12028 D3 1.08086 0.00010 0.00008 0.00061 0.00069 1.08155 D4 1.16774 -0.00012 0.00037 -0.00127 -0.00090 1.16684 D5 -0.99705 -0.00006 -0.00004 -0.00031 -0.00035 -0.99740 D6 -3.07837 -0.00004 0.00009 -0.00048 -0.00039 -3.07876 D7 -3.08022 0.00001 0.00059 0.00075 0.00134 -3.07888 D8 1.03818 0.00008 0.00017 0.00171 0.00189 1.04007 D9 -1.04314 0.00010 0.00031 0.00154 0.00185 -1.04129 D10 0.00030 0.00000 -0.00002 -0.00014 -0.00016 0.00014 D11 2.10389 0.00009 -0.00022 0.00114 0.00092 2.10481 D12 -2.10925 -0.00002 0.00032 -0.00011 0.00021 -2.10904 D13 -2.10311 -0.00009 0.00017 -0.00151 -0.00134 -2.10445 D14 0.00048 0.00000 -0.00003 -0.00023 -0.00026 0.00022 D15 2.07052 -0.00012 0.00051 -0.00148 -0.00097 2.06955 D16 2.11000 0.00002 -0.00037 -0.00024 -0.00061 2.10939 D17 -2.06960 0.00011 -0.00057 0.00104 0.00047 -2.06913 D18 0.00045 0.00000 -0.00003 -0.00021 -0.00024 0.00021 D19 -2.13096 0.00002 -0.00040 -0.00095 -0.00136 -2.13232 D20 1.00930 0.00001 -0.00034 0.00037 0.00003 1.00933 D21 0.01826 -0.00002 -0.00013 -0.00183 -0.00196 0.01630 D22 -3.12467 -0.00003 -0.00007 -0.00051 -0.00057 -3.12524 D23 2.14811 -0.00007 0.00014 -0.00221 -0.00207 2.14604 D24 -0.99481 -0.00008 0.00020 -0.00089 -0.00068 -0.99549 D25 -1.08376 0.00004 -0.00009 0.00013 0.00004 -1.08372 D26 1.06554 0.00003 -0.00102 -0.00132 -0.00234 1.06320 D27 -3.12795 0.00019 0.00002 -0.00022 -0.00019 -3.12814 D28 0.94490 -0.00005 -0.00019 0.00030 0.00010 0.94500 D29 3.09420 -0.00006 -0.00112 -0.00116 -0.00228 3.09192 D30 -1.09929 0.00010 -0.00008 -0.00006 -0.00013 -1.09942 D31 3.10357 -0.00004 0.00013 -0.00010 0.00002 3.10360 D32 -1.03031 -0.00005 -0.00080 -0.00156 -0.00236 -1.03267 D33 1.05938 0.00012 0.00024 -0.00046 -0.00021 1.05917 D34 0.95579 -0.00001 -0.00033 0.00038 0.00006 0.95584 D35 -1.16829 0.00012 -0.00033 0.00154 0.00121 -1.16709 D36 3.07969 -0.00001 -0.00055 -0.00050 -0.00105 3.07865 D37 3.12064 -0.00008 0.00008 -0.00061 -0.00053 3.12011 D38 0.99656 0.00006 0.00008 0.00055 0.00063 0.99718 D39 -1.03864 -0.00008 -0.00014 -0.00149 -0.00163 -1.04027 D40 -1.08125 -0.00010 -0.00005 -0.00043 -0.00048 -1.08172 D41 3.07786 0.00004 -0.00006 0.00073 0.00067 3.07853 D42 1.04266 -0.00010 -0.00027 -0.00131 -0.00158 1.04108 D43 -1.00924 -0.00001 0.00034 -0.00044 -0.00009 -1.00933 D44 2.13108 -0.00002 0.00039 0.00088 0.00127 2.13236 D45 3.12467 0.00003 0.00007 0.00048 0.00055 3.12521 D46 -0.01820 0.00002 0.00012 0.00179 0.00191 -0.01628 D47 0.99482 0.00008 -0.00019 0.00085 0.00065 0.99548 D48 -2.14804 0.00007 -0.00014 0.00217 0.00202 -2.14602 D49 -1.06571 -0.00003 0.00102 0.00138 0.00240 -1.06331 D50 1.08358 -0.00004 0.00010 -0.00007 0.00003 1.08361 D51 3.12776 -0.00019 -0.00002 0.00028 0.00025 3.12801 D52 -3.09444 0.00007 0.00113 0.00125 0.00238 -3.09206 D53 -0.94515 0.00005 0.00020 -0.00020 0.00000 -0.94515 D54 1.09903 -0.00010 0.00008 0.00015 0.00023 1.09926 D55 1.03009 0.00005 0.00081 0.00164 0.00244 1.03254 D56 -3.10380 0.00004 -0.00012 0.00019 0.00007 -3.10373 D57 -1.05962 -0.00012 -0.00024 0.00054 0.00029 -1.05932 D58 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 D59 -3.14024 0.00001 -0.00006 -0.00136 -0.00141 3.14153 D60 3.14025 -0.00001 0.00006 0.00137 0.00143 -3.14150 D61 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D62 0.00017 0.00000 -0.00001 -0.00006 -0.00007 0.00010 D63 -2.12030 0.00005 0.00092 0.00078 0.00170 -2.11860 D64 2.13890 0.00028 -0.00001 0.00276 0.00275 2.14165 D65 2.12063 -0.00005 -0.00093 -0.00089 -0.00182 2.11881 D66 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00011 D67 -2.02382 0.00023 -0.00094 0.00193 0.00100 -2.02282 D68 -2.13855 -0.00028 0.00000 -0.00287 -0.00287 -2.14142 D69 2.02417 -0.00023 0.00093 -0.00203 -0.00110 2.02307 D70 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D71 -1.84984 0.00005 -0.00039 -0.00743 -0.00782 -1.85766 D72 2.32281 -0.00017 -0.00051 -0.00914 -0.00966 2.31314 D73 0.24070 -0.00007 -0.00032 -0.00734 -0.00768 0.23302 D74 1.84955 -0.00005 0.00039 0.00750 0.00790 1.85745 D75 -0.24101 0.00007 0.00033 0.00742 0.00776 -0.23325 D76 -2.32311 0.00017 0.00052 0.00922 0.00974 -2.31336 D77 -1.70998 -0.00009 -0.00136 -0.01251 -0.01387 -1.72385 D78 2.45984 -0.00016 0.00083 -0.01139 -0.01056 2.44928 D79 0.40300 -0.00028 -0.00046 -0.01306 -0.01352 0.38948 D80 1.71012 0.00009 0.00136 0.01247 0.01383 1.72395 D81 -2.45969 0.00016 -0.00083 0.01135 0.01052 -2.44917 D82 -0.40287 0.00028 0.00046 0.01303 0.01348 -0.38939 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045409 0.001800 NO RMS Displacement 0.005756 0.001200 NO Predicted change in Energy=-3.078533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038546 0.778191 -0.556217 2 6 0 -0.731626 1.294412 0.115937 3 6 0 -0.731680 -1.294447 0.115718 4 6 0 -2.038518 -0.778054 -0.556458 5 1 0 -2.902936 1.169643 -0.011791 6 1 0 -2.103618 1.168410 -1.579793 7 1 0 -2.903010 -1.169713 -0.012343 8 1 0 -2.103365 -1.167958 -1.580170 9 6 0 -0.628208 0.669176 1.488057 10 1 0 -0.560445 1.277636 2.385991 11 6 0 -0.628261 -0.669455 1.487945 12 1 0 -0.560539 -1.278069 2.385776 13 1 0 -0.712538 -2.387523 0.150037 14 1 0 -0.712425 2.387481 0.150446 15 6 0 0.435097 -0.776462 -0.761838 16 1 0 0.336647 -1.186953 -1.774233 17 6 0 0.435073 0.776535 -0.761774 18 1 0 0.336495 1.187111 -1.774120 19 6 0 2.342628 0.000049 0.275596 20 1 0 2.237178 0.000082 1.370212 21 1 0 3.404564 0.000039 0.001819 22 8 0 1.727036 1.143019 -0.282709 23 8 0 1.727005 -1.142948 -0.282626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557663 0.000000 3 C 2.540714 2.588859 0.000000 4 C 1.556246 2.540708 1.557661 0.000000 5 H 1.093985 2.178639 3.286693 2.199410 0.000000 6 H 1.097366 2.184888 3.289778 2.200040 1.759983 7 H 2.199416 3.286834 2.178677 1.093985 2.339356 8 H 2.200040 3.289637 2.184847 1.097368 2.926346 9 C 2.485959 1.511399 2.397881 2.874629 2.770270 10 H 3.330288 2.276561 3.434978 3.881826 3.353846 11 C 2.874575 2.397887 1.511395 2.486001 3.287192 12 H 3.881757 3.434982 2.276559 3.330342 4.150476 13 H 3.504117 3.682142 1.093782 2.201760 4.180605 14 H 2.201768 1.093782 3.682142 3.504119 2.511531 15 C 2.928846 2.533821 1.549123 2.482127 3.936033 16 H 3.314649 3.297138 2.173659 2.700294 4.376602 17 C 2.482146 1.549116 2.533826 2.928747 3.443735 18 H 2.700245 2.173640 3.297062 3.314403 3.687821 19 C 4.526820 3.339447 3.339558 4.526831 5.382052 20 H 4.753777 3.473081 3.473280 4.753854 5.449639 21 H 5.526696 4.335492 4.335572 5.526685 6.415038 22 O 3.793087 2.495367 3.485006 4.236137 4.637967 23 O 4.236154 3.484888 2.495348 3.793059 5.182449 6 7 8 9 10 6 H 0.000000 7 H 2.926217 0.000000 8 H 2.336368 1.759976 0.000000 9 C 3.440606 3.287467 3.868483 0.000000 10 H 4.256848 4.150800 4.908357 1.086785 0.000000 11 C 3.868519 2.770489 3.440605 1.338631 2.145285 12 H 4.908370 3.354086 4.256896 2.145284 2.555705 13 H 4.191906 2.511493 2.532855 3.337786 4.296046 14 H 2.532840 4.180765 4.191764 2.179190 2.500503 15 C 3.301008 3.443740 2.695686 2.877935 3.888348 16 H 3.397122 3.687809 2.447791 3.875396 4.917971 17 C 2.695862 3.936030 3.300680 2.490749 3.339249 18 H 2.447910 4.376400 3.396599 3.441032 4.256668 19 C 4.957483 5.382190 4.957313 3.277752 3.809702 20 H 5.376804 5.449900 5.376744 2.944827 3.238926 21 H 5.848646 6.415139 5.848434 4.349700 4.799773 22 O 4.044376 5.182582 4.657895 2.984512 3.517478 23 O 4.658185 4.637974 4.044252 3.459210 4.267689 11 12 13 14 15 11 C 0.000000 12 H 1.086784 0.000000 13 H 2.179187 2.500505 0.000000 14 H 3.337790 4.296048 4.775004 0.000000 15 C 2.490723 3.339218 2.178095 3.487062 0.000000 16 H 3.441025 4.256633 2.498994 4.193032 1.096877 17 C 2.877985 3.888408 3.487072 2.178083 1.552997 18 H 3.875391 4.917979 4.192953 2.499015 2.211347 19 C 3.277835 3.809832 3.879471 3.879284 2.306060 20 H 2.944975 3.239176 3.986265 3.985933 2.897611 21 H 4.349766 4.799880 4.761612 4.761467 3.162888 22 O 3.459436 4.267960 4.313179 2.772594 2.362853 23 O 2.984358 3.517312 2.772640 4.313038 1.425826 16 17 18 19 20 16 H 0.000000 17 C 2.211345 0.000000 18 H 2.374064 1.096875 0.000000 19 C 3.103986 2.306042 3.104033 0.000000 20 H 3.861166 2.897555 3.861147 1.099683 0.000000 21 H 3.738372 3.162893 3.738468 1.096660 1.798691 22 O 3.096222 1.425826 2.039571 1.413167 2.073330 23 O 2.039588 2.362855 3.096328 1.413168 2.073323 21 22 23 21 H 0.000000 22 O 2.049747 0.000000 23 O 2.049764 2.285967 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 2.033322 -0.778225 -0.573162 2 6 0 0.730927 -1.294420 0.107737 3 6 0 0.731028 1.294439 0.107516 4 6 0 2.033322 0.778021 -0.573404 5 1 0 2.901334 -1.169692 -0.034542 6 1 0 2.091524 -1.168445 -1.597151 7 1 0 2.901448 1.169664 -0.035096 8 1 0 2.091312 1.167923 -1.597528 9 6 0 0.636719 -0.669182 1.480519 10 1 0 0.574965 -1.277639 2.378888 11 6 0 0.636796 0.669449 1.480405 12 1 0 0.575105 1.278066 2.378670 13 1 0 0.712136 2.387515 0.141961 14 1 0 0.711937 -2.387489 0.142375 15 6 0 -0.441615 0.776475 -0.762199 16 1 0 -0.349945 1.186963 -1.775232 17 6 0 -0.441620 -0.776522 -0.762135 18 1 0 -0.349837 -1.187101 -1.775118 19 6 0 -2.342164 0.000000 0.287997 20 1 0 -2.229379 -0.000034 1.381881 21 1 0 -3.405911 0.000030 0.021344 22 8 0 -1.730349 -1.142982 -0.274421 23 8 0 -1.730275 1.142985 -0.274340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401088 1.1612088 1.0588890 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8121705331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000676 0.000001 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700996 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249774 -0.000135191 -0.000056595 2 6 -0.000094379 0.000003377 0.000342423 3 6 -0.000093155 -0.000002899 0.000339608 4 6 0.000249732 0.000134497 -0.000058654 5 1 -0.000019066 0.000070176 0.000043105 6 1 -0.000036645 0.000047386 -0.000023991 7 1 -0.000017551 -0.000070382 0.000045366 8 1 -0.000038905 -0.000046097 -0.000023878 9 6 0.000130113 0.000142986 -0.000073975 10 1 -0.000002890 -0.000024756 -0.000076134 11 6 0.000129632 -0.000141726 -0.000073877 12 1 -0.000002722 0.000024508 -0.000075923 13 1 -0.000004391 -0.000090367 -0.000029261 14 1 -0.000005410 0.000090361 -0.000029258 15 6 0.000248528 -0.000267960 -0.000241578 16 1 0.000013531 -0.000033854 -0.000066736 17 6 0.000249291 0.000267565 -0.000244380 18 1 0.000013858 0.000033508 -0.000067607 19 6 0.000248957 0.000000762 0.000263347 20 1 -0.000110410 -0.000000025 0.000057237 21 1 -0.000059791 -0.000000743 -0.000268342 22 8 -0.000525257 0.000190497 0.000160502 23 8 -0.000522844 -0.000191621 0.000158602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525257 RMS 0.000163720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385115 RMS 0.000087852 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-05 DEPred=-3.08D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2527D-01 Trust test= 9.91D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01048 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08839 0.09665 0.10131 0.10210 Eigenvalues --- 0.11744 0.12147 0.12400 0.15073 0.16000 Eigenvalues --- 0.16865 0.18519 0.21734 0.23576 0.24232 Eigenvalues --- 0.25351 0.25538 0.27283 0.28067 0.28762 Eigenvalues --- 0.29824 0.32488 0.32905 0.33024 0.33090 Eigenvalues --- 0.33192 0.33196 0.33348 0.33381 0.33759 Eigenvalues --- 0.33929 0.34898 0.35905 0.36216 0.36246 Eigenvalues --- 0.37214 0.39069 0.51354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.97823424D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98552 0.03384 -0.01937 Iteration 1 RMS(Cart)= 0.00125781 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R2 2.94088 0.00008 0.00011 -0.00034 -0.00023 2.94065 R3 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R4 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R5 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92760 R8 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R9 2.85612 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R10 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R11 2.92742 -0.00010 -0.00006 0.00026 0.00019 2.92761 R12 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R15 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R16 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R17 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R18 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R19 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R20 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R22 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R23 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R24 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R25 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 A1 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A2 1.90669 -0.00006 -0.00009 -0.00029 -0.00038 1.90631 A3 1.91177 0.00000 -0.00008 0.00021 0.00014 1.91191 A4 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A5 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A6 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A7 1.88816 0.00005 0.00005 0.00072 0.00077 1.88893 A8 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A9 1.85107 -0.00005 -0.00014 -0.00007 -0.00021 1.85086 A10 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A11 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A12 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A13 1.88821 0.00005 0.00005 0.00069 0.00074 1.88895 A14 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A15 1.85105 -0.00005 -0.00014 -0.00005 -0.00019 1.85086 A16 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A17 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90044 A18 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A20 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A21 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A22 1.90674 -0.00006 -0.00009 -0.00032 -0.00041 1.90633 A23 1.91171 0.00000 -0.00008 0.00025 0.00017 1.91189 A24 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A25 2.12087 -0.00004 0.00018 0.00004 0.00021 2.12108 A26 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A27 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A28 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A29 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A30 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A31 1.90723 0.00009 -0.00013 0.00092 0.00079 1.90801 A32 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A33 1.98899 -0.00023 -0.00004 -0.00204 -0.00208 1.98691 A34 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A35 1.87061 0.00008 0.00029 0.00065 0.00094 1.87155 A36 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A39 1.98902 -0.00023 -0.00004 -0.00204 -0.00208 1.98694 A40 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A41 1.83075 0.00008 -0.00003 0.00006 0.00002 1.83077 A42 1.87059 0.00008 0.00029 0.00066 0.00094 1.87153 A43 1.91915 0.00019 -0.00055 0.00141 0.00086 1.92001 A44 1.92992 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A45 1.92991 -0.00005 0.00010 -0.00013 -0.00004 1.92987 A46 1.89990 -0.00009 0.00014 -0.00085 -0.00071 1.89919 A47 1.89993 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A48 1.88425 0.00009 0.00009 0.00053 0.00061 1.88486 A49 1.89607 -0.00012 -0.00003 0.00094 0.00090 1.89697 A50 1.89609 -0.00012 -0.00003 0.00093 0.00089 1.89698 D1 -0.95604 0.00009 0.00009 0.00090 0.00099 -0.95505 D2 -3.12028 0.00002 -0.00003 0.00008 0.00005 -3.12023 D3 1.08155 0.00002 0.00001 0.00025 0.00026 1.08181 D4 1.16684 0.00008 0.00011 0.00073 0.00084 1.16768 D5 -0.99740 0.00000 -0.00001 -0.00010 -0.00010 -0.99750 D6 -3.07876 0.00000 0.00003 0.00008 0.00011 -3.07865 D7 -3.07888 0.00003 0.00013 0.00037 0.00050 -3.07838 D8 1.04007 -0.00004 0.00002 -0.00046 -0.00044 1.03963 D9 -1.04129 -0.00004 0.00005 -0.00028 -0.00023 -1.04152 D10 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D11 2.10481 -0.00005 -0.00007 -0.00041 -0.00048 2.10434 D12 -2.10904 -0.00004 0.00008 -0.00066 -0.00058 -2.10962 D13 -2.10445 0.00005 0.00006 0.00020 0.00027 -2.10419 D14 0.00022 0.00000 0.00000 -0.00012 -0.00013 0.00009 D15 2.06955 0.00001 0.00015 -0.00038 -0.00023 2.06932 D16 2.10939 0.00004 -0.00009 0.00046 0.00038 2.10976 D17 -2.06913 -0.00001 -0.00016 0.00014 -0.00002 -2.06914 D18 0.00021 0.00000 0.00000 -0.00012 -0.00012 0.00008 D19 -2.13232 -0.00006 -0.00009 -0.00092 -0.00101 -2.13333 D20 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D21 0.01630 0.00002 -0.00001 -0.00026 -0.00026 0.01604 D22 -3.12524 -0.00002 -0.00001 -0.00026 -0.00027 -3.12551 D23 2.14604 0.00000 0.00007 -0.00078 -0.00072 2.14533 D24 -0.99549 -0.00003 0.00006 -0.00079 -0.00072 -0.99622 D25 -1.08372 0.00001 -0.00002 0.00012 0.00009 -1.08363 D26 1.06320 0.00004 -0.00023 0.00133 0.00109 1.06429 D27 -3.12814 0.00005 0.00001 0.00148 0.00149 -3.12666 D28 0.94500 0.00001 -0.00005 0.00051 0.00046 0.94546 D29 3.09192 0.00004 -0.00026 0.00172 0.00146 3.09337 D30 -1.09942 0.00005 -0.00002 0.00187 0.00185 -1.09757 D31 3.10360 0.00000 0.00003 0.00024 0.00027 3.10387 D32 -1.03267 0.00003 -0.00018 0.00145 0.00127 -1.03140 D33 1.05917 0.00004 0.00007 0.00160 0.00167 1.06084 D34 0.95584 -0.00009 -0.00009 -0.00079 -0.00088 0.95497 D35 -1.16709 -0.00008 -0.00011 -0.00059 -0.00069 -1.16778 D36 3.07865 -0.00003 -0.00013 -0.00024 -0.00037 3.07828 D37 3.12011 -0.00002 0.00003 0.00002 0.00005 3.12016 D38 0.99718 0.00000 0.00001 0.00022 0.00023 0.99741 D39 -1.04027 0.00004 -0.00001 0.00057 0.00056 -1.03971 D40 -1.08172 -0.00002 -0.00001 -0.00015 -0.00015 -1.08188 D41 3.07853 0.00000 -0.00002 0.00006 0.00003 3.07856 D42 1.04108 0.00004 -0.00005 0.00041 0.00036 1.04144 D43 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D44 2.13236 0.00006 0.00008 0.00090 0.00098 2.13334 D45 3.12521 0.00001 0.00001 0.00027 0.00029 3.12550 D46 -0.01628 -0.00002 0.00000 0.00024 0.00025 -0.01604 D47 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D48 -2.14602 0.00000 -0.00007 0.00077 0.00071 -2.14531 D49 -1.06331 -0.00004 0.00023 -0.00129 -0.00105 -1.06437 D50 1.08361 -0.00001 0.00002 -0.00008 -0.00005 1.08356 D51 3.12801 -0.00005 -0.00001 -0.00143 -0.00144 3.12657 D52 -3.09206 -0.00004 0.00026 -0.00166 -0.00140 -3.09346 D53 -0.94515 -0.00001 0.00005 -0.00045 -0.00040 -0.94554 D54 1.09926 -0.00005 0.00002 -0.00181 -0.00179 1.09747 D55 1.03254 -0.00003 0.00018 -0.00139 -0.00121 1.03132 D56 -3.10373 0.00000 -0.00003 -0.00018 -0.00021 -3.10394 D57 -1.05932 -0.00004 -0.00007 -0.00154 -0.00160 -1.06093 D58 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D59 3.14153 0.00004 0.00000 0.00001 0.00002 3.14154 D60 -3.14150 -0.00004 0.00000 -0.00003 -0.00003 -3.14153 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D63 -2.11860 -0.00010 0.00022 -0.00145 -0.00123 -2.11983 D64 2.14165 -0.00023 -0.00004 -0.00256 -0.00261 2.13905 D65 2.11881 0.00010 -0.00022 0.00137 0.00115 2.11997 D66 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D67 -2.02282 -0.00013 -0.00026 -0.00115 -0.00141 -2.02423 D68 -2.14142 0.00023 0.00004 0.00248 0.00252 -2.13889 D69 2.02307 0.00013 0.00026 0.00107 0.00133 2.02440 D70 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00009 D71 -1.85766 0.00004 0.00001 -0.00186 -0.00185 -1.85951 D72 2.31314 0.00001 0.00001 -0.00220 -0.00219 2.31095 D73 0.23302 -0.00004 0.00003 -0.00324 -0.00322 0.22981 D74 1.85745 -0.00004 -0.00001 0.00193 0.00192 1.85937 D75 -0.23325 0.00004 -0.00003 0.00332 0.00329 -0.22996 D76 -2.31336 -0.00001 -0.00001 0.00227 0.00227 -2.31110 D77 -1.72385 -0.00001 -0.00016 -0.00563 -0.00579 -1.72964 D78 2.44928 -0.00016 0.00037 -0.00674 -0.00637 2.44290 D79 0.38948 -0.00005 0.00007 -0.00554 -0.00547 0.38401 D80 1.72395 0.00001 0.00016 0.00560 0.00576 1.72971 D81 -2.44917 0.00016 -0.00037 0.00671 0.00634 -2.44283 D82 -0.38939 0.00005 -0.00007 0.00551 0.00544 -0.38395 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005847 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-5.009435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038543 0.778123 -0.556624 2 6 0 -0.732082 1.294654 0.115830 3 6 0 -0.732106 -1.294679 0.115601 4 6 0 -2.038531 -0.778003 -0.556809 5 1 0 -2.903042 1.169595 -0.012128 6 1 0 -2.103731 1.168537 -1.580187 7 1 0 -2.903073 -1.169619 -0.012484 8 1 0 -2.103628 -1.168175 -1.580471 9 6 0 -0.627304 0.669249 1.487391 10 1 0 -0.558650 1.277237 2.385410 11 6 0 -0.627326 -0.669521 1.487272 12 1 0 -0.558690 -1.277669 2.385185 13 1 0 -0.713198 -2.387934 0.149804 14 1 0 -0.713152 2.387903 0.150230 15 6 0 0.434881 -0.776912 -0.761983 16 1 0 0.337704 -1.187949 -1.774484 17 6 0 0.434863 0.777025 -0.761886 18 1 0 0.337603 1.188191 -1.774326 19 6 0 2.341806 0.000030 0.276710 20 1 0 2.239656 0.000012 1.371911 21 1 0 3.402822 0.000032 -0.001247 22 8 0 1.724874 1.143341 -0.279615 23 8 0 1.724855 -1.143263 -0.279638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557511 0.000000 3 C 2.540703 2.589333 0.000000 4 C 1.556126 2.540702 1.557509 0.000000 5 H 1.094114 2.178321 3.286628 2.199362 0.000000 6 H 1.097430 2.184903 3.290058 2.200130 1.760031 7 H 2.199364 3.286688 2.178335 1.094114 2.339214 8 H 2.200130 3.290001 2.184888 1.097432 2.926419 9 C 2.486251 1.511055 2.397874 2.874866 2.770900 10 H 3.330880 2.276264 3.434657 3.882102 3.354989 11 C 2.874843 2.397877 1.511054 2.486270 3.287771 12 H 3.882072 3.434659 2.276263 3.330904 4.151168 13 H 3.504211 3.682794 1.093953 2.201746 4.180628 14 H 2.201748 1.093954 3.682794 3.504212 2.511226 15 C 2.928844 2.534510 1.549224 2.481908 3.936102 16 H 3.315897 3.298644 2.174467 2.701349 4.377939 17 C 2.481909 1.549221 2.534514 2.928797 3.443524 18 H 2.701300 2.174454 3.298597 3.315763 3.688831 19 C 4.526293 3.339270 3.339336 4.526306 5.381426 20 H 4.756857 3.476357 3.476479 4.756906 5.452598 21 H 5.524701 4.334418 4.334462 5.524701 6.413417 22 O 3.791229 2.493171 3.483803 4.234574 4.635714 23 O 4.234573 3.483730 2.493150 3.791215 5.180570 6 7 8 9 10 6 H 0.000000 7 H 2.926365 0.000000 8 H 2.336712 1.760028 0.000000 9 C 3.440808 3.287885 3.868776 0.000000 10 H 4.257353 4.151304 4.908687 1.086647 0.000000 11 C 3.868790 2.770992 3.440810 1.338770 2.145049 12 H 4.908691 3.355090 4.257376 2.145048 2.554906 13 H 4.192247 2.511211 2.532776 3.338096 4.295963 14 H 2.532767 4.180694 4.192188 2.179253 2.500696 15 C 3.301330 3.443531 2.695744 2.877377 3.887507 16 H 3.398732 3.688850 2.449109 3.875597 4.917856 17 C 2.695804 3.936096 3.301185 2.489791 3.338076 18 H 2.449120 4.377824 3.398477 3.440806 4.256126 19 C 4.957447 5.381494 4.957389 3.275548 3.806642 20 H 5.380087 5.452729 5.380086 2.946298 3.238672 21 H 5.846416 6.413464 5.846336 4.348081 4.797983 22 O 4.043555 5.180641 4.657548 2.979901 3.512089 23 O 4.657673 4.635707 4.043521 3.455465 4.263296 11 12 13 14 15 11 C 0.000000 12 H 1.086647 0.000000 13 H 2.179252 2.500698 0.000000 14 H 3.338097 4.295963 4.775837 0.000000 15 C 2.489772 3.338054 2.178263 3.488003 0.000000 16 H 3.440800 4.256104 2.499449 4.194704 1.097066 17 C 2.877404 3.887541 3.488007 2.178261 1.553937 18 H 3.875591 4.917859 4.194655 2.499463 2.212675 19 C 3.275592 3.806712 3.879630 3.879524 2.306271 20 H 2.946382 3.238816 3.989383 3.989186 2.900746 21 H 4.348112 4.798036 4.760969 4.760894 3.160860 22 O 3.455604 4.263462 4.312597 2.770861 2.363076 23 O 2.979791 3.511968 2.770871 4.312517 1.425097 16 17 18 19 20 16 H 0.000000 17 C 2.212672 0.000000 18 H 2.376140 1.097065 0.000000 19 C 3.104048 2.306260 3.104079 0.000000 20 H 3.863738 2.900709 3.863726 1.099955 0.000000 21 H 3.735053 3.160865 3.735117 1.096820 1.799588 22 O 3.097383 1.425096 2.039777 1.413246 2.073581 23 O 2.039791 2.363081 3.097456 1.413248 2.073575 21 22 23 21 H 0.000000 22 O 2.049428 0.000000 23 O 2.049439 2.286604 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 2.033600 -0.778131 -0.571637 2 6 0 0.730872 -1.294661 0.108022 3 6 0 0.730933 1.294672 0.107858 4 6 0 2.033611 0.777995 -0.571782 5 1 0 2.901093 -1.169629 -0.031942 6 1 0 2.093119 -1.168520 -1.595555 7 1 0 2.901156 1.169585 -0.032239 8 1 0 2.093049 1.168192 -1.595779 9 6 0 0.633692 -0.669289 1.480156 10 1 0 0.569998 -1.277298 2.378527 11 6 0 0.633733 0.669481 1.480072 12 1 0 0.570074 1.277607 2.378366 13 1 0 0.712230 2.387927 0.142192 14 1 0 0.712117 -2.387910 0.142498 15 6 0 -0.440899 0.776945 -0.763270 16 1 0 -0.349319 1.188006 -1.776283 17 6 0 -0.440903 -0.776993 -0.763213 18 1 0 -0.349252 -1.188133 -1.776186 19 6 0 -2.342060 0.000004 0.285937 20 1 0 -2.233853 -0.000008 1.380556 21 1 0 -3.404597 0.000024 0.013854 22 8 0 -1.728231 -1.143302 -0.273822 23 8 0 -1.728179 1.143302 -0.273787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400954 1.1622048 1.0594410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9024331920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000433 -0.000003 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707267 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059089 -0.000033525 0.000040891 2 6 -0.000077620 0.000026524 -0.000000068 3 6 -0.000076476 -0.000026091 -0.000001571 4 6 0.000059092 0.000033368 0.000039815 5 1 0.000006581 0.000022908 -0.000016931 6 1 -0.000009673 0.000025775 0.000014009 7 1 0.000007001 -0.000023075 -0.000015954 8 1 -0.000010347 -0.000025248 0.000014283 9 6 0.000024410 -0.000095461 0.000004154 10 1 0.000011880 0.000044461 -0.000011745 11 6 0.000023133 0.000096074 0.000004540 12 1 0.000012007 -0.000044700 -0.000011673 13 1 0.000004553 0.000022500 -0.000017016 14 1 0.000004401 -0.000022544 -0.000017226 15 6 -0.000024305 0.000052007 -0.000166401 16 1 0.000001992 0.000042512 0.000022220 17 6 -0.000023505 -0.000052606 -0.000168084 18 1 0.000002076 -0.000042922 0.000021762 19 6 0.000416455 -0.000000139 0.000185666 20 1 -0.000073616 0.000000201 -0.000135264 21 1 -0.000082029 -0.000000328 -0.000078298 22 8 -0.000128258 0.000130875 0.000147452 23 8 -0.000126841 -0.000130567 0.000145439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416455 RMS 0.000083083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133304 RMS 0.000032513 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-06 DEPred=-5.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4657D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00724 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08480 0.08780 0.09214 0.10140 0.10356 Eigenvalues --- 0.11746 0.12151 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21822 0.23894 0.24229 Eigenvalues --- 0.25538 0.25939 0.27244 0.28068 0.28839 Eigenvalues --- 0.29994 0.32697 0.32905 0.33024 0.33086 Eigenvalues --- 0.33194 0.33202 0.33362 0.33381 0.33874 Eigenvalues --- 0.34485 0.35558 0.35917 0.36216 0.37131 Eigenvalues --- 0.39079 0.39416 0.52163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.37204576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39493 -0.35491 -0.06336 0.02334 Iteration 1 RMS(Cart)= 0.00121218 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R2 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R3 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R4 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R5 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R6 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R7 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R8 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R9 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R10 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R11 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R12 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R15 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R16 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R18 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R19 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R20 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R21 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R22 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R23 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R24 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R25 2.67065 0.00013 0.00035 0.00008 0.00043 2.67109 A1 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A2 1.90631 -0.00001 0.00000 -0.00008 -0.00007 1.90623 A3 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91179 A4 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A5 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A6 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A7 1.88893 0.00001 0.00023 0.00015 0.00039 1.88932 A8 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A9 1.85086 0.00002 0.00010 0.00017 0.00027 1.85112 A10 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A11 1.90047 -0.00003 -0.00030 -0.00032 -0.00061 1.89985 A12 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A13 1.88895 0.00001 0.00022 0.00014 0.00036 1.88932 A14 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A15 1.85086 0.00002 0.00011 0.00017 0.00028 1.85113 A16 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A17 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 A18 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A19 1.90889 0.00000 0.00006 -0.00001 0.00006 1.90895 A20 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A21 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A22 1.90633 -0.00001 -0.00001 -0.00009 -0.00010 1.90623 A23 1.91189 -0.00001 0.00017 -0.00025 -0.00009 1.91180 A24 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A26 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A27 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A30 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A31 1.90801 0.00003 0.00047 0.00003 0.00049 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98691 -0.00007 -0.00070 -0.00046 -0.00116 1.98574 A34 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A35 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A36 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A39 1.98694 -0.00007 -0.00070 -0.00047 -0.00117 1.98576 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A41 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.92001 0.00009 0.00092 0.00018 0.00109 1.92111 A44 1.92989 -0.00004 -0.00012 -0.00060 -0.00072 1.92917 A45 1.92987 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A46 1.89919 0.00002 -0.00041 0.00048 0.00008 1.89927 A47 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A48 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A49 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 A50 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 D1 -0.95505 0.00001 0.00029 0.00005 0.00033 -0.95472 D2 -3.12023 -0.00001 0.00007 -0.00022 -0.00015 -3.12038 D3 1.08181 -0.00001 0.00010 -0.00016 -0.00006 1.08175 D4 1.16768 0.00002 0.00018 0.00034 0.00052 1.16820 D5 -0.99750 0.00001 -0.00004 0.00007 0.00003 -0.99747 D6 -3.07865 0.00000 0.00000 0.00013 0.00013 -3.07852 D7 -3.07838 0.00000 0.00007 0.00001 0.00007 -3.07830 D8 1.03963 -0.00002 -0.00015 -0.00026 -0.00041 1.03922 D9 -1.04152 -0.00002 -0.00011 -0.00020 -0.00031 -1.04183 D10 0.00006 0.00000 -0.00003 -0.00002 -0.00006 0.00000 D11 2.10434 0.00000 -0.00008 0.00004 -0.00004 2.10430 D12 -2.10962 0.00000 -0.00032 0.00019 -0.00013 -2.10975 D13 -2.10419 0.00000 0.00000 -0.00010 -0.00010 -2.10429 D14 0.00009 0.00000 -0.00005 -0.00004 -0.00009 0.00000 D15 2.06932 0.00000 -0.00029 0.00011 -0.00018 2.06914 D16 2.10976 0.00000 0.00024 -0.00025 0.00000 2.10976 D17 -2.06914 0.00000 0.00019 -0.00018 0.00001 -2.06913 D18 0.00008 0.00000 -0.00005 -0.00003 -0.00008 0.00000 D19 -2.13333 0.00000 -0.00032 -0.00064 -0.00096 -2.13429 D20 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D21 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D22 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D23 2.14533 -0.00002 -0.00041 -0.00075 -0.00115 2.14417 D24 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D25 -1.08363 0.00001 0.00007 0.00014 0.00020 -1.08342 D26 1.06429 0.00000 0.00066 -0.00028 0.00038 1.06467 D27 -3.12666 0.00001 0.00057 0.00018 0.00075 -3.12590 D28 0.94546 0.00002 0.00024 0.00025 0.00049 0.94595 D29 3.09337 0.00001 0.00084 -0.00017 0.00067 3.09404 D30 -1.09757 0.00002 0.00075 0.00029 0.00104 -1.09653 D31 3.10387 0.00001 0.00007 0.00013 0.00020 3.10406 D32 -1.03140 0.00000 0.00066 -0.00028 0.00038 -1.03103 D33 1.06084 0.00000 0.00057 0.00018 0.00075 1.06159 D34 0.95497 -0.00001 -0.00024 -0.00001 -0.00025 0.95471 D35 -1.16778 -0.00002 -0.00012 -0.00030 -0.00042 -1.16820 D36 3.07828 0.00000 -0.00001 0.00003 0.00002 3.07830 D37 3.12016 0.00001 -0.00003 0.00025 0.00022 3.12038 D38 0.99741 -0.00001 0.00009 -0.00004 0.00005 0.99746 D39 -1.03971 0.00002 0.00020 0.00029 0.00049 -1.03922 D40 -1.08188 0.00001 -0.00006 0.00019 0.00013 -1.08175 D41 3.07856 0.00000 0.00006 -0.00010 -0.00004 3.07852 D42 1.04144 0.00002 0.00016 0.00023 0.00040 1.04183 D43 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D44 2.13334 0.00000 0.00031 0.00063 0.00094 2.13428 D45 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D46 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D47 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D48 -2.14531 0.00002 0.00041 0.00074 0.00115 -2.14417 D49 -1.06437 0.00000 -0.00064 0.00030 -0.00034 -1.06471 D50 1.08356 -0.00001 -0.00005 -0.00011 -0.00016 1.08339 D51 3.12657 -0.00001 -0.00055 -0.00015 -0.00071 3.12586 D52 -3.09346 -0.00001 -0.00081 0.00020 -0.00061 -3.09408 D53 -0.94554 -0.00002 -0.00022 -0.00022 -0.00044 -0.94598 D54 1.09747 -0.00002 -0.00072 -0.00026 -0.00098 1.09649 D55 1.03132 0.00000 -0.00064 0.00031 -0.00033 1.03100 D56 -3.10394 -0.00001 -0.00004 -0.00011 -0.00015 -3.10409 D57 -1.06093 0.00000 -0.00055 -0.00015 -0.00069 -1.06162 D58 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D59 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D60 -3.14153 0.00000 0.00003 0.00058 0.00060 -3.14093 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D63 -2.11983 -0.00002 -0.00071 0.00015 -0.00056 -2.12039 D64 2.13905 -0.00006 -0.00092 -0.00045 -0.00136 2.13768 D65 2.11997 0.00002 0.00068 -0.00019 0.00049 2.12045 D66 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D67 -2.02423 -0.00004 -0.00022 -0.00062 -0.00084 -2.02508 D68 -2.13889 0.00006 0.00088 0.00040 0.00128 -2.13761 D69 2.02440 0.00004 0.00019 0.00057 0.00075 2.02515 D70 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00004 D71 -1.85951 -0.00002 -0.00092 -0.00201 -0.00294 -1.86245 D72 2.31095 -0.00003 -0.00109 -0.00217 -0.00326 2.30769 D73 0.22981 -0.00003 -0.00148 -0.00208 -0.00356 0.22625 D74 1.85937 0.00002 0.00095 0.00206 0.00301 1.86238 D75 -0.22996 0.00003 0.00151 0.00213 0.00364 -0.22632 D76 -2.31110 0.00003 0.00112 0.00221 0.00334 -2.30776 D77 -1.72964 0.00003 -0.00241 -0.00259 -0.00499 -1.73463 D78 2.44290 -0.00007 -0.00320 -0.00274 -0.00595 2.43696 D79 0.38401 -0.00007 -0.00255 -0.00363 -0.00618 0.37783 D80 1.72971 -0.00003 0.00239 0.00257 0.00496 1.73467 D81 -2.44283 0.00007 0.00319 0.00272 0.00591 -2.43692 D82 -0.38395 0.00007 0.00254 0.00361 0.00615 -0.37780 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008268 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-1.506750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038907 0.778065 -0.556955 2 6 0 -0.732819 1.294636 0.115756 3 6 0 -0.732819 -1.294650 0.115523 4 6 0 -2.038905 -0.777960 -0.557099 5 1 0 -2.903564 1.169730 -0.012766 6 1 0 -2.103853 1.168698 -1.580468 7 1 0 -2.903562 -1.169729 -0.012984 8 1 0 -2.103848 -1.168406 -1.580684 9 6 0 -0.627660 0.669268 1.487189 10 1 0 -0.558226 1.277390 2.385028 11 6 0 -0.627663 -0.669529 1.487068 12 1 0 -0.558230 -1.277812 2.384799 13 1 0 -0.713915 -2.387944 0.149517 14 1 0 -0.713919 2.387924 0.149946 15 6 0 0.434762 -0.776949 -0.761488 16 1 0 0.338667 -1.187897 -1.774146 17 6 0 0.434751 0.777094 -0.761365 18 1 0 0.338616 1.188205 -1.773952 19 6 0 2.342960 0.000012 0.276967 20 1 0 2.244031 -0.000053 1.372335 21 1 0 3.402832 0.000029 -0.005254 22 8 0 1.723642 1.143613 -0.276689 23 8 0 1.723638 -1.143529 -0.276814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557322 0.000000 3 C 2.540519 2.589286 0.000000 4 C 1.556025 2.540522 1.557321 0.000000 5 H 1.094155 2.178131 3.286604 2.199417 0.000000 6 H 1.097448 2.184668 3.290016 2.200224 1.759894 7 H 2.199417 3.286608 2.178129 1.094155 2.339459 8 H 2.200223 3.290016 2.184669 1.097448 2.926566 9 C 2.486359 1.510950 2.397812 2.874925 2.771293 10 H 3.331217 2.276043 3.434607 3.882394 3.355834 11 C 2.874921 2.397811 1.510950 2.486359 3.288177 12 H 3.882390 3.434607 2.276044 3.331218 4.152033 13 H 3.504043 3.682783 1.093986 2.201579 4.180663 14 H 2.201579 1.093986 3.682783 3.504044 2.510979 15 C 2.928983 2.534614 1.549326 2.482097 3.936314 16 H 3.316537 3.298906 2.174932 2.702240 4.378690 17 C 2.482089 1.549326 2.534616 2.928975 3.443677 18 H 2.702205 2.174925 3.298888 3.316496 3.689695 19 C 4.527863 3.341026 3.341052 4.527874 5.383140 20 H 4.761427 3.480926 3.480976 4.761449 5.457530 21 H 5.524694 4.335235 4.335250 5.524700 6.413961 22 O 3.790640 2.492193 3.483269 4.234127 4.634801 23 O 4.234117 3.483238 2.492178 3.790638 5.179951 6 7 8 9 10 6 H 0.000000 7 H 2.926565 0.000000 8 H 2.337104 1.759894 0.000000 9 C 3.440799 3.288185 3.868852 0.000000 10 H 4.257457 4.152043 4.908944 1.086623 0.000000 11 C 3.868850 2.771295 3.440800 1.338798 2.145145 12 H 4.908942 3.355835 4.257459 2.145145 2.555203 13 H 4.192193 2.510978 2.532347 3.338166 4.296094 14 H 2.532343 4.180667 4.192191 2.179320 2.500623 15 C 3.301642 3.443682 2.696083 2.876949 3.886759 16 H 3.399553 3.689725 2.450243 3.875455 4.917396 17 C 2.696070 3.936309 3.301626 2.489245 3.337078 18 H 2.450198 4.378650 3.399499 3.440643 4.255513 19 C 4.958834 5.383155 4.958847 3.276755 3.806901 20 H 5.384155 5.457561 5.384183 2.950897 3.241921 21 H 5.845569 6.413970 5.845575 4.349729 4.799488 22 O 4.043537 5.179972 4.657844 2.977397 3.508498 23 O 4.657854 4.634790 4.043557 3.453483 4.260652 11 12 13 14 15 11 C 0.000000 12 H 1.086623 0.000000 13 H 2.179320 2.500623 0.000000 14 H 3.338167 4.296094 4.775868 0.000000 15 C 2.489236 3.337067 2.178232 3.488066 0.000000 16 H 3.440642 4.255505 2.499704 4.194826 1.097081 17 C 2.876960 3.886772 3.488067 2.178234 1.554043 18 H 3.875452 4.917396 4.194806 2.499708 2.212726 19 C 3.276771 3.806926 3.881116 3.881078 2.307222 20 H 2.950930 3.241977 3.993339 3.993262 2.903485 21 H 4.349739 4.799505 4.761721 4.761698 3.159909 22 O 3.453543 4.260723 4.312219 2.769844 2.363218 23 O 2.977344 3.508438 2.769837 4.312189 1.424954 16 17 18 19 20 16 H 0.000000 17 C 2.212724 0.000000 18 H 2.376102 1.097081 0.000000 19 C 3.104091 2.307217 3.104105 0.000000 20 H 3.865453 2.903469 3.865448 1.099827 0.000000 21 H 3.732192 3.159912 3.732222 1.096804 1.800159 22 O 3.097817 1.424952 2.040119 1.413475 2.073176 23 O 2.040126 2.363222 3.097853 1.413477 2.073171 21 22 23 21 H 0.000000 22 O 2.049668 0.000000 23 O 2.049674 2.287142 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 2.034082 -0.778045 -0.570897 2 6 0 0.731199 -1.294641 0.107982 3 6 0 0.731225 1.294645 0.107893 4 6 0 2.034096 0.777980 -0.570953 5 1 0 2.901310 -1.169750 -0.030843 6 1 0 2.094162 -1.168622 -1.594729 7 1 0 2.901332 1.169709 -0.030930 8 1 0 2.094181 1.168482 -1.594814 9 6 0 0.632561 -0.669349 1.479933 10 1 0 0.567385 -1.277521 2.378058 11 6 0 0.632577 0.669449 1.479887 12 1 0 0.567415 1.277682 2.377971 13 1 0 0.712494 2.387938 0.142037 14 1 0 0.712450 -2.387931 0.142199 15 6 0 -0.440514 0.777005 -0.763592 16 1 0 -0.349226 1.188009 -1.776671 17 6 0 -0.440519 -0.777038 -0.763556 18 1 0 -0.349198 -1.188093 -1.776611 19 6 0 -2.343766 0.000006 0.283871 20 1 0 -2.239636 0.000008 1.378757 21 1 0 -3.404967 0.000015 0.006687 22 8 0 -1.727098 -1.143571 -0.272784 23 8 0 -1.727070 1.143571 -0.272781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404776 1.1623269 1.0593458 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9087676948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000233 -0.000003 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019308 0.000026244 0.000028157 2 6 -0.000011009 0.000040919 -0.000101007 3 6 -0.000010521 -0.000040708 -0.000100862 4 6 -0.000019313 -0.000025992 0.000027873 5 1 0.000014884 -0.000007271 -0.000019029 6 1 -0.000003149 -0.000002574 0.000007249 7 1 0.000014781 0.000007296 -0.000019099 8 1 -0.000002970 0.000002527 0.000007338 9 6 0.000014615 -0.000121619 0.000036513 10 1 0.000004121 0.000033620 0.000013984 11 6 0.000014383 0.000121510 0.000036729 12 1 0.000004152 -0.000033625 0.000013876 13 1 0.000002914 0.000043079 0.000003996 14 1 0.000003075 -0.000043069 0.000003920 15 6 -0.000045354 0.000166443 -0.000032525 16 1 -0.000001577 0.000024626 0.000025846 17 6 -0.000045118 -0.000166914 -0.000033168 18 1 -0.000001481 -0.000024941 0.000025643 19 6 -0.000025760 -0.000000614 -0.000002534 20 1 0.000026959 0.000000290 -0.000056562 21 1 -0.000044506 -0.000000080 -0.000008096 22 8 0.000064835 0.000093021 0.000071559 23 8 0.000065348 -0.000092166 0.000070200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166914 RMS 0.000050335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110638 RMS 0.000021232 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1301D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08792 0.09269 0.10145 0.10585 Eigenvalues --- 0.11747 0.12149 0.12700 0.15076 0.16000 Eigenvalues --- 0.16846 0.18526 0.21788 0.24090 0.24228 Eigenvalues --- 0.25538 0.25925 0.27385 0.28068 0.28676 Eigenvalues --- 0.30308 0.32830 0.32905 0.33024 0.33153 Eigenvalues --- 0.33195 0.33213 0.33380 0.33386 0.33900 Eigenvalues --- 0.34220 0.35735 0.35930 0.36216 0.37027 Eigenvalues --- 0.39092 0.39540 0.52348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55954962D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34967 -0.40242 0.03993 0.01283 -0.00001 Iteration 1 RMS(Cart)= 0.00071965 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R3 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R4 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R5 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R23 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R24 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R25 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 A1 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A2 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A3 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A4 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A5 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A6 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A7 1.88932 0.00001 0.00010 0.00008 0.00018 1.88949 A8 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A9 1.85112 0.00002 0.00010 0.00016 0.00026 1.85138 A10 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A11 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A14 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A15 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A16 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A17 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A18 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A21 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A22 1.90623 0.00001 -0.00004 0.00011 0.00008 1.90631 A23 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 A25 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A26 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A27 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A30 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A31 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98574 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A39 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98533 A40 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A44 1.92917 0.00000 -0.00026 0.00016 -0.00009 1.92907 A45 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A49 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 -0.95472 -0.00001 0.00006 -0.00004 0.00002 -0.95470 D2 -3.12038 -0.00001 -0.00007 0.00002 -0.00005 -3.12043 D3 1.08175 -0.00002 -0.00004 -0.00010 -0.00015 1.08160 D4 1.16820 0.00000 0.00015 -0.00005 0.00010 1.16829 D5 -0.99747 0.00000 0.00002 0.00001 0.00003 -0.99744 D6 -3.07852 -0.00001 0.00004 -0.00011 -0.00007 -3.07859 D7 -3.07830 0.00000 -0.00002 0.00005 0.00004 -3.07827 D8 1.03922 0.00000 -0.00014 0.00011 -0.00003 1.03919 D9 -1.04183 -0.00001 -0.00012 -0.00001 -0.00013 -1.04196 D10 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D11 2.10430 0.00001 0.00000 0.00009 0.00009 2.10438 D12 -2.10975 0.00001 -0.00002 0.00001 -0.00001 -2.10976 D13 -2.10429 -0.00001 -0.00003 -0.00009 -0.00012 -2.10441 D14 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D15 2.06914 0.00000 -0.00004 -0.00008 -0.00012 2.06902 D16 2.10976 -0.00001 -0.00001 -0.00001 -0.00003 2.10973 D17 -2.06913 0.00000 0.00000 0.00008 0.00007 -2.06906 D18 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D19 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D20 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D21 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D22 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D23 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D24 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D25 -1.08342 0.00000 0.00007 0.00006 0.00013 -1.08330 D26 1.06467 -0.00001 0.00011 -0.00003 0.00007 1.06475 D27 -3.12590 -0.00002 0.00019 -0.00014 0.00005 -3.12585 D28 0.94595 0.00002 0.00015 0.00016 0.00031 0.94625 D29 3.09404 0.00001 0.00019 0.00007 0.00025 3.09429 D30 -1.09653 0.00000 0.00027 -0.00004 0.00022 -1.09631 D31 3.10406 0.00000 0.00005 -0.00006 -0.00001 3.10406 D32 -1.03103 -0.00001 0.00009 -0.00015 -0.00006 -1.03109 D33 1.06159 -0.00002 0.00018 -0.00026 -0.00009 1.06150 D34 0.95471 0.00001 -0.00004 0.00004 0.00000 0.95471 D35 -1.16820 0.00000 -0.00013 0.00005 -0.00007 -1.16827 D36 3.07830 0.00000 0.00004 -0.00005 -0.00001 3.07828 D37 3.12038 0.00001 0.00008 -0.00002 0.00006 3.12044 D38 0.99746 0.00000 0.00000 -0.00001 -0.00001 0.99746 D39 -1.03922 0.00000 0.00016 -0.00011 0.00005 -1.03917 D40 -1.08175 0.00002 0.00006 0.00010 0.00016 -1.08159 D41 3.07852 0.00001 -0.00002 0.00011 0.00009 3.07861 D42 1.04183 0.00001 0.00014 0.00001 0.00015 1.04198 D43 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D44 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D45 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D46 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D47 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D48 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14369 D49 -1.06471 0.00001 -0.00009 0.00004 -0.00005 -1.06476 D50 1.08339 0.00000 -0.00005 -0.00005 -0.00011 1.08329 D51 3.12586 0.00002 -0.00017 0.00015 -0.00002 3.12584 D52 -3.09408 -0.00001 -0.00017 -0.00005 -0.00022 -3.09430 D53 -0.94598 -0.00002 -0.00013 -0.00015 -0.00028 -0.94626 D54 1.09649 0.00000 -0.00025 0.00006 -0.00020 1.09630 D55 1.03100 0.00001 -0.00008 0.00016 0.00008 1.03108 D56 -3.10409 0.00000 -0.00004 0.00007 0.00003 -3.10406 D57 -1.06162 0.00002 -0.00016 0.00027 0.00011 -1.06151 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D60 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D63 -2.12039 0.00000 -0.00015 0.00005 -0.00010 -2.12050 D64 2.13768 -0.00001 -0.00037 0.00001 -0.00037 2.13731 D65 2.12045 0.00000 0.00013 -0.00007 0.00006 2.12052 D66 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D67 -2.02508 -0.00001 -0.00023 -0.00005 -0.00029 -2.02536 D68 -2.13761 0.00001 0.00035 -0.00003 0.00032 -2.13729 D69 2.02515 0.00001 0.00021 0.00003 0.00023 2.02539 D70 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 D71 -1.86245 -0.00002 -0.00083 -0.00090 -0.00172 -1.86417 D72 2.30769 -0.00001 -0.00090 -0.00079 -0.00169 2.30600 D73 0.22625 -0.00001 -0.00098 -0.00078 -0.00176 0.22449 D74 1.86238 0.00002 0.00085 0.00092 0.00177 1.86415 D75 -0.22632 0.00001 0.00100 0.00081 0.00181 -0.22452 D76 -2.30776 0.00001 0.00092 0.00082 0.00174 -2.30602 D77 -1.73463 -0.00003 -0.00126 -0.00186 -0.00313 -1.73776 D78 2.43696 -0.00001 -0.00161 -0.00147 -0.00308 2.43388 D79 0.37783 -0.00001 -0.00170 -0.00127 -0.00297 0.37485 D80 1.73467 0.00003 0.00125 0.00185 0.00310 1.73777 D81 -2.43692 0.00001 0.00160 0.00146 0.00306 -2.43387 D82 -0.37780 0.00000 0.00169 0.00126 0.00295 -0.37484 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005542 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.119070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039148 0.778038 -0.557170 2 6 0 -0.733179 1.294551 0.115694 3 6 0 -0.733169 -1.294560 0.115464 4 6 0 -2.039146 -0.777941 -0.557301 5 1 0 -2.903909 1.169739 -0.013208 6 1 0 -2.103948 1.168664 -1.580697 7 1 0 -2.903896 -1.169734 -0.013389 8 1 0 -2.103962 -1.168394 -1.580892 9 6 0 -0.627972 0.669249 1.487232 10 1 0 -0.558330 1.277559 2.384960 11 6 0 -0.627966 -0.669500 1.487113 12 1 0 -0.558318 -1.277968 2.384733 13 1 0 -0.714198 -2.387811 0.149430 14 1 0 -0.714221 2.387796 0.149853 15 6 0 0.434768 -0.776825 -0.761041 16 1 0 0.339179 -1.187639 -1.773774 17 6 0 0.434760 0.776981 -0.760907 18 1 0 0.339155 1.187970 -1.773567 19 6 0 2.343491 0.000002 0.276914 20 1 0 2.246964 -0.000086 1.372413 21 1 0 3.402666 0.000028 -0.007741 22 8 0 1.723192 1.143868 -0.275240 23 8 0 1.723197 -1.143783 -0.275418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540410 2.589111 0.000000 4 C 1.555979 2.540412 1.557268 0.000000 5 H 1.094137 2.178133 3.286554 2.199388 0.000000 6 H 1.097449 2.184628 3.289904 2.200184 1.759819 7 H 2.199388 3.286545 2.178128 1.094137 2.339473 8 H 2.200184 3.289917 2.184632 1.097449 2.926502 9 C 2.486530 1.511021 2.397782 2.875045 2.771587 10 H 3.331437 2.276055 3.434673 3.882627 3.356274 11 C 2.875047 2.397781 1.511022 2.486527 3.288416 12 H 3.882630 3.434672 2.276056 3.331433 4.152492 13 H 3.503909 3.682565 1.093943 2.201508 4.180603 14 H 2.201507 1.093943 3.682565 3.503909 2.510973 15 C 2.929065 2.534435 1.549318 2.482289 3.936385 16 H 3.316693 3.298683 2.174990 2.702608 4.378863 17 C 2.482283 1.549319 2.534436 2.929069 3.443838 18 H 2.702590 2.174987 3.298677 3.316689 3.690077 19 C 4.528638 3.341818 3.341824 4.528644 5.384019 20 H 4.764402 3.483774 3.483787 4.764409 5.460762 21 H 5.524537 4.335463 4.335465 5.524542 6.414136 22 O 3.790583 2.491845 3.483143 4.234157 4.634586 23 O 4.234150 3.483134 2.491837 3.790583 5.179889 6 7 8 9 10 6 H 0.000000 7 H 2.926513 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288396 3.868962 0.000000 10 H 4.257609 4.152469 4.909140 1.086650 0.000000 11 C 3.868957 2.771569 3.440947 1.338749 2.145231 12 H 4.909136 3.356254 4.257606 2.145231 2.555527 13 H 4.192047 2.510975 2.532278 3.338078 4.296141 14 H 2.532277 4.180592 4.192058 2.179318 2.500527 15 C 3.301794 3.443840 2.696411 2.876678 3.886394 16 H 3.399752 3.690096 2.450819 3.875251 4.917092 17 C 2.696388 3.936382 3.301813 2.489002 3.336658 18 H 2.450781 4.378856 3.399765 3.440525 4.255215 19 C 4.959456 5.384016 4.959479 3.277553 3.807437 20 H 5.386768 5.460758 5.386791 2.954056 3.244580 21 H 5.844886 6.414132 5.844909 4.350729 4.800686 22 O 4.043740 5.179890 4.658153 2.976498 3.507118 23 O 4.658133 4.634579 4.043763 3.452827 4.259797 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500526 0.000000 14 H 3.338077 4.296141 4.775607 0.000000 15 C 2.488999 3.336654 2.178154 3.487797 0.000000 16 H 3.440526 4.255213 2.499746 4.194488 1.097057 17 C 2.876679 3.886396 3.487797 2.178156 1.553806 18 H 3.875248 4.917090 4.194482 2.499745 2.212413 19 C 3.277556 3.807441 3.881671 3.881663 2.307387 20 H 2.954064 3.244593 3.995673 3.995654 2.904997 21 H 4.350729 4.800687 4.761832 4.761830 3.159016 22 O 3.452844 4.259816 4.312072 2.769303 2.363282 23 O 2.976479 3.507096 2.769295 4.312066 1.424970 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097056 0.000000 19 C 3.103720 2.307385 3.103724 0.000000 20 H 3.866318 2.904991 3.866316 1.099744 0.000000 21 H 3.730198 3.159016 3.730207 1.096758 1.800131 22 O 3.097906 1.424969 2.040217 1.413533 2.073096 23 O 2.040220 2.363283 3.097918 1.413534 2.073095 21 22 23 21 H 0.000000 22 O 2.049526 0.000000 23 O 2.049529 2.287651 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 2.034365 -0.778000 -0.570702 2 6 0 0.731371 -1.294555 0.107875 3 6 0 0.731379 1.294556 0.107841 4 6 0 2.034373 0.777979 -0.570714 5 1 0 2.901513 -1.169748 -0.030587 6 1 0 2.094649 -1.168548 -1.594534 7 1 0 2.901516 1.169725 -0.030589 8 1 0 2.094680 1.168510 -1.594551 9 6 0 0.632216 -0.669357 1.479910 10 1 0 0.566528 -1.277734 2.377890 11 6 0 0.632219 0.669392 1.479893 12 1 0 0.566534 1.277793 2.377858 13 1 0 0.712566 2.387804 0.141974 14 1 0 0.712556 -2.387803 0.142033 15 6 0 -0.440414 0.776896 -0.763546 16 1 0 -0.349288 1.187786 -1.776659 17 6 0 -0.440417 -0.776910 -0.763530 18 1 0 -0.349281 -1.187823 -1.776633 19 6 0 -2.344549 0.000003 0.282754 20 1 0 -2.243193 0.000006 1.377818 21 1 0 -3.404968 0.000006 0.002772 22 8 0 -1.726698 -1.143825 -0.272215 23 8 0 -1.726687 1.143826 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622976 1.0592407 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066345951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000088 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011603 0.000031858 0.000011041 2 6 0.000002272 0.000024183 -0.000058904 3 6 0.000002287 -0.000024102 -0.000058329 4 6 -0.000011694 -0.000031600 0.000011158 5 1 0.000009826 -0.000003205 -0.000003482 6 1 0.000002941 -0.000002714 0.000004454 7 1 0.000009625 0.000003228 -0.000003749 8 1 0.000003252 0.000002562 0.000004455 9 6 0.000001241 -0.000043768 0.000021197 10 1 0.000001165 0.000010975 0.000005494 11 6 0.000001200 0.000043516 0.000021172 12 1 0.000001155 -0.000010962 0.000005463 13 1 0.000002284 0.000015190 0.000005301 14 1 0.000002427 -0.000015200 0.000005300 15 6 -0.000055614 0.000081943 -0.000014112 16 1 -0.000008396 0.000006787 0.000005132 17 6 -0.000055896 -0.000081980 -0.000014299 18 1 -0.000008350 -0.000006940 0.000005026 19 6 -0.000004737 -0.000000481 -0.000061394 20 1 0.000010182 0.000000084 -0.000002655 21 1 0.000015885 -0.000000070 0.000024635 22 8 0.000045113 -0.000011591 0.000043794 23 8 0.000045435 0.000012289 0.000043303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081980 RMS 0.000026842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066582 RMS 0.000011582 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.02D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05011 0.05547 0.06535 0.06874 Eigenvalues --- 0.07562 0.07568 0.07741 0.07960 0.08391 Eigenvalues --- 0.08445 0.08785 0.09667 0.10147 0.10452 Eigenvalues --- 0.11750 0.12152 0.12471 0.14618 0.16000 Eigenvalues --- 0.16845 0.18528 0.20200 0.24228 0.24777 Eigenvalues --- 0.25538 0.25807 0.27421 0.28068 0.28583 Eigenvalues --- 0.30133 0.32890 0.32905 0.33024 0.33195 Eigenvalues --- 0.33196 0.33229 0.33340 0.33381 0.33903 Eigenvalues --- 0.34493 0.35079 0.35938 0.36216 0.36342 Eigenvalues --- 0.39097 0.39352 0.51260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17020420D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12633 -0.02783 -0.18718 0.08289 0.00579 Iteration 1 RMS(Cart)= 0.00014432 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R3 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R4 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R8 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R9 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R10 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R23 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R24 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R25 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 A1 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A2 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A3 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A4 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A5 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A6 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A7 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A8 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A9 1.85138 0.00000 0.00007 0.00001 0.00008 1.85146 A10 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A11 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A14 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A15 1.85139 0.00000 0.00007 0.00000 0.00007 1.85147 A16 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A17 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A18 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A21 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A22 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A23 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A24 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A26 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A27 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98533 0.00000 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A44 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A45 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 D1 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D2 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D3 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08151 D4 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D5 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D6 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D7 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D8 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D9 -1.04196 0.00000 -0.00004 -0.00002 -0.00006 -1.04202 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 2.10438 0.00000 0.00004 -0.00003 0.00002 2.10440 D12 -2.10976 0.00000 0.00004 0.00001 0.00005 -2.10972 D13 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10442 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 2.06902 0.00000 -0.00001 0.00004 0.00004 2.06906 D16 2.10973 0.00000 -0.00003 0.00000 -0.00003 2.10970 D17 -2.06906 0.00000 0.00001 -0.00003 -0.00002 -2.06908 D18 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D20 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D21 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D22 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12539 D23 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D24 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D25 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D26 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D27 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D28 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D29 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09431 D30 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D31 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D32 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D33 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D34 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D35 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D36 3.07828 0.00000 0.00004 -0.00004 0.00000 3.07829 D37 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D38 0.99746 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03920 D40 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D41 3.07861 0.00000 0.00000 0.00006 0.00006 3.07867 D42 1.04198 0.00000 0.00004 0.00002 0.00005 1.04203 D43 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D44 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D45 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12538 D46 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D47 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D48 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D49 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D50 1.08329 0.00000 -0.00002 -0.00002 -0.00004 1.08325 D51 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D52 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D53 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D54 1.09630 0.00000 0.00004 -0.00005 -0.00001 1.09629 D55 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D56 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D57 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D60 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D64 2.13731 0.00000 0.00003 -0.00011 -0.00007 2.13724 D65 2.12052 0.00000 -0.00004 0.00000 -0.00004 2.12048 D66 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D67 -2.02536 0.00000 0.00000 -0.00011 -0.00011 -2.02547 D68 -2.13729 0.00000 -0.00004 0.00010 0.00006 -2.13724 D69 2.02539 0.00000 -0.00001 0.00010 0.00009 2.02548 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D72 2.30600 -0.00001 -0.00028 -0.00010 -0.00039 2.30562 D73 0.22449 0.00000 -0.00024 -0.00015 -0.00040 0.22409 D74 1.86415 0.00001 0.00030 0.00015 0.00045 1.86460 D75 -0.22452 0.00000 0.00025 0.00016 0.00041 -0.22410 D76 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 D77 -1.73776 0.00000 -0.00029 -0.00028 -0.00058 -1.73834 D78 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D79 0.37485 -0.00001 -0.00042 -0.00027 -0.00070 0.37416 D80 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D81 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 D82 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.952618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,9) 1.511 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.511 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3387 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,23) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,22) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.0997 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0968 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.224 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.5382 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.98 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8462 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.2599 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0765 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.5826 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8346 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.2596 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.0691 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0769 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8344 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3727 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.98 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8462 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2237 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.5386 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8329 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4404 -DE/DX = 0.0 ! ! A27 A(10,9,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4405 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(9,11,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3557 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,23) 113.7503 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,23) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,23) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3554 -DE/DX = 0.0 ! ! A39 A(2,17,22) 113.7508 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.0783 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5276 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5274 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8077 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.0349 -DE/DX = 0.0 ! ! A49 A(17,22,19) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,19) 108.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7003 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7875 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.9714 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9382 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.1491 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -176.3901 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.3717 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.541 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.7 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5723 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.8804 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5739 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.001 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5462 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.8789 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5483 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.001 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.3 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7488 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.876 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.0752 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 122.8247 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -57.1264 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -62.0683 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 61.0054 -DE/DX = 0.0 ! ! D27 D(1,2,17,22) -179.0983 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 54.2163 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) 177.2899 -DE/DX = 0.0 ! ! D30 D(9,2,17,22) -62.8138 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.8495 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -59.0769 -DE/DX = 0.0 ! ! D33 D(14,2,17,22) 60.8194 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7011 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9371 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.3727 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7882 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.15 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.5402 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.9705 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 176.3913 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 59.7011 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.749 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.2998 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.0751 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.8761 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 57.1266 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -122.8246 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -61.0061 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 62.0677 -DE/DX = 0.0 ! ! D51 D(4,3,15,23) 179.0976 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) -177.2905 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -54.2167 -DE/DX = 0.0 ! ! D54 D(11,3,15,23) 62.8131 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 59.0766 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.8496 -DE/DX = 0.0 ! ! D57 D(13,3,15,23) -60.8198 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0001 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9498 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9498 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0003 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4957 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) 122.459 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0006 -DE/DX = 0.0 ! ! D67 D(16,15,17,22) -116.0447 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) -122.4579 -DE/DX = 0.0 ! ! D69 D(23,15,17,18) 116.0462 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0008 -DE/DX = 0.0 ! ! D71 D(3,15,23,19) -106.8091 -DE/DX = 0.0 ! ! D72 D(16,15,23,19) 132.1241 -DE/DX = 0.0 ! ! D73 D(17,15,23,19) 12.8624 -DE/DX = 0.0 ! ! D74 D(2,17,22,19) 106.8078 -DE/DX = 0.0 ! ! D75 D(15,17,22,19) -12.8638 -DE/DX = 0.0 ! ! D76 D(18,17,22,19) -132.1255 -DE/DX = 0.0 ! ! D77 D(20,19,22,17) -99.5662 -DE/DX = 0.0 ! ! D78 D(21,19,22,17) 139.451 -DE/DX = 0.0 ! ! D79 D(23,19,22,17) 21.4775 -DE/DX = 0.0 ! ! D80 D(20,19,23,15) 99.5669 -DE/DX = 0.0 ! ! D81 D(21,19,23,15) -139.4503 -DE/DX = 0.0 ! ! D82 D(22,19,23,15) -21.4769 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039148 0.778038 -0.557170 2 6 0 -0.733179 1.294551 0.115694 3 6 0 -0.733169 -1.294560 0.115464 4 6 0 -2.039146 -0.777941 -0.557301 5 1 0 -2.903909 1.169739 -0.013208 6 1 0 -2.103948 1.168664 -1.580697 7 1 0 -2.903896 -1.169734 -0.013389 8 1 0 -2.103962 -1.168394 -1.580892 9 6 0 -0.627972 0.669249 1.487232 10 1 0 -0.558330 1.277559 2.384960 11 6 0 -0.627966 -0.669500 1.487113 12 1 0 -0.558318 -1.277968 2.384733 13 1 0 -0.714198 -2.387811 0.149430 14 1 0 -0.714221 2.387796 0.149853 15 6 0 0.434768 -0.776825 -0.761041 16 1 0 0.339179 -1.187639 -1.773774 17 6 0 0.434760 0.776981 -0.760907 18 1 0 0.339155 1.187970 -1.773567 19 6 0 2.343491 0.000002 0.276914 20 1 0 2.246964 -0.000086 1.372413 21 1 0 3.402666 0.000028 -0.007741 22 8 0 1.723192 1.143868 -0.275240 23 8 0 1.723197 -1.143783 -0.275418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540410 2.589111 0.000000 4 C 1.555979 2.540412 1.557268 0.000000 5 H 1.094137 2.178133 3.286554 2.199388 0.000000 6 H 1.097449 2.184628 3.289904 2.200184 1.759819 7 H 2.199388 3.286545 2.178128 1.094137 2.339473 8 H 2.200184 3.289917 2.184632 1.097449 2.926502 9 C 2.486530 1.511021 2.397782 2.875045 2.771587 10 H 3.331437 2.276055 3.434673 3.882627 3.356274 11 C 2.875047 2.397781 1.511022 2.486527 3.288416 12 H 3.882630 3.434672 2.276056 3.331433 4.152492 13 H 3.503909 3.682565 1.093943 2.201508 4.180603 14 H 2.201507 1.093943 3.682565 3.503909 2.510973 15 C 2.929065 2.534435 1.549318 2.482289 3.936385 16 H 3.316693 3.298683 2.174990 2.702608 4.378863 17 C 2.482283 1.549319 2.534436 2.929069 3.443838 18 H 2.702590 2.174987 3.298677 3.316689 3.690077 19 C 4.528638 3.341818 3.341824 4.528644 5.384019 20 H 4.764402 3.483774 3.483787 4.764409 5.460762 21 H 5.524537 4.335463 4.335465 5.524542 6.414136 22 O 3.790583 2.491845 3.483143 4.234157 4.634586 23 O 4.234150 3.483134 2.491837 3.790583 5.179889 6 7 8 9 10 6 H 0.000000 7 H 2.926513 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288396 3.868962 0.000000 10 H 4.257609 4.152469 4.909140 1.086650 0.000000 11 C 3.868957 2.771569 3.440947 1.338749 2.145231 12 H 4.909136 3.356254 4.257606 2.145231 2.555527 13 H 4.192047 2.510975 2.532278 3.338078 4.296141 14 H 2.532277 4.180592 4.192058 2.179318 2.500527 15 C 3.301794 3.443840 2.696411 2.876678 3.886394 16 H 3.399752 3.690096 2.450819 3.875251 4.917092 17 C 2.696388 3.936382 3.301813 2.489002 3.336658 18 H 2.450781 4.378856 3.399765 3.440525 4.255215 19 C 4.959456 5.384016 4.959479 3.277553 3.807437 20 H 5.386768 5.460758 5.386791 2.954056 3.244580 21 H 5.844886 6.414132 5.844909 4.350729 4.800686 22 O 4.043740 5.179890 4.658153 2.976498 3.507118 23 O 4.658133 4.634579 4.043763 3.452827 4.259797 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500526 0.000000 14 H 3.338077 4.296141 4.775607 0.000000 15 C 2.488999 3.336654 2.178154 3.487797 0.000000 16 H 3.440526 4.255213 2.499746 4.194488 1.097057 17 C 2.876679 3.886396 3.487797 2.178156 1.553806 18 H 3.875248 4.917090 4.194482 2.499745 2.212413 19 C 3.277556 3.807441 3.881671 3.881663 2.307387 20 H 2.954064 3.244593 3.995673 3.995654 2.904997 21 H 4.350729 4.800687 4.761832 4.761830 3.159016 22 O 3.452844 4.259816 4.312072 2.769303 2.363282 23 O 2.976479 3.507096 2.769295 4.312066 1.424970 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097056 0.000000 19 C 3.103720 2.307385 3.103724 0.000000 20 H 3.866318 2.904991 3.866316 1.099744 0.000000 21 H 3.730198 3.159016 3.730207 1.096758 1.800131 22 O 3.097906 1.424969 2.040217 1.413533 2.073096 23 O 2.040220 2.363283 3.097918 1.413534 2.073095 21 22 23 21 H 0.000000 22 O 2.049526 0.000000 23 O 2.049529 2.287651 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 2.034365 -0.778000 -0.570702 2 6 0 0.731371 -1.294555 0.107875 3 6 0 0.731379 1.294556 0.107841 4 6 0 2.034373 0.777979 -0.570714 5 1 0 2.901513 -1.169748 -0.030587 6 1 0 2.094649 -1.168548 -1.594534 7 1 0 2.901516 1.169725 -0.030589 8 1 0 2.094680 1.168510 -1.594551 9 6 0 0.632216 -0.669357 1.479910 10 1 0 0.566528 -1.277734 2.377890 11 6 0 0.632219 0.669392 1.479893 12 1 0 0.566534 1.277793 2.377858 13 1 0 0.712566 2.387804 0.141974 14 1 0 0.712556 -2.387803 0.142033 15 6 0 -0.440414 0.776896 -0.763546 16 1 0 -0.349288 1.187786 -1.776659 17 6 0 -0.440417 -0.776910 -0.763530 18 1 0 -0.349281 -1.187823 -1.776633 19 6 0 -2.344549 0.000003 0.282754 20 1 0 -2.243193 0.000006 1.377818 21 1 0 -3.404968 0.000006 0.002772 22 8 0 -1.726698 -1.143825 -0.272215 23 8 0 -1.726687 1.143826 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622976 1.0592407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00003 0.00002 -0.00002 -0.00007 0.00008 2 2S 0.00012 0.00009 -0.00006 -0.00018 0.00024 3 2PX -0.00004 -0.00002 0.00001 0.00010 -0.00014 4 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 5 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 6 3S -0.00069 -0.00044 0.00016 0.00054 -0.00079 7 3PX 0.00046 0.00024 -0.00025 -0.00044 0.00097 8 3PY -0.00011 0.00007 0.00014 -0.00009 0.00025 9 3PZ 0.00013 0.00001 -0.00002 -0.00038 0.00078 10 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 11 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 12 4ZZ 0.00004 0.00004 -0.00001 -0.00006 0.00009 13 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 15 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 16 2 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 17 2S 0.00006 0.00005 0.00017 -0.00022 0.00041 18 2PX -0.00005 -0.00005 0.00002 0.00008 0.00020 19 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00327 -0.00560 22 3PX 0.00019 0.00029 0.00020 -0.00182 0.00267 23 3PY -0.00006 -0.00016 -0.00067 0.00046 -0.00144 24 3PZ -0.00008 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 -0.00001 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 27 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 28 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 29 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 31 3 C 1S -0.00001 0.00001 0.00004 0.00137 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 34 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 0.00000 -0.00110 0.00326 0.00560 37 3PX -0.00016 0.00031 0.00020 -0.00182 -0.00268 38 3PY -0.00004 0.00017 0.00067 -0.00046 -0.00144 39 3PZ 0.00005 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00001 0.00001 0.00003 -0.00003 -0.00002 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 48 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 49 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 50 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 51 3S 0.00064 -0.00051 0.00016 0.00054 0.00079 52 3PX -0.00043 0.00029 -0.00025 -0.00044 -0.00097 53 3PY -0.00012 -0.00006 -0.00014 0.00009 0.00025 54 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 55 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 62 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 63 6 H 1S 0.00007 0.00003 -0.00003 -0.00005 0.00012 64 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 65 7 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 66 2S 0.00014 -0.00007 0.00011 0.00041 0.00062 67 8 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 68 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 70 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 71 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 72 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 73 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 74 3S -0.00007 0.00025 0.00091 0.00003 -0.00294 75 3PX 0.00002 -0.00003 -0.00005 0.00001 0.00009 76 3PY -0.00002 0.00006 -0.00012 0.00040 -0.00207 77 3PZ 0.00000 -0.00019 -0.00044 -0.00042 0.00107 78 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 79 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 80 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 81 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 82 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 83 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 84 10 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 85 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 86 11 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 87 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 88 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 89 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 90 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 91 3S 0.00010 0.00024 0.00091 0.00003 0.00294 92 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 93 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 94 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00107 95 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 96 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 97 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 98 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 99 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 100 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 102 2S -0.00001 0.00008 -0.00001 0.00025 0.00057 103 13 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 104 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 105 14 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 106 2S -0.00004 -0.00006 -0.00021 0.00006 0.00002 107 15 C 1S -0.00001 0.00000 -0.00018 0.70196 0.70282 108 2S -0.00010 0.00018 -0.00039 0.03512 0.03647 109 2PX 0.00025 -0.00022 -0.00002 -0.00041 -0.00029 110 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 111 2PZ -0.00010 0.00007 -0.00002 0.00038 0.00042 112 3S 0.00151 -0.00128 0.00121 -0.01052 -0.02516 113 3PX -0.00138 0.00081 -0.00080 -0.00035 -0.00035 114 3PY 0.00028 -0.00043 -0.00052 -0.00067 0.00479 115 3PZ 0.00046 -0.00010 0.00087 -0.00143 -0.00404 116 4XX -0.00017 0.00012 0.00012 -0.00611 -0.00583 117 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00583 118 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 119 4XY 0.00006 -0.00008 0.00004 -0.00006 0.00001 120 4XZ 0.00004 -0.00004 -0.00014 -0.00009 -0.00008 121 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 122 16 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 123 2S 0.00003 0.00010 0.00025 0.00155 0.00120 124 17 C 1S 0.00001 -0.00001 -0.00018 0.70247 -0.70231 125 2S 0.00012 0.00017 -0.00039 0.03515 -0.03644 126 2PX -0.00027 -0.00019 -0.00002 -0.00041 0.00029 127 2PY -0.00010 -0.00009 -0.00016 0.00008 0.00005 128 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 129 3S -0.00163 -0.00112 0.00121 -0.01054 0.02515 130 3PX 0.00145 0.00066 -0.00080 -0.00035 0.00035 131 3PY 0.00032 0.00040 0.00052 0.00067 0.00479 132 3PZ -0.00047 -0.00005 0.00087 -0.00144 0.00404 133 4XX 0.00018 0.00010 0.00012 -0.00611 0.00582 134 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 135 4ZZ 0.00004 0.00001 -0.00007 -0.00610 0.00574 136 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 137 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 138 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 139 18 H 1S 0.00006 0.00008 0.00006 -0.00019 -0.00019 140 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 141 19 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 142 2S 0.00002 0.00040 0.04870 -0.00069 0.00000 143 2PX 0.00001 0.00019 0.00080 -0.00002 0.00000 144 2PY -0.00044 0.00002 0.00000 0.00000 -0.00016 145 2PZ -0.00001 -0.00021 -0.00058 -0.00010 0.00000 146 3S -0.00016 -0.00295 -0.01382 0.00293 0.00000 147 3PX -0.00003 -0.00061 -0.00078 0.00182 0.00000 148 3PY 0.00122 -0.00006 0.00000 0.00000 -0.00006 149 3PZ 0.00004 0.00072 -0.00013 -0.00027 0.00000 150 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 151 4YY 0.00002 0.00037 -0.00872 -0.00003 0.00000 152 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 153 4XY -0.00012 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 155 4YZ 0.00015 -0.00001 0.00000 0.00000 -0.00004 156 20 H 1S 0.00001 0.00015 -0.00003 -0.00018 0.00000 157 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 158 21 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00001 0.00010 0.00232 0.00039 0.00000 160 22 O 1S 0.73812 0.66379 -0.00008 -0.00006 0.00017 161 2S 0.01907 0.01722 -0.00003 -0.00006 0.00059 162 2PX 0.00025 0.00022 0.00010 -0.00009 0.00006 163 2PY 0.00062 0.00053 -0.00002 0.00001 0.00003 164 2PZ 0.00006 0.00007 -0.00005 0.00006 0.00001 165 3S 0.01003 0.00890 0.00131 0.00086 -0.00504 166 3PX 0.00037 0.00020 -0.00064 0.00051 -0.00128 167 3PY 0.00024 0.00039 -0.00028 -0.00047 -0.00055 168 3PZ -0.00006 -0.00008 0.00027 -0.00028 -0.00009 169 4XX -0.00615 -0.00551 -0.00019 -0.00036 0.00057 170 4YY -0.00615 -0.00560 -0.00050 -0.00002 0.00045 171 4ZZ -0.00613 -0.00550 0.00001 -0.00012 0.00035 172 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 173 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 174 4YZ -0.00002 -0.00002 -0.00022 0.00000 -0.00009 175 23 O 1S -0.66379 0.73812 -0.00008 -0.00006 -0.00017 176 2S -0.01715 0.01914 -0.00003 -0.00006 -0.00059 177 2PX -0.00023 0.00025 0.00010 -0.00009 -0.00006 178 2PY 0.00056 -0.00059 0.00002 -0.00001 0.00003 179 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 180 3S -0.00903 0.00991 0.00131 0.00086 0.00504 181 3PX -0.00034 0.00024 -0.00064 0.00051 0.00128 182 3PY 0.00020 -0.00041 0.00028 0.00047 -0.00055 183 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 184 4XX 0.00554 -0.00613 -0.00019 -0.00036 -0.00057 185 4YY 0.00552 -0.00622 -0.00050 -0.00002 -0.00045 186 4ZZ 0.00552 -0.00612 0.00001 -0.00012 -0.00035 187 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 188 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 189 4YZ -0.00002 0.00002 0.00022 0.00000 -0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S 0.01823 0.01891 0.70196 -0.70204 0.00065 2 2S 0.00034 0.00072 0.03528 -0.03602 -0.00030 3 2PX -0.00038 -0.00004 -0.00016 0.00020 0.00003 4 2PY 0.00008 -0.00002 0.00002 -0.00005 -0.00009 5 2PZ 0.00021 0.00002 0.00003 -0.00002 -0.00016 6 3S 0.01019 0.00308 -0.01008 0.01945 0.00094 7 3PX -0.00358 -0.00116 0.00088 -0.00172 -0.00041 8 3PY 0.00114 -0.00043 0.00092 0.00303 0.00012 9 3PZ 0.00154 0.00056 -0.00030 0.00047 0.00087 10 4XX -0.00020 -0.00036 -0.00638 0.00609 -0.00007 11 4YY -0.00026 -0.00029 -0.00664 0.00597 -0.00014 12 4ZZ -0.00022 -0.00032 -0.00628 0.00603 -0.00008 13 4XY -0.00013 -0.00014 -0.00007 -0.00003 0.00000 14 4XZ 0.00000 0.00005 0.00008 -0.00008 -0.00009 15 4YZ 0.00008 0.00008 0.00002 0.00002 -0.00001 16 2 C 1S 0.70319 0.70116 -0.01908 0.01841 -0.00880 17 2S 0.03808 0.03549 -0.00108 0.00107 -0.00038 18 2PX 0.00010 0.00001 -0.00007 -0.00012 0.00002 19 2PY 0.00083 0.00022 -0.00002 -0.00001 0.00002 20 2PZ -0.00007 0.00001 0.00001 0.00014 -0.00007 21 3S -0.03053 -0.01478 0.00272 -0.00370 0.00107 22 3PX 0.00069 0.00032 0.00118 -0.00114 -0.00020 23 3PY -0.00993 -0.00122 0.00000 -0.00030 -0.00001 24 3PZ 0.00008 0.00007 -0.00067 0.00064 0.00118 25 4XX -0.00583 -0.00632 -0.00004 0.00001 0.00000 26 4YY -0.00555 -0.00601 0.00011 -0.00003 0.00012 27 4ZZ -0.00573 -0.00626 0.00000 -0.00002 -0.00013 28 4XY 0.00005 0.00002 -0.00004 0.00004 -0.00001 29 4XZ 0.00000 0.00000 0.00006 -0.00008 0.00000 30 4YZ -0.00004 -0.00001 0.00001 -0.00001 -0.00003 31 3 C 1S -0.70169 0.70266 -0.01907 -0.01842 -0.00880 32 2S -0.03801 0.03557 -0.00108 -0.00107 -0.00038 33 2PX -0.00010 0.00001 -0.00007 0.00012 0.00002 34 2PY 0.00083 -0.00022 0.00002 -0.00001 -0.00002 35 2PZ 0.00007 0.00001 0.00001 -0.00014 -0.00007 36 3S 0.03050 -0.01485 0.00272 0.00370 0.00107 37 3PX -0.00069 0.00032 0.00118 0.00114 -0.00020 38 3PY -0.00993 0.00124 0.00000 -0.00030 0.00001 39 3PZ -0.00008 0.00007 -0.00067 -0.00064 0.00118 40 4XX 0.00582 -0.00633 -0.00004 -0.00001 0.00000 41 4YY 0.00554 -0.00603 0.00011 0.00003 0.00012 42 4ZZ 0.00571 -0.00627 0.00000 0.00002 -0.00013 43 4XY 0.00005 -0.00002 0.00004 0.00004 0.00001 44 4XZ 0.00000 0.00000 0.00006 0.00008 0.00000 45 4YZ -0.00004 0.00001 -0.00001 -0.00001 0.00003 46 4 C 1S -0.01819 0.01894 0.70177 0.70222 0.00065 47 2S -0.00034 0.00072 0.03527 0.03603 -0.00030 48 2PX 0.00038 -0.00004 -0.00016 -0.00020 0.00003 49 2PY 0.00008 0.00002 -0.00002 -0.00005 0.00009 50 2PZ -0.00021 0.00002 0.00003 0.00002 -0.00016 51 3S -0.01018 0.00310 -0.01008 -0.01946 0.00094 52 3PX 0.00358 -0.00117 0.00088 0.00172 -0.00041 53 3PY 0.00114 0.00042 -0.00092 0.00303 -0.00012 54 3PZ -0.00154 0.00056 -0.00030 -0.00047 0.00087 55 4XX 0.00020 -0.00036 -0.00638 -0.00609 -0.00007 56 4YY 0.00025 -0.00029 -0.00664 -0.00598 -0.00014 57 4ZZ 0.00022 -0.00032 -0.00628 -0.00603 -0.00008 58 4XY -0.00013 0.00014 0.00007 -0.00003 0.00000 59 4XZ 0.00000 0.00005 0.00008 0.00008 -0.00009 60 4YZ 0.00008 -0.00008 -0.00002 0.00002 0.00001 61 5 H 1S -0.00031 -0.00011 -0.00012 -0.00020 -0.00013 62 2S 0.00000 -0.00008 0.00177 -0.00180 -0.00012 63 6 H 1S -0.00036 -0.00011 -0.00009 -0.00030 0.00002 64 2S -0.00016 -0.00010 0.00187 -0.00200 0.00048 65 7 H 1S 0.00031 -0.00011 -0.00012 0.00020 -0.00013 66 2S 0.00000 -0.00008 0.00177 0.00180 -0.00012 67 8 H 1S 0.00036 -0.00012 -0.00009 0.00030 0.00002 68 2S 0.00016 -0.00010 0.00187 0.00200 0.00048 69 9 C 1S 0.00822 0.00866 -0.00103 0.00086 0.70182 70 2S 0.00022 0.00022 -0.00037 0.00048 0.03493 71 2PX 0.00003 0.00002 -0.00004 0.00000 -0.00006 72 2PY 0.00007 0.00000 -0.00009 -0.00004 -0.00010 73 2PZ -0.00022 0.00001 0.00012 -0.00015 -0.00031 74 3S 0.01109 0.00311 0.00051 -0.00287 -0.00733 75 3PX 0.00047 0.00004 0.00010 -0.00019 0.00012 76 3PY 0.00127 -0.00053 0.00035 -0.00147 0.00031 77 3PZ -0.00659 -0.00144 -0.00061 0.00139 0.00128 78 4XX -0.00013 -0.00021 -0.00010 0.00010 -0.00666 79 4YY -0.00012 -0.00011 -0.00008 0.00013 -0.00653 80 4ZZ -0.00009 -0.00021 -0.00008 0.00007 -0.00656 81 4XY 0.00002 0.00002 0.00004 -0.00005 0.00001 82 4XZ -0.00002 0.00000 -0.00007 0.00008 -0.00004 83 4YZ -0.00011 -0.00017 0.00005 0.00004 -0.00013 84 10 H 1S 0.00006 -0.00014 0.00007 -0.00007 -0.00038 85 2S 0.00131 0.00017 0.00026 -0.00055 0.00112 86 11 C 1S -0.00820 0.00868 -0.00103 -0.00086 0.70190 87 2S -0.00022 0.00022 -0.00037 -0.00048 0.03494 88 2PX -0.00003 0.00002 -0.00004 0.00000 -0.00006 89 2PY 0.00007 0.00000 0.00009 -0.00004 0.00010 90 2PZ 0.00022 0.00001 0.00012 0.00015 -0.00031 91 3S -0.01109 0.00313 0.00051 0.00287 -0.00733 92 3PX -0.00047 0.00005 0.00010 0.00019 0.00012 93 3PY 0.00127 0.00053 -0.00035 -0.00147 -0.00031 94 3PZ 0.00658 -0.00146 -0.00061 -0.00139 0.00128 95 4XX 0.00013 -0.00021 -0.00010 -0.00010 -0.00666 96 4YY 0.00012 -0.00011 -0.00008 -0.00013 -0.00654 97 4ZZ 0.00009 -0.00021 -0.00008 -0.00007 -0.00656 98 4XY 0.00002 -0.00002 -0.00004 -0.00005 -0.00001 99 4XZ 0.00002 0.00000 -0.00007 -0.00008 -0.00004 100 4YZ -0.00011 0.00017 -0.00005 0.00004 0.00013 101 12 H 1S -0.00006 -0.00014 0.00007 0.00007 -0.00038 102 2S -0.00131 0.00017 0.00026 0.00055 0.00112 103 13 H 1S 0.00011 -0.00001 -0.00015 -0.00014 -0.00005 104 2S 0.00028 0.00187 -0.00012 -0.00029 -0.00010 105 14 H 1S -0.00011 -0.00001 -0.00015 0.00014 -0.00005 106 2S -0.00027 0.00187 -0.00012 0.00029 -0.00010 107 15 C 1S 0.00170 -0.00159 0.00005 0.00003 0.00001 108 2S 0.00105 -0.00044 -0.00011 -0.00018 -0.00033 109 2PX -0.00026 0.00006 -0.00006 -0.00007 -0.00005 110 2PY 0.00009 0.00007 -0.00001 -0.00004 0.00014 111 2PZ -0.00013 -0.00004 0.00007 0.00007 -0.00015 112 3S -0.01368 0.00402 -0.00018 0.00028 0.00124 113 3PX -0.00266 0.00091 0.00090 0.00159 -0.00015 114 3PY 0.00157 0.00046 -0.00019 -0.00048 -0.00009 115 3PZ -0.00427 0.00122 -0.00062 -0.00146 0.00106 116 4XX -0.00005 -0.00016 -0.00004 -0.00005 -0.00003 117 4YY 0.00013 -0.00014 -0.00005 -0.00008 -0.00015 118 4ZZ 0.00015 -0.00020 -0.00006 -0.00007 -0.00005 119 4XY 0.00011 -0.00013 0.00003 -0.00004 -0.00002 120 4XZ 0.00007 -0.00006 0.00006 0.00003 0.00002 121 4YZ 0.00010 -0.00007 -0.00003 0.00000 0.00005 122 16 H 1S 0.00025 -0.00008 -0.00005 -0.00020 0.00005 123 2S -0.00033 -0.00001 -0.00039 -0.00056 0.00040 124 17 C 1S -0.00170 -0.00159 0.00005 -0.00003 0.00001 125 2S -0.00105 -0.00043 -0.00011 0.00018 -0.00033 126 2PX 0.00026 0.00006 -0.00006 0.00007 -0.00005 127 2PY 0.00009 -0.00007 0.00001 -0.00004 -0.00014 128 2PZ 0.00013 -0.00004 0.00007 -0.00007 -0.00015 129 3S 0.01369 0.00399 -0.00018 -0.00028 0.00124 130 3PX 0.00266 0.00090 0.00090 -0.00159 -0.00015 131 3PY 0.00157 -0.00047 0.00019 -0.00048 0.00009 132 3PZ 0.00427 0.00121 -0.00062 0.00146 0.00105 133 4XX 0.00005 -0.00016 -0.00004 0.00005 -0.00003 134 4YY -0.00013 -0.00014 -0.00005 0.00008 -0.00015 135 4ZZ -0.00015 -0.00020 -0.00006 0.00007 -0.00005 136 4XY 0.00011 0.00013 -0.00003 -0.00004 0.00002 137 4XZ -0.00007 -0.00006 0.00006 -0.00003 0.00002 138 4YZ 0.00010 0.00007 0.00003 0.00000 -0.00005 139 18 H 1S -0.00025 -0.00008 -0.00005 0.00020 0.00005 140 2S 0.00033 -0.00001 -0.00039 0.00056 0.00040 141 19 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 142 2S 0.00000 0.00019 -0.00007 0.00000 -0.00012 143 2PX 0.00000 0.00008 -0.00002 0.00000 -0.00018 144 2PY -0.00009 0.00000 0.00000 0.00002 0.00000 145 2PZ 0.00000 0.00007 0.00002 0.00000 -0.00012 146 3S 0.00000 -0.00089 0.00007 0.00000 0.00102 147 3PX 0.00000 -0.00083 -0.00003 0.00000 0.00153 148 3PY 0.00028 0.00000 0.00000 0.00016 0.00000 149 3PZ 0.00000 -0.00031 -0.00010 0.00000 -0.00014 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00012 151 4YY 0.00000 0.00006 0.00003 0.00000 0.00001 152 4ZZ 0.00000 0.00006 -0.00002 0.00000 -0.00001 153 4XY -0.00002 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00010 155 4YZ -0.00002 0.00000 0.00000 -0.00004 0.00000 156 20 H 1S 0.00000 0.00014 0.00001 0.00000 -0.00034 157 2S 0.00000 0.00028 0.00007 0.00000 0.00042 158 21 H 1S 0.00000 -0.00003 -0.00001 0.00000 0.00010 159 2S 0.00000 -0.00035 -0.00002 0.00000 0.00058 160 22 O 1S 0.00003 -0.00001 -0.00006 0.00006 0.00008 161 2S 0.00019 -0.00004 -0.00028 0.00026 0.00041 162 2PX -0.00004 -0.00003 -0.00005 0.00004 0.00003 163 2PY -0.00001 0.00000 0.00000 -0.00002 0.00003 164 2PZ 0.00002 -0.00002 0.00001 -0.00001 -0.00001 165 3S -0.00169 -0.00003 0.00148 -0.00162 -0.00230 166 3PX -0.00097 -0.00018 0.00054 -0.00065 -0.00046 167 3PY -0.00030 0.00007 0.00012 0.00003 -0.00063 168 3PZ -0.00008 0.00019 -0.00010 0.00014 -0.00018 169 4XX -0.00007 -0.00005 -0.00012 0.00009 0.00020 170 4YY 0.00003 -0.00008 -0.00020 0.00019 0.00013 171 4ZZ 0.00010 0.00000 -0.00020 0.00018 0.00026 172 4XY -0.00008 -0.00002 0.00004 -0.00002 -0.00005 173 4XZ 0.00003 0.00004 -0.00001 -0.00001 -0.00001 174 4YZ -0.00003 -0.00003 0.00000 0.00001 -0.00005 175 23 O 1S -0.00003 -0.00001 -0.00006 -0.00006 0.00008 176 2S -0.00019 -0.00004 -0.00028 -0.00026 0.00041 177 2PX 0.00004 -0.00003 -0.00005 -0.00004 0.00003 178 2PY -0.00001 0.00000 0.00000 -0.00002 -0.00003 179 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00001 180 3S 0.00169 -0.00004 0.00148 0.00162 -0.00230 181 3PX 0.00097 -0.00019 0.00054 0.00065 -0.00046 182 3PY -0.00030 -0.00007 -0.00012 0.00003 0.00063 183 3PZ 0.00008 0.00019 -0.00010 -0.00014 -0.00018 184 4XX 0.00007 -0.00005 -0.00012 -0.00009 0.00020 185 4YY -0.00003 -0.00008 -0.00020 -0.00019 0.00013 186 4ZZ -0.00010 0.00000 -0.00020 -0.00018 0.00026 187 4XY -0.00008 0.00002 -0.00004 -0.00002 0.00005 188 4XZ -0.00003 0.00004 -0.00001 0.00001 -0.00001 189 4YZ -0.00003 0.00003 0.00000 0.00001 0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 1 1 C 1S 0.00046 -0.00193 0.00115 -0.07002 0.00599 2 2S -0.00044 0.00531 -0.00417 0.13124 -0.01019 3 2PX 0.00004 -0.00299 0.00220 -0.03437 -0.00814 4 2PY 0.00004 0.00065 0.00122 0.01864 -0.00322 5 2PZ -0.00014 0.00043 0.00011 0.01707 -0.01750 6 3S 0.00232 -0.00224 0.00930 0.08473 -0.01137 7 3PX -0.00036 0.00402 -0.00766 -0.00072 -0.00191 8 3PY 0.00101 -0.00012 0.00661 0.00335 0.00008 9 3PZ 0.00154 0.00095 -0.00383 0.00033 -0.00446 10 4XX -0.00009 0.00031 -0.00016 0.00127 0.00134 11 4YY -0.00011 0.00036 0.00006 0.00110 0.00001 12 4ZZ -0.00008 0.00032 -0.00019 -0.00120 -0.00057 13 4XY -0.00004 -0.00008 -0.00035 -0.00027 0.00004 14 4XZ -0.00006 -0.00014 0.00001 -0.00201 0.00099 15 4YZ 0.00007 -0.00012 0.00013 0.00011 -0.00011 16 2 C 1S -0.00829 -0.00963 0.01077 -0.09073 0.00351 17 2S -0.00006 0.01733 -0.01589 0.16464 -0.00498 18 2PX 0.00001 -0.01119 0.01347 0.00294 -0.03644 19 2PY 0.00001 0.00496 -0.00123 0.04478 -0.00881 20 2PZ 0.00017 -0.00377 0.00480 0.00239 -0.07152 21 3S 0.00095 0.00714 -0.03153 0.14094 -0.01078 22 3PX 0.00029 0.00054 0.00965 0.00427 -0.00609 23 3PY -0.00002 0.00071 -0.01143 0.02486 -0.01064 24 3PZ 0.00071 -0.00255 -0.00152 -0.00393 -0.01626 25 4XX 0.00003 0.00222 -0.00288 -0.00240 0.00439 26 4YY -0.00001 0.00002 0.00040 0.00067 -0.00081 27 4ZZ -0.00013 0.00015 0.00034 -0.00082 -0.00277 28 4XY 0.00003 -0.00098 0.00118 0.00039 -0.00256 29 4XZ 0.00002 0.00146 -0.00156 -0.00041 0.00451 30 4YZ -0.00009 -0.00056 0.00041 0.00083 -0.00668 31 3 C 1S 0.00829 -0.00963 -0.01077 -0.09073 0.00352 32 2S 0.00006 0.01733 0.01590 0.16464 -0.00500 33 2PX -0.00001 -0.01119 -0.01347 0.00294 -0.03644 34 2PY 0.00001 -0.00496 -0.00123 -0.04478 0.00881 35 2PZ -0.00017 -0.00377 -0.00480 0.00239 -0.07152 36 3S -0.00095 0.00714 0.03153 0.14094 -0.01080 37 3PX -0.00029 0.00054 -0.00965 0.00427 -0.00609 38 3PY -0.00002 -0.00071 -0.01143 -0.02486 0.01064 39 3PZ -0.00071 -0.00255 0.00152 -0.00392 -0.01626 40 4XX -0.00003 0.00222 0.00288 -0.00240 0.00439 41 4YY 0.00001 0.00002 -0.00040 0.00067 -0.00081 42 4ZZ 0.00013 0.00015 -0.00034 -0.00082 -0.00277 43 4XY 0.00003 0.00098 0.00118 -0.00039 0.00256 44 4XZ -0.00002 0.00146 0.00156 -0.00041 0.00451 45 4YZ -0.00009 0.00056 0.00041 -0.00083 0.00668 46 4 C 1S -0.00046 -0.00193 -0.00115 -0.07002 0.00600 47 2S 0.00044 0.00531 0.00417 0.13124 -0.01020 48 2PX -0.00004 -0.00299 -0.00220 -0.03437 -0.00814 49 2PY 0.00004 -0.00065 0.00122 -0.01864 0.00321 50 2PZ 0.00014 0.00043 -0.00011 0.01707 -0.01750 51 3S -0.00232 -0.00224 -0.00930 0.08473 -0.01138 52 3PX 0.00036 0.00402 0.00766 -0.00072 -0.00191 53 3PY 0.00101 0.00012 0.00661 -0.00335 -0.00008 54 3PZ -0.00154 0.00095 0.00383 0.00033 -0.00446 55 4XX 0.00009 0.00031 0.00016 0.00127 0.00134 56 4YY 0.00011 0.00036 -0.00006 0.00110 0.00001 57 4ZZ 0.00008 0.00032 0.00019 -0.00120 -0.00057 58 4XY -0.00004 0.00008 -0.00035 0.00027 -0.00004 59 4XZ 0.00006 -0.00014 -0.00001 -0.00201 0.00099 60 4YZ 0.00007 0.00012 0.00013 -0.00011 0.00011 61 5 H 1S -0.00025 0.00044 -0.00005 0.03100 -0.00869 62 2S -0.00017 -0.00181 0.00339 0.00226 -0.00224 63 6 H 1S 0.00003 0.00130 -0.00173 0.03129 0.00341 64 2S 0.00069 0.00025 -0.00032 0.00359 0.00249 65 7 H 1S 0.00025 0.00044 0.00005 0.03100 -0.00869 66 2S 0.00017 -0.00181 -0.00339 0.00226 -0.00224 67 8 H 1S -0.00003 0.00130 0.00173 0.03129 0.00341 68 2S -0.00069 0.00025 0.00032 0.00359 0.00249 69 9 C 1S 0.70227 -0.00473 0.00257 -0.07888 0.09595 70 2S 0.03587 0.00651 -0.00357 0.14956 -0.18463 71 2PX 0.00002 -0.00182 0.00154 0.00433 -0.00669 72 2PY 0.00026 0.00069 0.00250 0.03533 -0.06334 73 2PZ -0.00042 -0.00433 0.00315 -0.04677 -0.00317 74 3S -0.01794 0.00810 0.00153 0.08855 -0.13682 75 3PX -0.00020 -0.00192 0.00145 0.00038 -0.00042 76 3PY -0.00496 0.00062 -0.00021 -0.00137 -0.00484 77 3PZ 0.00321 -0.00264 -0.00490 0.00001 -0.00373 78 4XX -0.00649 -0.00046 -0.00017 -0.00813 0.00941 79 4YY -0.00611 -0.00020 0.00053 0.00228 -0.00425 80 4ZZ -0.00629 0.00012 -0.00026 0.00277 0.00290 81 4XY 0.00001 0.00000 -0.00005 0.00003 -0.00019 82 4XZ -0.00003 0.00055 -0.00051 -0.00096 0.00156 83 4YZ 0.00000 0.00017 -0.00030 -0.00058 0.00263 84 10 H 1S -0.00038 0.00090 -0.00059 0.02689 -0.05050 85 2S 0.00024 0.00058 0.00126 -0.00096 -0.00959 86 11 C 1S -0.70218 -0.00473 -0.00257 -0.07888 0.09595 87 2S -0.03587 0.00651 0.00357 0.14956 -0.18464 88 2PX -0.00002 -0.00182 -0.00154 0.00433 -0.00669 89 2PY 0.00026 -0.00069 0.00250 -0.03533 0.06334 90 2PZ 0.00042 -0.00433 -0.00315 -0.04677 -0.00316 91 3S 0.01794 0.00810 -0.00152 0.08855 -0.13682 92 3PX 0.00020 -0.00192 -0.00145 0.00038 -0.00042 93 3PY -0.00496 -0.00062 -0.00021 0.00137 0.00484 94 3PZ -0.00321 -0.00264 0.00490 0.00001 -0.00372 95 4XX 0.00649 -0.00046 0.00017 -0.00813 0.00941 96 4YY 0.00611 -0.00020 -0.00053 0.00228 -0.00425 97 4ZZ 0.00629 0.00012 0.00026 0.00277 0.00290 98 4XY 0.00001 0.00000 -0.00005 -0.00003 0.00019 99 4XZ 0.00003 0.00055 0.00051 -0.00096 0.00156 100 4YZ 0.00000 -0.00017 -0.00030 0.00058 -0.00263 101 12 H 1S 0.00038 0.00090 0.00059 0.02689 -0.05050 102 2S -0.00024 0.00058 -0.00126 -0.00096 -0.00959 103 13 H 1S 0.00000 0.00290 0.00452 0.03611 0.00016 104 2S 0.00025 0.00181 0.00430 0.00822 -0.00271 105 14 H 1S 0.00000 0.00290 -0.00452 0.03611 0.00017 106 2S -0.00025 0.00181 -0.00430 0.00822 -0.00271 107 15 C 1S 0.00003 -0.05404 -0.04618 -0.05665 -0.09878 108 2S 0.00065 0.09944 0.09465 0.10923 0.19688 109 2PX 0.00001 -0.06050 -0.06573 0.04998 -0.00857 110 2PY 0.00005 -0.00760 0.03556 -0.01696 -0.03211 111 2PZ 0.00021 0.02589 0.02747 0.01818 -0.02382 112 3S -0.00380 0.03860 -0.01015 0.06884 0.15492 113 3PX 0.00049 0.00498 0.01866 0.00678 0.01005 114 3PY 0.00112 -0.00350 0.01174 -0.00515 -0.01248 115 3PZ -0.00258 -0.00018 -0.02117 0.00232 -0.00802 116 4XX 0.00009 0.00794 0.01013 -0.00255 -0.00453 117 4YY 0.00013 -0.00166 -0.00874 0.00105 0.00309 118 4ZZ 0.00012 -0.00357 -0.00156 -0.00041 -0.00394 119 4XY 0.00002 -0.00157 -0.00530 0.00083 -0.00124 120 4XZ -0.00002 -0.00705 -0.00739 0.00460 -0.00120 121 4YZ 0.00007 -0.00021 0.00153 -0.00045 -0.00134 122 16 H 1S -0.00009 0.01543 0.01753 0.02614 0.06613 123 2S -0.00087 0.00029 -0.00284 0.00363 0.01441 124 17 C 1S -0.00003 -0.05404 0.04618 -0.05665 -0.09879 125 2S -0.00065 0.09945 -0.09465 0.10923 0.19689 126 2PX -0.00001 -0.06050 0.06573 0.04998 -0.00857 127 2PY 0.00005 0.00760 0.03556 0.01696 0.03210 128 2PZ -0.00021 0.02589 -0.02747 0.01818 -0.02382 129 3S 0.00380 0.03860 0.01015 0.06884 0.15492 130 3PX -0.00049 0.00498 -0.01866 0.00678 0.01005 131 3PY 0.00112 0.00350 0.01174 0.00515 0.01248 132 3PZ 0.00258 -0.00018 0.02117 0.00232 -0.00802 133 4XX -0.00009 0.00794 -0.01013 -0.00255 -0.00453 134 4YY -0.00013 -0.00166 0.00874 0.00105 0.00309 135 4ZZ -0.00012 -0.00357 0.00156 -0.00041 -0.00394 136 4XY 0.00002 0.00157 -0.00530 -0.00083 0.00124 137 4XZ 0.00002 -0.00705 0.00739 0.00460 -0.00120 138 4YZ 0.00007 0.00021 0.00153 0.00045 0.00134 139 18 H 1S 0.00009 0.01543 -0.01753 0.02614 0.06613 140 2S 0.00087 0.00029 0.00284 0.00363 0.01441 141 19 C 1S 0.00000 -0.08572 0.00000 0.03447 0.08955 142 2S 0.00000 0.16581 0.00000 -0.06972 -0.18576 143 2PX 0.00000 0.06629 0.00000 -0.00810 0.00821 144 2PY 0.00006 0.00000 0.13086 0.00000 0.00000 145 2PZ 0.00000 -0.05401 0.00000 0.01616 0.00346 146 3S 0.00000 0.03064 0.00000 -0.03487 -0.13186 147 3PX 0.00000 -0.01159 0.00000 0.00112 0.00559 148 3PY -0.00009 0.00000 0.00847 0.00000 0.00000 149 3PZ 0.00000 0.01226 0.00000 -0.00063 -0.00750 150 4XX 0.00000 -0.00025 0.00000 0.00222 0.00413 151 4YY 0.00000 0.00789 0.00000 -0.00249 -0.00206 152 4ZZ 0.00000 -0.00466 0.00000 0.00146 0.00292 153 4XY -0.00001 0.00000 0.01890 0.00000 0.00000 154 4XZ 0.00000 -0.00842 0.00000 0.00137 -0.00221 155 4YZ 0.00002 0.00000 -0.01646 0.00000 0.00000 156 20 H 1S 0.00000 0.02646 0.00000 -0.01310 -0.05548 157 2S 0.00000 -0.00264 0.00000 -0.00119 -0.01024 158 21 H 1S 0.00000 0.02572 0.00000 -0.01754 -0.05949 159 2S 0.00000 0.00153 0.00000 -0.00326 -0.01416 160 22 O 1S 0.00001 -0.13082 0.15090 0.02308 0.00880 161 2S 0.00011 0.28193 -0.32884 -0.05096 -0.02161 162 2PX -0.00004 0.02625 -0.03655 0.03424 0.10637 163 2PY -0.00004 0.08226 -0.05506 -0.02055 -0.03612 164 2PZ -0.00004 0.00617 -0.00257 -0.01295 -0.06514 165 3S -0.00124 0.29059 -0.35851 -0.06100 -0.02029 166 3PX -0.00048 0.01412 -0.03211 0.01428 0.04984 167 3PY -0.00008 0.04940 -0.03308 -0.01150 -0.01714 168 3PZ 0.00006 0.00345 0.00278 -0.00608 -0.03031 169 4XX -0.00007 0.00153 -0.00342 0.00362 0.00561 170 4YY 0.00002 0.00579 0.00187 -0.00221 -0.00587 171 4ZZ 0.00004 -0.00678 0.00704 0.00094 -0.00109 172 4XY -0.00001 0.00038 -0.00218 0.00323 0.00843 173 4XZ -0.00003 -0.00568 0.00592 0.00010 -0.00219 174 4YZ 0.00002 0.00382 -0.00187 -0.00183 -0.00593 175 23 O 1S -0.00001 -0.13082 -0.15091 0.02308 0.00880 176 2S -0.00011 0.28193 0.32884 -0.05096 -0.02160 177 2PX 0.00004 0.02624 0.03655 0.03424 0.10636 178 2PY -0.00004 -0.08226 -0.05506 0.02055 0.03612 179 2PZ 0.00004 0.00617 0.00257 -0.01295 -0.06514 180 3S 0.00124 0.29059 0.35852 -0.06100 -0.02028 181 3PX 0.00048 0.01412 0.03211 0.01428 0.04984 182 3PY -0.00008 -0.04940 -0.03309 0.01150 0.01714 183 3PZ -0.00006 0.00345 -0.00278 -0.00608 -0.03031 184 4XX 0.00007 0.00153 0.00342 0.00362 0.00561 185 4YY -0.00002 0.00579 -0.00187 -0.00221 -0.00587 186 4ZZ -0.00004 -0.00678 -0.00704 0.00094 -0.00109 187 4XY -0.00001 -0.00038 -0.00218 -0.00323 -0.00843 188 4XZ 0.00003 -0.00568 -0.00592 0.00010 -0.00219 189 4YZ 0.00002 -0.00382 -0.00187 0.00183 0.00593 16 17 18 19 20 O O O O O Eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 1 1 C 1S -0.05958 -0.11919 0.04289 0.07226 0.02485 2 2S 0.11452 0.22700 -0.08426 -0.14358 -0.05058 3 2PX -0.03934 0.01327 -0.06278 -0.01723 -0.05002 4 2PY -0.05534 0.04280 -0.02972 0.07178 -0.05717 5 2PZ 0.01872 -0.01177 0.00786 -0.00879 0.04618 6 3S 0.09213 0.20349 -0.08822 -0.14918 -0.04706 7 3PX -0.00570 -0.00120 -0.01846 -0.00598 -0.01378 8 3PY -0.01282 0.00801 -0.00653 0.02678 -0.02038 9 3PZ 0.00065 -0.00442 -0.00143 0.00009 0.01465 10 4XX 0.00498 -0.00386 0.00498 -0.00045 0.00416 11 4YY -0.00719 0.00351 -0.00226 0.00825 -0.00142 12 4ZZ 0.00148 -0.00195 -0.00109 -0.00365 -0.00038 13 4XY 0.00274 -0.00182 0.00161 0.00234 0.00363 14 4XZ -0.00266 0.00239 -0.00285 -0.00107 -0.00438 15 4YZ -0.00131 0.00084 -0.00062 0.00017 -0.00190 16 2 C 1S -0.12088 -0.00038 -0.04860 0.00600 -0.08499 17 2S 0.23315 0.00084 0.09682 -0.01138 0.17330 18 2PX 0.00389 0.06960 -0.03973 -0.10981 0.00140 19 2PY -0.00052 -0.00643 0.00417 0.00088 -0.08200 20 2PZ -0.00623 -0.05271 -0.03649 -0.03351 0.02393 21 3S 0.19577 -0.00224 0.09331 -0.01277 0.17400 22 3PX 0.00613 0.01190 -0.00351 -0.03115 -0.00306 23 3PY 0.00111 -0.00569 0.00376 -0.00168 -0.02633 24 3PZ -0.00414 -0.00832 -0.00933 -0.01491 0.00594 25 4XX -0.00211 0.00481 -0.00485 0.00024 -0.00474 26 4YY -0.00116 -0.00076 0.00178 -0.00011 0.00329 27 4ZZ -0.00154 -0.00390 -0.00327 0.00056 -0.00712 28 4XY 0.00048 0.00539 -0.00342 -0.00360 0.00164 29 4XZ -0.00033 -0.00490 0.00287 0.00831 -0.00070 30 4YZ -0.00030 -0.00504 -0.00342 -0.00120 0.00055 31 3 C 1S 0.12088 -0.00038 -0.04860 -0.00600 -0.08499 32 2S -0.23315 0.00084 0.09682 0.01138 0.17330 33 2PX -0.00389 0.06960 -0.03973 0.10981 0.00140 34 2PY -0.00052 0.00642 -0.00417 0.00088 0.08200 35 2PZ 0.00624 -0.05271 -0.03650 0.03351 0.02392 36 3S -0.19577 -0.00224 0.09331 0.01277 0.17399 37 3PX -0.00613 0.01190 -0.00351 0.03115 -0.00306 38 3PY 0.00111 0.00569 -0.00376 -0.00168 0.02633 39 3PZ 0.00414 -0.00832 -0.00934 0.01491 0.00594 40 4XX 0.00211 0.00481 -0.00485 -0.00024 -0.00474 41 4YY 0.00116 -0.00076 0.00178 0.00011 0.00329 42 4ZZ 0.00154 -0.00390 -0.00327 -0.00056 -0.00712 43 4XY 0.00048 -0.00539 0.00342 -0.00360 -0.00164 44 4XZ 0.00033 -0.00490 0.00287 -0.00831 -0.00070 45 4YZ -0.00030 0.00504 0.00342 -0.00120 -0.00055 46 4 C 1S 0.05958 -0.11919 0.04289 -0.07226 0.02484 47 2S -0.11452 0.22700 -0.08427 0.14358 -0.05057 48 2PX 0.03934 0.01327 -0.06278 0.01723 -0.05002 49 2PY -0.05534 -0.04280 0.02972 0.07178 0.05718 50 2PZ -0.01872 -0.01177 0.00786 0.00879 0.04618 51 3S -0.09212 0.20349 -0.08823 0.14918 -0.04705 52 3PX 0.00570 -0.00120 -0.01846 0.00598 -0.01378 53 3PY -0.01282 -0.00801 0.00653 0.02678 0.02038 54 3PZ -0.00065 -0.00442 -0.00143 -0.00009 0.01465 55 4XX -0.00498 -0.00386 0.00498 0.00045 0.00416 56 4YY 0.00719 0.00351 -0.00226 -0.00825 -0.00142 57 4ZZ -0.00148 -0.00195 -0.00109 0.00365 -0.00038 58 4XY 0.00274 0.00182 -0.00161 0.00234 -0.00363 59 4XZ 0.00266 0.00239 -0.00285 0.00107 -0.00438 60 4YZ -0.00131 -0.00084 0.00062 0.00017 0.00190 61 5 H 1S 0.03715 0.07164 -0.04627 -0.07397 -0.01850 62 2S 0.00777 0.01807 -0.01692 -0.02850 -0.00947 63 6 H 1S 0.03802 0.07429 -0.03120 -0.06154 -0.03252 64 2S 0.00792 0.01602 -0.01158 -0.01997 -0.01878 65 7 H 1S -0.03715 0.07164 -0.04627 0.07396 -0.01850 66 2S -0.00777 0.01807 -0.01692 0.02850 -0.00947 67 8 H 1S -0.03802 0.07429 -0.03120 0.06154 -0.03252 68 2S -0.00792 0.01602 -0.01158 0.01997 -0.01878 69 9 C 1S -0.04536 0.08055 0.03951 0.01496 0.03816 70 2S 0.08804 -0.15594 -0.07759 -0.02980 -0.07688 71 2PX 0.00386 0.01391 -0.00927 -0.01336 0.00806 72 2PY -0.05649 -0.05465 -0.04650 0.02001 -0.10488 73 2PZ -0.04542 -0.00487 -0.05345 0.00185 -0.08814 74 3S 0.05857 -0.11828 -0.07171 -0.02407 -0.06759 75 3PX 0.00099 0.00360 -0.00480 -0.00369 0.00190 76 3PY -0.01654 -0.00379 -0.00594 0.00587 -0.02245 77 3PZ -0.00517 -0.00174 -0.01234 -0.00405 -0.02586 78 4XX -0.00420 0.00843 0.00329 0.00096 0.00282 79 4YY -0.00412 -0.00387 -0.00258 0.00140 -0.00278 80 4ZZ 0.00746 0.00197 0.00424 -0.00064 0.00581 81 4XY -0.00032 0.00021 -0.00061 0.00114 -0.00009 82 4XZ -0.00101 -0.00133 0.00127 0.00219 -0.00038 83 4YZ 0.00405 0.00222 0.00223 0.00041 0.00526 84 10 H 1S 0.02729 -0.04382 -0.03673 -0.01562 -0.03722 85 2S 0.00556 -0.00929 -0.01280 -0.00572 -0.01438 86 11 C 1S 0.04535 0.08055 0.03951 -0.01496 0.03816 87 2S -0.08802 -0.15594 -0.07759 0.02980 -0.07690 88 2PX -0.00386 0.01391 -0.00927 0.01336 0.00806 89 2PY -0.05649 0.05465 0.04650 0.02001 0.10487 90 2PZ 0.04542 -0.00487 -0.05345 -0.00185 -0.08815 91 3S -0.05856 -0.11828 -0.07171 0.02407 -0.06760 92 3PX -0.00099 0.00360 -0.00480 0.00369 0.00190 93 3PY -0.01654 0.00379 0.00594 0.00587 0.02245 94 3PZ 0.00517 -0.00174 -0.01234 0.00405 -0.02586 95 4XX 0.00420 0.00843 0.00329 -0.00096 0.00282 96 4YY 0.00413 -0.00387 -0.00258 -0.00140 -0.00278 97 4ZZ -0.00746 0.00197 0.00424 0.00064 0.00580 98 4XY -0.00032 -0.00021 0.00061 0.00114 0.00009 99 4XZ 0.00101 -0.00133 0.00127 -0.00219 -0.00038 100 4YZ 0.00405 -0.00222 -0.00223 0.00041 -0.00526 101 12 H 1S -0.02728 -0.04382 -0.03673 0.01562 -0.03722 102 2S -0.00556 -0.00929 -0.01280 0.00572 -0.01438 103 13 H 1S -0.07668 0.00131 0.03361 0.00466 0.10461 104 2S -0.01724 -0.00098 0.01086 0.00271 0.04856 105 14 H 1S 0.07668 0.00131 0.03361 -0.00466 0.10461 106 2S 0.01724 -0.00098 0.01086 -0.00271 0.04856 107 15 C 1S 0.04865 0.03868 -0.03149 0.08934 0.05142 108 2S -0.09473 -0.07645 0.06085 -0.18699 -0.10593 109 2PX -0.05614 0.01662 0.13348 0.01573 0.00484 110 2PY -0.04787 0.01409 -0.05438 -0.09515 0.13481 111 2PZ -0.02025 -0.01203 -0.00565 0.01753 0.09577 112 3S -0.08720 -0.06301 0.07013 -0.17684 -0.10519 113 3PX -0.01502 0.00453 0.03601 -0.00201 -0.00584 114 3PY -0.00587 0.00501 -0.01384 -0.02256 0.04485 115 3PZ -0.00556 -0.00546 0.00307 0.01293 0.02820 116 4XX -0.00054 0.00353 -0.01024 0.00136 0.01100 117 4YY 0.00555 -0.00101 0.00281 0.01019 -0.00446 118 4ZZ -0.00203 0.00015 0.00199 -0.00217 0.00115 119 4XY -0.00431 0.00088 0.00616 0.00294 -0.00179 120 4XZ -0.00546 -0.00001 0.00777 0.00115 0.00173 121 4YZ -0.00122 0.00051 -0.00209 0.00241 0.00515 122 16 H 1S -0.03262 -0.01767 0.02283 -0.08945 -0.05931 123 2S -0.00776 -0.00313 0.00690 -0.03107 -0.02785 124 17 C 1S -0.04864 0.03868 -0.03149 -0.08934 0.05142 125 2S 0.09471 -0.07645 0.06085 0.18699 -0.10593 126 2PX 0.05614 0.01662 0.13348 -0.01573 0.00484 127 2PY -0.04787 -0.01409 0.05438 -0.09515 -0.13481 128 2PZ 0.02026 -0.01203 -0.00565 -0.01753 0.09577 129 3S 0.08719 -0.06301 0.07012 0.17684 -0.10519 130 3PX 0.01502 0.00453 0.03601 0.00201 -0.00585 131 3PY -0.00587 -0.00501 0.01384 -0.02256 -0.04484 132 3PZ 0.00556 -0.00546 0.00307 -0.01293 0.02821 133 4XX 0.00054 0.00353 -0.01024 -0.00136 0.01100 134 4YY -0.00555 -0.00101 0.00281 -0.01019 -0.00446 135 4ZZ 0.00203 0.00015 0.00199 0.00217 0.00115 136 4XY -0.00431 -0.00088 -0.00616 0.00294 0.00179 137 4XZ 0.00547 -0.00001 0.00777 -0.00115 0.00173 138 4YZ -0.00122 -0.00051 0.00209 0.00241 -0.00515 139 18 H 1S 0.03262 -0.01767 0.02283 0.08945 -0.05931 140 2S 0.00776 -0.00313 0.00690 0.03107 -0.02785 141 19 C 1S 0.00000 -0.04559 -0.12214 0.00000 0.04490 142 2S 0.00001 0.09455 0.25893 0.00000 -0.09479 143 2PX 0.00000 -0.00942 -0.07130 0.00000 0.02589 144 2PY 0.05359 0.00000 0.00000 0.17163 0.00000 145 2PZ 0.00000 -0.00740 0.05837 0.00000 -0.01113 146 3S 0.00001 0.06788 0.23550 0.00000 -0.09467 147 3PX 0.00000 -0.00546 -0.02579 0.00000 0.00788 148 3PY 0.00730 0.00000 0.00000 0.04218 0.00000 149 3PZ 0.00000 0.00220 0.02678 0.00000 -0.00592 150 4XX 0.00000 -0.00285 -0.00040 0.00000 -0.00241 151 4YY 0.00000 0.00114 -0.00937 0.00000 0.00838 152 4ZZ 0.00000 -0.00152 0.00033 0.00000 -0.00256 153 4XY 0.00457 0.00000 0.00000 0.01066 0.00000 154 4XZ 0.00000 0.00068 0.00702 0.00000 -0.00019 155 4YZ -0.00539 0.00000 0.00000 -0.01218 0.00000 156 20 H 1S 0.00000 0.02433 0.11017 0.00000 -0.04131 157 2S 0.00000 0.00336 0.03091 0.00000 -0.01361 158 21 H 1S 0.00000 0.03252 0.11393 0.00000 -0.04640 159 2S 0.00000 0.00777 0.03723 0.00000 -0.01719 160 22 O 1S 0.02469 -0.00587 0.05297 0.02651 -0.03986 161 2S -0.05582 0.01209 -0.12054 -0.06208 0.09227 162 2PX 0.04004 -0.05820 -0.09850 0.16412 0.02204 163 2PY -0.01930 0.01888 0.06014 -0.05075 -0.07239 164 2PZ -0.01357 0.02592 0.07654 -0.09331 0.01378 165 3S -0.06975 0.02186 -0.16813 -0.08070 0.12793 166 3PX 0.01586 -0.02418 -0.04486 0.07655 0.00580 167 3PY -0.00840 0.01054 0.02877 -0.02004 -0.03817 168 3PZ -0.00627 0.01089 0.03426 -0.04237 0.01071 169 4XX 0.00342 -0.00345 -0.00001 0.00780 0.00097 170 4YY -0.00071 0.00232 0.00751 -0.00304 -0.00625 171 4ZZ 0.00068 -0.00045 0.00243 -0.00031 -0.00048 172 4XY 0.00152 -0.00439 -0.00524 0.00588 -0.00263 173 4XZ 0.00000 0.00011 0.00022 -0.00225 0.00216 174 4YZ -0.00101 0.00249 0.00561 -0.00404 0.00129 175 23 O 1S -0.02470 -0.00587 0.05297 -0.02651 -0.03986 176 2S 0.05582 0.01209 -0.12054 0.06208 0.09227 177 2PX -0.04005 -0.05820 -0.09849 -0.16413 0.02204 178 2PY -0.01930 -0.01888 -0.06013 -0.05075 0.07239 179 2PZ 0.01357 0.02592 0.07654 0.09331 0.01378 180 3S 0.06975 0.02186 -0.16813 0.08070 0.12793 181 3PX -0.01587 -0.02418 -0.04485 -0.07655 0.00580 182 3PY -0.00840 -0.01054 -0.02877 -0.02004 0.03817 183 3PZ 0.00627 0.01089 0.03426 0.04238 0.01071 184 4XX -0.00342 -0.00345 -0.00001 -0.00780 0.00097 185 4YY 0.00071 0.00232 0.00751 0.00304 -0.00625 186 4ZZ -0.00068 -0.00045 0.00243 0.00031 -0.00048 187 4XY 0.00152 0.00439 0.00524 0.00588 0.00263 188 4XZ 0.00000 0.00011 0.00022 0.00225 0.00216 189 4YZ -0.00101 -0.00249 -0.00561 -0.00404 -0.00129 21 22 23 24 25 O O O O O Eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 1 1 C 1S 0.07810 -0.00212 -0.04027 -0.00899 0.00243 2 2S -0.15748 0.00600 0.08297 0.01887 -0.00366 3 2PX -0.02027 -0.01464 0.08874 0.07364 0.06536 4 2PY 0.07796 0.06291 -0.03828 -0.02193 -0.07578 5 2PZ 0.03454 0.04498 -0.01113 -0.09055 0.06738 6 3S -0.16079 -0.00474 0.09328 0.02708 -0.01056 7 3PX -0.00829 0.00246 0.03679 0.02602 0.02827 8 3PY 0.03000 0.02259 -0.01964 -0.00894 -0.02748 9 3PZ 0.01453 0.01430 -0.00433 -0.03751 0.02595 10 4XX -0.00061 0.00016 -0.00299 -0.00147 0.00240 11 4YY 0.00905 0.00043 -0.00525 0.00108 -0.00035 12 4ZZ -0.00298 -0.00261 0.00458 0.00331 0.00095 13 4XY 0.00275 -0.00312 -0.00723 0.00094 0.00154 14 4XZ -0.00421 -0.00187 0.00425 0.00346 0.00216 15 4YZ -0.00319 0.00108 0.00122 0.00015 -0.00233 16 2 C 1S -0.02986 0.00550 0.05750 0.01143 -0.01566 17 2S 0.06251 -0.01371 -0.12264 -0.01636 0.03683 18 2PX -0.04759 -0.01205 0.04365 -0.08312 0.05351 19 2PY -0.00456 0.13817 0.04592 -0.07400 -0.11277 20 2PZ 0.13669 0.03509 0.08437 -0.02328 0.06426 21 3S 0.06619 -0.00523 -0.12700 -0.06073 0.03068 22 3PX -0.01389 0.00480 0.01467 -0.02076 0.03557 23 3PY -0.00286 0.06953 0.03365 -0.05404 -0.06525 24 3PZ 0.04209 0.01064 0.03578 -0.00116 0.02237 25 4XX -0.00895 0.00118 0.00500 0.00400 -0.00088 26 4YY 0.00192 -0.00044 -0.00616 -0.00007 0.00345 27 4ZZ 0.00484 -0.00394 0.00799 0.00067 -0.00093 28 4XY -0.00155 -0.00179 0.00102 -0.00369 -0.00104 29 4XZ 0.00115 -0.00148 -0.00280 -0.00080 -0.00113 30 4YZ 0.00481 0.00151 0.00298 -0.00232 -0.00139 31 3 C 1S 0.02986 0.00550 -0.05750 0.01144 -0.01566 32 2S -0.06252 -0.01371 0.12264 -0.01637 0.03684 33 2PX 0.04759 -0.01205 -0.04366 -0.08311 0.05351 34 2PY -0.00457 -0.13817 0.04592 0.07400 0.11277 35 2PZ -0.13670 0.03510 -0.08437 -0.02327 0.06426 36 3S -0.06620 -0.00524 0.12700 -0.06074 0.03069 37 3PX 0.01389 0.00480 -0.01467 -0.02075 0.03557 38 3PY -0.00286 -0.06953 0.03365 0.05404 0.06525 39 3PZ -0.04209 0.01064 -0.03578 -0.00116 0.02237 40 4XX 0.00895 0.00118 -0.00500 0.00400 -0.00088 41 4YY -0.00192 -0.00044 0.00616 -0.00007 0.00345 42 4ZZ -0.00483 -0.00394 -0.00799 0.00067 -0.00093 43 4XY -0.00155 0.00179 0.00102 0.00369 0.00104 44 4XZ -0.00115 -0.00148 0.00280 -0.00080 -0.00113 45 4YZ 0.00481 -0.00152 0.00298 0.00231 0.00139 46 4 C 1S -0.07810 -0.00212 0.04027 -0.00899 0.00243 47 2S 0.15748 0.00600 -0.08297 0.01888 -0.00366 48 2PX 0.02028 -0.01464 -0.08873 0.07365 0.06536 49 2PY 0.07796 -0.06291 -0.03828 0.02193 0.07578 50 2PZ -0.03454 0.04498 0.01112 -0.09055 0.06737 51 3S 0.16080 -0.00474 -0.09328 0.02709 -0.01056 52 3PX 0.00830 0.00246 -0.03679 0.02602 0.02827 53 3PY 0.03000 -0.02259 -0.01964 0.00894 0.02748 54 3PZ -0.01453 0.01430 0.00433 -0.03751 0.02595 55 4XX 0.00061 0.00016 0.00299 -0.00147 0.00240 56 4YY -0.00905 0.00043 0.00525 0.00107 -0.00035 57 4ZZ 0.00298 -0.00261 -0.00458 0.00331 0.00095 58 4XY 0.00275 0.00312 -0.00723 -0.00094 -0.00154 59 4XZ 0.00421 -0.00187 -0.00425 0.00346 0.00216 60 4YZ -0.00319 -0.00108 0.00122 -0.00015 0.00233 61 5 H 1S -0.07287 -0.00470 0.07860 0.02032 0.06066 62 2S -0.02862 -0.00692 0.04556 0.01414 0.04416 63 6 H 1S -0.08989 -0.03397 0.05210 0.05964 -0.02035 64 2S -0.03788 -0.02633 0.02778 0.03758 -0.01439 65 7 H 1S 0.07287 -0.00469 -0.07860 0.02032 0.06066 66 2S 0.02862 -0.00692 -0.04556 0.01414 0.04416 67 8 H 1S 0.08989 -0.03397 -0.05210 0.05965 -0.02035 68 2S 0.03788 -0.02633 -0.02777 0.03759 -0.01439 69 9 C 1S -0.08631 0.01813 -0.06264 -0.00048 0.00472 70 2S 0.17556 -0.03762 0.12876 -0.00359 -0.00966 71 2PX -0.00476 -0.00328 0.00229 -0.05999 0.01841 72 2PY -0.11845 0.05299 -0.08794 -0.05409 -0.13770 73 2PZ -0.00770 -0.13854 0.07832 0.09767 0.04557 74 3S 0.14855 -0.04798 0.12541 0.02081 0.00477 75 3PX -0.00305 -0.00466 0.00347 -0.03065 0.01082 76 3PY -0.04449 0.01840 -0.03864 -0.01336 -0.03887 77 3PZ 0.00955 -0.04146 0.03504 0.02247 0.00986 78 4XX -0.00713 0.00202 -0.00444 0.00077 0.00077 79 4YY -0.00662 -0.00319 -0.00527 0.00023 -0.00015 80 4ZZ 0.00676 -0.00029 0.00183 0.00093 0.00413 81 4XY 0.00054 -0.00037 0.00010 -0.00139 -0.00011 82 4XZ -0.00037 0.00143 -0.00153 0.00373 -0.00137 83 4YZ -0.00249 -0.00111 -0.01079 0.00025 0.00185 84 10 H 1S 0.09867 -0.08767 0.12221 0.05948 0.05707 85 2S 0.04083 -0.05364 0.07115 0.04547 0.04476 86 11 C 1S 0.08631 0.01813 0.06264 -0.00049 0.00472 87 2S -0.17556 -0.03762 -0.12876 -0.00358 -0.00966 88 2PX 0.00476 -0.00328 -0.00230 -0.05999 0.01841 89 2PY -0.11846 -0.05299 -0.08794 0.05410 0.13770 90 2PZ 0.00771 -0.13854 -0.07831 0.09767 0.04557 91 3S -0.14854 -0.04798 -0.12541 0.02082 0.00477 92 3PX 0.00305 -0.00466 -0.00347 -0.03065 0.01082 93 3PY -0.04449 -0.01840 -0.03864 0.01337 0.03887 94 3PZ -0.00954 -0.04146 -0.03504 0.02248 0.00986 95 4XX 0.00713 0.00202 0.00444 0.00077 0.00077 96 4YY 0.00662 -0.00319 0.00527 0.00023 -0.00015 97 4ZZ -0.00676 -0.00029 -0.00183 0.00093 0.00413 98 4XY 0.00054 0.00037 0.00010 0.00139 0.00011 99 4XZ 0.00037 0.00143 0.00153 0.00373 -0.00137 100 4YZ -0.00249 0.00111 -0.01079 -0.00025 -0.00185 101 12 H 1S -0.09867 -0.08767 -0.12221 0.05949 0.05707 102 2S -0.04082 -0.05364 -0.07115 0.04548 0.04476 103 13 H 1S -0.02822 -0.07415 0.07640 0.02992 0.07676 104 2S -0.01113 -0.03788 0.03414 0.01317 0.03824 105 14 H 1S 0.02822 -0.07415 -0.07640 0.02992 0.07676 106 2S 0.01113 -0.03788 -0.03414 0.01317 0.03824 107 15 C 1S -0.03148 0.00839 0.00575 -0.01116 -0.00721 108 2S 0.06761 -0.01905 -0.01342 0.02154 0.01405 109 2PX -0.00837 -0.01105 0.14199 -0.01256 -0.07745 110 2PY 0.03331 -0.12212 -0.00253 0.02504 -0.13782 111 2PZ -0.04609 0.15898 0.02620 0.10714 -0.01553 112 3S 0.05462 -0.02207 -0.00771 0.04422 0.02314 113 3PX 0.01286 -0.00597 0.04461 0.01287 -0.02827 114 3PY 0.01167 -0.04433 -0.00329 0.01001 -0.05647 115 3PZ -0.02085 0.06789 0.01226 0.05826 -0.00003 116 4XX 0.00074 0.00262 -0.00414 -0.00277 -0.00020 117 4YY -0.00398 -0.00023 0.00269 -0.00005 0.00360 118 4ZZ -0.00114 -0.00551 0.00243 0.00066 -0.00353 119 4XY -0.00123 0.00023 0.01170 0.00056 0.01148 120 4XZ -0.00234 -0.00146 0.00707 -0.00577 -0.00217 121 4YZ -0.00379 -0.00176 0.00148 0.00192 -0.00129 122 16 H 1S 0.05033 -0.10485 -0.01101 -0.03480 -0.01670 123 2S 0.02346 -0.06304 -0.00738 -0.01859 -0.01507 124 17 C 1S 0.03148 0.00839 -0.00575 -0.01116 -0.00721 125 2S -0.06760 -0.01905 0.01342 0.02154 0.01405 126 2PX 0.00837 -0.01105 -0.14199 -0.01255 -0.07745 127 2PY 0.03332 0.12212 -0.00253 -0.02504 0.13782 128 2PZ 0.04609 0.15898 -0.02619 0.10714 -0.01553 129 3S -0.05461 -0.02207 0.00771 0.04422 0.02314 130 3PX -0.01286 -0.00597 -0.04460 0.01287 -0.02827 131 3PY 0.01167 0.04433 -0.00329 -0.01001 0.05647 132 3PZ 0.02084 0.06789 -0.01225 0.05826 -0.00003 133 4XX -0.00074 0.00262 0.00414 -0.00277 -0.00020 134 4YY 0.00398 -0.00023 -0.00269 -0.00005 0.00360 135 4ZZ 0.00114 -0.00551 -0.00243 0.00066 -0.00353 136 4XY -0.00123 -0.00023 0.01170 -0.00056 -0.01148 137 4XZ 0.00234 -0.00146 -0.00707 -0.00577 -0.00217 138 4YZ -0.00379 0.00176 0.00148 -0.00192 0.00129 139 18 H 1S -0.05033 -0.10485 0.01100 -0.03480 -0.01670 140 2S -0.02346 -0.06304 0.00738 -0.01859 -0.01507 141 19 C 1S 0.00000 0.01609 0.00000 -0.01779 -0.01092 142 2S 0.00000 -0.03426 0.00000 0.03636 0.02728 143 2PX 0.00000 0.15908 0.00001 0.11960 0.12668 144 2PY -0.05331 0.00000 0.16507 -0.00001 0.00000 145 2PZ 0.00000 -0.00032 0.00001 0.26012 -0.14402 146 3S 0.00000 -0.04217 0.00000 0.04563 0.00797 147 3PX 0.00000 0.05773 0.00000 0.05356 0.04181 148 3PY -0.01360 0.00000 0.05775 0.00000 0.00000 149 3PZ 0.00000 0.00988 0.00001 0.10143 -0.05018 150 4XX 0.00000 0.00131 0.00000 0.00024 0.00324 151 4YY 0.00000 0.00381 0.00000 -0.00773 -0.00193 152 4ZZ 0.00000 -0.00206 0.00000 0.00664 -0.00161 153 4XY -0.00376 0.00000 0.00737 0.00000 0.00000 154 4XZ 0.00000 -0.00733 0.00000 0.00244 -0.01221 155 4YZ 0.00269 0.00000 -0.00759 0.00000 0.00000 156 20 H 1S 0.00000 -0.00895 0.00001 0.15278 -0.05631 157 2S 0.00000 -0.01358 0.00001 0.09484 -0.04492 158 21 H 1S 0.00000 -0.08698 0.00000 -0.07172 -0.03369 159 2S 0.00000 -0.04947 0.00000 -0.04629 -0.03053 160 22 O 1S -0.00375 0.01036 -0.00351 0.01727 0.03984 161 2S 0.01091 -0.02095 0.00717 -0.03894 -0.08801 162 2PX -0.04484 0.05171 0.15332 0.14585 -0.00392 163 2PY 0.01479 0.09121 -0.04240 -0.01397 0.21848 164 2PZ 0.04553 0.06882 -0.12205 0.12430 -0.02877 165 3S 0.00216 -0.04106 0.01912 -0.06474 -0.15133 166 3PX -0.02466 0.02844 0.07558 0.07978 0.00229 167 3PY 0.00406 0.05032 -0.01795 -0.00670 0.12906 168 3PZ 0.02463 0.03589 -0.06127 0.07401 -0.02048 169 4XX -0.00151 -0.00261 0.00224 0.00288 -0.00637 170 4YY 0.00151 0.00718 -0.00239 -0.00189 0.01770 171 4ZZ 0.00069 -0.00295 -0.00088 0.00258 -0.00398 172 4XY -0.00179 0.00877 0.00545 0.00789 0.00744 173 4XZ 0.00228 0.00514 -0.00172 0.00316 0.00161 174 4YZ 0.00180 0.00293 -0.00475 0.00904 -0.00364 175 23 O 1S 0.00375 0.01036 0.00351 0.01727 0.03984 176 2S -0.01091 -0.02095 -0.00717 -0.03894 -0.08801 177 2PX 0.04484 0.05171 -0.15330 0.14586 -0.00393 178 2PY 0.01478 -0.09121 -0.04240 0.01398 -0.21848 179 2PZ -0.04553 0.06882 0.12206 0.12429 -0.02877 180 3S -0.00217 -0.04106 -0.01912 -0.06473 -0.15133 181 3PX 0.02466 0.02844 -0.07557 0.07978 0.00229 182 3PY 0.00406 -0.05032 -0.01794 0.00670 -0.12906 183 3PZ -0.02463 0.03589 0.06128 0.07400 -0.02047 184 4XX 0.00151 -0.00261 -0.00224 0.00288 -0.00637 185 4YY -0.00151 0.00718 0.00239 -0.00189 0.01770 186 4ZZ -0.00069 -0.00295 0.00088 0.00258 -0.00398 187 4XY -0.00179 -0.00877 0.00545 -0.00789 -0.00744 188 4XZ -0.00228 0.00514 0.00172 0.00316 0.00161 189 4YZ 0.00180 -0.00293 -0.00475 -0.00904 0.00364 26 27 28 29 30 O O O O O Eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 1 1 C 1S -0.00151 -0.00223 -0.00206 -0.01198 -0.01849 2 2S 0.00353 0.00393 0.00240 0.02661 0.03424 3 2PX 0.13096 -0.02258 -0.14049 -0.03735 -0.02042 4 2PY 0.00742 0.00475 0.01245 0.16506 0.00660 5 2PZ 0.18752 -0.06495 0.11667 0.09896 -0.03226 6 3S 0.00343 0.01344 0.02014 0.04272 0.09709 7 3PX 0.05870 -0.01773 -0.07162 -0.02361 -0.00946 8 3PY 0.00280 0.01461 0.00391 0.06848 0.02640 9 3PZ 0.08595 -0.03087 0.05877 0.03605 -0.01160 10 4XX 0.00411 -0.00049 0.00222 0.00183 0.00300 11 4YY 0.00033 -0.00168 -0.00026 0.00447 -0.00635 12 4ZZ -0.00422 0.00137 -0.00610 -0.00983 0.00195 13 4XY -0.00144 0.00050 0.00034 -0.00175 -0.00253 14 4XZ 0.00462 0.00087 -0.00335 0.00049 -0.00130 15 4YZ -0.00192 0.00507 -0.00066 -0.00047 0.00426 16 2 C 1S 0.00809 0.02627 -0.00076 0.00204 -0.00399 17 2S -0.01577 -0.05247 0.00270 -0.00550 0.01641 18 2PX 0.02321 -0.02664 0.14829 -0.02669 -0.09755 19 2PY 0.00379 0.06697 0.01677 0.07568 0.25753 20 2PZ 0.09218 -0.06888 -0.06526 -0.02548 -0.02044 21 3S -0.02456 -0.09837 -0.01055 0.00441 0.00026 22 3PX 0.00874 -0.00510 0.04956 -0.02042 -0.05339 23 3PY 0.00073 0.01141 0.00053 0.04090 0.07302 24 3PZ 0.03402 -0.04129 -0.01927 0.01936 -0.00163 25 4XX 0.00423 -0.00078 -0.00004 0.00260 0.00852 26 4YY -0.00054 -0.00645 -0.00082 -0.00511 -0.01491 27 4ZZ -0.00194 0.00988 -0.00001 -0.00025 0.00496 28 4XY 0.00193 -0.00057 0.00743 0.00186 -0.00358 29 4XZ 0.00371 0.00260 -0.00008 0.00206 0.00056 30 4YZ 0.00494 -0.00216 -0.00282 -0.01012 0.00015 31 3 C 1S 0.00809 -0.02627 -0.00076 0.00204 0.00399 32 2S -0.01577 0.05247 0.00270 -0.00550 -0.01641 33 2PX 0.02321 0.02664 0.14829 -0.02670 0.09755 34 2PY -0.00379 0.06697 -0.01677 -0.07569 0.25752 35 2PZ 0.09218 0.06889 -0.06525 -0.02548 0.02043 36 3S -0.02456 0.09836 -0.01054 0.00441 -0.00026 37 3PX 0.00874 0.00510 0.04956 -0.02042 0.05338 38 3PY -0.00073 0.01142 -0.00053 -0.04091 0.07302 39 3PZ 0.03402 0.04129 -0.01927 0.01936 0.00163 40 4XX 0.00423 0.00078 -0.00004 0.00260 -0.00852 41 4YY -0.00054 0.00645 -0.00082 -0.00511 0.01491 42 4ZZ -0.00194 -0.00988 -0.00001 -0.00025 -0.00496 43 4XY -0.00193 -0.00057 -0.00743 -0.00186 -0.00358 44 4XZ 0.00371 -0.00260 -0.00008 0.00206 -0.00056 45 4YZ -0.00494 -0.00216 0.00282 0.01012 0.00015 46 4 C 1S -0.00151 0.00223 -0.00206 -0.01198 0.01849 47 2S 0.00353 -0.00393 0.00240 0.02661 -0.03424 48 2PX 0.13096 0.02258 -0.14049 -0.03736 0.02042 49 2PY -0.00742 0.00475 -0.01245 -0.16506 0.00659 50 2PZ 0.18752 0.06496 0.11668 0.09896 0.03226 51 3S 0.00343 -0.01344 0.02014 0.04272 -0.09709 52 3PX 0.05870 0.01773 -0.07161 -0.02361 0.00946 53 3PY -0.00280 0.01461 -0.00391 -0.06848 0.02640 54 3PZ 0.08595 0.03088 0.05877 0.03605 0.01160 55 4XX 0.00411 0.00049 0.00222 0.00183 -0.00300 56 4YY 0.00033 0.00168 -0.00026 0.00447 0.00635 57 4ZZ -0.00422 -0.00137 -0.00610 -0.00983 -0.00195 58 4XY 0.00144 0.00050 -0.00034 0.00175 -0.00253 59 4XZ 0.00462 -0.00087 -0.00335 0.00049 0.00130 60 4YZ 0.00192 0.00507 0.00066 0.00047 0.00426 61 5 H 1S 0.11207 -0.02783 -0.03337 -0.01080 -0.00344 62 2S 0.07821 -0.01642 -0.02613 -0.00431 -0.00937 63 6 H 1S -0.09596 0.04114 -0.07115 -0.08826 0.03441 64 2S -0.06771 0.03688 -0.05362 -0.08824 0.02274 65 7 H 1S 0.11207 0.02784 -0.03337 -0.01080 0.00344 66 2S 0.07821 0.01642 -0.02613 -0.00431 0.00937 67 8 H 1S -0.09595 -0.04114 -0.07115 -0.08826 -0.03442 68 2S -0.06771 -0.03689 -0.05363 -0.08824 -0.02275 69 9 C 1S 0.00422 -0.03343 0.00418 0.01879 -0.01535 70 2S -0.01095 0.06672 -0.01154 -0.04021 0.02774 71 2PX 0.03366 -0.01002 0.06799 -0.00861 -0.01910 72 2PY -0.00273 -0.04599 0.00896 -0.24434 0.00185 73 2PZ -0.08950 0.09959 0.07150 0.14316 -0.07092 74 3S -0.00303 0.10994 -0.00776 -0.05635 0.10404 75 3PX 0.01581 -0.00075 0.03107 -0.00092 -0.01544 76 3PY -0.00067 -0.01464 0.00582 -0.06979 0.04317 77 3PZ -0.03357 0.01303 0.02630 0.05978 -0.03415 78 4XX 0.00178 -0.00345 0.00151 0.00170 -0.00067 79 4YY -0.00134 -0.00267 -0.00058 -0.00565 -0.00807 80 4ZZ -0.00183 0.00300 -0.00016 0.01194 0.00478 81 4XY 0.00082 0.00108 0.00191 0.00089 0.00159 82 4XZ -0.00178 -0.00029 -0.00533 -0.00080 0.00252 83 4YZ 0.00093 -0.01137 -0.00073 -0.00397 0.00168 84 10 H 1S -0.04650 0.10417 0.02510 0.14148 -0.02104 85 2S -0.03223 0.08304 0.02281 0.12772 -0.01642 86 11 C 1S 0.00422 0.03343 0.00418 0.01879 0.01535 87 2S -0.01094 -0.06672 -0.01154 -0.04021 -0.02774 88 2PX 0.03366 0.01001 0.06799 -0.00861 0.01910 89 2PY 0.00273 -0.04599 -0.00896 0.24434 0.00186 90 2PZ -0.08950 -0.09959 0.07149 0.14315 0.07092 91 3S -0.00302 -0.10994 -0.00777 -0.05635 -0.10404 92 3PX 0.01581 0.00075 0.03107 -0.00092 0.01544 93 3PY 0.00067 -0.01464 -0.00582 0.06979 0.04317 94 3PZ -0.03357 -0.01303 0.02630 0.05978 0.03415 95 4XX 0.00178 0.00345 0.00151 0.00170 0.00067 96 4YY -0.00134 0.00267 -0.00058 -0.00565 0.00807 97 4ZZ -0.00183 -0.00300 -0.00016 0.01194 -0.00478 98 4XY -0.00082 0.00108 -0.00191 -0.00089 0.00159 99 4XZ -0.00178 0.00029 -0.00533 -0.00080 -0.00252 100 4YZ -0.00093 -0.01137 0.00073 0.00397 0.00168 101 12 H 1S -0.04649 -0.10417 0.02510 0.14148 0.02104 102 2S -0.03223 -0.08304 0.02280 0.12772 0.01642 103 13 H 1S -0.00814 0.06812 -0.01168 -0.05123 0.16379 104 2S -0.00298 0.05191 -0.01038 -0.03563 0.15585 105 14 H 1S -0.00814 -0.06812 -0.01168 -0.05122 -0.16379 106 2S -0.00297 -0.05191 -0.01039 -0.03562 -0.15586 107 15 C 1S -0.01821 0.03727 0.01272 -0.01078 0.02536 108 2S 0.03993 -0.07781 -0.02717 0.02577 -0.05351 109 2PX -0.09123 -0.13108 0.02412 0.05257 -0.07137 110 2PY 0.03183 -0.03394 0.01708 -0.05106 0.00780 111 2PZ -0.04621 0.16988 -0.13940 0.09361 -0.17299 112 3S 0.05254 -0.11302 -0.03996 0.03826 -0.10332 113 3PX -0.04186 -0.06491 0.02299 0.03013 -0.04803 114 3PY 0.01738 0.00035 0.00602 -0.01159 0.04514 115 3PZ -0.01613 0.06518 -0.06706 0.02611 -0.06302 116 4XX -0.00453 0.01152 0.00033 0.00074 -0.00185 117 4YY 0.00073 0.00403 -0.00093 0.00277 0.00807 118 4ZZ 0.00326 -0.00976 0.00501 -0.00591 -0.00076 119 4XY -0.00457 -0.00987 0.00111 -0.00500 -0.00214 120 4XZ -0.00124 -0.00504 -0.00445 0.00302 -0.00072 121 4YZ 0.00081 0.01364 -0.00155 0.00084 -0.00717 122 16 H 1S 0.04059 -0.14904 0.06928 -0.05643 0.07024 123 2S 0.02182 -0.11059 0.05151 -0.06308 0.06728 124 17 C 1S -0.01821 -0.03728 0.01272 -0.01077 -0.02536 125 2S 0.03993 0.07781 -0.02717 0.02577 0.05351 126 2PX -0.09124 0.13108 0.02412 0.05256 0.07136 127 2PY -0.03183 -0.03394 -0.01708 0.05106 0.00780 128 2PZ -0.04621 -0.16987 -0.13940 0.09360 0.17299 129 3S 0.05254 0.11303 -0.03996 0.03825 0.10332 130 3PX -0.04187 0.06491 0.02300 0.03013 0.04803 131 3PY -0.01738 0.00035 -0.00602 0.01159 0.04514 132 3PZ -0.01613 -0.06518 -0.06706 0.02611 0.06302 133 4XX -0.00453 -0.01152 0.00033 0.00074 0.00185 134 4YY 0.00073 -0.00403 -0.00093 0.00277 -0.00807 135 4ZZ 0.00326 0.00976 0.00501 -0.00591 0.00076 136 4XY 0.00457 -0.00987 -0.00111 0.00500 -0.00214 137 4XZ -0.00124 0.00504 -0.00445 0.00302 0.00072 138 4YZ -0.00081 0.01364 0.00155 -0.00084 -0.00717 139 18 H 1S 0.04059 0.14904 0.06928 -0.05643 -0.07024 140 2S 0.02182 0.11059 0.05151 -0.06308 -0.06729 141 19 C 1S -0.02277 0.00000 0.00552 0.01067 0.00000 142 2S 0.04720 0.00000 -0.01251 -0.02576 0.00000 143 2PX -0.12629 -0.00001 0.26390 -0.11345 0.00000 144 2PY 0.00000 -0.16876 0.00000 0.00000 -0.04071 145 2PZ 0.19385 0.00000 0.15258 -0.02819 0.00000 146 3S 0.06403 0.00000 -0.01071 -0.03020 0.00000 147 3PX -0.04720 0.00000 0.10147 -0.04454 0.00000 148 3PY 0.00000 -0.07353 0.00000 0.00000 -0.00903 149 3PZ 0.07317 0.00000 0.06165 -0.01214 0.00000 150 4XX 0.00559 0.00000 -0.01849 0.00456 0.00000 151 4YY -0.01710 0.00000 0.01183 0.00109 0.00000 152 4ZZ 0.01039 0.00000 0.00510 -0.00438 0.00000 153 4XY 0.00000 -0.00331 0.00000 0.00000 -0.00934 154 4XZ 0.00787 0.00000 -0.00512 0.00443 0.00000 155 4YZ 0.00000 0.01021 0.00000 0.00000 -0.00451 156 20 H 1S 0.12079 0.00000 0.08981 -0.03530 0.00000 157 2S 0.07960 0.00000 0.06846 -0.01864 0.00000 158 21 H 1S 0.06646 0.00000 -0.18356 0.05946 0.00000 159 2S 0.04380 0.00000 -0.14393 0.05349 0.00000 160 22 O 1S 0.01065 0.01215 -0.01399 -0.01283 0.01231 161 2S -0.02378 -0.02889 0.02942 0.02416 -0.02885 162 2PX 0.10446 -0.19633 -0.03371 -0.00758 0.08768 163 2PY -0.08511 0.05387 0.00993 -0.07617 0.06040 164 2PZ -0.04059 0.05037 0.09593 0.00526 0.13663 165 3S -0.04974 -0.04944 0.07035 0.06456 -0.03823 166 3PX 0.05091 -0.10046 -0.01082 -0.00356 0.06487 167 3PY -0.04748 0.02569 0.00630 -0.04522 0.03736 168 3PZ -0.01739 0.01700 0.05599 0.00438 0.08689 169 4XX 0.00623 -0.00271 -0.00900 0.00289 0.00386 170 4YY -0.00621 0.00209 -0.00001 -0.00673 0.00067 171 4ZZ 0.00459 0.00342 0.00328 -0.00315 -0.00291 172 4XY 0.00184 -0.00650 0.00114 -0.00122 0.00528 173 4XZ -0.00364 -0.00375 -0.00070 0.00099 0.00500 174 4YZ -0.00016 0.00199 0.00697 -0.00097 0.00532 175 23 O 1S 0.01065 -0.01215 -0.01399 -0.01283 -0.01231 176 2S -0.02378 0.02889 0.02942 0.02416 0.02885 177 2PX 0.10445 0.19633 -0.03371 -0.00758 -0.08768 178 2PY 0.08511 0.05387 -0.00993 0.07616 0.06040 179 2PZ -0.04059 -0.05038 0.09592 0.00526 -0.13663 180 3S -0.04974 0.04944 0.07035 0.06456 0.03823 181 3PX 0.05091 0.10046 -0.01082 -0.00356 -0.06487 182 3PY 0.04748 0.02569 -0.00630 0.04522 0.03736 183 3PZ -0.01739 -0.01700 0.05599 0.00438 -0.08689 184 4XX 0.00623 0.00271 -0.00900 0.00289 -0.00386 185 4YY -0.00621 -0.00209 -0.00001 -0.00673 -0.00067 186 4ZZ 0.00459 -0.00342 0.00328 -0.00315 0.00291 187 4XY -0.00184 -0.00650 -0.00114 0.00122 0.00528 188 4XZ -0.00364 0.00375 -0.00070 0.00099 -0.00500 189 4YZ 0.00016 0.00199 -0.00697 0.00097 0.00532 31 32 33 34 35 O O O O O Eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 1 1 C 1S 0.00987 0.00261 0.00479 -0.01174 -0.00582 2 2S -0.02081 -0.00366 -0.00985 0.02973 0.00872 3 2PX 0.17346 0.04865 0.07902 0.02341 -0.23086 4 2PY -0.06673 -0.01397 0.11848 0.28307 0.00189 5 2PZ 0.09272 -0.20230 -0.10206 0.03017 -0.12516 6 3S -0.03479 -0.02784 -0.01850 0.02526 0.04927 7 3PX 0.08074 0.02175 0.03196 0.01870 -0.11941 8 3PY -0.02801 -0.03129 0.06209 0.13938 0.01314 9 3PZ 0.03885 -0.09124 -0.04817 0.01768 -0.05819 10 4XX 0.00993 -0.00642 -0.00641 -0.00403 -0.00499 11 4YY -0.00255 0.00293 0.00210 0.01082 -0.00157 12 4ZZ -0.00411 0.00559 0.00555 -0.00959 0.00415 13 4XY -0.00080 -0.00017 -0.00108 0.00210 0.01337 14 4XZ 0.01017 0.00276 -0.00139 0.00188 -0.01105 15 4YZ -0.00077 0.01197 0.00001 -0.00073 0.00905 16 2 C 1S 0.00539 0.02077 0.00240 -0.00289 -0.01814 17 2S -0.01176 -0.05021 -0.00297 0.00409 0.04182 18 2PX -0.11446 -0.13649 -0.07213 -0.10996 0.11338 19 2PY -0.00683 -0.16864 0.03208 -0.08136 0.08076 20 2PZ -0.07504 -0.07923 0.21203 -0.03743 -0.04830 21 3S -0.02093 -0.06352 -0.01118 0.02366 0.05557 22 3PX -0.04335 -0.07844 -0.03785 -0.05331 0.03300 23 3PY -0.00240 -0.05525 0.00226 -0.04206 0.02960 24 3PZ -0.03191 -0.04503 0.09415 -0.03763 -0.03569 25 4XX 0.00338 -0.00169 -0.00867 -0.00154 -0.00331 26 4YY -0.00032 0.00780 -0.00204 0.00649 -0.00308 27 4ZZ -0.00240 -0.00307 0.01046 -0.00353 0.00383 28 4XY -0.00628 -0.00371 -0.00031 0.00632 0.00275 29 4XZ 0.00571 -0.00083 -0.00014 0.00461 -0.00679 30 4YZ -0.00064 -0.00343 0.00309 0.00049 -0.00160 31 3 C 1S 0.00539 -0.02077 0.00240 -0.00289 0.01814 32 2S -0.01176 0.05021 -0.00296 0.00410 -0.04182 33 2PX -0.11446 0.13649 -0.07211 -0.10996 -0.11340 34 2PY 0.00683 -0.16863 -0.03210 0.08135 0.08077 35 2PZ -0.07504 0.07921 0.21204 -0.03744 0.04829 36 3S -0.02093 0.06352 -0.01118 0.02367 -0.05557 37 3PX -0.04335 0.07844 -0.03784 -0.05331 -0.03301 38 3PY 0.00240 -0.05525 -0.00226 0.04205 0.02960 39 3PZ -0.03191 0.04502 0.09416 -0.03764 0.03568 40 4XX 0.00338 0.00169 -0.00867 -0.00154 0.00331 41 4YY -0.00032 -0.00780 -0.00204 0.00649 0.00308 42 4ZZ -0.00240 0.00307 0.01046 -0.00353 -0.00383 43 4XY 0.00628 -0.00371 0.00031 -0.00632 0.00275 44 4XZ 0.00571 0.00083 -0.00014 0.00461 0.00679 45 4YZ 0.00064 -0.00343 -0.00309 -0.00049 -0.00160 46 4 C 1S 0.00987 -0.00261 0.00479 -0.01174 0.00582 47 2S -0.02081 0.00366 -0.00985 0.02973 -0.00871 48 2PX 0.17346 -0.04866 0.07901 0.02339 0.23086 49 2PY 0.06673 -0.01395 -0.11848 -0.28307 0.00187 50 2PZ 0.09271 0.20231 -0.10203 0.03017 0.12517 51 3S -0.03479 0.02784 -0.01850 0.02527 -0.04927 52 3PX 0.08074 -0.02175 0.03195 0.01869 0.11941 53 3PY 0.02801 -0.03128 -0.06209 -0.13938 0.01313 54 3PZ 0.03885 0.09125 -0.04815 0.01768 0.05819 55 4XX 0.00993 0.00642 -0.00641 -0.00403 0.00499 56 4YY -0.00255 -0.00293 0.00209 0.01082 0.00157 57 4ZZ -0.00411 -0.00559 0.00555 -0.00959 -0.00415 58 4XY 0.00080 -0.00017 0.00108 -0.00210 0.01337 59 4XZ 0.01017 -0.00276 -0.00139 0.00188 0.01105 60 4YZ 0.00077 0.01197 -0.00001 0.00073 0.00905 61 5 H 1S 0.12670 -0.04034 -0.02627 -0.03411 -0.17235 62 2S 0.11593 -0.03538 -0.01980 -0.03825 -0.16429 63 6 H 1S -0.04608 0.12859 0.03944 -0.07668 0.08071 64 2S -0.03826 0.11188 0.04699 -0.07170 0.07301 65 7 H 1S 0.12670 0.04034 -0.02627 -0.03413 0.17235 66 2S 0.11593 0.03538 -0.01979 -0.03826 0.16429 67 8 H 1S -0.04608 -0.12859 0.03942 -0.07667 -0.08071 68 2S -0.03826 -0.11189 0.04698 -0.07170 -0.07302 69 9 C 1S 0.00084 0.00542 -0.00732 -0.00115 -0.00747 70 2S -0.00342 -0.01706 0.01570 0.00231 0.01674 71 2PX -0.05094 -0.04696 -0.02164 -0.04177 0.01785 72 2PY 0.07941 -0.00829 -0.20909 0.09652 -0.00499 73 2PZ 0.04312 0.13750 -0.16384 0.02081 -0.00020 74 3S -0.00225 -0.01802 0.03754 0.00729 0.03141 75 3PX -0.02488 -0.02918 -0.01359 -0.01993 0.01316 76 3PY 0.02610 -0.01771 -0.07810 0.03341 0.00312 77 3PZ 0.01769 0.03176 -0.07457 0.00724 -0.00529 78 4XX 0.00012 -0.00104 -0.00170 0.00001 -0.00116 79 4YY 0.00095 0.00516 -0.00322 0.00305 -0.00191 80 4ZZ -0.00239 -0.00244 0.00555 -0.00419 0.00290 81 4XY -0.00108 0.00339 -0.00066 0.00002 -0.00143 82 4XZ 0.00359 0.00436 0.00058 0.00171 -0.00283 83 4YZ 0.00006 -0.00949 -0.00088 0.00228 -0.00138 84 10 H 1S -0.00678 0.07730 0.00202 -0.02611 0.01243 85 2S -0.00868 0.07779 0.00625 -0.02874 0.01050 86 11 C 1S 0.00084 -0.00542 -0.00732 -0.00115 0.00747 87 2S -0.00343 0.01706 0.01570 0.00231 -0.01674 88 2PX -0.05094 0.04696 -0.02163 -0.04177 -0.01786 89 2PY -0.07941 -0.00832 0.20908 -0.09652 -0.00500 90 2PZ 0.04312 -0.13748 -0.16386 0.02081 0.00021 91 3S -0.00225 0.01801 0.03754 0.00729 -0.03141 92 3PX -0.02488 0.02919 -0.01359 -0.01993 -0.01316 93 3PY -0.02610 -0.01772 0.07809 -0.03341 0.00312 94 3PZ 0.01769 -0.03175 -0.07458 0.00724 0.00529 95 4XX 0.00012 0.00104 -0.00170 0.00001 0.00116 96 4YY 0.00095 -0.00516 -0.00322 0.00305 0.00191 97 4ZZ -0.00239 0.00244 0.00555 -0.00418 -0.00290 98 4XY 0.00108 0.00339 0.00066 -0.00002 -0.00143 99 4XZ 0.00359 -0.00436 0.00058 0.00171 0.00284 100 4YZ -0.00006 -0.00949 0.00088 -0.00228 -0.00139 101 12 H 1S -0.00677 -0.07730 0.00201 -0.02611 -0.01243 102 2S -0.00868 -0.07779 0.00624 -0.02874 -0.01051 103 13 H 1S -0.00156 -0.08998 -0.01948 0.06172 0.03792 104 2S 0.00155 -0.09572 -0.01881 0.04627 0.04170 105 14 H 1S -0.00157 0.08998 -0.01947 0.06172 -0.03791 106 2S 0.00155 0.09572 -0.01880 0.04627 -0.04169 107 15 C 1S -0.01243 -0.00832 0.00809 0.00685 -0.03323 108 2S 0.02287 0.00868 -0.02023 -0.01510 0.06914 109 2PX 0.20118 -0.01647 0.03102 -0.00847 0.01253 110 2PY 0.00485 -0.01292 -0.00915 0.21582 0.02947 111 2PZ 0.00533 -0.11226 -0.13718 -0.00940 -0.01355 112 3S 0.05030 0.08203 -0.02791 -0.03924 0.12703 113 3PX 0.08252 -0.01989 0.01141 -0.01149 0.02312 114 3PY 0.00836 -0.02382 -0.01266 0.08577 0.00258 115 3PZ 0.01240 -0.03055 -0.06096 -0.00453 0.00737 116 4XX -0.01133 0.00273 -0.01058 0.00432 -0.00998 117 4YY 0.00266 -0.00440 -0.00027 -0.00862 -0.00302 118 4ZZ 0.00535 0.00254 0.01297 0.00596 0.00811 119 4XY 0.00173 -0.00284 -0.00070 0.00688 0.00651 120 4XZ 0.00539 0.00389 0.00282 -0.00196 -0.00269 121 4YZ -0.00095 -0.00914 -0.00054 -0.00115 -0.00207 122 16 H 1S 0.02304 0.06747 0.08058 0.05299 0.05785 123 2S 0.01725 0.05759 0.08291 0.04785 0.03926 124 17 C 1S -0.01243 0.00832 0.00810 0.00684 0.03323 125 2S 0.02287 -0.00868 -0.02023 -0.01509 -0.06914 126 2PX 0.20118 0.01647 0.03102 -0.00847 -0.01253 127 2PY -0.00485 -0.01292 0.00915 -0.21582 0.02945 128 2PZ 0.00534 0.11228 -0.13716 -0.00940 0.01356 129 3S 0.05030 -0.08203 -0.02792 -0.03922 -0.12703 130 3PX 0.08251 0.01989 0.01141 -0.01149 -0.02312 131 3PY -0.00836 -0.02382 0.01266 -0.08577 0.00257 132 3PZ 0.01241 0.03056 -0.06096 -0.00453 -0.00737 133 4XX -0.01133 -0.00273 -0.01058 0.00432 0.00998 134 4YY 0.00266 0.00440 -0.00027 -0.00862 0.00302 135 4ZZ 0.00535 -0.00254 0.01297 0.00596 -0.00811 136 4XY -0.00173 -0.00284 0.00070 -0.00688 0.00651 137 4XZ 0.00539 -0.00389 0.00282 -0.00196 0.00269 138 4YZ 0.00095 -0.00914 0.00054 0.00115 -0.00207 139 18 H 1S 0.02304 -0.06748 0.08057 0.05299 -0.05785 140 2S 0.01724 -0.05760 0.08291 0.04786 -0.03926 141 19 C 1S 0.01832 0.00000 0.00735 -0.02646 0.00000 142 2S -0.03815 0.00000 -0.01652 0.06523 0.00000 143 2PX 0.10392 -0.00001 0.12032 0.07372 0.00000 144 2PY 0.00000 -0.00115 0.00000 -0.00001 0.14509 145 2PZ -0.11682 0.00000 0.02336 -0.09976 0.00000 146 3S -0.04276 0.00000 -0.00955 0.07552 0.00000 147 3PX 0.04561 0.00000 0.04687 0.04157 0.00000 148 3PY 0.00000 -0.00603 0.00000 0.00000 0.04474 149 3PZ -0.04549 0.00000 0.00322 -0.04356 0.00000 150 4XX -0.01217 0.00000 -0.01406 0.00343 0.00000 151 4YY 0.02553 0.00000 0.01355 -0.00564 0.00000 152 4ZZ -0.01306 0.00000 0.00036 -0.00109 0.00000 153 4XY 0.00000 -0.00472 0.00000 0.00000 0.01325 154 4XZ 0.00025 0.00000 -0.00094 -0.00522 0.00000 155 4YZ 0.00000 -0.00661 0.00000 0.00000 -0.00165 156 20 H 1S -0.09078 0.00000 0.01204 -0.02593 0.00000 157 2S -0.06712 0.00000 0.01803 -0.03420 0.00000 158 21 H 1S -0.07203 0.00001 -0.09423 0.00355 0.00000 159 2S -0.05242 0.00001 -0.08191 -0.00651 0.00000 160 22 O 1S -0.01994 0.00313 -0.01061 0.02923 -0.02889 161 2S 0.04555 -0.01132 0.02192 -0.05706 0.05988 162 2PX -0.17078 0.07300 -0.11335 0.05189 -0.02835 163 2PY -0.03878 -0.01406 -0.02387 0.15787 -0.16007 164 2PZ 0.13627 0.11432 0.04846 -0.01646 -0.13863 165 3S 0.07862 0.00590 0.04850 -0.14557 0.13303 166 3PX -0.10028 0.05896 -0.06422 0.03672 -0.02688 167 3PY -0.03696 -0.00679 -0.02479 0.10131 -0.10184 168 3PZ 0.08360 0.07614 0.03116 -0.01338 -0.09263 169 4XX -0.00196 0.00232 -0.00571 0.00248 -0.00334 170 4YY -0.00230 -0.00247 -0.00233 0.01199 -0.00752 171 4ZZ 0.00029 -0.00275 0.00370 0.00062 -0.00202 172 4XY -0.00772 0.00256 -0.00429 -0.00072 -0.00354 173 4XZ 0.00347 0.00430 -0.00048 0.00093 -0.00104 174 4YZ 0.00527 0.00394 0.00237 0.00116 -0.00532 175 23 O 1S -0.01994 -0.00313 -0.01061 0.02923 0.02889 176 2S 0.04555 0.01132 0.02192 -0.05705 -0.05988 177 2PX -0.17078 -0.07299 -0.11335 0.05188 0.02835 178 2PY 0.03878 -0.01406 0.02387 -0.15786 -0.16009 179 2PZ 0.13627 -0.11432 0.04844 -0.01647 0.13863 180 3S 0.07863 -0.00591 0.04850 -0.14556 -0.13304 181 3PX -0.10028 -0.05895 -0.06422 0.03672 0.02688 182 3PY 0.03696 -0.00680 0.02478 -0.10130 -0.10185 183 3PZ 0.08360 -0.07614 0.03115 -0.01339 0.09263 184 4XX -0.00196 -0.00232 -0.00571 0.00248 0.00334 185 4YY -0.00230 0.00247 -0.00233 0.01199 0.00753 186 4ZZ 0.00029 0.00275 0.00370 0.00062 0.00202 187 4XY 0.00772 0.00256 0.00429 0.00072 -0.00354 188 4XZ 0.00347 -0.00430 -0.00048 0.00093 0.00104 189 4YZ -0.00527 0.00394 -0.00237 -0.00116 -0.00532 36 37 38 39 40 O O O O O Eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 1 1 C 1S 0.00086 0.00815 0.00568 0.01113 0.00132 2 2S 0.00519 -0.01886 -0.01166 -0.02726 -0.00023 3 2PX -0.11440 0.10266 -0.01251 0.03107 0.07219 4 2PY -0.00588 0.01277 -0.17413 0.02912 0.00535 5 2PZ -0.03131 -0.18563 0.02016 -0.05109 0.02186 6 3S -0.02531 -0.05059 -0.02879 -0.03289 -0.03305 7 3PX -0.04409 0.06889 -0.00739 0.00238 0.05674 8 3PY -0.00751 0.00865 -0.08393 0.03059 0.00225 9 3PZ -0.01527 -0.08894 0.01657 -0.00101 -0.01999 10 4XX -0.00293 -0.00904 0.00714 -0.00400 0.00587 11 4YY 0.00140 -0.00021 -0.00899 -0.00119 -0.00062 12 4ZZ 0.00186 0.01163 0.00467 0.00591 -0.00416 13 4XY 0.00755 -0.00596 -0.00374 0.00083 -0.00465 14 4XZ -0.00505 -0.00113 -0.00020 -0.00186 0.00552 15 4YZ 0.00197 0.01151 0.00280 0.00019 -0.00110 16 2 C 1S -0.00384 -0.00389 -0.00467 0.01341 -0.01598 17 2S 0.01026 0.00270 0.01752 -0.01918 0.02829 18 2PX 0.10890 -0.11453 -0.02119 0.00303 -0.15744 19 2PY -0.03257 -0.00114 0.18717 -0.02489 0.02282 20 2PZ -0.01612 0.23588 -0.02364 0.03907 -0.11533 21 3S 0.00193 0.06016 0.00725 -0.11340 0.13258 22 3PX 0.07151 -0.05271 -0.00505 -0.00106 -0.07380 23 3PY -0.03565 0.02843 0.06394 -0.06023 0.04058 24 3PZ -0.01820 0.09717 -0.03033 0.03576 -0.06958 25 4XX -0.00089 -0.00989 0.00828 -0.00053 0.00233 26 4YY 0.00280 0.00098 -0.01929 0.00076 -0.00015 27 4ZZ -0.00099 0.00777 0.00856 0.00308 -0.00368 28 4XY 0.00176 -0.00307 0.00049 0.00341 -0.00473 29 4XZ -0.00418 -0.00115 0.00132 0.01059 0.00402 30 4YZ -0.00106 0.00753 0.00284 0.00162 -0.00350 31 3 C 1S 0.00384 0.00389 -0.00467 0.01341 0.01598 32 2S -0.01026 -0.00270 0.01752 -0.01917 -0.02829 33 2PX -0.10890 0.11453 -0.02119 0.00300 0.15744 34 2PY -0.03257 -0.00114 -0.18717 0.02489 0.02283 35 2PZ 0.01612 -0.23588 -0.02365 0.03904 0.11534 36 3S -0.00193 -0.06016 0.00726 -0.11337 -0.13261 37 3PX -0.07152 0.05271 -0.00505 -0.00108 0.07380 38 3PY -0.03565 0.02843 -0.06394 0.06022 0.04060 39 3PZ 0.01820 -0.09717 -0.03033 0.03574 0.06959 40 4XX 0.00089 0.00989 0.00828 -0.00053 -0.00233 41 4YY -0.00280 -0.00098 -0.01929 0.00076 0.00015 42 4ZZ 0.00099 -0.00777 0.00856 0.00308 0.00369 43 4XY 0.00176 -0.00307 -0.00049 -0.00340 -0.00473 44 4XZ 0.00418 0.00115 0.00132 0.01059 -0.00402 45 4YZ -0.00106 0.00753 -0.00284 -0.00162 -0.00350 46 4 C 1S -0.00086 -0.00815 0.00568 0.01113 -0.00132 47 2S -0.00519 0.01886 -0.01166 -0.02726 0.00023 48 2PX 0.11440 -0.10266 -0.01251 0.03109 -0.07218 49 2PY -0.00588 0.01277 0.17413 -0.02913 0.00535 50 2PZ 0.03131 0.18563 0.02017 -0.05108 -0.02187 51 3S 0.02531 0.05059 -0.02879 -0.03289 0.03305 52 3PX 0.04409 -0.06889 -0.00739 0.00239 -0.05674 53 3PY -0.00751 0.00865 0.08393 -0.03059 0.00224 54 3PZ 0.01527 0.08894 0.01657 -0.00102 0.01999 55 4XX 0.00293 0.00904 0.00714 -0.00400 -0.00587 56 4YY -0.00140 0.00021 -0.00899 -0.00119 0.00062 57 4ZZ -0.00186 -0.01163 0.00467 0.00590 0.00416 58 4XY 0.00755 -0.00596 0.00374 -0.00083 -0.00465 59 4XZ 0.00505 0.00114 -0.00020 -0.00186 -0.00552 60 4YZ 0.00197 0.01151 -0.00280 -0.00018 -0.00110 61 5 H 1S -0.07813 -0.02439 0.04275 -0.02078 0.05907 62 2S -0.08104 -0.02967 0.04562 -0.00770 0.07241 63 6 H 1S 0.01999 0.13155 0.03110 0.02545 -0.02620 64 2S 0.02019 0.14900 0.04242 0.05995 -0.05088 65 7 H 1S 0.07813 0.02439 0.04275 -0.02076 -0.05908 66 2S 0.08104 0.02967 0.04562 -0.00768 -0.07241 67 8 H 1S -0.01999 -0.13155 0.03110 0.02545 0.02620 68 2S -0.02018 -0.14901 0.04241 0.05993 0.05089 69 9 C 1S 0.00219 -0.01395 0.00103 -0.00527 0.00646 70 2S -0.00549 0.04209 -0.00598 0.00503 -0.00909 71 2PX 0.01867 -0.01003 -0.00603 0.29690 -0.04140 72 2PY -0.00017 -0.02087 -0.14099 0.00439 0.01004 73 2PZ 0.02742 -0.21543 -0.02754 0.00297 0.06690 74 3S 0.01344 -0.01843 0.02196 0.04033 -0.05256 75 3PX 0.01398 -0.00859 -0.00157 0.20262 -0.00907 76 3PY 0.00806 -0.05443 -0.05227 0.00051 0.01679 77 3PZ -0.00473 -0.05478 -0.02913 -0.01072 0.04547 78 4XX 0.00001 -0.00065 -0.00045 -0.00090 -0.00057 79 4YY 0.00178 -0.00142 -0.00623 0.00017 0.00099 80 4ZZ 0.00017 -0.00141 0.00931 -0.00211 0.00283 81 4XY -0.00149 0.00066 0.00023 0.01295 0.00334 82 4XZ -0.00209 0.00260 -0.00028 0.00046 0.00347 83 4YZ -0.00174 0.01834 -0.00464 0.00165 -0.00585 84 10 H 1S 0.01461 -0.11944 0.04829 -0.01106 0.04201 85 2S 0.02048 -0.15340 0.05857 -0.01307 0.05202 86 11 C 1S -0.00219 0.01395 0.00103 -0.00527 -0.00646 87 2S 0.00549 -0.04209 -0.00599 0.00503 0.00909 88 2PX -0.01867 0.01002 -0.00603 0.29689 0.04147 89 2PY -0.00017 -0.02088 0.14099 -0.00439 0.01004 90 2PZ -0.02742 0.21544 -0.02754 0.00299 -0.06690 91 3S -0.01344 0.01843 0.02196 0.04032 0.05258 92 3PX -0.01398 0.00858 -0.00157 0.20261 0.00912 93 3PY 0.00806 -0.05444 0.05227 -0.00052 0.01679 94 3PZ 0.00473 0.05478 -0.02913 -0.01071 -0.04548 95 4XX -0.00001 0.00065 -0.00045 -0.00090 0.00057 96 4YY -0.00178 0.00142 -0.00623 0.00017 -0.00099 97 4ZZ -0.00017 0.00141 0.00931 -0.00211 -0.00283 98 4XY -0.00149 0.00066 -0.00023 -0.01295 0.00334 99 4XZ 0.00209 -0.00260 -0.00028 0.00047 -0.00347 100 4YZ -0.00174 0.01834 0.00465 -0.00164 -0.00585 101 12 H 1S -0.01461 0.11944 0.04830 -0.01104 -0.04202 102 2S -0.02048 0.15340 0.05858 -0.01305 -0.05202 103 13 H 1S -0.02558 -0.01153 -0.14800 0.00586 0.00135 104 2S -0.00535 -0.01457 -0.17511 -0.00084 0.01357 105 14 H 1S 0.02558 0.01154 -0.14800 0.00586 -0.00135 106 2S 0.00535 0.01458 -0.17510 -0.00084 -0.01358 107 15 C 1S 0.01247 -0.00192 0.00742 -0.01592 0.00894 108 2S -0.02353 0.00733 -0.01690 0.03652 -0.02522 109 2PX 0.13803 0.03656 0.01920 0.01265 -0.07777 110 2PY 0.04140 0.01090 0.27915 0.00932 0.00610 111 2PZ 0.00275 0.06404 0.01296 0.01124 -0.14284 112 3S -0.07618 0.01247 -0.04303 0.07119 -0.02579 113 3PX 0.01557 0.04429 0.01832 0.05383 0.00914 114 3PY 0.07907 0.02048 0.11702 0.01060 0.00402 115 3PZ 0.00663 0.01852 0.02037 0.02335 -0.03585 116 4XX -0.01282 0.00488 0.00934 -0.00912 -0.01354 117 4YY 0.00804 0.00081 -0.01653 0.00287 0.00236 118 4ZZ 0.00329 -0.00619 0.00899 0.00532 0.01246 119 4XY -0.00129 0.00064 0.00062 0.00098 -0.00614 120 4XZ 0.00775 -0.00387 -0.00100 -0.00999 -0.01342 121 4YZ 0.00340 0.00443 -0.00537 0.00229 -0.00630 122 16 H 1S 0.00194 -0.04492 0.06757 0.02608 0.10858 123 2S 0.00650 -0.06514 0.08148 0.02616 0.14028 124 17 C 1S -0.01247 0.00192 0.00742 -0.01592 -0.00894 125 2S 0.02353 -0.00733 -0.01690 0.03651 0.02522 126 2PX -0.13802 -0.03656 0.01920 0.01263 0.07777 127 2PY 0.04140 0.01090 -0.27915 -0.00932 0.00609 128 2PZ -0.00275 -0.06404 0.01296 0.01120 0.14284 129 3S 0.07618 -0.01247 -0.04303 0.07118 0.02581 130 3PX -0.01557 -0.04429 0.01832 0.05383 -0.00913 131 3PY 0.07907 0.02049 -0.11702 -0.01060 0.00401 132 3PZ -0.00663 -0.01852 0.02037 0.02334 0.03586 133 4XX 0.01282 -0.00488 0.00934 -0.00912 0.01354 134 4YY -0.00804 -0.00081 -0.01653 0.00287 -0.00236 135 4ZZ -0.00329 0.00619 0.00899 0.00533 -0.01246 136 4XY -0.00129 0.00064 -0.00062 -0.00097 -0.00614 137 4XZ -0.00775 0.00387 -0.00100 -0.01000 0.01342 138 4YZ 0.00340 0.00443 0.00537 -0.00229 -0.00630 139 18 H 1S -0.00194 0.04492 0.06757 0.02610 -0.10858 140 2S -0.00650 0.06514 0.08148 0.02619 -0.14027 141 19 C 1S 0.00000 0.00000 -0.02446 -0.00629 0.00000 142 2S 0.00000 0.00000 0.06383 0.01896 0.00000 143 2PX 0.00000 0.00000 0.04642 -0.05888 -0.00001 144 2PY -0.12940 -0.02958 0.00000 0.00000 0.00967 145 2PZ 0.00000 0.00000 -0.08485 -0.09788 -0.00001 146 3S 0.00000 0.00000 0.07022 0.02126 0.00000 147 3PX 0.00000 0.00000 0.02687 -0.02953 0.00000 148 3PY 0.02322 -0.00471 0.00000 0.00000 0.04007 149 3PZ 0.00000 0.00000 -0.03379 0.02945 0.00000 150 4XX 0.00000 0.00000 0.00564 0.01564 0.00000 151 4YY 0.00000 0.00000 -0.00680 0.00669 0.00000 152 4ZZ 0.00000 0.00000 -0.00194 -0.02447 0.00000 153 4XY -0.01795 0.00279 0.00000 0.00000 0.01169 154 4XZ 0.00000 0.00000 -0.00284 0.00382 0.00000 155 4YZ 0.01363 0.00827 0.00000 0.00000 0.02199 156 20 H 1S 0.00000 0.00000 -0.02484 -0.11639 -0.00002 157 2S 0.00000 0.00000 -0.03953 -0.20667 -0.00003 158 21 H 1S 0.00000 0.00000 0.02034 0.08962 0.00001 159 2S 0.00000 0.00000 0.00917 0.10375 0.00001 160 22 O 1S 0.02647 0.00568 0.02052 0.00242 -0.00338 161 2S -0.04976 -0.01037 -0.03753 -0.00774 0.00921 162 2PX 0.11439 -0.07891 0.08788 0.11283 -0.16609 163 2PY 0.38118 0.05406 0.13169 -0.01045 0.10193 164 2PZ -0.05525 -0.09855 -0.00883 0.25465 -0.32128 165 3S -0.09550 -0.03805 -0.10502 0.01359 0.01446 166 3PX 0.07574 -0.05998 0.06232 0.08479 -0.13831 167 3PY 0.26021 0.03378 0.09302 0.00279 0.07805 168 3PZ -0.03545 -0.06905 -0.01080 0.18356 -0.23556 169 4XX -0.00022 -0.00142 0.00440 0.00589 -0.00088 170 4YY 0.01784 0.00343 0.00835 -0.00098 0.00617 171 4ZZ -0.00155 0.00165 0.00092 -0.00467 -0.00500 172 4XY 0.01089 -0.00232 -0.00138 0.00266 -0.00469 173 4XZ -0.00174 -0.00256 0.00050 0.00299 -0.00186 174 4YZ -0.00089 -0.00359 0.00299 0.00873 -0.01081 175 23 O 1S -0.02647 -0.00568 0.02052 0.00242 0.00338 176 2S 0.04976 0.01037 -0.03753 -0.00774 -0.00921 177 2PX -0.11439 0.07891 0.08787 0.11279 0.16612 178 2PY 0.38118 0.05406 -0.13169 0.01042 0.10193 179 2PZ 0.05525 0.09855 -0.00883 0.25457 0.32135 180 3S 0.09550 0.03806 -0.10502 0.01360 -0.01445 181 3PX -0.07573 0.05998 0.06232 0.08476 0.13833 182 3PY 0.26022 0.03378 -0.09302 -0.00281 0.07805 183 3PZ 0.03545 0.06905 -0.01080 0.18351 0.23560 184 4XX 0.00022 0.00142 0.00440 0.00589 0.00089 185 4YY -0.01784 -0.00343 0.00835 -0.00098 -0.00617 186 4ZZ 0.00155 -0.00165 0.00092 -0.00467 0.00500 187 4XY 0.01089 -0.00232 0.00138 -0.00266 -0.00469 188 4XZ 0.00173 0.00256 0.00050 0.00299 0.00186 189 4YZ -0.00089 -0.00359 -0.00299 -0.00872 -0.01081 41 42 43 44 45 O V V V V Eigenvalues -- -0.23218 0.01747 0.07617 0.09739 0.11676 1 1 C 1S -0.01762 0.02962 0.04454 0.04241 -0.01349 2 2S 0.03584 -0.04903 -0.06058 -0.07343 0.01589 3 2PX -0.08209 0.06877 -0.05972 -0.08791 0.07009 4 2PY -0.01744 0.04624 0.06124 0.04299 -0.03172 5 2PZ 0.05553 -0.05736 0.10104 -0.11385 -0.08006 6 3S 0.12078 -0.30071 -0.67244 -0.54477 0.31841 7 3PX -0.06192 0.05932 -0.18732 -0.31401 0.22748 8 3PY -0.03296 0.08676 0.17538 0.17136 -0.18229 9 3PZ 0.03710 -0.05341 0.23944 -0.32216 -0.24409 10 4XX -0.00075 -0.00177 0.00088 0.01459 0.00343 11 4YY 0.00233 0.00020 0.00109 -0.00436 0.00049 12 4ZZ -0.00294 0.00825 0.00720 -0.00317 -0.00597 13 4XY -0.00006 -0.00321 -0.00510 -0.00734 -0.00294 14 4XZ -0.00153 -0.00146 0.00292 0.01071 -0.00774 15 4YZ -0.00136 0.00283 0.00570 -0.00830 0.00263 16 2 C 1S 0.01294 0.00214 0.03684 0.01702 0.00505 17 2S -0.01967 0.00184 -0.05760 -0.01935 -0.01874 18 2PX 0.11545 -0.00811 -0.00860 0.01734 0.01722 19 2PY -0.02092 -0.00004 0.07838 0.01469 0.11818 20 2PZ 0.03762 0.00208 0.00803 -0.01707 -0.04213 21 3S -0.11471 -0.05915 -0.48995 -0.29431 -0.07618 22 3PX 0.04222 0.12540 0.01707 0.10417 0.02565 23 3PY -0.05270 -0.01483 0.16162 -0.00931 0.44519 24 3PZ 0.04693 0.02606 -0.04504 0.05722 -0.00150 25 4XX 0.00334 -0.00435 0.00068 -0.01509 -0.00796 26 4YY 0.00032 0.00045 0.01305 0.00508 0.01244 27 4ZZ -0.00087 0.00419 -0.00724 0.01335 -0.00544 28 4XY 0.00167 0.00126 -0.00060 -0.00048 -0.00020 29 4XZ -0.01341 0.02552 0.00050 -0.00110 -0.00087 30 4YZ 0.00111 0.00035 0.00115 -0.00842 0.00660 31 3 C 1S 0.01294 -0.00214 0.03684 0.01702 0.00505 32 2S -0.01967 -0.00184 -0.05760 -0.01935 -0.01874 33 2PX 0.11545 0.00812 -0.00860 0.01734 0.01722 34 2PY 0.02092 -0.00004 -0.07838 -0.01468 -0.11818 35 2PZ 0.03762 -0.00208 0.00803 -0.01707 -0.04213 36 3S -0.11471 0.05915 -0.48995 -0.29431 -0.07618 37 3PX 0.04222 -0.12540 0.01707 0.10417 0.02565 38 3PY 0.05270 -0.01483 -0.16162 0.00930 -0.44520 39 3PZ 0.04692 -0.02606 -0.04503 0.05721 -0.00149 40 4XX 0.00334 0.00435 0.00068 -0.01509 -0.00796 41 4YY 0.00032 -0.00045 0.01305 0.00508 0.01244 42 4ZZ -0.00087 -0.00419 -0.00724 0.01335 -0.00544 43 4XY -0.00167 0.00126 0.00060 0.00049 0.00020 44 4XZ -0.01341 -0.02552 0.00050 -0.00110 -0.00087 45 4YZ -0.00111 0.00035 -0.00115 0.00842 -0.00660 46 4 C 1S -0.01762 -0.02962 0.04454 0.04241 -0.01349 47 2S 0.03584 0.04903 -0.06058 -0.07343 0.01589 48 2PX -0.08209 -0.06877 -0.05972 -0.08791 0.07009 49 2PY 0.01744 0.04625 -0.06124 -0.04299 0.03172 50 2PZ 0.05553 0.05736 0.10104 -0.11385 -0.08006 51 3S 0.12078 0.30071 -0.67244 -0.54479 0.31840 52 3PX -0.06192 -0.05932 -0.18733 -0.31400 0.22750 53 3PY 0.03296 0.08676 -0.17538 -0.17135 0.18228 54 3PZ 0.03710 0.05341 0.23943 -0.32216 -0.24407 55 4XX -0.00075 0.00177 0.00088 0.01459 0.00343 56 4YY 0.00233 -0.00020 0.00109 -0.00436 0.00049 57 4ZZ -0.00294 -0.00825 0.00720 -0.00317 -0.00597 58 4XY 0.00006 -0.00321 0.00510 0.00734 0.00294 59 4XZ -0.00153 0.00146 0.00292 0.01071 -0.00774 60 4YZ 0.00136 0.00283 -0.00570 0.00830 -0.00263 61 5 H 1S -0.00994 -0.00586 0.01280 0.07389 -0.00929 62 2S -0.04234 0.11060 0.36450 0.92039 -0.21537 63 6 H 1S -0.01935 0.03778 0.02774 -0.04468 -0.01382 64 2S -0.03280 0.14590 0.68244 -0.17075 -0.46379 65 7 H 1S -0.00994 0.00587 0.01280 0.07389 -0.00929 66 2S -0.04234 -0.11060 0.36450 0.92039 -0.21537 67 8 H 1S -0.01935 -0.03778 0.02774 -0.04468 -0.01382 68 2S -0.03280 -0.14590 0.68244 -0.17074 -0.46378 69 9 C 1S -0.00327 -0.00012 0.02754 -0.01779 0.04149 70 2S 0.00180 0.00161 -0.07097 0.03236 -0.03883 71 2PX -0.24679 0.40535 -0.00437 -0.03709 0.02371 72 2PY 0.00491 -0.00173 0.03605 -0.01001 0.11094 73 2PZ -0.02539 0.02587 -0.03162 -0.04612 -0.15966 74 3S 0.02431 -0.00446 -0.20454 0.16122 -0.81067 75 3PX -0.18850 0.56189 0.01364 -0.02817 0.02070 76 3PY 0.00492 -0.00812 0.06151 -0.07461 0.27891 77 3PZ -0.03213 0.03742 -0.10393 -0.06421 -0.30532 78 4XX 0.00042 -0.00006 0.00463 -0.00342 -0.00461 79 4YY 0.00005 0.00023 -0.00484 0.00367 0.00195 80 4ZZ -0.00227 0.00016 0.00283 -0.00614 0.01023 81 4XY -0.01143 -0.02296 -0.00014 -0.00309 0.00201 82 4XZ -0.00299 0.00121 0.00031 -0.00183 -0.00064 83 4YZ -0.00028 -0.00143 -0.00860 -0.00214 -0.01697 84 10 H 1S -0.00675 -0.00242 0.02046 -0.01562 0.07461 85 2S -0.00823 -0.00334 0.34151 -0.06743 1.02287 86 11 C 1S -0.00327 0.00012 0.02754 -0.01779 0.04150 87 2S 0.00180 -0.00161 -0.07096 0.03236 -0.03883 88 2PX -0.24679 -0.40535 -0.00437 -0.03709 0.02371 89 2PY -0.00491 -0.00173 -0.03605 0.01001 -0.11095 90 2PZ -0.02539 -0.02587 -0.03162 -0.04612 -0.15966 91 3S 0.02431 0.00446 -0.20454 0.16123 -0.81067 92 3PX -0.18850 -0.56189 0.01364 -0.02817 0.02070 93 3PY -0.00492 -0.00812 -0.06151 0.07461 -0.27891 94 3PZ -0.03213 -0.03742 -0.10394 -0.06421 -0.30532 95 4XX 0.00042 0.00006 0.00463 -0.00342 -0.00461 96 4YY 0.00005 -0.00023 -0.00484 0.00367 0.00195 97 4ZZ -0.00227 -0.00016 0.00283 -0.00614 0.01023 98 4XY 0.01143 -0.02296 0.00014 0.00309 -0.00201 99 4XZ -0.00299 -0.00121 0.00031 -0.00183 -0.00064 100 4YZ 0.00028 -0.00143 0.00860 0.00214 0.01697 101 12 H 1S -0.00675 0.00242 0.02046 -0.01562 0.07461 102 2S -0.00823 0.00334 0.34151 -0.06743 1.02288 103 13 H 1S 0.00221 -0.00012 0.04322 0.02162 0.04382 104 2S 0.00107 -0.00213 0.54378 0.17158 0.60438 105 14 H 1S 0.00221 0.00012 0.04322 0.02163 0.04382 106 2S 0.00107 0.00213 0.54378 0.17157 0.60438 107 15 C 1S 0.00905 0.02348 0.03642 0.01291 -0.00532 108 2S -0.02394 -0.04275 -0.06434 -0.05157 0.00382 109 2PX -0.08416 -0.07400 0.00369 0.11974 -0.03698 110 2PY -0.03778 -0.04407 -0.04818 0.00990 0.02223 111 2PZ -0.09038 -0.06369 0.13254 -0.13958 -0.09097 112 3S -0.03249 -0.23706 -0.47978 0.10443 0.17270 113 3PX -0.00247 -0.12926 0.01523 0.36672 -0.12445 114 3PY -0.03383 -0.08647 -0.12769 0.01386 0.13675 115 3PZ -0.01778 -0.09525 0.33041 -0.26790 -0.22266 116 4XX -0.01018 -0.00133 0.00288 0.01898 0.00109 117 4YY -0.00045 -0.00079 -0.00098 -0.01043 -0.00029 118 4ZZ 0.01216 0.00703 0.00432 -0.01233 -0.00043 119 4XY 0.00035 -0.00320 -0.00528 -0.01309 -0.00288 120 4XZ -0.01185 0.00004 -0.00262 -0.01258 0.00520 121 4YZ 0.00185 -0.00309 -0.00811 0.01027 -0.00257 122 16 H 1S 0.05621 0.03121 0.02699 -0.04808 0.00412 123 2S 0.09259 0.10099 0.70802 -0.44120 -0.34323 124 17 C 1S 0.00905 -0.02349 0.03642 0.01291 -0.00532 125 2S -0.02394 0.04275 -0.06434 -0.05157 0.00382 126 2PX -0.08416 0.07400 0.00369 0.11974 -0.03698 127 2PY 0.03777 -0.04407 0.04818 -0.00991 -0.02223 128 2PZ -0.09038 0.06370 0.13254 -0.13958 -0.09098 129 3S -0.03249 0.23706 -0.47978 0.10445 0.17270 130 3PX -0.00247 0.12926 0.01522 0.36672 -0.12444 131 3PY 0.03383 -0.08647 0.12770 -0.01387 -0.13676 132 3PZ -0.01778 0.09525 0.33042 -0.26790 -0.22267 133 4XX -0.01018 0.00133 0.00288 0.01898 0.00109 134 4YY -0.00045 0.00079 -0.00098 -0.01043 -0.00029 135 4ZZ 0.01216 -0.00703 0.00432 -0.01233 -0.00043 136 4XY -0.00035 -0.00320 0.00528 0.01309 0.00288 137 4XZ -0.01185 -0.00004 -0.00262 -0.01258 0.00520 138 4YZ -0.00185 -0.00309 0.00811 -0.01027 0.00257 139 18 H 1S 0.05621 -0.03121 0.02699 -0.04808 0.00412 140 2S 0.09259 -0.10099 0.70802 -0.44121 -0.34324 141 19 C 1S 0.00872 0.00000 0.01489 0.00123 -0.01073 142 2S -0.02085 0.00000 -0.02791 0.00816 0.03666 143 2PX -0.09354 0.00000 0.02802 -0.00516 -0.01628 144 2PY 0.00000 -0.01295 0.00000 0.00000 0.00000 145 2PZ -0.12993 0.00000 -0.02103 0.00564 -0.00487 146 3S -0.04466 0.00000 -0.18057 -0.04181 0.07436 147 3PX 0.00913 0.00000 0.08824 0.01029 -0.08963 148 3PY 0.00000 0.04694 0.00000 0.00000 0.00000 149 3PZ -0.01228 0.00000 -0.11657 0.04165 0.00468 150 4XX 0.02138 0.00000 0.00739 0.00583 -0.00077 151 4YY 0.00716 0.00000 -0.00139 -0.00965 0.00167 152 4ZZ -0.02723 0.00000 0.00285 0.00263 -0.00172 153 4XY 0.00000 0.00217 0.00000 0.00000 0.00000 154 4XZ 0.00697 0.00000 0.00080 -0.00430 -0.00144 155 4YZ 0.00000 0.00042 0.00000 0.00000 0.00000 156 20 H 1S -0.14217 0.00000 0.00938 0.01000 -0.01438 157 2S -0.16430 0.00000 0.20136 -0.00595 -0.03267 158 21 H 1S 0.11622 0.00000 0.01597 0.03445 -0.00612 159 2S 0.17645 0.00000 0.16328 0.08265 -0.15157 160 22 O 1S 0.00122 -0.00254 -0.00096 -0.03292 0.00330 161 2S -0.00579 0.01318 -0.00551 0.05434 0.00160 162 2PX 0.11896 -0.00001 0.00974 0.15638 0.01430 163 2PY -0.03167 -0.00160 -0.00304 0.05059 0.00551 164 2PZ 0.24992 0.01578 -0.03836 -0.04768 0.04105 165 3S 0.01087 0.00849 0.01561 0.37220 -0.05828 166 3PX 0.09324 -0.02672 0.01924 0.22728 -0.00664 167 3PY -0.02691 0.01374 -0.03810 0.10048 0.01706 168 3PZ 0.19337 0.00068 -0.05980 -0.06627 0.07210 169 4XX 0.00387 0.00465 -0.00489 -0.01084 0.00020 170 4YY -0.00439 0.00402 -0.00347 -0.00383 0.00533 171 4ZZ -0.00161 -0.00127 -0.00306 -0.01121 0.00365 172 4XY 0.00370 -0.00147 0.00236 0.00098 -0.00177 173 4XZ 0.00399 -0.00283 0.00473 -0.00187 -0.00318 174 4YZ 0.00672 0.00160 0.00064 -0.00104 0.00102 175 23 O 1S 0.00122 0.00254 -0.00096 -0.03292 0.00330 176 2S -0.00579 -0.01318 -0.00551 0.05434 0.00160 177 2PX 0.11896 0.00001 0.00974 0.15638 0.01430 178 2PY 0.03166 -0.00160 0.00304 -0.05059 -0.00551 179 2PZ 0.24991 -0.01579 -0.03836 -0.04768 0.04105 180 3S 0.01087 -0.00849 0.01561 0.37220 -0.05828 181 3PX 0.09324 0.02672 0.01925 0.22728 -0.00664 182 3PY 0.02691 0.01374 0.03809 -0.10048 -0.01706 183 3PZ 0.19337 -0.00068 -0.05980 -0.06627 0.07210 184 4XX 0.00387 -0.00465 -0.00489 -0.01084 0.00020 185 4YY -0.00439 -0.00402 -0.00347 -0.00383 0.00533 186 4ZZ -0.00161 0.00127 -0.00306 -0.01121 0.00365 187 4XY -0.00370 -0.00147 -0.00236 -0.00098 0.00177 188 4XZ 0.00399 0.00283 0.00472 -0.00187 -0.00318 189 4YZ -0.00672 0.00160 -0.00064 0.00104 -0.00102 46 47 48 49 50 V V V V V Eigenvalues -- 0.12680 0.13942 0.14529 0.14550 0.16194 1 1 C 1S -0.05133 0.01267 0.04132 0.01900 -0.06820 2 2S 0.05031 -0.00298 -0.05594 0.00737 0.06493 3 2PX 0.01743 -0.05015 0.13419 -0.07256 0.04980 4 2PY -0.05251 0.02111 0.04324 0.03154 0.08183 5 2PZ -0.02566 0.05785 0.17170 0.07300 -0.08088 6 3S 0.89018 -0.25688 -0.61808 -0.59325 1.24489 7 3PX 0.14469 -0.06623 0.38401 -0.13086 0.08220 8 3PY 0.03711 0.05243 0.22359 -0.12514 0.30851 9 3PZ -0.04034 0.11968 0.40485 0.21101 -0.31103 10 4XX -0.00931 -0.00081 0.00370 -0.00014 0.00298 11 4YY -0.00285 0.00279 -0.00437 -0.00022 -0.01654 12 4ZZ 0.00032 0.00434 0.00745 0.00505 0.00171 13 4XY 0.00084 -0.00396 0.00888 0.00003 -0.00391 14 4XZ -0.00341 0.00081 -0.00824 -0.00313 -0.00416 15 4YZ 0.00039 0.00367 0.00526 -0.00150 0.00212 16 2 C 1S -0.00860 0.00837 -0.02903 0.03039 -0.00223 17 2S -0.00295 -0.00805 0.03479 -0.03171 0.02755 18 2PX 0.01350 -0.02323 0.09703 0.00612 -0.00615 19 2PY -0.10785 0.02536 -0.01611 0.18604 0.08979 20 2PZ 0.02763 0.01771 0.00016 0.03106 0.05596 21 3S 0.38090 -0.12810 0.44681 -0.68049 -0.16538 22 3PX -0.10082 -0.01928 0.27509 0.03623 -0.09267 23 3PY -0.26845 0.09458 -0.10434 0.62826 0.14650 24 3PZ 0.12091 -0.01160 0.00489 -0.05631 0.34942 25 4XX 0.00958 0.00318 -0.00531 0.01200 -0.00401 26 4YY -0.00590 0.00179 0.00124 0.00016 0.00983 27 4ZZ -0.00479 -0.00275 -0.00154 -0.00624 -0.00447 28 4XY 0.00624 0.00278 0.00322 0.00301 0.00203 29 4XZ 0.00247 -0.00264 0.00987 0.00021 0.00124 30 4YZ 0.00319 -0.00032 0.00225 0.00110 -0.01316 31 3 C 1S 0.00860 0.00837 -0.02903 -0.03039 0.00224 32 2S 0.00295 -0.00805 0.03479 0.03171 -0.02756 33 2PX -0.01351 -0.02323 0.09703 -0.00613 0.00615 34 2PY -0.10785 -0.02537 0.01612 0.18603 0.08978 35 2PZ -0.02763 0.01771 0.00015 -0.03107 -0.05596 36 3S -0.38089 -0.12815 0.44685 0.68047 0.16524 37 3PX 0.10081 -0.01928 0.27509 -0.03625 0.09267 38 3PY -0.26845 -0.09461 0.10439 0.62825 0.14648 39 3PZ -0.12091 -0.01160 0.00490 0.05628 -0.34941 40 4XX -0.00958 0.00318 -0.00531 -0.01200 0.00401 41 4YY 0.00590 0.00179 0.00124 -0.00016 -0.00983 42 4ZZ 0.00479 -0.00275 -0.00154 0.00624 0.00447 43 4XY 0.00624 -0.00278 -0.00322 0.00301 0.00203 44 4XZ -0.00247 -0.00264 0.00987 -0.00021 -0.00124 45 4YZ 0.00319 0.00032 -0.00225 0.00110 -0.01316 46 4 C 1S 0.05133 0.01267 0.04132 -0.01900 0.06820 47 2S -0.05031 -0.00298 -0.05594 -0.00737 -0.06493 48 2PX -0.01743 -0.05016 0.13420 0.07255 -0.04980 49 2PY -0.05250 -0.02111 -0.04324 0.03154 0.08184 50 2PZ 0.02566 0.05785 0.17170 -0.07301 0.08088 51 3S -0.89018 -0.25693 -0.61805 0.59328 -1.24482 52 3PX -0.14468 -0.06625 0.38401 0.13084 -0.08221 53 3PY 0.03711 -0.05242 -0.22360 -0.12513 0.30855 54 3PZ 0.04034 0.11970 0.40486 -0.21104 0.31106 55 4XX 0.00931 -0.00081 0.00370 0.00014 -0.00298 56 4YY 0.00285 0.00279 -0.00437 0.00022 0.01654 57 4ZZ -0.00032 0.00434 0.00745 -0.00505 -0.00171 58 4XY 0.00084 0.00396 -0.00888 0.00003 -0.00390 59 4XZ 0.00341 0.00081 -0.00824 0.00313 0.00416 60 4YZ 0.00039 -0.00367 -0.00526 -0.00150 0.00212 61 5 H 1S -0.03326 0.00333 -0.04839 -0.01299 -0.00672 62 2S -0.46501 0.11294 -0.48362 0.16573 -0.26326 63 6 H 1S 0.01118 0.02078 0.04559 0.01657 0.00683 64 2S -0.37686 0.30897 0.91607 0.43567 -0.61569 65 7 H 1S 0.03326 0.00333 -0.04839 0.01300 0.00672 66 2S 0.46500 0.11295 -0.48364 -0.16569 0.26320 67 8 H 1S -0.01118 0.02078 0.04559 -0.01658 -0.00683 68 2S 0.37686 0.30900 0.91605 -0.43573 0.61570 69 9 C 1S -0.00139 -0.00442 0.01223 0.02972 0.06343 70 2S 0.00263 0.03660 -0.01093 -0.04664 -0.09872 71 2PX 0.03935 -0.08154 -0.04326 0.00432 0.02777 72 2PY -0.01743 0.00129 0.02256 0.06970 0.06426 73 2PZ 0.03066 0.03211 -0.01911 -0.05306 -0.06106 74 3S 0.07982 0.04371 -0.24183 -0.55906 -1.00655 75 3PX 0.04289 -0.02114 -0.11026 0.02892 0.04959 76 3PY 0.08903 -0.04974 0.12722 -0.06570 0.17350 77 3PZ 0.14248 0.03921 -0.03007 -0.27622 -0.38943 78 4XX 0.00078 -0.00654 0.00041 0.00429 -0.00020 79 4YY 0.00364 0.00456 -0.00045 -0.00621 0.00565 80 4ZZ -0.00286 0.00670 0.00304 0.00340 0.00144 81 4XY -0.00182 -0.00218 -0.00326 0.00045 -0.00134 82 4XZ -0.00132 -0.00022 -0.01349 -0.00024 -0.00041 83 4YZ -0.00031 -0.00072 0.00023 0.00149 0.00178 84 10 H 1S -0.00095 0.02634 0.01175 0.00955 0.03218 85 2S -0.11824 -0.10985 0.21307 0.52542 0.92821 86 11 C 1S 0.00139 -0.00441 0.01223 -0.02972 -0.06343 87 2S -0.00263 0.03659 -0.01092 0.04664 0.09873 88 2PX -0.03935 -0.08153 -0.04326 -0.00432 -0.02777 89 2PY -0.01743 -0.00130 -0.02256 0.06971 0.06427 90 2PZ -0.03066 0.03210 -0.01910 0.05306 0.06106 91 3S -0.07981 0.04367 -0.24179 0.55907 1.00659 92 3PX -0.04288 -0.02113 -0.11026 -0.02891 -0.04959 93 3PY 0.08903 0.04975 -0.12723 -0.06568 0.17354 94 3PZ -0.14249 0.03919 -0.03004 0.27622 0.38943 95 4XX -0.00078 -0.00654 0.00041 -0.00429 0.00020 96 4YY -0.00364 0.00456 -0.00045 0.00621 -0.00565 97 4ZZ 0.00286 0.00670 0.00304 -0.00340 -0.00144 98 4XY -0.00182 0.00218 0.00326 0.00045 -0.00134 99 4XZ 0.00132 -0.00022 -0.01349 0.00024 0.00041 100 4YZ -0.00031 0.00072 -0.00023 0.00149 0.00178 101 12 H 1S 0.00095 0.02634 0.01175 -0.00954 -0.03218 102 2S 0.11824 -0.10981 0.21303 -0.52542 -0.92825 103 13 H 1S 0.02861 0.00612 0.00544 -0.00421 -0.05709 104 2S 0.52011 0.16698 -0.25374 -0.95435 -0.38094 105 14 H 1S -0.02861 0.00612 0.00544 0.00421 0.05709 106 2S -0.52012 0.16692 -0.25368 0.95437 0.38101 107 15 C 1S 0.02624 -0.01396 -0.01676 -0.00785 0.04218 108 2S -0.06258 0.03824 0.03015 -0.02410 -0.04743 109 2PX 0.14392 -0.06823 0.11328 0.09910 -0.03621 110 2PY -0.18168 0.00800 0.02480 -0.04045 0.09260 111 2PZ -0.00499 0.00423 -0.12229 -0.12891 0.11118 112 3S -0.22706 0.09844 0.29949 0.45496 -0.78139 113 3PX 0.23767 -0.05681 0.32379 0.22930 -0.10729 114 3PY -0.32985 0.02536 0.06810 -0.29535 0.23618 115 3PZ 0.21753 -0.00024 -0.27849 -0.33812 0.43336 116 4XX 0.01198 -0.00525 0.00452 -0.00059 -0.00039 117 4YY -0.01257 0.00436 -0.00139 -0.00482 0.01377 118 4ZZ 0.00383 -0.00411 -0.00952 0.00007 -0.00587 119 4XY 0.00496 0.00167 -0.00290 0.00597 0.00096 120 4XZ -0.00616 0.00558 -0.00588 -0.00475 -0.00355 121 4YZ -0.00086 0.00108 0.00682 -0.00227 0.00308 122 16 H 1S 0.03709 -0.01279 -0.03776 0.01631 -0.01426 123 2S 0.50222 -0.08717 -0.57804 -0.37681 0.56057 124 17 C 1S -0.02624 -0.01396 -0.01676 0.00785 -0.04218 125 2S 0.06258 0.03824 0.03015 0.02410 0.04743 126 2PX -0.14392 -0.06822 0.11327 -0.09911 0.03622 127 2PY -0.18168 -0.00800 -0.02481 -0.04045 0.09260 128 2PZ 0.00499 0.00423 -0.12228 0.12892 -0.11118 129 3S 0.22705 0.09846 0.29945 -0.45499 0.78144 130 3PX -0.23768 -0.05681 0.32377 -0.22933 0.10732 131 3PY -0.32985 -0.02536 -0.06813 -0.29534 0.23615 132 3PZ -0.21752 -0.00026 -0.27845 0.33814 -0.43336 133 4XX -0.01198 -0.00525 0.00452 0.00059 0.00039 134 4YY 0.01257 0.00436 -0.00139 0.00482 -0.01377 135 4ZZ -0.00383 -0.00411 -0.00952 -0.00007 0.00587 136 4XY 0.00496 -0.00167 0.00290 0.00597 0.00096 137 4XZ 0.00616 0.00558 -0.00588 0.00475 0.00355 138 4YZ -0.00086 -0.00108 -0.00682 -0.00227 0.00308 139 18 H 1S -0.03709 -0.01279 -0.03776 -0.01631 0.01426 140 2S -0.50220 -0.08719 -0.57800 0.37684 -0.56059 141 19 C 1S 0.00000 -0.11155 0.01901 0.00000 0.00000 142 2S 0.00000 0.17508 -0.00923 0.00000 0.00000 143 2PX 0.00000 -0.24841 -0.03643 -0.00001 0.00000 144 2PY -0.32612 0.00000 -0.00001 -0.23991 0.07985 145 2PZ 0.00000 0.14596 -0.04032 0.00001 0.00000 146 3S -0.00002 1.77810 -0.33818 0.00006 0.00002 147 3PX 0.00000 -0.67819 -0.12251 -0.00002 0.00001 148 3PY -0.76064 0.00001 -0.00002 -0.62606 0.14696 149 3PZ 0.00000 0.42600 -0.05164 0.00002 -0.00001 150 4XX 0.00000 -0.01296 0.00076 0.00000 0.00000 151 4YY 0.00000 -0.00124 -0.00298 0.00000 0.00000 152 4ZZ 0.00000 -0.01126 0.00210 0.00000 0.00000 153 4XY 0.02240 0.00000 0.00000 0.01428 -0.00449 154 4XZ 0.00000 -0.00619 -0.00290 0.00000 0.00000 155 4YZ -0.01222 0.00000 0.00000 -0.00753 0.00281 156 20 H 1S 0.00000 -0.05258 0.01378 0.00000 0.00000 157 2S 0.00002 -1.20895 0.27791 -0.00004 0.00000 158 21 H 1S 0.00000 -0.06748 0.01463 0.00000 0.00000 159 2S 0.00001 -1.49654 -0.00264 -0.00005 0.00000 160 22 O 1S 0.06412 0.00764 -0.02938 0.04879 -0.01167 161 2S -0.09329 0.00497 0.04261 -0.07170 0.01518 162 2PX 0.00181 -0.01940 0.08665 0.01867 -0.01575 163 2PY -0.07551 -0.00891 0.04580 -0.03988 -0.00323 164 2PZ -0.05364 -0.00428 -0.00796 -0.06814 0.03592 165 3S -0.73660 -0.10135 0.37244 -0.59746 0.15309 166 3PX 0.03037 0.03007 0.14851 0.02417 -0.00211 167 3PY -0.16450 0.00610 0.13722 -0.13162 0.00052 168 3PZ -0.08031 -0.03158 0.00367 -0.12661 0.07664 169 4XX 0.03387 0.01433 -0.00634 0.01933 -0.00531 170 4YY 0.01164 0.00847 -0.00464 0.01008 -0.00400 171 4ZZ 0.02240 0.00639 -0.01298 0.01594 -0.00434 172 4XY -0.00536 -0.00335 0.00063 -0.00112 0.00308 173 4XZ -0.00980 -0.01245 -0.00480 -0.00448 0.00145 174 4YZ -0.00028 0.00053 -0.00108 -0.00246 -0.00183 175 23 O 1S -0.06412 0.00764 -0.02938 -0.04879 0.01167 176 2S 0.09329 0.00497 0.04261 0.07170 -0.01518 177 2PX -0.00181 -0.01940 0.08665 -0.01867 0.01575 178 2PY -0.07551 0.00891 -0.04581 -0.03988 -0.00323 179 2PZ 0.05364 -0.00429 -0.00795 0.06814 -0.03592 180 3S 0.73659 -0.10137 0.37248 0.59744 -0.15311 181 3PX -0.03038 0.03007 0.14851 -0.02418 0.00211 182 3PY -0.16450 -0.00610 -0.13723 -0.13161 0.00052 183 3PZ 0.08030 -0.03158 0.00368 0.12661 -0.07665 184 4XX -0.03387 0.01433 -0.00634 -0.01933 0.00531 185 4YY -0.01164 0.00847 -0.00464 -0.01008 0.00400 186 4ZZ -0.02240 0.00639 -0.01298 -0.01594 0.00434 187 4XY -0.00536 0.00335 -0.00063 -0.00112 0.00308 188 4XZ 0.00980 -0.01245 -0.00480 0.00448 -0.00145 189 4YZ -0.00028 -0.00053 0.00108 -0.00246 -0.00184 51 52 53 54 55 V V V V V Eigenvalues -- 0.16358 0.16520 0.18413 0.18544 0.19513 1 1 C 1S 0.04114 -0.00658 0.02327 -0.04873 0.08349 2 2S -0.02992 0.00676 -0.00985 0.03504 -0.08936 3 2PX -0.03678 -0.17339 -0.06257 0.09317 -0.04718 4 2PY 0.03883 -0.00477 0.03680 0.02840 -0.07505 5 2PZ -0.06503 0.05164 0.03296 0.11876 0.01688 6 3S -0.77942 0.06108 -0.49142 0.99591 -1.26202 7 3PX 0.03540 -0.46532 0.02010 0.24782 -0.17700 8 3PY 0.30346 -0.02162 0.12414 0.41178 -0.23312 9 3PZ -0.25373 0.27894 0.08216 0.47728 -0.01848 10 4XX 0.01298 -0.01049 0.00078 -0.00146 0.00150 11 4YY -0.00283 0.00063 0.00234 -0.00667 0.01872 12 4ZZ -0.00030 0.01030 0.00467 -0.00001 0.00267 13 4XY 0.00630 -0.00976 0.00052 -0.00247 0.00245 14 4XZ -0.00572 0.00479 -0.00352 -0.00108 -0.00498 15 4YZ -0.00626 0.00988 0.00692 -0.00368 -0.00247 16 2 C 1S -0.10308 0.02653 -0.01481 -0.03222 -0.04203 17 2S 0.11423 -0.02811 0.01071 0.06861 0.08460 18 2PX -0.01099 -0.15090 -0.03495 -0.05180 0.04117 19 2PY -0.04526 -0.02385 0.01253 -0.06257 -0.10680 20 2PZ -0.02602 0.01263 -0.06756 0.05357 0.05780 21 3S 1.75355 -0.41274 0.26789 0.36778 0.45867 22 3PX -0.02906 -0.45810 -0.06203 -0.22962 0.22743 23 3PY -0.24107 -0.14261 0.14088 -0.45112 -0.65519 24 3PZ -0.04872 0.09454 -0.25296 -0.09526 0.20115 25 4XX -0.00760 0.01178 -0.00063 0.00599 0.00100 26 4YY -0.00040 -0.00564 -0.00019 0.00323 -0.00039 27 4ZZ -0.01001 -0.00080 -0.00283 -0.01277 -0.00648 28 4XY 0.00042 0.01400 0.00560 0.00806 -0.00921 29 4XZ -0.00409 -0.00112 -0.00307 0.00289 -0.00020 30 4YZ 0.00202 0.00208 0.00462 0.00003 -0.00481 31 3 C 1S -0.10308 0.02653 -0.01481 0.03222 0.04203 32 2S 0.11423 -0.02811 0.01072 -0.06861 -0.08460 33 2PX -0.01099 -0.15090 -0.03494 0.05180 -0.04118 34 2PY 0.04526 0.02385 -0.01253 -0.06257 -0.10680 35 2PZ -0.02602 0.01263 -0.06756 -0.05357 -0.05780 36 3S 1.75355 -0.41273 0.26792 -0.36779 -0.45869 37 3PX -0.02905 -0.45810 -0.06204 0.22963 -0.22746 38 3PY 0.24107 0.14261 -0.14085 -0.45110 -0.65518 39 3PZ -0.04875 0.09454 -0.25296 0.09526 -0.20115 40 4XX -0.00760 0.01178 -0.00063 -0.00599 -0.00100 41 4YY -0.00041 -0.00564 -0.00019 -0.00323 0.00039 42 4ZZ -0.01001 -0.00080 -0.00283 0.01277 0.00648 43 4XY -0.00042 -0.01400 -0.00560 0.00806 -0.00921 44 4XZ -0.00409 -0.00112 -0.00307 -0.00289 0.00020 45 4YZ -0.00202 -0.00208 -0.00462 0.00003 -0.00481 46 4 C 1S 0.04115 -0.00658 0.02327 0.04873 -0.08349 47 2S -0.02992 0.00676 -0.00985 -0.03504 0.08936 48 2PX -0.03678 -0.17340 -0.06257 -0.09317 0.04717 49 2PY -0.03882 0.00477 -0.03680 0.02840 -0.07505 50 2PZ -0.06502 0.05164 0.03297 -0.11876 -0.01687 51 3S -0.77952 0.06104 -0.49142 -0.99591 1.26203 52 3PX 0.03539 -0.46534 0.02011 -0.24781 0.17699 53 3PY -0.30344 0.02163 -0.12416 0.41177 -0.23311 54 3PZ -0.25370 0.27893 0.08220 -0.47730 0.01851 55 4XX 0.01298 -0.01049 0.00078 0.00146 -0.00150 56 4YY -0.00283 0.00063 0.00234 0.00667 -0.01872 57 4ZZ -0.00030 0.01030 0.00467 0.00001 -0.00267 58 4XY -0.00630 0.00976 -0.00052 -0.00247 0.00245 59 4XZ -0.00572 0.00479 -0.00352 0.00108 0.00498 60 4YZ 0.00626 -0.00988 -0.00692 -0.00368 -0.00247 61 5 H 1S 0.02039 0.00990 -0.01111 -0.00524 -0.00344 62 2S 0.57282 0.33950 0.21317 -0.75123 0.52928 63 6 H 1S -0.02062 0.06542 0.02965 0.01333 0.02091 64 2S 0.04093 0.36249 0.34621 0.27985 0.45730 65 7 H 1S 0.02039 0.00990 -0.01111 0.00524 0.00344 66 2S 0.57284 0.33953 0.21315 0.75124 -0.52928 67 8 H 1S -0.02062 0.06542 0.02965 -0.01334 -0.02091 68 2S 0.04098 0.36250 0.34626 -0.27987 -0.45728 69 9 C 1S 0.03470 0.00248 -0.00145 0.03892 0.05990 70 2S -0.03226 -0.05430 0.00233 -0.07109 -0.11884 71 2PX -0.00839 0.02464 -0.03971 0.05659 -0.05579 72 2PY 0.07219 0.01298 -0.01550 0.04966 0.04348 73 2PZ -0.00528 -0.02760 -0.00480 0.00177 -0.07273 74 3S -0.70149 0.01716 0.07480 -0.16959 -0.54989 75 3PX 0.01537 0.05417 0.02108 0.12560 -0.05913 76 3PY 0.35357 0.04086 -0.05041 0.33639 0.41640 77 3PZ 0.06201 -0.09424 -0.04054 -0.27138 -0.55872 78 4XX -0.00424 0.00546 -0.00047 -0.00051 -0.00091 79 4YY -0.00208 -0.00576 -0.00093 0.00716 0.01195 80 4ZZ 0.01215 -0.01188 0.00319 0.00846 -0.00024 81 4XY -0.00047 0.00829 -0.00055 -0.00187 0.00135 82 4XZ 0.00089 -0.00037 0.00285 -0.00054 -0.00030 83 4YZ 0.00633 0.00268 -0.00561 0.00302 0.00678 84 10 H 1S 0.01863 -0.03371 0.03316 0.04202 0.02691 85 2S 0.47168 0.12918 0.01098 0.58374 1.01462 86 11 C 1S 0.03469 0.00248 -0.00145 -0.03892 -0.05990 87 2S -0.03225 -0.05430 0.00233 0.07109 0.11884 88 2PX -0.00839 0.02463 -0.03971 -0.05659 0.05579 89 2PY -0.07219 -0.01298 0.01550 0.04965 0.04348 90 2PZ -0.00528 -0.02760 -0.00480 -0.00178 0.07273 91 3S -0.70141 0.01716 0.07479 0.16959 0.54990 92 3PX 0.01536 0.05416 0.02108 -0.12559 0.05913 93 3PY -0.35355 -0.04087 0.05039 0.33639 0.41641 94 3PZ 0.06205 -0.09423 -0.04056 0.27135 0.55870 95 4XX -0.00424 0.00546 -0.00047 0.00051 0.00091 96 4YY -0.00208 -0.00576 -0.00093 -0.00716 -0.01195 97 4ZZ 0.01215 -0.01188 0.00319 -0.00846 0.00024 98 4XY 0.00047 -0.00829 0.00055 -0.00187 0.00135 99 4XZ 0.00089 -0.00037 0.00285 0.00054 0.00030 100 4YZ -0.00633 -0.00268 0.00561 0.00302 0.00678 101 12 H 1S 0.01863 -0.03371 0.03316 -0.04202 -0.02691 102 2S 0.47161 0.12918 0.01101 -0.58371 -1.01461 103 13 H 1S -0.01358 -0.02532 0.00028 0.01132 0.05181 104 2S -0.89754 -0.03378 0.02523 0.61457 0.94972 105 14 H 1S -0.01357 -0.02532 0.00028 -0.01132 -0.05181 106 2S -0.89752 -0.03378 0.02528 -0.61459 -0.94972 107 15 C 1S 0.03130 -0.03956 -0.01454 -0.06617 0.03533 108 2S -0.02624 0.06795 0.02612 0.07943 -0.02314 109 2PX -0.13087 -0.14091 -0.10845 0.02258 0.00741 110 2PY -0.02678 0.05549 0.02102 -0.02854 0.00900 111 2PZ 0.01425 -0.08196 -0.09116 -0.14153 0.01565 112 3S -0.62282 0.55468 0.24532 1.06085 -0.86480 113 3PX -0.33612 -0.26909 -0.33356 0.14550 -0.14672 114 3PY -0.27861 0.17877 0.13927 -0.01865 0.36889 115 3PZ -0.01946 -0.28417 -0.21860 -0.46695 0.02461 116 4XX 0.00398 -0.01219 -0.00264 -0.00039 0.00253 117 4YY -0.00598 0.00765 0.00502 -0.01285 0.00242 118 4ZZ 0.00517 0.00253 0.00073 -0.00474 -0.00172 119 4XY 0.01263 0.01504 0.01008 -0.00009 -0.00079 120 4XZ 0.00974 0.00914 0.00846 -0.00177 -0.00410 121 4YZ 0.00738 0.01076 -0.00164 -0.00457 -0.00069 122 16 H 1S 0.01288 -0.03840 -0.02305 -0.03983 -0.00163 123 2S 0.35721 -0.67636 -0.47042 -0.98360 0.23136 124 17 C 1S 0.03130 -0.03955 -0.01455 0.06617 -0.03533 125 2S -0.02623 0.06795 0.02612 -0.07943 0.02314 126 2PX -0.13087 -0.14091 -0.10845 -0.02258 -0.00742 127 2PY 0.02679 -0.05549 -0.02101 -0.02854 0.00900 128 2PZ 0.01424 -0.08195 -0.09116 0.14153 -0.01566 129 3S -0.62275 0.55464 0.24534 -1.06085 0.86480 130 3PX -0.33610 -0.26908 -0.33355 -0.14550 0.14671 131 3PY 0.27864 -0.17879 -0.13927 -0.01864 0.36889 132 3PZ -0.01951 -0.28415 -0.21861 0.46695 -0.02463 133 4XX 0.00398 -0.01219 -0.00264 0.00039 -0.00253 134 4YY -0.00598 0.00765 0.00502 0.01285 -0.00242 135 4ZZ 0.00518 0.00253 0.00073 0.00474 0.00172 136 4XY -0.01263 -0.01504 -0.01008 -0.00009 -0.00079 137 4XZ 0.00974 0.00914 0.00846 0.00177 0.00410 138 4YZ -0.00738 -0.01076 0.00164 -0.00457 -0.00070 139 18 H 1S 0.01288 -0.03840 -0.02305 0.03983 0.00162 140 2S 0.35716 -0.67632 -0.47044 0.98360 -0.23138 141 19 C 1S 0.03311 0.02153 -0.01078 0.00000 0.00000 142 2S -0.05589 -0.03895 0.00945 0.00000 0.00000 143 2PX -0.11115 -0.06572 0.31650 0.00001 0.00000 144 2PY 0.00001 0.00000 0.00000 0.07132 -0.01562 145 2PZ 0.05501 -0.21351 0.28820 0.00001 0.00000 146 3S -0.35327 -0.42376 0.07518 0.00001 0.00000 147 3PX -0.38232 -0.16740 0.87072 0.00002 0.00000 148 3PY 0.00001 0.00000 -0.00001 0.28249 -0.18864 149 3PZ 0.10307 -0.56074 0.72581 0.00002 0.00001 150 4XX -0.00396 -0.01317 0.00208 0.00000 0.00000 151 4YY 0.01139 0.01031 0.00221 0.00000 0.00000 152 4ZZ -0.00426 0.00438 -0.00757 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 -0.00705 0.00384 154 4XZ -0.00766 0.00355 0.00487 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00703 -0.00257 156 20 H 1S -0.01189 0.02187 -0.05335 0.00000 0.00000 157 2S 0.11648 0.95513 -1.23098 -0.00004 -0.00001 158 21 H 1S -0.02287 -0.04437 0.03614 0.00000 0.00000 159 2S -0.20087 -0.31754 1.35032 0.00003 0.00001 160 22 O 1S -0.01293 0.03035 0.02423 -0.01129 0.00689 161 2S 0.01383 -0.06607 -0.03204 0.01146 0.00094 162 2PX -0.02712 -0.10446 -0.09410 -0.03070 -0.00065 163 2PY 0.03395 -0.02098 -0.05007 0.04874 -0.04501 164 2PZ 0.08125 0.10092 -0.00879 0.01835 -0.00603 165 3S 0.19397 -0.30378 -0.34124 0.16381 -0.12322 166 3PX -0.03055 -0.14607 -0.22134 -0.06658 0.01716 167 3PY 0.08751 -0.05172 -0.09930 0.07674 -0.08118 168 3PZ 0.10769 0.20935 -0.03991 -0.00418 -0.03028 169 4XX -0.00340 0.00612 0.00139 -0.00835 0.01049 170 4YY -0.00868 -0.00017 0.00687 -0.00124 -0.00045 171 4ZZ -0.00250 0.00440 0.01481 -0.00666 0.00724 172 4XY 0.00476 -0.00726 0.00365 -0.00399 0.00256 173 4XZ -0.00402 0.00067 -0.00230 0.00499 -0.00262 174 4YZ -0.00335 -0.00780 0.00522 0.00300 -0.00255 175 23 O 1S -0.01293 0.03035 0.02423 0.01129 -0.00689 176 2S 0.01383 -0.06607 -0.03204 -0.01146 -0.00094 177 2PX -0.02712 -0.10446 -0.09410 0.03070 0.00065 178 2PY -0.03395 0.02098 0.05007 0.04874 -0.04501 179 2PZ 0.08125 0.10092 -0.00879 -0.01835 0.00603 180 3S 0.19394 -0.30378 -0.34123 -0.16381 0.12322 181 3PX -0.03055 -0.14607 -0.22134 0.06658 -0.01716 182 3PY -0.08751 0.05172 0.09930 0.07674 -0.08118 183 3PZ 0.10769 0.20935 -0.03991 0.00417 0.03028 184 4XX -0.00340 0.00612 0.00139 0.00835 -0.01049 185 4YY -0.00868 -0.00017 0.00687 0.00124 0.00045 186 4ZZ -0.00250 0.00440 0.01481 0.00666 -0.00724 187 4XY -0.00476 0.00726 -0.00365 -0.00399 0.00256 188 4XZ -0.00402 0.00067 -0.00230 -0.00499 0.00262 189 4YZ 0.00335 0.00780 -0.00522 0.00300 -0.00255 56 57 58 59 60 V V V V V Eigenvalues -- 0.20679 0.21161 0.22474 0.22840 0.23841 1 1 C 1S -0.04842 -0.01308 -0.00109 -0.02652 0.01073 2 2S 0.02385 0.01287 -0.00738 0.01164 -0.02902 3 2PX 0.00429 -0.04630 -0.01002 -0.16322 0.04420 4 2PY -0.09139 -0.00597 -0.04868 0.18407 -0.01075 5 2PZ 0.09706 -0.00601 0.01868 -0.17382 0.00693 6 3S 1.05391 0.24507 0.12898 0.56089 -0.13046 7 3PX -0.36788 -0.37609 0.03555 -0.72595 0.19496 8 3PY -0.29327 0.02411 -0.14581 0.90468 0.07595 9 3PZ 0.40556 -0.02839 -0.10613 -0.66701 0.10313 10 4XX -0.00113 -0.01234 0.00380 0.00896 0.01266 11 4YY -0.00562 0.00176 -0.00799 -0.01400 -0.00646 12 4ZZ -0.00414 0.01139 0.00143 0.00286 -0.00969 13 4XY -0.01130 -0.00009 -0.01774 0.00556 0.01084 14 4XZ 0.01928 0.00606 -0.01107 0.00314 0.00021 15 4YZ 0.01095 -0.00905 -0.00134 0.00505 0.00477 16 2 C 1S 0.00880 0.01994 -0.05630 -0.02247 -0.02708 17 2S 0.00003 -0.01640 0.04636 0.04284 0.01062 18 2PX -0.26641 0.06513 -0.05641 -0.05294 -0.01281 19 2PY -0.06338 -0.17719 0.16666 -0.03957 -0.01114 20 2PZ 0.01979 0.15886 0.20943 -0.04930 -0.18155 21 3S -0.19699 -0.32874 1.06702 0.30043 0.52158 22 3PX -0.99065 0.22409 -0.29500 -0.18161 -0.36647 23 3PY -0.39000 -0.76082 0.78029 -0.31655 -0.00395 24 3PZ 0.11198 0.71527 0.85603 0.00905 -0.66080 25 4XX -0.00405 0.00742 0.00021 -0.01374 -0.01120 26 4YY 0.00385 -0.00307 0.00509 0.00569 0.00083 27 4ZZ 0.00286 -0.00240 -0.01530 0.00554 0.00294 28 4XY 0.00744 -0.00544 0.00490 0.01339 0.00494 29 4XZ -0.00660 0.00380 0.00041 -0.00720 -0.00500 30 4YZ -0.00133 -0.00411 -0.01589 -0.00514 0.00839 31 3 C 1S 0.00880 0.01993 -0.05629 0.02250 -0.02709 32 2S 0.00003 -0.01639 0.04634 -0.04286 0.01062 33 2PX -0.26641 0.06513 -0.05639 0.05296 -0.01278 34 2PY 0.06338 0.17720 -0.16667 -0.03949 0.01114 35 2PZ 0.01979 0.15885 0.20946 0.04923 -0.18156 36 3S -0.19699 -0.32875 1.06689 -0.30089 0.52184 37 3PX -0.99064 0.22407 -0.29493 0.18174 -0.36648 38 3PY 0.39002 0.76085 -0.78040 -0.31621 0.00397 39 3PZ 0.11197 0.71525 0.85606 -0.00934 -0.66078 40 4XX -0.00405 0.00742 0.00022 0.01374 -0.01120 41 4YY 0.00385 -0.00307 0.00509 -0.00569 0.00083 42 4ZZ 0.00286 -0.00240 -0.01530 -0.00553 0.00294 43 4XY -0.00744 0.00544 -0.00489 0.01339 -0.00494 44 4XZ -0.00660 0.00380 0.00042 0.00720 -0.00500 45 4YZ 0.00133 0.00411 0.01589 -0.00514 -0.00839 46 4 C 1S -0.04842 -0.01308 -0.00108 0.02652 0.01073 47 2S 0.02385 0.01287 -0.00739 -0.01164 -0.02902 48 2PX 0.00429 -0.04630 -0.00996 0.16322 0.04422 49 2PY 0.09139 0.00597 0.04876 0.18405 0.01063 50 2PZ 0.09706 -0.00602 0.01875 0.17381 0.00701 51 3S 1.05390 0.24511 0.12876 -0.56092 -0.13038 52 3PX -0.36789 -0.37612 0.03582 0.72591 0.19506 53 3PY 0.29328 -0.02412 0.14618 0.90463 -0.07643 54 3PZ 0.40554 -0.02843 -0.10589 0.66704 0.10346 55 4XX -0.00113 -0.01234 0.00380 -0.00896 0.01266 56 4YY -0.00562 0.00176 -0.00798 0.01400 -0.00647 57 4ZZ -0.00414 0.01139 0.00143 -0.00286 -0.00969 58 4XY 0.01130 0.00009 0.01774 0.00556 -0.01084 59 4XZ 0.01928 0.00606 -0.01108 -0.00313 0.00021 60 4YZ -0.01095 0.00905 0.00134 0.00505 -0.00477 61 5 H 1S 0.05848 0.00571 0.01674 0.06848 0.00227 62 2S -0.37141 0.17943 -0.04016 1.28495 -0.09533 63 6 H 1S 0.01798 0.01603 0.02447 -0.00728 -0.02013 64 2S 0.01327 -0.07340 -0.02690 -0.55496 0.10057 65 7 H 1S 0.05848 0.00571 0.01671 -0.06849 0.00228 66 2S -0.37140 0.17946 -0.04065 -1.28492 -0.09541 67 8 H 1S 0.01798 0.01603 0.02448 0.00727 -0.02010 68 2S 0.01327 -0.07345 -0.02670 0.55495 0.10113 69 9 C 1S 0.00551 0.03080 0.04808 0.00779 -0.01968 70 2S 0.01812 -0.06651 -0.03921 -0.01923 0.00971 71 2PX 0.01410 -0.01098 0.01097 0.01475 0.05462 72 2PY 0.04630 0.11508 0.05043 -0.00751 -0.06089 73 2PZ -0.05187 -0.06890 0.22438 -0.01385 -0.06038 74 3S -0.22480 -0.72189 -0.98323 -0.07788 0.44186 75 3PX 0.14324 -0.01306 -0.04060 0.11160 0.05613 76 3PY 0.14036 0.44354 0.30371 -0.00089 -0.17654 77 3PZ -0.16207 -0.22208 0.88793 -0.06072 -0.17391 78 4XX -0.00261 0.00714 -0.00430 0.00004 0.00177 79 4YY 0.00651 0.00161 -0.00682 0.00208 -0.00303 80 4ZZ 0.00198 -0.01220 0.01975 -0.00244 -0.00352 81 4XY 0.01335 -0.00714 0.00222 0.00148 0.00717 82 4XZ 0.00538 0.00147 -0.00129 0.00204 0.00064 83 4YZ 0.00020 0.00874 0.02568 0.00093 -0.01354 84 10 H 1S 0.01159 -0.02762 -0.04129 -0.01069 0.02760 85 2S 0.33432 0.75698 -0.38581 0.08901 -0.05444 86 11 C 1S 0.00551 0.03081 0.04808 -0.00780 -0.01968 87 2S 0.01812 -0.06651 -0.03920 0.01924 0.00971 88 2PX 0.01410 -0.01098 0.01097 -0.01475 0.05460 89 2PY -0.04630 -0.11508 -0.05043 -0.00750 0.06088 90 2PZ -0.05187 -0.06890 0.22439 0.01376 -0.06034 91 3S -0.22481 -0.72190 -0.98321 0.07823 0.44189 92 3PX 0.14324 -0.01305 -0.04065 -0.11158 0.05604 93 3PY -0.14038 -0.44355 -0.30367 -0.00078 0.17653 94 3PZ -0.16209 -0.22210 0.88798 0.06037 -0.17369 95 4XX -0.00261 0.00714 -0.00430 -0.00004 0.00177 96 4YY 0.00651 0.00161 -0.00682 -0.00208 -0.00303 97 4ZZ 0.00198 -0.01219 0.01975 0.00244 -0.00352 98 4XY -0.01335 0.00714 -0.00222 0.00149 -0.00717 99 4XZ 0.00538 0.00147 -0.00129 -0.00204 0.00064 100 4YZ -0.00020 -0.00874 -0.02568 0.00094 0.01354 101 12 H 1S 0.01159 -0.02762 -0.04129 0.01071 0.02761 102 2S 0.33436 0.75701 -0.38587 -0.08883 -0.05463 103 13 H 1S 0.01123 -0.02826 0.03617 -0.00919 -0.00497 104 2S -0.31721 -0.76603 0.46478 0.39366 -0.16695 105 14 H 1S 0.01123 -0.02826 0.03618 0.00917 -0.00500 106 2S -0.31719 -0.76601 0.46461 -0.39388 -0.16690 107 15 C 1S 0.05457 -0.03171 0.01885 -0.06268 0.05313 108 2S -0.07605 0.03311 -0.03370 0.10215 -0.07777 109 2PX 0.06158 0.09385 0.03443 0.06958 -0.00552 110 2PY -0.07562 0.03706 0.01669 0.00080 -0.13693 111 2PZ -0.07250 0.07568 -0.06479 0.00477 -0.08352 112 3S -0.91434 0.67765 -0.20929 0.80018 -0.88683 113 3PX 0.21340 0.49899 -0.04917 0.19581 -0.21383 114 3PY -0.42089 0.16371 0.02662 -0.05992 -0.26799 115 3PZ -0.32708 0.24213 -0.36748 -0.12277 -0.28902 116 4XX 0.00954 -0.01148 0.00142 -0.01478 0.00857 117 4YY -0.00920 0.00641 -0.00806 -0.00726 0.00731 118 4ZZ 0.00091 0.00448 0.00872 0.00491 -0.00575 119 4XY 0.00089 -0.00999 -0.01991 0.00241 -0.00300 120 4XZ -0.00358 -0.00820 0.00973 0.00198 0.00108 121 4YZ 0.02274 -0.00816 0.00993 -0.00225 0.01670 122 16 H 1S -0.03586 0.01358 0.00434 -0.00638 -0.07194 123 2S 0.14852 -0.03692 -0.17273 -0.45273 0.08924 124 17 C 1S 0.05457 -0.03171 0.01887 0.06267 0.05314 125 2S -0.07605 0.03312 -0.03374 -0.10214 -0.07780 126 2PX 0.06158 0.09385 0.03441 -0.06959 -0.00552 127 2PY 0.07563 -0.03706 -0.01669 0.00080 0.13690 128 2PZ -0.07250 0.07568 -0.06479 -0.00473 -0.08348 129 3S -0.91432 0.67774 -0.20963 -0.80006 -0.88702 130 3PX 0.21341 0.49899 -0.04925 -0.19577 -0.21391 131 3PY 0.42090 -0.16369 -0.02665 -0.05992 0.26785 132 3PZ -0.32709 0.24212 -0.36743 0.12294 -0.28885 133 4XX 0.00954 -0.01148 0.00143 0.01478 0.00857 134 4YY -0.00920 0.00641 -0.00805 0.00727 0.00731 135 4ZZ 0.00091 0.00448 0.00872 -0.00491 -0.00574 136 4XY -0.00089 0.00999 0.01991 0.00240 0.00300 137 4XZ -0.00358 -0.00820 0.00973 -0.00199 0.00108 138 4YZ -0.02274 0.00816 -0.00994 -0.00225 -0.01670 139 18 H 1S -0.03586 0.01358 0.00434 0.00638 -0.07193 140 2S 0.14851 -0.03697 -0.17253 0.45281 0.08946 141 19 C 1S 0.02050 -0.07675 -0.03853 0.00001 -0.10142 142 2S -0.04599 0.13121 0.07439 -0.00001 0.13136 143 2PX -0.01244 0.12961 0.12509 -0.00002 0.09564 144 2PY 0.00000 0.00000 -0.00002 -0.07965 0.00001 145 2PZ 0.17323 -0.05360 -0.05635 0.00001 -0.19835 146 3S -0.14596 0.98469 0.43931 -0.00009 1.46923 147 3PX -0.06956 0.53552 0.35913 -0.00007 0.53791 148 3PY 0.00000 -0.00001 -0.00005 -0.21168 0.00007 149 3PZ 0.39415 -0.20231 -0.25976 0.00006 -0.83566 150 4XX 0.00000 0.00702 -0.00118 0.00000 0.00874 151 4YY -0.00178 -0.01434 -0.00560 0.00000 -0.02434 152 4ZZ 0.00123 0.00314 0.00824 0.00000 0.01292 153 4XY 0.00000 0.00000 0.00000 0.00054 0.00000 154 4XZ -0.01356 0.01767 0.00631 0.00000 0.02150 155 4YZ 0.00000 0.00000 0.00000 -0.00521 0.00000 156 20 H 1S -0.00199 0.00017 0.02538 -0.00001 0.04498 157 2S -0.38813 -0.35430 -0.00916 0.00000 0.15316 158 21 H 1S 0.01375 0.02806 0.01606 0.00000 0.05222 159 2S 0.25445 0.00575 0.12556 -0.00002 -0.42544 160 22 O 1S -0.04487 0.03069 0.01416 0.00637 0.03669 161 2S 0.04502 -0.03763 -0.01173 0.00174 -0.03839 162 2PX 0.08025 0.00565 0.07975 0.07245 0.17566 163 2PY 0.09028 -0.12459 -0.05293 0.00460 -0.21290 164 2PZ -0.05232 -0.10473 -0.00737 -0.02630 -0.02675 165 3S 0.67404 -0.40546 -0.21420 -0.12660 -0.59545 166 3PX 0.22805 0.04007 0.13951 0.08078 0.33043 167 3PY 0.16890 -0.24347 -0.16767 -0.02702 -0.49965 168 3PZ -0.10175 -0.18912 -0.02402 -0.05493 -0.07796 169 4XX -0.01946 0.01737 0.00367 -0.00148 0.00713 170 4YY -0.01783 0.01012 0.00439 0.00577 0.01136 171 4ZZ -0.02034 0.00987 0.01032 0.00829 0.02228 172 4XY 0.00443 -0.00506 -0.00787 -0.00198 -0.00651 173 4XZ 0.00000 0.00456 0.00571 0.00023 0.01364 174 4YZ -0.00504 0.00749 0.00042 0.00044 -0.00378 175 23 O 1S -0.04487 0.03069 0.01416 -0.00637 0.03669 176 2S 0.04502 -0.03763 -0.01173 -0.00173 -0.03839 177 2PX 0.08025 0.00566 0.07972 -0.07249 0.17569 178 2PY -0.09028 0.12459 0.05293 0.00458 0.21292 179 2PZ -0.05232 -0.10473 -0.00736 0.02630 -0.02676 180 3S 0.67404 -0.40545 -0.21414 0.12669 -0.59544 181 3PX 0.22805 0.04008 0.13948 -0.08084 0.33051 182 3PY -0.16891 0.24347 0.16766 -0.02709 0.49968 183 3PZ -0.10176 -0.18912 -0.02399 0.05493 -0.07799 184 4XX -0.01946 0.01737 0.00367 0.00148 0.00713 185 4YY -0.01783 0.01012 0.00439 -0.00577 0.01136 186 4ZZ -0.02034 0.00987 0.01032 -0.00829 0.02228 187 4XY -0.00443 0.00506 0.00787 -0.00199 0.00651 188 4XZ 0.00000 0.00456 0.00571 -0.00023 0.01364 189 4YZ 0.00504 -0.00749 -0.00042 0.00044 0.00378 61 62 63 64 65 V V V V V Eigenvalues -- 0.23983 0.25682 0.28436 0.31690 0.34493 1 1 C 1S -0.00886 -0.00186 -0.05130 0.01109 -0.01526 2 2S 0.00565 -0.00116 0.03735 0.04042 -0.00439 3 2PX 0.02836 0.04981 -0.19947 -0.14666 -0.10697 4 2PY 0.29394 -0.03549 -0.02833 0.01226 -0.12557 5 2PZ 0.16763 -0.05776 0.09170 -0.00024 0.14509 6 3S 0.19862 0.03913 0.99364 -0.58072 0.49722 7 3PX 0.17460 0.13989 -1.01763 -0.05329 -0.57738 8 3PY 1.13502 -0.10854 0.12555 -0.11108 -0.46445 9 3PZ 0.66356 -0.23336 0.46474 -0.17984 0.81101 10 4XX 0.01307 -0.00155 -0.01464 -0.00722 0.00464 11 4YY -0.02039 0.00200 -0.00124 0.00007 0.00678 12 4ZZ 0.00898 -0.00353 0.00887 0.01029 -0.01101 13 4XY -0.00001 -0.00309 0.00510 0.00049 0.00105 14 4XZ -0.00146 0.00001 0.00862 -0.01270 0.01625 15 4YZ -0.00557 -0.00003 -0.00592 0.00127 0.00321 16 2 C 1S -0.02445 -0.02201 0.07373 -0.04098 0.00973 17 2S 0.01419 0.01349 -0.08174 0.00968 0.00817 18 2PX 0.07073 -0.02587 -0.07184 -0.04410 -0.29768 19 2PY -0.00875 -0.00754 -0.10297 0.05486 -0.00723 20 2PZ -0.01885 0.00236 0.10614 0.06320 -0.07758 21 3S 0.61348 0.67081 -1.44611 1.30153 -0.42906 22 3PX -0.03181 0.12087 -0.27110 -0.20945 -1.44089 23 3PY -0.08332 -0.00160 -0.40099 0.50060 -0.32321 24 3PZ 0.04588 0.21550 0.81426 0.26909 -0.49552 25 4XX -0.00747 -0.00086 0.02288 0.01672 -0.00645 26 4YY 0.01168 0.01175 -0.01488 0.00643 0.00154 27 4ZZ -0.00751 -0.01214 -0.00034 -0.02589 0.00376 28 4XY 0.01199 -0.01938 0.00286 0.00885 0.01299 29 4XZ 0.00676 -0.00334 -0.00040 -0.00617 -0.01706 30 4YZ -0.00769 -0.01140 -0.02025 0.00562 0.00774 31 3 C 1S 0.02443 0.02201 -0.07373 0.04098 -0.00973 32 2S -0.01418 -0.01348 0.08174 -0.00968 -0.00817 33 2PX -0.07074 0.02588 0.07184 0.04410 0.29769 34 2PY -0.00875 -0.00755 -0.10298 0.05486 -0.00723 35 2PZ 0.01876 -0.00236 -0.10614 -0.06320 0.07759 36 3S -0.61324 -0.67079 1.44614 -1.30153 0.42905 37 3PX 0.03164 -0.12087 0.27110 0.20945 1.44091 38 3PY -0.08335 -0.00162 -0.40103 0.50058 -0.32320 39 3PZ -0.04621 -0.21552 -0.81424 -0.26910 0.49553 40 4XX 0.00746 0.00086 -0.02288 -0.01672 0.00645 41 4YY -0.01168 -0.01175 0.01488 -0.00643 -0.00154 42 4ZZ 0.00751 0.01214 0.00034 0.02589 -0.00376 43 4XY 0.01199 -0.01938 0.00286 0.00885 0.01300 44 4XZ -0.00676 0.00334 0.00040 0.00617 0.01706 45 4YZ -0.00770 -0.01140 -0.02025 0.00562 0.00774 46 4 C 1S 0.00887 0.00186 0.05130 -0.01109 0.01526 47 2S -0.00566 0.00116 -0.03735 -0.04042 0.00439 48 2PX -0.02833 -0.04981 0.19947 0.14666 0.10697 49 2PY 0.29394 -0.03549 -0.02833 0.01226 -0.12558 50 2PZ -0.16763 0.05776 -0.09170 0.00024 -0.14508 51 3S -0.19871 -0.03913 -0.99365 0.58072 -0.49724 52 3PX -0.17448 -0.13989 1.01764 0.05329 0.57739 53 3PY 1.13497 -0.10854 0.12553 -0.11107 -0.46448 54 3PZ -0.66353 0.23335 -0.46474 0.17984 -0.81100 55 4XX -0.01306 0.00155 0.01464 0.00722 -0.00464 56 4YY 0.02039 -0.00200 0.00124 -0.00007 -0.00678 57 4ZZ -0.00899 0.00353 -0.00887 -0.01029 0.01101 58 4XY -0.00001 -0.00309 0.00510 0.00049 0.00105 59 4XZ 0.00146 -0.00001 -0.00862 0.01270 -0.01625 60 4YZ -0.00557 -0.00003 -0.00592 0.00127 0.00321 61 5 H 1S 0.02648 -0.00845 -0.01002 -0.03458 0.04855 62 2S -0.08835 -0.09587 0.20636 0.39861 -0.20045 63 6 H 1S 0.05967 -0.01145 0.04314 0.03991 -0.02371 64 2S 1.19436 -0.31118 0.22975 0.08229 0.41135 65 7 H 1S -0.02648 0.00845 0.01002 0.03457 -0.04856 66 2S 0.08830 0.09587 -0.20636 -0.39861 0.20046 67 8 H 1S -0.05968 0.01145 -0.04314 -0.03991 0.02372 68 2S -1.19429 0.31117 -0.22976 -0.08229 -0.41134 69 9 C 1S -0.00099 0.00768 0.04656 -0.00589 -0.02167 70 2S 0.00432 0.00340 -0.06351 -0.00369 0.00619 71 2PX -0.05712 0.03789 -0.01717 0.00120 0.16358 72 2PY 0.01775 0.02532 -0.07654 0.11512 -0.00324 73 2PZ 0.09860 0.13778 0.09562 0.13256 -0.07282 74 3S 0.08472 -0.14097 -1.33114 0.47152 0.67813 75 3PX -0.18442 0.04080 0.04476 0.04328 0.44031 76 3PY 0.02433 -0.02544 -1.03354 0.88850 0.17031 77 3PZ 0.48764 0.72536 0.32678 0.80423 -0.55754 78 4XX 0.00244 0.00250 0.00932 -0.00338 -0.00197 79 4YY -0.00385 -0.00378 0.01028 -0.01297 -0.00251 80 4ZZ 0.00189 0.00448 -0.02027 0.01302 0.00176 81 4XY 0.00184 -0.00226 0.00171 0.00214 -0.00143 82 4XZ -0.00827 0.00687 0.00436 0.00258 0.01271 83 4YZ -0.00556 -0.00690 -0.00159 -0.00618 0.00293 84 10 H 1S 0.01127 0.01477 -0.04842 0.05841 -0.02041 85 2S -0.42245 -0.53064 -0.44830 -0.22473 0.29945 86 11 C 1S 0.00098 -0.00768 -0.04656 0.00589 0.02167 87 2S -0.00432 -0.00340 0.06351 0.00369 -0.00620 88 2PX 0.05715 -0.03789 0.01717 -0.00120 -0.16358 89 2PY 0.01778 0.02532 -0.07655 0.11511 -0.00323 90 2PZ -0.09863 -0.13777 -0.09561 -0.13256 0.07282 91 3S -0.08449 0.14098 1.33113 -0.47153 -0.67812 92 3PX 0.18445 -0.04080 -0.04477 -0.04327 -0.44031 93 3PY 0.02441 -0.02545 -1.03355 0.88848 0.17033 94 3PZ -0.48772 -0.72536 -0.32675 -0.80425 0.55753 95 4XX -0.00244 -0.00250 -0.00932 0.00338 0.00197 96 4YY 0.00385 0.00378 -0.01028 0.01297 0.00251 97 4ZZ -0.00189 -0.00448 0.02027 -0.01302 -0.00176 98 4XY 0.00184 -0.00226 0.00171 0.00214 -0.00143 99 4XZ 0.00828 -0.00687 -0.00436 -0.00258 -0.01271 100 4YZ -0.00555 -0.00690 -0.00159 -0.00618 0.00293 101 12 H 1S -0.01125 -0.01477 0.04842 -0.05841 0.02041 102 2S 0.42240 0.53063 0.44830 0.22473 -0.29945 103 13 H 1S -0.06795 -0.05938 0.05756 -0.04246 -0.00230 104 2S 0.11486 0.08399 0.05371 -0.12108 0.11325 105 14 H 1S 0.06795 0.05938 -0.05756 0.04246 0.00230 106 2S -0.11491 -0.08398 -0.05370 0.12109 -0.11325 107 15 C 1S 0.02056 0.05837 0.05408 0.03181 -0.02779 108 2S -0.03733 -0.07049 -0.04935 -0.06522 0.04872 109 2PX -0.00013 0.02900 -0.04618 0.26753 0.13032 110 2PY 0.05426 0.33793 -0.04376 -0.05024 0.18893 111 2PZ 0.09992 -0.15011 -0.11851 0.00158 0.23367 112 3S -0.33288 -0.97708 -1.05083 -0.26751 0.40393 113 3PX -0.16331 0.22586 -0.38340 1.10024 0.31077 114 3PY 0.25381 1.34310 0.08597 -0.20809 0.73485 115 3PZ 0.40622 -0.54662 -0.39209 0.17103 0.83842 116 4XX -0.00141 -0.00852 0.01262 0.01882 -0.00287 117 4YY 0.00631 0.02651 0.00007 -0.00101 0.00974 118 4ZZ 0.00329 -0.01425 -0.00442 -0.01653 -0.00703 119 4XY 0.00141 0.00196 -0.00379 0.00480 -0.00167 120 4XZ 0.00078 -0.00520 0.00175 -0.01447 -0.00616 121 4YZ 0.00160 -0.00434 -0.00544 0.00056 -0.00203 122 16 H 1S 0.02597 -0.05049 -0.00768 -0.03136 0.00212 123 2S 0.47672 -0.84991 -0.03031 0.30231 0.37443 124 17 C 1S -0.02054 -0.05837 -0.05408 -0.03181 0.02779 125 2S 0.03730 0.07049 0.04934 0.06523 -0.04872 126 2PX 0.00012 -0.02900 0.04618 -0.26754 -0.13031 127 2PY 0.05432 0.33794 -0.04376 -0.05025 0.18893 128 2PZ -0.09996 0.15010 0.11851 -0.00158 -0.23368 129 3S 0.33248 0.97707 1.05082 0.26753 -0.40390 130 3PX 0.16319 -0.22587 0.38340 -1.10025 -0.31076 131 3PY 0.25391 1.34312 0.08598 -0.20809 0.73482 132 3PZ -0.40637 0.54659 0.39208 -0.17103 -0.83843 133 4XX 0.00141 0.00852 -0.01262 -0.01882 0.00287 134 4YY -0.00630 -0.02651 -0.00007 0.00101 -0.00974 135 4ZZ -0.00329 0.01425 0.00442 0.01653 0.00703 136 4XY 0.00141 0.00196 -0.00379 0.00480 -0.00167 137 4XZ -0.00078 0.00520 -0.00175 0.01447 0.00616 138 4YZ 0.00160 -0.00434 -0.00544 0.00056 -0.00203 139 18 H 1S -0.02600 0.05049 0.00768 0.03136 -0.00212 140 2S -0.47671 0.84992 0.03030 -0.30232 -0.37443 141 19 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 142 2S 0.00003 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 144 2PY -0.04541 -0.00409 0.08641 0.14424 0.02398 145 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 146 3S 0.00032 0.00000 0.00001 -0.00001 0.00000 147 3PX 0.00012 -0.00001 0.00000 0.00000 0.00000 148 3PY -0.29194 -0.61155 0.23654 0.76201 -0.28883 149 3PZ -0.00019 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00408 0.00550 0.00030 -0.00406 -0.00372 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ -0.00523 -0.00671 0.01463 0.00978 -0.00297 156 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 0.00002 0.00000 0.00000 0.00001 158 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 159 2S -0.00009 -0.00001 0.00000 0.00001 0.00000 160 22 O 1S 0.00116 0.02504 0.00391 0.01932 -0.00454 161 2S -0.00753 -0.01232 -0.02878 -0.03432 -0.00740 162 2PX 0.04956 0.02377 -0.12773 -0.22807 0.05517 163 2PY -0.03380 -0.09693 0.02721 0.01703 -0.01064 164 2PZ -0.02760 -0.02766 0.00045 0.16483 -0.01130 165 3S 0.01678 -0.50898 0.04157 -0.27103 0.08902 166 3PX 0.15643 0.02107 -0.18718 -0.49683 0.21260 167 3PY -0.06463 -0.27318 0.02829 0.06389 -0.08452 168 3PZ -0.04525 -0.11843 0.00179 0.34740 0.00396 169 4XX 0.00362 0.01562 0.00117 0.00485 -0.01055 170 4YY -0.00497 0.00151 -0.00706 0.00521 -0.00900 171 4ZZ 0.00027 0.01862 -0.01092 0.00408 0.00150 172 4XY 0.00510 0.01747 -0.00451 -0.00596 0.00821 173 4XZ -0.00396 0.00472 0.00562 0.00013 0.00073 174 4YZ -0.00412 -0.01051 -0.00382 0.00505 -0.01112 175 23 O 1S -0.00114 -0.02504 -0.00391 -0.01932 0.00454 176 2S 0.00751 0.01232 0.02878 0.03432 0.00740 177 2PX -0.04949 -0.02377 0.12773 0.22806 -0.05517 178 2PY -0.03370 -0.09693 0.02721 0.01702 -0.01064 179 2PZ 0.02760 0.02766 -0.00046 -0.16483 0.01130 180 3S -0.01705 0.50898 -0.04157 0.27103 -0.08904 181 3PX -0.15629 -0.02107 0.18718 0.49681 -0.21261 182 3PY -0.06441 -0.27318 0.02830 0.06388 -0.08451 183 3PZ 0.04522 0.11843 -0.00179 -0.34740 -0.00396 184 4XX -0.00361 -0.01562 -0.00117 -0.00485 0.01055 185 4YY 0.00498 -0.00151 0.00706 -0.00521 0.00900 186 4ZZ -0.00026 -0.01862 0.01092 -0.00408 -0.00150 187 4XY 0.00510 0.01747 -0.00451 -0.00596 0.00821 188 4XZ 0.00397 -0.00473 -0.00562 -0.00013 -0.00073 189 4YZ -0.00412 -0.01051 -0.00382 0.00505 -0.01112 66 67 68 69 70 V V V V V Eigenvalues -- 0.41231 0.41458 0.48269 0.50701 0.52716 1 1 C 1S -0.01508 -0.03223 -0.00114 0.00018 -0.00348 2 2S -0.00360 -0.00413 -0.02646 -0.07678 -0.02846 3 2PX -0.06910 0.04477 0.05537 0.02488 -0.04544 4 2PY -0.07521 0.09951 0.10188 -0.17489 -0.10138 5 2PZ -0.00378 -0.04816 -0.17084 0.00161 -0.19854 6 3S 0.53944 1.04922 0.06709 0.19245 0.08758 7 3PX -0.75672 -0.60006 -0.07163 -0.06722 0.03145 8 3PY -0.31587 0.72971 -0.12289 0.21819 0.13372 9 3PZ 0.03301 0.27740 0.26156 0.05002 0.25999 10 4XX -0.01645 -0.00829 -0.02506 0.02838 -0.03641 11 4YY 0.00247 -0.00486 0.01394 -0.04328 -0.02235 12 4ZZ 0.01477 0.01505 0.00672 0.00127 0.05183 13 4XY -0.00516 0.00515 -0.00006 0.00657 0.03690 14 4XZ 0.00315 0.01368 0.00374 -0.00290 -0.04165 15 4YZ -0.00070 0.00057 0.02671 -0.01113 0.03828 16 2 C 1S 0.01172 0.08795 0.00494 0.00737 0.00111 17 2S 0.00565 -0.04536 0.02057 -0.03364 -0.00876 18 2PX -0.08856 0.05679 -0.06785 0.13323 0.02626 19 2PY 0.01619 -0.12403 0.00141 0.04194 0.00518 20 2PZ 0.28759 0.00001 0.17289 -0.15966 -0.19305 21 3S -0.30217 -2.40825 -0.16557 -0.08195 -0.05519 22 3PX -0.26217 0.34728 0.06679 -0.22870 -0.17068 23 3PY -0.37235 -1.60485 -0.18502 -0.22608 -0.08167 24 3PZ 1.31774 -0.55581 -0.32688 0.30269 -0.00287 25 4XX 0.00309 -0.00157 -0.03552 -0.00041 0.02270 26 4YY 0.00813 0.00233 0.02117 0.00369 -0.00237 27 4ZZ -0.01487 -0.00324 0.01502 -0.00542 -0.02030 28 4XY -0.00100 -0.01129 -0.00489 0.01055 -0.00913 29 4XZ 0.00404 0.00494 -0.00795 -0.00267 0.01750 30 4YZ 0.00045 0.02324 0.03996 -0.00624 -0.02270 31 3 C 1S -0.01172 -0.08795 0.00493 0.00737 0.00111 32 2S -0.00565 0.04536 0.02057 -0.03364 -0.00876 33 2PX 0.08856 -0.05679 -0.06785 0.13323 0.02627 34 2PY 0.01618 -0.12403 -0.00141 -0.04194 -0.00518 35 2PZ -0.28759 -0.00001 0.17289 -0.15965 -0.19305 36 3S 0.30217 2.40825 -0.16556 -0.08195 -0.05520 37 3PX 0.26218 -0.34729 0.06678 -0.22869 -0.17069 38 3PY -0.37238 -1.60484 0.18500 0.22609 0.08168 39 3PZ -1.31772 0.55584 -0.32687 0.30269 -0.00287 40 4XX -0.00310 0.00157 -0.03552 -0.00041 0.02270 41 4YY -0.00813 -0.00232 0.02117 0.00369 -0.00237 42 4ZZ 0.01487 0.00324 0.01502 -0.00542 -0.02030 43 4XY -0.00100 -0.01129 0.00489 -0.01055 0.00913 44 4XZ -0.00404 -0.00494 -0.00795 -0.00267 0.01750 45 4YZ 0.00045 0.02324 -0.03996 0.00624 0.02270 46 4 C 1S 0.01508 0.03223 -0.00114 0.00018 -0.00348 47 2S 0.00360 0.00413 -0.02646 -0.07678 -0.02846 48 2PX 0.06910 -0.04477 0.05536 0.02489 -0.04544 49 2PY -0.07521 0.09951 -0.10187 0.17489 0.10138 50 2PZ 0.00378 0.04815 -0.17083 0.00160 -0.19854 51 3S -0.53943 -1.04922 0.06709 0.19246 0.08759 52 3PX 0.75672 0.60008 -0.07163 -0.06723 0.03144 53 3PY -0.31588 0.72970 0.12290 -0.21819 -0.13373 54 3PZ -0.03300 -0.27741 0.26156 0.05002 0.26000 55 4XX 0.01645 0.00829 -0.02506 0.02838 -0.03641 56 4YY -0.00247 0.00486 0.01394 -0.04328 -0.02235 57 4ZZ -0.01477 -0.01505 0.00672 0.00127 0.05183 58 4XY -0.00516 0.00515 0.00006 -0.00657 -0.03690 59 4XZ -0.00315 -0.01368 0.00374 -0.00290 -0.04165 60 4YZ -0.00070 0.00057 -0.02671 0.01113 -0.03828 61 5 H 1S -0.00317 0.03104 -0.05283 0.04303 -0.25528 62 2S 0.19645 0.15370 0.01109 -0.05553 0.12868 63 6 H 1S 0.04256 0.02676 0.07675 -0.01245 0.25356 64 2S -0.20185 -0.00032 -0.01976 0.04302 -0.11434 65 7 H 1S 0.00317 -0.03104 -0.05283 0.04303 -0.25529 66 2S -0.19645 -0.15369 0.01109 -0.05553 0.12868 67 8 H 1S -0.04255 -0.02676 0.07675 -0.01245 0.25357 68 2S 0.20184 0.00031 -0.01976 0.04302 -0.11433 69 9 C 1S -0.02345 -0.09247 -0.00660 -0.00801 -0.00274 70 2S -0.02500 0.01722 -0.23101 -0.25144 -0.25801 71 2PX -0.02597 -0.03486 -0.04959 0.24542 -0.29750 72 2PY 0.19276 0.08935 -0.37808 -0.06464 0.07893 73 2PZ 0.12269 -0.18317 -0.16632 0.01942 0.08522 74 3S 1.78223 3.49898 0.18422 0.19216 0.44601 75 3PX -0.01704 0.06423 0.04626 -0.17310 0.25320 76 3PY 2.33326 1.78762 0.61126 0.13258 -0.20202 77 3PZ 0.65675 -1.80590 0.17756 -0.00204 -0.13734 78 4XX -0.00759 0.00800 0.01225 0.01960 0.01590 79 4YY -0.01245 -0.01406 -0.06691 -0.03723 -0.02379 80 4ZZ 0.02198 0.00155 0.02442 -0.04205 -0.05152 81 4XY 0.00112 -0.00093 -0.00475 0.01621 -0.01884 82 4XZ -0.00212 -0.00227 0.00397 -0.00018 -0.00341 83 4YZ 0.00126 0.00870 0.01209 -0.00251 -0.00375 84 10 H 1S 0.04935 -0.07602 -0.06563 -0.11017 -0.08059 85 2S 0.17270 1.07089 0.04060 0.01099 -0.03063 86 11 C 1S 0.02345 0.09247 -0.00660 -0.00801 -0.00274 87 2S 0.02500 -0.01722 -0.23101 -0.25144 -0.25801 88 2PX 0.02597 0.03486 -0.04958 0.24542 -0.29749 89 2PY 0.19276 0.08935 0.37808 0.06464 -0.07893 90 2PZ -0.12270 0.18317 -0.16633 0.01942 0.08522 91 3S -1.78224 -3.49898 0.18420 0.19216 0.44604 92 3PX 0.01705 -0.06422 0.04625 -0.17311 0.25319 93 3PY 2.33324 1.78768 -0.61125 -0.13259 0.20200 94 3PZ -0.65681 1.80585 0.17760 -0.00203 -0.13735 95 4XX 0.00759 -0.00800 0.01225 0.01960 0.01590 96 4YY 0.01245 0.01406 -0.06691 -0.03723 -0.02379 97 4ZZ -0.02198 -0.00155 0.02442 -0.04205 -0.05152 98 4XY 0.00112 -0.00093 0.00475 -0.01621 0.01884 99 4XZ 0.00212 0.00227 0.00397 -0.00018 -0.00341 100 4YZ 0.00126 0.00870 -0.01209 0.00251 0.00375 101 12 H 1S -0.04935 0.07602 -0.06563 -0.11017 -0.08059 102 2S -0.17270 -1.07088 0.04059 0.01099 -0.03062 103 13 H 1S -0.05922 -0.03784 0.07119 0.04278 -0.01753 104 2S 0.09820 0.43544 -0.12138 -0.08431 -0.04437 105 14 H 1S 0.05922 0.03784 0.07119 0.04278 -0.01753 106 2S -0.09820 -0.43544 -0.12139 -0.08431 -0.04436 107 15 C 1S -0.02985 0.06767 0.00766 0.01323 0.01181 108 2S 0.08062 -0.10806 -0.06482 -0.03693 -0.06438 109 2PX -0.25733 0.11857 -0.01811 -0.09940 0.33897 110 2PY -0.05583 0.04740 -0.15063 0.11028 -0.01747 111 2PZ 0.05104 -0.13245 -0.18951 -0.00814 -0.02768 112 3S 0.09632 -1.46059 0.13619 -0.00944 -0.04263 113 3PX -1.07183 -0.43064 0.02977 0.31877 -0.43369 114 3PY -0.24516 0.46533 0.17493 -0.06944 -0.09032 115 3PZ 0.15746 -0.69021 0.33133 -0.23858 0.02361 116 4XX 0.00755 0.00824 -0.00382 0.01102 0.02093 117 4YY -0.00319 0.00218 0.01088 -0.03691 -0.01633 118 4ZZ -0.00520 -0.01034 -0.00270 0.03262 0.00925 119 4XY 0.00561 -0.00707 -0.00644 0.01044 -0.02507 120 4XZ 0.00761 0.00511 -0.01066 -0.00741 0.00865 121 4YZ -0.00162 0.00377 -0.02105 -0.01368 0.01348 122 16 H 1S -0.03838 0.01998 0.06500 0.04023 0.03196 123 2S 0.12076 -0.11603 0.04842 -0.23200 0.09485 124 17 C 1S 0.02986 -0.06767 0.00766 0.01323 0.01181 125 2S -0.08062 0.10806 -0.06482 -0.03694 -0.06438 126 2PX 0.25733 -0.11857 -0.01812 -0.09940 0.33896 127 2PY -0.05584 0.04740 0.15062 -0.11027 0.01747 128 2PZ -0.05104 0.13245 -0.18950 -0.00814 -0.02767 129 3S -0.09631 1.46057 0.13619 -0.00943 -0.04263 130 3PX 1.07184 0.43063 0.02977 0.31877 -0.43368 131 3PY -0.24517 0.46535 -0.17492 0.06944 0.09032 132 3PZ -0.15744 0.69020 0.33133 -0.23857 0.02360 133 4XX -0.00755 -0.00824 -0.00382 0.01102 0.02093 134 4YY 0.00319 -0.00218 0.01088 -0.03691 -0.01633 135 4ZZ 0.00520 0.01034 -0.00270 0.03262 0.00925 136 4XY 0.00561 -0.00707 0.00644 -0.01044 0.02507 137 4XZ -0.00761 -0.00511 -0.01066 -0.00741 0.00865 138 4YZ -0.00162 0.00377 0.02105 0.01369 -0.01348 139 18 H 1S 0.03838 -0.01998 0.06500 0.04023 0.03196 140 2S -0.12076 0.11603 0.04842 -0.23200 0.09485 141 19 C 1S 0.00000 0.00000 0.00295 0.01058 0.01176 142 2S 0.00000 0.00000 0.04393 -0.38015 -0.04985 143 2PX 0.00000 0.00000 -0.10998 -0.56418 -0.04956 144 2PY -0.17314 0.20420 0.00000 0.00000 -0.00001 145 2PZ 0.00000 0.00000 -0.07586 0.33982 0.07299 146 3S 0.00001 0.00000 -0.11200 0.93325 0.06928 147 3PX 0.00000 0.00000 0.12669 1.26215 -0.07371 148 3PY -0.14620 -0.13339 0.00001 0.00000 0.00002 149 3PZ 0.00000 0.00000 0.34829 -0.50884 -0.05735 150 4XX 0.00000 0.00000 0.02970 -0.00171 0.00665 151 4YY 0.00000 0.00000 -0.00642 0.04647 0.00166 152 4ZZ 0.00000 0.00000 -0.01960 -0.02702 0.00871 153 4XY 0.00743 -0.00090 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00239 0.01924 -0.02079 155 4YZ -0.00694 0.01155 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.09108 -0.03172 -0.01201 157 2S 0.00000 0.00000 -0.14955 -0.15588 0.03271 158 21 H 1S 0.00000 0.00000 0.09150 0.14640 0.00047 159 2S 0.00000 0.00000 0.03356 0.24072 -0.09239 160 22 O 1S -0.02364 0.01309 -0.00779 -0.00047 -0.00458 161 2S 0.02923 -0.02376 0.08492 0.08737 0.08776 162 2PX 0.13193 -0.13242 0.02684 -0.10418 0.09196 163 2PY -0.00344 -0.01587 0.00247 0.15466 0.08487 164 2PZ -0.11366 0.02160 -0.03934 -0.03459 -0.00037 165 3S 0.47042 -0.17982 -0.08888 -0.43556 -0.27899 166 3PX 0.31567 -0.16965 -0.09554 0.03658 -0.03595 167 3PY 0.06646 -0.05847 0.07769 -0.25507 -0.08810 168 3PZ -0.19281 -0.04520 -0.06374 -0.04259 0.03585 169 4XX -0.00670 0.01854 0.00436 0.05001 -0.00999 170 4YY -0.00079 -0.00625 0.03324 -0.05613 0.01397 171 4ZZ -0.01141 -0.00201 0.01930 0.04783 0.03437 172 4XY -0.01292 0.01911 0.00186 0.02598 -0.01193 173 4XZ 0.00102 0.00121 -0.00608 0.02059 0.02753 174 4YZ 0.00740 -0.01246 0.00832 -0.02269 -0.00297 175 23 O 1S 0.02364 -0.01309 -0.00779 -0.00047 -0.00458 176 2S -0.02922 0.02376 0.08492 0.08736 0.08776 177 2PX -0.13193 0.13242 0.02684 -0.10418 0.09196 178 2PY -0.00344 -0.01588 -0.00247 -0.15467 -0.08488 179 2PZ 0.11366 -0.02160 -0.03934 -0.03459 -0.00037 180 3S -0.47042 0.17983 -0.08889 -0.43557 -0.27901 181 3PX -0.31567 0.16966 -0.09554 0.03659 -0.03595 182 3PY 0.06647 -0.05847 -0.07769 0.25507 0.08810 183 3PZ 0.19281 0.04520 -0.06374 -0.04259 0.03585 184 4XX 0.00670 -0.01854 0.00436 0.05001 -0.00999 185 4YY 0.00079 0.00625 0.03324 -0.05613 0.01397 186 4ZZ 0.01141 0.00201 0.01931 0.04783 0.03437 187 4XY -0.01292 0.01911 -0.00186 -0.02598 0.01193 188 4XZ -0.00102 -0.00121 -0.00607 0.02059 0.02753 189 4YZ 0.00740 -0.01246 -0.00832 0.02269 0.00297 71 72 73 74 75 V V V V V Eigenvalues -- 0.53560 0.54080 0.55994 0.56469 0.58144 1 1 C 1S -0.00553 -0.00891 0.00253 -0.01026 -0.00363 2 2S -0.00261 0.05524 0.07146 0.12224 0.00093 3 2PX -0.11046 0.01241 -0.19254 -0.32623 0.04306 4 2PY -0.43632 0.04487 0.21851 -0.07601 0.03181 5 2PZ 0.02064 0.02892 0.07343 0.13001 0.04045 6 3S -0.12187 -0.04086 -0.10384 -0.23098 0.21677 7 3PX 0.10088 -0.09379 0.30757 0.47362 -0.08834 8 3PY 0.61823 0.04306 -0.35430 0.04105 -0.01656 9 3PZ 0.03071 -0.00877 -0.14018 -0.13704 -0.04147 10 4XX 0.03764 0.00028 -0.01364 0.00139 0.02708 11 4YY -0.07692 -0.00259 0.05282 0.01184 0.00538 12 4ZZ 0.02853 0.00537 -0.02325 -0.00927 -0.02401 13 4XY 0.00222 0.00040 -0.01621 0.00424 0.04807 14 4XZ -0.00241 0.01472 -0.02133 -0.01325 -0.00631 15 4YZ 0.00252 0.00011 0.01525 0.00730 -0.03587 16 2 C 1S 0.01190 0.01526 -0.01564 0.00391 -0.01453 17 2S -0.00063 -0.00416 0.01197 -0.13842 0.17330 18 2PX 0.14665 -0.09396 -0.15008 0.18631 0.01555 19 2PY 0.00039 -0.03710 -0.10637 -0.13829 0.23412 20 2PZ -0.00817 -0.00552 -0.07084 0.27131 -0.15099 21 3S -0.24693 -0.36285 0.08242 0.67147 -0.39284 22 3PX -0.17574 0.15244 0.25349 -0.33222 -0.02458 23 3PY -0.24669 -0.16720 0.38626 0.57430 -0.36794 24 3PZ -0.06842 -0.21179 -0.02845 -0.41913 0.30406 25 4XX 0.00280 -0.00586 0.00712 0.01884 0.02746 26 4YY 0.02971 0.00837 0.01201 -0.04067 -0.07238 27 4ZZ -0.02212 0.00423 -0.02979 0.01614 0.05850 28 4XY 0.03775 -0.01498 -0.00311 0.03297 0.00769 29 4XZ -0.03475 -0.01279 -0.01808 -0.02288 -0.01615 30 4YZ -0.00778 0.00051 -0.01633 0.00139 -0.00207 31 3 C 1S 0.01190 -0.01526 -0.01564 0.00391 -0.01453 32 2S -0.00063 0.00416 0.01197 -0.13842 0.17330 33 2PX 0.14665 0.09396 -0.15009 0.18631 0.01555 34 2PY -0.00039 -0.03709 0.10637 0.13830 -0.23413 35 2PZ -0.00816 0.00552 -0.07084 0.27130 -0.15097 36 3S -0.24695 0.36284 0.08241 0.67146 -0.39282 37 3PX -0.17574 -0.15243 0.25349 -0.33222 -0.02458 38 3PY 0.24670 -0.16719 -0.38626 -0.57430 0.36793 39 3PZ -0.06844 0.21179 -0.02845 -0.41913 0.30405 40 4XX 0.00280 0.00586 0.00712 0.01884 0.02746 41 4YY 0.02971 -0.00837 0.01201 -0.04067 -0.07238 42 4ZZ -0.02212 -0.00423 -0.02979 0.01614 0.05850 43 4XY -0.03775 -0.01499 0.00311 -0.03297 -0.00769 44 4XZ -0.03475 0.01278 -0.01808 -0.02288 -0.01615 45 4YZ 0.00778 0.00051 0.01633 -0.00139 0.00207 46 4 C 1S -0.00553 0.00891 0.00253 -0.01026 -0.00363 47 2S -0.00261 -0.05524 0.07147 0.12224 0.00094 48 2PX -0.11046 -0.01242 -0.19255 -0.32623 0.04306 49 2PY 0.43632 0.04490 -0.21851 0.07602 -0.03182 50 2PZ 0.02064 -0.02891 0.07343 0.13000 0.04046 51 3S -0.12187 0.04084 -0.10385 -0.23097 0.21674 52 3PX 0.10086 0.09381 0.30759 0.47363 -0.08831 53 3PY -0.61823 0.04301 0.35430 -0.04107 0.01660 54 3PZ 0.03072 0.00876 -0.14017 -0.13702 -0.04149 55 4XX 0.03764 -0.00027 -0.01364 0.00139 0.02708 56 4YY -0.07692 0.00258 0.05282 0.01184 0.00538 57 4ZZ 0.02853 -0.00537 -0.02325 -0.00927 -0.02401 58 4XY -0.00223 0.00041 0.01621 -0.00424 -0.04807 59 4XZ -0.00241 -0.01472 -0.02132 -0.01325 -0.00631 60 4YZ -0.00252 0.00011 -0.01525 -0.00730 0.03587 61 5 H 1S 0.06663 0.02100 -0.08441 -0.05494 -0.05802 62 2S -0.03003 -0.00317 -0.00666 0.00122 -0.01551 63 6 H 1S 0.06041 -0.00509 -0.01468 -0.05283 -0.16469 64 2S 0.00562 0.00661 -0.01983 -0.01701 0.07336 65 7 H 1S 0.06664 -0.02099 -0.08440 -0.05494 -0.05801 66 2S -0.03003 0.00317 -0.00667 0.00123 -0.01553 67 8 H 1S 0.06041 0.00509 -0.01468 -0.05283 -0.16470 68 2S 0.00562 -0.00660 -0.01982 -0.01701 0.07336 69 9 C 1S 0.00049 -0.00193 0.00680 0.00246 -0.00816 70 2S -0.06442 0.05892 -0.05596 0.16824 -0.12608 71 2PX -0.03572 -0.18126 0.32223 0.06604 -0.01175 72 2PY -0.00072 -0.08312 0.13039 0.02398 0.05627 73 2PZ 0.06609 -0.06217 0.16069 -0.09652 -0.11578 74 3S 0.19121 0.05202 0.11012 -0.18741 0.21310 75 3PX 0.09278 0.24368 -0.25844 0.00605 0.02737 76 3PY -0.01853 -0.02499 -0.27616 -0.10135 -0.08519 77 3PZ -0.17474 -0.33608 -0.13201 0.20880 0.21881 78 4XX -0.00199 -0.00347 -0.00465 -0.00687 0.02007 79 4YY -0.00716 0.02115 0.00607 0.02542 -0.00808 80 4ZZ 0.00423 0.00576 -0.01534 0.00790 -0.04930 81 4XY 0.01084 0.00718 0.02259 0.01273 -0.00325 82 4XZ 0.00154 0.00792 0.02619 -0.00309 0.01448 83 4YZ -0.01526 0.00029 -0.00790 0.02143 0.07122 84 10 H 1S 0.05694 0.02854 0.05988 -0.00061 -0.38050 85 2S -0.00640 0.15996 -0.06490 -0.02536 0.09823 86 11 C 1S 0.00049 0.00193 0.00680 0.00245 -0.00816 87 2S -0.06442 -0.05891 -0.05596 0.16824 -0.12608 88 2PX -0.03573 0.18128 0.32222 0.06604 -0.01175 89 2PY 0.00073 -0.08312 -0.13039 -0.02399 -0.05626 90 2PZ 0.06608 0.06218 0.16069 -0.09652 -0.11577 91 3S 0.19120 -0.05201 0.11011 -0.18738 0.21305 92 3PX 0.09280 -0.24369 -0.25843 0.00605 0.02737 93 3PY 0.01854 -0.02496 0.27617 0.10136 0.08521 94 3PZ -0.17476 0.33606 -0.13202 0.20879 0.21883 95 4XX -0.00199 0.00347 -0.00465 -0.00687 0.02007 96 4YY -0.00716 -0.02115 0.00607 0.02542 -0.00808 97 4ZZ 0.00423 -0.00576 -0.01535 0.00790 -0.04929 98 4XY -0.01084 0.00718 -0.02259 -0.01273 0.00325 99 4XZ 0.00154 -0.00791 0.02619 -0.00309 0.01448 100 4YZ 0.01526 0.00029 0.00790 -0.02143 -0.07122 101 12 H 1S 0.05694 -0.02853 0.05987 -0.00061 -0.38049 102 2S -0.00639 -0.15997 -0.06489 -0.02535 0.09821 103 13 H 1S 0.12815 -0.03158 0.00666 -0.09207 -0.32696 104 2S -0.14797 0.06056 0.06678 0.26610 0.13010 105 14 H 1S 0.12815 0.03159 0.00665 -0.09207 -0.32696 106 2S -0.14796 -0.06056 0.06678 0.26610 0.13009 107 15 C 1S -0.00471 0.03070 0.02066 0.00718 0.00140 108 2S -0.05240 -0.09406 -0.12305 0.03836 -0.06847 109 2PX -0.17650 0.09940 0.14672 0.23713 -0.06726 110 2PY -0.11390 0.14301 -0.07215 -0.31678 -0.15575 111 2PZ -0.09607 -0.05908 -0.21429 0.01039 -0.08063 112 3S 0.08068 -0.40185 0.08492 -0.23262 0.27122 113 3PX 0.27977 0.09453 -0.21477 -0.31835 0.19274 114 3PY 0.09828 0.13559 0.04638 0.47993 0.13510 115 3PZ 0.22605 -0.17159 0.19942 -0.18779 0.13962 116 4XX -0.03341 0.00043 -0.01100 -0.02075 0.01408 117 4YY 0.01897 0.00701 -0.02277 0.06238 0.01544 118 4ZZ -0.00966 -0.00250 0.04263 -0.02462 -0.03444 119 4XY -0.01165 0.01691 -0.00971 -0.02914 0.03957 120 4XZ -0.00594 -0.01475 0.01203 -0.04534 0.00933 121 4YZ -0.02768 -0.00580 -0.02415 -0.01004 0.03828 122 16 H 1S 0.08228 0.03698 0.21057 -0.01922 -0.13619 123 2S 0.05704 -0.10200 -0.05996 -0.11183 0.14475 124 17 C 1S -0.00471 -0.03070 0.02066 0.00718 0.00140 125 2S -0.05241 0.09406 -0.12305 0.03837 -0.06847 126 2PX -0.17649 -0.09941 0.14673 0.23712 -0.06723 127 2PY 0.11388 0.14301 0.07214 0.31678 0.15576 128 2PZ -0.09608 0.05907 -0.21429 0.01039 -0.08064 129 3S 0.08067 0.40186 0.08490 -0.23266 0.27126 130 3PX 0.27977 -0.09451 -0.21478 -0.31832 0.19265 131 3PY -0.09827 0.13559 -0.04639 -0.47995 -0.13511 132 3PZ 0.22605 0.17161 0.19941 -0.18780 0.13965 133 4XX -0.03341 -0.00044 -0.01100 -0.02075 0.01409 134 4YY 0.01897 -0.00701 -0.02277 0.06238 0.01543 135 4ZZ -0.00966 0.00250 0.04263 -0.02462 -0.03444 136 4XY 0.01164 0.01691 0.00971 0.02914 -0.03957 137 4XZ -0.00594 0.01475 0.01203 -0.04535 0.00933 138 4YZ 0.02768 -0.00580 0.02415 0.01003 -0.03829 139 18 H 1S 0.08228 -0.03697 0.21057 -0.01922 -0.13619 140 2S 0.05704 0.10200 -0.05997 -0.11184 0.14475 141 19 C 1S -0.01005 0.00000 0.00256 0.01806 -0.01117 142 2S 0.19156 0.00001 0.04328 -0.12678 0.13908 143 2PX 0.18091 0.00001 -0.09217 -0.12866 0.06427 144 2PY 0.00003 -0.87831 0.00001 0.00000 -0.00001 145 2PZ -0.39846 -0.00002 -0.26667 0.23822 -0.12322 146 3S -0.47120 -0.00003 -0.13345 0.10316 -0.25978 147 3PX -0.41133 -0.00002 -0.00765 0.21609 -0.16162 148 3PY -0.00005 1.43348 -0.00001 0.00000 0.00002 149 3PZ 0.91465 0.00005 0.83720 -0.45718 0.55899 150 4XX 0.01721 0.00000 0.05731 -0.02298 0.02337 151 4YY -0.02821 0.00000 -0.03285 0.02712 -0.00596 152 4ZZ -0.01590 0.00000 -0.03347 0.02167 -0.02448 153 4XY 0.00000 0.06646 0.00000 0.00000 0.00000 154 4XZ -0.00630 0.00000 0.00075 -0.01625 -0.01638 155 4YZ 0.00000 -0.05637 0.00000 0.00000 0.00000 156 20 H 1S -0.12824 -0.00001 -0.20604 0.12060 -0.19290 157 2S -0.21820 -0.00001 -0.32004 0.11260 -0.18147 158 21 H 1S -0.01080 0.00000 0.15604 -0.03050 0.02869 159 2S 0.03829 0.00000 -0.03074 0.08176 0.03736 160 22 O 1S -0.00461 0.00895 -0.01414 -0.00706 -0.00491 161 2S -0.10625 -0.07243 0.04461 0.08382 -0.08811 162 2PX -0.06105 0.02697 0.02187 0.04247 -0.04130 163 2PY -0.06484 -0.25964 -0.01814 0.18623 0.00790 164 2PZ -0.10928 -0.00436 -0.14524 0.02954 -0.09251 165 3S 0.56731 0.41899 0.09385 -0.31152 0.35350 166 3PX -0.01243 -0.23811 -0.05464 0.00406 -0.00975 167 3PY 0.24272 0.08713 0.10915 -0.04285 0.12611 168 3PZ -0.07832 0.14306 -0.02957 0.04392 -0.01066 169 4XX -0.02806 0.00683 -0.02615 -0.00074 -0.04509 170 4YY 0.01493 0.01586 0.02328 -0.00073 -0.00066 171 4ZZ -0.05663 -0.01033 0.01083 0.01837 -0.03836 172 4XY -0.01109 -0.05095 -0.00268 -0.00716 -0.00520 173 4XZ -0.02044 -0.04869 0.01348 0.02910 -0.01143 174 4YZ 0.01705 0.05130 0.01390 -0.00569 0.00331 175 23 O 1S -0.00461 -0.00895 -0.01414 -0.00706 -0.00491 176 2S -0.10626 0.07242 0.04460 0.08382 -0.08812 177 2PX -0.06105 -0.02698 0.02187 0.04247 -0.04130 178 2PY 0.06486 -0.25963 0.01815 -0.18623 -0.00790 179 2PZ -0.10927 0.00435 -0.14524 0.02954 -0.09251 180 3S 0.56734 -0.41893 0.09386 -0.31154 0.35354 181 3PX -0.01245 0.23811 -0.05464 0.00406 -0.00973 182 3PY -0.24273 0.08711 -0.10916 0.04285 -0.12612 183 3PZ -0.07831 -0.14307 -0.02956 0.04392 -0.01067 184 4XX -0.02806 -0.00683 -0.02615 -0.00074 -0.04509 185 4YY 0.01493 -0.01585 0.02328 -0.00073 -0.00066 186 4ZZ -0.05663 0.01032 0.01083 0.01837 -0.03836 187 4XY 0.01110 -0.05094 0.00269 0.00716 0.00520 188 4XZ -0.02044 0.04868 0.01348 0.02910 -0.01143 189 4YZ -0.01706 0.05130 -0.01390 0.00569 -0.00331 76 77 78 79 80 V V V V V Eigenvalues -- 0.59631 0.60763 0.61680 0.63709 0.63901 1 1 C 1S -0.00843 -0.00021 -0.01614 -0.00288 0.03704 2 2S 0.19173 0.11479 0.09001 0.05305 -0.36390 3 2PX -0.00015 -0.18122 -0.31257 -0.18689 0.32961 4 2PY 0.20439 0.06708 -0.07845 0.00389 -0.41517 5 2PZ 0.01450 0.10884 0.21987 0.09532 -0.17809 6 3S -0.59635 -0.49184 -0.00515 0.06260 1.35800 7 3PX 0.21260 0.51716 0.48738 0.47996 -1.12413 8 3PY -0.54301 -0.46206 -0.07104 -0.13574 0.96194 9 3PZ -0.10522 -0.35346 -0.36589 -0.19848 0.57368 10 4XX 0.02507 0.02941 0.00151 0.01442 0.00420 11 4YY -0.01891 -0.00678 0.02391 0.02247 0.03321 12 4ZZ 0.01279 -0.01665 -0.02375 -0.01221 -0.02279 13 4XY -0.00851 -0.00378 -0.01958 -0.00365 0.00476 14 4XZ 0.01808 0.01568 -0.00272 -0.01163 0.00345 15 4YZ 0.00408 0.00078 -0.00179 0.00843 -0.00306 16 2 C 1S -0.00606 -0.00335 0.03958 -0.00953 -0.02132 17 2S 0.10426 -0.06624 -0.32663 0.09445 0.25893 18 2PX -0.32341 0.15957 -0.07049 -0.23789 0.16440 19 2PY 0.12107 -0.04461 -0.18317 0.07761 0.28598 20 2PZ -0.00727 0.42274 -0.20827 0.01190 -0.00473 21 3S -0.36726 0.51514 1.10328 -0.39626 -1.05534 22 3PX 0.51484 -0.30842 -0.00916 0.33395 -0.45319 23 3PY -0.24261 0.44061 0.37621 -0.14587 -0.76218 24 3PZ 0.22318 -0.29307 0.40651 -0.03691 0.51361 25 4XX -0.00673 -0.00169 0.02195 0.01236 -0.02540 26 4YY 0.00735 -0.00663 -0.02336 -0.00120 0.01336 27 4ZZ 0.00247 0.01330 0.01778 -0.01595 0.00333 28 4XY 0.01158 0.02522 -0.01217 0.00373 -0.01771 29 4XZ -0.02438 -0.01625 -0.02163 -0.05856 0.00974 30 4YZ 0.01208 -0.00968 0.00267 -0.00534 0.02005 31 3 C 1S 0.00606 0.00335 0.03958 -0.00952 0.02132 32 2S -0.10425 0.06624 -0.32663 0.09444 -0.25893 33 2PX 0.32341 -0.15957 -0.07048 -0.23791 -0.16439 34 2PY 0.12106 -0.04462 0.18316 -0.07760 0.28598 35 2PZ 0.00726 -0.42276 -0.20827 0.01191 0.00471 36 3S 0.36723 -0.51515 1.10328 -0.39624 1.05537 37 3PX -0.51482 0.30842 -0.00918 0.33398 0.45316 38 3PY -0.24260 0.44063 -0.37621 0.14585 -0.76219 39 3PZ -0.22316 0.29311 0.40653 -0.03695 -0.51357 40 4XX 0.00673 0.00169 0.02195 0.01236 0.02540 41 4YY -0.00736 0.00663 -0.02336 -0.00120 -0.01336 42 4ZZ -0.00247 -0.01330 0.01778 -0.01595 -0.00333 43 4XY 0.01158 0.02522 0.01217 -0.00373 -0.01771 44 4XZ 0.02438 0.01624 -0.02163 -0.05856 -0.00973 45 4YZ 0.01208 -0.00968 -0.00267 0.00534 0.02005 46 4 C 1S 0.00843 0.00021 -0.01614 -0.00288 -0.03703 47 2S -0.19172 -0.11479 0.09001 0.05307 0.36390 48 2PX 0.00015 0.18123 -0.31257 -0.18690 -0.32961 49 2PY 0.20438 0.06707 0.07846 -0.00391 -0.41517 50 2PZ -0.01450 -0.10884 0.21986 0.09533 0.17809 51 3S 0.59635 0.49185 -0.00514 0.06253 -1.35799 52 3PX -0.21260 -0.51718 0.48739 0.48000 1.12413 53 3PY -0.54300 -0.46206 0.07103 0.13577 0.96192 54 3PZ 0.10523 0.35346 -0.36587 -0.19850 -0.57367 55 4XX -0.02506 -0.02941 0.00151 0.01442 -0.00420 56 4YY 0.01891 0.00678 0.02391 0.02246 -0.03321 57 4ZZ -0.01279 0.01665 -0.02375 -0.01221 0.02279 58 4XY -0.00851 -0.00378 0.01958 0.00365 0.00476 59 4XZ -0.01808 -0.01568 -0.00272 -0.01163 -0.00345 60 4YZ 0.00408 0.00079 0.00179 -0.00843 -0.00306 61 5 H 1S -0.00952 0.09841 -0.08578 -0.13725 0.18203 62 2S -0.24815 -0.13925 -0.14094 -0.21954 0.24461 63 6 H 1S -0.06395 -0.16621 -0.14195 -0.12021 0.08895 64 2S -0.11377 -0.17483 -0.09233 -0.14005 0.29023 65 7 H 1S 0.00952 -0.09841 -0.08577 -0.13726 -0.18203 66 2S 0.24814 0.13924 -0.14095 -0.21955 -0.24461 67 8 H 1S 0.06394 0.16620 -0.14196 -0.12021 -0.08894 68 2S 0.11377 0.17484 -0.09233 -0.14006 -0.29023 69 9 C 1S 0.01802 0.04022 -0.03009 0.00393 0.02621 70 2S 0.02585 -0.00117 0.03800 -0.04986 -0.04145 71 2PX -0.20068 0.22967 -0.05499 -0.30504 -0.01551 72 2PY -0.04799 -0.26682 -0.25524 0.08490 0.06081 73 2PZ -0.00381 0.03347 -0.28487 0.08827 0.08043 74 3S -0.27285 -0.36869 -0.45418 0.20010 -0.10786 75 3PX 0.24767 -0.25381 0.08456 0.36867 -0.02038 76 3PY -0.07327 0.11019 0.40229 -0.13913 -0.04734 77 3PZ 0.15545 0.02757 0.52002 -0.19027 0.23237 78 4XX -0.01199 -0.04830 0.02819 -0.01546 -0.00956 79 4YY 0.01455 0.07637 -0.01497 0.00309 -0.00945 80 4ZZ 0.02263 0.02381 -0.04708 0.00538 0.03646 81 4XY 0.00821 -0.00680 -0.00465 -0.02169 -0.00150 82 4XZ 0.01751 -0.01502 0.03546 0.05444 -0.01791 83 4YZ -0.00342 0.00915 -0.03025 0.01387 -0.00760 84 10 H 1S 0.04938 0.18344 -0.12833 -0.00386 0.04761 85 2S -0.11312 -0.02083 -0.04993 0.05444 -0.23206 86 11 C 1S -0.01802 -0.04022 -0.03009 0.00393 -0.02621 87 2S -0.02586 0.00116 0.03800 -0.04986 0.04145 88 2PX 0.20069 -0.22968 -0.05498 -0.30505 0.01553 89 2PY -0.04800 -0.26682 0.25523 -0.08489 0.06082 90 2PZ 0.00381 -0.03347 -0.28488 0.08826 -0.08044 91 3S 0.27286 0.36869 -0.45419 0.20010 0.10784 92 3PX -0.24768 0.25382 0.08454 0.36869 0.02036 93 3PY -0.07327 0.11019 -0.40227 0.13913 -0.04737 94 3PZ -0.15544 -0.02754 0.52004 -0.19030 -0.23235 95 4XX 0.01199 0.04830 0.02819 -0.01546 0.00956 96 4YY -0.01455 -0.07637 -0.01497 0.00309 0.00945 97 4ZZ -0.02263 -0.02382 -0.04708 0.00538 -0.03646 98 4XY 0.00821 -0.00680 0.00465 0.02170 -0.00150 99 4XZ -0.01750 0.01502 0.03546 0.05444 0.01790 100 4YZ -0.00342 0.00915 0.03025 -0.01387 -0.00760 101 12 H 1S -0.04939 -0.18346 -0.12833 -0.00386 -0.04762 102 2S 0.11312 0.02082 -0.04994 0.05445 0.23206 103 13 H 1S -0.02593 -0.01734 0.08325 -0.03261 0.00723 104 2S -0.00009 -0.16409 0.14094 -0.01010 0.19628 105 14 H 1S 0.02592 0.01733 0.08325 -0.03261 -0.00723 106 2S 0.00009 0.16409 0.14094 -0.01011 -0.19628 107 15 C 1S -0.01947 0.00743 -0.01639 0.01530 -0.01026 108 2S 0.19607 -0.30603 0.08609 0.04330 -0.06684 109 2PX 0.33351 0.19093 0.11556 -0.32308 0.33879 110 2PY -0.46681 0.10671 0.28284 -0.06738 -0.01780 111 2PZ 0.01079 -0.16839 0.12560 -0.15457 0.01506 112 3S -1.07520 1.46240 -0.36379 -0.06371 0.17185 113 3PX -1.00908 -0.93113 -0.11806 0.73415 -1.00312 114 3PY 1.08219 -0.49501 -0.47503 0.00707 -0.07156 115 3PZ -0.38301 0.68453 -0.19344 0.35136 0.03468 116 4XX 0.02803 0.03833 -0.01929 -0.01970 -0.00755 117 4YY -0.04308 0.00837 -0.02911 -0.00678 -0.00171 118 4ZZ 0.01621 -0.01810 0.02085 0.03477 0.00437 119 4XY -0.00762 -0.00027 -0.01126 0.04168 -0.00168 120 4XZ -0.02711 0.02607 0.00029 -0.00010 -0.01915 121 4YZ -0.00442 0.00754 0.00902 -0.01542 0.00592 122 16 H 1S -0.07928 0.00806 0.02031 0.22619 0.03628 123 2S -0.31357 0.26344 0.05475 0.07508 -0.00353 124 17 C 1S 0.01947 -0.00743 -0.01639 0.01530 0.01026 125 2S -0.19607 0.30603 0.08609 0.04330 0.06684 126 2PX -0.33352 -0.19094 0.11557 -0.32309 -0.33878 127 2PY -0.46681 0.10672 -0.28284 0.06737 -0.01781 128 2PZ -0.01079 0.16838 0.12560 -0.15457 -0.01506 129 3S 1.07522 -1.46238 -0.36374 -0.06374 -0.17187 130 3PX 1.00911 0.93116 -0.11811 0.73420 1.00310 131 3PY 1.08219 -0.49503 0.47504 -0.00707 -0.07155 132 3PZ 0.38300 -0.68450 -0.19342 0.35135 -0.03469 133 4XX -0.02803 -0.03833 -0.01929 -0.01970 0.00755 134 4YY 0.04308 -0.00837 -0.02911 -0.00678 0.00171 135 4ZZ -0.01621 0.01809 0.02085 0.03477 -0.00437 136 4XY -0.00763 -0.00027 0.01126 -0.04168 -0.00168 137 4XZ 0.02711 -0.02607 0.00029 -0.00010 0.01915 138 4YZ -0.00442 0.00754 -0.00902 0.01542 0.00592 139 18 H 1S 0.07928 -0.00806 0.02031 0.22619 -0.03629 140 2S 0.31358 -0.26343 0.05476 0.07507 0.00353 141 19 C 1S 0.00000 0.00000 -0.01171 0.01782 0.00000 142 2S 0.00000 0.00000 0.09676 -0.05477 0.00000 143 2PX 0.00000 0.00000 0.10215 -0.16482 0.00001 144 2PY 0.16110 0.06768 0.00000 -0.00001 -0.01471 145 2PZ 0.00000 -0.00001 -0.08474 0.08098 0.00000 146 3S 0.00000 -0.00001 -0.02507 0.00070 0.00000 147 3PX 0.00000 -0.00001 -0.21299 0.62935 -0.00002 148 3PY -0.43035 -0.18999 0.00000 0.00001 0.03220 149 3PZ 0.00001 0.00002 0.22098 -0.72197 0.00002 150 4XX 0.00000 0.00000 -0.00407 -0.01893 0.00000 151 4YY 0.00000 0.00000 -0.00725 0.00101 0.00000 152 4ZZ 0.00000 0.00000 0.00055 0.04656 0.00000 153 4XY 0.01236 0.02466 0.00000 0.00000 0.01962 154 4XZ 0.00000 0.00000 -0.00732 0.04244 0.00000 155 4YZ 0.00114 0.00407 0.00000 0.00000 0.00398 156 20 H 1S 0.00000 0.00000 -0.05705 0.37048 -0.00001 157 2S 0.00000 -0.00001 -0.08331 0.28263 -0.00001 158 21 H 1S 0.00000 0.00000 -0.04822 0.10618 -0.00001 159 2S 0.00000 0.00000 -0.03192 0.20986 0.00000 160 22 O 1S -0.00810 -0.00960 0.00058 -0.00845 -0.00130 161 2S 0.11708 -0.06013 -0.01526 0.15308 -0.04827 162 2PX 0.00122 -0.08575 0.00195 -0.03221 -0.08439 163 2PY -0.07122 -0.04919 -0.08298 -0.06803 -0.03760 164 2PZ 0.05006 -0.01617 -0.00744 0.03788 -0.00386 165 3S 0.03333 0.65949 0.17024 -0.16729 0.45389 166 3PX 0.13411 0.30100 0.08003 0.11053 0.11616 167 3PY -0.04018 0.12363 -0.00861 -0.03653 0.06075 168 3PZ -0.17891 -0.08938 -0.00206 -0.10875 -0.06965 169 4XX 0.07116 0.03426 0.01713 0.07139 0.02048 170 4YY 0.00609 -0.02133 -0.00140 0.02433 -0.01212 171 4ZZ 0.02687 -0.04411 -0.00826 0.02774 -0.02044 172 4XY 0.01320 0.03013 -0.00789 0.02317 0.00743 173 4XZ -0.03809 -0.01622 -0.00531 -0.01084 -0.02923 174 4YZ -0.01500 -0.01196 0.00587 -0.01336 -0.01518 175 23 O 1S 0.00810 0.00960 0.00058 -0.00845 0.00130 176 2S -0.11709 0.06012 -0.01527 0.15308 0.04826 177 2PX -0.00123 0.08575 0.00194 -0.03221 0.08439 178 2PY -0.07122 -0.04919 0.08298 0.06802 -0.03760 179 2PZ -0.05006 0.01617 -0.00745 0.03789 0.00386 180 3S -0.03331 -0.65945 0.17028 -0.16733 -0.45385 181 3PX -0.13411 -0.30100 0.08005 0.11052 -0.11616 182 3PY -0.04019 0.12363 0.00861 0.03653 0.06074 183 3PZ 0.17891 0.08938 -0.00206 -0.10875 0.06966 184 4XX -0.07116 -0.03426 0.01713 0.07139 -0.02048 185 4YY -0.00609 0.02133 -0.00140 0.02434 0.01212 186 4ZZ -0.02688 0.04411 -0.00826 0.02775 0.02044 187 4XY 0.01320 0.03013 0.00788 -0.02317 0.00743 188 4XZ 0.03809 0.01621 -0.00531 -0.01083 0.02923 189 4YZ -0.01500 -0.01196 -0.00587 0.01336 -0.01518 81 82 83 84 85 V V V V V Eigenvalues -- 0.65524 0.68625 0.68655 0.70833 0.73029 1 1 C 1S 0.01174 0.00973 -0.00987 0.01712 -0.00880 2 2S -0.05750 -0.05148 0.12615 -0.02009 -0.01762 3 2PX -0.21870 -0.18899 -0.02684 0.18726 0.16813 4 2PY -0.19178 -0.44907 -0.28095 0.16655 0.00751 5 2PZ 0.08077 0.14711 0.05007 0.14052 -0.09110 6 3S 0.34364 0.33057 -1.08696 0.18984 -0.11688 7 3PX 0.51421 0.33242 0.08349 -0.40279 -0.81845 8 3PY 0.26124 1.10035 0.70556 -0.33688 0.66728 9 3PZ -0.18511 -0.25880 -0.31045 -0.42869 0.38022 10 4XX 0.02176 -0.02759 -0.02884 0.02792 -0.03900 11 4YY 0.01815 0.04148 -0.03425 0.00727 0.00298 12 4ZZ -0.03199 -0.00414 0.04002 -0.01384 0.01539 13 4XY 0.00398 -0.00047 -0.02820 -0.04978 -0.00614 14 4XZ -0.01168 0.01306 0.04529 -0.00215 0.04840 15 4YZ -0.00180 0.00121 -0.00159 -0.04211 0.00143 16 2 C 1S 0.01588 0.02250 0.00717 -0.01310 0.01346 17 2S -0.16071 -0.13963 0.00611 -0.02016 0.02491 18 2PX 0.18078 0.01055 -0.56062 0.11250 -0.25427 19 2PY -0.05607 -0.07313 -0.02083 -0.21593 0.06722 20 2PZ -0.28655 0.03742 -0.10721 -0.38781 0.09250 21 3S 0.69438 1.03642 0.04733 0.06136 -0.03854 22 3PX -0.31679 -0.09926 1.69085 -0.00187 0.64851 23 3PY 0.07893 0.35402 0.13739 0.77664 -0.30158 24 3PZ 0.50799 -0.29082 0.33750 1.19545 -0.52616 25 4XX 0.01527 0.00178 -0.00888 -0.05733 -0.01905 26 4YY -0.00774 -0.00214 -0.00291 0.04790 0.01075 27 4ZZ -0.00192 0.02657 0.02237 -0.00528 0.02065 28 4XY 0.02158 -0.01032 0.01726 0.00039 -0.03649 29 4XZ -0.01274 -0.00726 0.01079 -0.01334 0.04849 30 4YZ 0.00584 0.00268 -0.00184 -0.00093 0.00636 31 3 C 1S -0.01588 -0.02250 0.00716 -0.01310 -0.01346 32 2S 0.16070 0.13963 0.00620 -0.02016 -0.02491 33 2PX -0.18079 -0.01020 -0.56063 0.11249 0.25429 34 2PY -0.05605 -0.07315 0.02079 0.21592 0.06724 35 2PZ 0.28654 -0.03733 -0.10724 -0.38781 -0.09256 36 3S -0.69435 -1.03647 0.04667 0.06134 0.03856 37 3PX 0.31681 0.09818 1.69091 -0.00185 -0.64855 38 3PY 0.07888 0.35415 -0.13716 -0.77660 -0.30166 39 3PZ -0.50797 0.29053 0.33770 1.19545 0.52632 40 4XX -0.01527 -0.00177 -0.00888 -0.05734 0.01905 41 4YY 0.00774 0.00214 -0.00290 0.04790 -0.01074 42 4ZZ 0.00192 -0.02659 0.02236 -0.00528 -0.02065 43 4XY 0.02158 -0.01031 -0.01727 -0.00039 -0.03650 44 4XZ 0.01274 0.00726 0.01079 -0.01334 -0.04848 45 4YZ 0.00584 0.00268 0.00184 0.00092 0.00636 46 4 C 1S -0.01174 -0.00972 -0.00988 0.01712 0.00880 47 2S 0.05750 0.05140 0.12619 -0.02009 0.01762 48 2PX 0.21870 0.18900 -0.02672 0.18727 -0.16811 49 2PY -0.19178 -0.44925 0.28066 -0.16657 0.00749 50 2PZ -0.08076 -0.14714 0.04997 0.14051 0.09110 51 3S -0.34366 -0.32987 -1.08719 0.18980 0.11691 52 3PX -0.51422 -0.33244 0.08327 -0.40282 0.81843 53 3PY 0.26124 1.10080 -0.70484 0.33689 0.66731 54 3PZ 0.18509 0.25900 -0.31029 -0.42867 -0.38024 55 4XX -0.02176 0.02760 -0.02882 0.02792 0.03900 56 4YY -0.01815 -0.04146 -0.03427 0.00727 -0.00298 57 4ZZ 0.03200 0.00411 0.04002 -0.01384 -0.01539 58 4XY 0.00398 -0.00049 0.02820 0.04978 -0.00614 59 4XZ 0.01168 -0.01309 0.04528 -0.00215 -0.04840 60 4YZ -0.00180 0.00121 0.00159 0.04211 0.00143 61 5 H 1S 0.02691 0.06951 0.09386 0.26344 0.15245 62 2S -0.12055 0.14541 0.13417 0.03655 0.35356 63 6 H 1S -0.05093 0.09003 0.08778 -0.01885 0.13302 64 2S 0.03642 0.07374 0.00225 -0.07592 0.32404 65 7 H 1S -0.02690 -0.06959 0.09382 0.26345 -0.15244 66 2S 0.12055 -0.14549 0.13408 0.03655 -0.35355 67 8 H 1S 0.05093 -0.09009 0.08772 -0.01885 -0.13299 68 2S -0.03641 -0.07374 0.00220 -0.07591 -0.32406 69 9 C 1S -0.04342 0.00996 0.00026 0.00207 0.03047 70 2S 0.15756 0.17015 0.11343 0.05545 0.00327 71 2PX 0.34350 -0.35163 0.14025 -0.17998 0.40311 72 2PY 0.09776 -0.23141 -0.01059 -0.01134 -0.22803 73 2PZ -0.08551 -0.22580 -0.07588 -0.13217 -0.07869 74 3S -0.04497 -0.51317 -0.24042 -0.69905 0.06328 75 3PX -0.44494 0.61917 -0.43209 0.21743 -0.96920 76 3PY 0.37730 0.08435 -0.00205 0.03773 -0.03197 77 3PZ 0.21220 0.39490 0.19416 0.69724 -0.15129 78 4XX 0.03758 -0.00938 0.01002 0.01253 -0.02378 79 4YY -0.03060 0.05257 0.01496 0.00746 0.05226 80 4ZZ -0.03243 0.00289 -0.00704 -0.02406 0.02095 81 4XY -0.00653 0.00793 -0.00028 -0.01703 -0.00963 82 4XZ -0.00104 0.00797 -0.03166 0.04200 -0.02453 83 4YZ -0.00901 -0.00059 -0.00421 -0.06096 -0.00412 84 10 H 1S -0.12468 0.08975 -0.03608 -0.00373 0.15337 85 2S 0.14344 -0.03688 -0.05919 -0.32250 -0.06881 86 11 C 1S 0.04342 -0.00996 0.00026 0.00207 -0.03047 87 2S -0.15755 -0.17023 0.11333 0.05544 -0.00324 88 2PX -0.34351 0.35154 0.14048 -0.17992 -0.40311 89 2PY 0.09776 -0.23142 0.01044 0.01135 -0.22802 90 2PZ 0.08550 0.22587 -0.07574 -0.13217 0.07868 91 3S 0.04495 0.51338 -0.24009 -0.69905 -0.06340 92 3PX 0.44495 -0.61890 -0.43248 0.21732 0.96920 93 3PY 0.37729 0.08435 0.00210 -0.03771 -0.03199 94 3PZ -0.21218 -0.39507 0.19391 0.69723 0.15138 95 4XX -0.03757 0.00938 0.01002 0.01253 0.02378 96 4YY 0.03060 -0.05258 0.01492 0.00747 -0.05226 97 4ZZ 0.03242 -0.00288 -0.00705 -0.02406 -0.02095 98 4XY -0.00653 0.00793 0.00028 0.01703 -0.00963 99 4XZ 0.00104 -0.00795 -0.03166 0.04200 0.02452 100 4YZ -0.00901 -0.00059 0.00421 0.06096 -0.00411 101 12 H 1S 0.12467 -0.08972 -0.03614 -0.00372 -0.15337 102 2S -0.14345 0.03694 -0.05916 -0.32250 0.06877 103 13 H 1S -0.11583 -0.17715 0.02108 0.08276 -0.09715 104 2S -0.03863 -0.16816 0.09138 0.17141 0.09415 105 14 H 1S 0.11583 0.17713 0.02119 0.08276 0.09716 106 2S 0.03864 0.16809 0.09149 0.17141 -0.09412 107 15 C 1S -0.00904 0.00941 0.00381 0.00464 0.00536 108 2S 0.06848 -0.09529 -0.06116 -0.20574 0.05575 109 2PX 0.02464 -0.17150 0.03929 -0.02146 -0.22093 110 2PY -0.33457 -0.11501 -0.21985 -0.23369 -0.24310 111 2PZ -0.14811 -0.12210 -0.00660 -0.15369 -0.04483 112 3S -0.37542 0.13001 1.17177 0.89221 -0.98123 113 3PX -0.42834 0.68363 -0.03555 -0.07749 1.31458 114 3PY 1.02781 0.36429 0.71576 0.67596 0.65849 115 3PZ 0.41715 0.16191 0.39149 0.31388 -0.13168 116 4XX 0.05199 -0.01277 0.04977 0.02866 -0.03374 117 4YY -0.02929 -0.01465 0.02723 0.00512 -0.02070 118 4ZZ -0.00493 0.01413 -0.03313 -0.03226 0.00830 119 4XY 0.00372 0.00563 0.02306 -0.02726 0.00977 120 4XZ 0.00279 0.02339 0.03900 -0.00303 -0.02644 121 4YZ -0.00187 0.00220 0.01520 -0.03848 -0.00305 122 16 H 1S -0.16877 0.03089 -0.06258 0.11396 0.10538 123 2S 0.00133 -0.09697 0.06875 -0.10634 -0.10829 124 17 C 1S 0.00904 -0.00941 0.00381 0.00464 -0.00536 125 2S -0.06849 0.09534 -0.06110 -0.20574 -0.05573 126 2PX -0.02462 0.17147 0.03940 -0.02147 0.22091 127 2PY -0.33456 -0.11516 0.21979 0.23371 -0.24307 128 2PZ 0.14812 0.12210 -0.00653 -0.15370 0.04484 129 3S 0.37545 -0.13079 1.17165 0.89216 0.98124 130 3PX 0.42830 -0.68359 -0.03598 -0.07746 -1.31455 131 3PY 1.02778 0.36477 -0.71555 -0.67600 0.65842 132 3PZ -0.41716 -0.16218 0.39140 0.31390 0.13165 133 4XX -0.05198 0.01274 0.04978 0.02867 0.03374 134 4YY 0.02929 0.01463 0.02724 0.00512 0.02070 135 4ZZ 0.00493 -0.01410 -0.03314 -0.03226 -0.00830 136 4XY 0.00372 0.00565 -0.02305 0.02726 0.00977 137 4XZ -0.00279 -0.02341 0.03899 -0.00303 0.02644 138 4YZ -0.00187 0.00221 -0.01520 0.03848 -0.00305 139 18 H 1S 0.16877 -0.03085 -0.06260 0.11396 -0.10538 140 2S -0.00133 0.09692 0.06881 -0.10633 0.10828 141 19 C 1S 0.00000 0.00000 0.00881 0.00506 0.00000 142 2S 0.00000 -0.00005 0.13891 -0.08913 0.00002 143 2PX 0.00000 0.00000 0.01394 -0.04647 0.00000 144 2PY -0.19286 0.15605 0.00006 0.00000 -0.06465 145 2PZ 0.00000 -0.00006 0.17824 -0.01814 0.00000 146 3S 0.00000 0.00014 -0.42304 0.12477 -0.00004 147 3PX -0.00001 0.00001 -0.04181 0.09580 0.00003 148 3PY 0.28493 -0.35064 -0.00012 -0.00001 0.28982 149 3PZ 0.00001 0.00008 -0.26709 -0.04785 -0.00001 150 4XX 0.00000 -0.00001 0.04303 -0.01953 0.00000 151 4YY 0.00000 -0.00001 0.01652 0.01618 0.00000 152 4ZZ 0.00000 0.00001 -0.02486 0.01186 0.00000 153 4XY 0.02646 -0.00737 0.00000 0.00000 -0.02718 154 4XZ 0.00000 0.00000 0.01195 -0.02213 0.00000 155 4YZ -0.01066 0.00913 0.00000 0.00000 -0.02033 156 20 H 1S -0.00001 0.00002 -0.06163 0.07076 0.00001 157 2S 0.00000 -0.00009 0.27565 -0.01036 0.00000 158 21 H 1S 0.00000 -0.00004 0.12770 -0.12313 0.00000 159 2S -0.00001 0.00003 -0.10853 0.09018 0.00003 160 22 O 1S -0.01223 0.00635 0.00052 0.01107 0.01039 161 2S -0.03032 0.09795 0.11154 0.00572 0.01330 162 2PX -0.07632 0.09559 0.08210 0.09352 0.05390 163 2PY -0.11061 0.04197 -0.01041 0.14359 -0.00126 164 2PZ -0.12313 0.12512 0.11513 0.06761 0.08342 165 3S 0.52673 -0.47598 -0.41477 -0.41715 -0.51118 166 3PX 0.21076 -0.09106 -0.21009 -0.26131 -0.28161 167 3PY 0.03844 -0.09310 0.07249 -0.08306 -0.09540 168 3PZ 0.04043 -0.05312 0.02258 -0.04196 0.13015 169 4XX 0.03060 0.03149 -0.01386 -0.02805 -0.02786 170 4YY -0.03183 0.02690 0.04181 0.00710 -0.00410 171 4ZZ -0.01899 0.02252 0.04852 0.01483 0.04158 172 4XY -0.02054 0.00838 0.01452 -0.00862 -0.01901 173 4XZ -0.00157 0.00149 -0.01475 0.01202 0.00622 174 4YZ 0.01357 0.00012 0.01826 -0.00053 0.02358 175 23 O 1S 0.01223 -0.00635 0.00051 0.01107 -0.01039 176 2S 0.03032 -0.09803 0.11148 0.00572 -0.01328 177 2PX 0.07633 -0.09565 0.08204 0.09352 -0.05391 178 2PY -0.11061 0.04196 0.01044 -0.14358 -0.00127 179 2PZ 0.12314 -0.12520 0.11504 0.06761 -0.08341 180 3S -0.52675 0.47626 -0.41446 -0.41715 0.51116 181 3PX -0.21078 0.09120 -0.21003 -0.26131 0.28160 182 3PY 0.03844 -0.09306 -0.07255 0.08306 -0.09541 183 3PZ -0.04042 0.05311 0.02262 -0.04195 -0.13016 184 4XX -0.03061 -0.03148 -0.01388 -0.02805 0.02786 185 4YY 0.03183 -0.02693 0.04179 0.00710 0.00411 186 4ZZ 0.01899 -0.02255 0.04850 0.01483 -0.04158 187 4XY -0.02054 0.00839 -0.01452 0.00862 -0.01900 188 4XZ 0.00157 -0.00148 -0.01475 0.01202 -0.00622 189 4YZ 0.01357 0.00013 -0.01826 0.00053 0.02357 86 87 88 89 90 V V V V V Eigenvalues -- 0.75259 0.79419 0.80298 0.81774 0.82567 1 1 C 1S -0.01537 0.00023 0.00319 -0.01360 0.01314 2 2S -0.05394 -0.03960 0.07575 -0.16194 -0.11411 3 2PX 0.06665 0.18026 0.05234 -0.00083 0.22524 4 2PY -0.14954 0.29634 -0.00710 0.00891 0.11885 5 2PZ 0.19432 -0.18788 0.06487 -0.00077 0.36283 6 3S -0.20906 0.38205 -0.15843 0.44934 0.41696 7 3PX -0.02432 -0.93821 -0.15931 0.22809 -0.99875 8 3PY 0.27530 -1.25077 0.03146 -0.28892 -0.52952 9 3PZ -0.48317 1.01570 -0.18428 -0.11051 -0.84974 10 4XX -0.01467 0.03667 -0.00075 -0.03215 -0.02467 11 4YY -0.00749 -0.02696 0.00196 0.00824 -0.01605 12 4ZZ -0.00727 -0.00379 0.01605 -0.01517 0.04550 13 4XY -0.01598 0.00960 -0.01446 -0.00182 0.00434 14 4XZ 0.01818 -0.01690 0.00375 -0.03141 -0.03145 15 4YZ -0.04378 -0.00253 -0.03327 0.02552 0.01486 16 2 C 1S 0.00903 0.00316 0.00190 -0.01216 0.00423 17 2S -0.08784 -0.03731 0.05214 -0.07599 0.04140 18 2PX -0.14814 0.49695 0.07112 -0.12726 0.00595 19 2PY 0.03098 0.09132 -0.06285 -0.20803 0.13142 20 2PZ 0.29327 0.07312 0.04209 -0.03585 -0.26344 21 3S -0.27558 0.09791 0.13767 0.19704 -0.51866 22 3PX 0.58855 -2.41715 -0.11946 0.11230 -0.27105 23 3PY -0.48740 -0.33326 0.29035 0.58419 -0.54306 24 3PZ -0.69171 -0.53424 0.02787 0.44512 1.17564 25 4XX 0.00630 -0.01177 0.02045 0.01256 -0.00084 26 4YY 0.00715 0.00965 -0.01335 0.00858 0.01332 27 4ZZ -0.03472 -0.00401 0.01462 -0.03643 -0.01721 28 4XY -0.02552 -0.01990 0.00117 0.01212 0.00006 29 4XZ -0.01631 0.02001 0.02681 0.01118 0.01368 30 4YZ -0.00790 0.00179 0.00430 0.01664 0.00037 31 3 C 1S 0.00903 -0.00316 0.00190 -0.01215 -0.00423 32 2S -0.08785 0.03731 0.05214 -0.07599 -0.04140 33 2PX -0.14813 -0.49695 0.07117 -0.12725 -0.00595 34 2PY -0.03096 0.09134 0.06285 0.20803 0.13142 35 2PZ 0.29326 -0.07313 0.04208 -0.03587 0.26343 36 3S -0.27553 -0.09790 0.13770 0.19708 0.51866 37 3PX 0.58852 2.41717 -0.11971 0.11224 0.27105 38 3PY 0.48731 -0.33332 -0.29036 -0.58422 -0.54307 39 3PZ -0.69166 0.53428 0.02792 0.44519 -1.17561 40 4XX 0.00630 0.01177 0.02044 0.01256 0.00084 41 4YY 0.00715 -0.00965 -0.01335 0.00858 -0.01332 42 4ZZ -0.03472 0.00401 0.01463 -0.03642 0.01721 43 4XY 0.02552 -0.01990 -0.00117 -0.01212 0.00006 44 4XZ -0.01631 -0.02001 0.02681 0.01118 -0.01368 45 4YZ 0.00790 0.00179 -0.00430 -0.01664 0.00037 46 4 C 1S -0.01537 -0.00023 0.00319 -0.01360 -0.01314 47 2S -0.05393 0.03961 0.07575 -0.16194 0.11410 48 2PX 0.06664 -0.18026 0.05237 -0.00082 -0.22522 49 2PY 0.14955 0.29635 0.00706 -0.00892 0.11884 50 2PZ 0.19434 0.18789 0.06486 -0.00078 -0.36282 51 3S -0.20907 -0.38207 -0.15840 0.44934 -0.41695 52 3PX -0.02423 0.93819 -0.15943 0.22802 0.99871 53 3PY -0.27525 -1.25080 -0.03130 0.28896 -0.52952 54 3PZ -0.48324 -1.01571 -0.18422 -0.11046 0.84974 55 4XX -0.01467 -0.03667 -0.00074 -0.03215 0.02466 56 4YY -0.00749 0.02696 0.00196 0.00824 0.01605 57 4ZZ -0.00727 0.00379 0.01605 -0.01517 -0.04550 58 4XY 0.01598 0.00961 0.01446 0.00182 0.00434 59 4XZ 0.01817 0.01690 0.00375 -0.03141 0.03145 60 4YZ 0.04378 -0.00253 0.03327 -0.02552 0.01486 61 5 H 1S -0.00563 0.06834 0.11365 -0.26442 -0.13744 62 2S 0.09378 -0.15236 0.10043 -0.05196 0.65699 63 6 H 1S -0.24988 -0.05739 -0.01763 -0.04945 0.29860 64 2S -0.11611 0.28658 -0.02128 -0.27401 -0.83044 65 7 H 1S -0.00564 -0.06834 0.11366 -0.26442 0.13744 66 2S 0.09375 0.15238 0.10043 -0.05195 -0.65698 67 8 H 1S -0.24990 0.05740 -0.01763 -0.04944 -0.29859 68 2S -0.11615 -0.28659 -0.02127 -0.27399 0.83042 69 9 C 1S 0.00369 0.01234 0.01001 0.01320 -0.01072 70 2S -0.26719 -0.07339 0.03614 -0.21392 0.05264 71 2PX -0.16884 -0.19247 -0.17287 0.02259 -0.00746 72 2PY 0.03852 -0.08941 0.05568 0.07498 -0.39302 73 2PZ 0.14189 -0.05907 -0.09968 -0.06579 0.17214 74 3S 0.76347 0.33527 -0.07676 -0.01102 0.90350 75 3PX 0.24097 0.93565 0.22215 -0.07744 0.04662 76 3PY -0.10278 0.02748 -0.07233 -0.04272 1.95774 77 3PZ -0.50038 -0.06131 0.23214 0.37343 -0.86310 78 4XX -0.00906 -0.01624 -0.01859 -0.01011 -0.01646 79 4YY -0.02994 0.01654 0.00865 -0.02156 0.08192 80 4ZZ 0.02029 0.00789 0.01515 0.00319 -0.03096 81 4XY -0.03028 0.00460 -0.02262 0.00308 0.00190 82 4XZ 0.05920 0.00200 0.01281 -0.01839 -0.00446 83 4YZ 0.01048 -0.00546 -0.02693 -0.07237 -0.01653 84 10 H 1S 0.05641 0.07846 0.15305 0.25632 -0.05914 85 2S 0.09259 -0.04481 -0.24619 -0.49560 0.98861 86 11 C 1S 0.00368 -0.01234 0.01001 0.01320 0.01072 87 2S -0.26718 0.07340 0.03615 -0.21391 -0.05264 88 2PX -0.16887 0.19245 -0.17287 0.02259 0.00745 89 2PY -0.03854 -0.08942 -0.05567 -0.07498 -0.39302 90 2PZ 0.14190 0.05906 -0.09969 -0.06582 -0.17213 91 3S 0.76343 -0.33530 -0.07677 -0.01109 -0.90353 92 3PX 0.24105 -0.93563 0.22221 -0.07744 -0.04661 93 3PY 0.10277 0.02749 0.07229 0.04273 1.95775 94 3PZ -0.50035 0.06135 0.23218 0.37356 0.86304 95 4XX -0.00905 0.01624 -0.01859 -0.01011 0.01646 96 4YY -0.02995 -0.01654 0.00866 -0.02155 -0.08192 97 4ZZ 0.02028 -0.00789 0.01515 0.00319 0.03096 98 4XY 0.03028 0.00460 0.02262 -0.00308 0.00190 99 4XZ 0.05920 -0.00200 0.01281 -0.01839 0.00446 100 4YZ -0.01048 -0.00546 0.02694 0.07237 -0.01653 101 12 H 1S 0.05640 -0.07844 0.15305 0.25634 0.05914 102 2S 0.09259 0.04477 -0.24619 -0.49567 -0.98859 103 13 H 1S -0.01415 -0.05689 -0.03787 -0.09719 -0.06399 104 2S -0.26806 0.22327 0.23004 0.27753 0.29687 105 14 H 1S -0.01414 0.05689 -0.03788 -0.09720 0.06399 106 2S -0.26808 -0.22323 0.23004 0.27752 -0.29688 107 15 C 1S -0.02065 0.00469 -0.01679 -0.00239 -0.03287 108 2S -0.36448 0.05675 0.06981 0.06858 0.21487 109 2PX 0.13032 -0.21052 0.17274 -0.20612 0.06153 110 2PY 0.16712 -0.28266 0.08591 -0.04244 0.16319 111 2PZ -0.22227 -0.10400 -0.03302 0.01705 -0.32788 112 3S 0.76421 -0.07635 -0.16304 0.00119 -0.34330 113 3PX -0.39902 1.12676 -0.37435 0.33032 -0.48039 114 3PY -0.14648 1.84655 -0.01077 0.24844 -0.79959 115 3PZ 0.56576 0.84413 -0.02368 -0.28852 1.06615 116 4XX 0.02716 0.03415 -0.00813 0.00365 0.00735 117 4YY -0.07082 -0.02427 0.02246 0.03905 0.02420 118 4ZZ -0.01004 0.00033 -0.03402 -0.03555 -0.03225 119 4XY -0.01732 0.02240 0.02500 -0.05391 -0.00583 120 4XZ -0.01166 0.03234 0.02508 0.01400 -0.00586 121 4YZ 0.00192 0.00396 0.02198 0.09084 0.01508 122 16 H 1S -0.14971 -0.06440 -0.23977 -0.36799 -0.27600 123 2S 0.11899 0.09156 0.19837 0.16715 1.02670 124 17 C 1S -0.02065 -0.00470 -0.01679 -0.00239 0.03287 125 2S -0.36448 -0.05674 0.06981 0.06857 -0.21487 126 2PX 0.13034 0.21052 0.17272 -0.20613 -0.06152 127 2PY -0.16714 -0.28266 -0.08589 0.04244 0.16319 128 2PZ -0.22226 0.10401 -0.03303 0.01706 0.32788 129 3S 0.76428 0.07636 -0.16301 0.00119 0.34332 130 3PX -0.39911 -1.12678 -0.37427 0.33036 0.48038 131 3PY 0.14655 1.84651 0.01064 -0.24848 -0.79962 132 3PZ 0.56578 -0.84418 -0.02356 -0.28851 -1.06614 133 4XX 0.02716 -0.03415 -0.00813 0.00365 -0.00735 134 4YY -0.07082 0.02427 0.02246 0.03904 -0.02420 135 4ZZ -0.01004 -0.00034 -0.03402 -0.03555 0.03225 136 4XY 0.01732 0.02239 -0.02500 0.05391 -0.00583 137 4XZ -0.01166 -0.03234 0.02508 0.01400 0.00586 138 4YZ -0.00192 0.00395 -0.02198 -0.09084 0.01508 139 18 H 1S -0.14972 0.06436 -0.23978 -0.36799 0.27600 140 2S 0.11901 -0.09154 0.19840 0.16713 -1.02671 141 19 C 1S -0.00771 0.00000 0.06865 -0.00910 0.00000 142 2S -0.43963 0.00000 -0.10388 0.27390 0.00000 143 2PX -0.00585 -0.00001 -0.09955 -0.33753 0.00000 144 2PY 0.00000 -0.06193 0.00000 0.00000 0.05020 145 2PZ 0.02494 -0.00001 -0.28477 -0.33321 -0.00001 146 3S 0.94769 -0.00001 -0.06290 -0.34844 0.00000 147 3PX -0.30678 0.00005 0.65445 1.12844 0.00001 148 3PY 0.00001 0.08803 0.00000 -0.00001 -0.10861 149 3PZ 0.07185 0.00002 0.62244 0.55254 0.00002 150 4XX 0.03340 0.00000 0.12011 -0.08635 0.00000 151 4YY -0.02004 0.00000 -0.01717 0.10283 0.00000 152 4ZZ -0.05873 0.00000 -0.02405 0.03123 0.00000 153 4XY 0.00000 0.00286 0.00000 0.00000 0.00459 154 4XZ -0.04120 0.00000 0.03975 0.01653 0.00000 155 4YZ 0.00000 0.01151 0.00000 0.00000 0.00410 156 20 H 1S -0.26369 0.00001 0.22557 0.09377 0.00001 157 2S -0.01341 -0.00001 -0.33895 -0.46620 -0.00002 158 21 H 1S -0.08883 0.00003 0.78629 -0.30246 0.00001 159 2S -0.48908 0.00001 -0.05980 1.19407 0.00001 160 22 O 1S 0.01380 0.00096 -0.00131 0.00807 -0.00275 161 2S -0.14962 -0.07768 0.20022 -0.03827 0.00494 162 2PX 0.11847 -0.01209 -0.25332 -0.00107 -0.00263 163 2PY 0.11152 0.03404 0.00766 0.17862 0.02342 164 2PZ 0.02986 -0.04389 0.06599 -0.00820 -0.03558 165 3S -0.30988 0.05581 -0.43335 0.06551 0.14610 166 3PX -0.25915 0.04935 0.06978 -0.04297 0.09088 167 3PY -0.27060 -0.16768 -0.01877 -0.17279 0.05682 168 3PZ -0.01609 0.10754 -0.11132 -0.07334 0.07559 169 4XX -0.09195 -0.00487 0.02417 0.03664 0.00547 170 4YY -0.04329 -0.04175 0.07691 -0.05718 0.01299 171 4ZZ -0.00782 -0.02313 0.07147 -0.00957 -0.01388 172 4XY 0.01925 -0.03395 0.00783 -0.04759 0.01331 173 4XZ 0.02330 0.03375 0.00322 -0.03611 0.01662 174 4YZ -0.00827 0.00217 0.00837 0.00356 -0.00037 175 23 O 1S 0.01380 -0.00096 -0.00131 0.00807 0.00275 176 2S -0.14962 0.07769 0.20022 -0.03827 -0.00494 177 2PX 0.11847 0.01207 -0.25333 -0.00107 0.00262 178 2PY -0.11152 0.03404 -0.00766 -0.17863 0.02342 179 2PZ 0.02985 0.04390 0.06598 -0.00819 0.03558 180 3S -0.30984 -0.05586 -0.43333 0.06551 -0.14611 181 3PX -0.25913 -0.04935 0.06979 -0.04297 -0.09088 182 3PY 0.27060 -0.16768 0.01879 0.17280 0.05681 183 3PZ -0.01609 -0.10754 -0.11131 -0.07335 -0.07560 184 4XX -0.09195 0.00487 0.02417 0.03664 -0.00547 185 4YY -0.04329 0.04175 0.07690 -0.05718 -0.01298 186 4ZZ -0.00783 0.02313 0.07147 -0.00957 0.01388 187 4XY -0.01925 -0.03395 -0.00783 0.04759 0.01331 188 4XZ 0.02330 -0.03375 0.00323 -0.03611 -0.01662 189 4YZ 0.00827 0.00217 -0.00838 -0.00356 -0.00037 91 92 93 94 95 V V V V V Eigenvalues -- 0.83885 0.84188 0.85425 0.85602 0.85728 1 1 C 1S -0.00246 -0.00765 0.00812 -0.00991 0.00138 2 2S -0.01233 0.03641 -0.02285 0.44065 -0.03739 3 2PX -0.13682 0.15958 -0.19369 0.01491 -0.26064 4 2PY 0.02498 0.13328 0.00993 -0.14418 0.03590 5 2PZ -0.31388 -0.00848 -0.32551 -0.26472 -0.25212 6 3S 0.05228 -0.29504 -0.30723 -0.81085 0.13067 7 3PX 0.43428 -0.76035 0.50688 -0.38843 0.80924 8 3PY -0.17690 -0.98099 0.07253 0.42633 0.12578 9 3PZ 0.52499 -0.01276 0.53411 0.47509 0.83169 10 4XX 0.03151 0.00823 0.04725 0.00456 -0.00440 11 4YY 0.01001 -0.01216 -0.02195 0.05387 -0.00440 12 4ZZ -0.04753 -0.00968 -0.03227 0.00423 0.00643 13 4XY -0.03341 0.00982 -0.06644 0.06707 -0.02780 14 4XZ 0.00802 0.01915 0.05694 0.00862 -0.00769 15 4YZ -0.01506 -0.01217 -0.03180 -0.10165 0.00643 16 2 C 1S -0.00873 -0.01309 -0.00874 0.01061 0.03125 17 2S -0.03386 0.02362 0.00690 0.06159 -0.30491 18 2PX 0.02274 0.02737 -0.03233 0.01068 -0.08203 19 2PY -0.19049 -0.33705 -0.10626 0.28198 0.43396 20 2PZ 0.02469 -0.27760 0.17724 -0.15064 -0.08388 21 3S 0.10863 1.11267 0.18132 0.09250 0.41362 22 3PX -0.13288 -0.35849 0.04655 0.05494 0.44730 23 3PY 0.68955 1.63583 0.57766 -0.81939 -1.09875 24 3PZ -0.16918 2.25278 -0.89614 0.51417 -0.08554 25 4XX -0.01927 -0.02972 -0.03762 0.05059 -0.03793 26 4YY 0.02361 -0.01582 0.00287 -0.03435 0.08643 27 4ZZ -0.00692 0.06977 0.03175 0.00533 -0.06848 28 4XY 0.00768 -0.00136 -0.00734 -0.02407 0.00523 29 4XZ -0.00955 0.00359 0.01313 -0.01908 -0.01327 30 4YZ -0.01458 0.05118 -0.04606 0.03508 0.02000 31 3 C 1S -0.00873 0.01308 -0.00874 0.01058 -0.03126 32 2S -0.03386 -0.02363 0.00690 0.06187 0.30485 33 2PX 0.02274 -0.02737 -0.03233 0.01075 0.08202 34 2PY 0.19054 -0.33700 0.10629 -0.28159 0.43424 35 2PZ 0.02465 0.27762 0.17722 -0.15055 0.08401 36 3S 0.10879 -1.11262 0.18133 0.09213 -0.41369 37 3PX -0.13293 0.35849 0.04656 0.05456 -0.44737 38 3PY -0.68978 1.63559 -0.57774 0.81839 -1.09957 39 3PZ -0.16889 -2.25287 -0.89607 0.51423 0.08510 40 4XX -0.01927 0.02971 -0.03761 0.05063 0.03788 41 4YY 0.02361 0.01583 0.00287 -0.03443 -0.08639 42 4ZZ -0.00691 -0.06978 0.03175 0.00540 0.06848 43 4XY -0.00768 -0.00137 0.00734 0.02408 0.00521 44 4XZ -0.00955 -0.00359 0.01313 -0.01907 0.01329 45 4YZ 0.01457 0.05118 0.04605 -0.03506 0.02004 46 4 C 1S -0.00246 0.00765 0.00812 -0.00991 -0.00137 47 2S -0.01232 -0.03642 -0.02284 0.44068 0.03696 48 2PX -0.13681 -0.15960 -0.19369 0.01516 0.26062 49 2PY -0.02500 0.13327 -0.00992 0.14421 0.03576 50 2PZ -0.31390 0.00844 -0.32553 -0.26446 0.25236 51 3S 0.05223 0.29505 -0.30725 -0.81097 -0.12988 52 3PX 0.43421 0.76043 0.50690 -0.38919 -0.80884 53 3PY 0.17702 -0.98096 -0.07253 -0.42621 0.12619 54 3PZ 0.52505 0.01284 0.53415 0.47424 -0.83212 55 4XX 0.03151 -0.00823 0.04725 0.00457 0.00439 56 4YY 0.01001 0.01216 -0.02195 0.05387 0.00435 57 4ZZ -0.04753 0.00968 -0.03227 0.00422 -0.00644 58 4XY 0.03341 0.00982 0.06644 -0.06709 -0.02773 59 4XZ 0.00803 -0.01915 0.05694 0.00863 0.00768 60 4YZ 0.01506 -0.01217 0.03180 0.10165 0.00633 61 5 H 1S 0.09219 0.01113 0.40033 0.00234 0.02211 62 2S -0.55968 0.10991 -0.76533 0.27452 -0.68166 63 6 H 1S -0.16918 -0.00230 -0.14195 -0.26831 0.00410 64 2S 0.42341 -0.01034 0.55166 0.84627 0.41958 65 7 H 1S 0.09219 -0.01111 0.40032 0.00233 -0.02211 66 2S -0.55970 -0.11001 -0.76534 0.27515 0.68137 67 8 H 1S -0.16919 0.00229 -0.14195 -0.26833 -0.00385 68 2S 0.42345 0.01038 0.55168 0.84585 -0.42036 69 9 C 1S 0.01665 0.02331 0.00371 0.02024 0.02232 70 2S -0.25515 0.09329 -0.24721 0.10886 -0.27944 71 2PX -0.03095 0.05874 -0.05775 0.11538 0.00713 72 2PY 0.20784 0.03001 0.18735 -0.01321 -0.04479 73 2PZ -0.18467 -0.63610 -0.06075 -0.17440 -0.29030 74 3S 0.68916 -1.75267 1.02841 -0.46635 0.65106 75 3PX 0.01010 -0.28802 0.01479 -0.13954 -0.15247 76 3PY -0.65290 0.16983 -0.78165 0.37862 -0.19633 77 3PZ 0.65183 3.47243 0.21579 0.24670 0.42628 78 4XX -0.01781 -0.00710 0.00713 -0.01263 -0.02402 79 4YY -0.00453 -0.00254 0.00337 -0.00691 -0.00562 80 4ZZ -0.00557 -0.01485 -0.04067 0.05957 0.00558 81 4XY 0.00982 0.00121 -0.01105 0.01414 0.00116 82 4XZ -0.01285 -0.00855 -0.01388 0.00986 -0.00573 83 4YZ -0.05329 -0.00873 0.04090 -0.06195 -0.04268 84 10 H 1S 0.12237 0.25166 -0.16441 0.30599 0.23084 85 2S -0.86539 -1.46435 -0.37452 -0.22296 -0.61489 86 11 C 1S 0.01666 -0.02331 0.00371 0.02021 -0.02234 87 2S -0.25514 -0.09335 -0.24722 0.10913 0.27933 88 2PX -0.03094 -0.05875 -0.05775 0.11537 -0.00724 89 2PY -0.20786 0.02998 -0.18734 0.01313 -0.04480 90 2PZ -0.18476 0.63606 -0.06077 -0.17412 0.29046 91 3S 0.68890 1.75282 1.02839 -0.46702 -0.65062 92 3PX 0.01006 0.28803 0.01479 -0.13940 0.15259 93 3PY 0.65295 0.16989 0.78163 -0.37872 -0.19597 94 3PZ 0.65232 -3.47229 0.21587 0.24630 -0.42648 95 4XX -0.01781 0.00709 0.00713 -0.01261 0.02403 96 4YY -0.00453 0.00254 0.00337 -0.00691 0.00563 97 4ZZ -0.00557 0.01485 -0.04067 0.05956 -0.00563 98 4XY -0.00982 0.00121 0.01105 -0.01414 0.00118 99 4XZ -0.01285 0.00855 -0.01388 0.00987 0.00572 100 4YZ 0.05329 -0.00872 -0.04090 0.06191 -0.04274 101 12 H 1S 0.12242 -0.25164 -0.16439 0.30576 -0.23112 102 2S -0.86563 1.46416 -0.37457 -0.22239 0.61506 103 13 H 1S -0.01064 0.13019 0.00637 0.01777 -0.35985 104 2S 0.32372 -0.81100 0.31119 -0.37205 1.17286 105 14 H 1S -0.01062 -0.13020 0.00639 0.01810 0.35983 106 2S 0.32361 0.81109 0.31113 -0.37312 -1.17248 107 15 C 1S -0.00669 -0.00293 0.00163 -0.00161 -0.00086 108 2S 0.22623 -0.07351 0.07747 0.20476 0.14307 109 2PX -0.12608 0.12508 0.11469 0.15344 0.01490 110 2PY 0.05572 0.11620 0.06213 0.06256 0.20649 111 2PZ -0.16099 -0.05413 0.06971 -0.28643 -0.01925 112 3S -0.70599 0.69439 -0.40799 -0.21819 -0.43845 113 3PX 0.16054 -0.83047 -0.41812 0.02046 -0.33819 114 3PY -0.16053 -1.01081 -0.10288 -0.29025 -0.50340 115 3PZ 0.25836 0.41855 -0.16879 0.66068 -0.32209 116 4XX 0.00494 -0.01203 0.01373 -0.00100 0.02377 117 4YY 0.02831 0.00906 -0.00759 0.00682 0.01890 118 4ZZ -0.02803 0.02478 -0.00170 0.03672 -0.03241 119 4XY -0.02278 -0.02125 0.00257 0.02455 0.01425 120 4XZ 0.00746 0.01165 0.00616 -0.00442 -0.00662 121 4YZ 0.01111 -0.01006 -0.04024 0.04858 0.02517 122 16 H 1S -0.08255 0.02073 0.04481 -0.01052 -0.21480 123 2S 0.44624 0.18242 -0.09885 0.51520 0.25900 124 17 C 1S -0.00669 0.00293 0.00163 -0.00161 0.00086 125 2S 0.22621 0.07355 0.07747 0.20462 -0.14327 126 2PX -0.12606 -0.12510 0.11470 0.15343 -0.01505 127 2PY -0.05574 0.11619 -0.06213 -0.06238 0.20655 128 2PZ -0.16099 0.05411 0.06972 -0.28641 0.01953 129 3S -0.70588 -0.69452 -0.40797 -0.21780 0.43866 130 3PX 0.16042 0.83048 -0.41817 0.02077 0.33818 131 3PY 0.16066 -1.01080 0.10292 0.28981 -0.50368 132 3PZ 0.25840 -0.41851 -0.16884 0.66098 0.32145 133 4XX 0.00494 0.01203 0.01373 -0.00103 -0.02377 134 4YY 0.02831 -0.00906 -0.00758 0.00680 -0.01891 135 4ZZ -0.02803 -0.02479 -0.00170 0.03676 0.03238 136 4XY 0.02279 -0.02124 -0.00257 -0.02454 0.01427 137 4XZ 0.00747 -0.01165 0.00616 -0.00442 0.00662 138 4YZ -0.01111 -0.01006 0.04024 -0.04856 0.02521 139 18 H 1S -0.08254 -0.02076 0.04480 -0.01031 0.21482 140 2S 0.44625 -0.18235 -0.09886 0.51496 -0.25951 141 19 C 1S -0.01174 0.00000 -0.00885 0.00641 0.00000 142 2S 0.13010 0.00002 0.17474 -0.17756 0.00009 143 2PX 0.37674 0.00001 -0.42383 -0.01424 0.00001 144 2PY 0.00000 0.03166 0.00000 0.00001 0.01574 145 2PZ 0.52340 0.00002 -0.32437 -0.09243 0.00005 146 3S -0.15895 -0.00002 -0.48913 0.41442 -0.00021 147 3PX -0.72625 0.00000 0.86057 -0.26817 0.00012 148 3PY 0.00001 -0.10660 0.00000 -0.00001 -0.02076 149 3PZ -1.19965 -0.00004 0.94014 0.07097 -0.00004 150 4XX 0.07192 0.00000 -0.05891 -0.04628 0.00002 151 4YY 0.04133 0.00000 -0.00559 -0.03446 0.00002 152 4ZZ -0.10448 -0.00001 0.05721 0.07117 -0.00003 153 4XY 0.00000 0.00381 0.00000 0.00000 0.00262 154 4XZ 0.03504 0.00000 -0.01968 -0.01594 0.00001 155 4YZ 0.00000 0.02059 0.00000 0.00000 0.00276 156 20 H 1S -0.47515 -0.00003 0.15360 0.29648 -0.00014 157 2S 1.30986 0.00006 -0.76032 -0.46199 0.00022 158 21 H 1S 0.28070 0.00002 -0.33326 -0.21130 0.00010 159 2S -0.93887 -0.00002 1.11734 -0.04216 0.00003 160 22 O 1S 0.00233 -0.00165 -0.00047 -0.00333 -0.00034 161 2S -0.02370 -0.02943 0.03248 0.00916 0.03253 162 2PX -0.03684 -0.01926 0.08214 0.05795 -0.02415 163 2PY 0.02724 0.05314 -0.11463 0.02706 0.00823 164 2PZ -0.07878 0.02649 0.08396 -0.01006 -0.10014 165 3S 0.10486 0.31649 -0.04912 -0.02064 -0.09604 166 3PX 0.16800 0.11603 -0.18389 -0.02241 -0.01036 167 3PY -0.06152 0.03853 0.10576 -0.06482 0.04277 168 3PZ 0.11813 -0.06868 -0.11829 -0.05791 0.04669 169 4XX 0.00193 0.00453 0.01122 0.00630 0.00451 170 4YY -0.03748 0.00616 0.01791 0.00543 0.02378 171 4ZZ 0.02597 -0.02939 0.00503 -0.02117 -0.00047 172 4XY 0.01733 0.01304 -0.01290 -0.01247 -0.00148 173 4XZ -0.02923 -0.01388 -0.00628 0.02806 0.01605 174 4YZ 0.03281 -0.01247 -0.01753 -0.02226 -0.00059 175 23 O 1S 0.00233 0.00165 -0.00047 -0.00333 0.00034 176 2S -0.02370 0.02943 0.03248 0.00913 -0.03254 177 2PX -0.03684 0.01926 0.08213 0.05797 0.02410 178 2PY -0.02724 0.05313 0.11464 -0.02706 0.00826 179 2PZ -0.07878 -0.02650 0.08394 -0.00995 0.10015 180 3S 0.10491 -0.31648 -0.04911 -0.02055 0.09608 181 3PX 0.16802 -0.11601 -0.18388 -0.02242 0.01039 182 3PY 0.06152 0.03855 -0.10576 0.06486 0.04270 183 3PZ 0.11812 0.06869 -0.11829 -0.05796 -0.04664 184 4XX 0.00193 -0.00453 0.01123 0.00629 -0.00451 185 4YY -0.03748 -0.00617 0.01791 0.00541 -0.02378 186 4ZZ 0.02596 0.02940 0.00503 -0.02117 0.00049 187 4XY -0.01733 0.01303 0.01289 0.01247 -0.00150 188 4XZ -0.02924 0.01387 -0.00628 0.02805 -0.01608 189 4YZ -0.03280 -0.01247 0.01754 0.02226 -0.00061 96 97 98 99 100 V V V V V Eigenvalues -- 0.87661 0.88861 0.88950 0.89936 0.91902 1 1 C 1S -0.01074 -0.01667 -0.00456 0.00069 0.00131 2 2S 0.07693 -0.31648 0.18300 -0.14518 -0.09202 3 2PX 0.21624 -0.05366 0.01648 -0.18245 -0.12398 4 2PY 0.00594 -0.03665 -0.12096 0.08041 0.14727 5 2PZ 0.53218 -0.25804 -0.15546 -0.16949 -0.11785 6 3S -0.00293 0.75056 -0.08461 0.49957 0.43379 7 3PX -0.53145 0.04961 0.09181 0.21948 -0.22934 8 3PY 0.11859 -0.14803 0.54504 -0.19689 -0.79900 9 3PZ -1.61128 0.31214 0.38093 0.09654 -0.07074 10 4XX -0.01033 -0.01226 -0.00734 0.00502 0.06970 11 4YY 0.00481 -0.01777 0.02128 -0.00212 -0.01706 12 4ZZ 0.00844 -0.03093 0.02060 -0.02144 -0.06100 13 4XY -0.00238 -0.01807 0.02222 -0.05610 -0.03383 14 4XZ -0.03837 0.00159 -0.05579 -0.01683 0.03458 15 4YZ 0.02525 -0.08320 -0.01238 -0.03499 -0.01878 16 2 C 1S 0.02038 -0.00318 -0.00176 0.00557 0.00855 17 2S -0.26398 -0.07880 0.12158 -0.21217 -0.16041 18 2PX 0.07742 -0.07576 0.04895 0.01725 0.03524 19 2PY 0.26801 -0.03998 -0.03980 0.10584 0.20249 20 2PZ 0.04982 -0.08190 -0.13906 -0.10085 -0.24847 21 3S 0.59249 -0.14959 -0.64789 0.16593 0.55966 22 3PX 0.27693 0.00731 0.24568 0.00525 -0.10543 23 3PY -0.74196 -0.19395 -0.47145 -0.52517 -0.43049 24 3PZ 0.12678 0.62275 0.20979 0.29588 2.02492 25 4XX -0.02300 0.02850 0.05778 -0.01310 -0.07937 26 4YY 0.04330 -0.01308 -0.06728 0.03251 0.02930 27 4ZZ -0.03193 -0.03853 0.01033 -0.05128 0.05088 28 4XY 0.01894 0.00514 0.01778 0.00549 0.00997 29 4XZ -0.01087 0.00906 -0.01802 0.00356 -0.00489 30 4YZ 0.01313 0.03179 0.01170 -0.01194 -0.05550 31 3 C 1S -0.02038 -0.00317 0.00176 0.00557 -0.00855 32 2S 0.26397 -0.07904 -0.12144 -0.21218 0.16041 33 2PX -0.07743 -0.07585 -0.04883 0.01725 -0.03525 34 2PY 0.26799 0.03987 -0.03983 -0.10586 0.20250 35 2PZ -0.04984 -0.08166 0.13922 -0.10084 0.24846 36 3S -0.59250 -0.14840 0.64815 0.16595 -0.55968 37 3PX -0.27692 0.00694 -0.24571 0.00526 0.10545 38 3PY -0.74188 0.19324 -0.47191 0.52518 -0.43053 39 3PZ -0.12669 0.62237 -0.21091 0.29582 -2.02486 40 4XX 0.02300 0.02840 -0.05783 -0.01311 0.07937 41 4YY -0.04330 -0.01296 0.06730 0.03251 -0.02930 42 4ZZ 0.03192 -0.03855 -0.01026 -0.05128 -0.05088 43 4XY 0.01894 -0.00511 0.01779 -0.00549 0.00997 44 4XZ 0.01087 0.00909 0.01800 0.00356 0.00488 45 4YZ 0.01313 -0.03177 0.01175 0.01194 -0.05550 46 4 C 1S 0.01074 -0.01667 0.00459 0.00069 -0.00131 47 2S -0.07695 -0.31678 -0.18248 -0.14519 0.09203 48 2PX -0.21624 -0.05368 -0.01638 -0.18245 0.12398 49 2PY 0.00594 0.03645 -0.12102 -0.08042 0.14728 50 2PZ -0.53220 -0.25774 0.15591 -0.16947 0.11785 51 3S 0.00299 0.75069 0.08332 0.49958 -0.43381 52 3PX 0.53142 0.04947 -0.09186 0.21948 0.22933 53 3PY 0.11861 0.14895 0.54480 0.19690 -0.79900 54 3PZ 1.61130 0.31137 -0.38148 0.09647 0.07075 55 4XX 0.01033 -0.01225 0.00736 0.00502 -0.06970 56 4YY -0.00481 -0.01781 -0.02125 -0.00213 0.01707 57 4ZZ -0.00844 -0.03097 -0.02055 -0.02144 0.06100 58 4XY -0.00238 0.01811 0.02220 0.05610 -0.03383 59 4XZ 0.03837 0.00168 0.05578 -0.01682 -0.03459 60 4YZ 0.02525 0.08318 -0.01253 0.03498 -0.01877 61 5 H 1S -0.25294 0.00939 -0.22314 0.16788 0.25946 62 2S 0.98079 -0.44694 0.23705 -0.44699 -0.51483 63 6 H 1S 0.06962 -0.36991 -0.02814 -0.16351 -0.20059 64 2S -0.99359 0.35879 0.34557 0.05404 0.01693 65 7 H 1S 0.25294 0.00975 0.22312 0.16788 -0.25948 66 2S -0.98081 -0.44730 -0.23630 -0.44698 0.51485 67 8 H 1S -0.06965 -0.36986 0.02879 -0.16351 0.20058 68 2S 0.99361 0.35813 -0.34622 0.05398 -0.01692 69 9 C 1S 0.00293 -0.00208 0.02027 -0.01384 -0.00092 70 2S -0.06268 -0.10947 -0.22392 0.23025 0.43793 71 2PX 0.05424 -0.01723 0.01200 0.00861 0.00935 72 2PY 0.14757 -0.10035 -0.55728 -0.23965 -0.24031 73 2PZ -0.17540 0.08037 0.01481 0.45031 0.10240 74 3S 0.02194 -0.39435 1.79947 -0.95913 -1.10688 75 3PX 0.05728 -0.10927 0.06044 0.02311 -0.09078 76 3PY -0.34014 0.51655 1.95253 0.65934 1.57873 77 3PZ 0.56552 -0.18647 -0.37075 -0.87274 0.71684 78 4XX -0.00954 0.01334 -0.02649 0.06941 0.03909 79 4YY -0.03275 -0.03224 0.10785 0.00018 0.05340 80 4ZZ 0.02077 0.00693 -0.04634 -0.02639 -0.02197 81 4XY 0.00394 0.02198 0.00113 -0.00105 -0.00109 82 4XZ 0.02160 -0.06609 0.01513 0.00421 -0.00094 83 4YZ -0.01842 -0.03796 0.00463 0.03498 0.01179 84 10 H 1S 0.09290 0.16004 0.02576 -0.26992 -0.27325 85 2S -0.50387 0.15146 0.57273 1.15237 0.69893 86 11 C 1S -0.00293 -0.00211 -0.02026 -0.01384 0.00092 87 2S 0.06268 -0.10910 0.22409 0.23028 -0.43793 88 2PX -0.05425 -0.01725 -0.01198 0.00861 -0.00934 89 2PY 0.14760 0.09938 -0.55747 0.23962 -0.24031 90 2PZ 0.17541 0.08034 -0.01495 0.45031 -0.10239 91 3S -0.02202 -0.39742 -1.79870 -0.95926 1.10683 92 3PX -0.05729 -0.10937 -0.06024 0.02310 0.09078 93 3PY -0.34023 -0.51316 1.95351 -0.65922 1.57867 94 3PZ -0.56557 -0.18581 0.37108 -0.87276 -0.71689 95 4XX 0.00954 0.01338 0.02646 0.06942 -0.03909 96 4YY 0.03274 -0.03242 -0.10779 0.00017 -0.05340 97 4ZZ -0.02077 0.00700 0.04633 -0.02638 0.02197 98 4XY 0.00394 -0.02198 0.00117 0.00105 -0.00110 99 4XZ -0.02161 -0.06611 -0.01501 0.00421 0.00094 100 4YZ -0.01842 0.03797 0.00457 -0.03498 0.01180 101 12 H 1S -0.09289 0.15999 -0.02604 -0.26993 0.27326 102 2S 0.50393 0.15045 -0.57306 1.15236 -0.69891 103 13 H 1S -0.20954 -0.15519 0.15112 0.15451 -0.15689 104 2S 0.79845 -0.03366 -0.20197 -0.56799 0.59376 105 14 H 1S 0.20954 -0.15548 -0.15086 0.15449 0.15688 106 2S -0.79850 -0.03321 0.20211 -0.56795 -0.59374 107 15 C 1S 0.01961 -0.00163 0.00479 -0.01027 0.01047 108 2S -0.17436 -0.55648 -0.13551 0.14492 -0.17738 109 2PX -0.00861 0.00803 0.00741 0.01273 0.06348 110 2PY -0.11127 -0.19471 -0.05726 0.00253 0.03627 111 2PZ 0.30896 0.39560 0.44937 -0.21132 0.12372 112 3S 0.04216 1.44151 -0.00643 -0.20203 0.18021 113 3PX 0.07991 0.21724 -0.32319 0.15475 -1.05883 114 3PY 0.42933 0.46896 0.46839 -0.02660 -0.49023 115 3PZ -1.20731 -0.83637 -1.53800 0.25123 -0.15982 116 4XX -0.03392 -0.07483 0.00504 -0.02748 -0.06371 117 4YY -0.01635 -0.04044 -0.01511 0.04687 -0.00447 118 4ZZ 0.02745 0.03104 -0.01791 -0.01736 0.05847 119 4XY 0.01321 0.02969 -0.01200 -0.05961 0.00875 120 4XZ 0.01177 0.00469 -0.00737 0.04876 -0.01047 121 4YZ -0.00772 -0.00520 -0.02872 0.05017 -0.01279 122 16 H 1S 0.26781 0.24485 0.04210 -0.30794 0.31053 123 2S -1.01712 -1.15544 -1.04321 0.49041 -0.40716 124 17 C 1S -0.01961 -0.00164 -0.00479 -0.01026 -0.01047 125 2S 0.17433 -0.55626 0.13646 0.14492 0.17738 126 2PX 0.00861 0.00801 -0.00742 0.01273 -0.06349 127 2PY -0.11126 0.19462 -0.05760 -0.00253 0.03626 128 2PZ -0.30894 0.39484 -0.45003 -0.21133 -0.12372 129 3S -0.04206 1.44155 0.00392 -0.20202 -0.18019 130 3PX -0.07988 0.21779 0.32278 0.15478 1.05884 131 3PY 0.42933 -0.46817 0.46922 0.02661 -0.49023 132 3PZ 1.20726 -0.83379 1.53937 0.25126 0.15985 133 4XX 0.03391 -0.07484 -0.00490 -0.02748 0.06371 134 4YY 0.01634 -0.04041 0.01518 0.04687 0.00447 135 4ZZ -0.02745 0.03107 0.01786 -0.01735 -0.05847 136 4XY 0.01321 -0.02971 -0.01195 0.05961 0.00875 137 4XZ -0.01177 0.00471 0.00736 0.04876 0.01047 138 4YZ -0.00772 0.00516 -0.02872 -0.05017 -0.01279 139 18 H 1S -0.26781 0.24479 -0.04250 -0.30793 -0.31053 140 2S 1.01708 -1.15370 1.04515 0.49043 0.40717 141 19 C 1S 0.00000 0.00914 -0.00001 0.02352 0.00000 142 2S -0.00001 -0.13370 0.00012 0.24468 -0.00002 143 2PX 0.00001 0.16156 -0.00015 0.11153 0.00001 144 2PY -0.04063 -0.00002 -0.02001 0.00000 -0.02278 145 2PZ 0.00000 -0.00663 0.00000 0.05738 -0.00001 146 3S 0.00002 0.33864 -0.00032 -0.37664 0.00005 147 3PX -0.00002 -0.33189 0.00032 -0.20961 -0.00002 148 3PY 0.14751 0.00000 -0.00039 0.00000 -0.05302 149 3PZ 0.00000 0.04209 -0.00001 -0.30235 0.00000 150 4XX 0.00000 0.00757 -0.00001 -0.00912 0.00000 151 4YY 0.00000 -0.02838 0.00002 0.06599 0.00000 152 4ZZ 0.00000 0.02121 -0.00002 0.01705 0.00000 153 4XY -0.00317 0.00000 0.00186 0.00000 -0.01348 154 4XZ 0.00000 -0.03630 0.00003 0.01268 0.00000 155 4YZ 0.00984 -0.00001 -0.00708 0.00000 0.05383 156 20 H 1S 0.00001 0.08952 -0.00009 0.09664 0.00002 157 2S -0.00001 -0.16854 0.00014 0.26361 -0.00003 158 21 H 1S 0.00001 0.15101 -0.00014 0.04377 0.00001 159 2S -0.00002 -0.33370 0.00032 -0.06415 -0.00003 160 22 O 1S 0.00608 -0.00890 -0.00122 0.00142 0.00192 161 2S -0.07460 -0.02459 0.03075 0.09348 -0.13441 162 2PX -0.02319 -0.09784 -0.07286 -0.07004 0.04649 163 2PY 0.02907 0.02809 -0.02657 0.09665 0.15160 164 2PZ 0.00926 -0.02590 -0.17219 0.09205 0.18214 165 3S -0.02015 0.12244 -0.07815 -0.06681 0.46807 166 3PX -0.12697 0.18803 0.03873 0.14948 0.01397 167 3PY -0.07150 0.08420 -0.00468 -0.06641 -0.14371 168 3PZ -0.07136 0.10722 -0.01313 -0.11295 -0.29945 169 4XX -0.01900 -0.03089 0.00696 0.04365 -0.02993 170 4YY -0.02460 0.02412 0.00695 0.00059 -0.02345 171 4ZZ -0.01068 -0.03215 0.01366 0.03900 -0.05815 172 4XY -0.01868 -0.00123 -0.01421 -0.04429 -0.00472 173 4XZ -0.00398 0.03330 0.00483 -0.01703 -0.01926 174 4YZ -0.00364 -0.01333 -0.01358 0.02509 -0.01000 175 23 O 1S -0.00608 -0.00890 0.00124 0.00142 -0.00192 176 2S 0.07459 -0.02465 -0.03071 0.09347 0.13441 177 2PX 0.02318 -0.09772 0.07303 -0.07004 -0.04649 178 2PY 0.02906 -0.02814 -0.02651 -0.09665 0.15159 179 2PZ -0.00926 -0.02560 0.17223 0.09206 -0.18214 180 3S 0.02016 0.12257 0.07795 -0.06681 -0.46806 181 3PX 0.12698 0.18796 -0.03906 0.14946 -0.01396 182 3PY -0.07149 -0.08421 -0.00456 0.06640 -0.14370 183 3PZ 0.07136 0.10724 0.01295 -0.11296 0.29945 184 4XX 0.01900 -0.03090 -0.00691 0.04365 0.02993 185 4YY 0.02460 0.02410 -0.00699 0.00058 0.02345 186 4ZZ 0.01067 -0.03218 -0.01360 0.03900 0.05815 187 4XY -0.01868 0.00121 -0.01422 0.04428 -0.00472 188 4XZ 0.00398 0.03329 -0.00489 -0.01703 0.01926 189 4YZ -0.00364 0.01331 -0.01360 -0.02509 -0.01000 101 102 103 104 105 V V V V V Eigenvalues -- 0.93155 0.94839 0.96236 0.96405 0.97722 1 1 C 1S 0.00784 -0.00441 -0.02552 0.00325 -0.00819 2 2S -0.30777 0.18369 0.71822 0.46915 0.32245 3 2PX -0.31754 0.17094 0.30250 0.08949 0.14677 4 2PY 0.12627 -0.15293 -0.25341 -0.09929 -0.01559 5 2PZ -0.07627 -0.15158 -0.14285 -0.12077 -0.06804 6 3S 0.72949 -0.58280 -1.68116 -0.83864 -0.88671 7 3PX 0.47534 -0.07822 -0.60665 -0.25568 0.04535 8 3PY -0.14054 0.11772 0.53647 0.12276 0.04909 9 3PZ 0.21529 0.28648 0.18175 0.19005 0.15551 10 4XX 0.00195 0.02608 0.06265 0.02619 0.02434 11 4YY -0.05914 0.03309 0.05049 0.06308 0.06951 12 4ZZ 0.01017 -0.03061 -0.04217 -0.00244 -0.06579 13 4XY -0.01566 0.01836 0.01759 0.01548 -0.00934 14 4XZ 0.03250 -0.00538 -0.02945 -0.01340 -0.00655 15 4YZ 0.02460 0.04254 -0.01462 -0.03139 0.05512 16 2 C 1S 0.00204 -0.00315 0.00085 0.01319 -0.00845 17 2S 0.10992 0.19317 -0.16121 0.42279 -0.53135 18 2PX -0.09437 0.00274 -0.04234 -0.01575 -0.02816 19 2PY 0.11628 -0.49014 0.09921 -0.14185 0.27974 20 2PZ -0.05295 0.01786 0.01228 -0.00184 0.07021 21 3S -0.04469 -0.60052 0.88265 -0.71592 1.56446 22 3PX 0.17196 -0.00124 0.01071 -0.15685 -0.05145 23 3PY -0.26155 0.88592 -0.13434 0.31793 0.06662 24 3PZ 0.19335 -0.18277 0.25188 0.01536 -0.43899 25 4XX -0.01136 -0.00646 -0.00067 0.03873 -0.10057 26 4YY -0.01919 -0.00092 -0.00177 -0.00721 0.07062 27 4ZZ 0.04394 0.04578 0.00518 0.04802 -0.04372 28 4XY 0.01195 -0.00815 -0.00627 -0.01180 -0.01015 29 4XZ 0.01455 -0.02074 -0.02868 -0.00695 -0.01999 30 4YZ 0.00270 -0.02495 -0.01363 -0.00126 -0.04308 31 3 C 1S 0.00204 -0.00315 -0.00085 0.01319 -0.00845 32 2S 0.10992 0.19317 0.16119 0.42281 -0.53135 33 2PX -0.09436 0.00274 0.04234 -0.01574 -0.02816 34 2PY -0.11628 0.49014 0.09922 0.14186 -0.27973 35 2PZ -0.05295 0.01784 -0.01228 -0.00184 0.07022 36 3S -0.04469 -0.60047 -0.88267 -0.71602 1.56442 37 3PX 0.17192 -0.00124 -0.01070 -0.15686 -0.05144 38 3PY 0.26155 -0.88591 -0.13432 -0.31795 -0.06663 39 3PZ 0.19335 -0.18265 -0.25187 0.01531 -0.43900 40 4XX -0.01136 -0.00646 0.00067 0.03873 -0.10057 41 4YY -0.01919 -0.00092 0.00176 -0.00721 0.07062 42 4ZZ 0.04394 0.04578 -0.00519 0.04802 -0.04373 43 4XY -0.01195 0.00815 -0.00627 0.01180 0.01015 44 4XZ 0.01455 -0.02074 0.02868 -0.00695 -0.01999 45 4YZ -0.00270 0.02496 -0.01363 0.00125 0.04308 46 4 C 1S 0.00784 -0.00441 0.02552 0.00325 -0.00819 47 2S -0.30778 0.18369 -0.71828 0.46909 0.32241 48 2PX -0.31754 0.17094 -0.30251 0.08947 0.14676 49 2PY -0.12627 0.15292 -0.25341 0.09927 0.01558 50 2PZ -0.07626 -0.15159 0.14286 -0.12076 -0.06802 51 3S 0.72952 -0.58280 1.68127 -0.83851 -0.88662 52 3PX 0.47532 -0.07825 0.60667 -0.25563 0.04536 53 3PY 0.14058 -0.11770 0.53647 -0.12269 -0.04907 54 3PZ 0.21531 0.28648 -0.18176 0.19004 0.15547 55 4XX 0.00195 0.02608 -0.06265 0.02619 0.02434 56 4YY -0.05914 0.03309 -0.05050 0.06308 0.06951 57 4ZZ 0.01018 -0.03061 0.04218 -0.00244 -0.06579 58 4XY 0.01567 -0.01836 0.01759 -0.01548 0.00934 59 4XZ 0.03250 -0.00537 0.02945 -0.01340 -0.00655 60 4YZ -0.02460 -0.04254 -0.01462 0.03139 -0.05513 61 5 H 1S 0.23328 -0.20280 -0.37995 -0.04731 -0.22870 62 2S -0.70622 0.25786 0.99058 0.34101 0.29213 63 6 H 1S 0.22000 -0.10375 -0.52471 -0.20070 -0.16498 64 2S -0.23126 0.38575 1.12854 0.57450 0.42236 65 7 H 1S 0.23329 -0.20279 0.37996 -0.04728 -0.22868 66 2S -0.70622 0.25785 -0.99061 0.34092 0.29210 67 8 H 1S 0.22002 -0.10376 0.52473 -0.20065 -0.16495 68 2S -0.23129 0.38577 -1.12859 0.57440 0.42229 69 9 C 1S 0.00506 -0.00035 -0.00360 0.00123 -0.00532 70 2S 0.22571 0.04150 0.07414 0.49280 -0.08720 71 2PX -0.03047 0.14900 0.03869 -0.19387 0.03189 72 2PY -0.02809 -0.05694 -0.00648 -0.13771 0.16974 73 2PZ -0.08405 0.09583 -0.00299 0.15336 -0.11059 74 3S -0.41705 -0.04773 -0.21016 -0.86031 0.52000 75 3PX -0.01145 -0.22079 -0.18712 0.25890 -0.08922 76 3PY 0.17334 -0.17569 0.22811 0.28535 -0.59375 77 3PZ 0.07725 0.06369 0.37055 -0.39052 0.40311 78 4XX -0.01145 0.02094 0.00444 0.00401 -0.01121 79 4YY 0.01940 0.01685 0.00200 0.03882 0.01919 80 4ZZ 0.02041 -0.02265 -0.00748 0.01200 -0.04071 81 4XY -0.01470 0.01988 0.00084 -0.01546 0.01077 82 4XZ -0.01932 -0.00810 0.00031 0.00603 -0.01327 83 4YZ 0.01695 0.04515 0.00715 0.03933 0.00628 84 10 H 1S 0.02511 -0.23964 -0.08516 -0.06361 -0.16164 85 2S 0.11085 0.14656 0.01291 0.62973 -0.37371 86 11 C 1S 0.00506 -0.00035 0.00360 0.00123 -0.00532 87 2S 0.22572 0.04151 -0.07420 0.49280 -0.08720 88 2PX -0.03048 0.14899 -0.03867 -0.19387 0.03189 89 2PY 0.02809 0.05696 -0.00649 0.13771 -0.16975 90 2PZ -0.08405 0.09583 0.00298 0.15336 -0.11059 91 3S -0.41706 -0.04776 0.21024 -0.86031 0.51998 92 3PX -0.01144 -0.22079 0.18710 0.25892 -0.08921 93 3PY -0.17333 0.17561 0.22811 -0.28530 0.59378 94 3PZ 0.07727 0.06376 -0.37054 -0.39058 0.40308 95 4XX -0.01145 0.02094 -0.00444 0.00401 -0.01121 96 4YY 0.01940 0.01686 -0.00200 0.03881 0.01919 97 4ZZ 0.02041 -0.02265 0.00748 0.01200 -0.04071 98 4XY 0.01470 -0.01988 0.00084 0.01546 -0.01077 99 4XZ -0.01932 -0.00810 -0.00031 0.00603 -0.01327 100 4YZ -0.01695 -0.04515 0.00715 -0.03933 -0.00628 101 12 H 1S 0.02511 -0.23965 0.08517 -0.06360 -0.16163 102 2S 0.11085 0.14658 -0.01296 0.62974 -0.37372 103 13 H 1S 0.00219 -0.27160 -0.06587 -0.01879 0.46260 104 2S -0.08304 0.88336 0.28211 0.48139 -0.81323 105 14 H 1S 0.00219 -0.27160 0.06584 -0.01879 0.46261 106 2S -0.08303 0.88338 -0.28211 0.48137 -0.81324 107 15 C 1S 0.00337 0.00370 -0.00228 0.01306 0.00113 108 2S 0.11190 0.04417 0.15013 0.15000 0.03344 109 2PX -0.11260 -0.10640 -0.01047 0.00163 -0.07628 110 2PY 0.03329 0.09168 0.05358 0.00127 -0.09116 111 2PZ 0.05062 -0.11320 -0.22629 0.19238 0.19706 112 3S -0.00870 -0.31925 -0.44695 0.02951 -0.21090 113 3PX 0.34904 0.00876 0.12965 -0.12789 -0.24421 114 3PY -0.16100 -0.08341 -0.18122 0.05598 0.05512 115 3PZ 0.02075 0.14862 0.81932 -0.36108 -0.41498 116 4XX 0.05089 0.02428 0.01036 0.04061 0.02030 117 4YY -0.01706 -0.00341 0.01080 -0.01365 -0.00198 118 4ZZ 0.00280 -0.00405 -0.00788 0.02849 -0.02390 119 4XY 0.02709 -0.02931 0.00582 -0.02580 -0.07712 120 4XZ -0.04326 0.00231 0.00830 -0.00007 0.01355 121 4YZ 0.04207 -0.03820 0.01412 -0.00569 -0.06524 122 16 H 1S -0.01624 -0.01660 -0.10572 0.13032 0.09369 123 2S 0.13943 0.15150 0.79266 -0.35021 -0.36567 124 17 C 1S 0.00337 0.00370 0.00228 0.01306 0.00113 125 2S 0.11188 0.04417 -0.15015 0.14997 0.03344 126 2PX -0.11260 -0.10639 0.01047 0.00163 -0.07628 127 2PY -0.03329 -0.09168 0.05358 -0.00126 0.09116 128 2PZ 0.05063 -0.11320 0.22627 0.19241 0.19707 129 3S -0.00864 -0.31928 0.44698 0.02959 -0.21094 130 3PX 0.34904 0.00872 -0.12963 -0.12788 -0.24421 131 3PY 0.16098 0.08343 -0.18123 -0.05600 -0.05514 132 3PZ 0.02075 0.14863 -0.81927 -0.36119 -0.41504 133 4XX 0.05089 0.02428 -0.01036 0.04061 0.02030 134 4YY -0.01706 -0.00341 -0.01079 -0.01365 -0.00197 135 4ZZ 0.00280 -0.00405 0.00788 0.02849 -0.02391 136 4XY -0.02710 0.02931 0.00581 0.02580 0.07712 137 4XZ -0.04326 0.00231 -0.00830 -0.00008 0.01355 138 4YZ -0.04207 0.03820 0.01412 0.00569 0.06524 139 18 H 1S -0.01623 -0.01659 0.10570 0.13033 0.09370 140 2S 0.13941 0.15150 -0.79264 -0.35031 -0.36571 141 19 C 1S -0.01345 0.00568 0.00000 -0.00583 0.01323 142 2S -0.86061 -0.66916 -0.00001 0.40260 -0.11030 143 2PX 0.17894 0.32275 0.00001 -0.28981 0.13077 144 2PY 0.00000 0.00000 -0.01680 0.00000 0.00000 145 2PZ -0.27450 -0.17291 0.00001 -0.02949 -0.19978 146 3S 2.26965 1.79119 0.00003 -1.02233 0.58719 147 3PX 0.11431 -0.64290 -0.00007 1.14171 0.26459 148 3PY 0.00000 0.00000 0.04740 0.00000 -0.00001 149 3PZ 0.22730 0.26135 0.00000 -0.06321 0.36423 150 4XX -0.00283 -0.03085 0.00000 0.05462 0.00259 151 4YY -0.04261 -0.06118 -0.00001 0.08545 0.03298 152 4ZZ -0.03015 0.03594 0.00000 -0.08856 -0.00769 153 4XY 0.00000 0.00000 -0.00716 0.00000 0.00000 154 4XZ 0.04353 0.00445 0.00000 0.06020 0.02481 155 4YZ 0.00000 0.00000 0.01407 0.00000 0.00000 156 20 H 1S 0.16753 0.39413 0.00001 -0.36311 0.14786 157 2S -0.81385 -0.93904 -0.00002 0.67427 -0.48732 158 21 H 1S 0.22371 0.15848 -0.00001 0.06250 0.27701 159 2S -0.66232 -0.85814 -0.00004 0.77596 -0.09959 160 22 O 1S 0.00429 0.00052 -0.00022 0.00822 0.00832 161 2S -0.18473 -0.01927 -0.05330 -0.02492 -0.03479 162 2PX 0.13314 0.03337 0.04734 0.11590 0.02099 163 2PY 0.25450 0.02356 0.05335 0.15448 0.17385 164 2PZ -0.15466 0.13838 0.07347 -0.16779 0.06268 165 3S 0.08636 -0.02709 0.09355 -0.12053 -0.08911 166 3PX -0.10417 0.03737 -0.04009 -0.27859 -0.06658 167 3PY -0.47135 -0.07427 -0.06363 -0.28404 -0.27337 168 3PZ 0.04771 -0.17597 0.01120 0.17731 -0.08297 169 4XX -0.04401 -0.00801 -0.01931 -0.00677 -0.01069 170 4YY -0.07523 -0.00389 -0.00923 -0.04383 -0.02296 171 4ZZ -0.07133 -0.01469 -0.02506 0.01894 0.00507 172 4XY 0.05168 0.02186 0.00335 0.01513 -0.00233 173 4XZ 0.00879 -0.00153 0.00779 -0.03174 -0.02073 174 4YZ -0.01848 -0.01676 0.00725 0.03573 0.01023 175 23 O 1S 0.00429 0.00052 0.00022 0.00822 0.00832 176 2S -0.18473 -0.01928 0.05331 -0.02491 -0.03479 177 2PX 0.13314 0.03338 -0.04735 0.11590 0.02099 178 2PY -0.25451 -0.02356 0.05338 -0.15447 -0.17385 179 2PZ -0.15465 0.13839 -0.07345 -0.16780 0.06268 180 3S 0.08637 -0.02707 -0.09354 -0.12056 -0.08912 181 3PX -0.10416 0.03737 0.04012 -0.27859 -0.06659 182 3PY 0.47136 0.07428 -0.06368 0.28403 0.27338 183 3PZ 0.04770 -0.17598 -0.01121 0.17731 -0.08297 184 4XX -0.04401 -0.00801 0.01931 -0.00676 -0.01069 185 4YY -0.07523 -0.00390 0.00924 -0.04382 -0.02296 186 4ZZ -0.07133 -0.01470 0.02505 0.01894 0.00507 187 4XY -0.05168 -0.02186 0.00336 -0.01514 0.00233 188 4XZ 0.00879 -0.00153 -0.00779 -0.03174 -0.02073 189 4YZ 0.01848 0.01676 0.00725 -0.03573 -0.01023 106 107 108 109 110 V V V V V Eigenvalues -- 1.00864 1.07007 1.10732 1.10840 1.14720 1 1 C 1S -0.00217 0.00647 -0.00880 0.00554 0.01133 2 2S 0.14196 0.20199 0.10106 0.26616 0.18058 3 2PX 0.04367 0.00172 0.07635 0.02883 0.07023 4 2PY 0.05380 0.03774 -0.00285 -0.00775 0.00205 5 2PZ -0.10440 -0.14090 -0.03846 -0.05306 0.20752 6 3S -0.53185 -0.54571 -0.10265 -1.03256 -0.54511 7 3PX -0.20836 -0.13116 0.03327 -0.17824 -0.22836 8 3PY -0.87952 -0.64239 -0.21032 -0.39903 0.17621 9 3PZ 0.57423 0.90216 -0.17407 0.13536 -0.50000 10 4XX -0.02084 -0.03401 0.00512 -0.00595 -0.05018 11 4YY -0.00449 0.00305 0.01713 0.00853 0.01109 12 4ZZ 0.03108 0.06033 -0.01717 0.01816 0.06590 13 4XY -0.01776 -0.00165 -0.14196 -0.01112 -0.01345 14 4XZ -0.03115 -0.07026 -0.10659 0.00441 -0.02472 15 4YZ 0.01465 0.01299 0.02244 0.00068 -0.10244 16 2 C 1S -0.00594 0.01627 -0.01149 0.01564 0.00578 17 2S -0.14610 0.18836 -0.28844 0.11425 0.20633 18 2PX 0.04076 0.14628 -0.02077 -0.06542 -0.00184 19 2PY 0.03708 -0.07323 -0.04818 -0.12246 -0.00764 20 2PZ -0.06045 -0.09056 -0.05472 -0.07185 0.08974 21 3S 1.30920 -1.49723 0.90046 -0.55012 -0.58959 22 3PX -1.08369 -0.47882 -0.08077 0.05278 0.09947 23 3PY 0.73392 0.24230 0.62679 0.60162 -0.03969 24 3PZ 0.38459 -0.20670 0.50684 -0.17575 -0.87789 25 4XX -0.01575 0.01436 -0.05643 -0.00617 0.09870 26 4YY 0.03112 0.06604 0.02082 0.08458 0.00951 27 4ZZ 0.00436 -0.05341 -0.00297 -0.02690 -0.08578 28 4XY 0.02552 0.05277 0.13556 -0.01373 -0.02099 29 4XZ 0.06902 0.01464 0.09753 0.01942 0.01903 30 4YZ -0.03212 0.04873 -0.00934 0.02039 0.03845 31 3 C 1S 0.00594 -0.01627 -0.01150 -0.01564 0.00578 32 2S 0.14610 -0.18836 -0.28851 -0.11409 0.20633 33 2PX -0.04076 -0.14628 -0.02073 0.06543 -0.00183 34 2PY 0.03709 -0.07322 0.04811 -0.12248 0.00765 35 2PZ 0.06045 0.09056 -0.05467 0.07188 0.08973 36 3S -1.30922 1.49722 0.90083 0.54964 -0.58965 37 3PX 1.08371 0.47881 -0.08088 -0.05271 0.09952 38 3PY 0.73392 0.24230 -0.62639 0.60199 0.03963 39 3PZ -0.38461 0.20669 0.50689 0.17542 -0.87784 40 4XX 0.01575 -0.01436 -0.05642 0.00620 0.09869 41 4YY -0.03113 -0.06604 0.02077 -0.08459 0.00951 42 4ZZ -0.00436 0.05340 -0.00295 0.02690 -0.08578 43 4XY 0.02552 0.05277 -0.13557 -0.01365 0.02100 44 4XZ -0.06902 -0.01465 0.09753 -0.01948 0.01902 45 4YZ -0.03212 0.04873 0.00935 0.02039 -0.03845 46 4 C 1S 0.00217 -0.00647 -0.00881 -0.00554 0.01134 47 2S -0.14197 -0.20201 0.10087 -0.26622 0.18058 48 2PX -0.04367 -0.00172 0.07632 -0.02888 0.07023 49 2PY 0.05381 0.03774 0.00285 -0.00774 -0.00205 50 2PZ 0.10441 0.14090 -0.03843 0.05308 0.20753 51 3S 0.53186 0.54574 -0.10193 1.03261 -0.54514 52 3PX 0.20835 0.13117 0.03346 0.17823 -0.22837 53 3PY -0.87954 -0.64240 0.21007 -0.39917 -0.17619 54 3PZ -0.57422 -0.90216 -0.17407 -0.13524 -0.50006 55 4XX 0.02084 0.03400 0.00512 0.00595 -0.05017 56 4YY 0.00449 -0.00306 0.01712 -0.00854 0.01109 57 4ZZ -0.03108 -0.06033 -0.01717 -0.01815 0.06589 58 4XY -0.01776 -0.00165 0.14196 -0.01121 0.01345 59 4XZ 0.03115 0.07027 -0.10660 -0.00434 -0.02472 60 4YZ 0.01465 0.01299 -0.02244 0.00069 0.10244 61 5 H 1S -0.13766 -0.16658 -0.12705 0.00499 0.15781 62 2S 0.02643 0.04305 0.13054 0.16387 0.36337 63 6 H 1S 0.05646 0.16530 -0.15995 -0.00465 0.00659 64 2S 0.12382 0.24563 -0.01205 0.19227 -0.18908 65 7 H 1S 0.13767 0.16659 -0.12708 -0.00491 0.15782 66 2S -0.02644 -0.04306 0.13041 -0.16396 0.36338 67 8 H 1S -0.05645 -0.16530 -0.15993 0.00474 0.00658 68 2S -0.12383 -0.24565 -0.01218 -0.19226 -0.18910 69 9 C 1S -0.01006 0.01679 0.00105 0.01685 -0.03374 70 2S -0.00087 0.47138 0.13317 0.79399 -0.66744 71 2PX -0.01902 0.11919 -0.09072 -0.07356 0.02599 72 2PY -0.00319 0.11207 -0.02215 0.15152 0.00829 73 2PZ -0.00734 0.11468 0.08393 0.14989 0.09578 74 3S -0.55899 -2.16951 -0.76867 -3.30571 1.62476 75 3PX 0.01235 -0.06929 0.03543 0.16849 -0.01495 76 3PY -0.00526 -1.27505 0.14876 -1.45910 -0.26742 77 3PZ 0.73686 -1.12899 0.20935 -1.31155 -0.60131 78 4XX 0.01691 0.01829 -0.00350 -0.00010 0.07166 79 4YY -0.00323 -0.01939 0.01469 -0.02260 -0.09231 80 4ZZ -0.04485 0.06746 -0.02126 0.10179 -0.04796 81 4XY 0.00534 0.02096 -0.00918 -0.00266 0.01537 82 4XZ -0.04158 -0.02842 -0.10032 -0.01221 0.00350 83 4YZ 0.00806 -0.04953 -0.01463 -0.05783 -0.00693 84 10 H 1S -0.15708 0.23446 -0.05216 0.30505 -0.03122 85 2S -0.12223 0.30612 0.12355 0.52546 -0.07364 86 11 C 1S 0.01006 -0.01679 0.00103 -0.01685 -0.03374 87 2S 0.00087 -0.47138 0.13264 -0.79405 -0.66743 88 2PX 0.01902 -0.11920 -0.09068 0.07361 0.02599 89 2PY -0.00318 0.11207 0.02225 0.15150 -0.00829 90 2PZ 0.00734 -0.11468 0.08384 -0.14995 0.09578 91 3S 0.55898 2.16951 -0.76647 3.30614 1.62469 92 3PX -0.01235 0.06929 0.03532 -0.16852 -0.01495 93 3PY -0.00529 -1.27503 -0.14968 -1.45896 0.26742 94 3PZ -0.73687 1.12901 0.21016 1.31148 -0.60131 95 4XX -0.01691 -0.01829 -0.00350 0.00010 0.07166 96 4YY 0.00323 0.01939 0.01471 0.02259 -0.09231 97 4ZZ 0.04485 -0.06746 -0.02133 -0.10177 -0.04796 98 4XY 0.00535 0.02096 0.00917 -0.00266 -0.01537 99 4XZ 0.04158 0.02842 -0.10032 0.01227 0.00351 100 4YZ 0.00806 -0.04953 0.01459 -0.05784 0.00693 101 12 H 1S 0.15708 -0.23446 -0.05236 -0.30502 -0.03122 102 2S 0.12223 -0.30612 0.12322 -0.52554 -0.07364 103 13 H 1S -0.13838 -0.13428 0.13271 -0.19051 -0.00325 104 2S 0.03151 -0.09282 -0.00649 -0.12669 0.12279 105 14 H 1S 0.13837 0.13428 0.13283 0.19042 -0.00325 106 2S -0.03150 0.09283 -0.00641 0.12670 0.12277 107 15 C 1S -0.02501 -0.01999 0.01835 -0.01178 0.02121 108 2S -0.51706 -0.29308 0.18462 -0.27834 0.31493 109 2PX -0.12202 0.03553 0.04374 -0.01387 0.05911 110 2PY 0.06418 0.03133 -0.13783 -0.01192 -0.08030 111 2PZ -0.12598 0.14552 -0.02425 0.00622 0.15413 112 3S 2.95959 1.17587 -0.29185 0.95307 -0.13743 113 3PX 0.12810 -0.39928 0.01907 0.12225 -0.71759 114 3PY -0.98233 -0.53196 0.53747 -0.32311 0.11938 115 3PZ 1.62769 -0.71236 -0.35251 0.16599 -0.19818 116 4XX -0.01346 0.00819 0.05663 -0.03816 0.00522 117 4YY -0.01337 -0.00662 0.09896 -0.01083 0.02201 118 4ZZ 0.05442 -0.04697 -0.10314 0.01749 0.06202 119 4XY 0.00494 0.00221 0.11587 -0.00329 -0.10786 120 4XZ -0.07256 0.05901 -0.05860 -0.02824 0.04810 121 4YZ 0.00001 -0.01338 0.01124 0.01287 0.07956 122 16 H 1S 0.27443 -0.11138 -0.16340 0.03785 0.06823 123 2S 0.18061 -0.37456 0.04492 -0.12303 -0.14642 124 17 C 1S 0.02501 0.01999 0.01835 0.01177 0.02121 125 2S 0.51706 0.29310 0.18478 0.27822 0.31494 126 2PX 0.12202 -0.03553 0.04377 0.01384 0.05911 127 2PY 0.06417 0.03133 0.13783 -0.01200 0.08030 128 2PZ 0.12599 -0.14551 -0.02427 -0.00622 0.15415 129 3S -2.95956 -1.17588 -0.29244 -0.95292 -0.13744 130 3PX -0.12811 0.39926 0.01895 -0.12226 -0.71762 131 3PY -0.98235 -0.53195 -0.53782 -0.32278 -0.11929 132 3PZ -1.62766 0.71237 -0.35248 -0.16577 -0.19826 133 4XX 0.01346 -0.00819 0.05664 0.03813 0.00523 134 4YY 0.01337 0.00662 0.09897 0.01077 0.02201 135 4ZZ -0.05441 0.04697 -0.10314 -0.01743 0.06201 136 4XY 0.00494 0.00222 -0.11587 -0.00322 0.10786 137 4XZ 0.07256 -0.05901 -0.05857 0.02828 0.04810 138 4YZ 0.00000 -0.01338 -0.01124 0.01288 -0.07956 139 18 H 1S -0.27443 0.11138 -0.16341 -0.03775 0.06822 140 2S -0.18061 0.37456 0.04500 0.12301 -0.14642 141 19 C 1S 0.00000 0.00000 -0.05578 0.00002 -0.00400 142 2S 0.00001 0.00002 -0.81610 0.00026 -0.09665 143 2PX 0.00000 0.00000 -0.15563 0.00004 0.32559 144 2PY 0.22706 0.04513 0.00001 -0.01595 -0.00001 145 2PZ 0.00000 0.00000 -0.00106 0.00000 -0.05378 146 3S -0.00002 -0.00004 1.19003 -0.00039 0.40967 147 3PX 0.00001 0.00000 0.10551 -0.00003 -0.46580 148 3PY -0.79591 -0.01293 -0.00006 -0.09559 0.00002 149 3PZ -0.00001 0.00000 0.18433 -0.00007 -0.24308 150 4XX 0.00000 0.00000 -0.07500 0.00002 -0.14800 151 4YY 0.00000 0.00000 -0.11457 0.00003 0.05474 152 4ZZ 0.00000 0.00000 -0.01151 0.00001 0.03213 153 4XY 0.01788 0.13413 -0.00003 -0.09625 0.00000 154 4XZ 0.00000 0.00000 0.06999 -0.00002 0.15077 155 4YZ -0.07637 0.08390 -0.00002 -0.05226 0.00000 156 20 H 1S 0.00000 0.00000 -0.09907 0.00003 0.23371 157 2S 0.00001 0.00001 -0.43454 0.00015 -0.22652 158 21 H 1S 0.00000 0.00001 -0.10952 0.00003 0.13728 159 2S 0.00001 0.00001 -0.13591 0.00006 -0.46923 160 22 O 1S -0.00433 0.00000 -0.00847 0.00690 0.02049 161 2S 0.37798 0.10179 -0.06987 0.03304 0.39283 162 2PX -0.24000 0.28742 -0.00028 -0.18452 0.16933 163 2PY -0.30161 -0.12356 -0.27699 0.20862 0.01226 164 2PZ 0.03972 0.24104 -0.24216 -0.29830 -0.22248 165 3S -0.38526 -0.04432 0.08829 -0.07243 -1.03456 166 3PX 0.72949 -0.40828 0.02529 0.30930 -0.29773 167 3PY 0.56234 0.26063 0.52597 -0.32295 -0.07263 168 3PZ -0.02984 -0.43195 0.35824 0.38667 0.49612 169 4XX 0.12154 0.12696 -0.01672 -0.04647 0.18154 170 4YY 0.07067 0.01258 -0.03596 0.06330 0.01743 171 4ZZ 0.16706 -0.04856 0.00893 0.03090 0.13774 172 4XY -0.00211 -0.00325 0.02383 0.02471 -0.07144 173 4XZ -0.06804 0.03793 0.01524 -0.06539 -0.05018 174 4YZ -0.01194 -0.00593 -0.07415 -0.01451 -0.00240 175 23 O 1S 0.00433 0.00000 -0.00847 -0.00690 0.02049 176 2S -0.37798 -0.10178 -0.06993 -0.03301 0.39284 177 2PX 0.23999 -0.28741 -0.00015 0.18450 0.16933 178 2PY -0.30163 -0.12357 0.27708 0.20845 -0.01225 179 2PZ -0.03972 -0.24105 -0.24200 0.29844 -0.22246 180 3S 0.38524 0.04431 0.08847 0.07240 -1.03460 181 3PX -0.72948 0.40827 0.02510 -0.30929 -0.29773 182 3PY 0.56237 0.26065 -0.52609 -0.32263 0.07260 183 3PZ 0.02984 0.43196 0.35804 -0.38687 0.49608 184 4XX -0.12154 -0.12696 -0.01671 0.04648 0.18155 185 4YY -0.07067 -0.01258 -0.03600 -0.06328 0.01742 186 4ZZ -0.16706 0.04856 0.00889 -0.03091 0.13775 187 4XY -0.00211 -0.00324 -0.02382 0.02472 0.07144 188 4XZ 0.06804 -0.03793 0.01528 0.06538 -0.05018 189 4YZ -0.01194 -0.00593 0.07414 -0.01456 0.00240 111 112 113 114 115 V V V V V Eigenvalues -- 1.17860 1.19558 1.21593 1.27200 1.28479 1 1 C 1S 0.01323 0.00020 -0.03913 -0.06101 -0.00498 2 2S 0.10514 -0.14068 -0.48566 -0.97070 -0.24676 3 2PX 0.08314 0.17918 -0.13998 0.11046 0.02423 4 2PY -0.01122 -0.09749 -0.00233 -0.08282 -0.03377 5 2PZ 0.12752 -0.00756 -0.05142 0.08521 -0.09119 6 3S -0.39920 -0.74987 2.46962 2.50215 0.16685 7 3PX -0.50850 0.05056 0.47131 -0.61624 -0.02300 8 3PY 0.45032 0.41145 0.95790 -0.37667 0.11627 9 3PZ -1.17698 -0.16130 0.32639 -0.05759 0.16871 10 4XX 0.07716 -0.03759 -0.06500 -0.08836 -0.02783 11 4YY 0.01062 -0.00843 0.00196 -0.07391 -0.00529 12 4ZZ -0.06632 0.00366 0.00780 -0.00121 -0.00377 13 4XY 0.02670 -0.02878 0.03320 0.03114 0.13958 14 4XZ 0.08420 0.06047 -0.04154 -0.01125 0.13167 15 4YZ -0.04547 0.01743 -0.02600 -0.07513 -0.00406 16 2 C 1S 0.00162 -0.04051 -0.02025 0.01447 -0.02905 17 2S -0.06703 -0.63619 -0.49644 0.11747 -0.46191 18 2PX 0.01656 -0.11060 -0.01323 0.03070 0.00696 19 2PY 0.00442 -0.11514 0.22616 0.02699 0.02373 20 2PZ -0.10417 0.07897 -0.07724 -0.01627 -0.05146 21 3S -0.44227 2.23378 1.46735 -0.56198 1.42129 22 3PX 1.08741 0.35080 -0.66500 -1.03231 -0.03727 23 3PY -0.37947 0.35541 -1.75410 -0.18962 -0.00080 24 3PZ 0.71272 -0.62698 0.37234 0.21628 0.49199 25 4XX 0.01318 -0.05598 0.05947 -0.00669 -0.06865 26 4YY -0.01278 -0.00298 -0.16447 -0.00384 -0.03603 27 4ZZ -0.01803 -0.01254 0.03243 0.02735 0.03556 28 4XY -0.09747 -0.05522 0.04639 0.00506 -0.13417 29 4XZ -0.11063 0.01277 0.06656 0.01380 -0.10366 30 4YZ 0.01409 0.01047 0.05392 -0.01824 -0.02531 31 3 C 1S -0.00162 -0.04051 0.02025 0.01447 -0.02906 32 2S 0.06710 -0.63616 0.49644 0.11746 -0.46196 33 2PX -0.01656 -0.11060 0.01324 0.03070 0.00696 34 2PY 0.00442 0.11516 0.22616 -0.02701 -0.02383 35 2PZ 0.10418 0.07897 0.07723 -0.01627 -0.05145 36 3S 0.44206 2.23372 -1.46735 -0.56188 1.42195 37 3PX -1.08737 0.35078 0.66495 -1.03234 -0.03727 38 3PY -0.37940 -0.35553 -1.75410 0.18967 0.00110 39 3PZ -0.71282 -0.62698 -0.37224 0.21627 0.49198 40 4XX -0.01317 -0.05598 -0.05948 -0.00669 -0.06864 41 4YY 0.01278 -0.00297 0.16447 -0.00384 -0.03606 42 4ZZ 0.01802 -0.01254 -0.03243 0.02735 0.03558 43 4XY -0.09746 0.05522 0.04639 -0.00506 0.13417 44 4XZ 0.11063 0.01277 -0.06656 0.01381 -0.10366 45 4YZ 0.01409 -0.01047 0.05392 0.01824 0.02530 46 4 C 1S -0.01322 0.00020 0.03913 -0.06101 -0.00498 47 2S -0.10509 -0.14065 0.48563 -0.97071 -0.24667 48 2PX -0.08315 0.17918 0.13998 0.11046 0.02422 49 2PY -0.01122 0.09748 -0.00233 0.08281 0.03375 50 2PZ -0.12750 -0.00756 0.05142 0.08521 -0.09118 51 3S 0.39911 -0.75000 -2.46952 2.50220 0.16666 52 3PX 0.50849 0.05055 -0.47130 -0.61622 -0.02304 53 3PY 0.45029 -0.41137 0.95793 0.37665 -0.11641 54 3PZ 1.17697 -0.16126 -0.32639 -0.05758 0.16869 55 4XX -0.07716 -0.03759 0.06500 -0.08836 -0.02783 56 4YY -0.01062 -0.00843 -0.00196 -0.07391 -0.00528 57 4ZZ 0.06633 0.00367 -0.00780 -0.00122 -0.00376 58 4XY 0.02669 0.02878 0.03319 -0.03114 -0.13959 59 4XZ -0.08420 0.06046 0.04155 -0.01125 0.13167 60 4YZ -0.04546 -0.01743 -0.02600 0.07513 0.00407 61 5 H 1S 0.30574 0.03198 -0.23819 -0.17766 0.01433 62 2S 0.34331 0.14753 -0.32168 -0.09318 -0.13717 63 6 H 1S -0.18360 0.03860 -0.08689 -0.21380 0.02065 64 2S -0.08960 0.00991 -0.07101 -0.49550 0.11332 65 7 H 1S -0.30572 0.03197 0.23818 -0.17767 0.01437 66 2S -0.34329 0.14754 0.32165 -0.09319 -0.13710 67 8 H 1S 0.18361 0.03861 0.08689 -0.21380 0.02068 68 2S 0.08961 0.00993 0.07101 -0.49550 0.11338 69 9 C 1S 0.01703 0.01218 0.01251 0.00233 0.02327 70 2S 0.35642 0.20385 0.35149 0.02484 0.41292 71 2PX -0.04333 -0.01259 -0.00464 -0.02647 -0.04961 72 2PY 0.02344 0.02816 0.07405 -0.01432 -0.00245 73 2PZ 0.03984 -0.02042 0.01863 -0.01222 -0.05178 74 3S -1.12241 -0.28936 -0.01540 -0.13077 -1.20578 75 3PX 0.12428 -0.06243 0.04304 0.06187 0.03073 76 3PY 0.20658 -0.22570 1.27314 0.12883 0.26267 77 3PZ -0.47513 0.41951 -0.67381 -0.04863 0.46346 78 4XX -0.01954 -0.03967 -0.02719 0.01690 -0.10366 79 4YY 0.00541 0.04002 0.01349 0.00083 0.07076 80 4ZZ 0.06662 0.02666 0.06332 -0.01325 0.04863 81 4XY -0.02035 -0.00896 0.01109 0.23872 0.04853 82 4XZ 0.09763 -0.02192 -0.06930 -0.10516 0.09513 83 4YZ -0.03474 -0.00224 -0.02244 0.01914 0.01352 84 10 H 1S 0.24287 -0.13015 0.37177 0.05234 0.04572 85 2S 0.33008 -0.12875 0.50256 0.05061 0.03769 86 11 C 1S -0.01703 0.01218 -0.01250 0.00233 0.02327 87 2S -0.35649 0.20385 -0.35147 0.02485 0.41306 88 2PX 0.04334 -0.01259 0.00464 -0.02647 -0.04961 89 2PY 0.02344 -0.02816 0.07405 0.01431 0.00243 90 2PZ -0.03984 -0.02041 -0.01863 -0.01222 -0.05182 91 3S 1.12262 -0.28944 0.01532 -0.13080 -1.20618 92 3PX -0.12429 -0.06242 -0.04303 0.06186 0.03070 93 3PY 0.20662 0.22578 1.27314 -0.12884 -0.26259 94 3PZ 0.47504 0.41950 0.67380 -0.04858 0.46389 95 4XX 0.01955 -0.03967 0.02719 0.01690 -0.10367 96 4YY -0.00542 0.04002 -0.01349 0.00083 0.07077 97 4ZZ -0.06662 0.02665 -0.06332 -0.01325 0.04865 98 4XY -0.02035 0.00896 0.01108 -0.23872 -0.04852 99 4XZ -0.09763 -0.02193 0.06930 -0.10516 0.09513 100 4YZ -0.03475 0.00224 -0.02244 -0.01914 -0.01353 101 12 H 1S -0.24287 -0.13016 -0.37176 0.05233 0.04567 102 2S -0.33008 -0.12875 -0.50255 0.05060 0.03759 103 13 H 1S 0.08364 -0.17819 0.45825 0.03525 -0.14753 104 2S 0.12382 -0.07841 0.72464 -0.03996 -0.19273 105 14 H 1S -0.08364 -0.17822 -0.45825 0.03527 -0.14743 106 2S -0.12381 -0.07845 -0.72465 -0.03993 -0.19253 107 15 C 1S 0.03641 0.00943 0.01692 0.04107 -0.00498 108 2S 0.47945 0.09239 0.21275 0.78248 -0.21264 109 2PX -0.14102 0.06120 -0.01830 0.15650 0.00146 110 2PY 0.12597 0.08512 -0.02740 -0.04913 -0.04159 111 2PZ 0.20535 -0.19383 -0.16831 -0.04308 -0.02818 112 3S -1.62552 -0.85428 -1.17935 -1.62209 0.46177 113 3PX -0.01923 -0.89673 -0.15776 -0.36840 -0.23369 114 3PY -0.47166 -0.42356 1.39811 -0.22108 0.22542 115 3PZ -1.32991 0.29374 1.30403 0.08636 -0.03816 116 4XX 0.12483 0.02583 -0.00403 0.12479 0.03171 117 4YY 0.01105 -0.01258 -0.01445 0.04026 -0.02469 118 4ZZ -0.07206 0.00308 0.05777 -0.03246 -0.02315 119 4XY 0.04180 -0.00606 -0.05520 0.03817 -0.20188 120 4XZ -0.03966 0.02521 -0.00530 0.01050 0.10779 121 4YZ 0.00801 -0.04253 -0.07728 -0.11613 -0.07755 122 16 H 1S -0.09346 0.10287 0.23520 0.13327 -0.02963 123 2S -0.04689 0.35565 0.27768 0.42398 -0.13232 124 17 C 1S -0.03641 0.00942 -0.01692 0.04107 -0.00498 125 2S -0.47946 0.09234 -0.21276 0.78246 -0.21274 126 2PX 0.14102 0.06120 0.01830 0.15650 0.00142 127 2PY 0.12595 -0.08513 -0.02739 0.04913 0.04158 128 2PZ -0.20534 -0.19383 0.16831 -0.04309 -0.02820 129 3S 1.62557 -0.85409 1.17939 -1.62208 0.46186 130 3PX 0.01922 -0.89674 0.15779 -0.36834 -0.23328 131 3PY -0.47159 0.42368 1.39805 0.22107 -0.22543 132 3PZ 1.32995 0.29374 -1.30406 0.08638 -0.03821 133 4XX -0.12484 0.02582 0.00403 0.12478 0.03169 134 4YY -0.01106 -0.01258 0.01444 0.04027 -0.02469 135 4ZZ 0.07208 0.00308 -0.05777 -0.03247 -0.02315 136 4XY 0.04181 0.00606 -0.05519 -0.03817 0.20188 137 4XZ 0.03966 0.02521 0.00530 0.01051 0.10779 138 4YZ 0.00801 0.04253 -0.07728 0.11613 0.07756 139 18 H 1S 0.09348 0.10286 -0.23521 0.13326 -0.02967 140 2S 0.04687 0.35564 -0.27769 0.42398 -0.13236 141 19 C 1S 0.00000 0.05054 0.00000 0.01558 -0.02725 142 2S 0.00004 0.70827 -0.00002 0.32442 -0.49250 143 2PX 0.00002 -0.03080 0.00000 -0.04221 -0.06589 144 2PY 0.13555 0.00000 -0.02087 0.00000 -0.00001 145 2PZ 0.00000 0.07178 0.00000 -0.03781 -0.08350 146 3S -0.00004 -1.99034 0.00003 -1.10884 0.88291 147 3PX -0.00003 -0.43909 0.00002 0.15805 0.29666 148 3PY -0.60369 0.00001 0.03245 -0.00002 -0.00007 149 3PZ -0.00001 -0.64788 0.00002 0.37968 0.17775 150 4XX 0.00000 -0.01914 0.00000 0.04612 -0.11760 151 4YY 0.00001 -0.03226 0.00000 -0.01615 0.11258 152 4ZZ 0.00000 0.15526 -0.00001 -0.02000 -0.08231 153 4XY -0.00107 0.00000 0.01540 -0.00001 -0.00002 154 4XZ 0.00000 -0.07380 0.00001 0.03404 0.24036 155 4YZ -0.00145 0.00000 -0.02473 0.00000 0.00000 156 20 H 1S 0.00001 0.33037 -0.00001 0.04504 -0.11326 157 2S 0.00002 0.53394 -0.00001 0.01244 -0.20981 158 21 H 1S 0.00001 -0.01984 0.00000 0.14223 -0.01469 159 2S -0.00001 0.24224 0.00000 0.26562 -0.00811 160 22 O 1S 0.00711 -0.00426 -0.01278 -0.01587 0.02190 161 2S 0.14351 -0.04253 -0.14419 -0.13053 0.20365 162 2PX -0.18750 -0.14913 0.00230 0.14102 0.02624 163 2PY -0.20676 0.15192 -0.03457 -0.01065 -0.16725 164 2PZ 0.12966 -0.36590 0.03202 0.08751 -0.05877 165 3S -0.92115 0.13925 0.58833 0.65075 -0.86438 166 3PX 0.17147 0.13477 0.18838 -0.25101 -0.16551 167 3PY 0.34206 -0.22913 -0.01673 0.14443 0.20991 168 3PZ -0.36364 0.78026 0.04109 -0.14291 0.08861 169 4XX 0.04384 -0.05871 -0.05252 -0.07987 0.10827 170 4YY -0.00930 0.07309 -0.07298 -0.03761 -0.12313 171 4ZZ 0.09341 -0.06852 -0.00627 -0.03604 0.24222 172 4XY -0.07709 -0.03389 -0.00921 0.05675 -0.09615 173 4XZ 0.08527 -0.00809 0.00495 -0.02490 -0.04989 174 4YZ 0.04483 -0.08679 -0.05110 0.01079 0.01497 175 23 O 1S -0.00711 -0.00426 0.01278 -0.01587 0.02190 176 2S -0.14349 -0.04251 0.14419 -0.13052 0.20373 177 2PX 0.18751 -0.14914 -0.00229 0.14104 0.02630 178 2PY -0.20679 -0.15193 -0.03455 0.01065 0.16726 179 2PZ -0.12963 -0.36591 -0.03200 0.08750 -0.05884 180 3S 0.92112 0.13922 -0.58835 0.65074 -0.86464 181 3PX -0.17148 0.13479 -0.18841 -0.25106 -0.16572 182 3PY 0.34212 0.22915 -0.01677 -0.14444 -0.20993 183 3PZ 0.36360 0.78026 -0.04111 -0.14287 0.08880 184 4XX -0.04383 -0.05870 0.05252 -0.07987 0.10831 185 4YY 0.00931 0.07310 0.07297 -0.03761 -0.12310 186 4ZZ -0.09341 -0.06851 0.00628 -0.03604 0.24222 187 4XY -0.07709 0.03388 -0.00922 -0.05675 0.09615 188 4XZ -0.08527 -0.00810 -0.00495 -0.02490 -0.04990 189 4YZ 0.04482 0.08679 -0.05111 -0.01078 -0.01494 116 117 118 119 120 V V V V V Eigenvalues -- 1.30088 1.38527 1.39304 1.47963 1.49597 1 1 C 1S 0.02377 0.00501 -0.01358 0.03319 0.02097 2 2S 0.45645 0.07536 -0.12432 0.41636 0.39901 3 2PX -0.00562 0.06124 -0.03287 -0.05758 -0.17645 4 2PY 0.05068 -0.02401 -0.00644 0.02066 0.08663 5 2PZ 0.06859 0.03293 0.07263 -0.01348 -0.02669 6 3S -1.34695 -0.57077 0.55660 -1.19787 -0.44822 7 3PX -0.14059 -0.43473 -0.09017 0.12004 0.25131 8 3PY 0.46414 -0.44028 -0.17064 -0.29876 -0.09627 9 3PZ -0.26830 -0.60851 -0.05400 0.24654 0.06870 10 4XX 0.01453 0.05296 0.01690 0.00288 -0.02246 11 4YY 0.02882 -0.01428 -0.00847 0.00385 0.03777 12 4ZZ -0.00931 -0.03483 -0.02884 0.03248 0.02369 13 4XY 0.05363 -0.06961 0.06191 0.00014 0.07602 14 4XZ 0.04365 0.02947 0.04194 -0.03904 -0.01448 15 4YZ -0.02540 -0.00063 0.01588 -0.00041 -0.05416 16 2 C 1S -0.01272 0.00150 0.04481 0.00395 0.01768 17 2S -0.07540 -0.05278 0.77770 0.09497 0.13582 18 2PX -0.00029 -0.00015 -0.15401 0.08514 0.05921 19 2PY 0.33722 -0.11514 -0.01012 0.17433 0.00074 20 2PZ 0.07229 -0.08086 0.01642 -0.00013 -0.00600 21 3S 2.28417 -0.25371 -2.02779 0.31532 -0.69105 22 3PX 0.29552 0.43948 0.14553 -0.05718 0.31790 23 3PY -0.77192 0.76447 0.16262 -0.48599 -0.10080 24 3PZ -0.09283 0.87149 -0.29668 0.18931 0.56970 25 4XX 0.01047 -0.08682 0.01991 0.02484 0.00659 26 4YY -0.05596 0.03880 0.02970 -0.03595 0.00806 27 4ZZ 0.07551 0.03545 0.02246 0.03862 0.00875 28 4XY -0.06072 0.05878 -0.06831 0.08085 -0.08634 29 4XZ -0.03897 0.04692 -0.02000 0.00442 -0.07804 30 4YZ 0.03575 -0.06721 -0.03161 0.05355 -0.08595 31 3 C 1S 0.01271 -0.00151 0.04481 -0.00395 0.01768 32 2S 0.07528 0.05263 0.77772 -0.09502 0.13581 33 2PX 0.00029 0.00017 -0.15401 -0.08515 0.05919 34 2PY 0.33721 -0.11514 0.01011 0.17433 -0.00071 35 2PZ -0.07231 0.08086 0.01644 0.00013 -0.00599 36 3S -2.28380 0.25412 -2.02777 -0.31512 -0.69111 37 3PX -0.29555 -0.43950 0.14547 0.05712 0.31792 38 3PY -0.77191 0.76449 -0.16255 -0.48602 0.10074 39 3PZ 0.09296 -0.87147 -0.29681 -0.18940 0.56963 40 4XX -0.01049 0.08681 0.01993 -0.02484 0.00658 41 4YY 0.05595 -0.03881 0.02970 0.03595 0.00807 42 4ZZ -0.07550 -0.03545 0.02245 -0.03862 0.00874 43 4XY -0.06068 0.05877 0.06832 0.08083 0.08636 44 4XZ 0.03894 -0.04692 -0.02001 -0.00440 -0.07804 45 4YZ 0.03575 -0.06721 0.03160 0.05353 0.08596 46 4 C 1S -0.02377 -0.00501 -0.01358 -0.03319 0.02097 47 2S -0.45654 -0.07535 -0.12433 -0.41641 0.39894 48 2PX 0.00562 -0.06122 -0.03288 0.05761 -0.17644 49 2PY 0.05069 -0.02401 0.00643 0.02067 -0.08663 50 2PZ -0.06862 -0.03294 0.07262 0.01349 -0.02669 51 3S 1.34705 0.57069 0.55667 1.19791 -0.44802 52 3PX 0.14057 0.43472 -0.09011 -0.12007 0.25130 53 3PY 0.46412 -0.44031 0.17058 -0.29878 0.09620 54 3PZ 0.26835 0.60851 -0.05392 -0.24655 0.06867 55 4XX -0.01454 -0.05296 0.01689 -0.00287 -0.02246 56 4YY -0.02883 0.01428 -0.00846 -0.00386 0.03778 57 4ZZ 0.00931 0.03483 -0.02883 -0.03248 0.02368 58 4XY 0.05359 -0.06960 -0.06192 0.00015 -0.07602 59 4XZ -0.04362 -0.02947 0.04193 0.03905 -0.01447 60 4YZ -0.02540 -0.00063 -0.01588 -0.00043 0.05416 61 5 H 1S 0.22525 0.11393 -0.03494 0.08951 0.07315 62 2S 0.36023 0.16350 -0.04919 0.01830 -0.10661 63 6 H 1S 0.13805 -0.13270 -0.03951 0.17109 0.09220 64 2S 0.24674 -0.08934 -0.17041 0.15140 0.11573 65 7 H 1S -0.22525 -0.11392 -0.03495 -0.08952 0.07313 66 2S -0.36028 -0.16348 -0.04921 -0.01828 -0.10661 67 8 H 1S -0.13805 0.13270 -0.03949 -0.17110 0.09217 68 2S -0.24671 0.08936 -0.17040 -0.15142 0.11571 69 9 C 1S 0.02136 -0.00065 -0.01735 0.00938 -0.00416 70 2S 0.52589 -0.01055 -0.07860 0.24814 -0.16573 71 2PX 0.01872 -0.06499 -0.05780 0.00021 -0.00419 72 2PY 0.05907 -0.02072 0.00377 0.02942 -0.05903 73 2PZ -0.16803 0.04957 -0.07359 -0.08442 0.09173 74 3S -1.80401 -0.38574 0.80261 -0.79013 -0.16737 75 3PX -0.12480 0.01846 0.03737 0.00028 -0.07968 76 3PY -0.59239 0.36256 -0.26752 -0.27411 0.36270 77 3PZ 1.74805 0.04617 -0.30660 0.79647 -0.27074 78 4XX -0.02363 0.00226 0.05478 -0.03979 0.07104 79 4YY 0.00629 0.00338 -0.03207 0.00352 -0.04250 80 4ZZ 0.06450 -0.02017 -0.05019 0.04102 -0.00636 81 4XY -0.00913 -0.02403 0.04628 -0.00290 0.20745 82 4XZ 0.03776 -0.01881 -0.04686 -0.00046 0.15473 83 4YZ 0.06329 -0.01031 0.06351 0.03177 -0.03772 84 10 H 1S -0.25156 0.06965 0.00044 -0.10995 0.07995 85 2S -0.46988 0.13286 -0.00444 -0.24172 0.19690 86 11 C 1S -0.02135 0.00065 -0.01735 -0.00937 -0.00416 87 2S -0.52578 0.01057 -0.07859 -0.24811 -0.16576 88 2PX -0.01874 0.06500 -0.05779 -0.00020 -0.00419 89 2PY 0.05907 -0.02072 -0.00378 0.02941 0.05904 90 2PZ 0.16801 -0.04956 -0.07359 0.08441 0.09174 91 3S 1.80370 0.38559 0.80262 0.79015 -0.16727 92 3PX 0.12480 -0.01847 0.03737 -0.00027 -0.07968 93 3PY -0.59250 0.36251 0.26760 -0.27407 -0.36271 94 3PZ -1.74791 -0.04612 -0.30662 -0.79641 -0.27085 95 4XX 0.02360 -0.00227 0.05478 0.03978 0.07105 96 4YY -0.00626 -0.00337 -0.03207 -0.00352 -0.04250 97 4ZZ -0.06449 0.02018 -0.05018 -0.04102 -0.00637 98 4XY -0.00916 -0.02403 -0.04629 -0.00285 -0.20744 99 4XZ -0.03774 0.01881 -0.04685 0.00043 0.15474 100 4YZ 0.06328 -0.01030 -0.06351 0.03176 0.03772 101 12 H 1S 0.25157 -0.06965 0.00043 0.10994 0.07996 102 2S 0.46989 -0.13286 -0.00446 0.24169 0.19693 103 13 H 1S 0.30363 -0.14554 0.26946 0.08540 0.05452 104 2S 0.59832 -0.23860 0.34333 0.27551 -0.00710 105 14 H 1S -0.30367 0.14548 0.26947 -0.08542 0.05450 106 2S -0.59837 0.23853 0.34335 -0.27551 -0.00715 107 15 C 1S -0.02074 0.01678 0.01758 -0.00430 -0.03098 108 2S -0.34516 0.34227 0.34813 -0.19931 -0.36748 109 2PX -0.12801 0.01395 0.11500 0.03264 -0.08235 110 2PY 0.05809 0.01963 -0.07253 -0.01677 0.00288 111 2PZ 0.00524 0.03263 0.02585 0.04076 0.11841 112 3S 0.35061 -1.02808 -0.87697 0.61745 1.46354 113 3PX 1.46469 0.36854 0.38065 -0.68025 0.56422 114 3PY -0.16880 -1.38660 -0.08375 0.13131 0.49624 115 3PZ -0.54153 -0.09711 -0.09717 -0.46766 -0.30449 116 4XX -0.04857 -0.09774 -0.02838 0.05016 0.19660 117 4YY -0.01734 0.02391 0.03861 -0.01561 -0.01152 118 4ZZ -0.01394 0.07224 -0.00067 -0.03211 -0.22732 119 4XY -0.00340 -0.00884 -0.04775 -0.11900 0.07582 120 4XZ 0.00915 0.02768 0.12287 0.05747 0.05240 121 4YZ -0.01332 0.02483 -0.03145 0.05118 -0.17890 122 16 H 1S -0.19821 0.16134 0.07907 -0.11240 -0.22984 123 2S -0.20433 0.33452 0.12410 -0.27637 -0.35015 124 17 C 1S 0.02074 -0.01678 0.01758 0.00431 -0.03098 125 2S 0.34512 -0.34230 0.34806 0.19940 -0.36742 126 2PX 0.12802 -0.01397 0.11499 -0.03263 -0.08235 127 2PY 0.05810 0.01962 0.07253 -0.01677 -0.00289 128 2PZ -0.00525 -0.03264 0.02585 -0.04078 0.11841 129 3S -0.35054 1.02816 -0.87676 -0.61778 1.46334 130 3PX -1.46478 -0.36865 0.38060 0.68017 0.56434 131 3PY -0.16882 -1.38659 0.08358 0.13141 -0.49629 132 3PZ 0.54152 0.09717 -0.09716 0.46770 -0.30439 133 4XX 0.04858 0.09774 -0.02837 -0.05020 0.19659 134 4YY 0.01733 -0.02391 0.03861 0.01561 -0.01151 135 4ZZ 0.01394 -0.07224 -0.00068 0.03216 -0.22732 136 4XY -0.00334 -0.00884 0.04775 -0.11899 -0.07585 137 4XZ -0.00912 -0.02770 0.12286 -0.05748 0.05240 138 4YZ -0.01329 0.02482 0.03145 0.05114 0.17891 139 18 H 1S 0.19821 -0.16134 0.07904 0.11245 -0.22982 140 2S 0.20431 -0.33452 0.12405 0.27644 -0.35010 141 19 C 1S 0.00000 0.00000 -0.05416 0.00000 0.00926 142 2S -0.00005 0.00006 -0.84858 -0.00001 0.13454 143 2PX -0.00001 0.00000 0.00071 0.00000 -0.01846 144 2PY 0.05893 0.27394 0.00002 -0.05522 0.00000 145 2PZ -0.00001 -0.00001 0.01850 -0.00001 0.10833 146 3S 0.00007 -0.00023 3.09696 0.00009 -0.85346 147 3PX 0.00004 0.00002 -0.03606 0.00001 -0.06076 148 3PY 0.37828 1.43282 0.00012 -0.14818 0.00001 149 3PZ 0.00004 0.00007 -0.64374 0.00003 -0.21421 150 4XX -0.00001 0.00001 -0.13665 0.00000 -0.03277 151 4YY 0.00001 0.00000 0.05301 0.00001 -0.07290 152 4ZZ -0.00001 -0.00001 0.07759 -0.00001 0.06995 153 4XY 0.14006 0.10908 0.00001 -0.36381 -0.00004 154 4XZ 0.00003 0.00001 -0.07961 0.00001 -0.13432 155 4YZ 0.04570 -0.21194 -0.00002 -0.38242 -0.00004 156 20 H 1S -0.00001 0.00001 -0.19963 -0.00001 0.10453 157 2S -0.00003 0.00001 -0.27119 -0.00003 0.20089 158 21 H 1S 0.00000 0.00003 -0.33666 -0.00001 0.10677 159 2S 0.00001 0.00004 -0.45441 0.00000 0.08190 160 22 O 1S 0.01927 -0.02307 0.00112 -0.01144 -0.00868 161 2S 0.35298 -0.41474 -0.08521 -0.18949 -0.08157 162 2PX 0.17368 0.26438 -0.38608 -0.00565 0.04514 163 2PY -0.02136 -0.26035 0.08145 -0.05856 -0.04360 164 2PZ -0.22087 -0.27871 -0.02534 0.09748 -0.06431 165 3S -1.12993 0.87789 -0.12467 0.62120 0.32629 166 3PX -0.65707 -1.13758 1.22237 0.13715 -0.19130 167 3PY 0.05144 0.89465 -0.42236 0.07025 0.22918 168 3PZ 0.56992 0.88862 -0.15025 -0.45404 0.31995 169 4XX 0.15434 -0.11570 -0.08084 -0.19629 -0.19267 170 4YY 0.12016 -0.25439 -0.03564 -0.02530 0.13440 171 4ZZ 0.02532 0.03881 0.06116 0.07889 -0.03002 172 4XY -0.02058 0.05961 -0.11082 0.23963 0.05462 173 4XZ -0.04143 0.04269 -0.01636 0.07189 -0.19981 174 4YZ -0.08935 -0.04234 -0.07456 0.21693 -0.16160 175 23 O 1S -0.01926 0.02307 0.00112 0.01144 -0.00868 176 2S -0.35294 0.41476 -0.08513 0.18950 -0.08152 177 2PX -0.17367 -0.26431 -0.38613 0.00564 0.04513 178 2PY -0.02131 -0.26033 -0.08149 -0.05857 0.04358 179 2PZ 0.22086 0.27872 -0.02529 -0.09746 -0.06432 180 3S 1.12975 -0.87791 -0.12485 -0.62121 0.32612 181 3PX 0.65701 1.13738 1.22256 -0.13709 -0.19130 182 3PY 0.05137 0.89458 0.42250 0.07030 -0.22913 183 3PZ -0.56992 -0.88863 -0.15040 0.45396 0.32001 184 4XX -0.15432 0.11573 -0.08082 0.19632 -0.19263 185 4YY -0.12019 0.25439 -0.03559 0.02527 0.13441 186 4ZZ -0.02525 -0.03881 0.06115 -0.07889 -0.03004 187 4XY -0.02055 0.05960 0.11083 0.23964 -0.05456 188 4XZ 0.04142 -0.04269 -0.01637 -0.07185 -0.19982 189 4YZ -0.08936 -0.04236 0.07455 0.21690 0.16165 121 122 123 124 125 V V V V V Eigenvalues -- 1.50325 1.56646 1.61879 1.63617 1.68134 1 1 C 1S -0.03751 0.01806 0.01439 0.04385 -0.00135 2 2S -0.40177 0.26654 0.21518 0.57960 -0.05878 3 2PX -0.06151 0.02318 0.06360 -0.04950 0.02100 4 2PY -0.05474 -0.04799 0.02344 0.07086 -0.04213 5 2PZ 0.02891 0.03288 0.08321 0.04601 -0.03736 6 3S 1.62886 -1.32450 -0.56483 -1.52770 0.00862 7 3PX -0.35365 0.07789 -0.21844 0.42247 0.03657 8 3PY -0.32927 -0.16648 0.21795 0.27589 0.14860 9 3PZ 0.14352 -0.24237 -0.51277 -0.17287 0.21670 10 4XX -0.01129 0.02231 0.27533 -0.08047 -0.10976 11 4YY -0.01628 -0.02045 -0.03650 0.06394 0.00235 12 4ZZ -0.00789 0.00591 -0.22287 0.05102 0.11799 13 4XY 0.05450 -0.09426 0.02231 0.01829 -0.23332 14 4XZ 0.06728 -0.00402 0.06108 -0.04917 -0.14020 15 4YZ 0.03069 0.06058 0.33665 -0.06727 -0.10669 16 2 C 1S 0.02667 -0.01122 -0.02464 -0.07249 -0.01603 17 2S 0.26611 0.07152 -0.25051 -0.81673 -0.07243 18 2PX 0.11770 -0.12489 -0.04298 -0.01027 -0.02963 19 2PY 0.04112 0.02243 0.09549 0.03950 0.08147 20 2PZ -0.01235 0.08288 -0.04896 0.03177 -0.10443 21 3S -1.11936 0.86253 1.01261 3.19378 0.56859 22 3PX -0.84189 0.40380 0.26475 -0.45795 -0.23693 23 3PY -0.38668 0.46366 -0.76095 -0.39291 -0.47670 24 3PZ 0.39165 -0.31558 0.39616 -0.50681 -0.31932 25 4XX -0.04673 -0.06533 -0.14215 0.07922 -0.07857 26 4YY -0.02207 0.00948 -0.07453 -0.05329 -0.01821 27 4ZZ 0.09274 0.05104 0.20240 -0.07146 0.07154 28 4XY 0.01802 0.24654 0.04964 0.06398 0.09702 29 4XZ 0.12625 0.21522 -0.06416 0.09295 0.02101 30 4YZ -0.08596 0.09049 -0.20944 0.06894 0.11639 31 3 C 1S 0.02667 0.01122 -0.02464 -0.07249 -0.01603 32 2S 0.26612 -0.07149 -0.25051 -0.81672 -0.07244 33 2PX 0.11769 0.12489 -0.04299 -0.01027 -0.02962 34 2PY -0.04112 0.02243 -0.09549 -0.03950 -0.08146 35 2PZ -0.01234 -0.08288 -0.04895 0.03177 -0.10442 36 3S -1.11935 -0.86266 1.01265 3.19379 0.56860 37 3PX -0.84190 -0.40382 0.26474 -0.45796 -0.23694 38 3PY 0.38669 0.46367 0.76087 0.39288 0.47666 39 3PZ 0.39162 0.31561 0.39616 -0.50680 -0.31935 40 4XX -0.04673 0.06533 -0.14216 0.07922 -0.07858 41 4YY -0.02207 -0.00948 -0.07451 -0.05329 -0.01821 42 4ZZ 0.09274 -0.05104 0.20239 -0.07146 0.07154 43 4XY -0.01803 0.24654 -0.04963 -0.06397 -0.09700 44 4XZ 0.12626 -0.21523 -0.06417 0.09294 0.02100 45 4YZ 0.08596 0.09050 0.20945 -0.06894 -0.11639 46 4 C 1S -0.03751 -0.01806 0.01439 0.04385 -0.00135 47 2S -0.40178 -0.26656 0.21513 0.57962 -0.05879 48 2PX -0.06151 -0.02318 0.06360 -0.04951 0.02099 49 2PY 0.05474 -0.04799 -0.02344 -0.07086 0.04213 50 2PZ 0.02891 -0.03287 0.08321 0.04600 -0.03737 51 3S 1.62887 1.32459 -0.56470 -1.52777 0.00865 52 3PX -0.35364 -0.07792 -0.21843 0.42250 0.03663 53 3PY 0.32928 -0.16645 -0.21798 -0.27586 -0.14860 54 3PZ 0.14353 0.24237 -0.51273 -0.17282 0.21681 55 4XX -0.01129 -0.02231 0.27533 -0.08047 -0.10976 56 4YY -0.01628 0.02046 -0.03651 0.06394 0.00235 57 4ZZ -0.00789 -0.00591 -0.22286 0.05102 0.11799 58 4XY -0.05450 -0.09427 -0.02231 -0.01829 0.23331 59 4XZ 0.06728 0.00403 0.06109 -0.04917 -0.14020 60 4YZ -0.03069 0.06058 -0.33666 0.06727 0.10670 61 5 H 1S -0.13283 0.09347 0.13044 0.18647 -0.05642 62 2S -0.12768 0.14548 0.30033 0.14922 -0.03818 63 6 H 1S -0.16749 0.02433 -0.03923 0.18678 0.00670 64 2S -0.14893 0.02038 -0.10373 0.03801 0.10951 65 7 H 1S -0.13283 -0.09348 0.13042 0.18647 -0.05645 66 2S -0.12769 -0.14548 0.30031 0.14921 -0.03822 67 8 H 1S -0.16749 -0.02434 -0.03924 0.18679 0.00671 68 2S -0.14892 -0.02039 -0.10373 0.03802 0.10954 69 9 C 1S 0.00208 0.01275 -0.00030 -0.01047 0.00340 70 2S -0.03718 0.26239 -0.30901 -0.18967 -0.01436 71 2PX 0.16393 -0.11120 -0.06549 -0.05486 0.03271 72 2PY -0.04218 -0.00150 -0.11847 -0.06477 0.04159 73 2PZ 0.00322 -0.05788 0.16747 0.17410 -0.03717 74 3S -0.13142 -1.53897 -0.48460 -0.22282 0.17728 75 3PX 0.03947 -0.00545 0.06163 0.13740 -0.00940 76 3PY 0.30016 -1.05192 0.89522 0.39572 -0.04793 77 3PZ -0.21215 0.97348 -0.53310 -0.15237 -0.08298 78 4XX 0.05044 -0.01527 0.07784 -0.02107 -0.12721 79 4YY -0.00907 -0.01384 -0.00995 -0.01823 0.02753 80 4ZZ -0.02808 0.01251 -0.05325 0.02589 0.07010 81 4XY -0.47431 -0.05643 0.08272 -0.03003 -0.00145 82 4XZ 0.02666 -0.26896 -0.05090 -0.15470 0.12330 83 4YZ -0.01631 0.02324 -0.01722 -0.14001 0.14742 84 10 H 1S 0.13298 -0.19770 0.26488 -0.04477 0.09251 85 2S 0.14183 -0.38151 0.43101 0.20569 -0.05067 86 11 C 1S 0.00209 -0.01275 -0.00030 -0.01047 0.00340 87 2S -0.03717 -0.26240 -0.30898 -0.18966 -0.01436 88 2PX 0.16393 0.11121 -0.06549 -0.05486 0.03271 89 2PY 0.04218 -0.00150 0.11848 0.06477 -0.04159 90 2PZ 0.00321 0.05789 0.16747 0.17409 -0.03717 91 3S -0.13148 1.53898 -0.48479 -0.22289 0.17722 92 3PX 0.03946 0.00544 0.06161 0.13739 -0.00942 93 3PY -0.30012 -1.05195 -0.89514 -0.39569 0.04797 94 3PZ -0.21210 -0.97347 -0.53297 -0.15231 -0.08295 95 4XX 0.05044 0.01528 0.07783 -0.02108 -0.12721 96 4YY -0.00907 0.01384 -0.00995 -0.01823 0.02752 97 4ZZ -0.02808 -0.01251 -0.05324 0.02589 0.07011 98 4XY 0.47431 -0.05641 -0.08273 0.03003 0.00144 99 4XZ 0.02664 0.26897 -0.05089 -0.15469 0.12332 100 4YZ 0.01631 0.02324 0.01722 0.14001 -0.14742 101 12 H 1S 0.13297 0.19770 0.26486 -0.04478 0.09250 102 2S 0.14182 0.38151 0.43097 0.20567 -0.05068 103 13 H 1S 0.05361 -0.02693 -0.23620 -0.42403 -0.12858 104 2S -0.06269 -0.11388 -0.38281 -0.37612 -0.23387 105 14 H 1S 0.05361 0.02694 -0.23621 -0.42403 -0.12858 106 2S -0.06269 0.11389 -0.38284 -0.37612 -0.23388 107 15 C 1S 0.00672 0.01073 0.01168 0.06443 0.01538 108 2S 0.11359 0.08026 0.22985 0.71132 0.01519 109 2PX 0.01938 -0.03634 0.12346 -0.12204 0.00627 110 2PY -0.03260 0.03221 0.00378 -0.02923 0.19576 111 2PZ 0.00145 0.07815 0.04429 0.04489 0.04554 112 3S -0.11407 0.07966 -0.20769 -3.11218 -0.61901 113 3PX 0.02640 0.20132 -0.20700 0.52105 -0.18640 114 3PY -0.05648 0.50163 -0.15831 -0.93744 -0.69319 115 3PZ 0.01665 -0.25374 -0.05105 -0.60905 -0.10101 116 4XX 0.14207 0.12338 -0.01610 -0.01045 -0.03833 117 4YY -0.02901 -0.03498 0.03540 0.06823 0.16132 118 4ZZ -0.11268 -0.06435 -0.01087 -0.02634 -0.11950 119 4XY 0.04343 -0.10329 0.11357 0.00188 0.01234 120 4XZ 0.11429 0.06558 -0.04723 0.09796 -0.07207 121 4YZ -0.12724 -0.12951 -0.04473 -0.12668 -0.21736 122 16 H 1S 0.05831 -0.09418 0.03932 0.25292 0.07671 123 2S 0.04732 -0.18897 0.01566 0.19472 0.04686 124 17 C 1S 0.00672 -0.01073 0.01168 0.06443 0.01538 125 2S 0.11359 -0.08027 0.22985 0.71133 0.01521 126 2PX 0.01938 0.03635 0.12346 -0.12204 0.00627 127 2PY 0.03260 0.03222 -0.00378 0.02923 -0.19575 128 2PZ 0.00145 -0.07815 0.04429 0.04489 0.04554 129 3S -0.11407 -0.07959 -0.20764 -3.11217 -0.61903 130 3PX 0.02641 -0.20132 -0.20698 0.52103 -0.18645 131 3PY 0.05644 0.50160 0.15836 0.93744 0.69319 132 3PZ 0.01664 0.25375 -0.05105 -0.60905 -0.10099 133 4XX 0.14207 -0.12337 -0.01610 -0.01045 -0.03834 134 4YY -0.02900 0.03497 0.03540 0.06824 0.16133 135 4ZZ -0.11269 0.06435 -0.01087 -0.02634 -0.11950 136 4XY -0.04342 -0.10329 -0.11357 -0.00188 -0.01235 137 4XZ 0.11430 -0.06558 -0.04722 0.09796 -0.07208 138 4YZ 0.12724 -0.12951 0.04473 0.12667 0.21735 139 18 H 1S 0.05831 0.09418 0.03932 0.25292 0.07672 140 2S 0.04731 0.18897 0.01567 0.19472 0.04688 141 19 C 1S 0.00887 0.00000 -0.01157 -0.03472 -0.04005 142 2S 0.19943 0.00002 -0.07228 -0.28430 -0.53827 143 2PX 0.08695 0.00000 0.10207 -0.03972 0.08951 144 2PY 0.00000 -0.04704 -0.00001 0.00000 0.00000 145 2PZ 0.01503 0.00000 -0.03739 -0.09249 -0.08575 146 3S -0.48620 -0.00012 0.88582 1.36815 2.95268 147 3PX -0.14119 -0.00002 -0.03344 0.51483 0.33994 148 3PY 0.00001 -0.24646 -0.00002 0.00000 -0.00001 149 3PZ -0.03588 0.00002 -0.27886 0.30232 -0.66483 150 4XX -0.07443 0.00000 -0.05961 -0.06022 -0.04928 151 4YY 0.04822 -0.00001 0.12728 0.03822 0.20145 152 4ZZ 0.01570 0.00000 -0.07411 0.02634 -0.14152 153 4XY 0.00000 0.06873 0.00000 0.00000 0.00000 154 4XZ 0.00993 0.00000 0.03386 0.02120 -0.06572 155 4YZ 0.00000 0.17932 0.00000 0.00001 0.00000 156 20 H 1S 0.05920 0.00001 -0.02920 -0.25767 -0.09754 157 2S 0.09371 0.00001 0.04216 -0.30433 -0.14800 158 21 H 1S 0.09142 0.00001 -0.06900 -0.02024 -0.24030 159 2S -0.01957 0.00001 -0.19785 0.10424 -0.35650 160 22 O 1S -0.00064 -0.00689 0.01367 -0.03141 0.03847 161 2S 0.04994 -0.28888 0.24893 -0.36307 0.56542 162 2PX 0.07622 -0.17225 0.00510 -0.06031 -0.04775 163 2PY -0.00701 -0.04873 0.06951 0.06581 0.12615 164 2PZ 0.00867 -0.01234 -0.01682 0.17494 0.01612 165 3S 0.03637 0.41388 -0.71058 1.43790 -1.80095 166 3PX -0.12273 0.48890 0.15984 0.80608 0.44343 167 3PY 0.04708 -0.00933 -0.33702 -0.19138 -0.88168 168 3PZ 0.02360 -0.09502 -0.04426 -0.63837 -0.23272 169 4XX -0.06337 -0.01656 0.11582 -0.22649 0.15225 170 4YY 0.02327 -0.03755 0.05313 -0.15559 0.19470 171 4ZZ 0.06295 -0.12786 0.00085 0.08786 0.04992 172 4XY -0.01332 -0.10828 -0.02827 -0.02413 -0.03286 173 4XZ -0.11436 0.22274 -0.02622 -0.01604 -0.14991 174 4YZ -0.07250 -0.07300 0.06774 -0.07282 0.11665 175 23 O 1S -0.00064 0.00688 0.01367 -0.03141 0.03847 176 2S 0.04994 0.28886 0.24892 -0.36309 0.56541 177 2PX 0.07621 0.17226 0.00510 -0.06031 -0.04775 178 2PY 0.00701 -0.04872 -0.06950 -0.06580 -0.12615 179 2PZ 0.00867 0.01233 -0.01682 0.17494 0.01613 180 3S 0.03635 -0.41379 -0.71055 1.43796 -1.80089 181 3PX -0.12271 -0.48895 0.15983 0.80608 0.44343 182 3PY -0.04707 -0.00939 0.33700 0.19135 0.88166 183 3PZ 0.02359 0.09504 -0.04424 -0.63839 -0.23273 184 4XX -0.06337 0.01655 0.11582 -0.22650 0.15225 185 4YY 0.02328 0.03754 0.05312 -0.15560 0.19469 186 4ZZ 0.06295 0.12786 0.00085 0.08787 0.04992 187 4XY 0.01332 -0.10829 0.02827 0.02413 0.03287 188 4XZ -0.11435 -0.22274 -0.02622 -0.01604 -0.14992 189 4YZ 0.07250 -0.07299 -0.06774 0.07282 -0.11665 126 127 128 129 130 V V V V V Eigenvalues -- 1.70706 1.70786 1.71253 1.74657 1.74988 1 1 C 1S -0.00446 -0.00809 -0.00119 0.00518 -0.04970 2 2S 0.05179 -0.26069 0.12453 0.22303 -0.65745 3 2PX -0.08068 0.15744 0.02043 -0.18729 0.05811 4 2PY 0.06335 -0.00701 0.13258 -0.12368 0.02563 5 2PZ 0.07770 0.10857 0.00772 0.10510 -0.13203 6 3S 0.31567 0.71340 -0.07606 -0.06737 1.72735 7 3PX -0.07923 -0.91980 0.00400 0.19697 0.33351 8 3PY -0.32599 0.31382 -0.09181 0.10015 0.46288 9 3PZ -0.23302 -1.13154 0.14853 -0.08158 0.92983 10 4XX -0.02643 0.14214 0.10606 -0.18057 -0.03614 11 4YY 0.03293 -0.02264 -0.17382 0.25620 0.01636 12 4ZZ -0.02652 -0.11945 0.04404 -0.08003 -0.00920 13 4XY 0.35877 -0.03868 0.02354 -0.16473 0.07963 14 4XZ 0.16147 0.01310 -0.13916 0.09022 0.04734 15 4YZ -0.02032 0.02993 -0.17309 0.06070 0.05130 16 2 C 1S 0.01099 -0.00847 0.00758 0.01561 -0.02476 17 2S 0.15033 -0.16479 0.01048 0.20806 -0.13498 18 2PX -0.09909 -0.08646 -0.08786 0.19876 -0.16731 19 2PY -0.06739 0.01824 0.05247 0.03017 -0.06208 20 2PZ -0.13277 -0.12097 0.10615 -0.11179 0.07721 21 3S -0.58138 -0.15866 -0.15425 -0.82230 1.33985 22 3PX -0.06905 0.16774 0.06262 -0.04318 -0.15691 23 3PY 0.46255 -0.53432 -0.35148 -0.32193 0.94531 24 3PZ 0.40423 0.02891 -0.27672 0.15493 -0.01125 25 4XX -0.10311 0.04796 0.07164 -0.09150 -0.20323 26 4YY 0.07407 -0.04577 -0.07342 -0.01927 0.07463 27 4ZZ 0.03122 -0.00633 0.01709 0.10261 0.10543 28 4XY 0.14376 0.21585 0.21708 -0.14150 -0.01062 29 4XZ -0.04603 0.08054 0.02287 0.17228 -0.17512 30 4YZ 0.17711 -0.09176 -0.18172 0.08518 0.10827 31 3 C 1S 0.01098 0.00849 0.00758 0.01559 0.02477 32 2S 0.15009 0.16508 0.01040 0.20792 0.13509 33 2PX -0.09923 0.08628 -0.08790 0.19863 0.16744 34 2PY 0.06736 0.01832 -0.05248 -0.03014 -0.06211 35 2PZ -0.13296 0.12080 0.10609 -0.11176 -0.07728 36 3S -0.58171 0.15745 -0.15428 -0.82137 -1.34027 37 3PX -0.06879 -0.16780 0.06270 -0.04325 0.15688 38 3PY -0.46169 -0.53487 0.35172 0.32145 0.94554 39 3PZ 0.40430 -0.02835 -0.27673 0.15484 0.01131 40 4XX -0.10302 -0.04810 0.07165 -0.09166 0.20316 41 4YY 0.07399 0.04585 -0.07343 -0.01924 -0.07464 42 4ZZ 0.03120 0.00641 0.01709 0.10273 -0.10536 43 4XY -0.14410 0.21556 -0.21717 0.14148 -0.01053 44 4XZ -0.04589 -0.08060 0.02290 0.17216 0.17524 45 4YZ -0.17698 -0.09196 0.18178 -0.08519 0.10823 46 4 C 1S -0.00448 0.00809 -0.00119 0.00515 0.04971 47 2S 0.05137 0.26082 0.12442 0.22261 0.65761 48 2PX -0.08044 -0.15757 0.02050 -0.18724 -0.05823 49 2PY -0.06334 -0.00715 -0.13257 0.12367 0.02571 50 2PZ 0.07788 -0.10843 0.00777 0.10503 0.13210 51 3S 0.31686 -0.71287 -0.07576 -0.06632 -1.72745 52 3PX -0.08071 0.91965 0.00361 0.19712 -0.33337 53 3PY 0.32549 0.31437 0.09167 -0.10050 0.46280 54 3PZ -0.23489 1.13122 0.14805 -0.08104 -0.92990 55 4XX -0.02622 -0.14215 0.10613 -0.18056 0.03603 56 4YY 0.03290 0.02265 -0.17383 0.25620 -0.01620 57 4ZZ -0.02670 0.11941 0.04397 -0.08006 0.00915 58 4XY -0.35870 -0.03925 -0.02353 0.16469 0.07975 59 4XZ 0.16150 -0.01289 -0.13915 0.09025 -0.04729 60 4YZ 0.02028 0.03002 0.17308 -0.06077 0.05126 61 5 H 1S 0.07335 0.17283 -0.03902 -0.01050 -0.30573 62 2S -0.01035 0.45006 -0.01001 -0.03144 -0.40385 63 6 H 1S -0.04043 -0.23786 0.09388 0.04089 0.01085 64 2S -0.15007 -0.33857 0.03777 -0.04901 0.22869 65 7 H 1S 0.07363 -0.17273 -0.03895 -0.01069 0.30573 66 2S -0.00962 -0.45007 -0.00981 -0.03165 0.40384 67 8 H 1S -0.04083 0.23783 0.09378 0.04090 -0.01082 68 2S -0.15064 0.33834 0.03763 -0.04886 -0.22872 69 9 C 1S 0.00001 -0.01728 0.00495 -0.00035 0.03666 70 2S -0.17396 -0.36709 0.21104 -0.12394 0.44820 71 2PX -0.04041 -0.04515 -0.02800 -0.05802 0.02313 72 2PY 0.07890 0.02630 -0.06079 0.03987 -0.04748 73 2PZ 0.14027 0.08086 -0.18779 -0.01693 -0.02081 74 3S 0.15688 2.02888 -0.13892 0.25805 -3.03290 75 3PX 0.08714 0.16735 0.09109 0.12003 -0.18624 76 3PY -0.23103 1.26631 0.15197 0.00309 -1.47915 77 3PZ 0.01844 -1.29539 0.03574 -0.21243 1.78091 78 4XX -0.07314 0.12100 0.15654 0.01960 -0.14011 79 4YY -0.08303 0.02414 0.09264 -0.04970 -0.02801 80 4ZZ 0.18665 -0.11076 -0.27365 0.03566 0.13801 81 4XY -0.04972 -0.00188 0.01366 0.09417 0.05560 82 4XZ -0.26766 -0.20022 -0.26130 -0.28153 -0.00663 83 4YZ -0.02472 -0.02726 0.07662 0.16051 0.05272 84 10 H 1S -0.15452 0.25182 0.19640 0.11840 -0.28203 85 2S -0.07325 0.49142 0.01643 -0.00465 -0.57031 86 11 C 1S -0.00002 0.01729 0.00494 -0.00033 -0.03666 87 2S -0.17454 0.36691 0.21087 -0.12371 -0.44830 88 2PX -0.04049 0.04507 -0.02802 -0.05801 -0.02316 89 2PY -0.07893 0.02619 0.06077 -0.03987 -0.04749 90 2PZ 0.14039 -0.08073 -0.18775 -0.01692 0.02081 91 3S 0.16010 -2.02866 -0.13799 0.25653 3.03306 92 3PX 0.08740 -0.16716 0.09116 0.11995 0.18631 93 3PY 0.22906 1.26666 -0.15257 -0.00243 -1.47924 94 3PZ 0.01640 1.29538 0.03514 -0.21160 -1.78103 95 4XX -0.07295 -0.12105 0.15660 0.01952 0.14013 96 4YY -0.08299 -0.02424 0.09265 -0.04971 0.02798 97 4ZZ 0.18647 0.11094 -0.27369 0.03573 -0.13800 98 4XY 0.04972 -0.00180 -0.01366 -0.09422 0.05553 99 4XZ -0.26798 0.19965 -0.26138 -0.28155 0.00647 100 4YZ 0.02478 -0.02728 -0.07662 -0.16056 0.05262 101 12 H 1S -0.15413 -0.25196 0.19652 0.11829 0.28211 102 2S -0.07249 -0.49154 0.01667 -0.00489 0.57033 103 13 H 1S 0.11341 0.07920 -0.00926 0.03359 -0.01391 104 2S 0.22460 0.19236 -0.14508 -0.05847 -0.24998 105 14 H 1S 0.11352 -0.07900 -0.00922 0.03360 0.01392 106 2S 0.22490 -0.19206 -0.14499 -0.05858 0.24993 107 15 C 1S -0.00807 -0.01525 -0.02129 -0.02538 0.02431 108 2S -0.16620 -0.18549 -0.44838 -0.44454 0.11053 109 2PX 0.05244 -0.10985 -0.05821 -0.08418 -0.03403 110 2PY 0.13655 0.00497 0.09746 -0.02521 0.02983 111 2PZ 0.00765 0.03583 -0.15268 -0.13188 0.00298 112 3S 0.59049 -0.38277 0.67947 0.90687 -0.27727 113 3PX -0.16823 1.50520 -0.15397 0.32416 0.69427 114 3PY 0.14525 -0.12752 -0.21951 0.04879 0.05880 115 3PZ -0.13107 -0.37927 0.44502 0.27646 0.21425 116 4XX -0.08442 0.02892 0.05873 0.08347 0.06209 117 4YY 0.18366 -0.00033 -0.13209 -0.20826 -0.00949 118 4ZZ -0.07269 -0.08133 0.08271 0.12795 -0.01920 119 4XY -0.09370 0.05185 -0.22871 0.07373 0.19469 120 4XZ -0.12044 0.08857 0.05991 0.08372 0.22622 121 4YZ -0.15506 -0.06057 -0.11487 -0.09053 -0.03646 122 16 H 1S -0.16251 -0.03395 -0.08072 -0.16826 0.10873 123 2S -0.08984 -0.05422 0.13952 0.03692 0.04568 124 17 C 1S -0.00809 0.01523 -0.02130 -0.02537 -0.02432 125 2S -0.16650 0.18497 -0.44846 -0.44452 -0.11079 126 2PX 0.05226 0.10991 -0.05826 -0.08423 0.03398 127 2PY -0.13656 0.00472 -0.09746 0.02520 0.02985 128 2PZ 0.00771 -0.03590 -0.15266 -0.13187 -0.00305 129 3S 0.58991 0.38422 0.67934 0.90680 0.27777 130 3PX -0.16589 -1.50555 -0.15330 0.32486 -0.69408 131 3PY -0.14503 -0.12771 0.21958 -0.04883 0.05879 132 3PZ -0.13167 0.37932 0.44484 0.27654 -0.21412 133 4XX -0.08437 -0.02901 0.05874 0.08349 -0.06202 134 4YY 0.18366 0.00052 -0.13209 -0.20825 0.00935 135 4ZZ -0.07283 0.08128 0.08267 0.12794 0.01928 136 4XY 0.09363 0.05210 0.22869 -0.07385 0.19462 137 4XZ -0.12031 -0.08872 0.05995 0.08389 -0.22618 138 4YZ 0.15515 -0.06027 0.11489 0.09054 -0.03640 139 18 H 1S -0.16256 0.03363 -0.08074 -0.16822 -0.10883 140 2S -0.08992 0.05414 0.13949 0.03692 -0.04566 141 19 C 1S 0.01049 0.00001 0.01608 0.01504 0.00000 142 2S 0.03578 0.00008 0.09698 0.24281 0.00007 143 2PX -0.06195 -0.00005 -0.00173 0.07997 0.00003 144 2PY 0.00002 -0.02679 0.00001 -0.00002 0.09780 145 2PZ 0.04066 0.00004 0.00646 -0.00333 -0.00001 146 3S -0.49488 -0.00060 -0.29991 -0.57377 -0.00012 147 3PX -0.00483 -0.00010 -0.22096 -0.45388 -0.00014 148 3PY 0.00003 -0.03246 0.00001 -0.00005 0.23015 149 3PZ -0.11189 -0.00016 -0.30937 -0.22232 -0.00008 150 4XX 0.07761 0.00008 0.06367 -0.03803 -0.00002 151 4YY -0.06853 -0.00005 0.01514 0.10108 0.00004 152 4ZZ -0.02356 -0.00003 -0.04993 -0.06216 -0.00002 153 4XY 0.00004 -0.05272 0.00001 0.00001 -0.02419 154 4XZ -0.07503 -0.00006 -0.01974 0.10681 0.00004 155 4YZ 0.00005 -0.06105 0.00001 0.00002 -0.09226 156 20 H 1S 0.09306 0.00012 0.13889 0.14550 0.00004 157 2S 0.13000 0.00017 0.20840 0.24481 0.00007 158 21 H 1S 0.00808 -0.00001 -0.07584 -0.04495 -0.00002 159 2S 0.05941 0.00003 -0.07553 -0.14581 -0.00006 160 22 O 1S 0.00331 0.03414 0.01678 0.00132 0.00703 161 2S 0.07212 0.66004 0.11930 -0.00755 0.00682 162 2PX 0.04080 0.09079 -0.02611 -0.00181 -0.06819 163 2PY -0.02275 0.07698 -0.00545 -0.00022 0.02871 164 2PZ -0.06711 -0.06850 -0.03390 -0.00762 -0.09271 165 3S -0.23573 -1.97547 -0.54340 0.06786 -0.24837 166 3PX -0.23900 -0.57313 -0.14785 -0.01303 -0.19066 167 3PY 0.08759 -0.26871 -0.11050 0.05220 0.01585 168 3PZ 0.24411 0.25013 0.15664 0.03399 0.30689 169 4XX 0.04034 0.28005 0.05294 0.00332 0.23787 170 4YY 0.06371 0.16369 0.03219 -0.05253 -0.20330 171 4ZZ -0.05498 -0.01426 0.02797 0.06212 -0.02186 172 4XY 0.03789 0.12657 0.02946 0.01213 -0.04199 173 4XZ -0.01575 -0.07774 -0.05520 0.00043 0.06570 174 4YZ 0.04773 0.22136 0.04296 0.06901 0.21091 175 23 O 1S 0.00337 -0.03413 0.01680 0.00133 -0.00702 176 2S 0.07317 -0.65989 0.11959 -0.00748 -0.00681 177 2PX 0.04095 -0.09074 -0.02607 -0.00186 0.06819 178 2PY 0.02263 0.07703 0.00541 0.00020 0.02871 179 2PZ -0.06722 0.06837 -0.03393 -0.00769 0.09271 180 3S -0.23884 1.97489 -0.54426 0.06746 0.24837 181 3PX -0.23990 0.57263 -0.14809 -0.01317 0.19069 182 3PY -0.08717 -0.26886 0.11062 -0.05218 0.01585 183 3PZ 0.24450 -0.24963 0.15675 0.03421 -0.30689 184 4XX 0.04077 -0.27996 0.05306 0.00350 -0.23786 185 4YY 0.06397 -0.16359 0.03227 -0.05262 0.20327 186 4ZZ -0.05499 0.01419 0.02796 0.06208 0.02190 187 4XY -0.03809 0.12649 -0.02952 -0.01213 -0.04199 188 4XZ -0.01588 0.07770 -0.05523 0.00048 -0.06569 189 4YZ -0.04807 0.22126 -0.04305 -0.06916 0.21086 131 132 133 134 135 V V V V V Eigenvalues -- 1.76173 1.79894 1.83462 1.85149 1.86530 1 1 C 1S 0.00629 -0.00155 0.00670 0.05940 -0.08398 2 2S 0.04336 0.00009 -0.17731 0.46413 -0.74633 3 2PX 0.00464 -0.01015 0.00297 0.03392 0.05443 4 2PY -0.03132 0.02099 -0.13844 -0.02884 0.05326 5 2PZ -0.03676 -0.00567 0.03539 -0.07481 0.05144 6 3S -0.26958 -0.05039 0.12269 -2.30054 2.66943 7 3PX 0.33925 0.15267 -0.07504 0.22110 -0.50487 8 3PY 0.13046 -0.16310 0.20970 -0.40605 0.27081 9 3PZ 0.59756 0.08053 -0.05992 -0.00979 -0.47316 10 4XX 0.12809 -0.10626 -0.10482 0.04011 -0.15625 11 4YY -0.02431 0.03069 0.27076 -0.04989 0.06400 12 4ZZ -0.10551 0.06737 -0.16064 0.03916 0.04673 13 4XY 0.02141 0.17373 -0.07000 -0.10408 0.10703 14 4XZ 0.06295 0.12159 0.06932 -0.14470 0.25104 15 4YZ 0.18304 -0.15718 0.06513 -0.05853 -0.07510 16 2 C 1S -0.01798 -0.01218 -0.03217 -0.01033 -0.00935 17 2S -0.21539 -0.19752 -0.02799 -0.07936 -0.10211 18 2PX -0.04557 0.03658 0.09219 -0.02648 0.00906 19 2PY 0.01515 -0.07411 0.12267 -0.01931 -0.07389 20 2PZ -0.05330 0.16286 0.01244 -0.01920 -0.04249 21 3S 0.47857 0.75895 0.67530 0.42664 0.45784 22 3PX -0.07644 -0.30602 -0.28357 0.68280 -0.51136 23 3PY -0.31508 0.70051 -0.29186 0.35908 1.06895 24 3PZ -0.50624 -0.20065 0.07210 0.01986 0.63777 25 4XX -0.29826 0.01354 -0.00966 0.02809 -0.04952 26 4YY -0.07295 0.06660 0.03399 -0.03392 -0.02102 27 4ZZ 0.35336 -0.04988 -0.06066 -0.00907 0.04803 28 4XY 0.00998 -0.05178 -0.07303 0.13563 -0.17008 29 4XZ -0.08654 0.09209 0.06802 -0.13984 0.10828 30 4YZ -0.34195 -0.13449 -0.07074 0.06417 0.19911 31 3 C 1S 0.01798 -0.01218 -0.03217 0.01034 0.00935 32 2S 0.21538 -0.19753 -0.02799 0.07936 0.10211 33 2PX 0.04561 0.03657 0.09219 0.02647 -0.00907 34 2PY 0.01515 0.07412 -0.12266 -0.01929 -0.07389 35 2PZ 0.05330 0.16285 0.01245 0.01920 0.04249 36 3S -0.47858 0.75900 0.67521 -0.42674 -0.45784 37 3PX 0.07640 -0.30604 -0.28366 -0.68276 0.51137 38 3PY -0.31505 -0.70052 0.29189 0.35904 1.06895 39 3PZ 0.50622 -0.20069 0.07210 -0.01987 -0.63779 40 4XX 0.29825 0.01352 -0.00966 -0.02809 0.04951 41 4YY 0.07293 0.06660 0.03400 0.03392 0.02103 42 4ZZ -0.35333 -0.04986 -0.06066 0.00908 -0.04804 43 4XY 0.01000 0.05179 0.07305 0.13563 -0.17008 44 4XZ 0.08658 0.09208 0.06804 0.13983 -0.10828 45 4YZ -0.34195 0.13451 0.07074 0.06415 0.19912 46 4 C 1S -0.00629 -0.00155 0.00669 -0.05940 0.08398 47 2S -0.04332 0.00008 -0.17742 -0.46409 0.74631 48 2PX -0.00467 -0.01015 0.00298 -0.03393 -0.05442 49 2PY -0.03131 -0.02099 0.13844 -0.02886 0.05327 50 2PZ 0.03678 -0.00568 0.03540 0.07481 -0.05144 51 3S 0.26954 -0.05037 0.12312 2.30051 -2.66941 52 3PX -0.33920 0.15271 -0.07511 -0.22108 0.50484 53 3PY 0.13044 0.16308 -0.20978 -0.40601 0.27080 54 3PZ -0.59755 0.08061 -0.05994 0.00981 0.47315 55 4XX -0.12812 -0.10626 -0.10483 -0.04010 0.15626 56 4YY 0.02435 0.03070 0.27076 0.04984 -0.06399 57 4ZZ 0.10550 0.06736 -0.16064 -0.03912 -0.04675 58 4XY 0.02144 -0.17374 0.07000 -0.10408 0.10702 59 4XZ -0.06294 0.12159 0.06934 0.14468 -0.25103 60 4YZ 0.18305 0.15717 -0.06514 -0.05853 -0.07509 61 5 H 1S -0.14838 -0.04002 0.04197 0.19768 -0.19668 62 2S -0.12972 -0.05739 0.04022 0.04006 0.02398 63 6 H 1S 0.17675 0.03122 0.04674 0.16596 -0.38134 64 2S 0.23787 0.02893 -0.04452 0.23425 -0.30266 65 7 H 1S 0.14838 -0.04004 0.04194 -0.19769 0.19669 66 2S 0.12971 -0.05742 0.04022 -0.04007 -0.02397 67 8 H 1S -0.17674 0.03124 0.04671 -0.16597 0.38135 68 2S -0.23787 0.02895 -0.04457 -0.23424 0.30265 69 9 C 1S -0.00683 -0.00072 0.00417 0.00210 0.02180 70 2S -0.05457 0.10974 0.11942 -0.12141 0.00997 71 2PX -0.00211 -0.01658 -0.04406 0.02711 -0.02050 72 2PY 0.14464 -0.03225 -0.05423 -0.01124 -0.07642 73 2PZ 0.09126 0.04962 -0.00995 0.06872 0.09443 74 3S 1.06583 -0.16173 -0.38753 -0.00975 -1.62559 75 3PX 0.07074 0.02841 0.11467 -0.19736 0.06329 76 3PY 0.79981 -0.19690 0.23042 -0.01871 -0.58367 77 3PZ -0.94018 0.40367 0.09524 -0.12661 0.87909 78 4XX -0.02334 -0.07097 0.00246 -0.01443 -0.05919 79 4YY 0.08248 0.09205 0.09381 -0.01683 -0.06402 80 4ZZ -0.04580 -0.03223 -0.12064 0.03677 0.10343 81 4XY 0.00791 0.01413 0.00624 0.00598 -0.00338 82 4XZ 0.01048 -0.03253 -0.06836 0.28209 -0.06775 83 4YZ 0.11504 -0.26279 -0.09196 -0.01218 -0.01242 84 10 H 1S 0.26442 -0.28793 0.01516 0.00895 -0.14493 85 2S 0.40443 -0.09019 0.07202 0.03295 -0.24282 86 11 C 1S 0.00683 -0.00072 0.00417 -0.00210 -0.02180 87 2S 0.05457 0.10974 0.11944 0.12139 -0.00997 88 2PX 0.00211 -0.01657 -0.04406 -0.02711 0.02050 89 2PY 0.14464 0.03224 0.05423 -0.01125 -0.07642 90 2PZ -0.09127 0.04963 -0.00996 -0.06873 -0.09442 91 3S -1.06582 -0.16170 -0.38757 0.00980 1.62558 92 3PX -0.07071 0.02841 0.11469 0.19734 -0.06329 93 3PY 0.79983 0.19689 -0.23040 -0.01867 -0.58370 94 3PZ 0.94016 0.40363 0.09527 0.12659 -0.87909 95 4XX 0.02335 -0.07097 0.00246 0.01443 0.05920 96 4YY -0.08246 0.09206 0.09382 0.01682 0.06401 97 4ZZ 0.04578 -0.03225 -0.12066 -0.03675 -0.10343 98 4XY 0.00790 -0.01414 -0.00625 0.00597 -0.00337 99 4XZ -0.01052 -0.03253 -0.06841 -0.28209 0.06774 100 4YZ 0.11503 0.26278 0.09195 -0.01221 -0.01242 101 12 H 1S -0.26441 -0.28792 0.01516 -0.00895 0.14493 102 2S -0.40444 -0.09017 0.07200 -0.03296 0.24283 103 13 H 1S 0.08337 0.04058 -0.15604 -0.07672 -0.22361 104 2S 0.15282 0.19418 -0.17886 -0.10004 -0.29832 105 14 H 1S -0.08337 0.04058 -0.15604 0.07675 0.22361 106 2S -0.15283 0.19418 -0.17885 0.10007 0.29832 107 15 C 1S -0.02751 0.00712 0.02269 0.08280 -0.02814 108 2S -0.29790 0.09477 0.13426 0.83860 -0.15488 109 2PX -0.04769 -0.04407 -0.13449 -0.05269 -0.02854 110 2PY -0.07821 -0.12647 0.01880 -0.00366 -0.07621 111 2PZ 0.03639 -0.03905 0.03956 -0.09844 0.10939 112 3S 1.39071 -0.55258 -0.14390 -3.43775 1.23761 113 3PX 0.38136 -0.18052 -0.15764 0.60174 0.89404 114 3PY 0.07879 0.05392 0.04803 0.55553 -0.87513 115 3PZ -0.29465 -0.21661 -0.05656 0.64468 -0.15562 116 4XX -0.13873 0.14457 -0.03311 -0.01372 -0.04920 117 4YY 0.03666 -0.18655 0.15460 -0.04068 0.04147 118 4ZZ 0.10308 0.02030 -0.10514 0.06825 -0.03355 119 4XY -0.05284 0.23402 -0.27667 -0.16851 -0.20857 120 4XZ 0.05470 -0.08035 0.15337 0.29580 0.04808 121 4YZ 0.19037 0.04609 0.12866 -0.04879 0.14053 122 16 H 1S -0.19906 0.00897 0.13518 0.42750 0.00651 123 2S -0.29356 -0.04785 -0.04771 0.52271 -0.09837 124 17 C 1S 0.02751 0.00712 0.02268 -0.08280 0.02814 125 2S 0.29783 0.09474 0.13413 -0.83864 0.15490 126 2PX 0.04767 -0.04407 -0.13449 0.05270 0.02855 127 2PY -0.07819 0.12648 -0.01879 -0.00365 -0.07621 128 2PZ -0.03642 -0.03906 0.03958 0.09844 -0.10939 129 3S -1.39065 -0.55242 -0.14336 3.43782 -1.23762 130 3PX -0.38132 -0.18050 -0.15771 -0.60169 -0.89408 131 3PY 0.07881 -0.05391 -0.04792 0.55551 -0.87513 132 3PZ 0.29469 -0.21661 -0.05672 -0.64469 0.15564 133 4XX 0.13875 0.14456 -0.03311 0.01374 0.04920 134 4YY -0.03670 -0.18655 0.15461 0.04065 -0.04146 135 4ZZ -0.10306 0.02031 -0.10515 -0.06823 0.03354 136 4XY -0.05287 -0.23403 0.27666 -0.16855 -0.20856 137 4XZ -0.05468 -0.08034 0.15332 -0.29581 -0.04808 138 4YZ 0.19037 -0.04610 -0.12868 -0.04877 0.14052 139 18 H 1S 0.19905 0.00896 0.13511 -0.42752 -0.00650 140 2S 0.29357 -0.04787 -0.04781 -0.52271 0.09838 141 19 C 1S 0.00000 -0.05296 -0.03380 0.00000 0.00000 142 2S 0.00000 -0.57890 -0.54021 0.00004 0.00000 143 2PX 0.00001 0.06331 -0.14568 0.00001 0.00000 144 2PY -0.06279 0.00000 0.00000 -0.08429 -0.07352 145 2PZ -0.00001 -0.13304 0.02387 0.00000 0.00000 146 3S 0.00009 2.89237 1.47138 -0.00012 -0.00002 147 3PX -0.00002 0.27042 0.90588 -0.00007 0.00000 148 3PY -0.24217 0.00000 -0.00001 -0.07996 -0.13071 149 3PZ -0.00004 -0.56877 -0.03849 0.00000 0.00000 150 4XX 0.00000 0.01962 0.29552 -0.00002 0.00000 151 4YY 0.00002 0.20672 -0.28606 0.00002 0.00000 152 4ZZ -0.00001 -0.20070 0.02648 0.00000 0.00000 153 4XY 0.03424 0.00000 0.00000 0.08726 0.02869 154 4XZ 0.00001 0.04934 -0.27295 0.00002 0.00000 155 4YZ 0.11081 0.00000 0.00001 0.12906 0.05829 156 20 H 1S 0.00001 -0.04830 -0.23590 0.00002 0.00000 157 2S 0.00001 -0.22938 -0.18413 0.00002 0.00000 158 21 H 1S -0.00002 -0.34164 -0.10864 0.00001 0.00000 159 2S -0.00003 -0.32351 0.18915 -0.00002 0.00000 160 22 O 1S 0.00905 0.03511 0.02334 0.02999 0.01801 161 2S -0.08612 0.45590 0.42527 0.20158 0.23912 162 2PX -0.10479 -0.12220 0.08269 -0.09664 0.03273 163 2PY -0.06528 0.05102 -0.01170 -0.05404 -0.11905 164 2PZ 0.04509 -0.00214 0.01529 -0.04785 -0.03372 165 3S 0.00258 -1.59968 -1.33400 -1.13325 -0.86868 166 3PX 0.27399 0.49030 -0.33381 -0.13471 -0.16580 167 3PY 0.00336 -0.61878 -0.22857 -0.13815 0.15927 168 3PZ -0.14902 -0.17793 -0.03846 0.31695 0.09615 169 4XX -0.02223 0.18023 0.13530 0.07808 -0.01518 170 4YY 0.10861 0.15909 0.23812 0.26602 0.31753 171 4ZZ -0.08784 -0.03346 -0.10247 -0.14952 -0.11862 172 4XY 0.04392 0.09524 0.06589 0.12367 0.21414 173 4XZ 0.08835 -0.04894 -0.02509 0.02445 0.08914 174 4YZ -0.03194 0.16960 -0.06320 -0.01341 -0.04334 175 23 O 1S -0.00905 0.03511 0.02334 -0.02999 -0.01801 176 2S 0.08616 0.45588 0.42524 -0.20164 -0.23912 177 2PX 0.10478 -0.12221 0.08271 0.09663 -0.03273 178 2PY -0.06528 -0.05101 0.01170 -0.05404 -0.11905 179 2PZ -0.04508 -0.00214 0.01529 0.04784 0.03372 180 3S -0.00271 -1.59963 -1.33386 1.13344 0.86867 181 3PX -0.27395 0.49033 -0.33379 0.13475 0.16579 182 3PY 0.00343 0.61876 0.22854 -0.13821 0.15926 183 3PZ 0.14900 -0.17794 -0.03851 -0.31694 -0.09615 184 4XX 0.02225 0.18022 0.13528 -0.07811 0.01519 185 4YY -0.10860 0.15908 0.23810 -0.26605 -0.31753 186 4ZZ 0.08785 -0.03347 -0.10245 0.14954 0.11862 187 4XY 0.04392 -0.09524 -0.06588 0.12367 0.21414 188 4XZ -0.08835 -0.04893 -0.02509 -0.02445 -0.08915 189 4YZ -0.03196 -0.16960 0.06321 -0.01341 -0.04334 136 137 138 139 140 V V V V V Eigenvalues -- 1.87803 1.92831 1.95743 1.95929 1.99932 1 1 C 1S 0.00976 -0.01755 -0.01632 -0.03115 -0.00390 2 2S 0.06796 0.39125 -0.02181 -0.80490 -0.13213 3 2PX 0.00863 -0.05154 0.01883 0.16923 0.07368 4 2PY -0.02824 0.17574 0.06852 0.08952 -0.05719 5 2PZ 0.01955 0.05665 -0.04152 -0.03354 0.00216 6 3S -0.37486 -0.07637 0.30855 2.25730 0.04380 7 3PX -0.01934 0.19708 -0.21861 -0.80094 -0.14923 8 3PY 0.14267 -0.41128 -0.09608 0.28416 0.65114 9 3PZ -0.15988 -0.14467 -0.17147 -0.08013 -0.31680 10 4XX -0.12254 0.01426 0.14260 0.18956 0.06261 11 4YY 0.09518 -0.34415 -0.22383 -0.01105 0.00597 12 4ZZ 0.00682 0.30584 0.06713 -0.13772 -0.05274 13 4XY 0.00324 0.03439 0.00032 0.21379 -0.19939 14 4XZ -0.11045 0.20002 -0.04843 -0.15689 -0.10216 15 4YZ -0.05163 -0.07003 0.29970 -0.07659 0.07434 16 2 C 1S -0.01525 0.01358 0.02073 0.04255 -0.04298 17 2S -0.22213 -0.27493 -0.11196 0.40545 -0.72525 18 2PX -0.08110 0.10886 0.06743 -0.27126 -0.04449 19 2PY -0.02183 -0.11434 -0.03112 0.02597 -0.15205 20 2PZ -0.11927 -0.08285 -0.05009 0.05462 0.03405 21 3S 0.74686 0.16159 -0.23643 -1.46606 2.15046 22 3PX -0.00050 -0.22151 0.01601 0.15069 0.23609 23 3PY 0.00630 0.32778 -0.08760 0.06215 -0.02359 24 3PZ -0.04424 0.03296 0.33851 0.26859 0.08843 25 4XX -0.13874 -0.14006 0.21651 0.20172 -0.14623 26 4YY -0.01146 -0.02670 -0.01419 -0.09132 0.42383 27 4ZZ 0.14706 0.20927 -0.16885 -0.11145 -0.19311 28 4XY -0.00589 0.00355 -0.00162 0.14874 0.11179 29 4XZ -0.14151 0.17449 0.01863 -0.27433 -0.04160 30 4YZ -0.03292 -0.06821 0.23296 -0.00471 0.12837 31 3 C 1S -0.01525 0.01358 0.02085 -0.04250 0.04298 32 2S -0.22215 -0.27493 -0.11088 -0.40574 0.72523 33 2PX -0.08109 0.10884 0.06673 0.27144 0.04449 34 2PY 0.02183 0.11433 0.03105 0.02605 -0.15204 35 2PZ -0.11928 -0.08286 -0.04996 -0.05475 -0.03405 36 3S 0.74696 0.16158 -0.24033 1.46543 -2.15045 37 3PX -0.00049 -0.22148 0.01641 -0.15067 -0.23608 38 3PY -0.00633 -0.32777 0.08750 0.06238 -0.02362 39 3PZ -0.04423 0.03297 0.33919 -0.26770 -0.08846 40 4XX -0.13874 -0.14005 0.21704 -0.20116 0.14623 41 4YY -0.01146 -0.02669 -0.01444 0.09128 -0.42383 42 4ZZ 0.14706 0.20926 -0.16913 0.11102 0.19311 43 4XY 0.00589 -0.00356 0.00123 0.14875 0.11178 44 4XZ -0.14150 0.17447 0.01792 0.27439 0.04160 45 4YZ 0.03292 0.06822 -0.23294 -0.00530 0.12839 46 4 C 1S 0.00976 -0.01755 -0.01639 0.03111 0.00390 47 2S 0.06796 0.39124 -0.02386 0.80485 0.13213 48 2PX 0.00864 -0.05154 0.01926 -0.16918 -0.07367 49 2PY 0.02824 -0.17574 -0.06875 0.08934 -0.05719 50 2PZ 0.01956 0.05665 -0.04161 0.03343 -0.00215 51 3S -0.37491 -0.07636 0.31432 -2.25647 -0.04382 52 3PX -0.01933 0.19706 -0.22067 0.80037 0.14924 53 3PY -0.14266 0.41126 0.09537 0.28442 0.65114 54 3PZ -0.15991 -0.14469 -0.17169 0.07968 0.31678 55 4XX -0.12255 0.01427 0.14309 -0.18919 -0.06262 56 4YY 0.09518 -0.34415 -0.22386 0.01046 -0.00595 57 4ZZ 0.00682 0.30584 0.06678 0.13791 0.05273 58 4XY -0.00323 -0.03439 -0.00087 0.21379 -0.19940 59 4XZ -0.11044 0.20000 -0.04884 0.15678 0.10217 60 4YZ 0.05162 0.07004 -0.29949 -0.07736 0.07435 61 5 H 1S 0.14024 -0.19683 0.06154 0.02570 0.07255 62 2S 0.09353 0.02445 0.05251 -0.01607 0.19830 63 6 H 1S 0.02017 -0.17947 -0.24151 -0.08375 -0.03761 64 2S 0.00174 -0.03289 -0.05476 -0.26038 0.01367 65 7 H 1S 0.14024 -0.19682 0.06161 -0.02555 -0.07254 66 2S 0.09354 0.02446 0.05247 0.01621 -0.19829 67 8 H 1S 0.02016 -0.17946 -0.24172 0.08311 0.03762 68 2S 0.00173 -0.03289 -0.05543 0.26023 -0.01367 69 9 C 1S -0.00387 -0.00709 -0.00388 0.00037 0.01281 70 2S -0.24221 -0.21432 0.12727 0.19005 0.03923 71 2PX 0.00896 -0.04377 -0.01186 0.01168 0.00262 72 2PY -0.00460 -0.02490 0.06395 -0.00460 -0.16138 73 2PZ 0.11957 0.07228 -0.04128 -0.09641 -0.00442 74 3S -0.00831 0.04279 -0.05992 -0.54648 -0.68126 75 3PX 0.00591 0.09284 0.01635 -0.02448 -0.05257 76 3PY 0.22572 0.09579 -0.14275 -0.46921 0.19526 77 3PZ -0.34712 -0.22793 0.11614 0.18803 0.80939 78 4XX -0.03317 -0.15303 -0.07438 0.04403 -0.07324 79 4YY -0.04829 0.04006 -0.10091 -0.01648 -0.04872 80 4ZZ 0.09888 0.09045 0.16176 -0.04848 0.12767 81 4XY -0.09532 0.07374 0.00627 0.13332 0.03275 82 4XZ 0.02764 -0.00785 -0.02451 -0.06144 -0.04085 83 4YZ 0.10588 0.17853 0.01557 0.00262 -0.14132 84 10 H 1S 0.11717 0.09783 -0.07365 -0.02315 -0.17960 85 2S 0.18418 0.09495 -0.07792 -0.12902 -0.09163 86 11 C 1S -0.00387 -0.00710 -0.00388 -0.00038 -0.01281 87 2S -0.24222 -0.21432 0.12774 -0.18972 -0.03924 88 2PX 0.00896 -0.04376 -0.01183 -0.01172 -0.00263 89 2PY 0.00460 0.02490 -0.06395 -0.00476 -0.16137 90 2PZ 0.11958 0.07228 -0.04153 0.09630 0.00443 91 3S -0.00836 0.04280 -0.06119 0.54631 0.68127 92 3PX 0.00591 0.09283 0.01628 0.02453 0.05258 93 3PY -0.22573 -0.09581 0.14391 -0.46885 0.19525 94 3PZ -0.34709 -0.22793 0.11653 -0.18772 -0.80940 95 4XX -0.03317 -0.15303 -0.07426 -0.04422 0.07324 96 4YY -0.04829 0.04006 -0.10095 0.01622 0.04873 97 4ZZ 0.09888 0.09045 0.16163 0.04890 -0.12766 98 4XY 0.09533 -0.07375 -0.00661 0.13331 0.03275 99 4XZ 0.02763 -0.00785 -0.02466 0.06136 0.04084 100 4YZ -0.10588 -0.17853 -0.01557 0.00257 -0.14134 101 12 H 1S 0.11717 0.09782 -0.07369 0.02296 0.17960 102 2S 0.18417 0.09495 -0.07823 0.12882 0.09163 103 13 H 1S -0.07652 0.08244 0.03721 -0.23917 0.54519 104 2S -0.08480 0.06015 -0.12602 -0.09204 0.06960 105 14 H 1S -0.07652 0.08244 0.03659 0.23926 -0.54518 106 2S -0.08481 0.06015 -0.12625 0.09171 -0.06959 107 15 C 1S -0.00023 0.00768 -0.01172 -0.02511 -0.00549 108 2S 0.50243 0.11156 0.19032 -0.67246 -0.12401 109 2PX 0.11926 -0.16505 0.04697 -0.17034 -0.10099 110 2PY -0.24881 -0.03917 -0.12576 -0.03039 -0.08639 111 2PZ 0.08442 0.04286 -0.00003 -0.07472 0.06175 112 3S -0.61425 -0.16032 0.21801 1.86492 0.52170 113 3PX -0.30565 0.06848 0.13845 -0.02300 0.38169 114 3PY 0.27896 0.09433 0.30318 -1.07549 0.46379 115 3PZ -0.36365 -0.12001 0.07899 -0.13500 -0.73974 116 4XX 0.25988 0.03177 0.00949 0.07654 -0.03854 117 4YY -0.34084 -0.01425 -0.23250 -0.01710 -0.00188 118 4ZZ 0.00262 -0.01885 0.17313 -0.02040 0.03911 119 4XY -0.23350 -0.00236 -0.06965 -0.05645 0.05753 120 4XZ -0.23258 0.14377 0.13255 0.04256 0.00452 121 4YZ 0.06362 0.14812 0.04079 0.03824 0.24936 122 16 H 1S 0.01767 0.07873 -0.07664 -0.09263 -0.16722 123 2S -0.10205 -0.06511 0.00484 -0.08786 -0.42407 124 17 C 1S -0.00023 0.00768 -0.01179 0.02508 0.00549 125 2S 0.50245 0.11154 0.18860 0.67295 0.12401 126 2PX 0.11926 -0.16506 0.04653 0.17045 0.10099 127 2PY 0.24881 0.03917 0.12584 -0.03007 -0.08639 128 2PZ 0.08442 0.04285 -0.00023 0.07472 -0.06176 129 3S -0.61431 -0.16026 0.22272 -1.86435 -0.52173 130 3PX -0.30561 0.06848 0.13837 0.02335 -0.38170 131 3PY -0.27898 -0.09431 -0.30041 -1.07627 0.46381 132 3PZ -0.36368 -0.12001 0.07868 0.13524 0.73975 133 4XX 0.25988 0.03177 0.00968 -0.07653 0.03855 134 4YY -0.34084 -0.01426 -0.23254 0.01652 0.00189 135 4ZZ 0.00262 -0.01884 0.17309 0.02084 -0.03913 136 4XY 0.23349 0.00237 0.06981 -0.05626 0.05753 137 4XZ -0.23258 0.14378 0.13266 -0.04220 -0.00452 138 4YZ -0.06362 -0.14813 -0.04086 0.03812 0.24934 139 18 H 1S 0.01767 0.07873 -0.07687 0.09244 0.16724 140 2S -0.10206 -0.06512 0.00463 0.08788 0.42408 141 19 C 1S -0.01669 -0.02004 -0.02850 -0.00004 0.00000 142 2S -0.03316 -0.07715 -0.40483 -0.00053 0.00000 143 2PX 0.02502 0.04922 -0.05895 -0.00008 0.00000 144 2PY 0.00000 0.00000 -0.00004 0.03465 -0.14948 145 2PZ -0.00987 0.01726 -0.03488 -0.00005 0.00000 146 3S 0.32933 0.67276 1.29456 0.00168 -0.00001 147 3PX 0.20882 0.43726 0.25359 0.00035 0.00002 148 3PY 0.00000 0.00000 -0.00009 0.06587 -0.02900 149 3PZ 0.04291 0.18083 -0.56757 -0.00073 0.00002 150 4XX 0.02864 0.02464 0.12670 0.00017 -0.00001 151 4YY -0.07217 -0.19068 0.04913 0.00006 0.00000 152 4ZZ 0.05062 0.16585 -0.15125 -0.00020 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00166 0.18418 154 4XZ -0.08694 -0.07917 -0.16879 -0.00022 -0.00001 155 4YZ 0.00000 0.00000 0.00004 -0.03148 -0.11555 156 20 H 1S -0.12073 -0.31319 0.11129 0.00014 -0.00001 157 2S -0.03177 -0.07347 0.00879 0.00001 0.00000 158 21 H 1S 0.01721 0.04857 -0.19533 -0.00025 0.00001 159 2S 0.05781 0.07560 -0.11079 -0.00014 0.00001 160 22 O 1S 0.02118 0.00879 0.01399 -0.01082 -0.00081 161 2S -0.12019 0.22666 0.23932 -0.21873 0.10314 162 2PX -0.20248 0.05150 0.00796 0.01055 -0.05546 163 2PY -0.06149 0.05236 -0.03936 -0.07993 0.05650 164 2PZ 0.07056 0.05680 -0.01717 -0.01272 0.10099 165 3S -0.06874 -0.53378 -0.86034 0.59391 -0.25412 166 3PX 0.17510 -0.14724 0.07066 0.09426 0.07146 167 3PY 0.01855 -0.17032 -0.16393 0.30300 -0.11584 168 3PZ -0.02815 -0.14535 -0.02047 -0.01034 -0.23298 169 4XX 0.13923 0.09622 -0.11844 -0.18458 -0.08696 170 4YY -0.00447 0.09392 0.13386 0.04622 0.05265 171 4ZZ -0.13091 -0.05429 0.10501 0.02836 0.09080 172 4XY 0.09029 -0.06511 0.19076 -0.00692 0.08435 173 4XZ -0.02753 0.10170 -0.24909 0.03994 -0.08012 174 4YZ -0.06829 -0.11034 0.03374 -0.19559 -0.14716 175 23 O 1S 0.02118 0.00879 0.01396 0.01086 0.00081 176 2S -0.12017 0.22665 0.23875 0.21936 -0.10315 177 2PX -0.20248 0.05150 0.00798 -0.01052 0.05546 178 2PY 0.06149 -0.05236 0.03956 -0.07983 0.05650 179 2PZ 0.07056 0.05681 -0.01721 0.01268 -0.10099 180 3S -0.06881 -0.53375 -0.85881 -0.59617 0.25413 181 3PX 0.17509 -0.14723 0.07090 -0.09410 -0.07148 182 3PY -0.01854 0.17031 0.16315 0.30343 -0.11584 183 3PZ -0.02815 -0.14536 -0.02049 0.01028 0.23296 184 4XX 0.13924 0.09622 -0.11892 0.18428 0.08697 185 4YY -0.00447 0.09392 0.13398 -0.04587 -0.05265 186 4ZZ -0.13091 -0.05429 0.10508 -0.02808 -0.09081 187 4XY -0.09030 0.06511 -0.19074 -0.00741 0.08436 188 4XZ -0.02753 0.10170 -0.24897 -0.04058 0.08011 189 4YZ 0.06828 0.11035 -0.03323 -0.19568 -0.14715 141 142 143 144 145 V V V V V Eigenvalues -- 2.01307 2.02660 2.04321 2.04576 2.05992 1 1 C 1S 0.01134 -0.02240 0.00545 0.00667 -0.02809 2 2S 0.17750 0.21686 0.10414 -0.09874 -0.53828 3 2PX -0.01306 -0.06949 0.02926 0.00667 0.11887 4 2PY 0.01505 0.04443 0.02196 -0.00697 -0.00393 5 2PZ 0.00487 0.02091 -0.01695 -0.00481 -0.08891 6 3S -0.70018 0.13818 -0.42353 0.18857 0.99241 7 3PX 0.18538 0.08717 0.16542 -0.13347 0.07723 8 3PY -0.27397 -0.01383 -0.00732 -0.04445 0.49703 9 3PZ -0.06521 -0.02671 0.00717 -0.01379 0.56431 10 4XX -0.02736 -0.07526 -0.01108 -0.00215 -0.05066 11 4YY -0.00363 -0.21673 -0.01381 0.05627 -0.00790 12 4ZZ 0.01105 0.24164 0.01585 -0.02162 0.09374 13 4XY 0.07803 -0.24197 0.03033 0.05931 -0.10020 14 4XZ 0.06050 0.15579 0.08246 -0.17411 -0.08702 15 4YZ -0.01248 0.12139 -0.06975 -0.01780 -0.17911 16 2 C 1S -0.00071 -0.04255 -0.01734 0.01706 -0.02126 17 2S 0.13048 0.52340 -0.38915 0.00547 -0.29313 18 2PX -0.00241 -0.00872 -0.00565 -0.03797 -0.04894 19 2PY 0.03080 0.21050 -0.06792 -0.03491 -0.04880 20 2PZ -0.01045 0.00308 -0.01182 -0.04301 0.31573 21 3S -0.27538 -0.03614 1.19642 -0.38421 1.69441 22 3PX 0.16256 -0.05604 -0.08975 -0.05621 -0.23651 23 3PY 0.30540 -0.66120 0.48062 0.08101 0.78603 24 3PZ -0.12956 0.03929 -0.02499 0.21251 -0.73244 25 4XX 0.05680 -0.21060 0.01116 0.00232 0.06616 26 4YY -0.16553 0.12684 -0.01235 0.01223 0.14002 27 4ZZ 0.06493 -0.05002 0.05180 0.00839 -0.16770 28 4XY -0.04394 -0.03024 -0.04055 -0.09636 -0.09410 29 4XZ 0.00894 0.04203 0.02763 -0.15598 0.08968 30 4YZ -0.00427 -0.01908 -0.02273 -0.03735 -0.36778 31 3 C 1S 0.00071 -0.04254 -0.01734 0.01707 0.02126 32 2S -0.13050 0.52344 -0.38910 0.00550 0.29314 33 2PX 0.00242 -0.00872 -0.00565 -0.03796 0.04895 34 2PY 0.03081 -0.21051 0.06791 0.03491 -0.04880 35 2PZ 0.01045 0.00306 -0.01187 -0.04301 -0.31573 36 3S 0.27535 -0.03635 1.19616 -0.38427 -1.69460 37 3PX -0.16256 -0.05604 -0.08973 -0.05623 0.23653 38 3PY 0.30537 0.66129 -0.48052 -0.08095 0.78606 39 3PZ 0.12955 0.03936 -0.02486 0.21251 0.73242 40 4XX -0.05679 -0.21061 0.01115 0.00232 -0.06615 41 4YY 0.16552 0.12683 -0.01239 0.01223 -0.14005 42 4ZZ -0.06492 -0.05000 0.05184 0.00839 0.16771 43 4XY -0.04395 0.03024 0.04053 0.09636 -0.09411 44 4XZ -0.00894 0.04202 0.02761 -0.15598 -0.08969 45 4YZ -0.00428 0.01904 0.02267 0.03736 -0.36777 46 4 C 1S -0.01134 -0.02239 0.00545 0.00667 0.02809 47 2S -0.17751 0.21691 0.10421 -0.09873 0.53824 48 2PX 0.01306 -0.06951 0.02925 0.00667 -0.11886 49 2PY 0.01505 -0.04443 -0.02196 0.00697 -0.00392 50 2PZ -0.00488 0.02091 -0.01693 -0.00481 0.08891 51 3S 0.70018 0.13813 -0.42365 0.18858 -0.99236 52 3PX -0.18539 0.08717 0.16540 -0.13347 -0.07726 53 3PY -0.27397 0.01389 0.00740 0.04446 0.49701 54 3PZ 0.06522 -0.02671 0.00708 -0.01378 -0.56434 55 4XX 0.02736 -0.07525 -0.01108 -0.00214 0.05067 56 4YY 0.00365 -0.21674 -0.01381 0.05627 0.00793 57 4ZZ -0.01107 0.24164 0.01584 -0.02162 -0.09376 58 4XY 0.07802 0.24196 -0.03035 -0.05931 -0.10022 59 4XZ -0.06051 0.15580 0.08247 -0.17411 0.08700 60 4YZ -0.01247 -0.12140 0.06973 0.01780 -0.17912 61 5 H 1S 0.02693 -0.16573 -0.04404 0.10599 -0.17961 62 2S -0.01833 -0.00878 0.02963 0.00095 -0.08501 63 6 H 1S 0.03695 -0.20673 0.04560 0.01580 0.01302 64 2S -0.00611 0.02059 0.07658 -0.05546 0.14754 65 7 H 1S -0.02692 -0.16572 -0.04401 0.10598 0.17964 66 2S 0.01832 -0.00879 0.02964 0.00095 0.08501 67 8 H 1S -0.03693 -0.20673 0.04559 0.01580 -0.01301 68 2S 0.00611 0.02058 0.07655 -0.05546 -0.14756 69 9 C 1S -0.00105 -0.01035 0.02490 -0.02086 0.01659 70 2S -0.09432 0.01502 0.07425 -0.22689 0.88874 71 2PX 0.00201 0.01405 0.02769 0.02946 0.02522 72 2PY 0.04114 -0.03962 0.14822 -0.08907 0.01322 73 2PZ 0.03663 0.04815 0.00349 0.02113 -0.31480 74 3S 0.09377 0.07880 -0.45460 0.20460 -3.22795 75 3PX -0.02068 -0.03774 -0.08429 -0.03938 -0.10984 76 3PY -0.18514 0.22210 -0.07739 0.17209 -1.67719 77 3PZ -0.21658 -0.06552 0.10955 -0.17383 1.77350 78 4XX 0.06292 0.02407 0.39231 -0.16688 0.04613 79 4YY -0.00070 -0.02456 -0.26022 0.12616 0.06514 80 4ZZ -0.05462 -0.02855 0.01530 -0.03238 -0.18349 81 4XY -0.01811 0.02918 -0.02662 -0.07791 0.01061 82 4XZ -0.03068 0.05080 0.12806 0.00217 0.06247 83 4YZ 0.04195 -0.33054 0.14645 0.04147 -0.05583 84 10 H 1S 0.04926 -0.16764 0.18459 0.03599 -0.13674 85 2S -0.00146 0.10658 -0.02980 0.04119 -0.60896 86 11 C 1S 0.00106 -0.01035 0.02490 -0.02086 -0.01660 87 2S 0.09432 0.01496 0.07412 -0.22690 -0.88877 88 2PX -0.00201 0.01404 0.02768 0.02946 -0.02522 89 2PY 0.04114 0.03962 -0.14822 0.08907 0.01325 90 2PZ -0.03663 0.04818 0.00354 0.02112 0.31480 91 3S -0.09376 0.07907 -0.45414 0.20468 3.22804 92 3PX 0.02068 -0.03773 -0.08426 -0.03938 0.10985 93 3PY -0.18512 -0.22225 0.07715 -0.17213 -1.67724 94 3PZ 0.21659 -0.06567 0.10929 -0.17386 -1.77348 95 4XX -0.06293 0.02405 0.39230 -0.16689 -0.04620 96 4YY 0.00071 -0.02455 -0.26023 0.12616 -0.06509 97 4ZZ 0.05462 -0.02854 0.01534 -0.03237 0.18349 98 4XY -0.01811 -0.02918 0.02662 0.07791 0.01061 99 4XZ 0.03068 0.05080 0.12805 0.00216 -0.06250 100 4YZ 0.04193 0.33053 -0.14645 -0.04148 -0.05584 101 12 H 1S -0.04926 -0.16763 0.18461 0.03600 0.13674 102 2S 0.00145 0.10663 -0.02971 0.04120 0.60896 103 13 H 1S -0.21785 -0.26462 -0.01331 0.06178 0.09601 104 2S -0.07620 -0.21880 0.08117 0.03380 -0.15792 105 14 H 1S 0.21787 -0.26464 -0.01333 0.06178 -0.09599 106 2S 0.07622 -0.21879 0.08119 0.03382 0.15793 107 15 C 1S -0.01953 -0.01230 0.01390 -0.02021 -0.01882 108 2S 0.07862 0.05209 0.15263 0.31400 0.27995 109 2PX -0.06005 0.05612 -0.07070 -0.14010 0.13465 110 2PY 0.01303 -0.00621 -0.01283 -0.07441 -0.06698 111 2PZ 0.07291 0.01640 0.05202 0.12471 0.13609 112 3S 0.49672 0.16327 -0.63444 0.44653 0.35867 113 3PX -0.19794 -0.05464 -0.11443 0.07743 0.87569 114 3PY -0.22481 -0.08050 -0.03581 0.47247 0.07034 115 3PZ -0.15219 -0.20936 -0.39233 -0.59091 -0.21898 116 4XX -0.04721 -0.03444 0.06793 -0.13821 -0.09354 117 4YY 0.10476 -0.04974 0.11773 -0.12079 0.11235 118 4ZZ -0.05129 0.03834 -0.20658 0.24060 -0.11190 119 4XY -0.08632 -0.19502 -0.02956 0.08146 0.00714 120 4XZ 0.10364 -0.08694 0.05804 0.08025 -0.03680 121 4YZ -0.07073 -0.25796 0.01877 -0.27068 -0.05437 122 16 H 1S -0.06685 -0.18001 0.11746 -0.44834 -0.04909 123 2S -0.04371 -0.08261 -0.12613 -0.28841 -0.06214 124 17 C 1S 0.01953 -0.01230 0.01391 -0.02021 0.01882 125 2S -0.07865 0.05207 0.15257 0.31400 -0.27997 126 2PX 0.06005 0.05612 -0.07072 -0.14009 -0.13464 127 2PY 0.01303 0.00620 0.01282 0.07441 -0.06698 128 2PZ -0.07292 0.01637 0.05199 0.12469 -0.13609 129 3S -0.49673 0.16315 -0.63446 0.44645 -0.35861 130 3PX 0.19795 -0.05473 -0.11455 0.07744 -0.87567 131 3PY -0.22479 0.08050 0.03584 -0.47250 0.07034 132 3PZ 0.15225 -0.20928 -0.39227 -0.59085 0.21904 133 4XX 0.04721 -0.03442 0.06795 -0.13820 0.09353 134 4YY -0.10476 -0.04975 0.11770 -0.12079 -0.11237 135 4ZZ 0.05129 0.03835 -0.20657 0.24059 0.11193 136 4XY -0.08633 0.19501 0.02956 -0.08146 0.00712 137 4XZ -0.10364 -0.08695 0.05805 0.08024 0.03680 138 4YZ -0.07076 0.25797 -0.01879 0.27070 -0.05439 139 18 H 1S 0.06687 -0.17998 0.11747 -0.44832 0.04909 140 2S 0.04374 -0.08257 -0.12611 -0.28839 0.06216 141 19 C 1S 0.00000 0.01052 -0.01294 -0.03856 0.00000 142 2S 0.00000 0.16574 -0.01882 -0.02926 -0.00002 143 2PX 0.00000 0.00913 -0.05125 0.09564 0.00000 144 2PY -0.28863 -0.00002 -0.00001 -0.00001 -0.09009 145 2PZ 0.00000 -0.00833 -0.10200 -0.06808 0.00001 146 3S -0.00001 -0.62310 0.26560 0.96740 0.00003 147 3PX 0.00002 -0.30883 -0.54020 -0.02883 0.00006 148 3PY 0.22622 0.00001 0.00000 0.00000 -0.05037 149 3PZ 0.00001 -0.02248 -0.55843 -0.10316 0.00003 150 4XX -0.00001 0.08976 0.45674 0.10111 -0.00004 151 4YY 0.00001 -0.11279 -0.22914 -0.38263 0.00003 152 4ZZ 0.00000 0.02663 -0.20205 0.29455 0.00001 153 4XY 0.57606 0.00003 0.00001 0.00001 -0.01650 154 4XZ -0.00001 0.00148 0.14236 0.14864 -0.00002 155 4YZ -0.43851 -0.00002 -0.00002 -0.00001 -0.07775 156 20 H 1S 0.00000 0.10731 0.28732 -0.30144 -0.00002 157 2S 0.00000 0.05125 0.12695 -0.03733 -0.00001 158 21 H 1S 0.00002 -0.05145 -0.54449 -0.26833 0.00004 159 2S 0.00000 -0.01947 -0.17376 -0.11685 0.00001 160 22 O 1S -0.02504 -0.00006 -0.00536 -0.00189 0.01154 161 2S 0.13270 -0.13142 0.01121 0.46505 0.14805 162 2PX -0.20531 -0.05535 -0.11760 0.04651 -0.04342 163 2PY 0.26793 -0.01660 0.03669 0.10249 -0.02018 164 2PZ 0.15660 -0.03581 -0.07016 -0.04470 -0.03759 165 3S 0.19671 0.35688 0.11626 -0.84027 -0.64796 166 3PX 0.33378 0.02919 0.33422 -0.04048 -0.09271 167 3PY -0.21657 0.13541 -0.02136 -0.17506 -0.02907 168 3PZ -0.24488 0.20124 0.27839 0.18180 0.12774 169 4XX 0.08759 0.06072 -0.06261 -0.05230 0.10080 170 4YY -0.21130 -0.09789 -0.06406 0.10256 0.09687 171 4ZZ 0.12079 0.01492 0.12263 0.12713 -0.10998 172 4XY 0.13024 0.04329 0.22438 0.11492 0.10061 173 4XZ 0.01890 0.10210 0.14756 0.23360 0.21626 174 4YZ -0.12115 0.06259 0.23522 0.00938 0.01593 175 23 O 1S 0.02504 -0.00006 -0.00536 -0.00189 -0.01153 176 2S -0.13271 -0.13145 0.01118 0.46505 -0.14803 177 2PX 0.20532 -0.05533 -0.11758 0.04651 0.04344 178 2PY 0.26793 0.01662 -0.03668 -0.10248 -0.02017 179 2PZ -0.15659 -0.03583 -0.07016 -0.04471 0.03761 180 3S -0.19670 0.35694 0.11637 -0.84029 0.64788 181 3PX -0.33379 0.02917 0.33423 -0.04049 0.09266 182 3PY -0.21656 -0.13543 0.02134 0.17507 -0.02906 183 3PZ 0.24485 0.20126 0.27839 0.18182 -0.12781 184 4XX -0.08759 0.06071 -0.06263 -0.05229 -0.10080 185 4YY 0.21131 -0.09789 -0.06407 0.10257 -0.09685 186 4ZZ -0.12079 0.01492 0.12264 0.12712 0.10997 187 4XY 0.13025 -0.04326 -0.22436 -0.11491 0.10064 188 4XZ -0.01893 0.10208 0.14753 0.23360 -0.21630 189 4YZ -0.12114 -0.06261 -0.23523 -0.00939 0.01596 146 147 148 149 150 V V V V V Eigenvalues -- 2.11050 2.11796 2.13719 2.21859 2.22234 1 1 C 1S 0.01036 0.01216 -0.00759 0.00152 0.01475 2 2S 0.00306 0.17774 -0.09088 0.49311 0.05439 3 2PX -0.01743 -0.05663 0.01573 -0.16862 0.07279 4 2PY -0.02806 0.00285 -0.01635 0.02349 0.02456 5 2PZ -0.08481 -0.06719 -0.03578 0.11321 -0.05552 6 3S -0.32614 -0.54354 0.09373 -0.02463 -0.51917 7 3PX -0.06696 0.45993 -0.02536 -0.06805 0.29493 8 3PY 0.05430 -0.21552 0.05791 -0.02967 -0.07232 9 3PZ -0.39684 0.83906 0.12591 -0.42608 -0.07729 10 4XX -0.41152 0.25567 0.10881 -0.22910 -0.09226 11 4YY 0.10359 0.02096 -0.01660 0.12445 0.03498 12 4ZZ 0.32752 -0.28189 -0.10431 0.01586 0.08846 13 4XY 0.26361 0.11408 -0.02519 -0.01339 0.03233 14 4XZ -0.17287 0.13625 0.07254 0.00268 0.20422 15 4YZ 0.36718 0.44315 0.02918 -0.10118 -0.02430 16 2 C 1S -0.01531 0.00303 -0.01015 -0.01145 -0.06368 17 2S -0.03513 -0.10824 -0.04529 0.64203 -0.59507 18 2PX -0.02663 0.10872 -0.00121 -0.07292 -0.00550 19 2PY 0.00310 -0.05790 0.02053 0.21841 -0.03921 20 2PZ 0.01697 0.05520 0.04158 -0.23653 -0.05050 21 3S 0.42292 0.17585 0.37333 -0.67909 2.57108 22 3PX 0.24447 -0.03515 0.02836 -0.63989 -0.35752 23 3PY 0.27655 0.25478 -0.01483 -1.40456 1.03433 24 3PZ 0.02906 0.36003 0.13649 0.28921 0.31003 25 4XX 0.03965 0.02737 0.09300 -0.13921 0.08101 26 4YY -0.00941 0.13407 0.02691 0.18169 0.07693 27 4ZZ -0.03021 -0.12485 -0.13390 -0.16605 -0.09771 28 4XY 0.15180 -0.15247 0.08953 -0.23739 -0.08452 29 4XZ 0.15924 -0.07826 0.06302 -0.12309 -0.00511 30 4YZ 0.04292 0.00112 0.13315 -0.04118 0.02542 31 3 C 1S -0.01531 -0.00302 -0.01016 0.01146 -0.06368 32 2S -0.03508 0.10827 -0.04530 -0.64192 -0.59521 33 2PX -0.02666 -0.10871 -0.00121 0.07293 -0.00549 34 2PY -0.00312 -0.05790 -0.02052 0.21841 0.03925 35 2PZ 0.01695 -0.05521 0.04157 0.23653 -0.05046 36 3S 0.42282 -0.17605 0.37334 0.67860 2.57126 37 3PX 0.24450 0.03509 0.02837 0.63995 -0.35739 38 3PY -0.27641 0.25487 0.01482 -1.40437 -1.03461 39 3PZ 0.02896 -0.36005 0.13648 -0.28924 0.30998 40 4XX 0.03963 -0.02739 0.09300 0.13921 0.08103 41 4YY -0.00943 -0.13406 0.02689 -0.18171 0.07689 42 4ZZ -0.03018 0.12487 -0.13388 0.16607 -0.09767 43 4XY -0.15184 -0.15244 -0.08954 -0.23741 0.08447 44 4XZ 0.15926 0.07822 0.06302 0.12310 -0.00509 45 4YZ -0.04291 0.00114 -0.13316 -0.04117 -0.02543 46 4 C 1S 0.01036 -0.01217 -0.00759 -0.00152 0.01475 47 2S 0.00302 -0.17774 -0.09087 -0.49312 0.05430 48 2PX -0.01742 0.05663 0.01573 0.16861 0.07282 49 2PY 0.02806 0.00285 0.01635 0.02349 -0.02455 50 2PZ -0.08479 0.06721 -0.03577 -0.11320 -0.05554 51 3S -0.32602 0.54364 0.09368 0.02472 -0.51920 52 3PX -0.06705 -0.45992 -0.02537 0.06799 0.29494 53 3PY -0.05437 -0.21551 -0.05790 -0.02968 0.07230 54 3PZ -0.39708 -0.83896 0.12586 0.42610 -0.07724 55 4XX -0.41159 -0.25556 0.10880 0.22912 -0.09222 56 4YY 0.10357 -0.02097 -0.01660 -0.12446 0.03496 57 4ZZ 0.32761 0.28178 -0.10430 -0.01586 0.08847 58 4XY -0.26358 0.11416 0.02519 -0.01339 -0.03233 59 4XZ -0.17292 -0.13622 0.07254 -0.00272 0.20422 60 4YZ -0.36706 0.44325 -0.02916 -0.10119 0.02428 61 5 H 1S 0.44518 -0.12627 -0.06922 0.12581 -0.06058 62 2S 0.04359 -0.28356 -0.03624 0.11442 0.01438 63 6 H 1S -0.40777 0.23001 0.04021 -0.04112 -0.00071 64 2S 0.00723 0.29537 0.07591 -0.15303 0.04136 65 7 H 1S 0.44522 0.12615 -0.06921 -0.12580 -0.06061 66 2S 0.04366 0.28355 -0.03623 -0.11443 0.01437 67 8 H 1S -0.40783 -0.22990 0.04020 0.04111 -0.00071 68 2S 0.00715 -0.29538 0.07590 0.15303 0.04139 69 9 C 1S 0.00043 0.00822 0.02806 -0.03444 0.03306 70 2S -0.04917 0.09857 0.50533 -0.53995 0.40633 71 2PX -0.02929 0.03688 -0.03156 -0.00119 -0.04459 72 2PY -0.03612 -0.07930 0.17355 0.03240 0.13511 73 2PZ -0.05141 -0.03777 -0.08956 0.06084 -0.03829 74 3S -0.09184 -0.75013 -0.56719 3.55313 -1.33972 75 3PX -0.02424 -0.14101 0.03229 0.32964 0.05849 76 3PY 0.04668 -0.12671 -0.28906 2.07968 0.00568 77 3PZ 0.17950 0.49623 0.43404 -1.63628 0.64184 78 4XX 0.06588 0.02387 0.22941 0.20914 0.38728 79 4YY 0.13430 -0.03887 -0.24027 0.05240 -0.13739 80 4ZZ -0.23957 0.01077 0.05659 -0.16708 -0.23206 81 4XY 0.06527 0.03107 0.03682 0.17539 -0.04623 82 4XZ 0.13164 -0.05827 0.00217 -0.19034 0.04804 83 4YZ 0.07448 -0.08924 -0.03791 -0.09127 0.14207 84 10 H 1S 0.12286 -0.07789 -0.03154 0.20530 0.24521 85 2S -0.12708 -0.09841 -0.14475 0.64709 -0.14386 86 11 C 1S 0.00042 -0.00822 0.02806 0.03444 0.03306 87 2S -0.04920 -0.09859 0.50529 0.53986 0.40642 88 2PX -0.02930 -0.03687 -0.03157 0.00120 -0.04459 89 2PY 0.03610 -0.07930 -0.17356 0.03243 -0.13510 90 2PZ -0.05141 0.03779 -0.08954 -0.06084 -0.03830 91 3S -0.09154 0.75021 -0.56712 -3.55287 -1.34040 92 3PX -0.02420 0.14102 0.03230 -0.32965 0.05843 93 3PY -0.04676 -0.12673 0.28905 2.07972 -0.00526 94 3PZ 0.17933 -0.49631 0.43398 1.63611 0.64215 95 4XX 0.06588 -0.02391 0.22941 -0.20922 0.38724 96 4YY 0.13431 0.03885 -0.24027 -0.05237 -0.13741 97 4ZZ -0.23958 -0.01071 0.05659 0.16713 -0.23203 98 4XY -0.06525 0.03108 -0.03682 0.17539 0.04626 99 4XZ 0.13166 0.05824 0.00217 0.19033 0.04807 100 4YZ -0.07452 -0.08921 0.03791 -0.09124 -0.14209 101 12 H 1S 0.12288 0.07785 -0.03154 -0.20535 0.24518 102 2S -0.12704 0.09845 -0.14473 -0.64707 -0.14399 103 13 H 1S 0.01689 0.05178 -0.05954 0.35292 -0.10795 104 2S 0.11965 -0.09305 -0.06685 0.34131 0.19392 105 14 H 1S 0.01690 -0.05178 -0.05955 -0.35290 -0.10801 106 2S 0.11969 0.09302 -0.06685 -0.34135 0.19384 107 15 C 1S 0.00990 0.03605 -0.01736 -0.03804 0.02489 108 2S -0.16998 0.42338 -0.26627 -0.59756 0.54401 109 2PX -0.01815 0.13058 0.05643 -0.08572 -0.16517 110 2PY 0.02815 -0.01807 0.06159 -0.09787 -0.12451 111 2PZ -0.04649 -0.04848 -0.07575 -0.19750 0.01018 112 3S 0.03718 -1.47531 0.35884 1.60437 -1.23673 113 3PX -0.16912 -0.54984 -0.18737 -0.47529 -0.06650 114 3PY -0.07471 -0.03600 -0.19532 -0.28927 0.22075 115 3PZ 0.09042 0.60443 0.33356 2.02500 -0.77331 116 4XX 0.07659 0.16014 0.10527 0.08888 -0.19292 117 4YY 0.04114 -0.01513 -0.06940 0.05008 -0.06444 118 4ZZ -0.04180 -0.19400 -0.05362 -0.09043 0.21233 119 4XY -0.00978 -0.07234 -0.00054 0.06949 0.04834 120 4XZ -0.02554 -0.06712 -0.04666 0.15745 -0.16761 121 4YZ -0.01484 -0.21381 -0.06840 0.08250 -0.15681 122 16 H 1S 0.07064 0.34018 0.02477 0.33409 -0.25236 123 2S -0.00984 0.32744 0.11931 0.53949 -0.08677 124 17 C 1S 0.00989 -0.03605 -0.01736 0.03803 0.02490 125 2S -0.17010 -0.42333 -0.26628 0.59745 0.54413 126 2PX -0.01819 -0.13057 0.05642 0.08575 -0.16516 127 2PY -0.02815 -0.01806 -0.06159 -0.09788 0.12449 128 2PZ -0.04648 0.04850 -0.07575 0.19750 0.01022 129 3S 0.03752 1.47533 0.35887 -1.60413 -1.23701 130 3PX -0.16900 0.54990 -0.18736 0.47532 -0.06637 131 3PY 0.07468 -0.03605 0.19531 -0.28928 -0.22083 132 3PZ 0.09026 -0.60446 0.33351 -2.02484 -0.77374 133 4XX 0.07655 -0.16018 0.10526 -0.08884 -0.19294 134 4YY 0.04114 0.01511 -0.06940 -0.05007 -0.06444 135 4ZZ -0.04175 0.19403 -0.05361 0.09039 0.21234 136 4XY 0.00976 -0.07234 0.00054 0.06950 -0.04833 137 4XZ -0.02552 0.06713 -0.04665 -0.15742 -0.16764 138 4YZ 0.01478 -0.21381 0.06839 0.08247 0.15684 139 18 H 1S 0.07055 -0.34021 0.02476 -0.33405 -0.25244 140 2S -0.00993 -0.32744 0.11929 -0.53947 -0.08690 141 19 C 1S 0.00890 0.00000 -0.00595 0.00000 -0.03960 142 2S 0.15212 -0.00002 0.07775 0.00005 -0.59056 143 2PX 0.03244 0.00000 0.05493 0.00001 -0.09405 144 2PY -0.00001 -0.05113 -0.00001 0.01763 0.00000 145 2PZ 0.00287 0.00000 -0.00971 0.00000 -0.01128 146 3S -0.32543 0.00004 0.49068 -0.00013 1.47554 147 3PX -0.24406 0.00002 0.17177 -0.00012 1.35692 148 3PY 0.00000 0.03446 0.00001 -0.03257 0.00000 149 3PZ 0.05168 -0.00003 0.67736 -0.00001 0.15515 150 4XX -0.00951 0.00000 -0.10966 0.00003 -0.31695 151 4YY -0.02652 0.00001 -0.18357 -0.00002 0.24891 152 4ZZ 0.03017 -0.00001 0.36175 -0.00001 0.07736 153 4XY -0.00001 -0.08065 0.00000 0.00085 0.00001 154 4XZ 0.11401 -0.00003 0.56752 0.00004 -0.44814 155 4YZ -0.00002 -0.15717 -0.00001 -0.01158 0.00001 156 20 H 1S -0.00632 0.00002 -0.59196 0.00003 -0.29284 157 2S 0.04662 0.00000 -0.14305 0.00002 -0.21783 158 21 H 1S -0.02827 0.00001 -0.07794 -0.00004 0.41705 159 2S -0.04515 0.00000 0.12340 -0.00002 0.28082 160 22 O 1S -0.00059 -0.00272 -0.00261 -0.01358 0.01205 161 2S -0.04360 0.16967 0.31339 -0.26641 0.10661 162 2PX -0.04823 0.09363 -0.05668 -0.04035 0.11600 163 2PY 0.02768 0.01234 0.11459 -0.01964 -0.08230 164 2PZ 0.00371 -0.03057 0.14533 -0.04027 -0.03261 165 3S 0.10274 -0.18100 -0.64675 1.16049 -0.48864 166 3PX 0.03674 -0.19144 -0.07752 0.46750 -0.01633 167 3PY -0.01343 0.01038 -0.23266 0.15980 -0.14228 168 3PZ 0.05291 0.07202 -0.32599 0.14067 -0.15262 169 4XX 0.05387 -0.04730 0.14434 0.04617 0.02931 170 4YY -0.02726 0.14116 0.13406 -0.02946 0.07602 171 4ZZ -0.04244 -0.03511 -0.21168 -0.12665 -0.05600 172 4XY -0.03044 0.03641 -0.05297 0.02336 -0.06752 173 4XZ 0.07458 0.07506 -0.02786 0.21874 0.05509 174 4YZ 0.01277 -0.11537 -0.21864 -0.01331 0.00987 175 23 O 1S -0.00059 0.00272 -0.00261 0.01357 0.01205 176 2S -0.04365 -0.16966 0.31337 0.26639 0.10666 177 2PX -0.04826 -0.09361 -0.05668 0.04033 0.11601 178 2PY -0.02768 0.01235 -0.11458 -0.01965 0.08230 179 2PZ 0.00372 0.03056 0.14533 0.04027 -0.03260 180 3S 0.10281 0.18097 -0.64674 -1.16041 -0.48889 181 3PX 0.03680 0.19143 -0.07751 -0.46750 -0.01642 182 3PY 0.01344 0.01037 0.23265 0.15978 0.14231 183 3PZ 0.05289 -0.07201 -0.32599 -0.14063 -0.15266 184 4XX 0.05388 0.04727 0.14433 -0.04618 0.02931 185 4YY -0.02730 -0.14116 0.13405 0.02945 0.07603 186 4ZZ -0.04243 0.03515 -0.21167 0.12666 -0.05598 187 4XY 0.03045 0.03639 0.05298 0.02335 0.06753 188 4XZ 0.07456 -0.07508 -0.02787 -0.21875 0.05504 189 4YZ -0.01281 -0.11538 0.21863 -0.01331 -0.00986 151 152 153 154 155 V V V V V Eigenvalues -- 2.24537 2.25094 2.28206 2.28517 2.31064 1 1 C 1S 0.00675 -0.01728 0.01963 0.00115 -0.00447 2 2S 0.15933 -0.38492 -0.01332 0.21802 -0.12789 3 2PX -0.02635 0.05488 0.06189 0.01675 -0.05123 4 2PY 0.05192 -0.05206 -0.01991 0.09215 -0.02798 5 2PZ -0.01213 0.02783 -0.00888 0.01539 -0.02049 6 3S -0.38248 1.20863 -0.39162 -0.17581 0.76094 7 3PX -0.09339 -0.54414 0.21785 0.12583 -0.01933 8 3PY -0.30802 0.31142 0.05630 -0.14418 0.07914 9 3PZ 0.34589 -0.35832 -0.13275 -0.14099 0.10489 10 4XX 0.03447 0.02253 0.00084 -0.06658 0.00474 11 4YY 0.04598 -0.07199 0.14114 -0.15364 -0.04816 12 4ZZ -0.11987 0.13162 -0.08870 0.18420 0.08747 13 4XY -0.08055 -0.25241 -0.05148 -0.08735 0.23858 14 4XZ -0.30852 -0.02916 0.35951 0.09629 0.08209 15 4YZ -0.07660 0.00184 -0.05264 0.05027 0.21706 16 2 C 1S 0.02521 0.00961 -0.01976 -0.02649 0.00804 17 2S -0.25056 0.09897 0.03898 -0.15200 0.46874 18 2PX 0.00926 -0.04536 0.05027 0.04904 -0.05243 19 2PY -0.10346 -0.00137 0.04119 0.01284 0.13518 20 2PZ -0.02557 -0.14503 -0.04586 -0.06234 0.02095 21 3S -0.10469 -0.60870 0.22194 0.80695 -0.51036 22 3PX -0.34339 -0.02029 0.46847 -0.40425 -0.12385 23 3PY 0.27025 -0.31646 0.18346 0.31073 -0.75549 24 3PZ 0.07830 0.17771 0.07093 0.08225 0.29236 25 4XX 0.07402 -0.14215 -0.03012 0.11297 0.02259 26 4YY -0.11163 0.00007 0.00898 0.03027 0.08892 27 4ZZ 0.11860 0.12863 0.01891 -0.11927 -0.18541 28 4XY -0.16238 0.06658 0.32585 -0.35494 0.13276 29 4XZ -0.09903 0.03965 0.06061 -0.25708 0.11159 30 4YZ 0.01217 -0.00196 0.05261 0.07893 -0.03158 31 3 C 1S -0.02521 -0.00961 -0.01975 -0.02649 -0.00804 32 2S 0.25057 -0.09897 0.03899 -0.15198 -0.46873 33 2PX -0.00926 0.04536 0.05027 0.04904 0.05243 34 2PY -0.10346 -0.00137 -0.04119 -0.01284 0.13517 35 2PZ 0.02557 0.14502 -0.04587 -0.06234 -0.02095 36 3S 0.10465 0.60873 0.22184 0.80692 0.51029 37 3PX 0.34341 0.02030 0.46844 -0.40426 0.12385 38 3PY 0.27025 -0.31647 -0.18343 -0.31070 -0.75547 39 3PZ -0.07831 -0.17771 0.07094 0.08227 -0.29235 40 4XX -0.07402 0.14215 -0.03012 0.11297 -0.02260 41 4YY 0.11164 -0.00007 0.00897 0.03027 -0.08892 42 4ZZ -0.11859 -0.12863 0.01892 -0.11927 0.18541 43 4XY -0.16238 0.06657 -0.32583 0.35493 0.13276 44 4XZ 0.09903 -0.03965 0.06062 -0.25708 -0.11159 45 4YZ 0.01216 -0.00197 -0.05261 -0.07893 -0.03157 46 4 C 1S -0.00675 0.01729 0.01962 0.00115 0.00447 47 2S -0.15932 0.38491 -0.01335 0.21802 0.12789 48 2PX 0.02635 -0.05488 0.06189 0.01675 0.05122 49 2PY 0.05192 -0.05206 0.01991 -0.09215 -0.02798 50 2PZ 0.01213 -0.02783 -0.00888 0.01540 0.02050 51 3S 0.38247 -1.20865 -0.39148 -0.17579 -0.76092 52 3PX 0.09340 0.54414 0.21779 0.12581 0.01932 53 3PY -0.30803 0.31142 -0.05634 0.14417 0.07914 54 3PZ -0.34588 0.35830 -0.13272 -0.14102 -0.10489 55 4XX -0.03448 -0.02254 0.00084 -0.06658 -0.00474 56 4YY -0.04598 0.07200 0.14114 -0.15364 0.04816 57 4ZZ 0.11988 -0.13162 -0.08871 0.18422 -0.08747 58 4XY -0.08054 -0.25241 0.05150 0.08736 0.23857 59 4XZ 0.30853 0.02919 0.35949 0.09628 -0.08210 60 4YZ -0.07659 0.00184 0.05262 -0.05025 0.21705 61 5 H 1S 0.10361 -0.05850 -0.15127 -0.05080 0.00614 62 2S -0.06972 0.18462 0.03001 0.05692 -0.12631 63 6 H 1S 0.17412 -0.22560 0.08907 -0.10856 -0.14537 64 2S 0.05222 -0.16143 -0.03701 -0.01995 0.01007 65 7 H 1S -0.10362 0.05849 -0.15127 -0.05079 -0.00613 66 2S 0.06972 -0.18461 0.03002 0.05693 0.12631 67 8 H 1S -0.17411 0.22559 0.08906 -0.10857 0.14536 68 2S -0.05222 0.16142 -0.03701 -0.01997 -0.01007 69 9 C 1S -0.01570 -0.02034 0.00437 -0.00218 -0.00648 70 2S 0.00760 -0.34091 -0.20546 -0.25147 0.16658 71 2PX -0.00328 0.02464 -0.01829 0.04648 -0.02578 72 2PY 0.08010 0.08391 -0.09242 -0.10877 -0.03996 73 2PZ 0.01934 0.09622 0.03595 0.04023 -0.12474 74 3S 0.08775 1.74838 -0.06635 -0.17197 0.35251 75 3PX 0.16182 -0.14589 -0.09324 0.09253 -0.12966 76 3PY -0.08589 0.86492 0.17358 0.26046 0.40819 77 3PZ 0.12820 -0.84572 0.01073 0.01645 0.06795 78 4XX -0.20414 -0.08773 -0.02507 0.03928 0.05197 79 4YY 0.05457 0.06914 0.22379 0.24359 -0.00958 80 4ZZ 0.08891 0.06138 -0.18551 -0.29695 -0.07961 81 4XY 0.05240 0.10865 0.06791 -0.11572 -0.13136 82 4XZ -0.25997 0.32105 0.17027 -0.24902 0.21947 83 4YZ 0.14169 0.10147 0.05897 0.11866 -0.15239 84 10 H 1S -0.04659 0.10179 0.09499 0.17019 -0.01343 85 2S -0.08363 0.26919 -0.00209 0.00259 0.04229 86 11 C 1S 0.01570 0.02034 0.00437 -0.00218 0.00648 87 2S -0.00762 0.34089 -0.20547 -0.25147 -0.16660 88 2PX 0.00329 -0.02464 -0.01829 0.04648 0.02579 89 2PY 0.08011 0.08391 0.09242 0.10877 -0.03996 90 2PZ -0.01934 -0.09622 0.03595 0.04023 0.12474 91 3S -0.08773 -1.74838 -0.06628 -0.17191 -0.35248 92 3PX -0.16183 0.14589 -0.09324 0.09253 0.12966 93 3PY -0.08590 0.86493 -0.17360 -0.26048 0.40818 94 3PZ -0.12821 0.84570 0.01070 0.01643 -0.06798 95 4XX 0.20413 0.08773 -0.02508 0.03928 -0.05197 96 4YY -0.05455 -0.06912 0.22379 0.24359 0.00958 97 4ZZ -0.08892 -0.06140 -0.18550 -0.29695 0.07962 98 4XY 0.05241 0.10864 -0.06791 0.11571 -0.13137 99 4XZ 0.25997 -0.32105 0.17027 -0.24901 -0.21947 100 4YZ 0.14168 0.10147 -0.05899 -0.11868 -0.15239 101 12 H 1S 0.04659 -0.10178 0.09499 0.17019 0.01342 102 2S 0.08363 -0.26919 -0.00208 0.00259 -0.04229 103 13 H 1S -0.15400 0.00581 0.01002 -0.02534 0.15803 104 2S -0.04934 0.05021 0.07851 0.08584 0.17817 105 14 H 1S 0.15401 -0.00581 0.01001 -0.02533 -0.15803 106 2S 0.04934 -0.05020 0.07852 0.08585 -0.17818 107 15 C 1S 0.00360 -0.01418 -0.01599 0.02820 0.00778 108 2S 0.25342 -0.82752 -0.00394 0.02077 -0.21796 109 2PX 0.11564 0.06633 0.02007 0.08813 -0.03532 110 2PY -0.06916 0.00616 0.01366 0.00064 0.02237 111 2PZ 0.00081 -0.16700 0.03226 -0.03576 -0.09562 112 3S -0.35036 1.33259 0.32521 -0.80672 -0.10257 113 3PX -0.42290 0.14833 -0.08633 0.03695 -0.35343 114 3PY -0.00406 -0.59906 0.09223 -0.07905 0.26226 115 3PZ 0.57796 0.68291 0.24826 -0.29136 0.68590 116 4XX 0.09565 0.32203 -0.10405 -0.05724 0.09989 117 4YY 0.12358 -0.10938 -0.05517 0.20882 -0.08381 118 4ZZ -0.29947 -0.10210 0.13848 -0.12360 0.05584 119 4XY -0.01842 -0.07824 -0.05525 0.07284 -0.10242 120 4XZ -0.20943 -0.16010 -0.20657 -0.18195 -0.05043 121 4YZ 0.21631 -0.06020 0.14283 0.05982 0.17657 122 16 H 1S 0.37297 0.07772 -0.01152 0.07878 0.15514 123 2S 0.15566 0.17738 0.10005 -0.02478 0.16150 124 17 C 1S -0.00360 0.01418 -0.01599 0.02820 -0.00778 125 2S -0.25344 0.82753 -0.00395 0.02076 0.21795 126 2PX -0.11564 -0.06633 0.02008 0.08813 0.03532 127 2PY -0.06917 0.00617 -0.01366 -0.00064 0.02237 128 2PZ -0.00081 0.16700 0.03225 -0.03576 0.09562 129 3S 0.35040 -1.33259 0.32522 -0.80668 0.10259 130 3PX 0.42290 -0.14836 -0.08634 0.03695 0.35344 131 3PY -0.00407 -0.59907 -0.09220 0.07905 0.26225 132 3PZ -0.57795 -0.68289 0.24831 -0.29134 -0.68589 133 4XX -0.09566 -0.32204 -0.10403 -0.05723 -0.09989 134 4YY -0.12356 0.10937 -0.05518 0.20882 0.08382 135 4ZZ 0.29947 0.10211 0.13847 -0.12361 -0.05585 136 4XY -0.01842 -0.07823 0.05525 -0.07284 -0.10242 137 4XZ 0.20942 0.16009 -0.20659 -0.18195 0.05044 138 4YZ 0.21631 -0.06021 -0.14281 -0.05984 0.17657 139 18 H 1S -0.37297 -0.07771 -0.01151 0.07879 -0.15514 140 2S -0.15566 -0.17737 0.10007 -0.02477 -0.16150 141 19 C 1S 0.00000 0.00000 -0.00584 0.00356 0.00000 142 2S 0.00001 0.00001 0.23274 -0.00465 0.00000 143 2PX 0.00000 0.00000 0.09935 -0.07789 0.00000 144 2PY 0.00698 -0.08576 0.00000 0.00000 0.02367 145 2PZ 0.00000 0.00000 -0.06457 0.01804 0.00000 146 3S -0.00003 -0.00001 0.04037 -0.28459 -0.00002 147 3PX -0.00003 -0.00002 -0.42117 -0.14158 -0.00001 148 3PY 0.03101 0.12803 0.00000 0.00000 0.04898 149 3PZ 0.00000 -0.00001 -0.25928 0.27393 0.00000 150 4XX 0.00001 0.00000 -0.13014 0.10335 0.00002 151 4YY -0.00001 0.00000 -0.11915 -0.02726 -0.00001 152 4ZZ 0.00001 0.00000 0.23971 -0.06976 -0.00001 153 4XY 0.29531 0.02153 0.00000 -0.00001 0.41111 154 4XZ 0.00001 0.00000 0.08634 0.32429 0.00001 155 4YZ 0.27296 -0.20713 0.00001 -0.00001 0.42290 156 20 H 1S 0.00000 0.00000 -0.06089 -0.02211 0.00001 157 2S 0.00001 0.00000 0.15462 -0.05625 0.00000 158 21 H 1S -0.00001 -0.00001 -0.10417 -0.14223 -0.00001 159 2S 0.00000 -0.00001 -0.20895 0.09399 0.00000 160 22 O 1S -0.01531 -0.01958 0.00909 -0.02399 -0.01474 161 2S 0.10098 0.30501 0.12559 -0.18476 -0.09689 162 2PX 0.05927 0.13992 -0.06871 -0.04369 -0.01420 163 2PY 0.05477 0.13089 0.04104 0.00518 0.04474 164 2PZ -0.07515 -0.05994 0.01483 0.05678 -0.07061 165 3S 0.15052 -0.09331 -0.37134 0.81159 0.55110 166 3PX 0.08095 -0.12956 0.04196 0.20454 0.32288 167 3PY -0.04699 -0.11642 -0.11081 0.23384 -0.05072 168 3PZ 0.18882 0.15034 0.02812 -0.15839 0.20373 169 4XX -0.08023 -0.01230 -0.27889 -0.07694 -0.07867 170 4YY -0.03325 -0.00829 0.00656 0.04667 -0.16544 171 4ZZ 0.08525 0.03480 0.34620 -0.12325 0.17843 172 4XY 0.11625 -0.11076 0.20107 0.09187 0.12353 173 4XZ 0.05741 0.27450 -0.16868 -0.16110 0.07543 174 4YZ 0.20031 -0.05724 -0.02903 -0.06767 0.30767 175 23 O 1S 0.01531 0.01958 0.00909 -0.02399 0.01474 176 2S -0.10098 -0.30500 0.12561 -0.18476 0.09689 177 2PX -0.05927 -0.13992 -0.06870 -0.04368 0.01420 178 2PY 0.05477 0.13089 -0.04105 -0.00518 0.04474 179 2PZ 0.07515 0.05994 0.01482 0.05678 0.07062 180 3S -0.15050 0.09329 -0.37135 0.81161 -0.55107 181 3PX -0.08095 0.12956 0.04195 0.20455 -0.32288 182 3PY -0.04700 -0.11642 0.11082 -0.23385 -0.05073 183 3PZ -0.18882 -0.15033 0.02813 -0.15838 -0.20372 184 4XX 0.08021 0.01228 -0.27890 -0.07695 0.07867 185 4YY 0.03325 0.00829 0.00657 0.04667 0.16544 186 4ZZ -0.08524 -0.03478 0.34619 -0.12325 -0.17844 187 4XY 0.11624 -0.11077 -0.20107 -0.09188 0.12354 188 4XZ -0.05741 -0.27451 -0.16865 -0.16110 -0.07543 189 4YZ 0.20031 -0.05723 0.02904 0.06766 0.30768 156 157 158 159 160 V V V V V Eigenvalues -- 2.36417 2.41737 2.42058 2.44679 2.45427 1 1 C 1S 0.10630 0.00751 0.01298 -0.02790 0.00638 2 2S 0.57710 0.04629 -0.06916 -0.09629 0.06421 3 2PX 0.10339 0.00777 0.08696 -0.10087 0.00008 4 2PY -0.13310 -0.03120 0.03464 0.04149 0.01931 5 2PZ -0.10005 0.01608 -0.04017 0.01379 -0.00374 6 3S -4.15233 -0.24846 -0.24963 1.38279 -0.17780 7 3PX 1.43862 0.34927 0.08112 0.16228 0.06678 8 3PY -1.22973 0.13871 -0.04401 0.19916 -0.06727 9 3PZ -0.20306 0.18183 -0.05261 1.07256 -0.05369 10 4XX -0.07585 0.19210 0.02696 0.25693 0.21037 11 4YY -0.33306 -0.04381 0.00904 0.11211 0.00023 12 4ZZ 0.47871 -0.13972 0.03045 -0.39010 -0.19471 13 4XY 0.12097 -0.25547 -0.06732 -0.07018 0.01612 14 4XZ 0.35879 0.29462 0.05626 0.16238 0.14752 15 4YZ -0.10742 -0.15233 0.03739 -0.43324 -0.04719 16 2 C 1S -0.08260 -0.00196 -0.02609 0.03950 -0.01770 17 2S -0.83531 0.11838 -0.15593 0.57325 -0.07833 18 2PX 0.15525 0.10259 -0.04319 0.04372 -0.07353 19 2PY -0.07852 0.04376 0.01528 0.07011 -0.00744 20 2PZ -0.01048 0.09739 0.03353 0.09860 -0.00284 21 3S 3.57917 -0.11735 0.88859 -2.20225 0.57141 22 3PX 0.39487 0.27205 -0.15343 -0.32889 -0.03300 23 3PY 1.71205 -0.13783 0.72194 -1.04748 0.39105 24 3PZ -0.16683 -0.34152 -0.07520 -0.28877 0.29833 25 4XX 0.03463 0.01210 0.35340 -0.17958 0.18807 26 4YY -0.01088 -0.01346 -0.64707 0.07395 -0.19423 27 4ZZ 0.03973 -0.03030 0.30201 0.02984 -0.00051 28 4XY 0.23344 0.02461 -0.13181 0.03755 0.01713 29 4XZ -0.18297 -0.01464 0.05975 -0.04230 0.15782 30 4YZ -0.10139 0.01278 0.09993 0.02911 0.30327 31 3 C 1S 0.08260 0.00197 -0.02608 -0.03950 -0.01771 32 2S 0.83530 -0.11831 -0.15591 -0.57325 -0.07842 33 2PX -0.15525 -0.10257 -0.04322 -0.04371 -0.07354 34 2PY -0.07852 0.04376 -0.01527 0.07010 0.00745 35 2PZ 0.01048 -0.09740 0.03350 -0.09860 -0.00286 36 3S -3.57915 0.11702 0.88838 2.20221 0.57180 37 3PX -0.39488 -0.27200 -0.15356 0.32888 -0.03294 38 3PY 1.71205 -0.13755 -0.72186 -1.04748 -0.39122 39 3PZ 0.16678 0.34155 -0.07507 0.28875 0.29839 40 4XX -0.03463 -0.01224 0.35338 0.17957 0.18809 41 4YY 0.01089 0.01369 -0.64706 -0.07397 -0.19426 42 4ZZ -0.03973 0.03018 0.30203 -0.02982 -0.00050 43 4XY 0.23345 0.02457 0.13181 0.03757 -0.01711 44 4XZ 0.18297 0.01462 0.05975 0.04228 0.15783 45 4YZ -0.10138 0.01281 -0.09990 0.02915 -0.30327 46 4 C 1S -0.10630 -0.00751 0.01297 0.02790 0.00638 47 2S -0.57710 -0.04626 -0.06918 0.09628 0.06422 48 2PX -0.10340 -0.00780 0.08695 0.10087 0.00010 49 2PY -0.13309 -0.03119 -0.03466 0.04149 -0.01930 50 2PZ 0.10005 -0.01607 -0.04016 -0.01379 -0.00374 51 3S 4.15233 0.24856 -0.24938 -1.38278 -0.17801 52 3PX -1.43863 -0.34929 0.08098 -0.16227 0.06673 53 3PY -1.22971 0.13870 0.04403 0.19915 0.06729 54 3PZ 0.20307 -0.18181 -0.05261 -1.07256 -0.05388 55 4XX 0.07585 -0.19210 0.02690 -0.25696 0.21033 56 4YY 0.33306 0.04381 0.00907 -0.11212 0.00022 57 4ZZ -0.47871 0.13970 0.03047 0.39014 -0.19466 58 4XY 0.12097 -0.25550 0.06724 -0.07017 -0.01613 59 4XZ -0.35880 -0.29464 0.05615 -0.16242 0.14750 60 4YZ -0.10743 -0.15231 -0.03741 -0.43325 0.04712 61 5 H 1S -0.03208 -0.30573 -0.02577 -0.46400 -0.09312 62 2S -0.16976 0.00980 0.04623 -0.22030 0.04768 63 6 H 1S 0.12034 0.20748 -0.02008 0.44834 0.12320 64 2S 0.09339 0.01618 0.04101 0.06951 -0.03369 65 7 H 1S 0.03208 0.30574 -0.02569 0.46402 -0.09304 66 2S 0.16976 -0.00982 0.04622 0.22029 0.04773 67 8 H 1S -0.12034 -0.20747 -0.02013 -0.44836 0.12313 68 2S -0.09339 -0.01620 0.04100 -0.06951 -0.03371 69 9 C 1S 0.00727 0.01412 0.01596 0.01754 0.00334 70 2S 0.12956 0.16380 -0.07284 0.01796 -0.32116 71 2PX 0.00654 0.07067 -0.02164 -0.02080 -0.01159 72 2PY 0.08462 -0.05738 0.05248 -0.08654 -0.08826 73 2PZ 0.03554 -0.03425 0.15179 -0.02833 0.12735 74 3S -1.80650 -0.68619 -0.26862 0.39370 -0.22162 75 3PX -0.02525 0.20451 0.01940 -0.09762 -0.08363 76 3PY -0.51323 -0.52023 -0.08761 -0.17720 0.26104 77 3PZ 1.12540 0.16184 0.23053 -0.56435 0.01984 78 4XX 0.03143 0.06159 0.03549 0.12907 -0.01205 79 4YY 0.10233 -0.06986 0.04445 -0.10438 0.24873 80 4ZZ -0.14142 -0.01607 -0.04149 0.01030 -0.21437 81 4XY 0.01678 0.62620 0.00265 -0.42864 0.02103 82 4XZ -0.13188 -0.00609 -0.00870 -0.03768 0.15452 83 4YZ 0.03557 -0.00092 -0.17230 -0.06264 0.01089 84 10 H 1S -0.02100 -0.02468 -0.10869 0.03635 0.07885 85 2S -0.30059 -0.08426 -0.02362 0.10335 0.03969 86 11 C 1S -0.00727 -0.01413 0.01596 -0.01754 0.00334 87 2S -0.12955 -0.16378 -0.07291 -0.01793 -0.32117 88 2PX -0.00654 -0.07066 -0.02167 0.02080 -0.01159 89 2PY 0.08462 -0.05736 -0.05249 -0.08656 0.08825 90 2PZ -0.03555 0.03420 0.15181 0.02832 0.12736 91 3S 1.80649 0.68629 -0.26824 -0.39368 -0.22171 92 3PX 0.02525 -0.20452 0.01933 0.09763 -0.08361 93 3PY -0.51325 -0.52027 0.08739 -0.17714 -0.26107 94 3PZ -1.12538 -0.16192 0.23037 0.56436 0.01993 95 4XX -0.03142 -0.06160 0.03547 -0.12907 -0.01206 96 4YY -0.10234 0.06984 0.04448 0.10434 0.24874 97 4ZZ 0.14143 0.01608 -0.04149 -0.01027 -0.21437 98 4XY 0.01679 0.62620 -0.00239 -0.42864 -0.02110 99 4XZ 0.13187 0.00608 -0.00870 0.03766 0.15453 100 4YZ 0.03557 -0.00098 0.17230 -0.06263 -0.01091 101 12 H 1S 0.02100 0.02472 -0.10867 -0.03637 0.07884 102 2S 0.30058 0.08427 -0.02356 -0.10336 0.03968 103 13 H 1S -0.00321 0.00564 0.43598 0.04885 0.13857 104 2S -0.29092 0.04237 0.09225 0.13274 0.09250 105 14 H 1S 0.00320 -0.00580 0.43599 -0.04883 0.13857 106 2S 0.29092 -0.04240 0.09225 -0.13274 0.09247 107 15 C 1S 0.03275 0.02101 0.03095 0.06531 0.00722 108 2S 0.37189 0.18108 -0.13855 0.26213 0.30497 109 2PX 0.20180 -0.02976 -0.08497 0.04887 -0.00229 110 2PY -0.02260 0.04721 -0.03265 0.04007 -0.14208 111 2PZ 0.03741 0.04852 -0.08222 -0.08006 0.01559 112 3S -0.46739 -0.79628 -0.41106 -2.52449 -0.46902 113 3PX -0.10260 0.08363 -0.32392 -0.25722 0.10382 114 3PY 0.36803 0.41224 -0.00573 1.07575 0.12497 115 3PZ 0.15520 -0.71349 -0.24977 -0.23810 -0.52307 116 4XX 0.21636 -0.02697 0.09914 0.12043 0.04598 117 4YY -0.04284 -0.06340 0.11447 -0.21252 -0.11677 118 4ZZ -0.23897 0.09683 -0.09998 0.11890 -0.04515 119 4XY 0.09481 -0.15350 -0.11318 0.00906 0.02721 120 4XZ 0.06766 0.01549 -0.10737 -0.03476 -0.02349 121 4YZ 0.13212 -0.12149 -0.08724 0.06632 -0.22861 122 16 H 1S 0.28140 -0.15263 0.02685 0.14230 -0.12368 123 2S -0.10662 -0.23311 -0.06521 -0.06643 -0.13364 124 17 C 1S -0.03275 -0.02102 0.03094 -0.06531 0.00721 125 2S -0.37189 -0.18103 -0.13860 -0.26220 0.30491 126 2PX -0.20180 0.02980 -0.08496 -0.04888 -0.00229 127 2PY -0.02260 0.04720 0.03266 0.04005 0.14208 128 2PZ -0.03741 -0.04849 -0.08225 0.08005 0.01559 129 3S 0.46737 0.79641 -0.41094 2.52455 -0.46856 130 3PX 0.10262 -0.08350 -0.32398 0.25719 0.10389 131 3PY 0.36803 0.41226 0.00582 1.07577 -0.12480 132 3PZ -0.15524 0.71356 -0.24953 0.23814 -0.52302 133 4XX -0.21636 0.02693 0.09916 -0.12043 0.04596 134 4YY 0.04285 0.06336 0.11449 0.21255 -0.11672 135 4ZZ 0.23896 -0.09680 -0.10002 -0.11890 -0.04517 136 4XY 0.09481 -0.15354 0.11312 0.00908 -0.02720 137 4XZ -0.06766 -0.01544 -0.10738 0.03476 -0.02347 138 4YZ 0.13213 -0.12152 0.08720 0.06628 0.22862 139 18 H 1S -0.28140 0.15262 0.02691 -0.14228 -0.12371 140 2S 0.10661 0.23313 -0.06512 0.06644 -0.13362 141 19 C 1S 0.00000 0.00000 -0.00131 0.00000 -0.01976 142 2S 0.00000 0.00000 -0.03205 0.00000 0.02174 143 2PX 0.00000 0.00000 -0.00903 -0.00001 0.08831 144 2PY -0.00494 0.03725 0.00001 -0.06398 -0.00001 145 2PZ 0.00000 0.00000 0.01258 0.00001 -0.07544 146 3S 0.00000 0.00001 0.00022 -0.00004 0.49619 147 3PX 0.00001 -0.00001 0.06706 -0.00002 0.17840 148 3PY -0.00945 -0.05436 -0.00001 0.05870 0.00001 149 3PZ 0.00001 0.00001 -0.05462 0.00000 -0.04752 150 4XX 0.00000 0.00007 -0.35636 -0.00005 0.50098 151 4YY 0.00000 0.00002 -0.11691 -0.00001 0.04931 152 4ZZ 0.00000 -0.00009 0.47097 0.00006 -0.57010 153 4XY -0.00437 0.14607 0.00003 0.04449 0.00000 154 4XZ 0.00000 0.00003 -0.13596 0.00000 -0.07288 155 4YZ -0.02009 0.23246 0.00005 -0.03923 -0.00001 156 20 H 1S 0.00000 0.00005 -0.24351 -0.00003 0.28672 157 2S 0.00000 -0.00003 0.12852 0.00002 -0.22661 158 21 H 1S 0.00000 -0.00004 0.21680 0.00002 -0.22532 159 2S 0.00000 0.00001 -0.06488 -0.00001 0.10313 160 22 O 1S -0.00172 0.00954 0.00139 0.00050 0.00300 161 2S 0.13628 -0.03175 -0.00248 0.20957 -0.06130 162 2PX 0.06958 -0.03063 -0.04494 0.04535 -0.02040 163 2PY 0.04422 -0.00307 -0.00162 0.05229 -0.00068 164 2PZ -0.01686 -0.00720 -0.01938 0.00411 -0.00377 165 3S -0.18352 -0.22617 -0.07054 -0.47581 0.14590 166 3PX -0.14622 0.01324 0.04098 -0.23110 0.22537 167 3PY -0.11673 -0.07673 -0.03385 -0.20297 -0.08555 168 3PZ 0.01246 -0.02167 0.17617 0.00975 -0.05818 169 4XX -0.16133 -0.07249 0.04928 -0.05599 0.24218 170 4YY 0.08718 -0.05812 -0.06254 0.03768 -0.11365 171 4ZZ 0.10358 0.18789 -0.00860 0.05924 -0.12772 172 4XY -0.06857 0.03766 0.11398 -0.03873 -0.14757 173 4XZ -0.06084 -0.12528 0.03842 0.04647 0.12623 174 4YZ -0.08794 0.13799 0.23313 0.00785 -0.22862 175 23 O 1S 0.00172 -0.00954 0.00139 -0.00050 0.00300 176 2S -0.13629 0.03175 -0.00246 -0.20956 -0.06133 177 2PX -0.06958 0.03065 -0.04493 -0.04535 -0.02040 178 2PY 0.04422 -0.00307 0.00161 0.05229 0.00068 179 2PZ 0.01686 0.00721 -0.01938 -0.00411 -0.00378 180 3S 0.18356 0.22621 -0.07048 0.47578 0.14596 181 3PX 0.14623 -0.01324 0.04096 0.23107 0.22541 182 3PY -0.11675 -0.07674 0.03383 -0.20298 0.08553 183 3PZ -0.01246 0.02160 0.17617 -0.00972 -0.05819 184 4XX 0.16134 0.07248 0.04931 0.05595 0.24219 185 4YY -0.08717 0.05814 -0.06251 -0.03767 -0.11367 186 4ZZ -0.10359 -0.18790 -0.00867 -0.05922 -0.12772 187 4XY -0.06857 0.03770 -0.11397 -0.03876 0.14757 188 4XZ 0.06084 0.12527 0.03847 -0.04649 0.12623 189 4YZ -0.08794 0.13808 -0.23307 0.00780 0.22861 161 162 163 164 165 V V V V V Eigenvalues -- 2.48378 2.49438 2.54686 2.58989 2.63036 1 1 C 1S -0.02606 0.04535 -0.00430 0.03851 0.02078 2 2S 0.14500 0.51248 -0.07478 0.32866 0.08811 3 2PX -0.11760 -0.01338 0.17326 0.06033 0.02531 4 2PY -0.01721 -0.02861 0.08096 -0.04959 0.03113 5 2PZ 0.07229 -0.00633 -0.10347 0.01060 -0.01536 6 3S 0.35836 -2.26631 -1.22514 -2.05876 -0.35417 7 3PX -0.25301 0.49676 0.29118 0.21380 0.24753 8 3PY -0.01355 -0.73615 0.07963 -0.72382 -0.02251 9 3PZ 0.03207 -0.17602 0.06652 -0.50327 -0.09038 10 4XX 0.25604 0.02600 -0.08047 0.10720 -0.05575 11 4YY -0.11645 -0.08924 0.18418 -0.13318 0.06762 12 4ZZ -0.25499 -0.00852 -0.12185 -0.01372 0.01822 13 4XY 0.09996 0.31207 -0.11429 0.19906 -0.05611 14 4XZ -0.06170 -0.04669 -0.01315 0.00459 0.12429 15 4YZ -0.04550 -0.08476 0.11026 -0.21860 -0.02660 16 2 C 1S 0.02326 -0.00973 -0.11876 -0.02821 -0.00649 17 2S 0.10696 -0.56453 -1.18575 -0.99087 -0.07963 18 2PX -0.07423 0.04399 -0.09980 -0.07359 0.06380 19 2PY -0.00186 -0.13491 -0.08896 -0.18584 -0.01956 20 2PZ -0.02943 0.08775 0.16455 -0.14917 -0.01146 21 3S -0.59074 1.25013 5.40077 2.42146 0.25886 22 3PX -0.22255 0.15378 -0.33733 -0.34010 0.20468 23 3PY -0.62243 0.74240 2.55143 1.23139 0.17503 24 3PZ 0.09561 -0.00042 0.00740 -0.18615 0.14349 25 4XX -0.03825 0.05258 0.20615 0.01765 -0.02404 26 4YY 0.37502 0.04818 -0.17922 0.22751 -0.07170 27 4ZZ -0.34290 0.04232 0.10454 0.02250 0.10898 28 4XY -0.10748 0.08417 -0.16102 -0.09432 0.18096 29 4XZ 0.23103 0.02140 0.08368 0.00168 -0.13365 30 4YZ 0.11922 0.08457 0.14337 -0.14615 0.06636 31 3 C 1S 0.02326 0.00973 0.11875 0.02821 -0.00649 32 2S 0.10697 0.56453 1.18574 0.99087 -0.07960 33 2PX -0.07423 -0.04399 0.09981 0.07358 0.06380 34 2PY 0.00186 -0.13491 -0.08896 -0.18584 0.01955 35 2PZ -0.02943 -0.08775 -0.16455 0.14917 -0.01146 36 3S -0.59085 -1.25015 -5.40073 -2.42146 0.25883 37 3PX -0.22253 -0.15379 0.33735 0.34010 0.20467 38 3PY 0.62248 0.74243 2.55140 1.23139 -0.17500 39 3PZ 0.09559 0.00040 -0.00748 0.18612 0.14349 40 4XX -0.03825 -0.05258 -0.20614 -0.01764 -0.02404 41 4YY 0.37503 -0.04815 0.17921 -0.22752 -0.07170 42 4ZZ -0.34289 -0.04234 -0.10454 -0.02250 0.10898 43 4XY 0.10748 0.08417 -0.16103 -0.09432 -0.18096 44 4XZ 0.23102 -0.02138 -0.08368 -0.00167 -0.13365 45 4YZ -0.11924 0.08457 0.14337 -0.14615 -0.06635 46 4 C 1S -0.02606 -0.04535 0.00430 -0.03851 0.02078 47 2S 0.14503 -0.51247 0.07478 -0.32866 0.08810 48 2PX -0.11761 0.01337 -0.17326 -0.06033 0.02531 49 2PY 0.01722 -0.02861 0.08096 -0.04959 -0.03113 50 2PZ 0.07229 0.00633 0.10347 -0.01060 -0.01536 51 3S 0.35826 2.26633 1.22512 2.05877 -0.35412 52 3PX -0.25299 -0.49678 -0.29116 -0.21382 0.24750 53 3PY 0.01360 -0.73614 0.07963 -0.72381 0.02249 54 3PZ 0.03206 0.17604 -0.06652 0.50329 -0.09039 55 4XX 0.25604 -0.02598 0.08047 -0.10719 -0.05575 56 4YY -0.11646 0.08923 -0.18417 0.13316 0.06762 57 4ZZ -0.25498 0.00851 0.12185 0.01373 0.01822 58 4XY -0.09999 0.31207 -0.11429 0.19906 0.05612 59 4XZ -0.06169 0.04668 0.01317 -0.00460 0.12428 60 4YZ 0.04551 -0.08476 0.11027 -0.21859 0.02659 61 5 H 1S -0.00632 0.19971 0.04867 0.13544 -0.04886 62 2S 0.05812 -0.07531 0.09441 0.14755 -0.01614 63 6 H 1S 0.09433 0.15838 0.08320 0.12774 0.05008 64 2S -0.05725 0.02536 0.22617 -0.13299 -0.05819 65 7 H 1S -0.00631 -0.19971 -0.04868 -0.13545 -0.04886 66 2S 0.05811 0.07531 -0.09441 -0.14755 -0.01614 67 8 H 1S 0.09434 -0.15837 -0.08320 -0.12773 0.05007 68 2S -0.05725 -0.02536 -0.22617 0.13299 -0.05819 69 9 C 1S -0.02411 0.01550 0.07262 -0.03844 -0.00116 70 2S -0.19101 -0.17943 0.42001 -0.70001 -0.34663 71 2PX 0.00040 0.01491 -0.00826 -0.02991 0.01524 72 2PY -0.16755 -0.11165 -0.11818 0.01481 -0.04661 73 2PZ -0.05373 0.08215 0.05416 0.17800 0.10413 74 3S 0.28873 -0.67429 -5.15566 1.80594 0.04827 75 3PX 0.01192 0.15472 -0.14513 0.02582 -0.12244 76 3PY 0.33704 -0.19731 -1.73163 1.08188 0.20762 77 3PZ -0.40169 0.20060 2.48522 -0.82262 -0.15605 78 4XX -0.14860 0.10198 0.41694 -0.18882 0.03293 79 4YY 0.16295 -0.13534 -0.18319 0.06539 0.09151 80 4ZZ -0.06709 0.08177 -0.25551 0.25962 -0.02644 81 4XY -0.00375 0.26099 -0.03250 -0.09150 -0.00935 82 4XZ 0.06001 -0.06389 0.04224 -0.01423 0.11479 83 4YZ 0.18241 -0.07452 0.00374 -0.20706 -0.02306 84 10 H 1S 0.14797 -0.04498 0.02567 -0.11721 0.03021 85 2S 0.14246 -0.01461 -0.71872 0.43076 0.08458 86 11 C 1S -0.02411 -0.01550 -0.07262 0.03844 -0.00117 87 2S -0.19103 0.17943 -0.42000 0.70002 -0.34661 88 2PX 0.00040 -0.01491 0.00826 0.02991 0.01524 89 2PY 0.16755 -0.11164 -0.11818 0.01481 0.04661 90 2PZ -0.05374 -0.08215 -0.05415 -0.17800 0.10413 91 3S 0.28887 0.67430 5.15565 -1.80596 0.04827 92 3PX 0.01194 -0.15472 0.14512 -0.02582 -0.12243 93 3PY -0.33709 -0.19732 -1.73167 1.08191 -0.20763 94 3PZ -0.40174 -0.20060 -2.48516 0.82261 -0.15604 95 4XX -0.14862 -0.10198 -0.41694 0.18882 0.03292 96 4YY 0.16295 0.13533 0.18318 -0.06540 0.09151 97 4ZZ -0.06707 -0.08177 0.25552 -0.25961 -0.02644 98 4XY 0.00373 0.26099 -0.03250 -0.09150 0.00935 99 4XZ 0.06000 0.06389 -0.04224 0.01423 0.11478 100 4YZ -0.18241 -0.07454 0.00375 -0.20707 0.02306 101 12 H 1S 0.14797 0.04499 -0.02568 0.11721 0.03021 102 2S 0.14248 0.01461 0.71871 -0.43077 0.08458 103 13 H 1S -0.26755 -0.01421 -0.10333 0.08583 0.03628 104 2S -0.10613 -0.20148 -0.43055 -0.24336 0.05740 105 14 H 1S -0.26754 0.01420 0.10334 -0.08583 0.03628 106 2S -0.10613 0.20147 0.43056 0.24336 0.05740 107 15 C 1S 0.00615 0.06104 -0.02320 -0.07572 0.00275 108 2S 0.05901 0.42042 -0.25901 -0.97008 0.24082 109 2PX 0.14088 0.16518 0.31778 0.15702 0.13549 110 2PY -0.03462 0.11799 0.02842 -0.11916 -0.10050 111 2PZ -0.00910 -0.00385 0.07362 -0.11354 0.03145 112 3S -0.13158 -1.94162 2.05308 4.12871 -0.47819 113 3PX 0.07085 -0.00192 1.25011 0.38879 0.51359 114 3PY -0.09519 0.89611 -0.02034 -1.29073 0.26525 115 3PZ -0.23205 0.15535 0.40228 1.40460 -0.44849 116 4XX 0.14915 -0.15690 0.00008 -0.14933 -0.15223 117 4YY 0.01365 -0.33365 -0.00847 0.33397 -0.02872 118 4ZZ -0.23689 0.48321 0.02606 -0.00672 0.10574 119 4XY -0.01536 0.02468 -0.18107 -0.20860 -0.06518 120 4XZ 0.11134 -0.26082 0.36399 0.17832 0.35915 121 4YZ -0.08047 0.11996 0.29179 -0.29681 -0.02405 122 16 H 1S 0.07238 -0.00977 0.00781 -0.14551 -0.11550 123 2S -0.12884 0.14617 -0.15920 0.34966 -0.08595 124 17 C 1S 0.00615 -0.06104 0.02320 0.07572 0.00275 125 2S 0.05906 -0.42043 0.25902 0.97008 0.24082 126 2PX 0.14088 -0.16517 -0.31778 -0.15702 0.13549 127 2PY 0.03461 0.11799 0.02842 -0.11915 0.10050 128 2PZ -0.00910 0.00384 -0.07362 0.11354 0.03144 129 3S -0.13179 1.94161 -2.05309 -4.12870 -0.47822 130 3PX 0.07081 0.00193 -1.25010 -0.38879 0.51363 131 3PY 0.09512 0.89612 -0.02036 -1.29076 -0.26528 132 3PZ -0.23208 -0.15539 -0.40230 -1.40458 -0.44849 133 4XX 0.14913 0.15690 -0.00008 0.14933 -0.15223 134 4YY 0.01364 0.33365 0.00847 -0.33398 -0.02873 135 4ZZ -0.23687 -0.48322 -0.02607 0.00673 0.10575 136 4XY 0.01535 0.02468 -0.18108 -0.20860 0.06520 137 4XZ 0.11132 0.26083 -0.36399 -0.17832 0.35916 138 4YZ 0.08047 0.11995 0.29179 -0.29680 0.02404 139 18 H 1S 0.07238 0.00977 -0.00782 0.14551 -0.11550 140 2S -0.12883 -0.14618 0.15919 -0.34966 -0.08596 141 19 C 1S 0.00872 0.00000 0.00000 0.00000 0.05901 142 2S 0.05182 0.00000 -0.00001 0.00000 -0.48957 143 2PX -0.00406 0.00000 0.00000 0.00000 -0.39066 144 2PY 0.00000 -0.05985 -0.09056 -0.19303 0.00000 145 2PZ 0.03971 0.00000 0.00000 0.00000 0.35033 146 3S -0.39366 -0.00002 0.00000 0.00002 -1.72486 147 3PX -0.23270 -0.00001 0.00001 0.00000 -0.66083 148 3PY 0.00000 0.05938 -0.15725 -0.28552 0.00000 149 3PZ -0.08464 0.00000 0.00001 0.00000 0.46159 150 4XX -0.40041 0.00000 0.00001 0.00000 -0.08780 151 4YY -0.00970 0.00000 0.00000 0.00001 0.19494 152 4ZZ 0.40989 0.00001 -0.00001 -0.00001 0.02630 153 4XY 0.00000 -0.00728 -0.23246 -0.19030 0.00001 154 4XZ -0.08940 0.00000 0.00001 0.00000 0.50731 155 4YZ 0.00001 -0.18991 0.07485 0.29835 0.00000 156 20 H 1S -0.14408 0.00000 0.00000 0.00000 0.10708 157 2S 0.17469 0.00001 -0.00001 0.00000 -0.00234 158 21 H 1S 0.21740 0.00000 -0.00001 0.00000 0.03317 159 2S -0.13973 0.00000 0.00001 0.00000 0.02948 160 22 O 1S -0.00332 -0.00044 0.01321 0.00946 -0.04092 161 2S -0.21053 0.17691 0.31402 0.14262 -0.77766 162 2PX -0.05139 0.00648 0.04332 0.01867 0.02177 163 2PY -0.02605 0.07748 0.03648 0.01182 -0.09171 164 2PZ -0.02091 -0.02413 -0.04790 -0.01650 -0.04673 165 3S 0.55686 -0.39261 -0.81856 0.01327 2.46325 166 3PX 0.24431 -0.13421 -0.15223 0.27173 0.22400 167 3PY 0.14119 -0.23049 -0.35022 -0.19533 1.06460 168 3PZ 0.14831 0.17976 0.12371 0.00286 0.18812 169 4XX 0.15614 0.19500 0.01557 -0.04725 -0.12996 170 4YY -0.09211 0.02712 -0.17251 -0.19654 0.45211 171 4ZZ -0.09222 -0.19082 0.19626 0.23570 -0.48285 172 4XY 0.19606 -0.07757 -0.25485 -0.00358 0.03807 173 4XZ 0.06752 0.32006 0.09901 0.15792 0.01591 174 4YZ 0.26747 0.07375 -0.01203 0.00114 0.20208 175 23 O 1S -0.00332 0.00044 -0.01322 -0.00946 -0.04092 176 2S -0.21053 -0.17693 -0.31402 -0.14262 -0.77764 177 2PX -0.05139 -0.00649 -0.04331 -0.01868 0.02178 178 2PY 0.02605 0.07748 0.03648 0.01182 0.09171 179 2PZ -0.02091 0.02413 0.04790 0.01650 -0.04673 180 3S 0.55685 0.39266 0.81857 -0.01330 2.46321 181 3PX 0.24430 0.13422 0.15221 -0.27173 0.22398 182 3PY -0.14119 -0.23051 -0.35023 -0.19532 -1.06459 183 3PZ 0.14831 -0.17975 -0.12372 -0.00285 0.18812 184 4XX 0.15615 -0.19500 -0.01558 0.04725 -0.12995 185 4YY -0.09210 -0.02713 0.17253 0.19654 0.45210 186 4ZZ -0.09223 0.19082 -0.19627 -0.23570 -0.48284 187 4XY -0.19606 -0.07757 -0.25483 -0.00358 -0.03805 188 4XZ 0.06752 -0.32006 -0.09901 -0.15791 0.01590 189 4YZ -0.26747 0.07374 -0.01201 0.00115 -0.20209 166 167 168 169 170 V V V V V Eigenvalues -- 2.66728 2.67462 2.69678 2.69986 2.70300 1 1 C 1S -0.03021 -0.01647 0.03651 -0.00198 0.03909 2 2S -0.09280 -0.05874 0.00648 0.20649 0.11452 3 2PX -0.07290 -0.04333 -0.05241 -0.12146 0.11039 4 2PY 0.04272 -0.01472 -0.18818 -0.03819 0.07006 5 2PZ 0.05341 -0.01169 0.02078 0.02641 -0.06273 6 3S 1.29687 0.35563 -0.23660 0.00930 -0.74466 7 3PX -0.27807 -0.13249 -0.25023 0.05670 0.37973 8 3PY 0.35936 -0.05278 -0.65092 -0.32034 0.15750 9 3PZ -0.00425 0.13056 0.28589 0.22626 -0.22616 10 4XX -0.12360 0.04195 0.47053 0.24895 -0.17182 11 4YY 0.18159 -0.05709 -0.62338 -0.12303 0.09428 12 4ZZ -0.08349 -0.00834 0.24560 -0.21948 0.10058 13 4XY 0.17155 0.02734 -0.22664 0.16505 -0.21748 14 4XZ -0.12425 -0.09221 0.05119 0.05656 0.31891 15 4YZ -0.06146 -0.02615 0.05490 -0.12038 0.12551 16 2 C 1S 0.03933 0.00371 0.00506 0.02157 0.00344 17 2S 0.45799 0.01740 0.31757 0.35079 0.11730 18 2PX 0.00677 0.07955 -0.07388 -0.06063 0.15686 19 2PY 0.01769 0.02921 0.07674 0.05585 0.00066 20 2PZ 0.00506 0.25270 -0.11345 -0.05539 -0.07682 21 3S -2.22852 -0.06591 -0.46275 -0.94065 -0.28699 22 3PX 0.05335 0.18060 -0.88184 -0.12297 0.71182 23 3PY -1.01341 0.03375 -0.68344 -0.66605 -0.21234 24 3PZ -0.24193 0.96395 -0.13036 0.20823 -0.32056 25 4XX -0.16350 -0.43358 0.24715 -0.01298 0.32874 26 4YY 0.09014 0.11173 -0.17957 -0.04847 -0.03256 27 4ZZ 0.01310 0.34593 -0.19345 -0.04102 -0.36387 28 4XY -0.00083 0.07019 -0.28039 0.15171 0.33181 29 4XZ 0.12568 -0.30951 0.01608 0.34004 -0.44939 30 4YZ -0.22090 0.52247 0.00132 0.08468 -0.11770 31 3 C 1S -0.03933 0.00372 -0.00506 -0.02157 0.00344 32 2S -0.45799 0.01757 -0.31756 -0.35080 0.11731 33 2PX -0.00674 0.07955 0.07390 0.06063 0.15686 34 2PY 0.01768 -0.02921 0.07674 0.05585 -0.00066 35 2PZ -0.00498 0.25269 0.11345 0.05540 -0.07681 36 3S 2.22852 -0.06670 0.46272 0.94067 -0.28697 37 3PX -0.05328 0.18058 0.88190 0.12292 0.71177 38 3PY -1.01342 -0.03334 -0.68341 -0.66607 0.21233 39 3PZ 0.24225 0.96386 0.13038 -0.20815 -0.32058 40 4XX 0.16337 -0.43362 -0.24715 0.01295 0.32875 41 4YY -0.09011 0.11173 0.17957 0.04848 -0.03256 42 4ZZ -0.01299 0.34595 0.19343 0.04105 -0.36388 43 4XY -0.00087 -0.07020 -0.28042 0.15172 -0.33179 44 4XZ -0.12579 -0.30946 -0.01612 -0.34003 -0.44940 45 4YZ -0.22106 -0.52239 0.00132 0.08465 0.11770 46 4 C 1S 0.03021 -0.01648 -0.03651 0.00197 0.03909 47 2S 0.09279 -0.05877 -0.00647 -0.20649 0.11450 48 2PX 0.07289 -0.04336 0.05242 0.12145 0.11040 49 2PY 0.04272 0.01471 -0.18819 -0.03819 -0.07005 50 2PZ -0.05341 -0.01167 -0.02078 -0.02640 -0.06273 51 3S -1.29680 0.35609 0.23655 -0.00924 -0.74463 52 3PX 0.27805 -0.13259 0.25025 -0.05673 0.37969 53 3PY 0.35937 0.05267 -0.65094 -0.32033 -0.15750 54 3PZ 0.00427 0.13058 -0.28589 -0.22624 -0.22616 55 4XX 0.12361 0.04193 -0.47054 -0.24894 -0.17180 56 4YY -0.18161 -0.05705 0.62339 0.12302 0.09424 57 4ZZ 0.08350 -0.00837 -0.24560 0.21947 0.10063 58 4XY 0.17154 -0.02739 -0.22661 0.16504 0.21751 59 4XZ 0.12422 -0.09224 -0.05117 -0.05660 0.31890 60 4YZ -0.06145 0.02617 0.05487 -0.12036 -0.12552 61 5 H 1S 0.08063 -0.01834 -0.19844 -0.09333 -0.04627 62 2S -0.05307 -0.07533 0.06375 -0.09978 -0.00923 63 6 H 1S -0.04492 0.00483 -0.02674 0.19065 -0.03730 64 2S -0.10014 0.07680 0.01866 -0.08770 -0.00956 65 7 H 1S -0.08064 -0.01834 0.19843 0.09333 -0.04627 66 2S 0.05305 -0.07534 -0.06375 0.09977 -0.00921 67 8 H 1S 0.04492 0.00483 0.02674 -0.19064 -0.03733 68 2S 0.10016 0.07677 -0.01866 0.08770 -0.00956 69 9 C 1S -0.03783 0.04544 -0.04599 -0.01120 -0.02315 70 2S -0.04268 0.29944 -0.14417 -0.11482 -0.06682 71 2PX 0.02077 -0.01950 0.00096 0.00061 -0.00045 72 2PY 0.14101 0.11961 0.09973 -0.04521 -0.07652 73 2PZ -0.07131 0.14148 -0.02804 -0.01181 -0.08701 74 3S 2.26295 -1.10416 2.08886 0.93979 0.50027 75 3PX 0.14931 0.00380 0.13288 -0.04310 0.01641 76 3PY 0.77675 0.14806 0.89713 0.41641 -0.04409 77 3PZ -0.81188 0.68174 -0.77726 -0.49286 -0.33104 78 4XX -0.30884 0.24462 -0.22792 -0.02391 -0.14559 79 4YY 0.26352 0.06426 0.13891 -0.08309 -0.00260 80 4ZZ 0.05624 -0.40925 0.04444 0.08885 0.14588 81 4XY 0.12733 0.00877 -0.14201 0.17348 -0.02237 82 4XZ -0.05209 -0.03099 -0.13052 0.22370 -0.09707 83 4YZ -0.20898 -0.24855 -0.11784 -0.00027 0.12800 84 10 H 1S -0.14792 0.02833 -0.07158 0.01711 -0.00377 85 2S 0.28955 -0.14986 0.29080 0.15613 0.08188 86 11 C 1S 0.03784 0.04542 0.04599 0.01120 -0.02315 87 2S 0.04276 0.29941 0.14416 0.11483 -0.06681 88 2PX -0.02077 -0.01950 -0.00096 -0.00061 -0.00045 89 2PY 0.14097 -0.11966 0.09973 -0.04521 0.07651 90 2PZ 0.07135 0.14145 0.02804 0.01182 -0.08702 91 3S -2.26329 -1.10324 -2.08885 -0.93986 0.50031 92 3PX -0.14931 0.00384 -0.13288 0.04310 0.01643 93 3PY 0.77672 -0.14837 0.89714 0.41641 0.04406 94 3PZ 0.81206 0.68141 0.77723 0.49289 -0.33104 95 4XX 0.30891 0.24450 0.22791 0.02393 -0.14559 96 4YY -0.26351 0.06437 -0.13891 0.08309 -0.00260 97 4ZZ -0.05636 -0.40924 -0.04444 -0.08888 0.14587 98 4XY 0.12733 -0.00881 -0.14201 0.17347 0.02239 99 4XZ 0.05208 -0.03100 0.13051 -0.22370 -0.09710 100 4YZ -0.20890 0.24861 -0.11784 -0.00026 -0.12799 101 12 H 1S 0.14793 0.02828 0.07158 -0.01711 -0.00377 102 2S -0.28959 -0.14974 -0.29079 -0.15614 0.08188 103 13 H 1S 0.04644 -0.03538 -0.00924 0.01911 -0.00309 104 2S 0.05462 0.00616 0.27108 0.23783 -0.05381 105 14 H 1S -0.04645 -0.03536 0.00923 -0.01911 -0.00309 106 2S -0.05462 0.00620 -0.27109 -0.23783 -0.05380 107 15 C 1S 0.03044 -0.05067 -0.02967 -0.04116 -0.04020 108 2S 0.46978 -0.15155 -0.42808 -0.02232 -0.04604 109 2PX -0.04479 0.01422 -0.11357 -0.05414 -0.02238 110 2PY 0.08970 0.10723 0.04873 -0.12907 0.09082 111 2PZ 0.06553 0.06671 -0.03319 -0.03493 0.09268 112 3S -2.28056 1.18119 1.50882 0.66346 0.81641 113 3PX 0.10231 0.17986 -0.12681 -0.64163 0.05847 114 3PY 0.99157 0.15783 0.15653 -0.36178 0.00299 115 3PZ -0.85799 0.52104 1.24461 0.56357 0.17281 116 4XX 0.19916 0.24796 0.04296 -0.12030 0.35861 117 4YY -0.22864 -0.14630 -0.06384 0.52336 -0.12926 118 4ZZ -0.10240 -0.12213 0.18356 -0.44667 -0.28026 119 4XY -0.40045 0.14076 -0.10088 0.13077 0.09041 120 4XZ 0.10347 0.24048 0.05664 -0.03019 0.16222 121 4YZ 0.16302 0.18917 0.20818 0.31801 0.01658 122 16 H 1S 0.09779 0.09878 0.06093 0.32246 0.06358 123 2S -0.28710 0.07256 0.25661 0.06074 -0.08854 124 17 C 1S -0.03046 -0.05067 0.02967 0.04116 -0.04020 125 2S -0.46981 -0.15143 0.42808 0.02232 -0.04606 126 2PX 0.04480 0.01419 0.11357 0.05415 -0.02238 127 2PY 0.08967 -0.10726 0.04872 -0.12906 -0.09084 128 2PZ -0.06550 0.06672 0.03320 0.03493 0.09269 129 3S 2.28093 1.18059 -1.50872 -0.66348 0.81646 130 3PX -0.10225 0.17985 0.12684 0.64165 0.05852 131 3PY 0.99153 -0.15812 0.15650 -0.36179 -0.00301 132 3PZ 0.85812 0.52085 -1.24458 -0.56356 0.17282 133 4XX -0.19907 0.24802 -0.04293 0.12029 0.35862 134 4YY 0.22860 -0.14636 0.06383 -0.52335 -0.12930 135 4ZZ 0.10235 -0.12216 -0.18359 0.44668 -0.28022 136 4XY -0.40050 -0.14063 -0.10090 0.13076 -0.09037 137 4XZ -0.10338 0.24052 -0.05662 0.03018 0.16224 138 4YZ 0.16295 -0.18923 0.20817 0.31803 -0.01658 139 18 H 1S -0.09776 0.09882 -0.06093 -0.32246 0.06356 140 2S 0.28712 0.07248 -0.25661 -0.06073 -0.08854 141 19 C 1S 0.00000 -0.01364 0.00000 0.00000 -0.01826 142 2S -0.00001 -0.04372 0.00000 0.00000 0.12596 143 2PX 0.00001 0.07201 0.00000 -0.00001 0.12382 144 2PY 0.28005 -0.00005 0.10846 -0.08589 -0.00001 145 2PZ -0.00001 -0.06990 0.00000 0.00000 -0.08265 146 3S 0.00009 0.68627 0.00001 -0.00004 0.58232 147 3PX 0.00004 0.31355 0.00000 0.00000 0.09520 148 3PY 0.32655 -0.00006 0.03983 -0.17226 -0.00001 149 3PZ -0.00003 -0.18569 -0.00001 0.00001 -0.27976 150 4XX -0.00002 -0.09926 0.00000 0.00001 -0.10814 151 4YY 0.00001 0.02944 0.00000 -0.00001 0.07913 152 4ZZ 0.00002 0.10235 0.00000 0.00001 -0.03259 153 4XY 0.10002 -0.00002 0.01022 -0.22362 0.00000 154 4XZ -0.00003 -0.18538 -0.00001 0.00000 -0.18522 155 4YZ -0.36269 0.00006 -0.13438 -0.03613 0.00001 156 20 H 1S -0.00001 -0.10016 0.00000 0.00000 0.00596 157 2S 0.00001 0.03124 0.00000 0.00000 0.03519 158 21 H 1S 0.00001 0.06607 0.00000 0.00000 0.04068 159 2S -0.00001 -0.03820 0.00000 0.00001 -0.11971 160 22 O 1S -0.02834 0.02101 -0.02002 0.00027 0.01998 161 2S 0.00259 0.32619 -0.26996 -0.10532 0.21311 162 2PX 0.04825 0.03732 -0.02696 -0.03585 -0.01117 163 2PY 0.05726 0.00828 0.00897 -0.00247 0.02242 164 2PZ 0.02290 -0.00178 0.00539 0.01261 -0.02173 165 3S 0.05197 -1.12240 1.06939 0.43833 -0.80449 166 3PX -0.31727 -0.25629 0.42180 0.31668 -0.04541 167 3PY -0.00244 -0.31037 0.11372 -0.03849 -0.36677 168 3PZ -0.04192 -0.03354 0.01281 -0.12432 0.10372 169 4XX 0.05719 0.01359 0.21402 0.18276 0.08202 170 4YY -0.04273 -0.03459 -0.09963 -0.10111 -0.07110 171 4ZZ -0.13581 0.13433 -0.20934 -0.10972 0.06509 172 4XY -0.35972 -0.01175 -0.08343 -0.03807 -0.04922 173 4XZ -0.33046 0.07092 0.00460 0.03075 0.25949 174 4YZ 0.07855 0.02159 0.05592 -0.12911 0.03583 175 23 O 1S 0.02834 0.02100 0.02003 -0.00027 0.01998 176 2S -0.00250 0.32616 0.26997 0.10530 0.21311 177 2PX -0.04824 0.03733 0.02696 0.03585 -0.01117 178 2PY 0.05726 -0.00830 0.00897 -0.00247 -0.02242 179 2PZ -0.02290 -0.00177 -0.00539 -0.01261 -0.02173 180 3S -0.05228 -1.12229 -1.06944 -0.43826 -0.80445 181 3PX 0.31720 -0.25635 -0.42182 -0.31669 -0.04540 182 3PY -0.00236 0.31035 0.11374 -0.03852 0.36676 183 3PZ 0.04192 -0.03354 -0.01279 0.12432 0.10372 184 4XX -0.05719 0.01362 -0.21402 -0.18276 0.08203 185 4YY 0.04273 -0.03460 0.09963 0.10110 -0.07110 186 4ZZ 0.13584 0.13428 0.20934 0.10972 0.06507 187 4XY -0.35972 0.01187 -0.08342 -0.03806 0.04924 188 4XZ 0.33049 0.07082 -0.00457 -0.03078 0.25947 189 4YZ 0.07854 -0.02161 0.05591 -0.12912 -0.03584 171 172 173 174 175 V V V V V Eigenvalues -- 2.74316 2.81971 2.84354 2.87859 2.88833 1 1 C 1S -0.01061 0.01507 0.00801 0.00085 0.03114 2 2S -0.22949 0.05185 0.06203 0.07128 0.12650 3 2PX -0.07792 0.02391 0.04068 0.00869 0.14541 4 2PY -0.12687 0.01583 -0.05032 0.03453 0.08877 5 2PZ 0.04256 -0.02015 -0.02745 0.00681 -0.09643 6 3S 0.94924 -0.28821 -1.22509 0.00047 -1.56407 7 3PX -0.47645 0.17728 0.07994 0.18845 0.67601 8 3PY -0.22085 0.01595 -0.65925 0.22093 -0.01376 9 3PZ 0.25041 -0.02935 0.10936 0.02439 -0.21736 10 4XX 0.17800 -0.05360 0.20460 -0.13774 -0.16192 11 4YY -0.38692 0.04344 -0.13309 0.07020 0.24833 12 4ZZ 0.26562 0.03597 -0.08272 0.02507 -0.05619 13 4XY 0.10369 -0.02645 0.19440 -0.08587 -0.15223 14 4XZ -0.22625 0.06724 -0.10336 0.04713 0.23605 15 4YZ -0.02626 -0.00634 -0.13294 0.04279 0.02099 16 2 C 1S 0.05192 -0.00116 -0.05905 0.00736 -0.05888 17 2S 0.34748 -0.14946 -1.09693 0.22794 -0.79420 18 2PX 0.01311 0.04838 -0.19183 -0.01519 0.04614 19 2PY 0.02750 -0.02899 -0.12047 0.01996 -0.06413 20 2PZ 0.17533 0.00964 -0.05315 -0.18528 0.00010 21 3S -1.42103 0.36765 3.82504 -0.70044 3.40224 22 3PX -0.05885 0.05945 -0.99558 -0.03117 0.10742 23 3PY -0.52883 0.11990 1.94243 -0.50417 1.40606 24 3PZ 0.48049 -0.05384 0.06517 -1.02999 0.12716 25 4XX -0.39581 0.04119 0.06311 0.24351 0.20139 26 4YY 0.22618 0.04695 0.19072 -0.19302 -0.02820 27 4ZZ 0.14379 -0.02093 0.07051 -0.16839 0.00660 28 4XY -0.08179 0.09157 -0.25554 -0.00230 0.18729 29 4XZ -0.09175 -0.09823 0.37331 0.10391 -0.32464 30 4YZ 0.10857 -0.00395 0.05742 -0.43193 0.07626 31 3 C 1S -0.05192 -0.00116 0.05905 -0.00736 0.05888 32 2S -0.34748 -0.14953 1.09693 -0.22794 0.79420 33 2PX -0.01311 0.04835 0.19183 0.01519 -0.04613 34 2PY 0.02749 0.02900 -0.12047 0.01996 -0.06413 35 2PZ -0.17533 0.00964 0.05315 0.18528 -0.00009 36 3S 1.42105 0.36793 -3.82503 0.70042 -3.40225 37 3PX 0.05886 0.05934 0.99559 0.03117 -0.10742 38 3PY -0.52885 -0.12003 1.94242 -0.50414 1.40607 39 3PZ -0.48050 -0.05383 -0.06521 1.03000 -0.12719 40 4XX 0.39583 0.04120 -0.06311 -0.24351 -0.20140 41 4YY -0.22618 0.04696 -0.19071 0.19300 0.02820 42 4ZZ -0.14381 -0.02092 -0.07051 0.16841 -0.00659 43 4XY -0.08180 -0.09155 -0.25556 -0.00230 0.18730 44 4XZ 0.09175 -0.09817 -0.37331 -0.10391 0.32464 45 4YZ 0.10858 0.00394 0.05742 -0.43193 0.07626 46 4 C 1S 0.01061 0.01507 -0.00801 -0.00085 -0.03114 47 2S 0.22949 0.05186 -0.06203 -0.07128 -0.12650 48 2PX 0.07793 0.02391 -0.04068 -0.00869 -0.14541 49 2PY -0.12687 -0.01582 -0.05032 0.03453 0.08878 50 2PZ -0.04256 -0.02015 0.02745 -0.00681 0.09643 51 3S -0.94927 -0.28829 1.22510 -0.00046 1.56409 52 3PX 0.47646 0.17728 -0.07994 -0.18846 -0.67602 53 3PY -0.22086 -0.01588 -0.65925 0.22093 -0.01375 54 3PZ -0.25042 -0.02932 -0.10935 -0.02439 0.21736 55 4XX -0.17800 -0.05357 -0.20460 0.13774 0.16192 56 4YY 0.38692 0.04342 0.13309 -0.07019 -0.24833 57 4ZZ -0.26561 0.03596 0.08273 -0.02508 0.05618 58 4XY 0.10370 0.02643 0.19441 -0.08587 -0.15224 59 4XZ 0.22626 0.06723 0.10336 -0.04713 -0.23605 60 4YZ -0.02628 0.00636 -0.13294 0.04279 0.02100 61 5 H 1S -0.00963 -0.01253 0.03803 -0.00379 -0.02691 62 2S -0.08114 -0.01775 0.04360 -0.00308 0.03641 63 6 H 1S -0.13981 0.02597 0.15460 -0.02010 0.11315 64 2S 0.02481 -0.00976 0.01381 0.00927 0.03792 65 7 H 1S 0.00964 -0.01253 -0.03804 0.00379 0.02691 66 2S 0.08114 -0.01775 -0.04360 0.00308 -0.03641 67 8 H 1S 0.13981 0.02598 -0.15460 0.02010 -0.11315 68 2S -0.02481 -0.00975 -0.01381 -0.00926 -0.03792 69 9 C 1S 0.06642 -0.00213 0.01666 -0.00923 0.00819 70 2S 0.19999 -0.04758 -0.04747 -0.26276 -0.14021 71 2PX 0.00920 -0.00149 -0.01641 0.01084 -0.03176 72 2PY -0.40145 -0.01082 0.07682 -0.56547 -0.01281 73 2PZ -0.04870 0.00450 0.12585 -0.13757 0.08243 74 3S -2.37424 -0.01032 -1.76955 0.21681 -1.07670 75 3PX 0.02342 -0.01891 -0.01362 0.08639 -0.22551 76 3PY -1.14283 0.02962 -0.29856 -0.93932 -0.01943 77 3PZ 0.61056 -0.00426 0.99312 -0.99684 0.67905 78 4XX 0.50710 0.02069 0.11105 0.04391 0.09636 79 4YY -0.63332 0.00663 0.11754 -0.89888 -0.03024 80 4ZZ 0.05226 -0.01622 -0.14112 0.70394 -0.01219 81 4XY -0.02625 -0.01367 0.01712 0.01136 -0.12156 82 4XZ -0.04281 0.01927 0.11020 -0.04679 0.06409 83 4YZ 0.10051 0.02368 0.24376 0.02407 -0.13112 84 10 H 1S 0.11978 0.02767 0.11668 -0.10161 -0.04896 85 2S -0.29832 -0.00797 -0.26160 0.11127 -0.09552 86 11 C 1S -0.06642 -0.00213 -0.01666 0.00923 -0.00819 87 2S -0.20000 -0.04758 0.04748 0.26276 0.14023 88 2PX -0.00920 -0.00149 0.01641 -0.01084 0.03176 89 2PY -0.40144 0.01082 0.07681 -0.56547 -0.01282 90 2PZ 0.04870 0.00451 -0.12586 0.13758 -0.08243 91 3S 2.37427 -0.01049 1.76952 -0.21680 1.07669 92 3PX -0.02343 -0.01890 0.01362 -0.08639 0.22551 93 3PY -1.14285 -0.02957 -0.29858 -0.93929 -0.01944 94 3PZ -0.61055 -0.00417 -0.99309 0.99686 -0.67904 95 4XX -0.50711 0.02070 -0.11104 -0.04391 -0.09636 96 4YY 0.63332 0.00663 -0.11753 0.89888 0.03023 97 4ZZ -0.05226 -0.01622 0.14110 -0.70394 0.01219 98 4XY -0.02625 0.01367 0.01712 0.01136 -0.12157 99 4XZ 0.04281 0.01929 -0.11020 0.04679 -0.06409 100 4YZ 0.10048 -0.02370 0.24377 0.02402 -0.13112 101 12 H 1S -0.11978 0.02768 -0.11668 0.10161 0.04896 102 2S 0.29833 -0.00799 0.26159 -0.11127 0.09551 103 13 H 1S 0.08174 -0.03920 0.05966 -0.04566 0.02137 104 2S 0.14775 0.05745 -0.41790 0.20893 -0.20679 105 14 H 1S -0.08173 -0.03919 -0.05966 0.04566 -0.02137 106 2S -0.14775 0.05743 0.41790 -0.20893 0.20679 107 15 C 1S 0.01857 0.01471 -0.08630 -0.00394 -0.06686 108 2S 0.26980 0.00960 -0.65839 -0.09819 -0.73327 109 2PX -0.14168 0.16289 0.08892 0.09899 -0.07647 110 2PY -0.02687 -0.10326 0.01432 0.01268 -0.14206 111 2PZ 0.02655 -0.01147 0.05916 -0.02245 -0.07718 112 3S -1.12974 -0.44548 4.62285 -0.00342 4.09081 113 3PX -0.23096 0.23675 0.30655 0.45307 -0.30001 114 3PY 0.02630 -0.06145 -0.83183 0.25024 -1.31559 115 3PZ -0.80100 -0.18113 1.60915 0.11816 1.48454 116 4XX -0.02006 -0.09185 0.27449 0.08871 -0.14086 117 4YY 0.14456 -0.04666 -0.19768 -0.07917 0.43252 118 4ZZ -0.16189 0.14015 -0.03523 -0.00221 -0.10832 119 4XY -0.30733 0.25612 0.21700 0.19100 -0.17590 120 4XZ -0.16666 0.11027 0.21109 0.19720 -0.25758 121 4YZ -0.07698 -0.06422 -0.09836 0.05517 -0.04779 122 16 H 1S -0.01333 -0.04454 -0.07685 0.03215 -0.01071 123 2S -0.18544 0.01531 0.18796 0.03281 0.28693 124 17 C 1S -0.01857 0.01470 0.08630 0.00394 0.06686 125 2S -0.26979 0.00956 0.65838 0.09819 0.73326 126 2PX 0.14168 0.16290 -0.08891 -0.09900 0.07647 127 2PY -0.02687 0.10325 0.01433 0.01268 -0.14207 128 2PZ -0.02654 -0.01146 -0.05916 0.02245 0.07718 129 3S 1.12971 -0.44515 -4.62285 0.00345 -4.09079 130 3PX 0.23095 0.23678 -0.30653 -0.45308 0.30002 131 3PY 0.02632 0.06147 -0.83187 0.25024 -1.31562 132 3PZ 0.80099 -0.18099 -1.60913 -0.11815 -1.48450 133 4XX 0.02005 -0.09183 -0.27449 -0.08869 0.14086 134 4YY -0.14456 -0.04668 0.19767 0.07917 -0.43251 135 4ZZ 0.16189 0.14015 0.03524 0.00220 0.10833 136 4XY -0.30733 -0.25615 0.21697 0.19100 -0.17589 137 4XZ 0.16667 0.11029 -0.21110 -0.19721 0.25758 138 4YZ -0.07697 0.06420 -0.09836 0.05517 -0.04779 139 18 H 1S 0.01333 -0.04453 0.07685 -0.03215 0.01071 140 2S 0.18543 0.01533 -0.18795 -0.03280 -0.28692 141 19 C 1S 0.00000 0.06243 0.00000 0.00000 0.00000 142 2S 0.00000 -0.26078 -0.00001 0.00000 0.00000 143 2PX 0.00000 -0.24350 -0.00001 0.00000 0.00001 144 2PY 0.10926 -0.00001 0.55064 0.13775 0.62514 145 2PZ 0.00000 0.24010 0.00001 0.00000 -0.00001 146 3S 0.00002 -1.65338 -0.00006 -0.00003 0.00005 147 3PX 0.00001 -0.17254 0.00001 -0.00001 0.00002 148 3PY 0.03422 -0.00001 0.42675 0.22506 0.47170 149 3PZ 0.00000 0.17971 0.00001 0.00000 0.00000 150 4XX 0.00000 0.50993 0.00003 0.00001 0.00000 151 4YY 0.00001 -0.86125 -0.00005 -0.00001 0.00001 152 4ZZ 0.00000 0.46028 0.00002 0.00000 -0.00001 153 4XY 0.00524 -0.00002 0.50866 0.16650 0.44802 154 4XZ 0.00000 -0.01337 0.00000 0.00000 -0.00001 155 4YZ -0.06009 0.00001 -0.28492 -0.11250 -0.41419 156 20 H 1S 0.00000 -0.06194 0.00000 0.00000 0.00000 157 2S 0.00000 0.22819 0.00001 0.00000 -0.00001 158 21 H 1S 0.00000 -0.05435 0.00000 0.00000 0.00000 159 2S 0.00000 0.23924 0.00001 0.00000 0.00000 160 22 O 1S -0.00513 -0.05269 -0.01953 -0.00460 -0.03202 161 2S -0.02929 -0.46866 -0.56856 -0.02056 -0.62348 162 2PX 0.01675 0.02179 -0.01555 -0.00615 -0.01770 163 2PY -0.01215 0.04496 -0.03250 0.00211 0.01270 164 2PZ -0.00153 0.00028 -0.00657 -0.00163 -0.02712 165 3S -0.06368 1.77105 1.89344 0.04826 2.19762 166 3PX -0.08628 -0.04450 0.23275 -0.21063 0.34101 167 3PY 0.07139 0.47813 0.73616 0.09965 0.67101 168 3PZ -0.08289 0.19045 0.22462 0.16666 0.28779 169 4XX 0.07909 0.20865 -0.18550 -0.16234 0.08891 170 4YY -0.04979 -0.29130 0.33739 0.13752 0.18799 171 4ZZ -0.02953 -0.13642 -0.10569 -0.00584 -0.29290 172 4XY -0.05428 -0.37485 -0.07003 -0.09519 -0.26956 173 4XZ -0.18181 -0.47366 -0.12695 0.02475 -0.03961 174 4YZ 0.06049 0.32640 0.20736 0.05195 0.31612 175 23 O 1S 0.00513 -0.05269 0.01953 0.00460 0.03202 176 2S 0.02930 -0.46870 0.56854 0.02056 0.62350 177 2PX -0.01675 0.02179 0.01555 0.00615 0.01770 178 2PY -0.01216 -0.04495 -0.03250 0.00211 0.01270 179 2PZ 0.00153 0.00028 0.00657 0.00163 0.02713 180 3S 0.06367 1.77119 -1.89335 -0.04826 -2.19770 181 3PX 0.08629 -0.04447 -0.23277 0.21060 -0.34100 182 3PY 0.07141 -0.47818 0.73614 0.09963 0.67103 183 3PZ 0.08287 0.19046 -0.22459 -0.16665 -0.28780 184 4XX -0.07908 0.20864 0.18551 0.16232 -0.08891 185 4YY 0.04978 -0.29128 -0.33742 -0.13751 -0.18798 186 4ZZ 0.02952 -0.13642 0.10569 0.00585 0.29290 187 4XY -0.05428 0.37484 -0.06999 -0.09518 -0.26957 188 4XZ 0.18182 -0.47367 0.12691 -0.02475 0.03963 189 4YZ 0.06049 -0.32640 0.20733 0.05195 0.31613 176 177 178 179 180 V V V V V Eigenvalues -- 2.93728 2.97039 3.14581 4.02867 4.18226 1 1 C 1S 0.02523 0.00520 -0.03798 -0.09290 -0.21267 2 2S 0.09060 0.01113 -0.16364 0.71506 1.26040 3 2PX 0.02773 -0.00023 -0.11095 -0.01141 0.02164 4 2PY 0.03269 0.01101 -0.04429 0.02596 0.01746 5 2PZ -0.02872 -0.00256 0.08576 -0.01725 0.00205 6 3S -0.50440 0.15620 1.93674 0.04139 0.62340 7 3PX 0.33358 0.16496 -0.79169 0.22252 0.03860 8 3PY 0.00286 0.22722 0.40740 -0.00999 -0.05544 9 3PZ 0.00243 -0.06473 -0.08151 0.02270 -0.06763 10 4XX -0.09654 -0.03835 0.08867 -0.42932 -0.82317 11 4YY 0.06629 0.10605 -0.16438 -0.33730 -0.72622 12 4ZZ 0.08830 -0.04799 0.01323 -0.38989 -0.84234 13 4XY -0.02827 0.02802 0.00787 -0.00360 0.04100 14 4XZ 0.04035 0.12775 -0.07727 0.00327 -0.01993 15 4YZ -0.02282 0.00299 0.05410 -0.01942 -0.01128 16 2 C 1S -0.00729 0.04249 0.06413 -0.04908 -0.15475 17 2S -0.13786 0.08264 1.05917 0.26778 0.77941 18 2PX 0.01886 0.05551 0.06629 -0.02905 0.02054 19 2PY -0.03458 -0.04489 0.11812 -0.01154 -0.00886 20 2PZ 0.02099 -0.20129 0.04504 -0.03319 0.01206 21 3S 0.59086 -1.29837 -3.93800 0.30298 0.56222 22 3PX 0.09267 0.19343 0.53067 0.10198 -0.01499 23 3PY 0.24178 -0.52159 -1.85051 0.06902 0.16772 24 3PZ -0.19868 -0.58028 0.30746 -0.10438 -0.02489 25 4XX -0.00150 0.20749 -0.20889 -0.12197 -0.46323 26 4YY -0.02838 0.35580 -0.02765 -0.20111 -0.64356 27 4ZZ 0.06007 -0.52023 -0.11370 -0.17380 -0.45791 28 4XY 0.08826 0.08041 0.01979 0.02856 0.01762 29 4XZ -0.11260 -0.04639 0.01197 -0.00004 -0.02174 30 4YZ -0.03758 -0.12411 0.09842 -0.03717 -0.00024 31 3 C 1S -0.00728 -0.04249 -0.06413 -0.04908 -0.15475 32 2S -0.13785 -0.08264 -1.05916 0.26778 0.77940 33 2PX 0.01887 -0.05551 -0.06629 -0.02906 0.02054 34 2PY 0.03458 -0.04488 0.11812 0.01153 0.00886 35 2PZ 0.02100 0.20129 -0.04505 -0.03319 0.01205 36 3S 0.59087 1.29836 3.93799 0.30304 0.56226 37 3PX 0.09269 -0.19343 -0.53066 0.10197 -0.01499 38 3PY -0.24180 -0.52157 -1.85052 -0.06905 -0.16774 39 3PZ -0.19865 0.58030 -0.30742 -0.10436 -0.02489 40 4XX -0.00151 -0.20749 0.20889 -0.12198 -0.46322 41 4YY -0.02837 -0.35581 0.02765 -0.20112 -0.64356 42 4ZZ 0.06008 0.52024 0.11370 -0.17381 -0.45791 43 4XY -0.08827 0.08041 0.01978 -0.02856 -0.01762 44 4XZ -0.11261 0.04639 -0.01197 -0.00003 -0.02174 45 4YZ 0.03757 -0.12409 0.09842 0.03716 0.00025 46 4 C 1S 0.02523 -0.00520 0.03798 -0.09290 -0.21267 47 2S 0.09060 -0.01113 0.16364 0.71506 1.26042 48 2PX 0.02773 0.00023 0.11095 -0.01141 0.02164 49 2PY -0.03269 0.01101 -0.04429 -0.02596 -0.01746 50 2PZ -0.02872 0.00256 -0.08576 -0.01725 0.00205 51 3S -0.50440 -0.15620 -1.93675 0.04139 0.62337 52 3PX 0.33357 -0.16496 0.79169 0.22251 0.03863 53 3PY -0.00287 0.22723 0.40739 0.00999 0.05545 54 3PZ 0.00243 0.06473 0.08150 0.02270 -0.06763 55 4XX -0.09655 0.03836 -0.08867 -0.42932 -0.82317 56 4YY 0.06629 -0.10605 0.16438 -0.33730 -0.72622 57 4ZZ 0.08830 0.04798 -0.01324 -0.38990 -0.84235 58 4XY 0.02828 0.02801 0.00787 0.00360 -0.04100 59 4XZ 0.04035 -0.12775 0.07727 0.00327 -0.01993 60 4YZ 0.02282 0.00300 0.05409 0.01942 0.01128 61 5 H 1S -0.00125 -0.02759 -0.00096 0.03549 0.09796 62 2S -0.06843 -0.01433 0.06623 -0.15384 -0.19976 63 6 H 1S 0.04047 0.01360 -0.18521 0.07809 0.07101 64 2S 0.00341 -0.06083 -0.03996 -0.08882 -0.21073 65 7 H 1S -0.00125 0.02759 0.00096 0.03549 0.09796 66 2S -0.06843 0.01433 -0.06623 -0.15383 -0.19977 67 8 H 1S 0.04047 -0.01360 0.18521 0.07809 0.07102 68 2S 0.00341 0.06083 0.03996 -0.08882 -0.21073 69 9 C 1S -0.00600 -0.03737 -0.01068 0.04077 -0.16175 70 2S 0.00134 -0.05803 0.22840 -0.39015 1.15671 71 2PX -0.02232 0.00037 0.02481 -0.00255 0.00990 72 2PY 0.02468 -0.01553 0.06121 -0.05009 0.06184 73 2PZ 0.01653 -0.03294 -0.08450 -0.00556 -0.01001 74 3S 0.04402 1.42072 1.30960 -0.05854 0.25838 75 3PX -0.01224 0.06633 0.09245 -0.06044 -0.01920 76 3PY -0.06070 -0.00224 0.35760 0.06531 -0.10724 77 3PZ -0.00095 -1.09511 -0.61217 -0.06719 0.14137 78 4XX 0.01598 -0.16005 -0.12125 0.18076 -0.64816 79 4YY -0.04880 0.00791 0.10702 0.19093 -0.62414 80 4ZZ -0.00053 0.08984 -0.09347 0.19972 -0.63636 81 4XY -0.00293 -0.07654 0.03781 -0.00623 -0.00460 82 4XZ 0.03791 -0.03676 -0.06469 0.04430 0.00243 83 4YZ -0.00255 0.82988 0.05903 0.02092 0.04123 84 10 H 1S -0.00393 0.32509 0.04177 -0.01295 0.07227 85 2S -0.01187 0.07054 0.13541 0.08117 -0.20301 86 11 C 1S -0.00600 0.03737 0.01068 0.04077 -0.16175 87 2S 0.00135 0.05803 -0.22841 -0.39010 1.15670 88 2PX -0.02232 -0.00037 -0.02481 -0.00255 0.00990 89 2PY -0.02468 -0.01552 0.06121 0.05009 -0.06184 90 2PZ 0.01653 0.03294 0.08450 -0.00556 -0.01000 91 3S 0.04399 -1.42072 -1.30958 -0.05860 0.25837 92 3PX -0.01225 -0.06633 -0.09245 -0.06043 -0.01920 93 3PY 0.06069 -0.00222 0.35761 -0.06530 0.10724 94 3PZ -0.00092 1.09511 0.61214 -0.06715 0.14137 95 4XX 0.01598 0.16005 0.12124 0.18074 -0.64815 96 4YY -0.04880 -0.00787 -0.10702 0.19090 -0.62413 97 4ZZ -0.00054 -0.08988 0.09347 0.19970 -0.63635 98 4XY 0.00293 -0.07654 0.03781 0.00623 0.00460 99 4XZ 0.03792 0.03677 0.06469 0.04430 0.00244 100 4YZ 0.00256 0.82988 0.05903 -0.02091 -0.04124 101 12 H 1S -0.00393 -0.32509 -0.04177 -0.01294 0.07226 102 2S -0.01187 -0.07054 -0.13540 0.08116 -0.20301 103 13 H 1S 0.01733 0.14762 0.00022 0.02835 0.11248 104 2S 0.07224 -0.03761 0.40040 0.00094 -0.10932 105 14 H 1S 0.01733 -0.14762 -0.00022 0.02835 0.11248 106 2S 0.07223 0.03761 -0.40040 0.00094 -0.10933 107 15 C 1S 0.05454 0.01427 0.10417 -0.04910 -0.11095 108 2S -0.13139 0.11770 0.47549 0.45800 0.68059 109 2PX 0.38458 -0.03779 0.33464 0.05575 0.02689 110 2PY -0.11892 -0.00205 -0.17042 -0.05229 -0.00521 111 2PZ -0.11257 -0.02460 -0.12743 -0.02192 -0.01051 112 3S -1.40027 -0.85690 -5.27365 -0.88612 0.33923 113 3PX 0.69289 -0.04885 0.79668 0.51901 -0.23927 114 3PY -0.25006 0.45931 0.35249 -0.09605 0.02647 115 3PZ -0.44351 0.00937 -2.01405 -0.22474 0.03253 116 4XX -0.40875 -0.08365 -0.64511 -0.25574 -0.47358 117 4YY 0.23226 -0.00251 0.40018 -0.16650 -0.37865 118 4ZZ 0.23781 0.08805 0.17601 -0.17774 -0.44068 119 4XY 0.23909 -0.23616 0.18562 -0.04601 0.06585 120 4XZ 0.39525 -0.00671 0.26565 0.06222 0.01870 121 4YZ -0.09776 0.05102 -0.07600 0.01627 0.02289 122 16 H 1S -0.04754 0.03131 -0.01598 0.05834 0.05027 123 2S 0.01959 0.05850 -0.15436 0.01687 -0.08443 124 17 C 1S 0.05454 -0.01427 -0.10418 -0.04910 -0.11095 125 2S -0.13140 -0.11770 -0.47548 0.45797 0.68056 126 2PX 0.38457 0.03779 -0.33464 0.05574 0.02689 127 2PY 0.11892 -0.00205 -0.17042 0.05229 0.00521 128 2PZ -0.11257 0.02461 0.12743 -0.02192 -0.01051 129 3S -1.40025 0.85690 5.27367 -0.88605 0.33932 130 3PX 0.69288 0.04885 -0.79671 0.51901 -0.23931 131 3PY 0.25007 0.45931 0.35253 0.09606 -0.02645 132 3PZ -0.44350 -0.00938 2.01403 -0.22472 0.03257 133 4XX -0.40875 0.08365 0.64513 -0.25573 -0.47357 134 4YY 0.23227 0.00251 -0.40019 -0.16649 -0.37864 135 4ZZ 0.23782 -0.08805 -0.17603 -0.17773 -0.44067 136 4XY -0.23907 -0.23616 0.18562 0.04601 -0.06585 137 4XZ 0.39523 0.00672 -0.26564 0.06222 0.01870 138 4YZ 0.09776 0.05102 -0.07599 -0.01627 -0.02289 139 18 H 1S -0.04754 -0.03131 0.01598 0.05834 0.05027 140 2S 0.01959 -0.05850 0.15435 0.01687 -0.08442 141 19 C 1S -0.05896 0.00000 0.00000 -0.11557 0.09173 142 2S 0.09366 0.00000 0.00000 0.92834 -0.49119 143 2PX 0.24881 0.00000 0.00000 -0.12781 0.06089 144 2PY 0.00000 -0.09007 0.25957 0.00000 0.00000 145 2PZ -0.24972 0.00000 0.00000 0.08126 -0.02341 146 3S 1.94920 -0.00001 -0.00003 -1.94062 0.04126 147 3PX 0.41661 -0.00001 -0.00001 -0.58753 -0.03572 148 3PY 0.00000 -0.09992 0.77046 0.00000 -0.00001 149 3PZ -0.36774 0.00000 0.00000 0.56854 -0.11486 150 4XX -0.17820 0.00000 0.00000 -0.54009 0.35234 151 4YY 0.34451 0.00000 0.00000 -0.36540 0.31144 152 4ZZ -0.09854 0.00000 0.00000 -0.51923 0.35173 153 4XY 0.00001 -0.10942 0.26775 0.00000 0.00000 154 4XZ -0.20498 0.00000 0.00000 0.04963 0.01454 155 4YZ 0.00000 0.02794 -0.26384 0.00000 0.00000 156 20 H 1S -0.09699 0.00000 0.00000 0.22329 -0.03547 157 2S -0.08690 0.00000 0.00000 -0.08552 0.06939 158 21 H 1S -0.01817 0.00000 0.00000 0.21014 -0.07841 159 2S -0.09305 0.00000 0.00000 0.01564 0.00697 160 22 O 1S -0.00925 -0.00505 -0.01581 -0.36599 0.08711 161 2S -0.19303 0.05570 0.61130 -0.39869 0.08845 162 2PX -0.05784 -0.01112 0.03065 -0.05767 0.05123 163 2PY 0.05001 0.02629 -0.02000 -0.11146 0.02813 164 2PZ 0.02175 0.00574 -0.00472 -0.00220 -0.01153 165 3S 0.56838 -0.11741 -1.85967 4.55141 -1.02942 166 3PX 1.35458 0.10904 -1.72762 0.32612 -0.04969 167 3PY -0.37051 -0.21759 -0.03393 0.87295 -0.16697 168 3PZ -0.60729 -0.05312 0.57757 0.03567 -0.01027 169 4XX 0.58613 0.12614 -0.69832 -1.08018 0.32586 170 4YY -0.42526 -0.15471 0.25130 -1.11998 0.24858 171 4ZZ -0.12002 -0.03934 0.03107 -1.26171 0.30790 172 4XY 0.57974 -0.06583 -0.44640 -0.01873 0.05896 173 4XZ -0.19930 0.01073 0.20943 -0.08320 -0.02876 174 4YZ -0.31594 -0.00453 0.23466 0.08943 -0.03579 175 23 O 1S -0.00925 0.00505 0.01581 -0.36599 0.08710 176 2S -0.19303 -0.05571 -0.61130 -0.39870 0.08843 177 2PX -0.05784 0.01112 -0.03065 -0.05767 0.05123 178 2PY -0.05001 0.02629 -0.02000 0.11147 -0.02813 179 2PZ 0.02175 -0.00574 0.00472 -0.00220 -0.01153 180 3S 0.56840 0.11742 1.85967 4.55144 -1.02926 181 3PX 1.35460 -0.10904 1.72759 0.32612 -0.04966 182 3PY 0.37049 -0.21759 -0.03396 -0.87296 0.16695 183 3PZ -0.60731 0.05313 -0.57757 0.03567 -0.01028 184 4XX 0.58613 -0.12614 0.69829 -1.08018 0.32583 185 4YY -0.42526 0.15472 -0.25128 -1.11999 0.24855 186 4ZZ -0.12003 0.03935 -0.03107 -1.26171 0.30786 187 4XY -0.57975 -0.06582 -0.44640 0.01872 -0.05896 188 4XZ -0.19930 -0.01073 -0.20943 -0.08321 -0.02876 189 4YZ 0.31594 -0.00453 0.23466 -0.08943 0.03579 181 182 183 184 185 V V V V V Eigenvalues -- 4.20414 4.27530 4.29375 4.41846 4.42206 1 1 C 1S 0.02256 0.11874 0.22024 0.06610 -0.14779 2 2S -0.60205 -0.52234 -1.07973 -0.19892 0.91468 3 2PX -0.03096 -0.02143 -0.05904 -0.01320 0.05555 4 2PY 0.01273 0.01115 -0.00213 0.01911 -0.04295 5 2PZ 0.06569 0.02202 0.00718 0.03463 0.01035 6 3S 1.48168 -0.62161 -1.19924 -0.32996 0.30929 7 3PX -0.79199 0.11269 0.20836 0.06155 0.04789 8 3PY 0.49799 -0.00951 0.08976 -0.00467 -0.06151 9 3PZ -0.11088 -0.11644 0.03686 -0.16275 -0.39895 10 4XX 0.24689 0.42517 0.82013 0.20390 -0.57965 11 4YY 0.22043 0.38623 0.72655 0.20103 -0.65557 12 4ZZ 0.22040 0.42154 0.84956 0.19987 -0.58657 13 4XY -0.02342 0.00528 0.01788 -0.02946 0.03332 14 4XZ -0.04488 0.02779 -0.03272 0.05620 -0.01659 15 4YZ 0.02371 -0.00669 -0.01139 0.00577 -0.02602 16 2 C 1S 0.08138 -0.00239 -0.07315 0.09692 -0.12911 17 2S 0.48339 -0.10969 0.46199 -0.52157 0.03015 18 2PX 0.10210 -0.02041 -0.06606 -0.01531 0.02470 19 2PY 0.04386 0.00054 -0.00756 0.01897 -0.08225 20 2PZ 0.01216 0.03046 -0.00257 0.02633 0.02773 21 3S -2.87902 0.17142 0.27424 -0.60454 1.21369 22 3PX 0.30024 0.02751 0.26388 0.06577 0.02450 23 3PY -1.43489 0.11848 -0.07040 -0.11787 0.80173 24 3PZ -0.03604 -0.00481 -0.12053 -0.20777 -0.00979 25 4XX -0.05958 0.00156 -0.29676 0.33833 -0.33719 26 4YY 0.06947 0.01658 -0.30746 0.37933 -0.30430 27 4ZZ 0.02892 0.10303 -0.26920 0.43777 -0.20309 28 4XY 0.03981 -0.02894 -0.05893 0.01852 0.01361 29 4XZ -0.01135 0.01716 0.10930 -0.01233 -0.02766 30 4YZ -0.01011 0.05078 -0.02400 0.04597 0.05348 31 3 C 1S -0.08137 -0.00238 -0.07315 0.09689 0.12914 32 2S -0.48343 -0.10967 0.46200 -0.52158 -0.03029 33 2PX -0.10211 -0.02040 -0.06606 -0.01531 -0.02471 34 2PY 0.04386 -0.00055 0.00756 -0.01896 -0.08226 35 2PZ -0.01216 0.03045 -0.00257 0.02634 -0.02772 36 3S 2.87901 0.17124 0.27419 -0.60427 -1.21384 37 3PX -0.30024 0.02753 0.26389 0.06578 -0.02447 38 3PY -1.43490 -0.11840 0.07043 0.11769 0.80176 39 3PZ 0.03607 -0.00480 -0.12053 -0.20777 0.00971 40 4XX 0.05961 0.00157 -0.29676 0.33826 0.33728 41 4YY -0.06944 0.01659 -0.30746 0.37927 0.30440 42 4ZZ -0.02889 0.10305 -0.26920 0.43774 0.20320 43 4XY 0.03982 0.02894 0.05894 -0.01852 0.01361 44 4XZ 0.01136 0.01716 0.10929 -0.01234 0.02766 45 4YZ -0.01012 -0.05078 0.02400 -0.04598 0.05347 46 4 C 1S -0.02254 0.11874 0.22024 0.06607 0.14781 47 2S 0.60196 -0.52239 -1.07975 -0.19874 -0.91473 48 2PX 0.03096 -0.02144 -0.05904 -0.01319 -0.05555 49 2PY 0.01273 -0.01115 0.00213 -0.01910 -0.04295 50 2PZ -0.06569 0.02203 0.00718 0.03464 -0.01034 51 3S -1.48176 -0.62154 -1.19920 -0.32993 -0.30938 52 3PX 0.79200 0.11264 0.20833 0.06155 -0.04788 53 3PY 0.49798 0.00949 -0.08978 0.00469 -0.06150 54 3PZ 0.11087 -0.11645 0.03685 -0.16286 0.39891 55 4XX -0.24683 0.42519 0.82014 0.20379 0.57970 56 4YY -0.22036 0.38625 0.72655 0.20090 0.65562 57 4ZZ -0.22033 0.42156 0.84957 0.19975 0.58662 58 4XY -0.02342 -0.00528 -0.01788 0.02945 0.03333 59 4XZ 0.04488 0.02779 -0.03272 0.05619 0.01661 60 4YZ 0.02370 0.00669 0.01139 -0.00577 -0.02602 61 5 H 1S -0.01622 -0.02178 -0.04729 -0.00752 0.10840 62 2S 0.22317 0.11324 0.14386 0.09339 -0.09143 63 6 H 1S -0.16674 -0.02252 -0.04021 -0.00958 0.00331 64 2S 0.01339 0.05540 0.28651 -0.05593 -0.25706 65 7 H 1S 0.01622 -0.02178 -0.04729 -0.00749 -0.10840 66 2S -0.22315 0.11326 0.14387 0.09338 0.09146 67 8 H 1S 0.16673 -0.02253 -0.04021 -0.00959 -0.00331 68 2S -0.01337 0.05540 0.28651 -0.05599 0.25705 69 9 C 1S 0.06588 -0.20704 -0.00594 -0.23699 -0.27309 70 2S -0.44272 1.18390 0.00772 1.11969 1.48911 71 2PX 0.04205 0.00081 -0.00343 0.01451 0.00377 72 2PY 0.07856 0.03665 -0.01104 -0.00089 -0.23395 73 2PZ -0.04619 0.06961 -0.02079 0.11139 0.09892 74 3S 0.95472 0.56900 0.07188 1.09686 1.25378 75 3PX 0.03666 -0.01417 0.02179 -0.05107 -0.02485 76 3PY 0.21229 0.05987 -0.01683 0.10408 0.31800 77 3PZ -0.77199 -0.11265 -0.02681 -0.44374 0.09323 78 4XX 0.20612 -0.77291 -0.01694 -0.87703 -1.02867 79 4YY 0.37603 -0.72949 -0.01227 -0.77265 -1.27702 80 4ZZ 0.31209 -0.82237 0.01033 -0.89499 -1.04388 81 4XY -0.00996 0.00136 0.02269 -0.00267 -0.01116 82 4XZ -0.04427 0.00255 -0.04761 0.03923 -0.00023 83 4YZ 0.01067 0.00311 0.02866 -0.00095 0.00584 84 10 H 1S -0.00686 0.10049 0.00506 0.11250 0.10091 85 2S 0.23856 -0.11125 -0.00582 -0.04591 -0.22553 86 11 C 1S -0.06590 -0.20703 -0.00594 -0.23706 0.27304 87 2S 0.44279 1.18385 0.00774 1.12007 -1.48887 88 2PX -0.04206 0.00081 -0.00343 0.01451 -0.00377 89 2PY 0.07856 -0.03666 0.01104 0.00095 -0.23395 90 2PZ 0.04620 0.06961 -0.02079 0.11141 -0.09889 91 3S -0.95467 0.56903 0.07191 1.09719 -1.25353 92 3PX -0.03665 -0.01417 0.02179 -0.05106 0.02483 93 3PY 0.21231 -0.05988 0.01682 -0.10418 0.31797 94 3PZ 0.77197 -0.11269 -0.02682 -0.44373 -0.09334 95 4XX -0.20616 -0.77288 -0.01695 -0.87729 1.02849 96 4YY -0.37607 -0.72945 -0.01228 -0.77297 1.27686 97 4ZZ -0.31214 -0.82234 0.01032 -0.89525 1.04369 98 4XY -0.00996 -0.00136 -0.02269 0.00268 -0.01116 99 4XZ 0.04428 0.00254 -0.04761 0.03923 0.00024 100 4YZ 0.01067 -0.00312 -0.02866 0.00095 0.00584 101 12 H 1S 0.00686 0.10049 0.00506 0.11253 -0.10089 102 2S -0.23856 -0.11123 -0.00582 -0.04597 0.22552 103 13 H 1S 0.02218 -0.00216 0.02694 -0.03097 -0.06431 104 2S 0.28897 0.04877 -0.09928 0.09858 -0.17115 105 14 H 1S -0.02219 -0.00216 0.02694 -0.03099 0.06430 106 2S -0.28896 0.04879 -0.09928 0.09854 0.17118 107 15 C 1S -0.05929 -0.00926 -0.26561 0.12464 0.05870 108 2S 1.24979 0.25858 1.29722 -0.56462 -0.42845 109 2PX 0.11885 0.01244 0.03220 0.00841 0.04731 110 2PY 0.04353 -0.05275 0.00658 -0.03024 -0.01557 111 2PZ -0.03294 0.02190 -0.05704 0.04514 0.00342 112 3S -4.31430 -0.19584 0.89699 -0.87736 -0.32642 113 3PX 1.35083 0.17456 0.20872 0.24780 0.68855 114 3PY 0.64006 0.12451 -0.11636 -0.07140 -0.13349 115 3PZ -1.76223 -0.30521 0.07524 -0.25128 0.00265 116 4XX -0.65359 -0.12449 -1.02826 0.49751 0.26343 117 4YY -0.50676 -0.06712 -0.86138 0.42884 0.26126 118 4ZZ -0.42263 -0.08884 -1.01764 0.44421 0.25684 119 4XY -0.03742 -0.01073 0.03774 -0.05053 -0.06095 120 4XZ 0.07724 0.03155 0.03214 -0.03757 -0.01063 121 4YZ 0.02998 -0.00699 0.00603 -0.02736 -0.03221 122 16 H 1S 0.10134 -0.02149 0.11265 -0.03752 -0.01631 123 2S -0.35890 -0.13315 -0.24137 0.06177 0.09466 124 17 C 1S 0.05929 -0.00927 -0.26561 0.12465 -0.05867 125 2S -1.24977 0.25866 1.29725 -0.56470 0.42833 126 2PX -0.11885 0.01245 0.03221 0.00842 -0.04730 127 2PY 0.04353 0.05275 -0.00658 0.03024 -0.01556 128 2PZ 0.03293 0.02190 -0.05704 0.04514 -0.00341 129 3S 4.31432 -0.19606 0.89689 -0.87746 0.32620 130 3PX -1.35085 0.17463 0.20876 0.24798 -0.68849 131 3PY 0.64009 -0.12455 0.11635 0.07143 -0.13347 132 3PZ 1.76219 -0.30531 0.07519 -0.25128 -0.00271 133 4XX 0.65358 -0.12453 -1.02827 0.49757 -0.26332 134 4YY 0.50675 -0.06716 -0.86140 0.42889 -0.26116 135 4ZZ 0.42261 -0.08887 -1.01764 0.44426 -0.25674 136 4XY -0.03741 0.01073 -0.03774 0.05054 -0.06094 137 4XZ -0.07724 0.03156 0.03214 -0.03757 0.01062 138 4YZ 0.02998 0.00699 -0.00603 0.02737 -0.03221 139 18 H 1S -0.10134 -0.02149 0.11265 -0.03752 0.01631 140 2S 0.35888 -0.13318 -0.24138 0.06179 -0.09465 141 19 C 1S -0.00001 -0.36145 0.16218 0.25189 0.00003 142 2S 0.00005 2.14694 -0.71074 -1.34490 -0.00017 143 2PX 0.00000 -0.11649 0.05186 0.06473 0.00001 144 2PY -0.06499 0.00000 0.00000 0.00000 -0.03516 145 2PZ 0.00000 0.12080 -0.02591 -0.00372 0.00000 146 3S 0.00000 1.26140 -1.21804 -2.30869 -0.00032 147 3PX -0.00002 -0.24020 -0.28324 -0.49466 -0.00007 148 3PY -0.36040 0.00001 0.00000 0.00003 -0.20686 149 3PZ 0.00000 0.13965 0.02094 0.14449 0.00002 150 4XX -0.00003 -1.41258 0.53671 0.99047 0.00013 151 4YY -0.00003 -1.57824 0.66321 1.11525 0.00014 152 4ZZ -0.00003 -1.43756 0.59684 0.91521 0.00012 153 4XY 0.02765 0.00000 0.00000 0.00000 0.00610 154 4XZ 0.00000 0.08789 0.02095 -0.00167 0.00000 155 4YZ -0.12344 0.00000 0.00000 0.00001 -0.05356 156 20 H 1S 0.00001 0.15105 0.00109 0.10740 0.00002 157 2S 0.00000 -0.45948 0.26554 0.26174 0.00004 158 21 H 1S 0.00000 0.08881 -0.02002 -0.02759 0.00000 159 2S -0.00001 -0.41993 0.11435 0.21455 0.00003 160 22 O 1S 0.39621 -0.00462 -0.05518 -0.18468 0.16243 161 2S 0.71615 -0.16298 -0.07430 -0.25012 0.24482 162 2PX 0.08708 -0.03137 0.03839 -0.04230 0.07088 163 2PY 0.16095 0.03953 -0.01592 -0.10127 0.07878 164 2PZ 0.00464 0.02442 -0.02092 -0.01374 0.00491 165 3S -5.72123 0.35093 0.75140 2.67663 -2.08715 166 3PX -1.25065 0.08123 0.14676 0.22106 -0.29138 167 3PY -0.82586 0.29784 0.07834 0.39414 -0.27074 168 3PZ 0.22120 0.06323 -0.04778 0.06271 0.03582 169 4XX 1.01786 0.03653 -0.03512 -0.64867 0.53373 170 4YY 1.25846 0.20011 -0.28678 -0.66957 0.53003 171 4ZZ 1.42768 -0.03608 -0.16550 -0.63382 0.56740 172 4XY -0.17884 -0.09767 0.11147 0.06003 -0.01253 173 4XZ 0.18914 -0.07464 -0.06419 0.07979 0.02341 174 4YZ 0.02447 0.13495 -0.05392 -0.03574 -0.01499 175 23 O 1S -0.39621 -0.00460 -0.05517 -0.18463 -0.16248 176 2S -0.71616 -0.16294 -0.07428 -0.25005 -0.24489 177 2PX -0.08708 -0.03137 0.03840 -0.04228 -0.07089 178 2PY 0.16095 -0.03953 0.01592 0.10125 0.07880 179 2PZ -0.00464 0.02442 -0.02092 -0.01374 -0.00491 180 3S 5.72126 0.35064 0.75125 2.67606 2.08789 181 3PX 1.25064 0.08116 0.14673 0.22097 0.29144 182 3PY -0.82589 -0.29780 -0.07832 -0.39407 -0.27085 183 3PZ -0.22120 0.06324 -0.04778 0.06272 -0.03580 184 4XX -1.01787 0.03658 -0.03510 -0.64853 -0.53390 185 4YY -1.25845 0.20017 -0.28674 -0.66942 -0.53021 186 4ZZ -1.42768 -0.03601 -0.16546 -0.63366 -0.56758 187 4XY -0.17883 0.09768 -0.11146 -0.06002 -0.01255 188 4XZ -0.18915 -0.07463 -0.06418 0.07980 -0.02340 189 4YZ 0.02447 -0.13495 0.05393 0.03575 -0.01498 186 187 188 189 V V V V Eigenvalues -- 4.56475 4.57010 4.72382 4.98117 1 1 C 1S 0.09727 -0.34235 0.06192 -0.08781 2 2S -0.51005 1.43640 -0.21376 0.13807 3 2PX -0.02188 0.08934 0.01081 -0.09823 4 2PY -0.00501 -0.05245 -0.00522 0.00784 5 2PZ 0.02358 -0.04688 -0.03358 0.04891 6 3S -0.85400 2.97234 -1.47416 3.21992 7 3PX 0.12928 -0.21381 0.47284 -0.75146 8 3PY 0.06697 0.52131 -0.09844 0.54714 9 3PZ -0.13446 0.18592 0.17862 0.42275 10 4XX 0.46289 -1.18105 0.19682 -0.28036 11 4YY 0.32175 -1.36366 0.24636 -0.26290 12 4ZZ 0.37777 -1.16419 0.20594 -0.20699 13 4XY 0.06859 -0.03883 0.06249 -0.07247 14 4XZ -0.03586 -0.00950 -0.06329 0.02682 15 4YZ -0.04151 0.02749 -0.00064 0.05901 16 2 C 1S -0.30916 -0.05046 -0.19028 0.44509 17 2S 1.55130 0.13531 0.55586 -0.65447 18 2PX 0.01538 -0.00793 0.04577 0.05519 19 2PY -0.07495 -0.04091 -0.11888 0.23623 20 2PZ 0.00215 0.03628 0.07796 0.03146 21 3S 2.46144 0.62877 1.87860 -7.18169 22 3PX -0.16113 -0.14502 0.43386 0.40901 23 3PY 0.20899 0.44391 0.87929 -2.62702 24 3PZ 0.00723 0.06622 -0.06754 0.05486 25 4XX -1.22142 -0.07764 -0.61180 1.27064 26 4YY -1.15771 -0.17149 -0.61797 1.27113 27 4ZZ -1.20541 -0.23263 -0.64423 1.31443 28 4XY -0.00543 0.05386 -0.02022 0.02175 29 4XZ -0.02179 -0.07221 0.09054 0.02674 30 4YZ 0.02775 -0.05599 -0.05679 -0.03283 31 3 C 1S -0.30915 0.05050 0.19028 -0.44509 32 2S 1.55127 -0.13549 -0.55586 0.65448 33 2PX 0.01538 0.00793 -0.04577 -0.05519 34 2PY 0.07495 -0.04092 -0.11888 0.23623 35 2PZ 0.00214 -0.03628 -0.07795 -0.03147 36 3S 2.46137 -0.62906 -1.87859 7.18170 37 3PX -0.16112 0.14503 -0.43386 -0.40902 38 3PY -0.20894 0.44393 0.87927 -2.62703 39 3PZ 0.00724 -0.06623 0.06752 -0.05480 40 4XX -1.22140 0.07779 0.61180 -1.27064 41 4YY -1.15769 0.17162 0.61797 -1.27113 42 4ZZ -1.20537 0.23277 0.64424 -1.31443 43 4XY 0.00544 0.05386 -0.02022 0.02175 44 4XZ -0.02178 0.07221 -0.09055 -0.02675 45 4YZ -0.02776 -0.05598 -0.05679 -0.03283 46 4 C 1S 0.09732 0.34233 -0.06192 0.08781 47 2S -0.51023 -1.43632 0.21377 -0.13806 48 2PX -0.02189 -0.08934 -0.01081 0.09824 49 2PY 0.00500 -0.05245 -0.00522 0.00783 50 2PZ 0.02359 0.04687 0.03358 -0.04891 51 3S -0.85438 -2.97221 1.47417 -3.21994 52 3PX 0.12931 0.21379 -0.47284 0.75147 53 3PY -0.06690 0.52132 -0.09843 0.54713 54 3PZ -0.13448 -0.18592 -0.17862 -0.42276 55 4XX 0.46304 1.18098 -0.19683 0.28035 56 4YY 0.32193 1.36361 -0.24637 0.26291 57 4ZZ 0.37792 1.16413 -0.20594 0.20698 58 4XY -0.06860 -0.03882 0.06249 -0.07248 59 4XZ -0.03586 0.00950 0.06329 -0.02682 60 4YZ 0.04152 0.02748 -0.00064 0.05901 61 5 H 1S -0.00738 -0.02686 0.02259 -0.10668 62 2S 0.16144 -0.32907 -0.06006 -0.14457 63 6 H 1S 0.00052 -0.01689 0.07844 -0.12750 64 2S 0.06933 -0.28322 0.24858 -0.05425 65 7 H 1S -0.00738 0.02686 -0.02259 0.10668 66 2S 0.16148 0.32905 0.06005 0.14457 67 8 H 1S 0.00052 0.01689 -0.07844 0.12750 68 2S 0.06937 0.28321 -0.24858 0.05425 69 9 C 1S -0.00124 0.19726 0.15026 0.02130 70 2S -0.09611 -0.74614 -0.45328 0.10885 71 2PX -0.00235 -0.00009 0.02110 0.02234 72 2PY -0.03466 0.12842 0.07216 0.02938 73 2PZ -0.00678 -0.09215 -0.07790 -0.09742 74 3S -0.50438 -2.76087 -3.05752 1.96731 75 3PX -0.00116 -0.09986 -0.03280 0.10341 76 3PY 0.17964 -0.95493 -1.09634 0.02655 77 3PZ 0.08901 0.93598 1.16374 -1.15390 78 4XX 0.03189 0.65714 0.46390 0.03831 79 4YY 0.01594 0.84309 0.61437 0.05092 80 4ZZ 0.09238 0.67790 0.51800 -0.03181 81 4XY -0.01786 -0.02842 0.03050 0.02646 82 4XZ 0.00803 0.02626 -0.05180 -0.02564 83 4YZ 0.09839 0.05013 0.09252 -0.06863 84 10 H 1S 0.06411 -0.09821 -0.07963 -0.00838 85 2S 0.05374 -0.16764 -0.26812 0.16976 86 11 C 1S -0.00126 -0.19725 -0.15026 -0.02131 87 2S -0.09602 0.74614 0.45327 -0.10885 88 2PX -0.00235 0.00009 -0.02110 -0.02234 89 2PY 0.03468 0.12842 0.07216 0.02939 90 2PZ -0.00677 0.09215 0.07790 0.09742 91 3S -0.50406 2.76091 3.05750 -1.96729 92 3PX -0.00115 0.09986 0.03280 -0.10341 93 3PY -0.17975 -0.95493 -1.09637 0.02657 94 3PZ 0.08891 -0.93596 -1.16370 1.15388 95 4XX 0.03181 -0.65713 -0.46388 -0.03832 96 4YY 0.01584 -0.84308 -0.61436 -0.05093 97 4ZZ 0.09231 -0.67790 -0.51799 0.03181 98 4XY 0.01786 -0.02842 0.03050 0.02646 99 4XZ 0.00803 -0.02626 0.05180 0.02564 100 4YZ -0.09838 0.05015 0.09252 -0.06863 101 12 H 1S 0.06412 0.09820 0.07963 0.00838 102 2S 0.05376 0.16763 0.26812 -0.16976 103 13 H 1S 0.02043 -0.04896 -0.08204 0.04305 104 2S -0.31193 -0.07507 -0.07726 0.17871 105 14 H 1S 0.02044 0.04896 0.08204 -0.04305 106 2S -0.31192 0.07511 0.07727 -0.17871 107 15 C 1S 0.18973 -0.04814 0.34441 0.23981 108 2S -0.84669 0.19627 -1.07290 -0.30331 109 2PX -0.01209 -0.00838 0.05959 -0.03169 110 2PY -0.02257 0.00343 -0.02396 0.01708 111 2PZ 0.07603 0.04104 0.12836 0.02501 112 3S -1.48778 0.70192 -3.82254 -6.39322 113 3PX -0.05876 0.48658 0.41509 -0.26984 114 3PY -0.04706 -0.15287 0.86119 1.06400 115 3PZ -0.36286 -0.42542 -0.83470 -1.70717 116 4XX 0.78716 -0.15767 1.14740 0.63058 117 4YY 0.60916 -0.19788 1.22473 0.71060 118 4ZZ 0.74345 -0.17754 1.10872 0.67030 119 4XY 0.04526 -0.03230 -0.03983 0.05456 120 4XZ 0.05406 -0.01219 -0.04676 0.07826 121 4YZ 0.03708 0.00020 0.02251 0.08585 122 16 H 1S -0.04861 -0.08003 -0.01874 0.09566 123 2S 0.12418 -0.24785 0.10756 -0.03353 124 17 C 1S 0.18973 0.04811 -0.34441 -0.23981 125 2S -0.84672 -0.19615 1.07291 0.30330 126 2PX -0.01210 0.00838 -0.05959 0.03169 127 2PY 0.02258 0.00342 -0.02396 0.01708 128 2PZ 0.07603 -0.04105 -0.12836 -0.02501 129 3S -1.48781 -0.70173 3.82254 6.39321 130 3PX -0.05883 -0.48660 -0.41510 0.26982 131 3PY 0.04705 -0.15287 0.86121 1.06403 132 3PZ -0.36279 0.42547 0.83467 1.70715 133 4XX 0.78718 0.15756 -1.14741 -0.63057 134 4YY 0.60918 0.19780 -1.22473 -0.71059 135 4ZZ 0.74347 0.17744 -1.10873 -0.67030 136 4XY -0.04526 -0.03230 -0.03983 0.05456 137 4XZ 0.05407 0.01218 0.04676 -0.07827 138 4YZ -0.03708 0.00021 0.02252 0.08585 139 18 H 1S -0.04860 0.08004 0.01874 -0.09566 140 2S 0.12421 0.24783 -0.10757 0.03353 141 19 C 1S -0.00793 0.00000 0.00000 0.00000 142 2S -0.19346 0.00002 0.00000 0.00000 143 2PX -0.03026 0.00000 0.00000 0.00000 144 2PY 0.00000 0.02767 -0.04651 -0.06361 145 2PZ -0.00657 0.00000 0.00000 0.00000 146 3S 0.20761 0.00003 0.00001 -0.00001 147 3PX 0.27290 0.00000 0.00000 -0.00001 148 3PY 0.00000 0.01849 -0.22239 -0.01635 149 3PZ 0.06556 -0.00001 0.00000 0.00000 150 4XX 0.07006 -0.00001 0.00000 0.00000 151 4YY 0.02500 -0.00001 0.00000 0.00000 152 4ZZ 0.00860 -0.00001 0.00000 0.00000 153 4XY 0.00000 0.01004 -0.01066 -0.00709 154 4XZ -0.03486 0.00000 0.00000 0.00000 155 4YZ 0.00000 -0.00240 -0.02603 -0.03157 156 20 H 1S -0.03519 0.00000 0.00000 0.00000 157 2S -0.06788 0.00000 0.00000 0.00000 158 21 H 1S 0.01017 0.00000 0.00000 0.00000 159 2S 0.10659 -0.00001 0.00000 0.00000 160 22 O 1S -0.02714 0.00754 0.11828 0.08628 161 2S -0.02649 0.03812 0.22530 0.24233 162 2PX -0.01951 0.00200 0.06035 0.01643 163 2PY -0.02145 -0.01329 0.05366 0.02637 164 2PZ 0.01614 -0.01325 -0.00687 0.00635 165 3S 0.46004 -0.26839 -2.09745 -1.98127 166 3PX 0.06010 -0.11483 -0.32516 -0.57497 167 3PY 0.03785 0.02982 -0.26796 -0.27079 168 3PZ -0.04311 0.04193 -0.03545 0.00223 169 4XX -0.16495 -0.01184 0.45596 0.24015 170 4YY -0.05138 0.02609 0.38797 0.26479 171 4ZZ -0.11557 0.03462 0.39035 0.29092 172 4XY -0.02624 -0.00816 0.05003 -0.01782 173 4XZ 0.03425 -0.00313 -0.08777 -0.02025 174 4YZ 0.02553 0.01398 -0.03552 -0.03602 175 23 O 1S -0.02714 -0.00753 -0.11827 -0.08628 176 2S -0.02651 -0.03810 -0.22530 -0.24233 177 2PX -0.01951 -0.00200 -0.06034 -0.01643 178 2PY 0.02145 -0.01329 0.05366 0.02637 179 2PZ 0.01614 0.01325 0.00687 -0.00635 180 3S 0.46015 0.26820 2.09742 1.98127 181 3PX 0.06013 0.11481 0.32516 0.57496 182 3PY -0.03786 0.02985 -0.26796 -0.27080 183 3PZ -0.04312 -0.04193 0.03544 -0.00223 184 4XX -0.16497 0.01188 -0.45595 -0.24016 185 4YY -0.05140 -0.02606 -0.38797 -0.26479 186 4ZZ -0.11560 -0.03458 -0.39034 -0.29092 187 4XY 0.02624 -0.00816 0.05003 -0.01782 188 4XZ 0.03425 0.00312 0.08777 0.02025 189 4YZ -0.02553 0.01399 -0.03552 -0.03602 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05162 2 2S -0.05387 0.30577 3 2PX -0.00226 0.00445 0.39274 4 2PY 0.00214 -0.00106 -0.00769 0.38064 5 2PZ 0.00053 0.00085 0.01095 0.00326 0.40359 6 3S -0.19026 0.28969 -0.04299 0.00143 0.01765 7 3PX 0.00418 -0.00054 0.19122 -0.00183 0.00279 8 3PY -0.00050 -0.00392 -0.00380 0.17640 -0.00154 9 3PZ 0.00047 -0.00235 0.00029 0.00062 0.17972 10 4XX -0.01665 -0.00262 0.00146 -0.00886 0.01483 11 4YY -0.01546 -0.00526 -0.00003 0.01569 0.00043 12 4ZZ -0.01753 -0.00064 0.00277 -0.01029 -0.01731 13 4XY 0.00153 -0.00317 -0.01212 0.00121 -0.00194 14 4XZ -0.00108 0.00274 0.01576 -0.00126 0.00437 15 4YZ -0.00072 0.00137 -0.00166 -0.00097 -0.01444 16 2 C 1S 0.00983 -0.01889 0.05075 0.01727 -0.02572 17 2S -0.01677 0.02710 -0.10780 -0.03803 0.05398 18 2PX -0.05116 0.09974 -0.22422 -0.09292 0.12019 19 2PY -0.02174 0.03998 -0.08680 -0.02436 0.04526 20 2PZ 0.02634 -0.05439 0.11781 0.04759 -0.05370 21 3S 0.00254 0.00629 -0.08029 -0.01326 0.04844 22 3PX -0.00970 0.02583 -0.09268 -0.05045 0.05953 23 3PY -0.00807 0.01510 -0.01687 -0.00817 0.01548 24 3PZ 0.00339 -0.01170 0.04712 0.02461 -0.01290 25 4XX -0.00407 0.00714 0.00256 -0.00585 0.00763 26 4YY 0.00150 -0.00328 0.00221 0.00756 -0.00154 27 4ZZ 0.00051 -0.00196 0.00140 -0.00098 -0.00901 28 4XY -0.00283 0.00531 -0.00676 0.00476 0.00429 29 4XZ 0.00403 -0.00758 0.00855 0.00435 0.00292 30 4YZ 0.00156 -0.00312 0.00489 -0.00227 -0.00126 31 3 C 1S -0.00208 0.00475 -0.00401 0.00800 0.00169 32 2S 0.00510 -0.00992 0.01731 -0.02441 -0.00839 33 2PX 0.00380 -0.01258 0.01258 -0.03269 -0.00628 34 2PY -0.00993 0.01840 -0.00997 0.03556 0.00430 35 2PZ -0.00364 0.00986 -0.01239 0.01393 0.00485 36 3S 0.00215 -0.00462 -0.00698 -0.01415 0.00279 37 3PX 0.00361 -0.00893 0.01632 -0.03079 -0.01835 38 3PY -0.00467 0.00866 0.02353 0.00995 -0.01284 39 3PZ -0.00247 0.00545 -0.02002 0.01501 -0.00662 40 4XX 0.00031 -0.00088 0.00064 -0.00266 -0.00052 41 4YY -0.00136 0.00282 -0.00088 0.00679 0.00027 42 4ZZ 0.00047 -0.00094 0.00160 -0.00263 -0.00057 43 4XY 0.00097 -0.00181 0.00109 -0.00671 -0.00051 44 4XZ 0.00048 -0.00093 0.00175 0.00093 -0.00210 45 4YZ -0.00055 0.00103 -0.00053 0.00351 0.00016 46 4 C 1S 0.01054 -0.02029 0.00361 -0.06219 -0.00285 47 2S -0.02029 0.03222 -0.00748 0.12718 0.00619 48 2PX 0.00361 -0.00748 0.01049 0.00438 -0.00908 49 2PY 0.06219 -0.12718 -0.00438 -0.31564 0.00254 50 2PZ -0.00285 0.00619 -0.00908 -0.00253 0.00554 51 3S 0.00457 0.01357 -0.00621 0.12698 0.01217 52 3PX 0.00226 -0.00695 -0.00548 0.00381 -0.00155 53 3PY 0.01300 -0.03934 -0.01943 -0.14999 0.01091 54 3PZ -0.00190 0.00435 -0.00125 -0.00359 -0.00121 55 4XX 0.00194 -0.00461 0.00073 -0.00802 -0.00063 56 4YY -0.00698 0.01202 0.00021 0.00854 0.00017 57 4ZZ 0.00232 -0.00546 0.00119 -0.00754 -0.00049 58 4XY 0.00026 -0.00029 -0.01072 0.00029 -0.00053 59 4XZ 0.00002 -0.00011 -0.00079 0.00050 0.00010 60 4YZ -0.00022 0.00033 -0.00077 0.00025 -0.01113 61 5 H 1S -0.05405 0.10614 0.21062 -0.09041 0.13870 62 2S -0.00822 0.02620 0.18635 -0.07388 0.12013 63 6 H 1S -0.05281 0.10156 0.00878 -0.09030 -0.25156 64 2S -0.00546 0.01887 0.01040 -0.07536 -0.22901 65 7 H 1S 0.00772 -0.01921 -0.01933 -0.02839 -0.01278 66 2S 0.00965 -0.02081 -0.02579 -0.05021 -0.03035 67 8 H 1S 0.00894 -0.02199 0.00349 -0.02900 0.02023 68 2S 0.01078 -0.02343 0.01093 -0.05346 0.03339 69 9 C 1S -0.00294 0.00461 -0.00572 -0.00105 0.01001 70 2S 0.00494 -0.01377 0.01511 0.00385 -0.02649 71 2PX 0.00831 -0.02125 -0.00248 0.00268 -0.00724 72 2PY -0.00238 0.00531 -0.00334 0.00169 0.01061 73 2PZ -0.00807 0.02158 -0.02729 -0.00278 0.02878 74 3S 0.00897 -0.00859 -0.00460 -0.00780 -0.03425 75 3PX 0.00937 -0.02046 0.01116 0.00675 -0.01378 76 3PY -0.00168 0.00900 -0.02114 0.00178 0.02836 77 3PZ -0.00732 0.00954 -0.00154 0.00716 0.02314 78 4XX -0.00084 0.00114 -0.00014 0.00003 0.00235 79 4YY 0.00030 -0.00107 0.00177 0.00068 -0.00213 80 4ZZ -0.00076 0.00090 -0.00442 -0.00131 0.00198 81 4XY 0.00094 -0.00177 0.00351 0.00180 -0.00279 82 4XZ 0.00098 -0.00229 0.00614 0.00098 -0.00454 83 4YZ 0.00037 -0.00101 0.00189 0.00112 -0.00139 84 10 H 1S -0.00265 0.00756 -0.01670 -0.00567 0.00833 85 2S -0.00323 0.01108 -0.02985 -0.01182 0.02430 86 11 C 1S -0.00194 0.00366 -0.00408 0.00385 0.00278 87 2S 0.00363 -0.00568 0.00537 -0.00829 -0.00579 88 2PX 0.01481 -0.03414 0.04378 0.00897 -0.04285 89 2PY -0.00140 0.00376 -0.00933 -0.00815 0.00933 90 2PZ -0.00405 0.00605 -0.00481 0.01888 0.00230 91 3S 0.00526 -0.01677 0.05033 -0.01875 -0.01871 92 3PX 0.01136 -0.02582 0.03862 0.00916 -0.03645 93 3PY -0.00113 0.00578 -0.01650 -0.00513 0.01765 94 3PZ -0.00163 0.00523 -0.01974 0.01377 0.00042 95 4XX -0.00038 0.00072 -0.00053 0.00045 0.00065 96 4YY -0.00017 0.00036 -0.00002 0.00128 -0.00053 97 4ZZ 0.00011 -0.00018 0.00026 -0.00163 0.00014 98 4XY -0.00026 0.00072 0.00013 -0.00125 0.00027 99 4XZ 0.00017 -0.00024 0.00034 -0.00004 -0.00069 100 4YZ 0.00010 -0.00066 0.00077 0.00018 -0.00099 101 12 H 1S -0.00049 0.00033 -0.00113 0.00115 0.00014 102 2S 0.00042 -0.00294 0.00675 -0.00046 -0.00702 103 13 H 1S -0.00740 0.01396 -0.00434 0.03465 0.00165 104 2S -0.00879 0.01752 -0.01934 0.05644 0.00950 105 14 H 1S 0.00869 -0.01779 0.01916 0.02584 -0.01202 106 2S 0.00882 -0.01732 0.03924 0.05010 -0.02172 107 15 C 1S -0.00201 0.00397 -0.00509 0.00309 0.00355 108 2S 0.00390 -0.00723 0.00906 -0.00551 -0.00458 109 2PX 0.00729 -0.01333 0.01771 -0.01210 -0.00922 110 2PY -0.00199 0.00525 -0.01241 -0.00171 0.00306 111 2PZ 0.00417 -0.00737 0.00815 -0.00751 -0.00736 112 3S 0.00650 -0.01532 0.03117 -0.01696 -0.03990 113 3PX 0.00473 -0.01212 0.01527 -0.00555 -0.00786 114 3PY -0.00015 0.00220 -0.01316 0.00104 0.00018 115 3PZ 0.00338 -0.00393 0.00748 -0.01591 -0.01180 116 4XX -0.00012 0.00009 -0.00020 -0.00090 -0.00090 117 4YY -0.00002 0.00014 0.00074 0.00145 0.00016 118 4ZZ -0.00031 0.00070 -0.00081 -0.00036 0.00098 119 4XY 0.00008 0.00014 -0.00023 -0.00040 -0.00020 120 4XZ 0.00045 -0.00064 0.00086 -0.00087 -0.00022 121 4YZ -0.00014 0.00016 -0.00053 0.00107 -0.00009 122 16 H 1S -0.00116 0.00282 -0.00386 -0.00157 0.00448 123 2S -0.00228 0.00543 -0.00532 -0.00839 0.00951 124 17 C 1S -0.00404 0.00640 -0.01480 -0.00214 -0.00331 125 2S 0.00789 -0.01540 0.03497 0.00609 0.00519 126 2PX 0.00774 -0.02111 0.02716 0.00203 0.00395 127 2PY -0.00357 0.00684 -0.01678 -0.00384 -0.00779 128 2PZ 0.00121 -0.00079 0.01965 -0.00375 -0.01315 129 3S 0.01382 -0.02488 0.06265 0.00297 0.04179 130 3PX 0.00453 -0.00302 -0.00046 -0.00644 -0.00015 131 3PY -0.00197 0.00622 -0.02372 -0.00020 -0.01076 132 3PZ -0.00091 -0.00358 0.02091 -0.01373 -0.00201 133 4XX -0.00207 0.00420 -0.01158 -0.00253 0.00207 134 4YY 0.00038 -0.00133 0.00288 0.00104 -0.00081 135 4ZZ 0.00052 -0.00168 0.00427 0.00096 -0.00047 136 4XY -0.00032 0.00069 -0.00151 -0.00011 0.00011 137 4XZ 0.00077 -0.00155 0.00270 0.00046 0.00054 138 4YZ 0.00019 -0.00021 -0.00067 -0.00093 0.00088 139 18 H 1S 0.00416 -0.00962 0.01323 0.00375 0.00763 140 2S 0.00046 -0.00469 0.00563 -0.00590 -0.00817 141 19 C 1S -0.00051 0.00063 -0.00143 -0.00128 0.00033 142 2S 0.00136 -0.00245 0.00425 0.00190 -0.00039 143 2PX 0.00216 -0.00352 0.00596 0.00306 -0.00087 144 2PY -0.00305 0.00426 -0.01099 -0.00262 -0.00013 145 2PZ 0.00002 -0.00052 -0.00188 -0.00155 -0.00366 146 3S 0.00266 -0.00502 0.01119 0.00896 -0.00436 147 3PX -0.00115 0.00260 -0.00251 0.00301 0.00509 148 3PY -0.00157 0.00337 -0.00924 -0.00172 0.00073 149 3PZ -0.00016 -0.00078 -0.00440 -0.00159 -0.00220 150 4XX -0.00058 0.00124 -0.00223 -0.00067 0.00079 151 4YY 0.00035 -0.00087 0.00128 0.00026 0.00011 152 4ZZ 0.00018 -0.00021 0.00097 0.00011 -0.00080 153 4XY 0.00007 -0.00046 0.00114 0.00035 -0.00021 154 4XZ -0.00001 -0.00013 0.00015 -0.00025 0.00027 155 4YZ 0.00025 -0.00009 0.00091 0.00031 -0.00055 156 20 H 1S 0.00087 -0.00115 0.00296 0.00036 -0.00368 157 2S -0.00021 0.00203 0.00242 -0.00098 0.00024 158 21 H 1S -0.00231 0.00442 -0.00839 -0.00219 0.00339 159 2S -0.00467 0.00897 -0.01793 -0.00386 0.00842 160 22 O 1S 0.00138 -0.00286 0.00803 0.00230 -0.00008 161 2S -0.00355 0.00617 -0.01629 -0.00542 0.00289 162 2PX -0.01012 0.02370 -0.04904 -0.01266 0.01105 163 2PY 0.00155 0.00570 -0.00129 0.00159 -0.00248 164 2PZ -0.00120 -0.00281 -0.01060 -0.00190 0.01357 165 3S -0.00474 0.01662 -0.05517 -0.01222 -0.01042 166 3PX -0.00672 0.01873 -0.04362 -0.00808 0.00345 167 3PY 0.00081 0.00443 -0.00469 -0.00083 -0.00265 168 3PZ -0.00165 -0.00086 -0.00853 -0.00093 0.01292 169 4XX 0.00009 -0.00071 0.00250 0.00025 0.00059 170 4YY -0.00018 -0.00030 0.00082 0.00022 0.00069 171 4ZZ -0.00020 -0.00080 0.00126 -0.00007 0.00106 172 4XY -0.00040 0.00124 -0.00219 -0.00064 0.00019 173 4XZ -0.00003 -0.00004 0.00038 0.00011 -0.00010 174 4YZ -0.00002 -0.00016 -0.00037 -0.00024 0.00066 175 23 O 1S -0.00034 0.00111 -0.00097 0.00031 -0.00001 176 2S 0.00064 -0.00247 0.00324 -0.00127 -0.00129 177 2PX -0.00265 0.00455 -0.00740 0.00269 0.00229 178 2PY 0.00188 -0.00037 0.00359 -0.00288 -0.00250 179 2PZ -0.00015 -0.00063 0.00129 0.00248 0.00141 180 3S 0.00284 -0.00839 0.00669 0.00018 0.00480 181 3PX -0.00171 0.00246 -0.00523 0.00436 0.00530 182 3PY 0.00101 0.00012 0.00509 -0.00085 -0.00178 183 3PZ -0.00083 0.00108 -0.00028 0.00284 0.00154 184 4XX -0.00003 0.00002 -0.00004 -0.00021 -0.00008 185 4YY -0.00009 0.00007 0.00020 0.00007 -0.00058 186 4ZZ -0.00006 0.00012 0.00045 -0.00035 -0.00039 187 4XY 0.00005 -0.00008 0.00025 -0.00004 -0.00012 188 4XZ -0.00005 0.00009 0.00004 0.00007 0.00011 189 4YZ -0.00004 0.00012 -0.00017 0.00010 -0.00003 6 7 8 9 10 6 3S 0.32721 7 3PX -0.03411 0.09913 8 3PY -0.00115 -0.00011 0.08829 9 3PZ 0.01056 -0.00421 -0.00114 0.08414 10 4XX -0.00135 0.00112 -0.00368 0.00610 0.00126 11 4YY -0.00454 -0.00014 0.00625 0.00028 -0.00030 12 4ZZ -0.00041 0.00129 -0.00415 -0.00739 -0.00038 13 4XY -0.00222 -0.00604 0.00100 -0.00065 -0.00010 14 4XZ 0.00133 0.00741 -0.00099 0.00169 0.00029 15 4YZ 0.00110 -0.00064 -0.00050 -0.00652 -0.00050 16 2 C 1S 0.01880 0.00581 0.00392 -0.00209 -0.00361 17 2S -0.00032 -0.02974 -0.00635 0.01231 0.00668 18 2PX 0.14167 -0.12689 -0.04895 0.06711 -0.00116 19 2PY 0.07643 -0.04044 0.00466 0.01872 0.00566 20 2PZ -0.05984 0.05702 0.02534 -0.02018 -0.00858 21 3S -0.04647 -0.00219 0.00488 -0.00332 0.00695 22 3PX 0.03874 -0.05109 -0.02509 0.03220 0.00023 23 3PY 0.01497 -0.00080 0.00000 -0.00006 0.00249 24 3PZ -0.00445 0.01894 0.01150 -0.00160 -0.00376 25 4XX 0.00902 0.00044 -0.00302 0.00389 0.00050 26 4YY -0.00591 0.00168 0.00256 -0.00099 -0.00043 27 4ZZ -0.00104 0.00005 0.00036 -0.00358 -0.00037 28 4XY 0.00618 -0.00384 0.00220 0.00253 -0.00021 29 4XZ -0.01044 0.00479 0.00313 0.00137 0.00031 30 4YZ -0.00346 0.00255 -0.00077 -0.00021 -0.00018 31 3 C 1S -0.00137 -0.00048 0.00412 0.00033 0.00000 32 2S -0.02016 0.01138 -0.01726 -0.00500 -0.00050 33 2PX -0.00387 0.00993 -0.03073 -0.00705 -0.00030 34 2PY 0.08173 -0.00977 0.04888 0.00334 0.00043 35 2PZ 0.02189 -0.01516 0.00991 -0.00246 0.00099 36 3S -0.01653 0.00021 -0.00898 -0.00041 0.00008 37 3PX -0.00422 0.01006 -0.01985 -0.01094 0.00017 38 3PY 0.03344 0.00717 0.01569 -0.00328 -0.00083 39 3PZ 0.01540 -0.01573 0.00621 -0.00546 -0.00019 40 4XX -0.00192 0.00007 -0.00218 0.00002 -0.00006 41 4YY 0.00626 -0.00036 0.00496 -0.00002 -0.00011 42 4ZZ -0.00236 0.00045 -0.00167 -0.00005 0.00008 43 4XY -0.00183 0.00039 -0.00285 -0.00035 0.00019 44 4XZ -0.00275 0.00108 0.00183 -0.00065 -0.00004 45 4YZ 0.00115 -0.00016 0.00151 -0.00002 -0.00009 46 4 C 1S 0.00457 0.00226 -0.01300 -0.00190 0.00194 47 2S 0.01357 -0.00695 0.03934 0.00435 -0.00461 48 2PX -0.00621 -0.00548 0.01943 -0.00125 0.00074 49 2PY -0.12698 -0.00381 -0.14999 0.00359 0.00802 50 2PZ 0.01218 -0.00155 -0.01091 -0.00121 -0.00064 51 3S -0.00469 -0.00651 0.02982 0.00665 -0.00541 52 3PX -0.00651 -0.00732 0.01117 0.00070 0.00057 53 3PY -0.02982 -0.01118 -0.07061 0.00565 0.00427 54 3PZ 0.00665 0.00070 -0.00565 -0.00223 -0.00029 55 4XX -0.00541 0.00057 -0.00427 -0.00029 0.00017 56 4YY 0.01357 0.00009 0.00470 -0.00016 -0.00019 57 4ZZ -0.00625 0.00023 -0.00315 0.00003 0.00023 58 4XY 0.00010 -0.00559 0.00001 -0.00002 -0.00004 59 4XZ 0.00032 -0.00078 0.00068 0.00023 0.00002 60 4YZ 0.00083 -0.00028 0.00016 -0.00512 -0.00044 61 5 H 1S 0.08317 0.10110 -0.04433 0.05781 0.00767 62 2S 0.00251 0.09148 -0.03464 0.04908 0.00767 63 6 H 1S 0.08660 0.00422 -0.04060 -0.11197 -0.00817 64 2S 0.00460 0.00517 -0.03146 -0.09863 -0.00784 65 7 H 1S -0.02354 -0.01520 -0.01562 -0.00382 -0.00012 66 2S -0.02443 -0.01604 -0.02014 -0.01175 0.00015 67 8 H 1S -0.03327 -0.00228 -0.01503 0.01238 0.00155 68 2S -0.03207 0.00217 -0.02064 0.01766 0.00320 69 9 C 1S 0.01196 -0.00560 -0.00134 0.00913 0.00054 70 2S -0.01714 0.01120 0.00719 -0.01437 -0.00183 71 2PX -0.06061 0.00053 0.02376 0.00651 -0.00187 72 2PY 0.00421 0.00566 -0.00041 0.01037 -0.00013 73 2PZ 0.03284 -0.02956 -0.01294 0.01333 0.00236 74 3S 0.01195 -0.00859 0.00685 -0.01005 -0.00175 75 3PX -0.05229 0.00802 0.01964 -0.00118 -0.00107 76 3PY 0.01812 -0.00901 0.00287 0.01439 0.00158 77 3PZ 0.00563 -0.00162 -0.00048 0.00695 0.00140 78 4XX 0.00164 -0.00033 -0.00024 0.00123 0.00008 79 4YY -0.00246 0.00096 -0.00032 -0.00093 -0.00018 80 4ZZ 0.00074 -0.00179 -0.00011 0.00016 0.00035 81 4XY -0.00399 0.00199 0.00167 -0.00112 -0.00007 82 4XZ -0.00336 0.00339 0.00055 -0.00230 0.00000 83 4YZ -0.00185 0.00193 0.00133 -0.00046 -0.00016 84 10 H 1S 0.01381 -0.01771 -0.00747 -0.00003 0.00141 85 2S 0.01763 -0.02376 -0.01098 0.00756 0.00265 86 11 C 1S 0.00652 -0.00292 0.00236 -0.00010 0.00023 87 2S -0.01553 0.00408 -0.00750 -0.00173 -0.00031 88 2PX -0.08040 0.02649 0.02317 -0.01400 -0.00177 89 2PY 0.00761 -0.01253 -0.00413 0.00051 0.00173 90 2PZ 0.02198 -0.00091 0.01809 0.00483 -0.00028 91 3S -0.03920 0.02650 -0.01533 -0.00737 -0.00116 92 3PX -0.05950 0.02247 0.01882 -0.01224 -0.00129 93 3PY 0.01292 -0.01120 0.00037 0.00670 0.00182 94 3PZ 0.01009 -0.00863 0.00987 0.00120 -0.00007 95 4XX 0.00126 -0.00042 0.00021 0.00024 0.00003 96 4YY 0.00188 0.00009 0.00156 -0.00016 -0.00005 97 4ZZ -0.00141 0.00007 -0.00141 -0.00007 0.00006 98 4XY 0.00246 0.00003 -0.00165 -0.00038 0.00009 99 4XZ -0.00049 0.00009 0.00046 -0.00023 0.00002 100 4YZ -0.00128 0.00108 0.00031 -0.00032 -0.00009 101 12 H 1S 0.00392 -0.00043 0.00273 0.00103 0.00010 102 2S -0.00176 0.00476 0.00209 -0.00241 -0.00046 103 13 H 1S 0.05192 -0.00357 0.03527 0.00049 -0.00033 104 2S 0.05267 -0.00913 0.04399 0.00223 -0.00035 105 14 H 1S -0.05336 0.01809 0.00520 -0.00984 -0.00208 106 2S -0.04330 0.02310 0.01328 -0.01244 -0.00391 107 15 C 1S 0.00640 -0.00107 0.00178 0.00186 0.00011 108 2S -0.01287 0.00281 -0.00199 -0.00115 -0.00032 109 2PX -0.04811 0.01537 -0.00985 -0.00349 0.00049 110 2PY -0.00273 -0.00378 0.00450 0.00887 0.00131 111 2PZ -0.03183 0.00654 -0.00085 -0.00366 -0.00080 112 3S -0.02409 0.01008 -0.01165 -0.01614 -0.00180 113 3PX -0.02163 0.00772 -0.00347 -0.00294 0.00002 114 3PY -0.00464 -0.00211 0.00605 0.00261 0.00096 115 3PZ -0.01306 0.00414 -0.00708 -0.00477 -0.00003 116 4XX -0.00074 0.00004 -0.00050 -0.00014 -0.00009 117 4YY 0.00038 0.00080 0.00129 -0.00025 0.00004 118 4ZZ 0.00199 -0.00099 -0.00052 0.00062 0.00008 119 4XY 0.00056 -0.00033 -0.00004 0.00046 -0.00019 120 4XZ -0.00289 0.00092 -0.00083 -0.00019 0.00000 121 4YZ 0.00050 -0.00066 0.00090 0.00027 -0.00021 122 16 H 1S 0.01260 -0.00352 -0.00204 0.00335 0.00117 123 2S 0.01785 -0.00445 -0.00695 0.00441 0.00189 124 17 C 1S 0.01910 -0.01468 -0.00435 -0.00348 -0.00197 125 2S -0.03643 0.02744 0.00839 0.00266 0.00397 126 2PX -0.03239 0.01861 0.01555 -0.00878 0.00847 127 2PY 0.02207 -0.01142 -0.00591 -0.01280 -0.00300 128 2PZ -0.01178 0.02600 -0.00275 -0.01971 0.00481 129 3S -0.03691 0.03699 0.01465 0.01934 0.00546 130 3PX 0.00073 -0.00344 0.00144 0.00275 0.00282 131 3PY 0.01569 -0.01088 0.00009 -0.00853 -0.00152 132 3PZ -0.00439 0.01374 -0.00616 -0.00379 0.00205 133 4XX 0.00216 -0.00377 -0.00140 -0.00020 0.00014 134 4YY -0.00080 0.00059 0.00012 -0.00058 -0.00023 135 4ZZ 0.00007 0.00088 0.00072 0.00130 -0.00012 136 4XY 0.00211 -0.00128 -0.00073 0.00053 -0.00025 137 4XZ -0.00432 0.00295 0.00129 -0.00186 0.00050 138 4YZ -0.00119 -0.00039 -0.00004 0.00065 -0.00002 139 18 H 1S -0.01062 -0.00064 0.00583 0.01638 -0.00073 140 2S 0.00470 -0.00791 -0.00164 0.01098 -0.00236 141 19 C 1S 0.00441 -0.00195 -0.00174 -0.00055 -0.00013 142 2S -0.01066 0.00371 0.00450 0.00153 0.00046 143 2PX -0.02252 0.00720 0.00801 -0.00182 0.00085 144 2PY 0.01986 -0.01115 -0.00185 -0.00037 -0.00069 145 2PZ -0.00499 0.00110 -0.00019 -0.00543 -0.00078 146 3S -0.01702 0.00755 0.00930 -0.00024 0.00043 147 3PX 0.00293 -0.00166 0.00166 0.00282 0.00040 148 3PY 0.00174 -0.00256 -0.00222 -0.00177 -0.00023 149 3PZ 0.00303 -0.00449 -0.00037 0.00136 -0.00081 150 4XX 0.00438 -0.00203 -0.00105 0.00150 -0.00016 151 4YY 0.00007 -0.00003 0.00010 0.00019 0.00011 152 4ZZ -0.00393 0.00212 0.00056 -0.00179 0.00002 153 4XY 0.00012 0.00035 0.00061 -0.00099 0.00006 154 4XZ 0.00141 -0.00049 -0.00049 0.00036 0.00002 155 4YZ -0.00333 0.00212 0.00020 -0.00163 0.00010 156 20 H 1S -0.01644 0.00772 0.00280 -0.00734 -0.00002 157 2S -0.01638 0.01097 0.00007 -0.01112 0.00057 158 21 H 1S 0.02124 -0.00911 -0.00519 0.00660 -0.00057 159 2S 0.03727 -0.01743 -0.00884 0.01116 -0.00089 160 22 O 1S -0.00666 0.00418 0.00412 -0.00090 0.00039 161 2S 0.00858 -0.00552 -0.00928 0.00350 -0.00067 162 2PX 0.05485 -0.03477 -0.01849 0.03032 -0.00362 163 2PY -0.05049 0.02313 0.00310 -0.00673 0.00040 164 2PZ 0.06750 -0.04152 -0.00474 0.04287 -0.00057 165 3S 0.03563 -0.03091 -0.01503 -0.00248 -0.00156 166 3PX 0.04372 -0.03136 -0.01192 0.02063 -0.00261 167 3PY -0.03422 0.01394 0.00086 -0.00485 0.00022 168 3PZ 0.05176 -0.03106 -0.00466 0.03317 -0.00102 169 4XX -0.00041 0.00127 -0.00010 0.00083 0.00013 170 4YY -0.00402 0.00184 0.00055 -0.00020 0.00005 171 4ZZ -0.00075 0.00035 0.00016 0.00057 0.00001 172 4XY 0.00177 -0.00109 -0.00079 0.00073 -0.00017 173 4XZ 0.00130 -0.00029 -0.00006 0.00015 0.00006 174 4YZ 0.00191 -0.00133 -0.00016 0.00166 0.00004 175 23 O 1S -0.00081 0.00027 -0.00041 0.00099 -0.00007 176 2S 0.00248 -0.00064 0.00141 -0.00299 0.00025 177 2PX 0.01723 -0.00598 0.00487 0.00035 -0.00016 178 2PY -0.02036 0.01342 -0.00969 -0.00863 -0.00004 179 2PZ 0.00801 -0.00176 -0.00157 -0.00398 0.00014 180 3S -0.00253 0.00025 -0.00021 -0.00050 0.00006 181 3PX 0.01011 -0.00347 0.00385 0.00092 0.00003 182 3PY -0.01439 0.01092 -0.00656 -0.00701 0.00005 183 3PZ 0.01075 -0.00244 -0.00062 -0.00246 0.00007 184 4XX 0.00042 -0.00023 -0.00005 0.00022 0.00000 185 4YY 0.00034 -0.00018 0.00067 0.00014 0.00000 186 4ZZ -0.00016 0.00055 -0.00030 -0.00047 0.00007 187 4XY -0.00091 0.00040 -0.00014 0.00009 0.00006 188 4XZ -0.00015 0.00005 -0.00004 0.00001 -0.00001 189 4YZ 0.00006 0.00001 0.00003 0.00006 -0.00004 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00040 0.00143 13 4XY 0.00020 -0.00006 0.00086 14 4XZ -0.00002 -0.00021 -0.00056 0.00088 15 4YZ -0.00013 0.00063 0.00003 -0.00017 0.00089 16 2 C 1S 0.00090 0.00054 -0.00311 0.00335 0.00156 17 2S -0.00250 -0.00161 0.00578 -0.00682 -0.00283 18 2PX -0.00352 -0.00111 0.00649 -0.00818 -0.00430 19 2PY -0.00941 0.00046 -0.00443 -0.00376 0.00246 20 2PZ 0.00180 0.00937 -0.00418 -0.00307 0.00068 21 3S -0.00152 -0.00287 0.00422 -0.00571 -0.00218 22 3PX -0.00154 -0.00050 0.00316 -0.00348 -0.00266 23 3PY -0.00371 -0.00014 -0.00310 -0.00074 0.00150 24 3PZ 0.00079 0.00356 -0.00230 -0.00119 -0.00042 25 4XX -0.00040 -0.00028 -0.00032 0.00047 -0.00015 26 4YY 0.00080 -0.00024 0.00035 0.00004 -0.00020 27 4ZZ -0.00027 0.00070 -0.00019 -0.00016 0.00040 28 4XY 0.00014 -0.00022 0.00018 -0.00026 -0.00013 29 4XZ 0.00011 -0.00021 -0.00015 0.00033 -0.00017 30 4YZ -0.00010 0.00042 -0.00015 -0.00007 0.00003 31 3 C 1S -0.00051 -0.00021 0.00116 -0.00028 -0.00062 32 2S 0.00068 0.00070 -0.00262 0.00101 0.00138 33 2PX 0.00142 -0.00012 -0.00676 0.00111 0.00333 34 2PY -0.00138 -0.00031 0.00364 -0.00075 -0.00199 35 2PZ -0.00081 -0.00067 0.00357 -0.00025 -0.00195 36 3S 0.00034 -0.00062 -0.00125 0.00048 0.00116 37 3PX -0.00039 0.00095 -0.00316 0.00087 0.00225 38 3PY -0.00028 0.00111 0.00051 0.00059 -0.00057 39 3PZ 0.00037 -0.00051 0.00197 -0.00053 -0.00039 40 4XX 0.00017 0.00006 0.00003 0.00002 0.00025 41 4YY 0.00002 -0.00015 0.00013 -0.00005 -0.00009 42 4ZZ -0.00009 0.00012 -0.00003 0.00006 -0.00023 43 4XY -0.00029 0.00020 0.00015 0.00004 -0.00011 44 4XZ -0.00024 0.00024 0.00021 -0.00004 0.00018 45 4YZ 0.00016 -0.00012 -0.00013 -0.00001 0.00001 46 4 C 1S -0.00698 0.00232 -0.00026 0.00002 0.00022 47 2S 0.01202 -0.00546 0.00029 -0.00011 -0.00033 48 2PX 0.00021 0.00119 0.01072 -0.00079 0.00077 49 2PY -0.00854 0.00754 0.00029 -0.00050 0.00025 50 2PZ 0.00017 -0.00049 0.00053 0.00010 0.01113 51 3S 0.01357 -0.00625 -0.00010 0.00032 -0.00083 52 3PX 0.00009 0.00023 0.00559 -0.00078 0.00028 53 3PY -0.00470 0.00315 0.00001 -0.00068 0.00016 54 3PZ -0.00016 0.00003 0.00002 0.00023 0.00512 55 4XX -0.00019 0.00023 0.00004 0.00002 0.00044 56 4YY -0.00004 -0.00017 -0.00008 0.00009 0.00002 57 4ZZ -0.00017 0.00026 0.00006 -0.00003 -0.00047 58 4XY 0.00008 -0.00006 0.00063 -0.00046 0.00013 59 4XZ 0.00009 -0.00003 0.00046 -0.00006 0.00013 60 4YZ -0.00002 0.00047 0.00013 -0.00013 0.00079 61 5 H 1S -0.00517 -0.00226 -0.00898 0.01120 -0.00515 62 2S -0.00369 -0.00259 -0.00767 0.00964 -0.00511 63 6 H 1S -0.00563 0.01394 -0.00071 -0.00148 0.01029 64 2S -0.00413 0.01340 0.00005 -0.00262 0.00953 65 7 H 1S 0.00231 0.00077 0.00647 -0.00138 0.00457 66 2S -0.00085 0.00269 0.00594 -0.00189 0.00482 67 8 H 1S 0.00194 -0.00061 0.00002 0.00002 -0.00770 68 2S -0.00138 0.00013 -0.00031 0.00046 -0.00741 69 9 C 1S 0.00024 -0.00203 0.00015 0.00083 -0.00031 70 2S -0.00105 0.00391 -0.00062 -0.00207 0.00095 71 2PX -0.00292 0.00441 0.00171 -0.00312 -0.00054 72 2PY 0.00141 -0.00315 0.00144 0.00239 -0.00026 73 2PZ 0.00268 -0.00713 0.00216 0.00599 -0.00111 74 3S -0.00237 0.00447 0.00060 -0.00222 0.00129 75 3PX -0.00187 0.00299 0.00108 -0.00148 -0.00022 76 3PY 0.00000 -0.00275 0.00120 0.00069 -0.00120 77 3PZ 0.00116 -0.00324 0.00008 0.00228 -0.00094 78 4XX 0.00006 -0.00020 -0.00002 0.00012 -0.00007 79 4YY 0.00028 -0.00005 0.00014 0.00016 -0.00002 80 4ZZ -0.00025 -0.00002 0.00003 -0.00025 -0.00001 81 4XY -0.00005 0.00017 -0.00009 0.00005 0.00011 82 4XZ 0.00005 0.00011 -0.00015 0.00024 0.00014 83 4YZ 0.00005 0.00025 0.00003 -0.00024 0.00000 84 10 H 1S 0.00008 -0.00170 0.00038 0.00152 -0.00020 85 2S -0.00024 -0.00298 0.00080 0.00162 -0.00079 86 11 C 1S -0.00020 -0.00017 -0.00019 -0.00032 0.00006 87 2S 0.00033 0.00013 0.00074 0.00063 -0.00051 88 2PX -0.00226 0.00469 -0.00082 -0.00076 0.00168 89 2PY -0.00138 0.00068 -0.00070 -0.00110 -0.00083 90 2PZ 0.00033 -0.00048 -0.00053 -0.00009 0.00078 91 3S 0.00101 0.00167 -0.00049 0.00175 -0.00086 92 3PX -0.00162 0.00354 -0.00043 -0.00033 0.00118 93 3PY -0.00134 -0.00048 0.00024 -0.00060 -0.00114 94 3PZ 0.00040 -0.00093 0.00069 -0.00038 0.00074 95 4XX 0.00003 -0.00008 0.00000 0.00001 0.00004 96 4YY -0.00007 0.00007 0.00005 -0.00007 -0.00003 97 4ZZ -0.00003 0.00003 -0.00017 0.00001 0.00005 98 4XY 0.00010 -0.00016 -0.00012 0.00014 0.00005 99 4XZ -0.00005 0.00005 0.00017 -0.00001 -0.00010 100 4YZ -0.00010 0.00026 -0.00019 -0.00022 0.00011 101 12 H 1S -0.00036 0.00065 -0.00086 -0.00063 0.00028 102 2S -0.00067 0.00171 -0.00174 -0.00107 0.00103 103 13 H 1S -0.00010 -0.00064 0.00157 -0.00025 -0.00094 104 2S 0.00041 -0.00177 0.00217 -0.00086 -0.00132 105 14 H 1S 0.00621 -0.00137 0.00485 -0.00014 -0.00258 106 2S 0.00669 -0.00148 0.00269 0.00126 -0.00158 107 15 C 1S -0.00002 -0.00038 -0.00019 -0.00015 -0.00001 108 2S 0.00006 0.00094 0.00070 0.00009 -0.00002 109 2PX -0.00077 0.00083 0.00041 0.00071 0.00050 110 2PY -0.00139 0.00047 0.00073 -0.00075 0.00145 111 2PZ 0.00014 0.00092 0.00040 -0.00027 0.00021 112 3S 0.00041 0.00238 0.00173 0.00082 0.00178 113 3PX -0.00030 0.00084 -0.00045 0.00033 0.00023 114 3PY -0.00120 0.00047 0.00063 -0.00080 0.00114 115 3PZ -0.00040 0.00088 0.00037 0.00025 0.00056 116 4XX 0.00005 0.00003 -0.00032 -0.00003 0.00015 117 4YY -0.00002 -0.00003 0.00007 0.00005 -0.00008 118 4ZZ -0.00006 -0.00002 0.00014 -0.00001 -0.00005 119 4XY 0.00005 0.00012 0.00012 -0.00007 -0.00004 120 4XZ -0.00001 0.00002 0.00007 0.00003 0.00002 121 4YZ 0.00007 0.00008 0.00009 -0.00006 -0.00006 122 16 H 1S -0.00057 -0.00026 0.00030 0.00019 0.00012 123 2S -0.00072 -0.00075 -0.00005 0.00049 -0.00036 124 17 C 1S 0.00019 0.00035 0.00048 -0.00108 0.00008 125 2S -0.00072 -0.00120 -0.00118 0.00272 -0.00021 126 2PX -0.00296 -0.00395 -0.00091 0.00312 0.00053 127 2PY 0.00079 0.00095 0.00056 -0.00129 -0.00099 128 2PZ -0.00115 -0.00194 -0.00089 0.00101 0.00114 129 3S -0.00158 -0.00187 -0.00194 0.00383 -0.00237 130 3PX -0.00155 -0.00103 0.00006 0.00115 0.00022 131 3PY 0.00008 0.00094 0.00083 -0.00151 -0.00001 132 3PZ -0.00080 -0.00017 -0.00075 0.00080 0.00010 133 4XX -0.00014 -0.00015 0.00031 -0.00041 0.00002 134 4YY 0.00023 -0.00001 0.00007 0.00009 -0.00010 135 4ZZ 0.00000 0.00025 -0.00017 0.00002 0.00003 136 4XY -0.00006 0.00014 -0.00007 -0.00014 0.00004 137 4XZ -0.00017 -0.00021 -0.00009 0.00010 0.00001 138 4YZ -0.00010 0.00007 -0.00006 0.00000 0.00003 139 18 H 1S -0.00004 0.00114 -0.00050 0.00063 -0.00027 140 2S -0.00012 0.00273 -0.00045 -0.00063 0.00044 141 19 C 1S -0.00001 -0.00008 -0.00004 -0.00011 -0.00006 142 2S -0.00019 0.00018 0.00004 0.00014 0.00024 143 2PX -0.00028 -0.00014 0.00000 0.00044 0.00022 144 2PY -0.00036 0.00001 0.00055 -0.00072 0.00002 145 2PZ -0.00014 0.00028 0.00003 -0.00041 -0.00003 146 3S -0.00025 0.00023 0.00004 0.00029 0.00035 147 3PX 0.00020 -0.00058 -0.00002 0.00026 0.00001 148 3PY -0.00006 0.00003 0.00053 -0.00043 -0.00004 149 3PZ -0.00013 0.00070 0.00007 -0.00056 -0.00008 150 4XX 0.00009 0.00008 -0.00001 -0.00012 -0.00002 151 4YY -0.00005 -0.00005 0.00000 0.00009 -0.00004 152 4ZZ -0.00002 -0.00003 -0.00001 0.00002 0.00005 153 4XY -0.00004 -0.00007 -0.00008 0.00005 0.00002 154 4XZ -0.00002 -0.00002 0.00000 0.00001 -0.00002 155 4YZ 0.00000 -0.00002 -0.00006 0.00008 0.00004 156 20 H 1S -0.00013 -0.00006 -0.00001 0.00001 0.00019 157 2S 0.00010 -0.00102 -0.00011 0.00046 0.00016 158 21 H 1S 0.00030 0.00025 0.00001 -0.00044 -0.00010 159 2S 0.00059 0.00008 0.00000 -0.00068 -0.00028 160 22 O 1S 0.00019 0.00002 -0.00027 0.00029 0.00006 161 2S -0.00018 0.00018 0.00052 -0.00057 -0.00025 162 2PX 0.00100 0.00218 0.00127 -0.00288 -0.00027 163 2PY 0.00080 0.00084 0.00000 0.00018 0.00059 164 2PZ 0.00021 0.00072 0.00065 -0.00067 -0.00103 165 3S -0.00095 0.00030 0.00170 -0.00187 0.00032 166 3PX 0.00054 0.00148 0.00115 -0.00220 0.00010 167 3PY 0.00042 0.00065 0.00008 -0.00003 0.00048 168 3PZ 0.00044 0.00068 0.00052 -0.00064 -0.00096 169 4XX 0.00001 -0.00002 -0.00009 0.00011 -0.00001 170 4YY 0.00007 0.00002 0.00001 0.00002 -0.00002 171 4ZZ 0.00001 0.00001 -0.00002 0.00002 -0.00006 172 4XY 0.00006 0.00011 0.00005 -0.00012 -0.00002 173 4XZ 0.00001 -0.00004 -0.00001 0.00001 0.00001 174 4YZ -0.00003 0.00002 0.00001 -0.00001 -0.00002 175 23 O 1S -0.00001 0.00003 0.00028 -0.00003 0.00001 176 2S -0.00003 -0.00001 -0.00068 0.00011 0.00014 177 2PX 0.00035 0.00025 -0.00141 -0.00041 0.00055 178 2PY 0.00029 0.00033 0.00006 0.00037 -0.00026 179 2PZ -0.00029 0.00027 -0.00025 0.00031 -0.00011 180 3S 0.00015 -0.00008 -0.00191 0.00013 -0.00074 181 3PX 0.00027 -0.00009 -0.00129 -0.00025 0.00011 182 3PY 0.00036 0.00004 0.00009 0.00047 -0.00020 183 3PZ -0.00012 0.00014 -0.00016 0.00020 -0.00005 184 4XX -0.00002 0.00005 0.00006 -0.00002 0.00004 185 4YY -0.00003 0.00002 0.00002 0.00000 0.00007 186 4ZZ -0.00005 -0.00003 0.00002 0.00005 0.00006 187 4XY -0.00005 0.00000 0.00006 0.00002 0.00001 188 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00001 189 4YZ 0.00004 -0.00001 0.00002 -0.00002 -0.00002 16 17 18 19 20 16 2 C 1S 2.05297 17 2S -0.05118 0.30955 18 2PX 0.00238 0.00076 0.38625 19 2PY 0.00475 -0.00177 -0.00001 0.41093 20 2PZ 0.00030 -0.00056 0.00078 0.00039 0.38916 21 3S -0.21887 0.29790 -0.05696 0.00546 -0.00351 22 3PX -0.00066 0.00659 0.16301 -0.00385 0.00234 23 3PY -0.01886 0.00322 -0.02454 0.16094 0.00190 24 3PZ 0.00487 -0.00839 0.01704 0.00080 0.16833 25 4XX -0.01365 -0.00740 0.00171 0.00844 -0.01130 26 4YY -0.01744 0.00096 0.00022 -0.02305 0.00108 27 4ZZ -0.01388 -0.00649 -0.00155 0.01059 0.01052 28 4XY 0.00005 0.00024 0.01046 -0.00093 0.00017 29 4XZ -0.00004 0.00002 -0.01228 0.00012 -0.00316 30 4YZ 0.00007 -0.00029 -0.00017 0.00149 0.01234 31 3 C 1S -0.00523 0.00619 0.00094 0.00897 0.00104 32 2S 0.00619 -0.02383 -0.00470 -0.02923 0.00147 33 2PX 0.00094 -0.00470 -0.04535 -0.00147 0.00297 34 2PY -0.00897 0.02923 0.00147 0.02700 0.00130 35 2PZ 0.00104 0.00147 0.00297 -0.00131 -0.05069 36 3S 0.02966 -0.01989 0.01084 -0.01591 -0.02501 37 3PX -0.00006 -0.00223 -0.03744 0.00197 -0.00318 38 3PY -0.01124 0.00176 -0.00914 -0.02136 0.02096 39 3PZ 0.00209 -0.00235 0.00759 -0.00664 -0.02646 40 4XX -0.00030 -0.00066 0.00058 -0.00165 0.00160 41 4YY -0.00116 0.00100 -0.00011 0.00186 0.00013 42 4ZZ -0.00040 -0.00056 -0.00052 -0.00159 -0.00100 43 4XY 0.00007 0.00001 0.00155 0.00003 0.00008 44 4XZ -0.00005 0.00015 -0.00088 0.00006 0.00014 45 4YZ -0.00022 0.00030 -0.00006 0.00012 0.00224 46 4 C 1S -0.00208 0.00510 0.00380 0.00993 -0.00364 47 2S 0.00475 -0.00992 -0.01258 -0.01840 0.00986 48 2PX -0.00401 0.01731 0.01258 0.00997 -0.01239 49 2PY -0.00800 0.02441 0.03269 0.03556 -0.01393 50 2PZ 0.00169 -0.00839 -0.00628 -0.00431 0.00485 51 3S -0.00137 -0.02016 -0.00387 -0.08173 0.02190 52 3PX -0.00048 0.01138 0.00993 0.00977 -0.01516 53 3PY -0.00412 0.01726 0.03073 0.04888 -0.00991 54 3PZ 0.00033 -0.00500 -0.00705 -0.00334 -0.00246 55 4XX 0.00000 -0.00050 -0.00030 -0.00043 0.00099 56 4YY -0.00051 0.00068 0.00142 0.00138 -0.00081 57 4ZZ -0.00021 0.00070 -0.00012 0.00031 -0.00067 58 4XY -0.00116 0.00262 0.00676 0.00364 -0.00357 59 4XZ -0.00028 0.00101 0.00111 0.00075 -0.00025 60 4YZ 0.00062 -0.00138 -0.00333 -0.00199 0.00195 61 5 H 1S 0.00744 -0.02038 -0.03405 0.00018 -0.00134 62 2S 0.00946 -0.02187 -0.06976 0.00050 -0.00933 63 6 H 1S 0.00735 -0.01926 -0.01976 -0.00083 0.02936 64 2S 0.01074 -0.02313 -0.03345 -0.00314 0.06888 65 7 H 1S -0.00283 0.01032 0.01719 0.00854 -0.00581 66 2S -0.00450 0.01231 0.02112 0.01771 -0.00481 67 8 H 1S -0.00231 0.00988 0.01297 0.00803 -0.01077 68 2S -0.00336 0.01151 0.01381 0.01768 -0.02343 69 9 C 1S 0.01229 -0.02036 0.00416 -0.02831 -0.06377 70 2S -0.02407 0.03891 -0.01098 0.05616 0.13463 71 2PX -0.00378 0.00988 0.05068 0.00804 0.02184 72 2PY 0.02725 -0.05966 0.01068 -0.05421 -0.13969 73 2PZ 0.05737 -0.11571 0.02137 -0.11415 -0.25792 74 3S 0.01870 0.00331 0.00873 0.08895 0.09974 75 3PX -0.00074 0.00413 0.01045 0.00433 0.00440 76 3PY 0.00696 -0.01141 0.01082 0.00250 -0.08256 77 3PZ -0.00129 -0.02310 -0.00260 -0.04014 -0.08394 78 4XX 0.00131 -0.00272 0.00158 -0.00211 -0.00499 79 4YY 0.00115 -0.00281 0.00005 -0.01111 -0.00411 80 4ZZ -0.00453 0.00878 -0.00158 0.00902 0.00143 81 4XY 0.00035 -0.00061 -0.00480 0.00008 -0.00098 82 4XZ 0.00042 -0.00098 -0.00985 -0.00098 -0.00112 83 4YZ -0.00436 0.00804 -0.00103 -0.00343 0.01047 84 10 H 1S 0.01137 -0.02453 0.00242 -0.00039 -0.05276 85 2S 0.01490 -0.02506 0.00709 0.00444 -0.09692 86 11 C 1S -0.00335 0.00821 -0.00071 0.01189 0.01099 87 2S 0.00731 -0.01878 0.00265 -0.02706 -0.03236 88 2PX 0.00058 -0.00116 -0.03771 -0.00133 -0.00225 89 2PY -0.01074 0.03094 -0.00341 0.03501 0.03581 90 2PZ -0.00478 0.01414 -0.00283 0.00691 0.01999 91 3S -0.00468 -0.01664 -0.01563 -0.08364 0.00758 92 3PX 0.00000 -0.00113 -0.03620 -0.00156 0.00103 93 3PY -0.00303 0.01537 0.00173 0.04550 -0.00931 94 3PZ 0.00516 0.00490 0.00507 0.00341 -0.01937 95 4XX -0.00011 0.00022 0.00016 -0.00009 -0.00078 96 4YY -0.00071 0.00137 -0.00019 0.00299 0.00315 97 4ZZ -0.00013 0.00003 -0.00039 0.00028 0.00087 98 4XY 0.00012 -0.00037 -0.00209 -0.00039 -0.00088 99 4XZ 0.00000 0.00016 0.00025 0.00004 -0.00015 100 4YZ -0.00189 0.00402 -0.00088 0.00573 0.01074 101 12 H 1S -0.00729 0.01717 -0.00256 0.01850 0.03755 102 2S -0.01089 0.02137 -0.00652 0.03312 0.07437 103 13 H 1S -0.00268 0.00904 0.00036 0.00793 -0.00113 104 2S -0.00344 0.01539 0.00442 0.02232 -0.00649 105 14 H 1S -0.05610 0.10573 -0.00381 -0.27019 0.00797 106 2S -0.01339 0.02466 -0.00305 -0.23867 0.01237 107 15 C 1S -0.00250 0.00622 -0.00612 0.01006 -0.00477 108 2S 0.00628 -0.01170 0.01984 -0.02015 0.01593 109 2PX 0.00187 -0.00964 0.00129 -0.00681 0.00901 110 2PY -0.01030 0.02767 -0.03219 0.03819 -0.02183 111 2PZ 0.00355 -0.00990 0.01439 -0.00655 0.01083 112 3S -0.00174 -0.02672 0.00697 -0.07810 0.01066 113 3PX -0.00055 -0.00417 -0.00647 -0.00447 0.01639 114 3PY -0.00496 0.01896 -0.01885 0.04585 -0.01155 115 3PZ -0.00095 -0.00724 -0.00463 -0.00155 -0.00861 116 4XX -0.00035 0.00000 -0.00131 0.00027 0.00019 117 4YY -0.00040 0.00047 -0.00088 0.00094 -0.00086 118 4ZZ -0.00010 0.00047 0.00064 0.00004 -0.00044 119 4XY 0.00084 -0.00169 0.00454 -0.00347 0.00377 120 4XZ 0.00021 -0.00101 0.00080 -0.00078 0.00062 121 4YZ 0.00104 -0.00194 0.00509 -0.00279 0.00362 122 16 H 1S -0.00363 0.01061 -0.01619 0.00948 -0.01529 123 2S -0.00518 0.01287 -0.02587 0.02039 -0.03080 124 17 C 1S 0.01034 -0.02019 0.05102 -0.02225 0.03379 125 2S -0.02091 0.03153 -0.10880 0.04322 -0.07556 126 2PX -0.04312 0.08555 -0.16262 0.08517 -0.13859 127 2PY 0.02028 -0.04300 0.09856 -0.02739 0.06575 128 2PZ -0.03938 0.07801 -0.15880 0.06286 -0.10316 129 3S 0.01726 0.01479 -0.09957 0.06823 -0.05989 130 3PX 0.00098 0.00951 -0.04120 0.03502 -0.06692 131 3PY 0.00529 -0.00735 0.04556 0.00668 0.03587 132 3PZ -0.00304 0.02310 -0.05848 0.02436 -0.02838 133 4XX -0.00311 0.00578 0.00544 0.00456 -0.00856 134 4YY 0.00109 -0.00316 0.00365 -0.01024 0.00272 135 4ZZ 0.00005 -0.00069 -0.00088 0.00132 0.01047 136 4XY 0.00292 -0.00531 0.00550 0.00446 0.00517 137 4XZ -0.00504 0.00918 -0.01096 0.00563 -0.00310 138 4YZ 0.00195 -0.00344 0.00371 0.00386 0.00154 139 18 H 1S 0.01149 -0.02385 0.02467 -0.00271 0.03760 140 2S 0.01621 -0.02898 0.05029 -0.00352 0.08202 141 19 C 1S 0.00086 -0.00202 0.00411 -0.00060 0.00266 142 2S -0.00191 0.00647 -0.01134 0.00287 -0.00663 143 2PX -0.00265 0.00743 -0.01068 0.00200 -0.00826 144 2PY 0.00103 -0.00388 0.01143 0.00476 0.00143 145 2PZ 0.00193 -0.00556 0.01078 -0.00265 0.00410 146 3S -0.00422 0.00732 -0.02372 0.00625 -0.00804 147 3PX -0.00083 0.00055 0.00008 0.00012 -0.00359 148 3PY -0.00030 0.00081 0.00835 0.00056 -0.00189 149 3PZ 0.00340 -0.00686 0.01659 -0.00450 0.00852 150 4XX 0.00085 -0.00122 0.00300 -0.00059 0.00151 151 4YY 0.00028 -0.00034 -0.00005 -0.00025 0.00054 152 4ZZ -0.00083 0.00117 -0.00252 0.00088 -0.00122 153 4XY -0.00055 0.00094 -0.00273 0.00085 -0.00087 154 4XZ 0.00013 -0.00019 -0.00005 0.00032 0.00040 155 4YZ -0.00077 0.00136 -0.00282 0.00041 -0.00145 156 20 H 1S -0.00254 0.00342 -0.00692 0.00233 -0.00548 157 2S -0.00545 0.00713 -0.01370 0.00492 -0.01259 158 21 H 1S 0.00303 -0.00476 0.01069 -0.00195 0.00571 159 2S 0.00611 -0.01070 0.02739 -0.00593 0.01110 160 22 O 1S -0.00205 0.00602 -0.01202 -0.00124 0.00028 161 2S 0.00420 -0.01145 0.02594 0.00301 0.00136 162 2PX 0.01804 -0.03191 0.07268 -0.01158 0.02060 163 2PY -0.00523 0.01365 -0.01464 -0.00471 -0.01141 164 2PZ 0.01901 -0.02584 0.05310 -0.02004 0.02747 165 3S 0.00708 -0.02334 0.06710 0.00721 -0.01491 166 3PX 0.01311 -0.02569 0.06122 -0.00699 0.01023 167 3PY -0.00434 0.01001 -0.00949 -0.00341 -0.01400 168 3PZ 0.01698 -0.02530 0.05092 -0.02166 0.03115 169 4XX -0.00084 0.00124 -0.00594 0.00156 -0.00204 170 4YY -0.00072 0.00153 -0.00080 -0.00137 0.00008 171 4ZZ 0.00016 0.00001 0.00103 -0.00039 0.00313 172 4XY 0.00075 -0.00170 0.00393 -0.00080 0.00118 173 4XZ -0.00013 0.00075 -0.00173 0.00026 -0.00051 174 4YZ 0.00045 -0.00054 0.00091 0.00039 -0.00001 175 23 O 1S -0.00016 -0.00071 0.00098 -0.00072 -0.00069 176 2S -0.00049 0.00228 -0.00687 0.00349 -0.00195 177 2PX -0.00165 0.00971 -0.01378 0.00914 -0.00702 178 2PY 0.00136 -0.00487 0.00630 -0.00940 0.00642 179 2PZ 0.00266 -0.00142 0.00298 -0.00715 0.00666 180 3S 0.00403 -0.00189 0.00510 0.00181 0.01903 181 3PX -0.00110 0.00853 -0.01015 0.00905 -0.00175 182 3PY 0.00046 -0.00378 0.00140 -0.00973 0.00321 183 3PZ 0.00198 0.00010 0.00239 -0.00600 0.00467 184 4XX 0.00011 0.00000 -0.00017 0.00052 -0.00019 185 4YY -0.00027 0.00031 -0.00129 0.00041 -0.00125 186 4ZZ -0.00046 0.00049 -0.00228 0.00096 -0.00163 187 4XY -0.00033 0.00035 -0.00093 0.00085 -0.00068 188 4XZ 0.00010 -0.00016 0.00048 -0.00032 0.00039 189 4YZ 0.00007 -0.00037 0.00079 -0.00052 0.00038 21 22 23 24 25 21 3S 0.38163 22 3PX -0.02089 0.07566 23 3PY 0.04078 -0.01388 0.08385 24 3PZ -0.02362 0.00693 -0.00413 0.08323 25 4XX -0.00773 0.00058 0.00235 -0.00394 0.00139 26 4YY 0.00363 0.00034 -0.00801 0.00032 -0.00064 27 4ZZ -0.00659 -0.00080 0.00342 0.00408 0.00000 28 4XY -0.00135 0.00371 -0.00126 0.00039 -0.00001 29 4XZ 0.00105 -0.00456 0.00029 -0.00183 0.00003 30 4YZ -0.00032 0.00009 0.00068 0.00427 -0.00031 31 3 C 1S 0.02966 -0.00006 0.01124 0.00209 -0.00030 32 2S -0.01989 -0.00223 -0.00176 -0.00235 -0.00066 33 2PX 0.01084 -0.03744 0.00914 0.00759 0.00058 34 2PY 0.01591 -0.00197 -0.02136 0.00664 0.00165 35 2PZ -0.02501 -0.00318 -0.02096 -0.02646 0.00160 36 3S -0.01427 0.00724 0.01069 -0.02036 -0.00109 37 3PX 0.00724 -0.02424 0.00699 0.00002 0.00057 38 3PY -0.01069 -0.00699 -0.02588 0.01432 0.00059 39 3PZ -0.02036 0.00002 -0.01432 -0.00844 0.00039 40 4XX -0.00109 0.00057 -0.00059 0.00039 0.00002 41 4YY 0.00023 -0.00028 -0.00030 0.00044 -0.00003 42 4ZZ -0.00088 -0.00027 -0.00126 -0.00033 0.00010 43 4XY -0.00064 0.00180 0.00009 0.00008 0.00000 44 4XZ 0.00030 -0.00028 -0.00011 -0.00056 -0.00011 45 4YZ 0.00117 -0.00001 0.00061 0.00222 -0.00008 46 4 C 1S 0.00215 0.00361 0.00467 -0.00247 0.00031 47 2S -0.00462 -0.00893 -0.00866 0.00545 -0.00088 48 2PX -0.00698 0.01632 -0.02353 -0.02002 0.00064 49 2PY 0.01415 0.03079 0.00995 -0.01501 0.00266 50 2PZ 0.00279 -0.01835 0.01284 -0.00662 -0.00052 51 3S -0.01653 -0.00422 -0.03344 0.01540 -0.00192 52 3PX 0.00021 0.01006 -0.00717 -0.01573 0.00007 53 3PY 0.00898 0.01985 0.01569 -0.00621 0.00218 54 3PZ -0.00041 -0.01094 0.00328 -0.00546 0.00002 55 4XX 0.00008 0.00017 0.00083 -0.00019 -0.00006 56 4YY 0.00034 -0.00039 0.00028 0.00037 0.00017 57 4ZZ -0.00062 0.00095 -0.00111 -0.00051 0.00006 58 4XY 0.00125 0.00316 0.00051 -0.00197 -0.00003 59 4XZ 0.00048 0.00087 -0.00059 -0.00053 0.00002 60 4YZ -0.00116 -0.00225 -0.00057 0.00039 -0.00025 61 5 H 1S -0.01805 -0.01388 0.00932 0.00458 0.00817 62 2S -0.00923 -0.02561 0.01128 -0.00259 0.00582 63 6 H 1S -0.02989 -0.01757 0.00079 0.00919 -0.00127 64 2S -0.03484 -0.01871 -0.00308 0.02391 -0.00358 65 7 H 1S 0.00051 0.01078 -0.00696 -0.01444 0.00005 66 2S 0.00478 0.01281 -0.00008 -0.01264 -0.00027 67 8 H 1S 0.00016 0.01801 -0.00885 -0.00145 0.00123 68 2S -0.00033 0.01657 -0.00549 -0.00854 0.00209 69 9 C 1S -0.00868 0.00087 -0.01255 -0.01475 0.00259 70 2S 0.02427 -0.00265 0.02657 0.03742 -0.00590 71 2PX -0.00419 0.02264 -0.00595 0.00832 -0.00235 72 2PY -0.04292 0.00576 -0.01443 -0.07192 0.00249 73 2PZ -0.13379 0.00617 -0.05291 -0.10685 0.00807 74 3S -0.04647 0.00545 0.01531 0.02864 -0.00216 75 3PX 0.00150 0.00629 -0.00219 -0.00123 -0.00155 76 3PY -0.00990 0.00501 -0.00258 -0.03676 0.00284 77 3PZ -0.01124 -0.00244 -0.00838 -0.03587 0.00205 78 4XX -0.00202 0.00059 -0.00106 -0.00105 0.00032 79 4YY -0.00213 0.00013 -0.00403 -0.00219 -0.00016 80 4ZZ 0.00877 -0.00058 0.00360 0.00065 0.00000 81 4XY -0.00024 -0.00230 0.00008 -0.00076 -0.00005 82 4XZ 0.00029 -0.00403 0.00012 -0.00079 0.00002 83 4YZ 0.00975 -0.00019 -0.00112 0.00523 -0.00049 84 10 H 1S -0.04594 -0.00038 -0.00462 -0.02596 0.00200 85 2S -0.04296 0.00163 -0.00435 -0.04190 0.00392 86 11 C 1S 0.00712 -0.00114 0.00464 0.00858 0.00025 87 2S -0.01490 0.00124 -0.01049 -0.01978 -0.00036 88 2PX -0.00085 -0.02063 -0.00228 -0.00590 -0.00191 89 2PY 0.03005 -0.00424 0.00241 0.03801 0.00170 90 2PZ 0.03444 -0.00109 0.00094 0.02768 0.00049 91 3S -0.00388 -0.00674 -0.03037 -0.00114 -0.00166 92 3PX -0.00049 -0.01733 -0.00165 -0.00319 -0.00139 93 3PY 0.01127 -0.00009 0.00935 0.00211 0.00197 94 3PZ 0.00999 0.00272 0.00173 -0.00236 0.00018 95 4XX 0.00004 -0.00001 -0.00011 -0.00004 0.00009 96 4YY 0.00083 -0.00009 0.00075 0.00083 -0.00010 97 4ZZ 0.00077 -0.00014 0.00069 0.00120 0.00005 98 4XY 0.00034 -0.00104 0.00035 -0.00036 0.00010 99 4XZ -0.00039 0.00080 -0.00026 -0.00024 -0.00002 100 4YZ 0.00614 -0.00024 0.00302 0.00537 -0.00027 101 12 H 1S 0.03201 -0.00138 0.00565 0.03140 -0.00001 102 2S 0.03730 -0.00281 0.01546 0.04551 -0.00094 103 13 H 1S 0.00200 -0.00186 -0.01244 0.00269 0.00041 104 2S 0.01366 0.00049 -0.00314 0.00151 -0.00005 105 14 H 1S 0.10675 0.00279 -0.10034 0.00006 -0.00876 106 2S 0.03118 -0.00027 -0.08286 0.00576 -0.00718 107 15 C 1S 0.00383 -0.00357 0.00294 -0.00441 0.00034 108 2S -0.01436 0.01256 -0.00888 0.01076 -0.00111 109 2PX 0.00660 0.00843 0.01296 0.00840 -0.00184 110 2PY 0.04190 -0.02393 0.00742 -0.03643 0.00230 111 2PZ -0.02426 0.02972 0.00984 0.00370 -0.00140 112 3S -0.02303 -0.00095 -0.02350 0.01098 -0.00178 113 3PX -0.00144 -0.00186 0.00104 0.01187 -0.00108 114 3PY 0.02437 -0.00760 0.01133 -0.01694 0.00152 115 3PZ -0.01659 0.00756 0.00102 -0.00451 0.00056 116 4XX 0.00089 -0.00084 0.00172 -0.00109 -0.00006 117 4YY -0.00042 0.00060 -0.00009 0.00108 0.00008 118 4ZZ -0.00028 -0.00089 -0.00157 -0.00061 0.00011 119 4XY -0.00157 0.00213 -0.00172 0.00150 -0.00003 120 4XZ 0.00102 0.00085 0.00160 0.00001 -0.00011 121 4YZ -0.00442 0.00298 -0.00184 0.00210 -0.00022 122 16 H 1S 0.02058 -0.02136 -0.00660 -0.01121 0.00149 123 2S 0.01645 -0.02336 -0.00466 -0.01834 0.00267 124 17 C 1S 0.00722 0.00517 -0.00227 0.00957 -0.00282 125 2S 0.00649 -0.02651 0.01025 -0.02422 0.00505 126 2PX 0.09030 -0.07396 0.04094 -0.06001 -0.00149 127 2PY -0.03955 0.04870 -0.00594 0.05114 -0.00409 128 2PZ 0.12330 -0.06912 0.04311 -0.05109 0.00592 129 3S -0.02614 -0.01525 0.00654 -0.01313 0.00521 130 3PX -0.01980 -0.01764 0.00154 -0.02179 0.00184 131 3PY -0.01062 0.02522 -0.00193 0.02447 -0.00153 132 3PZ 0.02769 -0.02297 0.01055 -0.01298 0.00250 133 4XX 0.01378 0.00202 0.00434 -0.00613 0.00042 134 4YY -0.00342 0.00114 -0.00336 0.00244 -0.00047 135 4ZZ -0.00772 -0.00040 -0.00260 0.00517 -0.00023 136 4XY -0.00463 0.00167 0.00310 0.00317 0.00021 137 4XZ 0.01624 -0.00480 0.00566 -0.00286 -0.00046 138 4YZ -0.00438 0.00279 0.00129 0.00031 -0.00006 139 18 H 1S -0.07634 0.01858 -0.02208 0.02020 -0.00088 140 2S -0.08584 0.02561 -0.02467 0.03976 -0.00201 141 19 C 1S -0.00328 0.00051 0.00090 0.00243 0.00008 142 2S 0.00331 -0.00122 -0.00509 -0.00880 -0.00012 143 2PX 0.01738 -0.00004 -0.00207 -0.01846 -0.00121 144 2PY 0.00733 -0.00218 0.01521 0.00280 0.00118 145 2PZ 0.00776 0.00723 0.01423 0.00342 -0.00006 146 3S 0.00846 -0.00673 -0.00217 -0.01096 -0.00046 147 3PX -0.00273 0.00091 -0.00492 -0.00543 -0.00012 148 3PY 0.01511 0.00321 0.00529 -0.00224 0.00068 149 3PZ -0.02199 0.00779 -0.00590 0.00923 0.00039 150 4XX -0.00742 0.00169 -0.00342 0.00198 0.00047 151 4YY -0.00288 -0.00088 -0.00090 0.00166 -0.00026 152 4ZZ 0.01019 -0.00060 0.00476 -0.00308 -0.00016 153 4XY 0.00404 -0.00186 0.00231 -0.00085 -0.00018 154 4XZ -0.00240 -0.00038 -0.00029 0.00146 0.00002 155 4YZ 0.00705 -0.00079 0.00137 -0.00192 -0.00016 156 20 H 1S 0.03485 0.00089 0.01877 -0.01100 -0.00060 157 2S 0.06597 -0.00319 0.03389 -0.01845 -0.00105 158 21 H 1S -0.03103 0.00356 -0.01264 0.01209 0.00164 159 2S -0.05419 0.00979 -0.02186 0.01957 0.00231 160 22 O 1S -0.00378 0.00261 -0.00936 -0.00346 -0.00109 161 2S 0.01227 -0.00377 0.02024 0.00587 0.00239 162 2PX -0.12310 0.04175 -0.04587 0.02453 0.01078 163 2PY 0.03910 0.02341 -0.02377 -0.03382 0.00115 164 2PZ -0.22632 0.01812 -0.09214 0.05856 0.00248 165 3S -0.00179 0.00133 0.02772 0.01014 0.00206 166 3PX -0.09796 0.03137 -0.03606 0.01689 0.00659 167 3PY 0.02837 0.01519 -0.01492 -0.02534 0.00123 168 3PZ -0.16973 0.01863 -0.06857 0.04801 0.00209 169 4XX -0.00132 -0.00214 -0.00021 -0.00035 0.00043 170 4YY 0.00402 0.00150 -0.00145 -0.00219 -0.00009 171 4ZZ -0.00054 0.00063 -0.00008 0.00110 -0.00023 172 4XY -0.00490 0.00293 -0.00213 0.00114 0.00041 173 4XZ -0.00134 -0.00097 -0.00097 0.00021 0.00004 174 4YZ -0.00755 0.00025 -0.00289 0.00134 0.00015 175 23 O 1S 0.00838 -0.00072 0.00181 -0.00194 0.00031 176 2S -0.01741 -0.00072 -0.00305 0.00090 -0.00062 177 2PX -0.00723 -0.00589 -0.01267 -0.00963 0.00122 178 2PY -0.00235 0.01384 -0.00674 0.01491 -0.00021 179 2PZ -0.02074 0.00116 -0.02090 0.01741 -0.00016 180 3S -0.03298 0.00455 -0.00421 0.02241 -0.00195 181 3PX 0.00281 -0.00532 -0.00565 -0.00421 0.00057 182 3PY 0.00105 0.00900 -0.00498 0.00873 -0.00024 183 3PZ -0.01593 -0.00058 -0.01749 0.01257 -0.00006 184 4XX -0.00141 0.00011 -0.00047 -0.00011 0.00010 185 4YY 0.00069 -0.00087 0.00017 -0.00178 0.00004 186 4ZZ 0.00256 -0.00144 0.00110 -0.00124 0.00007 187 4XY 0.00099 -0.00056 0.00063 -0.00033 0.00002 188 4XZ -0.00072 0.00063 -0.00032 0.00036 -0.00003 189 4YZ 0.00053 0.00035 0.00045 -0.00009 -0.00002 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00073 0.00140 28 4XY 0.00006 -0.00005 0.00063 29 4XZ -0.00002 0.00000 -0.00021 0.00119 30 4YZ -0.00004 0.00039 -0.00001 -0.00007 0.00074 31 3 C 1S -0.00116 -0.00040 -0.00007 -0.00005 0.00022 32 2S 0.00100 -0.00056 -0.00001 0.00015 -0.00030 33 2PX -0.00011 -0.00052 -0.00155 -0.00088 0.00006 34 2PY -0.00186 0.00159 0.00003 -0.00006 0.00012 35 2PZ 0.00013 -0.00100 -0.00008 0.00014 -0.00224 36 3S 0.00023 -0.00088 0.00064 0.00030 -0.00117 37 3PX -0.00028 -0.00027 -0.00180 -0.00028 0.00001 38 3PY 0.00030 0.00126 0.00009 0.00011 0.00061 39 3PZ 0.00044 -0.00033 -0.00008 -0.00056 -0.00222 40 4XX -0.00003 0.00010 0.00000 -0.00011 0.00008 41 4YY 0.00019 -0.00004 0.00000 0.00000 0.00002 42 4ZZ -0.00004 0.00002 0.00000 0.00010 -0.00002 43 4XY 0.00000 0.00000 -0.00028 -0.00011 0.00001 44 4XZ 0.00000 0.00010 0.00011 0.00051 0.00002 45 4YZ -0.00002 0.00002 0.00001 -0.00002 -0.00025 46 4 C 1S -0.00136 0.00047 -0.00097 0.00048 0.00055 47 2S 0.00282 -0.00094 0.00181 -0.00093 -0.00103 48 2PX -0.00088 0.00160 -0.00109 0.00175 0.00053 49 2PY -0.00679 0.00263 -0.00671 -0.00093 0.00351 50 2PZ 0.00027 -0.00057 0.00051 -0.00210 -0.00016 51 3S 0.00626 -0.00236 0.00183 -0.00275 -0.00115 52 3PX -0.00036 0.00045 -0.00039 0.00108 0.00016 53 3PY -0.00496 0.00167 -0.00285 -0.00183 0.00151 54 3PZ -0.00002 -0.00005 0.00035 -0.00065 0.00002 55 4XX -0.00011 0.00008 -0.00019 -0.00004 0.00009 56 4YY 0.00002 -0.00009 0.00029 -0.00024 -0.00016 57 4ZZ -0.00015 0.00012 -0.00020 0.00024 0.00012 58 4XY -0.00013 0.00003 0.00015 -0.00021 -0.00013 59 4XZ -0.00005 0.00006 -0.00004 -0.00004 0.00001 60 4YZ 0.00009 0.00023 -0.00011 -0.00018 0.00001 61 5 H 1S -0.00290 -0.00273 -0.00173 0.00225 0.00103 62 2S -0.00238 -0.00199 -0.00299 0.00496 0.00071 63 6 H 1S -0.00243 0.00610 -0.00183 -0.00525 0.00118 64 2S -0.00181 0.00713 -0.00214 -0.00229 0.00295 65 7 H 1S -0.00106 0.00119 -0.00108 -0.00091 0.00052 66 2S -0.00186 0.00181 -0.00111 -0.00046 0.00047 67 8 H 1S -0.00097 0.00017 -0.00096 0.00131 0.00041 68 2S -0.00193 0.00011 -0.00080 0.00263 0.00046 69 9 C 1S 0.00129 -0.00559 0.00031 0.00074 -0.00435 70 2S -0.00254 0.01021 -0.00068 -0.00146 0.00847 71 2PX 0.00010 0.00201 0.00436 0.01097 0.00104 72 2PY 0.00953 -0.00905 -0.00019 0.00103 0.00346 73 2PZ 0.00188 -0.00320 0.00097 0.00194 -0.01089 74 3S -0.00655 0.01144 0.00002 -0.00130 0.00687 75 3PX 0.00002 0.00145 0.00228 0.00853 0.00033 76 3PY 0.00189 -0.00424 0.00006 0.00050 -0.00048 77 3PZ 0.00169 -0.00203 0.00007 0.00120 -0.00366 78 4XX 0.00009 -0.00044 0.00006 0.00003 -0.00036 79 4YY 0.00077 -0.00040 0.00000 0.00002 0.00001 80 4ZZ -0.00073 0.00034 -0.00005 0.00002 -0.00025 81 4XY -0.00002 0.00010 0.00002 0.00065 -0.00003 82 4XZ 0.00006 -0.00004 -0.00033 0.00028 -0.00002 83 4YZ 0.00041 -0.00025 0.00001 0.00001 0.00034 84 10 H 1S -0.00433 0.00523 0.00011 -0.00020 -0.00403 85 2S -0.00413 0.00195 0.00022 0.00029 -0.00577 86 11 C 1S -0.00160 0.00067 0.00005 -0.00008 -0.00140 87 2S 0.00369 -0.00178 -0.00020 0.00014 0.00256 88 2PX 0.00030 0.00178 0.00188 0.01288 0.00024 89 2PY -0.00723 0.00179 0.00040 0.00008 -0.00703 90 2PZ -0.00172 0.00111 0.00038 0.00072 -0.00140 91 3S 0.00578 -0.00204 -0.00023 0.00070 0.00318 92 3PX 0.00014 0.00138 0.00101 0.00936 0.00020 93 3PY -0.00416 0.00081 0.00006 0.00025 -0.00238 94 3PZ -0.00015 -0.00051 0.00025 0.00049 -0.00148 95 4XX -0.00010 -0.00003 0.00002 -0.00002 -0.00021 96 4YY -0.00008 0.00029 -0.00002 -0.00004 0.00030 97 4ZZ -0.00023 -0.00001 0.00001 0.00002 -0.00031 98 4XY 0.00000 -0.00009 -0.00021 -0.00050 -0.00003 99 4XZ 0.00001 0.00002 -0.00004 0.00004 0.00001 100 4YZ -0.00021 0.00018 -0.00004 -0.00009 0.00036 101 12 H 1S -0.00245 0.00107 0.00012 -0.00016 -0.00112 102 2S -0.00337 0.00242 0.00003 -0.00038 -0.00012 103 13 H 1S 0.00016 0.00029 0.00009 0.00002 -0.00016 104 2S 0.00091 -0.00058 -0.00006 -0.00019 -0.00042 105 14 H 1S 0.01704 -0.00944 0.00061 -0.00007 -0.00085 106 2S 0.01602 -0.00789 0.00037 -0.00030 -0.00071 107 15 C 1S -0.00128 0.00037 0.00079 -0.00029 0.00067 108 2S 0.00284 -0.00066 -0.00115 0.00057 -0.00116 109 2PX 0.00107 -0.00018 -0.00101 0.00177 -0.00065 110 2PY -0.00724 0.00295 0.00562 0.00127 0.00439 111 2PZ 0.00069 -0.00011 -0.00035 0.00167 -0.00021 112 3S 0.00588 -0.00193 -0.00181 0.00075 -0.00172 113 3PX 0.00027 0.00063 -0.00032 0.00109 -0.00003 114 3PY -0.00453 0.00191 0.00186 0.00136 0.00166 115 3PZ -0.00017 -0.00004 -0.00080 0.00080 -0.00021 116 4XX -0.00023 0.00010 0.00025 0.00005 0.00015 117 4YY 0.00014 -0.00006 -0.00032 0.00024 -0.00026 118 4ZZ -0.00015 0.00008 0.00018 -0.00022 0.00015 119 4XY 0.00017 0.00002 0.00012 -0.00015 0.00014 120 4XZ 0.00010 -0.00010 -0.00010 0.00002 -0.00006 121 4YZ 0.00012 0.00022 0.00017 -0.00002 0.00008 122 16 H 1S -0.00129 0.00013 0.00073 -0.00056 0.00050 123 2S -0.00230 -0.00008 0.00032 -0.00103 0.00045 124 17 C 1S 0.00112 -0.00101 0.00252 -0.00477 0.00204 125 2S -0.00309 0.00065 -0.00544 0.00966 -0.00422 126 2PX -0.00423 -0.00039 -0.00469 0.00793 -0.00491 127 2PY 0.00802 -0.00275 -0.00387 -0.00615 -0.00285 128 2PZ -0.00140 -0.00879 -0.00612 0.00226 -0.00360 129 3S -0.00476 0.00134 -0.00547 0.01046 -0.00365 130 3PX -0.00287 0.00052 -0.00129 0.00336 -0.00267 131 3PY 0.00222 -0.00031 -0.00162 -0.00332 -0.00078 132 3PZ -0.00099 -0.00304 -0.00247 0.00080 -0.00067 133 4XX -0.00026 -0.00043 0.00029 -0.00033 -0.00014 134 4YY 0.00088 -0.00032 -0.00009 -0.00015 -0.00015 135 4ZZ -0.00036 0.00073 0.00020 0.00003 0.00051 136 4XY -0.00026 0.00017 0.00013 -0.00020 0.00015 137 4XZ -0.00013 -0.00005 -0.00037 0.00034 -0.00013 138 4YZ -0.00031 0.00046 0.00010 0.00009 0.00008 139 18 H 1S -0.00299 0.00693 0.00230 0.00340 0.00201 140 2S -0.00261 0.00697 0.00302 -0.00041 0.00394 141 19 C 1S 0.00023 -0.00026 -0.00018 -0.00031 -0.00021 142 2S -0.00069 0.00084 0.00064 0.00109 0.00045 143 2PX -0.00005 0.00146 0.00047 0.00074 0.00009 144 2PY -0.00060 -0.00066 0.00055 -0.00031 0.00016 145 2PZ 0.00068 -0.00042 -0.00012 0.00042 -0.00037 146 3S -0.00102 0.00111 0.00073 0.00218 0.00065 147 3PX -0.00022 0.00055 0.00039 -0.00090 0.00020 148 3PY 0.00017 -0.00076 0.00005 -0.00054 -0.00007 149 3PZ 0.00043 0.00003 0.00045 0.00046 0.00011 150 4XX -0.00009 -0.00011 0.00008 -0.00022 0.00010 151 4YY 0.00012 0.00009 -0.00008 -0.00002 -0.00008 152 4ZZ 0.00001 -0.00004 -0.00008 0.00014 -0.00002 153 4XY -0.00004 0.00006 -0.00001 0.00010 -0.00001 154 4XZ -0.00004 -0.00001 -0.00003 -0.00005 0.00000 155 4YZ 0.00010 0.00002 -0.00013 0.00003 -0.00005 156 20 H 1S 0.00020 -0.00008 -0.00020 0.00069 -0.00020 157 2S 0.00034 -0.00068 -0.00106 -0.00060 -0.00080 158 21 H 1S -0.00049 -0.00056 0.00035 -0.00076 0.00041 159 2S -0.00029 -0.00071 0.00059 -0.00225 0.00048 160 22 O 1S 0.00001 0.00020 -0.00006 0.00023 0.00018 161 2S 0.00008 -0.00037 0.00040 -0.00059 -0.00012 162 2PX -0.00266 -0.00224 0.00287 -0.00157 0.00169 163 2PY 0.00015 0.00008 -0.00027 0.00017 0.00042 164 2PZ -0.00041 0.00073 0.00197 -0.00150 0.00048 165 3S 0.00052 -0.00063 0.00097 -0.00232 -0.00182 166 3PX -0.00188 -0.00088 0.00246 -0.00164 0.00088 167 3PY -0.00015 -0.00013 0.00007 0.00052 0.00016 168 3PZ -0.00006 0.00058 0.00177 -0.00142 0.00073 169 4XX -0.00023 -0.00009 -0.00014 0.00035 0.00001 170 4YY 0.00013 -0.00003 0.00001 0.00004 0.00009 171 4ZZ -0.00002 0.00018 0.00009 -0.00003 0.00018 172 4XY 0.00005 -0.00016 -0.00003 -0.00013 -0.00004 173 4XZ 0.00001 -0.00015 -0.00006 -0.00012 -0.00001 174 4YZ -0.00013 0.00006 0.00011 0.00001 0.00004 175 23 O 1S 0.00003 -0.00013 -0.00011 -0.00005 0.00004 176 2S -0.00036 0.00035 0.00029 0.00030 -0.00001 177 2PX -0.00177 0.00147 0.00172 0.00026 0.00123 178 2PY 0.00199 -0.00150 -0.00201 -0.00083 -0.00109 179 2PZ 0.00112 0.00082 -0.00016 -0.00043 -0.00012 180 3S 0.00028 0.00067 0.00002 0.00046 -0.00050 181 3PX -0.00128 0.00107 0.00121 0.00018 0.00082 182 3PY 0.00178 -0.00125 -0.00172 -0.00086 -0.00087 183 3PZ 0.00082 0.00060 -0.00006 -0.00056 -0.00005 184 4XX -0.00008 0.00002 0.00005 0.00004 0.00007 185 4YY -0.00008 0.00006 0.00007 0.00010 0.00007 186 4ZZ -0.00007 -0.00002 -0.00006 -0.00002 0.00002 187 4XY -0.00012 0.00002 0.00003 0.00006 0.00003 188 4XZ 0.00002 0.00002 -0.00001 -0.00004 0.00000 189 4YZ 0.00006 -0.00008 -0.00004 -0.00005 -0.00003 31 32 33 34 35 31 3 C 1S 2.05297 32 2S -0.05118 0.30955 33 2PX 0.00238 0.00076 0.38625 34 2PY -0.00475 0.00177 0.00001 0.41093 35 2PZ 0.00030 -0.00056 0.00078 -0.00040 0.38916 36 3S -0.21887 0.29790 -0.05696 -0.00546 -0.00351 37 3PX -0.00066 0.00659 0.16301 0.00385 0.00234 38 3PY 0.01886 -0.00322 0.02454 0.16094 -0.00190 39 3PZ 0.00487 -0.00839 0.01704 -0.00080 0.16833 40 4XX -0.01365 -0.00740 0.00171 -0.00844 -0.01130 41 4YY -0.01744 0.00096 0.00022 0.02305 0.00108 42 4ZZ -0.01388 -0.00649 -0.00155 -0.01059 0.01052 43 4XY -0.00005 -0.00024 -0.01046 -0.00093 -0.00017 44 4XZ -0.00004 0.00002 -0.01228 -0.00012 -0.00316 45 4YZ -0.00007 0.00029 0.00017 0.00149 -0.01233 46 4 C 1S 0.00983 -0.01677 -0.05116 0.02174 0.02634 47 2S -0.01889 0.02710 0.09974 -0.03999 -0.05438 48 2PX 0.05075 -0.10780 -0.22422 0.08680 0.11780 49 2PY -0.01727 0.03804 0.09293 -0.02436 -0.04759 50 2PZ -0.02572 0.05398 0.12018 -0.04526 -0.05369 51 3S 0.01880 -0.00032 0.14167 -0.07643 -0.05984 52 3PX 0.00581 -0.02974 -0.12689 0.04044 0.05702 53 3PY -0.00392 0.00635 0.04895 0.00466 -0.02534 54 3PZ -0.00209 0.01231 0.06711 -0.01872 -0.02018 55 4XX -0.00361 0.00668 -0.00116 -0.00566 -0.00858 56 4YY 0.00090 -0.00250 -0.00352 0.00941 0.00180 57 4ZZ 0.00054 -0.00161 -0.00111 -0.00046 0.00937 58 4XY 0.00311 -0.00578 -0.00649 -0.00443 0.00418 59 4XZ 0.00335 -0.00682 -0.00818 0.00376 -0.00307 60 4YZ -0.00156 0.00283 0.00430 0.00246 -0.00068 61 5 H 1S -0.00283 0.01032 0.01719 -0.00854 -0.00581 62 2S -0.00450 0.01231 0.02112 -0.01771 -0.00481 63 6 H 1S -0.00231 0.00988 0.01297 -0.00803 -0.01077 64 2S -0.00336 0.01151 0.01381 -0.01768 -0.02343 65 7 H 1S 0.00744 -0.02038 -0.03405 -0.00018 -0.00134 66 2S 0.00946 -0.02187 -0.06976 -0.00050 -0.00933 67 8 H 1S 0.00735 -0.01926 -0.01976 0.00083 0.02936 68 2S 0.01074 -0.02313 -0.03345 0.00314 0.06888 69 9 C 1S -0.00335 0.00821 -0.00071 -0.01189 0.01099 70 2S 0.00731 -0.01878 0.00265 0.02706 -0.03236 71 2PX 0.00058 -0.00116 -0.03771 0.00133 -0.00225 72 2PY 0.01074 -0.03094 0.00341 0.03501 -0.03582 73 2PZ -0.00478 0.01414 -0.00283 -0.00691 0.01999 74 3S -0.00468 -0.01664 -0.01563 0.08365 0.00758 75 3PX 0.00000 -0.00113 -0.03620 0.00156 0.00103 76 3PY 0.00303 -0.01537 -0.00173 0.04550 0.00930 77 3PZ 0.00516 0.00490 0.00507 -0.00341 -0.01937 78 4XX -0.00011 0.00022 0.00016 0.00009 -0.00078 79 4YY -0.00071 0.00137 -0.00019 -0.00298 0.00315 80 4ZZ -0.00013 0.00003 -0.00039 -0.00028 0.00087 81 4XY -0.00012 0.00037 0.00209 -0.00039 0.00088 82 4XZ 0.00000 0.00016 0.00025 -0.00004 -0.00015 83 4YZ 0.00189 -0.00402 0.00088 0.00573 -0.01074 84 10 H 1S -0.00729 0.01717 -0.00256 -0.01850 0.03755 85 2S -0.01089 0.02137 -0.00652 -0.03312 0.07437 86 11 C 1S 0.01229 -0.02036 0.00416 0.02831 -0.06377 87 2S -0.02407 0.03891 -0.01098 -0.05616 0.13463 88 2PX -0.00378 0.00988 0.05068 -0.00804 0.02184 89 2PY -0.02725 0.05965 -0.01068 -0.05421 0.13969 90 2PZ 0.05737 -0.11572 0.02137 0.11414 -0.25793 91 3S 0.01870 0.00331 0.00873 -0.08895 0.09974 92 3PX -0.00074 0.00413 0.01045 -0.00433 0.00440 93 3PY -0.00696 0.01141 -0.01082 0.00251 0.08255 94 3PZ -0.00129 -0.02310 -0.00260 0.04013 -0.08394 95 4XX 0.00131 -0.00272 0.00158 0.00211 -0.00499 96 4YY 0.00115 -0.00281 0.00005 0.01111 -0.00411 97 4ZZ -0.00453 0.00878 -0.00158 -0.00902 0.00143 98 4XY -0.00035 0.00061 0.00480 0.00008 0.00098 99 4XZ 0.00042 -0.00098 -0.00985 0.00098 -0.00112 100 4YZ 0.00436 -0.00804 0.00103 -0.00343 -0.01047 101 12 H 1S 0.01137 -0.02453 0.00242 0.00039 -0.05276 102 2S 0.01490 -0.02506 0.00709 -0.00444 -0.09692 103 13 H 1S -0.05610 0.10573 -0.00381 0.27019 0.00796 104 2S -0.01339 0.02466 -0.00305 0.23867 0.01236 105 14 H 1S -0.00268 0.00904 0.00036 -0.00793 -0.00113 106 2S -0.00344 0.01539 0.00442 -0.02232 -0.00649 107 15 C 1S 0.01034 -0.02019 0.05102 0.02225 0.03379 108 2S -0.02091 0.03153 -0.10880 -0.04322 -0.07556 109 2PX -0.04312 0.08555 -0.16262 -0.08518 -0.13859 110 2PY -0.02028 0.04300 -0.09857 -0.02739 -0.06575 111 2PZ -0.03938 0.07801 -0.15879 -0.06286 -0.10316 112 3S 0.01726 0.01479 -0.09957 -0.06823 -0.05988 113 3PX 0.00098 0.00951 -0.04120 -0.03502 -0.06692 114 3PY -0.00529 0.00735 -0.04556 0.00668 -0.03587 115 3PZ -0.00304 0.02310 -0.05848 -0.02436 -0.02838 116 4XX -0.00311 0.00578 0.00544 -0.00456 -0.00856 117 4YY 0.00109 -0.00316 0.00365 0.01024 0.00272 118 4ZZ 0.00005 -0.00069 -0.00088 -0.00132 0.01047 119 4XY -0.00292 0.00531 -0.00550 0.00446 -0.00517 120 4XZ -0.00504 0.00918 -0.01096 -0.00563 -0.00310 121 4YZ -0.00195 0.00344 -0.00371 0.00386 -0.00154 122 16 H 1S 0.01149 -0.02385 0.02467 0.00271 0.03760 123 2S 0.01621 -0.02898 0.05029 0.00352 0.08202 124 17 C 1S -0.00250 0.00622 -0.00612 -0.01006 -0.00477 125 2S 0.00628 -0.01170 0.01984 0.02015 0.01593 126 2PX 0.00187 -0.00964 0.00129 0.00681 0.00901 127 2PY 0.01030 -0.02767 0.03219 0.03819 0.02183 128 2PZ 0.00355 -0.00990 0.01439 0.00655 0.01083 129 3S -0.00174 -0.02672 0.00697 0.07810 0.01066 130 3PX -0.00055 -0.00417 -0.00647 0.00447 0.01639 131 3PY 0.00496 -0.01896 0.01885 0.04585 0.01155 132 3PZ -0.00095 -0.00724 -0.00463 0.00155 -0.00861 133 4XX -0.00035 0.00000 -0.00131 -0.00027 0.00019 134 4YY -0.00040 0.00047 -0.00088 -0.00094 -0.00086 135 4ZZ -0.00010 0.00047 0.00064 -0.00004 -0.00044 136 4XY -0.00084 0.00169 -0.00454 -0.00347 -0.00377 137 4XZ 0.00021 -0.00101 0.00080 0.00078 0.00062 138 4YZ -0.00104 0.00194 -0.00509 -0.00279 -0.00362 139 18 H 1S -0.00363 0.01061 -0.01619 -0.00948 -0.01529 140 2S -0.00518 0.01287 -0.02587 -0.02039 -0.03080 141 19 C 1S 0.00086 -0.00202 0.00411 0.00060 0.00266 142 2S -0.00191 0.00647 -0.01134 -0.00287 -0.00663 143 2PX -0.00265 0.00743 -0.01068 -0.00200 -0.00826 144 2PY -0.00103 0.00388 -0.01143 0.00476 -0.00143 145 2PZ 0.00193 -0.00556 0.01078 0.00265 0.00410 146 3S -0.00422 0.00732 -0.02372 -0.00625 -0.00804 147 3PX -0.00083 0.00055 0.00008 -0.00012 -0.00359 148 3PY 0.00030 -0.00081 -0.00835 0.00056 0.00189 149 3PZ 0.00340 -0.00686 0.01659 0.00450 0.00852 150 4XX 0.00085 -0.00122 0.00300 0.00059 0.00151 151 4YY 0.00028 -0.00034 -0.00005 0.00025 0.00054 152 4ZZ -0.00083 0.00117 -0.00252 -0.00088 -0.00122 153 4XY 0.00055 -0.00094 0.00273 0.00085 0.00087 154 4XZ 0.00013 -0.00019 -0.00005 -0.00032 0.00040 155 4YZ 0.00077 -0.00136 0.00282 0.00041 0.00145 156 20 H 1S -0.00254 0.00342 -0.00692 -0.00233 -0.00548 157 2S -0.00545 0.00713 -0.01370 -0.00492 -0.01259 158 21 H 1S 0.00303 -0.00476 0.01069 0.00195 0.00571 159 2S 0.00611 -0.01070 0.02739 0.00593 0.01110 160 22 O 1S -0.00016 -0.00071 0.00098 0.00072 -0.00069 161 2S -0.00049 0.00228 -0.00687 -0.00349 -0.00195 162 2PX -0.00165 0.00971 -0.01378 -0.00915 -0.00702 163 2PY -0.00136 0.00487 -0.00630 -0.00940 -0.00642 164 2PZ 0.00266 -0.00142 0.00298 0.00715 0.00666 165 3S 0.00402 -0.00189 0.00510 -0.00181 0.01903 166 3PX -0.00110 0.00853 -0.01015 -0.00905 -0.00175 167 3PY -0.00046 0.00378 -0.00140 -0.00973 -0.00321 168 3PZ 0.00198 0.00010 0.00239 0.00600 0.00467 169 4XX 0.00011 0.00000 -0.00017 -0.00052 -0.00019 170 4YY -0.00027 0.00031 -0.00129 -0.00041 -0.00125 171 4ZZ -0.00046 0.00049 -0.00228 -0.00096 -0.00163 172 4XY 0.00033 -0.00035 0.00093 0.00085 0.00068 173 4XZ 0.00010 -0.00016 0.00048 0.00032 0.00039 174 4YZ -0.00007 0.00037 -0.00079 -0.00052 -0.00038 175 23 O 1S -0.00205 0.00602 -0.01202 0.00124 0.00028 176 2S 0.00420 -0.01145 0.02594 -0.00301 0.00136 177 2PX 0.01804 -0.03191 0.07268 0.01158 0.02060 178 2PY 0.00523 -0.01365 0.01464 -0.00471 0.01141 179 2PZ 0.01901 -0.02584 0.05309 0.02004 0.02747 180 3S 0.00708 -0.02334 0.06710 -0.00721 -0.01491 181 3PX 0.01311 -0.02569 0.06122 0.00699 0.01023 182 3PY 0.00434 -0.01001 0.00949 -0.00341 0.01400 183 3PZ 0.01698 -0.02530 0.05091 0.02166 0.03115 184 4XX -0.00084 0.00124 -0.00594 -0.00156 -0.00204 185 4YY -0.00072 0.00153 -0.00080 0.00137 0.00008 186 4ZZ 0.00016 0.00001 0.00103 0.00039 0.00313 187 4XY -0.00075 0.00170 -0.00393 -0.00080 -0.00118 188 4XZ -0.00013 0.00075 -0.00173 -0.00026 -0.00051 189 4YZ -0.00045 0.00054 -0.00091 0.00039 0.00001 36 37 38 39 40 36 3S 0.38163 37 3PX -0.02089 0.07566 38 3PY -0.04078 0.01388 0.08385 39 3PZ -0.02362 0.00693 0.00413 0.08323 40 4XX -0.00773 0.00058 -0.00235 -0.00394 0.00139 41 4YY 0.00363 0.00034 0.00801 0.00032 -0.00064 42 4ZZ -0.00659 -0.00080 -0.00342 0.00408 0.00000 43 4XY 0.00135 -0.00371 -0.00126 -0.00039 0.00001 44 4XZ 0.00105 -0.00456 -0.00029 -0.00183 0.00003 45 4YZ 0.00032 -0.00009 0.00068 -0.00427 0.00031 46 4 C 1S 0.00254 -0.00970 0.00807 0.00339 -0.00407 47 2S 0.00629 0.02583 -0.01510 -0.01170 0.00714 48 2PX -0.08029 -0.09268 0.01687 0.04712 0.00256 49 2PY 0.01326 0.05045 -0.00817 -0.02461 0.00585 50 2PZ 0.04844 0.05953 -0.01548 -0.01290 0.00763 51 3S -0.04647 0.03874 -0.01497 -0.00445 0.00902 52 3PX -0.00219 -0.05109 0.00080 0.01894 0.00044 53 3PY -0.00488 0.02509 0.00000 -0.01150 0.00302 54 3PZ -0.00332 0.03220 0.00006 -0.00160 0.00389 55 4XX 0.00695 0.00023 -0.00249 -0.00376 0.00050 56 4YY -0.00152 -0.00154 0.00371 0.00079 -0.00040 57 4ZZ -0.00287 -0.00050 0.00014 0.00356 -0.00028 58 4XY -0.00422 -0.00316 -0.00310 0.00230 0.00032 59 4XZ -0.00571 -0.00348 0.00074 -0.00119 0.00047 60 4YZ 0.00218 0.00266 0.00150 0.00042 0.00015 61 5 H 1S 0.00051 0.01078 0.00696 -0.01444 0.00005 62 2S 0.00478 0.01281 0.00007 -0.01264 -0.00027 63 6 H 1S 0.00016 0.01801 0.00885 -0.00145 0.00123 64 2S -0.00034 0.01657 0.00549 -0.00854 0.00209 65 7 H 1S -0.01805 -0.01388 -0.00932 0.00458 0.00817 66 2S -0.00923 -0.02561 -0.01128 -0.00259 0.00582 67 8 H 1S -0.02989 -0.01757 -0.00079 0.00919 -0.00127 68 2S -0.03484 -0.01871 0.00308 0.02391 -0.00358 69 9 C 1S 0.00712 -0.00114 -0.00464 0.00858 0.00025 70 2S -0.01490 0.00124 0.01049 -0.01978 -0.00036 71 2PX -0.00085 -0.02063 0.00228 -0.00590 -0.00191 72 2PY -0.03005 0.00424 0.00241 -0.03801 -0.00170 73 2PZ 0.03445 -0.00109 -0.00094 0.02768 0.00049 74 3S -0.00388 -0.00674 0.03037 -0.00114 -0.00166 75 3PX -0.00049 -0.01733 0.00165 -0.00319 -0.00139 76 3PY -0.01127 0.00009 0.00935 -0.00211 -0.00197 77 3PZ 0.00999 0.00272 -0.00173 -0.00236 0.00018 78 4XX 0.00004 -0.00001 0.00011 -0.00004 0.00009 79 4YY 0.00083 -0.00009 -0.00075 0.00083 -0.00010 80 4ZZ 0.00077 -0.00014 -0.00069 0.00120 0.00005 81 4XY -0.00035 0.00104 0.00035 0.00036 -0.00010 82 4XZ -0.00039 0.00080 0.00026 -0.00024 -0.00002 83 4YZ -0.00614 0.00024 0.00302 -0.00537 0.00027 84 10 H 1S 0.03201 -0.00138 -0.00565 0.03140 -0.00001 85 2S 0.03730 -0.00281 -0.01546 0.04551 -0.00094 86 11 C 1S -0.00868 0.00087 0.01255 -0.01475 0.00259 87 2S 0.02427 -0.00265 -0.02657 0.03742 -0.00590 88 2PX -0.00419 0.02264 0.00595 0.00832 -0.00235 89 2PY 0.04292 -0.00576 -0.01443 0.07192 -0.00249 90 2PZ -0.13379 0.00617 0.05291 -0.10686 0.00807 91 3S -0.04647 0.00544 -0.01531 0.02864 -0.00216 92 3PX 0.00150 0.00629 0.00219 -0.00123 -0.00155 93 3PY 0.00990 -0.00501 -0.00258 0.03676 -0.00284 94 3PZ -0.01124 -0.00244 0.00838 -0.03587 0.00205 95 4XX -0.00202 0.00059 0.00106 -0.00105 0.00032 96 4YY -0.00213 0.00013 0.00403 -0.00219 -0.00016 97 4ZZ 0.00877 -0.00058 -0.00360 0.00066 0.00000 98 4XY 0.00024 0.00230 0.00008 0.00076 0.00005 99 4XZ 0.00029 -0.00403 -0.00012 -0.00079 0.00002 100 4YZ -0.00975 0.00019 -0.00113 -0.00523 0.00049 101 12 H 1S -0.04594 -0.00038 0.00462 -0.02596 0.00200 102 2S -0.04296 0.00163 0.00435 -0.04190 0.00392 103 13 H 1S 0.10675 0.00279 0.10034 0.00006 -0.00876 104 2S 0.03118 -0.00027 0.08286 0.00576 -0.00718 105 14 H 1S 0.00200 -0.00186 0.01244 0.00269 0.00041 106 2S 0.01366 0.00049 0.00314 0.00151 -0.00005 107 15 C 1S 0.00722 0.00517 0.00227 0.00957 -0.00282 108 2S 0.00649 -0.02651 -0.01025 -0.02422 0.00505 109 2PX 0.09030 -0.07396 -0.04094 -0.06001 -0.00149 110 2PY 0.03956 -0.04871 -0.00595 -0.05114 0.00409 111 2PZ 0.12330 -0.06912 -0.04311 -0.05109 0.00592 112 3S -0.02614 -0.01525 -0.00654 -0.01313 0.00521 113 3PX -0.01980 -0.01764 -0.00154 -0.02179 0.00184 114 3PY 0.01062 -0.02522 -0.00193 -0.02447 0.00153 115 3PZ 0.02769 -0.02296 -0.01055 -0.01298 0.00250 116 4XX 0.01378 0.00202 -0.00434 -0.00613 0.00042 117 4YY -0.00342 0.00114 0.00336 0.00244 -0.00047 118 4ZZ -0.00772 -0.00040 0.00260 0.00517 -0.00023 119 4XY 0.00463 -0.00167 0.00310 -0.00317 -0.00021 120 4XZ 0.01624 -0.00480 -0.00566 -0.00286 -0.00046 121 4YZ 0.00438 -0.00279 0.00129 -0.00031 0.00006 122 16 H 1S -0.07634 0.01858 0.02208 0.02020 -0.00088 123 2S -0.08584 0.02561 0.02467 0.03976 -0.00201 124 17 C 1S 0.00383 -0.00357 -0.00294 -0.00441 0.00034 125 2S -0.01436 0.01256 0.00889 0.01076 -0.00111 126 2PX 0.00661 0.00843 -0.01296 0.00839 -0.00184 127 2PY -0.04190 0.02393 0.00742 0.03643 -0.00230 128 2PZ -0.02426 0.02972 -0.00984 0.00370 -0.00140 129 3S -0.02303 -0.00094 0.02350 0.01098 -0.00178 130 3PX -0.00144 -0.00186 -0.00104 0.01187 -0.00108 131 3PY -0.02437 0.00760 0.01133 0.01694 -0.00152 132 3PZ -0.01659 0.00756 -0.00102 -0.00451 0.00056 133 4XX 0.00089 -0.00084 -0.00172 -0.00109 -0.00006 134 4YY -0.00042 0.00060 0.00009 0.00108 0.00008 135 4ZZ -0.00028 -0.00089 0.00157 -0.00061 0.00011 136 4XY 0.00157 -0.00213 -0.00172 -0.00150 0.00003 137 4XZ 0.00102 0.00085 -0.00160 0.00001 -0.00011 138 4YZ 0.00442 -0.00298 -0.00184 -0.00210 0.00022 139 18 H 1S 0.02058 -0.02136 0.00660 -0.01121 0.00149 140 2S 0.01645 -0.02336 0.00466 -0.01834 0.00267 141 19 C 1S -0.00328 0.00051 -0.00090 0.00243 0.00008 142 2S 0.00332 -0.00122 0.00509 -0.00880 -0.00012 143 2PX 0.01738 -0.00004 0.00207 -0.01846 -0.00121 144 2PY -0.00733 0.00218 0.01521 -0.00280 -0.00118 145 2PZ 0.00776 0.00723 -0.01423 0.00342 -0.00006 146 3S 0.00846 -0.00673 0.00216 -0.01096 -0.00046 147 3PX -0.00273 0.00091 0.00492 -0.00543 -0.00012 148 3PY -0.01510 -0.00321 0.00529 0.00224 -0.00068 149 3PZ -0.02199 0.00779 0.00590 0.00923 0.00039 150 4XX -0.00742 0.00169 0.00342 0.00198 0.00047 151 4YY -0.00288 -0.00088 0.00090 0.00166 -0.00026 152 4ZZ 0.01019 -0.00060 -0.00476 -0.00308 -0.00016 153 4XY -0.00404 0.00186 0.00231 0.00085 0.00018 154 4XZ -0.00240 -0.00038 0.00029 0.00146 0.00002 155 4YZ -0.00705 0.00079 0.00137 0.00192 0.00016 156 20 H 1S 0.03485 0.00089 -0.01877 -0.01100 -0.00060 157 2S 0.06597 -0.00319 -0.03389 -0.01845 -0.00105 158 21 H 1S -0.03103 0.00356 0.01264 0.01209 0.00164 159 2S -0.05419 0.00979 0.02186 0.01957 0.00231 160 22 O 1S 0.00838 -0.00072 -0.00181 -0.00194 0.00031 161 2S -0.01741 -0.00072 0.00305 0.00090 -0.00062 162 2PX -0.00723 -0.00589 0.01267 -0.00962 0.00122 163 2PY 0.00236 -0.01384 -0.00674 -0.01491 0.00021 164 2PZ -0.02074 0.00116 0.02091 0.01741 -0.00016 165 3S -0.03298 0.00455 0.00421 0.02241 -0.00195 166 3PX 0.00281 -0.00532 0.00565 -0.00421 0.00057 167 3PY -0.00105 -0.00900 -0.00498 -0.00873 0.00024 168 3PZ -0.01593 -0.00058 0.01749 0.01257 -0.00006 169 4XX -0.00141 0.00011 0.00047 -0.00011 0.00010 170 4YY 0.00069 -0.00087 -0.00017 -0.00178 0.00004 171 4ZZ 0.00256 -0.00144 -0.00110 -0.00124 0.00007 172 4XY -0.00099 0.00056 0.00063 0.00033 -0.00002 173 4XZ -0.00072 0.00063 0.00032 0.00036 -0.00003 174 4YZ -0.00053 -0.00035 0.00045 0.00009 0.00002 175 23 O 1S -0.00378 0.00261 0.00936 -0.00346 -0.00109 176 2S 0.01227 -0.00377 -0.02024 0.00587 0.00239 177 2PX -0.12311 0.04175 0.04587 0.02453 0.01078 178 2PY -0.03910 -0.02341 -0.02376 0.03382 -0.00115 179 2PZ -0.22632 0.01812 0.09214 0.05856 0.00248 180 3S -0.00180 0.00133 -0.02771 0.01015 0.00206 181 3PX -0.09796 0.03137 0.03606 0.01688 0.00659 182 3PY -0.02837 -0.01519 -0.01492 0.02534 -0.00123 183 3PZ -0.16973 0.01863 0.06858 0.04801 0.00209 184 4XX -0.00132 -0.00214 0.00021 -0.00035 0.00043 185 4YY 0.00402 0.00150 0.00145 -0.00219 -0.00009 186 4ZZ -0.00054 0.00063 0.00008 0.00110 -0.00023 187 4XY 0.00490 -0.00293 -0.00213 -0.00114 -0.00041 188 4XZ -0.00134 -0.00097 0.00097 0.00021 0.00004 189 4YZ 0.00755 -0.00025 -0.00289 -0.00134 -0.00015 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00140 43 4XY -0.00006 0.00005 0.00063 44 4XZ -0.00002 0.00000 0.00021 0.00119 45 4YZ 0.00004 -0.00039 -0.00001 0.00007 0.00074 46 4 C 1S 0.00150 0.00051 0.00283 0.00403 -0.00156 47 2S -0.00328 -0.00196 -0.00531 -0.00758 0.00312 48 2PX 0.00221 0.00141 0.00676 0.00855 -0.00489 49 2PY -0.00756 0.00098 0.00476 -0.00435 -0.00227 50 2PZ -0.00154 -0.00901 -0.00429 0.00292 0.00126 51 3S -0.00591 -0.00104 -0.00618 -0.01044 0.00346 52 3PX 0.00168 0.00005 0.00384 0.00479 -0.00255 53 3PY -0.00256 -0.00036 0.00220 -0.00313 -0.00077 54 3PZ -0.00099 -0.00358 -0.00253 0.00137 0.00021 55 4XX -0.00043 -0.00037 0.00021 0.00031 0.00018 56 4YY 0.00080 -0.00027 -0.00014 0.00011 0.00010 57 4ZZ -0.00024 0.00070 0.00022 -0.00021 -0.00042 58 4XY -0.00035 0.00019 0.00018 0.00015 -0.00015 59 4XZ 0.00004 -0.00016 0.00026 0.00033 0.00007 60 4YZ 0.00020 -0.00040 -0.00013 0.00017 0.00003 61 5 H 1S -0.00106 0.00119 0.00108 -0.00091 -0.00052 62 2S -0.00186 0.00181 0.00111 -0.00046 -0.00047 63 6 H 1S -0.00097 0.00017 0.00096 0.00131 -0.00041 64 2S -0.00193 0.00011 0.00080 0.00263 -0.00046 65 7 H 1S -0.00290 -0.00273 0.00173 0.00225 -0.00103 66 2S -0.00238 -0.00199 0.00299 0.00496 -0.00071 67 8 H 1S -0.00243 0.00610 0.00183 -0.00525 -0.00118 68 2S -0.00181 0.00713 0.00214 -0.00229 -0.00295 69 9 C 1S -0.00160 0.00067 -0.00005 -0.00008 0.00140 70 2S 0.00369 -0.00178 0.00020 0.00014 -0.00256 71 2PX 0.00030 0.00178 -0.00188 0.01288 -0.00024 72 2PY 0.00723 -0.00179 0.00040 -0.00008 -0.00703 73 2PZ -0.00172 0.00111 -0.00038 0.00072 0.00140 74 3S 0.00578 -0.00204 0.00023 0.00070 -0.00318 75 3PX 0.00014 0.00138 -0.00100 0.00936 -0.00020 76 3PY 0.00416 -0.00081 0.00006 -0.00025 -0.00238 77 3PZ -0.00015 -0.00051 -0.00025 0.00049 0.00148 78 4XX -0.00010 -0.00003 -0.00002 -0.00002 0.00021 79 4YY -0.00008 0.00029 0.00002 -0.00004 -0.00030 80 4ZZ -0.00023 -0.00001 -0.00001 0.00002 0.00031 81 4XY 0.00000 0.00009 -0.00021 0.00050 -0.00003 82 4XZ 0.00001 0.00002 0.00004 0.00004 -0.00001 83 4YZ 0.00021 -0.00018 -0.00004 0.00009 0.00036 84 10 H 1S -0.00245 0.00107 -0.00012 -0.00016 0.00112 85 2S -0.00337 0.00242 -0.00003 -0.00038 0.00012 86 11 C 1S 0.00129 -0.00559 -0.00031 0.00074 0.00435 87 2S -0.00254 0.01021 0.00068 -0.00146 -0.00847 88 2PX 0.00010 0.00201 -0.00436 0.01097 -0.00104 89 2PY -0.00953 0.00905 -0.00019 -0.00103 0.00346 90 2PZ 0.00188 -0.00320 -0.00097 0.00194 0.01089 91 3S -0.00655 0.01144 -0.00002 -0.00130 -0.00687 92 3PX 0.00002 0.00145 -0.00228 0.00853 -0.00033 93 3PY -0.00189 0.00424 0.00006 -0.00050 -0.00048 94 3PZ 0.00169 -0.00203 -0.00007 0.00120 0.00366 95 4XX 0.00009 -0.00044 -0.00006 0.00003 0.00036 96 4YY 0.00077 -0.00040 0.00000 0.00002 -0.00001 97 4ZZ -0.00073 0.00034 0.00005 0.00002 0.00025 98 4XY 0.00002 -0.00010 0.00002 -0.00065 -0.00003 99 4XZ 0.00006 -0.00004 0.00033 0.00028 0.00002 100 4YZ -0.00041 0.00025 0.00001 -0.00001 0.00034 101 12 H 1S -0.00433 0.00523 -0.00011 -0.00020 0.00403 102 2S -0.00413 0.00195 -0.00022 0.00029 0.00577 103 13 H 1S 0.01704 -0.00944 -0.00061 -0.00007 0.00085 104 2S 0.01602 -0.00789 -0.00037 -0.00030 0.00071 105 14 H 1S 0.00016 0.00029 -0.00009 0.00002 0.00016 106 2S 0.00091 -0.00058 0.00006 -0.00019 0.00042 107 15 C 1S 0.00112 -0.00101 -0.00252 -0.00477 -0.00204 108 2S -0.00309 0.00065 0.00544 0.00966 0.00422 109 2PX -0.00423 -0.00039 0.00469 0.00793 0.00491 110 2PY -0.00802 0.00275 -0.00387 0.00615 -0.00285 111 2PZ -0.00140 -0.00879 0.00612 0.00226 0.00360 112 3S -0.00476 0.00134 0.00547 0.01046 0.00365 113 3PX -0.00287 0.00052 0.00129 0.00336 0.00267 114 3PY -0.00222 0.00031 -0.00162 0.00332 -0.00078 115 3PZ -0.00099 -0.00304 0.00247 0.00080 0.00067 116 4XX -0.00026 -0.00043 -0.00029 -0.00033 0.00014 117 4YY 0.00088 -0.00032 0.00009 -0.00015 0.00015 118 4ZZ -0.00036 0.00073 -0.00020 0.00003 -0.00051 119 4XY 0.00026 -0.00017 0.00013 0.00020 0.00015 120 4XZ -0.00013 -0.00005 0.00037 0.00034 0.00013 121 4YZ 0.00031 -0.00046 0.00010 -0.00009 0.00008 122 16 H 1S -0.00299 0.00693 -0.00230 0.00340 -0.00201 123 2S -0.00261 0.00697 -0.00302 -0.00041 -0.00394 124 17 C 1S -0.00128 0.00037 -0.00079 -0.00029 -0.00066 125 2S 0.00284 -0.00066 0.00115 0.00057 0.00116 126 2PX 0.00107 -0.00018 0.00101 0.00177 0.00065 127 2PY 0.00724 -0.00295 0.00562 -0.00127 0.00439 128 2PZ 0.00069 -0.00011 0.00035 0.00167 0.00021 129 3S 0.00588 -0.00193 0.00181 0.00075 0.00172 130 3PX 0.00027 0.00063 0.00032 0.00109 0.00003 131 3PY 0.00453 -0.00191 0.00186 -0.00136 0.00166 132 3PZ -0.00017 -0.00004 0.00080 0.00080 0.00021 133 4XX -0.00023 0.00010 -0.00025 0.00005 -0.00015 134 4YY 0.00014 -0.00006 0.00032 0.00024 0.00026 135 4ZZ -0.00015 0.00008 -0.00018 -0.00022 -0.00015 136 4XY -0.00017 -0.00002 0.00012 0.00015 0.00014 137 4XZ 0.00010 -0.00010 0.00010 0.00002 0.00006 138 4YZ -0.00012 -0.00022 0.00017 0.00002 0.00008 139 18 H 1S -0.00129 0.00013 -0.00073 -0.00056 -0.00050 140 2S -0.00230 -0.00008 -0.00032 -0.00103 -0.00045 141 19 C 1S 0.00023 -0.00026 0.00018 -0.00031 0.00021 142 2S -0.00069 0.00084 -0.00064 0.00109 -0.00045 143 2PX -0.00005 0.00146 -0.00047 0.00074 -0.00009 144 2PY 0.00060 0.00066 0.00055 0.00031 0.00016 145 2PZ 0.00068 -0.00042 0.00012 0.00042 0.00037 146 3S -0.00102 0.00111 -0.00073 0.00218 -0.00065 147 3PX -0.00022 0.00055 -0.00039 -0.00090 -0.00020 148 3PY -0.00017 0.00076 0.00005 0.00054 -0.00007 149 3PZ 0.00043 0.00003 -0.00045 0.00046 -0.00011 150 4XX -0.00009 -0.00011 -0.00008 -0.00022 -0.00010 151 4YY 0.00012 0.00009 0.00008 -0.00002 0.00008 152 4ZZ 0.00001 -0.00004 0.00008 0.00014 0.00002 153 4XY 0.00004 -0.00006 -0.00001 -0.00010 -0.00001 154 4XZ -0.00004 -0.00001 0.00003 -0.00005 0.00000 155 4YZ -0.00010 -0.00002 -0.00013 -0.00003 -0.00005 156 20 H 1S 0.00020 -0.00008 0.00020 0.00069 0.00020 157 2S 0.00034 -0.00068 0.00106 -0.00060 0.00080 158 21 H 1S -0.00049 -0.00056 -0.00035 -0.00076 -0.00041 159 2S -0.00029 -0.00071 -0.00059 -0.00225 -0.00048 160 22 O 1S 0.00003 -0.00013 0.00011 -0.00005 -0.00004 161 2S -0.00036 0.00035 -0.00029 0.00030 0.00001 162 2PX -0.00177 0.00147 -0.00172 0.00026 -0.00123 163 2PY -0.00199 0.00150 -0.00201 0.00083 -0.00109 164 2PZ 0.00112 0.00082 0.00016 -0.00043 0.00012 165 3S 0.00028 0.00067 -0.00002 0.00046 0.00050 166 3PX -0.00128 0.00107 -0.00121 0.00018 -0.00082 167 3PY -0.00178 0.00125 -0.00172 0.00086 -0.00087 168 3PZ 0.00082 0.00060 0.00006 -0.00056 0.00005 169 4XX -0.00008 0.00002 -0.00005 0.00004 -0.00007 170 4YY -0.00008 0.00006 -0.00007 0.00010 -0.00007 171 4ZZ -0.00007 -0.00002 0.00006 -0.00002 -0.00002 172 4XY 0.00012 -0.00002 0.00003 -0.00006 0.00003 173 4XZ 0.00002 0.00002 0.00001 -0.00004 0.00000 174 4YZ -0.00006 0.00008 -0.00004 0.00005 -0.00003 175 23 O 1S 0.00001 0.00020 0.00006 0.00023 -0.00018 176 2S 0.00008 -0.00037 -0.00040 -0.00059 0.00012 177 2PX -0.00266 -0.00224 -0.00287 -0.00157 -0.00168 178 2PY -0.00015 -0.00008 -0.00027 -0.00017 0.00042 179 2PZ -0.00041 0.00073 -0.00197 -0.00150 -0.00048 180 3S 0.00052 -0.00063 -0.00097 -0.00232 0.00182 181 3PX -0.00188 -0.00088 -0.00246 -0.00164 -0.00088 182 3PY 0.00015 0.00013 0.00007 -0.00052 0.00016 183 3PZ -0.00006 0.00058 -0.00177 -0.00142 -0.00073 184 4XX -0.00023 -0.00009 0.00014 0.00035 -0.00001 185 4YY 0.00013 -0.00003 -0.00001 0.00004 -0.00009 186 4ZZ -0.00002 0.00018 -0.00009 -0.00003 -0.00018 187 4XY -0.00005 0.00016 -0.00003 0.00013 -0.00004 188 4XZ 0.00001 -0.00015 0.00006 -0.00012 0.00001 189 4YZ 0.00013 -0.00006 0.00011 -0.00001 0.00004 46 47 48 49 50 46 4 C 1S 2.05162 47 2S -0.05387 0.30577 48 2PX -0.00226 0.00445 0.39274 49 2PY -0.00214 0.00106 0.00769 0.38064 50 2PZ 0.00053 0.00085 0.01095 -0.00326 0.40359 51 3S -0.19026 0.28969 -0.04299 -0.00143 0.01765 52 3PX 0.00418 -0.00054 0.19122 0.00183 0.00279 53 3PY 0.00050 0.00392 0.00380 0.17639 0.00154 54 3PZ 0.00047 -0.00235 0.00029 -0.00062 0.17972 55 4XX -0.01665 -0.00262 0.00146 0.00886 0.01483 56 4YY -0.01546 -0.00526 -0.00003 -0.01569 0.00043 57 4ZZ -0.01753 -0.00064 0.00277 0.01029 -0.01731 58 4XY -0.00153 0.00317 0.01212 0.00121 0.00194 59 4XZ -0.00108 0.00274 0.01576 0.00126 0.00437 60 4YZ 0.00072 -0.00137 0.00166 -0.00097 0.01444 61 5 H 1S 0.00772 -0.01921 -0.01933 0.02839 -0.01278 62 2S 0.00965 -0.02081 -0.02579 0.05021 -0.03035 63 6 H 1S 0.00894 -0.02199 0.00349 0.02900 0.02023 64 2S 0.01078 -0.02343 0.01093 0.05346 0.03339 65 7 H 1S -0.05405 0.10614 0.21062 0.09041 0.13870 66 2S -0.00822 0.02620 0.18635 0.07388 0.12013 67 8 H 1S -0.05281 0.10156 0.00879 0.09029 -0.25156 68 2S -0.00546 0.01887 0.01041 0.07536 -0.22901 69 9 C 1S -0.00194 0.00366 -0.00408 -0.00385 0.00278 70 2S 0.00363 -0.00568 0.00537 0.00829 -0.00579 71 2PX 0.01481 -0.03414 0.04378 -0.00897 -0.04285 72 2PY 0.00140 -0.00376 0.00933 -0.00815 -0.00933 73 2PZ -0.00405 0.00605 -0.00481 -0.01888 0.00230 74 3S 0.00526 -0.01677 0.05034 0.01875 -0.01871 75 3PX 0.01136 -0.02582 0.03862 -0.00916 -0.03645 76 3PY 0.00113 -0.00578 0.01650 -0.00513 -0.01765 77 3PZ -0.00163 0.00523 -0.01974 -0.01377 0.00042 78 4XX -0.00038 0.00072 -0.00053 -0.00045 0.00065 79 4YY -0.00017 0.00036 -0.00002 -0.00128 -0.00053 80 4ZZ 0.00011 -0.00018 0.00026 0.00163 0.00014 81 4XY 0.00026 -0.00072 -0.00013 -0.00125 -0.00027 82 4XZ 0.00017 -0.00024 0.00034 0.00004 -0.00069 83 4YZ -0.00010 0.00066 -0.00077 0.00018 0.00099 84 10 H 1S -0.00049 0.00033 -0.00113 -0.00115 0.00014 85 2S 0.00042 -0.00294 0.00675 0.00046 -0.00702 86 11 C 1S -0.00294 0.00461 -0.00572 0.00105 0.01001 87 2S 0.00494 -0.01377 0.01511 -0.00385 -0.02649 88 2PX 0.00831 -0.02125 -0.00248 -0.00268 -0.00724 89 2PY 0.00238 -0.00531 0.00334 0.00169 -0.01061 90 2PZ -0.00807 0.02158 -0.02729 0.00278 0.02878 91 3S 0.00897 -0.00859 -0.00460 0.00780 -0.03425 92 3PX 0.00937 -0.02046 0.01116 -0.00675 -0.01378 93 3PY 0.00168 -0.00900 0.02114 0.00178 -0.02836 94 3PZ -0.00732 0.00954 -0.00154 -0.00716 0.02314 95 4XX -0.00084 0.00114 -0.00014 -0.00003 0.00235 96 4YY 0.00030 -0.00107 0.00177 -0.00068 -0.00213 97 4ZZ -0.00076 0.00090 -0.00442 0.00131 0.00198 98 4XY -0.00094 0.00177 -0.00351 0.00180 0.00279 99 4XZ 0.00098 -0.00229 0.00614 -0.00098 -0.00454 100 4YZ -0.00037 0.00101 -0.00189 0.00112 0.00139 101 12 H 1S -0.00265 0.00756 -0.01670 0.00567 0.00833 102 2S -0.00323 0.01108 -0.02985 0.01182 0.02430 103 13 H 1S 0.00869 -0.01779 0.01916 -0.02584 -0.01202 104 2S 0.00882 -0.01732 0.03924 -0.05010 -0.02172 105 14 H 1S -0.00740 0.01396 -0.00435 -0.03465 0.00166 106 2S -0.00879 0.01752 -0.01934 -0.05644 0.00950 107 15 C 1S -0.00404 0.00640 -0.01480 0.00214 -0.00331 108 2S 0.00789 -0.01540 0.03497 -0.00609 0.00519 109 2PX 0.00774 -0.02111 0.02716 -0.00203 0.00395 110 2PY 0.00357 -0.00684 0.01678 -0.00384 0.00779 111 2PZ 0.00121 -0.00079 0.01965 0.00375 -0.01315 112 3S 0.01382 -0.02488 0.06265 -0.00297 0.04179 113 3PX 0.00453 -0.00302 -0.00046 0.00644 -0.00015 114 3PY 0.00197 -0.00622 0.02372 -0.00020 0.01076 115 3PZ -0.00091 -0.00358 0.02091 0.01373 -0.00201 116 4XX -0.00207 0.00420 -0.01158 0.00253 0.00207 117 4YY 0.00038 -0.00133 0.00288 -0.00104 -0.00081 118 4ZZ 0.00052 -0.00168 0.00427 -0.00096 -0.00047 119 4XY 0.00032 -0.00069 0.00151 -0.00011 -0.00011 120 4XZ 0.00077 -0.00155 0.00270 -0.00046 0.00054 121 4YZ -0.00019 0.00021 0.00067 -0.00093 -0.00088 122 16 H 1S 0.00416 -0.00962 0.01323 -0.00375 0.00763 123 2S 0.00046 -0.00469 0.00563 0.00590 -0.00817 124 17 C 1S -0.00201 0.00397 -0.00509 -0.00309 0.00355 125 2S 0.00390 -0.00723 0.00906 0.00551 -0.00458 126 2PX 0.00729 -0.01333 0.01771 0.01210 -0.00922 127 2PY 0.00199 -0.00525 0.01241 -0.00171 -0.00306 128 2PZ 0.00417 -0.00737 0.00815 0.00751 -0.00736 129 3S 0.00650 -0.01532 0.03117 0.01696 -0.03990 130 3PX 0.00473 -0.01212 0.01527 0.00555 -0.00786 131 3PY 0.00015 -0.00220 0.01316 0.00104 -0.00018 132 3PZ 0.00338 -0.00393 0.00748 0.01591 -0.01180 133 4XX -0.00012 0.00009 -0.00020 0.00090 -0.00090 134 4YY -0.00002 0.00014 0.00074 -0.00145 0.00016 135 4ZZ -0.00031 0.00070 -0.00081 0.00036 0.00098 136 4XY -0.00008 -0.00014 0.00023 -0.00040 0.00020 137 4XZ 0.00045 -0.00064 0.00086 0.00087 -0.00022 138 4YZ 0.00014 -0.00016 0.00053 0.00107 0.00009 139 18 H 1S -0.00116 0.00282 -0.00386 0.00157 0.00448 140 2S -0.00228 0.00543 -0.00532 0.00839 0.00951 141 19 C 1S -0.00051 0.00063 -0.00143 0.00128 0.00033 142 2S 0.00136 -0.00245 0.00425 -0.00190 -0.00039 143 2PX 0.00216 -0.00352 0.00596 -0.00306 -0.00087 144 2PY 0.00305 -0.00426 0.01099 -0.00262 0.00013 145 2PZ 0.00002 -0.00052 -0.00188 0.00155 -0.00366 146 3S 0.00266 -0.00502 0.01119 -0.00896 -0.00436 147 3PX -0.00115 0.00260 -0.00251 -0.00301 0.00509 148 3PY 0.00157 -0.00337 0.00924 -0.00172 -0.00073 149 3PZ -0.00016 -0.00078 -0.00440 0.00159 -0.00220 150 4XX -0.00058 0.00124 -0.00223 0.00067 0.00079 151 4YY 0.00035 -0.00087 0.00128 -0.00026 0.00011 152 4ZZ 0.00018 -0.00021 0.00097 -0.00011 -0.00080 153 4XY -0.00007 0.00046 -0.00114 0.00035 0.00021 154 4XZ -0.00001 -0.00013 0.00015 0.00025 0.00027 155 4YZ -0.00025 0.00009 -0.00091 0.00031 0.00055 156 20 H 1S 0.00087 -0.00115 0.00296 -0.00036 -0.00368 157 2S -0.00021 0.00203 0.00242 0.00098 0.00024 158 21 H 1S -0.00231 0.00442 -0.00839 0.00219 0.00339 159 2S -0.00467 0.00897 -0.01793 0.00386 0.00842 160 22 O 1S -0.00034 0.00111 -0.00097 -0.00031 -0.00001 161 2S 0.00064 -0.00247 0.00324 0.00127 -0.00129 162 2PX -0.00265 0.00455 -0.00740 -0.00269 0.00229 163 2PY -0.00188 0.00037 -0.00359 -0.00288 0.00250 164 2PZ -0.00015 -0.00063 0.00129 -0.00248 0.00141 165 3S 0.00284 -0.00839 0.00669 -0.00018 0.00480 166 3PX -0.00171 0.00246 -0.00523 -0.00436 0.00530 167 3PY -0.00101 -0.00012 -0.00509 -0.00085 0.00178 168 3PZ -0.00083 0.00108 -0.00028 -0.00284 0.00154 169 4XX -0.00003 0.00002 -0.00004 0.00021 -0.00008 170 4YY -0.00009 0.00007 0.00020 -0.00007 -0.00058 171 4ZZ -0.00006 0.00012 0.00045 0.00035 -0.00039 172 4XY -0.00005 0.00008 -0.00025 -0.00004 0.00012 173 4XZ -0.00005 0.00009 0.00004 -0.00007 0.00011 174 4YZ 0.00004 -0.00012 0.00017 0.00010 0.00003 175 23 O 1S 0.00138 -0.00286 0.00803 -0.00230 -0.00008 176 2S -0.00355 0.00617 -0.01629 0.00542 0.00289 177 2PX -0.01012 0.02370 -0.04904 0.01266 0.01105 178 2PY -0.00155 -0.00570 0.00129 0.00159 0.00248 179 2PZ -0.00120 -0.00281 -0.01060 0.00190 0.01357 180 3S -0.00474 0.01662 -0.05517 0.01222 -0.01042 181 3PX -0.00672 0.01873 -0.04362 0.00808 0.00345 182 3PY -0.00081 -0.00443 0.00469 -0.00083 0.00265 183 3PZ -0.00165 -0.00086 -0.00853 0.00093 0.01292 184 4XX 0.00009 -0.00071 0.00250 -0.00025 0.00059 185 4YY -0.00018 -0.00030 0.00082 -0.00022 0.00069 186 4ZZ -0.00020 -0.00080 0.00126 0.00007 0.00106 187 4XY 0.00040 -0.00124 0.00219 -0.00064 -0.00019 188 4XZ -0.00003 -0.00004 0.00038 -0.00011 -0.00010 189 4YZ 0.00002 0.00016 0.00037 -0.00024 -0.00066 51 52 53 54 55 51 3S 0.32721 52 3PX -0.03411 0.09913 53 3PY 0.00115 0.00011 0.08829 54 3PZ 0.01056 -0.00421 0.00114 0.08414 55 4XX -0.00135 0.00112 0.00368 0.00610 0.00126 56 4YY -0.00454 -0.00014 -0.00625 0.00028 -0.00030 57 4ZZ -0.00041 0.00129 0.00415 -0.00739 -0.00038 58 4XY 0.00222 0.00604 0.00100 0.00065 0.00010 59 4XZ 0.00133 0.00741 0.00099 0.00169 0.00029 60 4YZ -0.00110 0.00064 -0.00050 0.00652 0.00050 61 5 H 1S -0.02354 -0.01520 0.01562 -0.00382 -0.00012 62 2S -0.02443 -0.01604 0.02014 -0.01175 0.00015 63 6 H 1S -0.03327 -0.00228 0.01503 0.01238 0.00155 64 2S -0.03207 0.00217 0.02064 0.01766 0.00320 65 7 H 1S 0.08317 0.10110 0.04433 0.05781 0.00767 66 2S 0.00251 0.09148 0.03464 0.04909 0.00767 67 8 H 1S 0.08660 0.00423 0.04060 -0.11197 -0.00817 68 2S 0.00460 0.00517 0.03146 -0.09863 -0.00784 69 9 C 1S 0.00652 -0.00292 -0.00236 -0.00010 0.00023 70 2S -0.01553 0.00408 0.00750 -0.00173 -0.00031 71 2PX -0.08039 0.02649 -0.02317 -0.01400 -0.00177 72 2PY -0.00760 0.01253 -0.00413 -0.00051 -0.00173 73 2PZ 0.02198 -0.00091 -0.01809 0.00483 -0.00028 74 3S -0.03920 0.02650 0.01532 -0.00737 -0.00116 75 3PX -0.05950 0.02247 -0.01882 -0.01224 -0.00129 76 3PY -0.01292 0.01120 0.00037 -0.00670 -0.00182 77 3PZ 0.01009 -0.00863 -0.00987 0.00120 -0.00007 78 4XX 0.00126 -0.00042 -0.00021 0.00024 0.00003 79 4YY 0.00188 0.00009 -0.00156 -0.00016 -0.00005 80 4ZZ -0.00141 0.00007 0.00141 -0.00007 0.00006 81 4XY -0.00246 -0.00003 -0.00165 0.00038 -0.00009 82 4XZ -0.00049 0.00009 -0.00046 -0.00023 0.00002 83 4YZ 0.00128 -0.00108 0.00031 0.00032 0.00009 84 10 H 1S 0.00392 -0.00043 -0.00273 0.00103 0.00010 85 2S -0.00176 0.00476 -0.00209 -0.00241 -0.00046 86 11 C 1S 0.01196 -0.00560 0.00134 0.00913 0.00054 87 2S -0.01714 0.01120 -0.00719 -0.01437 -0.00183 88 2PX -0.06061 0.00053 -0.02376 0.00651 -0.00187 89 2PY -0.00421 -0.00566 -0.00041 -0.01037 0.00013 90 2PZ 0.03284 -0.02956 0.01294 0.01333 0.00236 91 3S 0.01195 -0.00859 -0.00685 -0.01005 -0.00175 92 3PX -0.05229 0.00802 -0.01964 -0.00118 -0.00107 93 3PY -0.01812 0.00901 0.00287 -0.01439 -0.00158 94 3PZ 0.00563 -0.00162 0.00048 0.00695 0.00140 95 4XX 0.00164 -0.00033 0.00024 0.00123 0.00008 96 4YY -0.00246 0.00096 0.00032 -0.00093 -0.00018 97 4ZZ 0.00074 -0.00179 0.00011 0.00016 0.00035 98 4XY 0.00399 -0.00199 0.00167 0.00112 0.00007 99 4XZ -0.00336 0.00339 -0.00055 -0.00230 0.00000 100 4YZ 0.00185 -0.00193 0.00133 0.00046 0.00016 101 12 H 1S 0.01381 -0.01771 0.00747 -0.00003 0.00141 102 2S 0.01763 -0.02376 0.01098 0.00756 0.00265 103 13 H 1S -0.05336 0.01809 -0.00520 -0.00984 -0.00208 104 2S -0.04330 0.02310 -0.01329 -0.01244 -0.00391 105 14 H 1S 0.05192 -0.00357 -0.03527 0.00049 -0.00033 106 2S 0.05267 -0.00913 -0.04399 0.00223 -0.00035 107 15 C 1S 0.01910 -0.01468 0.00435 -0.00348 -0.00197 108 2S -0.03643 0.02744 -0.00839 0.00266 0.00397 109 2PX -0.03239 0.01862 -0.01555 -0.00878 0.00847 110 2PY -0.02207 0.01142 -0.00591 0.01280 0.00300 111 2PZ -0.01178 0.02600 0.00275 -0.01970 0.00481 112 3S -0.03691 0.03699 -0.01465 0.01934 0.00546 113 3PX 0.00073 -0.00344 -0.00144 0.00275 0.00282 114 3PY -0.01569 0.01088 0.00009 0.00853 0.00152 115 3PZ -0.00439 0.01374 0.00616 -0.00379 0.00205 116 4XX 0.00216 -0.00377 0.00140 -0.00020 0.00014 117 4YY -0.00080 0.00059 -0.00012 -0.00058 -0.00023 118 4ZZ 0.00007 0.00088 -0.00072 0.00130 -0.00012 119 4XY -0.00211 0.00128 -0.00073 -0.00053 0.00025 120 4XZ -0.00432 0.00295 -0.00129 -0.00186 0.00050 121 4YZ 0.00119 0.00039 -0.00004 -0.00064 0.00002 122 16 H 1S -0.01062 -0.00064 -0.00583 0.01638 -0.00073 123 2S 0.00470 -0.00791 0.00164 0.01098 -0.00236 124 17 C 1S 0.00640 -0.00107 -0.00178 0.00186 0.00011 125 2S -0.01286 0.00281 0.00199 -0.00115 -0.00032 126 2PX -0.04811 0.01537 0.00985 -0.00349 0.00049 127 2PY 0.00273 0.00378 0.00450 -0.00887 -0.00131 128 2PZ -0.03183 0.00654 0.00085 -0.00366 -0.00080 129 3S -0.02409 0.01008 0.01165 -0.01614 -0.00180 130 3PX -0.02163 0.00772 0.00347 -0.00294 0.00002 131 3PY 0.00464 0.00211 0.00605 -0.00261 -0.00096 132 3PZ -0.01306 0.00414 0.00708 -0.00477 -0.00003 133 4XX -0.00074 0.00004 0.00050 -0.00014 -0.00009 134 4YY 0.00038 0.00080 -0.00129 -0.00025 0.00004 135 4ZZ 0.00199 -0.00099 0.00052 0.00062 0.00008 136 4XY -0.00056 0.00033 -0.00004 -0.00046 0.00019 137 4XZ -0.00289 0.00092 0.00083 -0.00019 0.00000 138 4YZ -0.00050 0.00066 0.00090 -0.00027 0.00021 139 18 H 1S 0.01260 -0.00352 0.00204 0.00335 0.00117 140 2S 0.01785 -0.00445 0.00695 0.00441 0.00189 141 19 C 1S 0.00441 -0.00195 0.00174 -0.00055 -0.00013 142 2S -0.01066 0.00371 -0.00450 0.00153 0.00046 143 2PX -0.02253 0.00720 -0.00801 -0.00182 0.00085 144 2PY -0.01986 0.01115 -0.00186 0.00037 0.00069 145 2PZ -0.00499 0.00110 0.00019 -0.00543 -0.00078 146 3S -0.01702 0.00755 -0.00930 -0.00024 0.00043 147 3PX 0.00293 -0.00166 -0.00166 0.00282 0.00040 148 3PY -0.00174 0.00256 -0.00222 0.00177 0.00023 149 3PZ 0.00303 -0.00449 0.00037 0.00136 -0.00081 150 4XX 0.00438 -0.00203 0.00105 0.00150 -0.00016 151 4YY 0.00007 -0.00003 -0.00010 0.00019 0.00011 152 4ZZ -0.00393 0.00212 -0.00056 -0.00179 0.00002 153 4XY -0.00012 -0.00035 0.00061 0.00099 -0.00006 154 4XZ 0.00141 -0.00049 0.00049 0.00036 0.00002 155 4YZ 0.00333 -0.00212 0.00020 0.00163 -0.00010 156 20 H 1S -0.01644 0.00772 -0.00280 -0.00734 -0.00002 157 2S -0.01638 0.01097 -0.00007 -0.01112 0.00057 158 21 H 1S 0.02124 -0.00911 0.00519 0.00660 -0.00057 159 2S 0.03727 -0.01743 0.00884 0.01116 -0.00089 160 22 O 1S -0.00081 0.00027 0.00041 0.00099 -0.00007 161 2S 0.00248 -0.00064 -0.00141 -0.00299 0.00025 162 2PX 0.01723 -0.00598 -0.00487 0.00035 -0.00016 163 2PY 0.02037 -0.01342 -0.00969 0.00863 0.00004 164 2PZ 0.00801 -0.00176 0.00157 -0.00398 0.00014 165 3S -0.00253 0.00025 0.00021 -0.00050 0.00006 166 3PX 0.01011 -0.00347 -0.00385 0.00092 0.00003 167 3PY 0.01439 -0.01092 -0.00656 0.00701 -0.00005 168 3PZ 0.01075 -0.00244 0.00062 -0.00246 0.00007 169 4XX 0.00042 -0.00023 0.00005 0.00022 0.00000 170 4YY 0.00034 -0.00018 -0.00067 0.00014 0.00000 171 4ZZ -0.00016 0.00055 0.00030 -0.00047 0.00007 172 4XY 0.00091 -0.00040 -0.00014 -0.00009 -0.00006 173 4XZ -0.00015 0.00005 0.00004 0.00001 -0.00001 174 4YZ -0.00006 -0.00001 0.00003 -0.00006 0.00004 175 23 O 1S -0.00666 0.00418 -0.00412 -0.00090 0.00039 176 2S 0.00858 -0.00552 0.00928 0.00350 -0.00067 177 2PX 0.05485 -0.03477 0.01849 0.03032 -0.00362 178 2PY 0.05049 -0.02313 0.00310 0.00673 -0.00040 179 2PZ 0.06750 -0.04152 0.00474 0.04287 -0.00057 180 3S 0.03563 -0.03091 0.01503 -0.00248 -0.00156 181 3PX 0.04373 -0.03136 0.01192 0.02063 -0.00261 182 3PY 0.03422 -0.01394 0.00086 0.00485 -0.00022 183 3PZ 0.05176 -0.03107 0.00466 0.03317 -0.00102 184 4XX -0.00041 0.00127 0.00010 0.00083 0.00013 185 4YY -0.00402 0.00184 -0.00055 -0.00020 0.00005 186 4ZZ -0.00075 0.00035 -0.00016 0.00057 0.00001 187 4XY -0.00177 0.00109 -0.00079 -0.00073 0.00017 188 4XZ 0.00130 -0.00029 0.00006 0.00015 0.00006 189 4YZ -0.00191 0.00133 -0.00016 -0.00166 -0.00004 56 57 58 59 60 56 4YY 0.00125 57 4ZZ -0.00040 0.00143 58 4XY -0.00020 0.00006 0.00086 59 4XZ -0.00002 -0.00021 0.00056 0.00088 60 4YZ 0.00013 -0.00063 0.00003 0.00017 0.00089 61 5 H 1S 0.00231 0.00077 -0.00647 -0.00138 -0.00457 62 2S -0.00085 0.00269 -0.00594 -0.00189 -0.00482 63 6 H 1S 0.00194 -0.00061 -0.00002 0.00002 0.00770 64 2S -0.00138 0.00013 0.00031 0.00046 0.00741 65 7 H 1S -0.00517 -0.00226 0.00898 0.01120 0.00515 66 2S -0.00369 -0.00259 0.00767 0.00964 0.00511 67 8 H 1S -0.00563 0.01394 0.00071 -0.00148 -0.01029 68 2S -0.00413 0.01340 -0.00005 -0.00262 -0.00953 69 9 C 1S -0.00020 -0.00017 0.00019 -0.00032 -0.00006 70 2S 0.00033 0.00013 -0.00074 0.00063 0.00051 71 2PX -0.00226 0.00469 0.00082 -0.00076 -0.00168 72 2PY 0.00138 -0.00068 -0.00070 0.00110 -0.00083 73 2PZ 0.00033 -0.00048 0.00053 -0.00009 -0.00078 74 3S 0.00101 0.00167 0.00049 0.00175 0.00086 75 3PX -0.00162 0.00354 0.00043 -0.00033 -0.00118 76 3PY 0.00134 0.00048 0.00024 0.00060 -0.00114 77 3PZ 0.00040 -0.00093 -0.00069 -0.00038 -0.00074 78 4XX 0.00003 -0.00008 0.00000 0.00001 -0.00004 79 4YY -0.00007 0.00007 -0.00005 -0.00007 0.00003 80 4ZZ -0.00003 0.00003 0.00017 0.00001 -0.00005 81 4XY -0.00010 0.00016 -0.00012 -0.00014 0.00005 82 4XZ -0.00005 0.00005 -0.00017 -0.00001 0.00010 83 4YZ 0.00010 -0.00026 -0.00019 0.00022 0.00011 84 10 H 1S -0.00036 0.00065 0.00086 -0.00063 -0.00028 85 2S -0.00067 0.00171 0.00174 -0.00107 -0.00103 86 11 C 1S 0.00024 -0.00203 -0.00015 0.00083 0.00031 87 2S -0.00105 0.00391 0.00062 -0.00207 -0.00095 88 2PX -0.00292 0.00441 -0.00171 -0.00312 0.00054 89 2PY -0.00141 0.00315 0.00144 -0.00239 -0.00026 90 2PZ 0.00268 -0.00713 -0.00216 0.00599 0.00111 91 3S -0.00237 0.00447 -0.00060 -0.00222 -0.00129 92 3PX -0.00187 0.00299 -0.00108 -0.00148 0.00022 93 3PY 0.00000 0.00275 0.00120 -0.00069 -0.00120 94 3PZ 0.00116 -0.00324 -0.00008 0.00228 0.00094 95 4XX 0.00006 -0.00020 0.00002 0.00012 0.00007 96 4YY 0.00028 -0.00005 -0.00014 0.00016 0.00002 97 4ZZ -0.00025 -0.00002 -0.00003 -0.00025 0.00001 98 4XY 0.00005 -0.00017 -0.00009 -0.00005 0.00011 99 4XZ 0.00005 0.00011 0.00015 0.00024 -0.00014 100 4YZ -0.00005 -0.00025 0.00003 0.00024 0.00000 101 12 H 1S 0.00008 -0.00170 -0.00038 0.00152 0.00020 102 2S -0.00024 -0.00298 -0.00080 0.00162 0.00079 103 13 H 1S 0.00621 -0.00137 -0.00485 -0.00014 0.00258 104 2S 0.00669 -0.00148 -0.00269 0.00126 0.00158 105 14 H 1S -0.00010 -0.00064 -0.00157 -0.00025 0.00094 106 2S 0.00041 -0.00177 -0.00217 -0.00086 0.00132 107 15 C 1S 0.00019 0.00035 -0.00048 -0.00108 -0.00008 108 2S -0.00072 -0.00120 0.00118 0.00272 0.00021 109 2PX -0.00296 -0.00395 0.00091 0.00312 -0.00053 110 2PY -0.00079 -0.00095 0.00056 0.00129 -0.00099 111 2PZ -0.00115 -0.00194 0.00089 0.00101 -0.00114 112 3S -0.00158 -0.00187 0.00194 0.00383 0.00237 113 3PX -0.00155 -0.00103 -0.00006 0.00115 -0.00022 114 3PY -0.00008 -0.00094 0.00083 0.00151 -0.00001 115 3PZ -0.00080 -0.00017 0.00075 0.00080 -0.00010 116 4XX -0.00014 -0.00015 -0.00031 -0.00041 -0.00002 117 4YY 0.00023 -0.00001 -0.00007 0.00009 0.00010 118 4ZZ 0.00000 0.00025 0.00017 0.00002 -0.00003 119 4XY 0.00006 -0.00014 -0.00007 0.00014 0.00004 120 4XZ -0.00017 -0.00021 0.00009 0.00010 -0.00001 121 4YZ 0.00010 -0.00007 -0.00006 0.00000 0.00003 122 16 H 1S -0.00004 0.00114 0.00050 0.00063 0.00027 123 2S -0.00012 0.00273 0.00045 -0.00063 -0.00044 124 17 C 1S -0.00002 -0.00038 0.00019 -0.00015 0.00001 125 2S 0.00006 0.00094 -0.00070 0.00009 0.00002 126 2PX -0.00077 0.00083 -0.00041 0.00071 -0.00050 127 2PY 0.00139 -0.00047 0.00073 0.00075 0.00145 128 2PZ 0.00014 0.00092 -0.00040 -0.00027 -0.00021 129 3S 0.00041 0.00238 -0.00173 0.00082 -0.00178 130 3PX -0.00030 0.00084 0.00045 0.00033 -0.00023 131 3PY 0.00120 -0.00047 0.00063 0.00080 0.00114 132 3PZ -0.00040 0.00088 -0.00037 0.00025 -0.00056 133 4XX 0.00005 0.00003 0.00032 -0.00003 -0.00015 134 4YY -0.00002 -0.00003 -0.00007 0.00005 0.00008 135 4ZZ -0.00006 -0.00002 -0.00014 -0.00001 0.00005 136 4XY -0.00005 -0.00012 0.00012 0.00007 -0.00004 137 4XZ -0.00001 0.00002 -0.00007 0.00003 -0.00002 138 4YZ -0.00007 -0.00008 0.00009 0.00006 -0.00006 139 18 H 1S -0.00057 -0.00026 -0.00030 0.00019 -0.00012 140 2S -0.00072 -0.00075 0.00005 0.00049 0.00036 141 19 C 1S -0.00001 -0.00008 0.00004 -0.00011 0.00006 142 2S -0.00019 0.00018 -0.00004 0.00014 -0.00024 143 2PX -0.00028 -0.00014 0.00000 0.00044 -0.00022 144 2PY 0.00036 -0.00001 0.00055 0.00072 0.00002 145 2PZ -0.00014 0.00028 -0.00003 -0.00041 0.00003 146 3S -0.00025 0.00023 -0.00004 0.00029 -0.00035 147 3PX 0.00020 -0.00058 0.00002 0.00026 -0.00001 148 3PY 0.00006 -0.00003 0.00053 0.00043 -0.00004 149 3PZ -0.00013 0.00070 -0.00007 -0.00056 0.00008 150 4XX 0.00009 0.00008 0.00001 -0.00012 0.00002 151 4YY -0.00005 -0.00005 0.00000 0.00009 0.00004 152 4ZZ -0.00002 -0.00003 0.00001 0.00002 -0.00005 153 4XY 0.00004 0.00007 -0.00008 -0.00005 0.00002 154 4XZ -0.00002 -0.00002 0.00000 0.00001 0.00002 155 4YZ 0.00000 0.00002 -0.00006 -0.00008 0.00004 156 20 H 1S -0.00013 -0.00006 0.00001 0.00001 -0.00019 157 2S 0.00010 -0.00102 0.00011 0.00046 -0.00016 158 21 H 1S 0.00030 0.00025 -0.00001 -0.00044 0.00010 159 2S 0.00059 0.00008 0.00000 -0.00068 0.00028 160 22 O 1S -0.00001 0.00003 -0.00028 -0.00003 -0.00001 161 2S -0.00003 -0.00001 0.00068 0.00011 -0.00014 162 2PX 0.00035 0.00025 0.00141 -0.00041 -0.00055 163 2PY -0.00029 -0.00033 0.00006 -0.00037 -0.00026 164 2PZ -0.00029 0.00027 0.00025 0.00031 0.00011 165 3S 0.00015 -0.00008 0.00191 0.00013 0.00074 166 3PX 0.00027 -0.00009 0.00129 -0.00025 -0.00011 167 3PY -0.00036 -0.00004 0.00009 -0.00047 -0.00020 168 3PZ -0.00012 0.00014 0.00016 0.00020 0.00005 169 4XX -0.00002 0.00005 -0.00006 -0.00002 -0.00004 170 4YY -0.00003 0.00002 -0.00002 0.00000 -0.00007 171 4ZZ -0.00005 -0.00003 -0.00002 0.00005 -0.00006 172 4XY 0.00005 0.00000 0.00006 -0.00002 0.00001 173 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00001 174 4YZ -0.00004 0.00001 0.00002 0.00002 -0.00002 175 23 O 1S 0.00019 0.00002 0.00027 0.00029 -0.00006 176 2S -0.00018 0.00018 -0.00052 -0.00057 0.00025 177 2PX 0.00100 0.00218 -0.00127 -0.00288 0.00027 178 2PY -0.00080 -0.00084 0.00000 -0.00018 0.00059 179 2PZ 0.00021 0.00072 -0.00065 -0.00067 0.00103 180 3S -0.00095 0.00030 -0.00170 -0.00187 -0.00032 181 3PX 0.00054 0.00148 -0.00115 -0.00220 -0.00010 182 3PY -0.00042 -0.00065 0.00008 0.00003 0.00048 183 3PZ 0.00044 0.00068 -0.00052 -0.00064 0.00096 184 4XX 0.00001 -0.00002 0.00009 0.00011 0.00001 185 4YY 0.00007 0.00002 -0.00001 0.00002 0.00002 186 4ZZ 0.00001 0.00001 0.00002 0.00002 0.00006 187 4XY -0.00006 -0.00011 0.00005 0.00012 -0.00002 188 4XZ 0.00001 -0.00004 0.00001 0.00001 -0.00001 189 4YZ 0.00003 -0.00002 0.00001 0.00001 -0.00002 61 62 63 64 65 61 5 H 1S 0.21494 62 2S 0.16739 0.14807 63 6 H 1S -0.02463 -0.04646 0.21524 64 2S -0.05031 -0.05212 0.17341 0.16241 65 7 H 1S -0.02765 -0.03112 0.01565 0.02851 0.21494 66 2S -0.03112 -0.03222 0.03049 0.04201 0.16739 67 8 H 1S 0.01565 0.03049 -0.02615 -0.02780 -0.02463 68 2S 0.02851 0.04201 -0.02780 -0.02799 -0.05031 69 9 C 1S 0.00342 0.00368 -0.00783 -0.01065 -0.00059 70 2S -0.00921 -0.00887 0.01844 0.02761 0.00076 71 2PX -0.01659 0.00153 0.00570 0.03784 -0.00522 72 2PY 0.00395 -0.00204 -0.01329 -0.01923 -0.00295 73 2PZ 0.01151 0.02056 -0.02894 -0.05635 -0.00416 74 3S -0.01797 -0.01880 0.02649 0.03464 0.01732 75 3PX -0.00978 0.00599 0.00515 0.02663 -0.00325 76 3PY 0.00279 0.00072 -0.02077 -0.02657 -0.00234 77 3PZ 0.01223 0.01560 -0.01922 -0.02920 -0.01155 78 4XX 0.00114 0.00076 -0.00130 -0.00169 0.00008 79 4YY -0.00047 -0.00032 0.00032 0.00007 -0.00044 80 4ZZ -0.00067 -0.00012 -0.00055 -0.00077 0.00067 81 4XY 0.00002 0.00133 0.00104 0.00222 -0.00095 82 4XZ 0.00099 0.00178 0.00171 0.00174 -0.00031 83 4YZ -0.00067 -0.00124 0.00103 0.00245 0.00041 84 10 H 1S 0.00224 0.00936 -0.00690 -0.01854 -0.00077 85 2S 0.00443 0.01175 -0.01680 -0.03055 -0.00060 86 11 C 1S -0.00059 -0.00095 -0.00020 -0.00051 0.00342 87 2S 0.00076 0.00157 -0.00011 -0.00147 -0.00921 88 2PX -0.00522 0.01948 0.02175 0.05072 -0.01659 89 2PY 0.00295 0.00843 -0.00123 -0.00227 -0.00395 90 2PZ -0.00416 -0.00587 0.00026 0.00547 0.01151 91 3S 0.01732 0.01734 0.00878 0.01188 -0.01797 92 3PX -0.00325 0.01457 0.01774 0.03833 -0.00978 93 3PY 0.00234 0.00467 -0.00958 -0.01244 -0.00279 94 3PZ -0.01155 -0.01053 -0.00144 -0.00101 0.01223 95 4XX 0.00008 -0.00008 -0.00021 -0.00041 0.00114 96 4YY -0.00044 -0.00072 0.00023 0.00020 -0.00047 97 4ZZ 0.00067 0.00102 0.00041 0.00055 -0.00067 98 4XY 0.00095 0.00019 0.00001 -0.00140 -0.00002 99 4XZ -0.00031 -0.00024 0.00013 0.00007 0.00099 100 4YZ -0.00041 -0.00073 0.00129 0.00262 0.00067 101 12 H 1S -0.00077 -0.00068 0.00318 0.00761 0.00224 102 2S -0.00060 -0.00127 0.01053 0.01882 0.00443 103 13 H 1S -0.00607 -0.01181 -0.00620 -0.01338 -0.01352 104 2S -0.01495 -0.01961 -0.01600 -0.02391 -0.01064 105 14 H 1S -0.01352 -0.01336 -0.01089 -0.00987 -0.00607 106 2S -0.01064 -0.01061 -0.00851 -0.00792 -0.01495 107 15 C 1S 0.00060 0.00039 -0.00192 -0.00378 -0.00926 108 2S -0.00170 -0.00216 0.00302 0.00786 0.01998 109 2PX 0.00207 0.00629 0.00587 0.01396 0.02346 110 2PY -0.00298 -0.00334 0.00290 0.01052 0.01361 111 2PZ -0.00187 0.00182 0.00586 0.01261 0.01459 112 3S -0.00532 -0.00528 0.02596 0.03024 0.04394 113 3PX 0.00222 0.00592 0.00403 0.01037 0.00545 114 3PY -0.00638 -0.00565 0.00246 0.00750 0.01661 115 3PZ 0.00118 0.00208 0.00997 0.01119 0.01478 116 4XX 0.00029 0.00084 0.00111 0.00151 -0.00323 117 4YY 0.00013 0.00011 -0.00053 -0.00081 0.00012 118 4ZZ 0.00011 -0.00049 -0.00043 -0.00075 0.00105 119 4XY -0.00062 -0.00134 0.00046 0.00081 0.00087 120 4XZ 0.00007 0.00018 0.00014 0.00027 0.00174 121 4YZ -0.00086 -0.00114 0.00010 0.00061 -0.00004 122 16 H 1S 0.00172 -0.00052 -0.00254 -0.00453 0.00395 123 2S 0.00722 0.00480 -0.00532 -0.01149 -0.00416 124 17 C 1S -0.00926 -0.01161 0.00584 0.00243 0.00060 125 2S 0.01998 0.02856 -0.01210 -0.00764 -0.00170 126 2PX 0.02346 0.05011 -0.01738 -0.01935 0.00207 127 2PY -0.01361 -0.01963 0.00725 -0.00269 0.00298 128 2PZ 0.01459 0.02377 0.00051 -0.01779 -0.00187 129 3S 0.04394 0.05305 -0.03669 -0.02622 -0.00532 130 3PX 0.00545 0.01324 -0.00226 -0.00199 0.00222 131 3PY -0.01661 -0.02068 0.00878 0.00402 0.00638 132 3PZ 0.01478 0.01654 0.00105 -0.00337 0.00118 133 4XX -0.00323 -0.00345 -0.00006 -0.00224 0.00029 134 4YY 0.00012 0.00024 -0.00027 -0.00020 0.00013 135 4ZZ 0.00105 0.00050 0.00051 0.00267 0.00011 136 4XY -0.00087 -0.00151 0.00067 0.00082 0.00062 137 4XZ 0.00174 0.00339 -0.00131 -0.00182 0.00007 138 4YZ 0.00004 0.00012 -0.00007 0.00076 0.00086 139 18 H 1S 0.00395 0.00209 -0.00275 0.01545 0.00172 140 2S -0.00416 -0.01148 0.01325 0.03044 0.00722 141 19 C 1S -0.00020 -0.00061 0.00012 -0.00124 -0.00020 142 2S 0.00106 0.00266 -0.00037 0.00357 0.00106 143 2PX 0.00223 0.00783 -0.00178 0.00198 0.00223 144 2PY -0.00514 -0.00713 0.00226 -0.00128 0.00514 145 2PZ -0.00280 -0.00016 0.00253 0.00004 -0.00280 146 3S 0.00105 0.00456 -0.00012 0.00559 0.00105 147 3PX 0.00119 0.00033 -0.00346 -0.00360 0.00119 148 3PY -0.00408 -0.00556 0.00039 -0.00253 0.00408 149 3PZ -0.00394 -0.00394 0.00278 0.00531 -0.00394 150 4XX -0.00061 -0.00204 0.00029 0.00039 -0.00061 151 4YY 0.00052 0.00091 -0.00042 -0.00007 0.00052 152 4ZZ 0.00020 0.00101 0.00016 -0.00059 0.00020 153 4XY 0.00058 0.00118 -0.00017 -0.00054 -0.00058 154 4XZ 0.00020 -0.00002 -0.00010 -0.00012 0.00020 155 4YZ 0.00045 0.00090 0.00000 -0.00061 -0.00045 156 20 H 1S -0.00003 0.00403 0.00102 -0.00170 -0.00003 157 2S 0.00329 0.00715 -0.00213 -0.01147 0.00329 158 21 H 1S -0.00236 -0.00864 0.00089 0.00108 -0.00236 159 2S -0.00407 -0.01413 -0.00024 -0.00110 -0.00407 160 22 O 1S 0.00309 0.00397 -0.00134 0.00092 -0.00093 161 2S -0.00538 -0.00811 0.00148 -0.00297 0.00252 162 2PX -0.01946 -0.04265 0.00818 0.01341 0.00076 163 2PY -0.00079 -0.00304 0.00157 0.00309 -0.00080 164 2PZ -0.00417 -0.01516 -0.00317 0.01847 0.00130 165 3S -0.02486 -0.02633 0.01341 0.00221 0.00584 166 3PX -0.01889 -0.03412 0.00884 0.01279 0.00164 167 3PY -0.00208 -0.00305 0.00220 0.00301 -0.00170 168 3PZ -0.00343 -0.01385 -0.00330 0.01266 0.00078 169 4XX 0.00135 0.00120 -0.00060 -0.00021 -0.00017 170 4YY 0.00041 0.00047 -0.00065 -0.00028 -0.00009 171 4ZZ 0.00064 0.00063 -0.00069 -0.00009 0.00030 172 4XY -0.00091 -0.00194 0.00052 0.00043 -0.00003 173 4XZ 0.00021 0.00013 -0.00005 -0.00015 0.00003 174 4YZ 0.00001 -0.00024 -0.00020 0.00068 0.00017 175 23 O 1S -0.00093 -0.00225 0.00024 0.00007 0.00309 176 2S 0.00252 0.00571 0.00045 0.00080 -0.00538 177 2PX 0.00076 0.00016 0.00099 0.00197 -0.01946 178 2PY 0.00080 -0.00101 0.00073 -0.00388 0.00079 179 2PZ 0.00130 -0.00092 -0.00083 -0.00083 -0.00417 180 3S 0.00584 0.01217 -0.00496 -0.00168 -0.02486 181 3PX 0.00164 0.00196 -0.00260 -0.00191 -0.01889 182 3PY 0.00170 -0.00006 -0.00012 -0.00458 0.00208 183 3PZ 0.00078 -0.00171 -0.00067 -0.00136 -0.00343 184 4XX -0.00017 -0.00043 0.00024 0.00049 0.00135 185 4YY -0.00009 0.00000 0.00044 0.00070 0.00041 186 4ZZ 0.00030 0.00026 0.00024 -0.00021 0.00064 187 4XY 0.00003 0.00007 0.00004 0.00012 0.00091 188 4XZ 0.00003 -0.00009 -0.00004 -0.00002 0.00021 189 4YZ -0.00017 -0.00024 -0.00004 -0.00021 -0.00001 66 67 68 69 70 66 2S 0.14807 67 8 H 1S -0.04646 0.21524 68 2S -0.05212 0.17341 0.16241 69 9 C 1S -0.00095 -0.00020 -0.00051 2.05401 70 2S 0.00157 -0.00011 -0.00147 -0.06265 0.32541 71 2PX 0.01948 0.02175 0.05072 -0.00034 -0.00015 72 2PY -0.00843 0.00123 0.00227 -0.00293 0.00477 73 2PZ -0.00587 0.00026 0.00547 -0.00321 -0.00266 74 3S 0.01734 0.00878 0.01188 -0.16916 0.26088 75 3PX 0.01457 0.01774 0.03833 -0.00017 -0.00006 76 3PY -0.00467 0.00958 0.01244 0.00404 -0.02293 77 3PZ -0.01053 -0.00144 -0.00101 0.00135 0.00882 78 4XX -0.00008 -0.00021 -0.00041 -0.01087 -0.01584 79 4YY -0.00072 0.00023 0.00020 -0.01749 -0.00159 80 4ZZ 0.00102 0.00041 0.00055 -0.01883 0.00061 81 4XY -0.00019 -0.00001 0.00140 -0.00014 0.00028 82 4XZ -0.00024 0.00013 0.00007 0.00057 -0.00126 83 4YZ 0.00073 -0.00129 -0.00262 0.00261 -0.00502 84 10 H 1S -0.00068 0.00318 0.00761 -0.06212 0.11653 85 2S -0.00127 0.01053 0.01882 -0.01589 0.03021 86 11 C 1S 0.00368 -0.00783 -0.01065 0.01989 -0.03862 87 2S -0.00887 0.01844 0.02761 -0.03862 0.06535 88 2PX 0.00153 0.00570 0.03784 -0.00061 0.00006 89 2PY 0.00204 0.01329 0.01923 0.08550 -0.17123 90 2PZ 0.02056 -0.02894 -0.05635 -0.00145 0.00873 91 3S -0.01880 0.02649 0.03464 -0.00175 0.02836 92 3PX 0.00599 0.00515 0.02663 0.00020 0.00002 93 3PY -0.00072 0.02077 0.02657 0.01281 -0.04311 94 3PZ 0.01560 -0.01922 -0.02920 -0.00142 -0.00152 95 4XX 0.00076 -0.00130 -0.00169 0.00243 -0.00494 96 4YY -0.00032 0.00032 0.00007 -0.00592 0.01068 97 4ZZ -0.00012 -0.00055 -0.00077 0.00371 -0.00824 98 4XY -0.00133 -0.00104 -0.00222 -0.00001 0.00007 99 4XZ 0.00178 0.00171 0.00174 -0.00016 0.00033 100 4YZ 0.00124 -0.00103 -0.00245 0.00030 0.00014 101 12 H 1S 0.00936 -0.00690 -0.01854 0.01298 -0.02619 102 2S 0.01175 -0.01680 -0.03055 0.01528 -0.02532 103 13 H 1S -0.01336 -0.01089 -0.00988 -0.00771 0.01679 104 2S -0.01061 -0.00851 -0.00793 -0.00989 0.02201 105 14 H 1S -0.01181 -0.00620 -0.01338 0.00923 -0.01872 106 2S -0.01961 -0.01600 -0.02391 0.00950 -0.01897 107 15 C 1S -0.01161 0.00584 0.00243 -0.00181 0.00395 108 2S 0.02856 -0.01210 -0.00763 0.00385 -0.00561 109 2PX 0.05011 -0.01738 -0.01935 0.00327 -0.00476 110 2PY 0.01963 -0.00725 0.00269 -0.00412 0.00771 111 2PZ 0.02377 0.00051 -0.01779 0.00384 -0.00585 112 3S 0.05305 -0.03669 -0.02622 0.00580 -0.01863 113 3PX 0.01324 -0.00226 -0.00199 0.00213 -0.00191 114 3PY 0.02068 -0.00878 -0.00402 -0.00253 0.00779 115 3PZ 0.01654 0.00105 -0.00337 -0.00003 -0.00453 116 4XX -0.00345 -0.00006 -0.00224 0.00015 -0.00005 117 4YY 0.00024 -0.00027 -0.00020 -0.00014 0.00030 118 4ZZ 0.00050 0.00051 0.00267 -0.00007 -0.00003 119 4XY 0.00151 -0.00067 -0.00082 -0.00029 0.00071 120 4XZ 0.00339 -0.00131 -0.00182 0.00043 -0.00083 121 4YZ -0.00012 0.00007 -0.00076 -0.00010 0.00071 122 16 H 1S 0.00209 -0.00275 0.01545 -0.00069 -0.00036 123 2S -0.01148 0.01325 0.03044 -0.00107 -0.00211 124 17 C 1S 0.00039 -0.00192 -0.00378 -0.00271 0.00418 125 2S -0.00216 0.00302 0.00786 0.00444 -0.01394 126 2PX 0.00629 0.00587 0.01396 0.00716 -0.01632 127 2PY 0.00335 -0.00290 -0.01052 -0.00043 0.00374 128 2PZ 0.00182 0.00586 0.01261 0.01026 -0.02620 129 3S -0.00528 0.02596 0.03024 0.01131 -0.00891 130 3PX 0.00592 0.00403 0.01037 0.00526 -0.01571 131 3PY 0.00565 -0.00246 -0.00750 -0.00139 0.00780 132 3PZ 0.00208 0.00997 0.01119 0.00932 -0.00988 133 4XX 0.00084 0.00111 0.00151 0.00065 -0.00156 134 4YY 0.00011 -0.00053 -0.00081 0.00022 -0.00110 135 4ZZ -0.00049 -0.00043 -0.00075 -0.00226 0.00383 136 4XY 0.00134 -0.00046 -0.00081 -0.00028 0.00078 137 4XZ 0.00018 0.00014 0.00027 -0.00037 0.00133 138 4YZ 0.00114 -0.00010 -0.00061 -0.00029 0.00089 139 18 H 1S -0.00052 -0.00254 -0.00453 -0.00726 0.01532 140 2S 0.00480 -0.00532 -0.01149 -0.00994 0.02389 141 19 C 1S -0.00061 0.00012 -0.00124 -0.00042 0.00109 142 2S 0.00266 -0.00037 0.00357 0.00047 -0.00270 143 2PX 0.00783 -0.00178 0.00198 0.00010 -0.00213 144 2PY 0.00713 -0.00225 0.00128 0.00028 0.00094 145 2PZ -0.00016 0.00253 0.00004 0.00265 -0.00612 146 3S 0.00456 -0.00012 0.00559 0.00157 -0.00091 147 3PX 0.00033 -0.00346 -0.00360 0.00163 0.00022 148 3PY 0.00556 -0.00039 0.00253 0.00084 -0.00119 149 3PZ -0.00394 0.00278 0.00531 0.00050 -0.00288 150 4XX -0.00204 0.00029 0.00039 -0.00038 0.00005 151 4YY 0.00091 -0.00042 -0.00007 -0.00013 0.00015 152 4ZZ 0.00101 0.00016 -0.00059 0.00022 0.00004 153 4XY -0.00118 0.00017 0.00054 -0.00003 0.00048 154 4XZ -0.00002 -0.00010 -0.00012 -0.00031 0.00023 155 4YZ -0.00090 0.00000 0.00061 0.00007 0.00031 156 20 H 1S 0.00403 0.00102 -0.00170 0.00144 -0.00316 157 2S 0.00715 -0.00213 -0.01147 0.00320 -0.00228 158 21 H 1S -0.00864 0.00089 0.00108 -0.00061 0.00071 159 2S -0.01413 -0.00024 -0.00110 -0.00049 0.00079 160 22 O 1S -0.00225 0.00024 0.00007 -0.00049 0.00173 161 2S 0.00571 0.00045 0.00080 0.00147 -0.00255 162 2PX 0.00016 0.00099 0.00197 0.00258 -0.01443 163 2PY 0.00101 -0.00073 0.00388 0.00115 -0.00214 164 2PZ -0.00092 -0.00083 -0.00083 -0.00136 -0.01335 165 3S 0.01217 -0.00496 -0.00168 -0.00028 -0.01124 166 3PX 0.00196 -0.00260 -0.00191 0.00078 -0.01128 167 3PY 0.00006 0.00012 0.00458 0.00085 -0.00369 168 3PZ -0.00171 -0.00067 -0.00136 -0.00190 -0.00751 169 4XX -0.00044 0.00024 0.00049 0.00017 -0.00026 170 4YY 0.00000 0.00044 0.00070 0.00006 0.00044 171 4ZZ 0.00026 0.00024 -0.00021 -0.00028 0.00154 172 4XY -0.00007 -0.00004 -0.00012 0.00012 -0.00072 173 4XZ -0.00009 -0.00004 -0.00002 -0.00010 -0.00018 174 4YZ 0.00024 0.00004 0.00021 -0.00004 -0.00070 175 23 O 1S 0.00397 -0.00134 0.00092 0.00024 -0.00018 176 2S -0.00811 0.00148 -0.00297 -0.00029 0.00076 177 2PX -0.04265 0.00818 0.01341 -0.00098 0.00234 178 2PY 0.00304 -0.00157 -0.00309 0.00068 -0.00094 179 2PZ -0.01516 -0.00317 0.01847 -0.00118 0.00335 180 3S -0.02633 0.01341 0.00221 -0.00210 0.00117 181 3PX -0.03412 0.00884 0.01279 -0.00074 0.00243 182 3PY 0.00305 -0.00220 -0.00301 0.00158 -0.00102 183 3PZ -0.01384 -0.00330 0.01266 -0.00181 0.00344 184 4XX 0.00120 -0.00060 -0.00021 0.00027 0.00021 185 4YY 0.00047 -0.00065 -0.00028 -0.00001 0.00026 186 4ZZ 0.00063 -0.00069 -0.00009 0.00019 0.00019 187 4XY 0.00194 -0.00052 -0.00043 -0.00003 0.00011 188 4XZ 0.00013 -0.00005 -0.00015 0.00002 0.00007 189 4YZ 0.00024 0.00020 -0.00068 0.00014 -0.00003 71 72 73 74 75 71 2PX 0.33893 72 2PY 0.00068 0.42653 73 2PZ -0.00558 -0.00608 0.40320 74 3S 0.00902 -0.01897 0.01574 0.26067 75 3PX 0.23322 -0.00086 0.00787 0.00486 0.16356 76 3PY -0.00149 0.13636 0.01476 -0.01440 -0.00118 77 3PZ 0.00387 0.00571 0.13040 -0.00227 0.00763 78 4XX -0.00023 -0.00029 -0.00048 -0.01175 -0.00028 79 4YY -0.00038 0.01147 0.00423 -0.00237 -0.00013 80 4ZZ -0.00024 -0.01819 -0.00027 0.00248 0.00008 81 4XY 0.01311 -0.00030 0.00209 0.00044 0.00945 82 4XZ -0.00130 0.00150 -0.00021 -0.00139 -0.00023 83 4YZ 0.00221 0.00387 -0.01727 -0.00691 0.00093 84 10 H 1S -0.01627 -0.15013 0.21548 0.11618 -0.00416 85 2S -0.01454 -0.12933 0.19512 0.04691 -0.00343 86 11 C 1S -0.00061 -0.08550 -0.00145 -0.00175 0.00020 87 2S 0.00006 0.17123 0.00872 0.02836 0.00002 88 2PX 0.31742 -0.00090 0.01915 0.00477 0.22239 89 2PY 0.00090 -0.31408 -0.01012 -0.13075 0.00165 90 2PZ 0.01915 0.01013 0.02816 -0.01583 0.01236 91 3S 0.00477 0.13075 -0.01584 -0.01842 0.00401 92 3PX 0.22239 -0.00165 0.01236 0.00401 0.15694 93 3PY 0.00225 -0.08874 0.00203 -0.02129 0.00236 94 3PZ 0.01357 0.01895 0.02767 -0.00690 0.00922 95 4XX -0.00063 -0.00696 0.00126 -0.00296 -0.00044 96 4YY 0.00004 0.00498 -0.00086 0.01002 -0.00002 97 4ZZ -0.00006 -0.01234 0.00024 -0.00807 0.00001 98 4XY -0.01478 -0.00002 -0.00001 -0.00037 -0.01027 99 4XZ 0.00088 0.00047 0.00004 0.00083 0.00097 100 4YZ -0.00011 0.00090 -0.01454 -0.00309 -0.00059 101 12 H 1S 0.00052 -0.04248 -0.02043 -0.04548 -0.00099 102 2S 0.00206 -0.07995 -0.05375 -0.04182 -0.00080 103 13 H 1S 0.00115 0.02967 -0.00131 0.05161 0.00096 104 2S 0.00013 0.05410 -0.01045 0.04664 0.00008 105 14 H 1S -0.00138 0.03348 0.02121 -0.06012 -0.00120 106 2S -0.00492 0.06096 0.03591 -0.05736 -0.00374 107 15 C 1S -0.01256 0.00135 -0.00608 0.00499 -0.00939 108 2S 0.03328 -0.00431 0.01003 -0.01767 0.02431 109 2PX 0.03936 -0.01028 0.00712 -0.02655 0.03207 110 2PY 0.01006 -0.01020 -0.01867 0.02714 0.01120 111 2PZ 0.04478 -0.01078 0.00947 -0.02455 0.03724 112 3S 0.05050 -0.00343 0.03971 -0.03953 0.03714 113 3PX 0.02638 -0.01530 -0.00061 -0.01517 0.02020 114 3PY 0.01784 -0.00473 -0.01560 0.02152 0.01502 115 3PZ 0.01331 0.00000 0.01248 -0.00743 0.01283 116 4XX 0.00100 -0.00115 -0.00012 -0.00043 0.00035 117 4YY 0.00223 0.00162 0.00104 0.00096 0.00165 118 4ZZ -0.00412 -0.00124 -0.00123 0.00130 -0.00284 119 4XY 0.00104 0.00049 -0.00054 0.00085 0.00054 120 4XZ 0.00037 -0.00147 0.00015 -0.00141 0.00040 121 4YZ 0.00176 -0.00042 -0.00068 0.00120 0.00103 122 16 H 1S -0.01887 0.00004 -0.00311 0.00980 -0.01375 123 2S -0.04360 0.00052 -0.00059 0.01218 -0.02985 124 17 C 1S -0.00428 -0.00185 -0.00797 0.00420 -0.00669 125 2S 0.01293 0.00499 0.02608 -0.00214 0.01685 126 2PX 0.00359 0.00481 0.03112 -0.01423 0.01417 127 2PY 0.00079 0.00431 -0.00079 -0.01736 -0.00582 128 2PZ -0.00310 0.00996 0.03379 -0.03857 0.01077 129 3S 0.03941 0.00155 0.02608 0.01763 0.03566 130 3PX 0.01669 -0.00537 0.04007 0.00673 0.01395 131 3PY -0.01129 -0.00060 -0.01843 0.00745 -0.01113 132 3PZ -0.00045 0.00694 0.00494 -0.01067 0.00405 133 4XX 0.00152 0.00038 0.00357 -0.00331 0.00154 134 4YY 0.00263 0.00166 0.00339 -0.00330 0.00156 135 4ZZ -0.00322 -0.00375 -0.00911 0.00672 -0.00305 136 4XY 0.00129 -0.00140 -0.00224 -0.00007 0.00051 137 4XZ -0.00184 -0.00197 -0.00397 -0.00253 -0.00017 138 4YZ 0.00088 -0.00066 -0.00117 0.00137 0.00063 139 18 H 1S 0.00179 -0.01302 -0.02934 0.03764 -0.00326 140 2S -0.01573 -0.01941 -0.06159 0.04494 -0.01889 141 19 C 1S -0.00580 0.00115 0.00047 -0.00036 -0.00432 142 2S 0.01630 -0.00327 -0.00167 0.00565 0.01183 143 2PX 0.00836 -0.00350 -0.00358 0.00911 0.00687 144 2PY 0.00268 0.00048 0.00200 -0.01585 0.00280 145 2PZ 0.02286 -0.00051 0.00036 -0.01207 0.01490 146 3S 0.02810 -0.00084 -0.00452 0.00573 0.02163 147 3PX -0.02596 0.00127 -0.00195 0.00636 -0.01844 148 3PY 0.00097 0.00135 0.00242 -0.00913 0.00213 149 3PZ 0.03105 0.00265 -0.00123 0.00145 0.01905 150 4XX -0.00205 0.00048 0.00030 0.00156 -0.00185 151 4YY -0.00061 -0.00003 -0.00041 0.00068 -0.00069 152 4ZZ 0.00086 -0.00029 -0.00030 -0.00247 0.00126 153 4XY -0.00048 -0.00006 -0.00031 -0.00267 0.00021 154 4XZ -0.00167 0.00003 -0.00031 0.00016 -0.00130 155 4YZ -0.00078 0.00000 0.00009 -0.00201 0.00027 156 20 H 1S 0.01136 -0.00175 -0.00004 -0.01060 0.00959 157 2S -0.03075 -0.00569 0.00382 -0.02069 -0.01764 158 21 H 1S -0.00826 0.00187 0.00170 0.00369 -0.00759 159 2S -0.02955 0.00480 0.00133 0.00828 -0.02479 160 22 O 1S -0.00323 -0.00089 -0.00292 0.00579 -0.00077 161 2S 0.00694 0.00376 0.00310 -0.01165 0.00195 162 2PX 0.01839 0.00376 0.01363 0.03180 0.00251 163 2PY 0.00157 -0.00301 0.00365 0.01623 0.00769 164 2PZ 0.01340 0.00253 -0.00007 0.07662 -0.01224 165 3S 0.02130 -0.00279 0.02804 -0.02221 0.00885 166 3PX 0.01259 -0.00043 0.01409 0.02774 0.00002 167 3PY 0.01084 -0.00268 0.00844 0.00759 0.01233 168 3PZ 0.00764 0.00196 -0.00281 0.05489 -0.01094 169 4XX -0.00028 0.00086 0.00011 0.00055 0.00004 170 4YY 0.00125 0.00082 -0.00064 0.00064 0.00133 171 4ZZ -0.00130 0.00001 -0.00294 0.00131 -0.00107 172 4XY 0.00051 0.00031 0.00098 0.00107 -0.00002 173 4XZ -0.00161 0.00001 0.00032 0.00079 -0.00122 174 4YZ 0.00103 -0.00002 0.00003 0.00291 0.00002 175 23 O 1S -0.00130 0.00036 0.00030 -0.00246 -0.00015 176 2S 0.00171 0.00155 -0.00068 0.00761 -0.00039 177 2PX -0.00016 -0.00203 -0.00244 -0.00005 0.00202 178 2PY -0.00632 0.00419 0.00427 -0.00388 -0.00303 179 2PZ 0.00138 -0.00048 0.00065 -0.02022 0.00595 180 3S 0.01484 -0.01054 -0.00592 0.00431 0.00551 181 3PX -0.00159 -0.00469 -0.00463 -0.00446 0.00061 182 3PY -0.01508 0.00497 0.00308 -0.00480 -0.00896 183 3PZ -0.00444 0.00085 -0.00037 -0.01085 -0.00018 184 4XX 0.00073 0.00051 -0.00009 0.00019 0.00072 185 4YY 0.00117 0.00096 0.00009 0.00097 0.00083 186 4ZZ -0.00245 0.00099 -0.00035 0.00003 -0.00151 187 4XY 0.00008 -0.00006 -0.00021 0.00083 0.00009 188 4XZ -0.00087 -0.00014 -0.00010 -0.00044 -0.00044 189 4YZ -0.00065 0.00024 0.00011 0.00054 -0.00067 76 77 78 79 80 76 3PY 0.05538 77 3PZ 0.00568 0.05078 78 4XX 0.00111 -0.00055 0.00091 79 4YY 0.00291 0.00136 0.00013 0.00087 80 4ZZ -0.00491 0.00004 0.00008 -0.00052 0.00126 81 4XY -0.00017 0.00105 -0.00005 0.00000 0.00002 82 4XZ 0.00039 0.00007 0.00003 0.00006 -0.00006 83 4YZ 0.00034 -0.00474 0.00031 0.00003 -0.00021 84 10 H 1S -0.04551 0.06871 -0.00591 -0.00228 0.00728 85 2S -0.02993 0.05809 -0.00212 -0.00188 0.00645 86 11 C 1S -0.01281 -0.00142 0.00243 -0.00592 0.00371 87 2S 0.04311 -0.00152 -0.00494 0.01068 -0.00824 88 2PX -0.00225 0.01357 -0.00063 0.00004 -0.00006 89 2PY -0.08874 -0.01895 0.00696 -0.00498 0.01234 90 2PZ -0.00202 0.02767 0.00126 -0.00086 0.00023 91 3S 0.02129 -0.00690 -0.00296 0.01002 -0.00807 92 3PX -0.00236 0.00922 -0.00044 -0.00002 0.00001 93 3PY -0.01728 -0.00681 0.00152 -0.00168 0.00440 94 3PZ 0.00681 0.01516 0.00051 0.00026 -0.00021 95 4XX -0.00152 0.00051 0.00032 -0.00043 0.00033 96 4YY 0.00168 0.00026 -0.00043 -0.00008 -0.00009 97 4ZZ -0.00440 -0.00021 0.00033 -0.00009 0.00046 98 4XY 0.00010 -0.00024 0.00001 0.00001 0.00001 99 4XZ 0.00026 -0.00005 -0.00001 -0.00003 0.00000 100 4YZ -0.00132 -0.00400 0.00005 -0.00006 -0.00001 101 12 H 1S -0.02115 -0.00327 0.00113 0.00142 0.00146 102 2S -0.03565 -0.01227 0.00162 -0.00156 0.00314 103 13 H 1S 0.03057 0.00028 -0.00014 -0.00110 -0.00086 104 2S 0.03876 0.00015 -0.00033 -0.00096 -0.00132 105 14 H 1S -0.00075 0.01703 0.00027 0.00674 -0.00368 106 2S 0.00577 0.02143 0.00059 0.00694 -0.00599 107 15 C 1S 0.00087 -0.00405 -0.00014 -0.00003 0.00025 108 2S -0.00734 0.00993 0.00049 0.00027 -0.00032 109 2PX -0.01496 0.01446 0.00028 0.00000 0.00030 110 2PY -0.00610 -0.01579 -0.00071 -0.00148 0.00186 111 2PZ -0.02032 0.00886 0.00044 -0.00029 0.00053 112 3S -0.01286 0.02226 0.00095 0.00178 -0.00161 113 3PX -0.01249 0.00573 0.00016 -0.00038 0.00038 114 3PY 0.00103 -0.00968 -0.00041 -0.00148 0.00157 115 3PZ -0.00511 0.00441 0.00021 -0.00004 0.00015 116 4XX -0.00153 -0.00005 0.00001 -0.00007 0.00007 117 4YY 0.00173 0.00082 0.00003 -0.00003 -0.00003 118 4ZZ 0.00003 -0.00154 -0.00007 0.00007 0.00001 119 4XY -0.00024 0.00003 0.00003 0.00004 -0.00015 120 4XZ -0.00081 0.00046 0.00002 0.00005 0.00003 121 4YZ -0.00087 -0.00065 0.00000 0.00005 -0.00013 122 16 H 1S 0.00786 -0.00473 -0.00028 0.00000 0.00032 123 2S 0.01087 -0.00746 -0.00043 0.00000 0.00065 124 17 C 1S -0.00074 -0.00501 -0.00054 0.00009 -0.00136 125 2S 0.00961 0.00881 0.00047 -0.00085 0.00198 126 2PX 0.01341 0.01689 -0.00059 -0.00184 0.00476 127 2PY 0.00545 0.01138 0.00054 0.00086 -0.00196 128 2PZ 0.02928 0.02890 0.00039 -0.00209 0.00457 129 3S 0.01619 0.00621 0.00056 -0.00199 0.00209 130 3PX 0.00712 0.00711 0.00023 -0.00091 0.00155 131 3PY 0.00505 -0.00457 0.00002 -0.00030 -0.00032 132 3PZ 0.01098 0.00585 0.00021 -0.00097 0.00129 133 4XX 0.00156 0.00261 0.00005 -0.00007 0.00034 134 4YY -0.00016 0.00202 0.00007 0.00029 -0.00032 135 4ZZ -0.00258 -0.00522 -0.00015 -0.00015 -0.00004 136 4XY -0.00109 -0.00025 0.00002 -0.00015 -0.00006 137 4XZ -0.00058 0.00068 -0.00013 -0.00014 0.00047 138 4YZ -0.00125 -0.00094 -0.00001 -0.00006 0.00000 139 18 H 1S -0.01886 -0.02642 -0.00041 0.00005 -0.00124 140 2S -0.02420 -0.03924 -0.00070 -0.00037 -0.00161 141 19 C 1S -0.00033 0.00069 -0.00030 0.00004 -0.00009 142 2S -0.00023 -0.00397 0.00018 -0.00030 0.00023 143 2PX -0.00261 -0.00511 0.00033 -0.00025 0.00028 144 2PY -0.00400 0.00944 0.00004 -0.00022 -0.00007 145 2PZ 0.00048 0.00627 0.00132 -0.00030 -0.00063 146 3S -0.00049 -0.00376 0.00010 -0.00024 0.00031 147 3PX -0.00008 -0.00439 0.00012 -0.00008 -0.00011 148 3PY 0.00110 0.00507 0.00009 0.00012 0.00009 149 3PZ 0.00154 -0.00133 0.00051 -0.00014 -0.00076 150 4XX 0.00045 -0.00104 0.00000 -0.00001 -0.00007 151 4YY -0.00010 -0.00043 -0.00006 0.00000 -0.00006 152 4ZZ -0.00028 0.00148 0.00005 0.00002 0.00011 153 4XY -0.00093 0.00116 -0.00004 0.00000 0.00006 154 4XZ 0.00003 -0.00019 -0.00001 -0.00001 -0.00003 155 4YZ -0.00002 0.00097 -0.00003 0.00006 0.00010 156 20 H 1S -0.00053 0.00619 0.00080 -0.00016 0.00014 157 2S -0.00223 0.01228 0.00065 -0.00002 0.00079 158 21 H 1S 0.00225 -0.00292 -0.00023 0.00001 -0.00027 159 2S 0.00351 -0.00649 -0.00014 0.00002 -0.00078 160 22 O 1S -0.00004 -0.00463 -0.00009 0.00021 0.00043 161 2S 0.00050 0.00868 0.00024 -0.00033 -0.00091 162 2PX 0.01090 -0.01572 0.00147 -0.00080 -0.00178 163 2PY 0.00752 -0.00938 0.00000 0.00077 0.00134 164 2PZ 0.01212 -0.04213 0.00063 -0.00133 -0.00292 165 3S 0.00030 0.01985 0.00051 -0.00036 -0.00093 166 3PX 0.00687 -0.01296 0.00097 -0.00054 -0.00122 167 3PY 0.00502 -0.00352 0.00007 0.00056 0.00101 168 3PZ 0.00718 -0.03090 0.00044 -0.00075 -0.00251 169 4XX 0.00064 -0.00023 0.00000 -0.00006 0.00004 170 4YY 0.00045 -0.00049 -0.00003 0.00009 0.00004 171 4ZZ -0.00070 -0.00121 -0.00005 0.00000 -0.00006 172 4XY 0.00080 -0.00037 0.00009 -0.00001 -0.00007 173 4XZ 0.00053 -0.00029 -0.00001 -0.00004 0.00003 174 4YZ 0.00047 -0.00161 0.00004 -0.00008 -0.00007 175 23 O 1S -0.00027 0.00227 0.00012 -0.00001 0.00001 176 2S 0.00152 -0.00598 -0.00049 -0.00006 -0.00013 177 2PX -0.00545 -0.00529 0.00004 -0.00053 0.00058 178 2PY 0.01018 0.00195 0.00004 0.00087 -0.00044 179 2PZ -0.00627 0.00579 -0.00020 0.00023 -0.00046 180 3S -0.00315 -0.00605 -0.00042 -0.00033 -0.00014 181 3PX -0.00541 -0.00219 -0.00002 -0.00044 0.00060 182 3PY 0.00758 0.00172 0.00001 0.00080 -0.00041 183 3PZ -0.00285 0.00238 -0.00024 0.00024 -0.00039 184 4XX -0.00011 -0.00021 -0.00002 -0.00001 0.00000 185 4YY 0.00006 -0.00014 -0.00002 -0.00002 0.00000 186 4ZZ 0.00062 0.00001 -0.00001 0.00003 -0.00001 187 4XY 0.00032 -0.00022 -0.00003 -0.00001 0.00002 188 4XZ -0.00041 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00040 -0.00004 0.00000 0.00003 -0.00001 81 82 83 84 85 81 4XY 0.00068 82 4XZ 0.00012 0.00030 83 4YZ -0.00006 0.00005 0.00167 84 10 H 1S 0.00092 -0.00111 -0.01425 0.21556 85 2S 0.00082 -0.00077 -0.01328 0.16947 0.15352 86 11 C 1S 0.00001 -0.00016 -0.00030 0.01298 0.01528 87 2S -0.00007 0.00033 -0.00014 -0.02619 -0.02532 88 2PX 0.01478 0.00088 0.00011 0.00052 0.00206 89 2PY -0.00002 -0.00047 0.00090 0.04248 0.07995 90 2PZ 0.00001 0.00004 0.01454 -0.02043 -0.05375 91 3S 0.00037 0.00083 0.00309 -0.04548 -0.04182 92 3PX 0.01027 0.00097 0.00059 -0.00099 -0.00080 93 3PY 0.00010 -0.00026 -0.00132 0.02115 0.03565 94 3PZ 0.00024 -0.00005 0.00400 -0.00328 -0.01227 95 4XX -0.00001 -0.00001 -0.00005 0.00113 0.00162 96 4YY -0.00001 -0.00003 0.00006 0.00142 -0.00156 97 4ZZ -0.00001 0.00000 0.00001 0.00146 0.00314 98 4XY -0.00055 0.00005 -0.00013 0.00069 0.00068 99 4XZ -0.00005 0.00003 -0.00001 -0.00006 -0.00012 100 4YZ -0.00013 0.00001 0.00128 -0.00932 -0.00963 101 12 H 1S -0.00069 -0.00006 0.00932 -0.02176 -0.02617 102 2S -0.00068 -0.00012 0.00963 -0.02617 -0.03360 103 13 H 1S -0.00012 0.00003 0.00192 -0.00996 -0.01776 104 2S -0.00031 -0.00005 0.00247 -0.02070 -0.02685 105 14 H 1S -0.00025 0.00042 0.00567 -0.02040 -0.02383 106 2S -0.00019 0.00060 0.00337 -0.02086 -0.02463 107 15 C 1S -0.00009 -0.00018 -0.00008 -0.00034 0.00065 108 2S 0.00039 0.00009 0.00090 -0.00055 -0.00454 109 2PX 0.00029 0.00052 0.00091 0.00035 -0.00649 110 2PY 0.00094 -0.00018 0.00031 -0.00023 0.00180 111 2PZ -0.00011 0.00055 0.00121 0.00012 -0.00730 112 3S 0.00163 0.00082 0.00060 0.00693 0.00183 113 3PX 0.00088 0.00032 0.00161 -0.00088 -0.00668 114 3PY 0.00092 0.00007 0.00072 -0.00280 -0.00222 115 3PZ 0.00011 0.00067 -0.00028 0.00380 0.00231 116 4XX 0.00008 -0.00002 0.00014 -0.00005 -0.00052 117 4YY 0.00009 0.00006 0.00012 -0.00032 -0.00062 118 4ZZ -0.00012 -0.00006 -0.00032 0.00084 0.00182 119 4XY -0.00010 -0.00008 0.00018 -0.00083 -0.00166 120 4XZ -0.00010 0.00001 -0.00016 0.00053 0.00080 121 4YZ -0.00008 -0.00014 0.00014 -0.00055 -0.00136 122 16 H 1S 0.00035 -0.00003 -0.00127 0.00356 0.00980 123 2S -0.00029 0.00027 -0.00287 0.00898 0.01946 124 17 C 1S -0.00107 -0.00100 0.00012 -0.00266 -0.00384 125 2S 0.00213 0.00273 -0.00082 0.00913 0.01407 126 2PX 0.00317 0.00373 -0.00181 0.01674 0.02716 127 2PY -0.00182 -0.00115 0.00079 -0.00632 -0.01238 128 2PZ 0.00345 0.00555 -0.00126 0.01336 0.02999 129 3S 0.00284 0.00253 -0.00018 0.00905 0.01223 130 3PX 0.00166 0.00116 -0.00225 0.02052 0.02636 131 3PY -0.00141 -0.00065 0.00120 -0.00884 -0.01177 132 3PZ 0.00113 0.00223 0.00021 -0.00150 0.00445 133 4XX 0.00003 -0.00014 -0.00019 0.00189 0.00300 134 4YY 0.00005 -0.00003 0.00007 -0.00002 -0.00056 135 4ZZ -0.00018 -0.00008 0.00028 -0.00225 -0.00329 136 4XY -0.00008 -0.00014 -0.00003 -0.00047 -0.00092 137 4XZ 0.00008 0.00019 0.00013 -0.00043 -0.00033 138 4YZ -0.00011 -0.00013 -0.00004 -0.00013 -0.00060 139 18 H 1S -0.00109 -0.00176 0.00093 -0.00846 -0.01633 140 2S -0.00238 -0.00209 0.00224 -0.02087 -0.03090 141 19 C 1S -0.00027 -0.00017 0.00002 0.00033 -0.00065 142 2S 0.00081 0.00035 0.00005 -0.00073 0.00149 143 2PX 0.00045 0.00037 0.00001 -0.00105 0.00152 144 2PY -0.00019 -0.00044 -0.00023 0.00131 -0.00094 145 2PZ 0.00070 -0.00026 0.00008 -0.00356 -0.00032 146 3S 0.00143 0.00050 0.00003 -0.00250 -0.00019 147 3PX -0.00106 -0.00002 -0.00010 -0.00031 0.00030 148 3PY -0.00008 -0.00016 -0.00018 0.00091 0.00138 149 3PZ 0.00115 -0.00027 0.00023 -0.00436 -0.00292 150 4XX -0.00009 -0.00002 0.00002 0.00001 -0.00008 151 4YY -0.00002 0.00001 0.00000 -0.00016 -0.00037 152 4ZZ 0.00003 0.00002 -0.00003 0.00005 0.00031 153 4XY 0.00005 0.00001 0.00002 0.00005 -0.00036 154 4XZ -0.00007 -0.00001 -0.00001 -0.00002 -0.00012 155 4YZ 0.00006 0.00006 -0.00001 0.00031 0.00027 156 20 H 1S 0.00038 0.00009 -0.00006 -0.00087 0.00183 157 2S -0.00141 0.00009 -0.00035 0.00444 0.00585 158 21 H 1S -0.00036 -0.00019 0.00005 0.00047 -0.00066 159 2S -0.00136 -0.00052 0.00006 -0.00043 -0.00196 160 22 O 1S 0.00005 0.00024 0.00018 -0.00056 -0.00002 161 2S -0.00008 -0.00044 -0.00024 -0.00061 -0.00149 162 2PX -0.00039 -0.00086 -0.00029 -0.00039 0.00553 163 2PY 0.00048 0.00083 -0.00017 0.00419 0.00997 164 2PZ -0.00020 -0.00012 0.00054 -0.00892 -0.00393 165 3S 0.00022 -0.00141 -0.00173 0.01228 0.01188 166 3PX -0.00039 -0.00090 -0.00064 0.00312 0.00743 167 3PY 0.00082 0.00051 -0.00033 0.00536 0.00978 168 3PZ -0.00050 -0.00048 0.00056 -0.00782 -0.00568 169 4XX 0.00009 0.00016 0.00000 -0.00016 0.00012 170 4YY 0.00005 0.00004 0.00007 -0.00049 -0.00030 171 4ZZ -0.00012 -0.00007 0.00010 -0.00109 -0.00146 172 4XY -0.00004 -0.00002 -0.00002 0.00006 0.00033 173 4XZ -0.00001 0.00008 -0.00002 0.00025 0.00046 174 4YZ 0.00003 0.00002 0.00000 -0.00025 0.00014 175 23 O 1S -0.00020 0.00007 -0.00015 0.00014 -0.00013 176 2S 0.00045 -0.00003 0.00021 -0.00045 0.00067 177 2PX 0.00119 0.00004 0.00072 -0.00028 -0.00151 178 2PY -0.00008 0.00005 -0.00017 0.00076 0.00292 179 2PZ 0.00096 0.00008 0.00037 0.00062 -0.00504 180 3S 0.00089 -0.00047 0.00138 -0.00229 -0.00447 181 3PX 0.00082 -0.00007 0.00073 -0.00053 -0.00230 182 3PY -0.00047 0.00016 -0.00032 0.00046 0.00240 183 3PZ 0.00059 -0.00002 0.00021 0.00042 -0.00329 184 4XX 0.00001 0.00002 0.00001 -0.00016 -0.00024 185 4YY 0.00006 0.00004 -0.00003 -0.00014 -0.00013 186 4ZZ -0.00004 0.00004 -0.00012 0.00000 0.00041 187 4XY -0.00001 0.00001 -0.00005 0.00013 0.00029 188 4XZ -0.00007 0.00000 0.00002 -0.00004 -0.00027 189 4YZ -0.00007 -0.00002 -0.00001 -0.00004 0.00006 86 87 88 89 90 86 11 C 1S 2.05401 87 2S -0.06265 0.32541 88 2PX -0.00034 -0.00015 0.33893 89 2PY 0.00293 -0.00477 -0.00068 0.42653 90 2PZ -0.00321 -0.00266 -0.00558 0.00608 0.40320 91 3S -0.16916 0.26089 0.00903 0.01897 0.01574 92 3PX -0.00017 -0.00006 0.23322 0.00086 0.00787 93 3PY -0.00404 0.02293 0.00149 0.13636 -0.01476 94 3PZ 0.00135 0.00882 0.00387 -0.00571 0.13041 95 4XX -0.01087 -0.01584 -0.00023 0.00029 -0.00048 96 4YY -0.01749 -0.00159 -0.00038 -0.01147 0.00423 97 4ZZ -0.01883 0.00061 -0.00024 0.01819 -0.00027 98 4XY 0.00014 -0.00027 -0.01311 -0.00030 -0.00209 99 4XZ 0.00057 -0.00126 -0.00130 -0.00150 -0.00021 100 4YZ -0.00261 0.00502 -0.00221 0.00387 0.01727 101 12 H 1S -0.06212 0.11653 -0.01627 0.15013 0.21548 102 2S -0.01589 0.03021 -0.01454 0.12933 0.19511 103 13 H 1S 0.00923 -0.01872 -0.00138 -0.03348 0.02121 104 2S 0.00950 -0.01897 -0.00492 -0.06096 0.03591 105 14 H 1S -0.00771 0.01679 0.00115 -0.02967 -0.00131 106 2S -0.00989 0.02201 0.00013 -0.05410 -0.01045 107 15 C 1S -0.00271 0.00418 -0.00428 0.00185 -0.00797 108 2S 0.00444 -0.01394 0.01293 -0.00499 0.02608 109 2PX 0.00716 -0.01632 0.00359 -0.00481 0.03112 110 2PY 0.00043 -0.00374 -0.00079 0.00431 0.00079 111 2PZ 0.01026 -0.02620 -0.00310 -0.00996 0.03379 112 3S 0.01131 -0.00891 0.03941 -0.00155 0.02608 113 3PX 0.00526 -0.01571 0.01669 0.00537 0.04007 114 3PY 0.00139 -0.00780 0.01129 -0.00060 0.01843 115 3PZ 0.00932 -0.00988 -0.00045 -0.00694 0.00494 116 4XX 0.00065 -0.00156 0.00152 -0.00038 0.00357 117 4YY 0.00022 -0.00110 0.00263 -0.00166 0.00339 118 4ZZ -0.00226 0.00383 -0.00322 0.00375 -0.00911 119 4XY 0.00028 -0.00078 -0.00129 -0.00140 0.00224 120 4XZ -0.00037 0.00133 -0.00184 0.00197 -0.00397 121 4YZ 0.00029 -0.00089 -0.00088 -0.00066 0.00117 122 16 H 1S -0.00726 0.01532 0.00179 0.01302 -0.02934 123 2S -0.00994 0.02389 -0.01573 0.01941 -0.06159 124 17 C 1S -0.00181 0.00395 -0.01256 -0.00135 -0.00608 125 2S 0.00385 -0.00561 0.03328 0.00431 0.01003 126 2PX 0.00327 -0.00476 0.03936 0.01028 0.00712 127 2PY 0.00412 -0.00771 -0.01006 -0.01020 0.01867 128 2PZ 0.00384 -0.00585 0.04478 0.01078 0.00947 129 3S 0.00580 -0.01863 0.05050 0.00343 0.03971 130 3PX 0.00213 -0.00191 0.02638 0.01530 -0.00061 131 3PY 0.00253 -0.00779 -0.01784 -0.00473 0.01560 132 3PZ -0.00003 -0.00453 0.01331 0.00000 0.01248 133 4XX 0.00015 -0.00005 0.00100 0.00115 -0.00012 134 4YY -0.00014 0.00030 0.00223 -0.00162 0.00104 135 4ZZ -0.00007 -0.00003 -0.00412 0.00124 -0.00123 136 4XY 0.00029 -0.00071 -0.00104 0.00049 0.00054 137 4XZ 0.00043 -0.00083 0.00037 0.00147 0.00015 138 4YZ 0.00010 -0.00071 -0.00176 -0.00042 0.00068 139 18 H 1S -0.00069 -0.00036 -0.01887 -0.00004 -0.00311 140 2S -0.00107 -0.00211 -0.04360 -0.00052 -0.00059 141 19 C 1S -0.00042 0.00109 -0.00580 -0.00115 0.00047 142 2S 0.00047 -0.00270 0.01630 0.00327 -0.00167 143 2PX 0.00010 -0.00213 0.00836 0.00350 -0.00358 144 2PY -0.00028 -0.00094 -0.00268 0.00048 -0.00200 145 2PZ 0.00265 -0.00612 0.02286 0.00051 0.00036 146 3S 0.00157 -0.00091 0.02810 0.00084 -0.00452 147 3PX 0.00163 0.00022 -0.02596 -0.00127 -0.00195 148 3PY -0.00084 0.00119 -0.00097 0.00135 -0.00242 149 3PZ 0.00050 -0.00288 0.03105 -0.00265 -0.00123 150 4XX -0.00038 0.00005 -0.00205 -0.00048 0.00030 151 4YY -0.00013 0.00015 -0.00061 0.00003 -0.00041 152 4ZZ 0.00022 0.00004 0.00086 0.00029 -0.00030 153 4XY 0.00003 -0.00048 0.00048 -0.00006 0.00031 154 4XZ -0.00031 0.00023 -0.00167 -0.00003 -0.00031 155 4YZ -0.00007 -0.00031 0.00078 0.00000 -0.00009 156 20 H 1S 0.00144 -0.00316 0.01136 0.00175 -0.00004 157 2S 0.00320 -0.00227 -0.03075 0.00569 0.00382 158 21 H 1S -0.00061 0.00071 -0.00826 -0.00187 0.00170 159 2S -0.00049 0.00079 -0.02955 -0.00480 0.00133 160 22 O 1S 0.00024 -0.00018 -0.00130 -0.00036 0.00030 161 2S -0.00029 0.00076 0.00171 -0.00155 -0.00068 162 2PX -0.00098 0.00235 -0.00016 0.00203 -0.00244 163 2PY -0.00068 0.00094 0.00632 0.00419 -0.00427 164 2PZ -0.00118 0.00335 0.00138 0.00048 0.00065 165 3S -0.00210 0.00117 0.01484 0.01054 -0.00592 166 3PX -0.00074 0.00243 -0.00159 0.00469 -0.00463 167 3PY -0.00158 0.00102 0.01508 0.00497 -0.00308 168 3PZ -0.00181 0.00344 -0.00444 -0.00085 -0.00037 169 4XX 0.00027 0.00021 0.00073 -0.00051 -0.00009 170 4YY -0.00001 0.00026 0.00117 -0.00096 0.00009 171 4ZZ 0.00019 0.00019 -0.00245 -0.00099 -0.00035 172 4XY 0.00003 -0.00011 -0.00008 -0.00006 0.00021 173 4XZ 0.00002 0.00007 -0.00087 0.00014 -0.00010 174 4YZ -0.00014 0.00003 0.00065 0.00024 -0.00011 175 23 O 1S -0.00049 0.00173 -0.00323 0.00089 -0.00292 176 2S 0.00147 -0.00255 0.00694 -0.00376 0.00310 177 2PX 0.00258 -0.01443 0.01839 -0.00376 0.01363 178 2PY -0.00115 0.00213 -0.00157 -0.00301 -0.00365 179 2PZ -0.00136 -0.01335 0.01340 -0.00253 -0.00007 180 3S -0.00028 -0.01124 0.02130 0.00279 0.02804 181 3PX 0.00078 -0.01128 0.01259 0.00043 0.01409 182 3PY -0.00085 0.00369 -0.01084 -0.00268 -0.00844 183 3PZ -0.00190 -0.00751 0.00764 -0.00196 -0.00281 184 4XX 0.00017 -0.00026 -0.00028 -0.00086 0.00011 185 4YY 0.00006 0.00044 0.00125 -0.00082 -0.00063 186 4ZZ -0.00028 0.00154 -0.00130 -0.00001 -0.00294 187 4XY -0.00012 0.00072 -0.00051 0.00031 -0.00098 188 4XZ -0.00010 -0.00018 -0.00161 -0.00001 0.00032 189 4YZ 0.00004 0.00070 -0.00103 -0.00002 -0.00003 91 92 93 94 95 91 3S 0.26067 92 3PX 0.00487 0.16356 93 3PY 0.01440 0.00118 0.05538 94 3PZ -0.00227 0.00763 -0.00568 0.05079 95 4XX -0.01175 -0.00028 -0.00111 -0.00055 0.00091 96 4YY -0.00237 -0.00013 -0.00291 0.00136 0.00013 97 4ZZ 0.00248 0.00008 0.00491 0.00004 0.00008 98 4XY -0.00044 -0.00945 -0.00017 -0.00105 0.00005 99 4XZ -0.00139 -0.00023 -0.00039 0.00007 0.00003 100 4YZ 0.00691 -0.00093 0.00034 0.00474 -0.00031 101 12 H 1S 0.11618 -0.00416 0.04551 0.06871 -0.00591 102 2S 0.04691 -0.00343 0.02993 0.05809 -0.00212 103 13 H 1S -0.06012 -0.00120 0.00075 0.01703 0.00027 104 2S -0.05736 -0.00374 -0.00577 0.02143 0.00059 105 14 H 1S 0.05161 0.00096 -0.03057 0.00028 -0.00014 106 2S 0.04664 0.00008 -0.03876 0.00015 -0.00033 107 15 C 1S 0.00420 -0.00669 0.00074 -0.00501 -0.00054 108 2S -0.00214 0.01685 -0.00961 0.00881 0.00047 109 2PX -0.01423 0.01417 -0.01341 0.01689 -0.00059 110 2PY 0.01736 0.00582 0.00545 -0.01138 -0.00054 111 2PZ -0.03858 0.01077 -0.02928 0.02890 0.00039 112 3S 0.01763 0.03566 -0.01619 0.00621 0.00056 113 3PX 0.00673 0.01395 -0.00712 0.00711 0.00023 114 3PY -0.00745 0.01113 0.00505 0.00457 -0.00002 115 3PZ -0.01067 0.00405 -0.01098 0.00585 0.00021 116 4XX -0.00331 0.00154 -0.00156 0.00261 0.00005 117 4YY -0.00330 0.00156 0.00016 0.00202 0.00007 118 4ZZ 0.00672 -0.00305 0.00258 -0.00522 -0.00015 119 4XY 0.00007 -0.00051 -0.00109 0.00025 -0.00002 120 4XZ -0.00253 -0.00017 0.00058 0.00068 -0.00013 121 4YZ -0.00137 -0.00063 -0.00125 0.00094 0.00001 122 16 H 1S 0.03764 -0.00326 0.01886 -0.02642 -0.00041 123 2S 0.04494 -0.01889 0.02420 -0.03924 -0.00070 124 17 C 1S 0.00499 -0.00939 -0.00087 -0.00405 -0.00014 125 2S -0.01767 0.02431 0.00734 0.00993 0.00049 126 2PX -0.02655 0.03207 0.01496 0.01446 0.00028 127 2PY -0.02715 -0.01120 -0.00610 0.01579 0.00071 128 2PZ -0.02455 0.03724 0.02032 0.00886 0.00044 129 3S -0.03953 0.03714 0.01286 0.02226 0.00095 130 3PX -0.01517 0.02020 0.01249 0.00573 0.00016 131 3PY -0.02152 -0.01502 0.00103 0.00968 0.00041 132 3PZ -0.00743 0.01283 0.00511 0.00441 0.00021 133 4XX -0.00043 0.00035 0.00153 -0.00005 0.00001 134 4YY 0.00096 0.00165 -0.00173 0.00082 0.00003 135 4ZZ 0.00130 -0.00284 -0.00003 -0.00154 -0.00007 136 4XY -0.00085 -0.00054 -0.00024 -0.00003 -0.00003 137 4XZ -0.00141 0.00040 0.00081 0.00046 0.00002 138 4YZ -0.00120 -0.00103 -0.00087 0.00065 0.00000 139 18 H 1S 0.00980 -0.01375 -0.00786 -0.00473 -0.00028 140 2S 0.01218 -0.02985 -0.01087 -0.00746 -0.00043 141 19 C 1S -0.00036 -0.00432 0.00033 0.00069 -0.00030 142 2S 0.00565 0.01183 0.00023 -0.00397 0.00018 143 2PX 0.00911 0.00687 0.00261 -0.00511 0.00033 144 2PY 0.01585 -0.00280 -0.00400 -0.00944 -0.00004 145 2PZ -0.01207 0.01490 -0.00048 0.00627 0.00132 146 3S 0.00573 0.02163 0.00048 -0.00376 0.00010 147 3PX 0.00636 -0.01844 0.00008 -0.00439 0.00012 148 3PY 0.00913 -0.00213 0.00110 -0.00507 -0.00009 149 3PZ 0.00145 0.01905 -0.00154 -0.00133 0.00051 150 4XX 0.00156 -0.00185 -0.00045 -0.00104 0.00000 151 4YY 0.00068 -0.00069 0.00010 -0.00043 -0.00006 152 4ZZ -0.00248 0.00126 0.00029 0.00148 0.00005 153 4XY 0.00267 -0.00021 -0.00093 -0.00116 0.00004 154 4XZ 0.00016 -0.00130 -0.00003 -0.00019 -0.00001 155 4YZ 0.00201 -0.00027 -0.00002 -0.00097 0.00003 156 20 H 1S -0.01060 0.00959 0.00053 0.00619 0.00080 157 2S -0.02069 -0.01764 0.00224 0.01228 0.00065 158 21 H 1S 0.00369 -0.00759 -0.00225 -0.00292 -0.00023 159 2S 0.00828 -0.02479 -0.00351 -0.00649 -0.00014 160 22 O 1S -0.00246 -0.00015 0.00027 0.00227 0.00012 161 2S 0.00761 -0.00039 -0.00152 -0.00598 -0.00049 162 2PX -0.00005 0.00202 0.00545 -0.00529 0.00004 163 2PY 0.00388 0.00304 0.01018 -0.00195 -0.00004 164 2PZ -0.02022 0.00595 0.00627 0.00579 -0.00020 165 3S 0.00431 0.00551 0.00315 -0.00605 -0.00042 166 3PX -0.00446 0.00061 0.00541 -0.00219 -0.00002 167 3PY 0.00480 0.00896 0.00758 -0.00172 -0.00001 168 3PZ -0.01085 -0.00018 0.00285 0.00238 -0.00024 169 4XX 0.00019 0.00072 0.00011 -0.00021 -0.00002 170 4YY 0.00097 0.00083 -0.00006 -0.00014 -0.00002 171 4ZZ 0.00003 -0.00151 -0.00062 0.00001 -0.00001 172 4XY -0.00083 -0.00009 0.00032 0.00022 0.00003 173 4XZ -0.00044 -0.00044 0.00041 0.00001 0.00000 174 4YZ -0.00054 0.00067 0.00040 0.00004 0.00000 175 23 O 1S 0.00579 -0.00077 0.00004 -0.00463 -0.00009 176 2S -0.01165 0.00195 -0.00050 0.00868 0.00024 177 2PX 0.03180 0.00251 -0.01090 -0.01572 0.00147 178 2PY -0.01622 -0.00769 0.00752 0.00938 0.00000 179 2PZ 0.07662 -0.01224 -0.01212 -0.04213 0.00063 180 3S -0.02221 0.00885 -0.00030 0.01985 0.00051 181 3PX 0.02774 0.00002 -0.00688 -0.01296 0.00097 182 3PY -0.00759 -0.01233 0.00502 0.00352 -0.00007 183 3PZ 0.05489 -0.01094 -0.00718 -0.03090 0.00044 184 4XX 0.00055 0.00004 -0.00064 -0.00023 0.00000 185 4YY 0.00064 0.00133 -0.00045 -0.00049 -0.00003 186 4ZZ 0.00131 -0.00107 0.00070 -0.00121 -0.00005 187 4XY -0.00107 0.00002 0.00080 0.00037 -0.00009 188 4XZ 0.00079 -0.00122 -0.00053 -0.00029 -0.00001 189 4YZ -0.00291 -0.00002 0.00047 0.00161 -0.00004 96 97 98 99 100 96 4YY 0.00087 97 4ZZ -0.00052 0.00126 98 4XY 0.00000 -0.00002 0.00068 99 4XZ 0.00006 -0.00006 -0.00012 0.00030 100 4YZ -0.00003 0.00021 -0.00006 -0.00005 0.00167 101 12 H 1S -0.00228 0.00728 -0.00092 -0.00111 0.01425 102 2S -0.00188 0.00645 -0.00082 -0.00077 0.01328 103 13 H 1S 0.00674 -0.00368 0.00025 0.00042 -0.00567 104 2S 0.00694 -0.00599 0.00019 0.00060 -0.00337 105 14 H 1S -0.00110 -0.00086 0.00012 0.00003 -0.00192 106 2S -0.00096 -0.00132 0.00031 -0.00005 -0.00247 107 15 C 1S 0.00009 -0.00136 0.00107 -0.00100 -0.00012 108 2S -0.00085 0.00198 -0.00213 0.00273 0.00082 109 2PX -0.00184 0.00476 -0.00317 0.00373 0.00181 110 2PY -0.00086 0.00196 -0.00182 0.00115 0.00079 111 2PZ -0.00209 0.00457 -0.00345 0.00555 0.00126 112 3S -0.00199 0.00209 -0.00284 0.00253 0.00018 113 3PX -0.00091 0.00155 -0.00166 0.00116 0.00225 114 3PY 0.00030 0.00032 -0.00141 0.00065 0.00120 115 3PZ -0.00097 0.00129 -0.00112 0.00223 -0.00021 116 4XX -0.00007 0.00034 -0.00003 -0.00014 0.00019 117 4YY 0.00029 -0.00032 -0.00005 -0.00003 -0.00007 118 4ZZ -0.00015 -0.00004 0.00018 -0.00008 -0.00028 119 4XY 0.00015 0.00006 -0.00008 0.00014 -0.00003 120 4XZ -0.00014 0.00047 -0.00008 0.00019 -0.00013 121 4YZ 0.00006 0.00000 -0.00011 0.00013 -0.00004 122 16 H 1S 0.00005 -0.00124 0.00109 -0.00176 -0.00093 123 2S -0.00037 -0.00161 0.00238 -0.00209 -0.00224 124 17 C 1S -0.00003 0.00025 0.00009 -0.00018 0.00008 125 2S 0.00027 -0.00032 -0.00039 0.00009 -0.00090 126 2PX 0.00000 0.00030 -0.00029 0.00052 -0.00091 127 2PY 0.00148 -0.00186 0.00094 0.00018 0.00031 128 2PZ -0.00029 0.00053 0.00011 0.00055 -0.00121 129 3S 0.00178 -0.00161 -0.00163 0.00082 -0.00060 130 3PX -0.00038 0.00038 -0.00088 0.00032 -0.00161 131 3PY 0.00148 -0.00157 0.00092 -0.00007 0.00072 132 3PZ -0.00004 0.00015 -0.00011 0.00067 0.00028 133 4XX -0.00007 0.00007 -0.00008 -0.00002 -0.00014 134 4YY -0.00003 -0.00003 -0.00009 0.00006 -0.00012 135 4ZZ 0.00007 0.00001 0.00012 -0.00006 0.00032 136 4XY -0.00004 0.00015 -0.00010 0.00008 0.00018 137 4XZ 0.00005 0.00003 0.00010 0.00001 0.00016 138 4YZ -0.00005 0.00013 -0.00008 0.00014 0.00014 139 18 H 1S 0.00000 0.00032 -0.00035 -0.00003 0.00127 140 2S 0.00000 0.00065 0.00029 0.00027 0.00287 141 19 C 1S 0.00004 -0.00009 0.00027 -0.00017 -0.00002 142 2S -0.00030 0.00023 -0.00081 0.00035 -0.00005 143 2PX -0.00025 0.00028 -0.00045 0.00037 -0.00001 144 2PY 0.00022 0.00007 -0.00019 0.00044 -0.00023 145 2PZ -0.00030 -0.00063 -0.00070 -0.00026 -0.00008 146 3S -0.00024 0.00031 -0.00143 0.00050 -0.00003 147 3PX -0.00008 -0.00011 0.00106 -0.00002 0.00010 148 3PY -0.00012 -0.00009 -0.00008 0.00016 -0.00018 149 3PZ -0.00014 -0.00076 -0.00115 -0.00027 -0.00023 150 4XX -0.00001 -0.00007 0.00009 -0.00002 -0.00002 151 4YY 0.00000 -0.00006 0.00002 0.00001 0.00000 152 4ZZ 0.00002 0.00011 -0.00003 0.00002 0.00003 153 4XY 0.00000 -0.00006 0.00005 -0.00001 0.00002 154 4XZ -0.00001 -0.00003 0.00007 -0.00001 0.00001 155 4YZ -0.00006 -0.00010 0.00006 -0.00006 -0.00001 156 20 H 1S -0.00016 0.00014 -0.00038 0.00009 0.00006 157 2S -0.00002 0.00079 0.00141 0.00009 0.00035 158 21 H 1S 0.00001 -0.00027 0.00036 -0.00019 -0.00005 159 2S 0.00002 -0.00078 0.00136 -0.00052 -0.00006 160 22 O 1S -0.00001 0.00001 0.00020 0.00007 0.00015 161 2S -0.00006 -0.00013 -0.00045 -0.00003 -0.00021 162 2PX -0.00053 0.00058 -0.00119 0.00004 -0.00072 163 2PY -0.00087 0.00044 -0.00008 -0.00005 -0.00017 164 2PZ 0.00023 -0.00046 -0.00096 0.00008 -0.00037 165 3S -0.00033 -0.00014 -0.00089 -0.00047 -0.00138 166 3PX -0.00044 0.00060 -0.00082 -0.00007 -0.00073 167 3PY -0.00080 0.00041 -0.00047 -0.00016 -0.00032 168 3PZ 0.00024 -0.00039 -0.00059 -0.00002 -0.00021 169 4XX -0.00001 0.00000 -0.00001 0.00002 -0.00001 170 4YY -0.00002 0.00000 -0.00006 0.00004 0.00003 171 4ZZ 0.00003 -0.00001 0.00004 0.00004 0.00012 172 4XY 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 173 4XZ 0.00001 0.00000 0.00007 0.00000 -0.00002 174 4YZ -0.00003 0.00001 -0.00007 0.00002 -0.00001 175 23 O 1S 0.00021 0.00043 -0.00005 0.00024 -0.00018 176 2S -0.00033 -0.00091 0.00008 -0.00044 0.00024 177 2PX -0.00080 -0.00178 0.00039 -0.00086 0.00029 178 2PY -0.00077 -0.00134 0.00048 -0.00083 -0.00017 179 2PZ -0.00133 -0.00292 0.00020 -0.00012 -0.00054 180 3S -0.00036 -0.00093 -0.00022 -0.00141 0.00173 181 3PX -0.00054 -0.00122 0.00039 -0.00090 0.00064 182 3PY -0.00056 -0.00101 0.00082 -0.00051 -0.00033 183 3PZ -0.00075 -0.00251 0.00050 -0.00048 -0.00056 184 4XX -0.00006 0.00004 -0.00009 0.00016 0.00000 185 4YY 0.00009 0.00004 -0.00005 0.00004 -0.00007 186 4ZZ 0.00000 -0.00006 0.00012 -0.00007 -0.00010 187 4XY 0.00001 0.00007 -0.00004 0.00002 -0.00002 188 4XZ -0.00004 0.00003 0.00001 0.00008 0.00002 189 4YZ 0.00008 0.00007 0.00003 -0.00002 0.00000 101 102 103 104 105 101 12 H 1S 0.21556 102 2S 0.16947 0.15352 103 13 H 1S -0.02040 -0.02383 0.21796 104 2S -0.02086 -0.02463 0.17369 0.16020 105 14 H 1S -0.00996 -0.01776 0.00057 -0.00174 0.21796 106 2S -0.02070 -0.02685 -0.00174 0.00050 0.17369 107 15 C 1S -0.00266 -0.00384 0.00759 0.01082 -0.00681 108 2S 0.00913 0.01407 -0.01768 -0.02156 0.01375 109 2PX 0.01674 0.02716 -0.02608 -0.03836 0.00413 110 2PY 0.00632 0.01238 -0.02498 -0.05954 -0.03427 111 2PZ 0.01336 0.02999 -0.01022 -0.02249 0.00224 112 3S 0.00905 0.01223 -0.04052 -0.04236 0.04639 113 3PX 0.02052 0.02636 -0.02331 -0.02497 0.00167 114 3PY 0.00884 0.01177 -0.00183 -0.01147 -0.03071 115 3PZ -0.00150 0.00445 -0.00797 -0.01300 -0.00249 116 4XX 0.00189 0.00300 -0.00131 -0.00328 -0.00078 117 4YY -0.00002 -0.00056 0.00663 0.00828 0.00036 118 4ZZ -0.00225 -0.00329 -0.00195 -0.00277 -0.00056 119 4XY 0.00047 0.00092 0.00461 0.00183 0.00162 120 4XZ -0.00043 -0.00033 0.00011 -0.00124 0.00046 121 4YZ 0.00013 0.00060 0.00389 0.00297 0.00116 122 16 H 1S -0.00846 -0.01633 -0.01465 -0.01717 -0.00661 123 2S -0.02087 -0.03090 -0.01550 -0.01673 -0.01461 124 17 C 1S -0.00034 0.00065 -0.00681 -0.00966 0.00759 125 2S -0.00055 -0.00454 0.01375 0.01975 -0.01768 126 2PX 0.00035 -0.00649 0.00413 0.01159 -0.02608 127 2PY 0.00023 -0.00180 0.03428 0.06708 0.02498 128 2PZ 0.00012 -0.00730 0.00224 0.01322 -0.01022 129 3S 0.00693 0.00183 0.04639 0.05582 -0.04052 130 3PX -0.00088 -0.00668 0.00167 0.00255 -0.02331 131 3PY 0.00280 0.00222 0.03071 0.04596 0.00183 132 3PZ 0.00380 0.00231 -0.00249 0.00024 -0.00797 133 4XX -0.00005 -0.00052 -0.00078 -0.00069 -0.00131 134 4YY -0.00032 -0.00062 0.00036 0.00120 0.00663 135 4ZZ 0.00084 0.00182 -0.00056 -0.00209 -0.00195 136 4XY 0.00083 0.00166 -0.00162 -0.00149 -0.00461 137 4XZ 0.00053 0.00080 0.00046 0.00153 0.00011 138 4YZ 0.00055 0.00136 -0.00116 -0.00162 -0.00389 139 18 H 1S 0.00356 0.00980 -0.00661 -0.02014 -0.01465 140 2S 0.00898 0.01946 -0.01461 -0.02958 -0.01550 141 19 C 1S 0.00033 -0.00065 0.00072 0.00382 0.00072 142 2S -0.00073 0.00149 -0.00265 -0.01176 -0.00265 143 2PX -0.00105 0.00152 0.00018 -0.00855 0.00018 144 2PY -0.00131 0.00094 0.00501 -0.00272 -0.00501 145 2PZ -0.00356 -0.00032 0.00263 0.01293 0.00263 146 3S -0.00250 -0.00019 -0.00458 -0.01446 -0.00458 147 3PX -0.00031 0.00030 -0.00116 -0.00538 -0.00116 148 3PY -0.00091 -0.00138 -0.00052 -0.00029 0.00052 149 3PZ -0.00436 -0.00292 0.00104 0.00478 0.00104 150 4XX 0.00001 -0.00008 -0.00057 -0.00119 -0.00057 151 4YY -0.00016 -0.00037 0.00037 0.00118 0.00037 152 4ZZ 0.00005 0.00031 0.00024 0.00062 0.00024 153 4XY -0.00005 0.00036 0.00014 -0.00017 -0.00014 154 4XZ -0.00002 -0.00012 -0.00031 0.00012 -0.00031 155 4YZ -0.00031 -0.00027 -0.00060 0.00039 0.00060 156 20 H 1S -0.00087 0.00183 0.00137 0.00430 0.00137 157 2S 0.00444 0.00585 0.00278 0.00868 0.00278 158 21 H 1S 0.00047 -0.00066 -0.00267 -0.00404 -0.00267 159 2S -0.00043 -0.00196 -0.00242 -0.00243 -0.00242 160 22 O 1S 0.00014 -0.00013 0.00017 -0.00120 0.00233 161 2S -0.00045 0.00067 -0.00189 0.00070 -0.00486 162 2PX -0.00028 -0.00151 -0.00876 -0.02390 -0.01522 163 2PY -0.00076 -0.00292 -0.01093 -0.01366 0.00565 164 2PZ 0.00062 -0.00504 0.00496 -0.00316 -0.00451 165 3S -0.00229 -0.00447 0.00059 0.01026 -0.00955 166 3PX -0.00053 -0.00230 -0.00675 -0.01757 -0.01271 167 3PY -0.00046 -0.00240 -0.01021 -0.01216 0.00342 168 3PZ 0.00042 -0.00329 0.00437 -0.00231 -0.00095 169 4XX -0.00016 -0.00024 -0.00061 -0.00094 -0.00103 170 4YY -0.00014 -0.00013 -0.00047 -0.00092 0.00143 171 4ZZ 0.00000 0.00041 -0.00050 -0.00068 0.00017 172 4XY -0.00013 -0.00029 0.00060 0.00075 -0.00007 173 4XZ -0.00004 -0.00027 0.00017 0.00010 0.00006 174 4YZ 0.00004 -0.00006 -0.00042 -0.00097 -0.00096 175 23 O 1S -0.00056 -0.00002 0.00233 -0.00525 0.00017 176 2S -0.00061 -0.00149 -0.00486 0.01018 -0.00189 177 2PX -0.00039 0.00553 -0.01522 -0.01957 -0.00876 178 2PY -0.00419 -0.00997 -0.00565 0.02880 0.01093 179 2PZ -0.00892 -0.00393 -0.00451 -0.00259 0.00496 180 3S 0.01228 0.01188 -0.00955 0.01910 0.00059 181 3PX 0.00312 0.00744 -0.01271 -0.01506 -0.00675 182 3PY -0.00536 -0.00978 -0.00342 0.02026 0.01021 183 3PZ -0.00782 -0.00568 -0.00095 0.00205 0.00437 184 4XX -0.00016 0.00012 -0.00103 -0.00154 -0.00061 185 4YY -0.00049 -0.00030 0.00143 -0.00087 -0.00047 186 4ZZ -0.00109 -0.00146 0.00017 0.00012 -0.00050 187 4XY -0.00006 -0.00033 0.00007 0.00001 -0.00060 188 4XZ 0.00025 0.00046 0.00006 -0.00024 0.00017 189 4YZ 0.00025 -0.00014 0.00096 0.00121 0.00042 106 107 108 109 110 106 2S 0.16020 107 15 C 1S -0.00966 2.05238 108 2S 0.01975 -0.05884 0.32791 109 2PX 0.01159 -0.01374 0.02727 0.33701 110 2PY -0.06708 0.00319 -0.00507 0.03180 0.41023 111 2PZ 0.01322 0.00833 -0.00991 0.03425 -0.02194 112 3S 0.05582 -0.19261 0.28714 0.05949 -0.03748 113 3PX 0.00255 -0.02077 0.04056 0.10514 0.01735 114 3PY -0.04596 0.01430 -0.01576 0.02828 0.16455 115 3PZ 0.00024 -0.00174 -0.01128 0.01596 -0.00820 116 4XX -0.00069 -0.01375 -0.00686 -0.01271 0.00912 117 4YY 0.00120 -0.01450 -0.00637 0.00266 -0.01865 118 4ZZ -0.00209 -0.01634 -0.00178 0.00436 0.01210 119 4XY 0.00149 -0.00068 0.00119 0.00945 -0.00039 120 4XZ 0.00153 0.00015 -0.00068 0.01719 -0.00087 121 4YZ 0.00162 0.00199 -0.00403 -0.00085 -0.00217 122 16 H 1S -0.02014 -0.05762 0.11326 0.01071 0.10861 123 2S -0.02958 -0.01098 0.02555 -0.01145 0.09536 124 17 C 1S 0.01082 0.01020 -0.02109 -0.00001 0.06273 125 2S -0.02156 -0.02109 0.03193 -0.00231 -0.12939 126 2PX -0.03836 -0.00001 -0.00231 0.02865 -0.00152 127 2PY 0.05954 -0.06273 0.12939 0.00152 -0.33886 128 2PZ -0.02249 -0.00436 0.00640 -0.00295 0.00784 129 3S -0.04236 0.01527 0.00883 -0.00297 -0.13753 130 3PX -0.02497 0.00410 -0.00982 0.01945 -0.00601 131 3PY 0.01147 -0.00474 0.02622 0.00030 -0.13460 132 3PZ -0.01300 -0.00298 0.01349 -0.00306 0.00891 133 4XX -0.00328 0.00270 -0.00631 0.00046 0.01313 134 4YY 0.00828 -0.00748 0.01367 -0.00024 -0.01291 135 4ZZ -0.00277 0.00250 -0.00609 -0.00040 0.00858 136 4XY -0.00183 -0.00044 0.00127 0.00737 0.00091 137 4XZ -0.00124 -0.00013 0.00030 -0.00049 -0.00097 138 4YZ -0.00297 0.00072 -0.00099 0.00172 -0.00006 139 18 H 1S -0.01717 0.01071 -0.02412 0.00428 0.03225 140 2S -0.01673 0.01181 -0.02268 0.00562 0.05883 141 19 C 1S 0.00382 -0.00296 0.00560 -0.00840 -0.01118 142 2S -0.01176 0.00524 -0.01440 0.02015 0.03426 143 2PX -0.00855 0.01170 -0.02943 0.03371 0.02050 144 2PY 0.00272 0.00161 -0.00538 0.04428 -0.02471 145 2PZ 0.01293 -0.00709 0.01631 -0.01960 -0.02027 146 3S -0.01446 0.00920 -0.00949 0.03413 0.05247 147 3PX -0.00538 0.01072 -0.01857 0.01346 0.01791 148 3PY 0.00029 0.00140 -0.00364 0.03774 0.00063 149 3PZ 0.00478 -0.00555 0.01094 -0.01675 -0.01631 150 4XX -0.00119 -0.00206 0.00455 -0.01083 0.00048 151 4YY 0.00118 0.00182 -0.00419 0.01057 -0.00482 152 4ZZ 0.00062 -0.00054 0.00100 -0.00263 0.00154 153 4XY 0.00017 -0.00085 0.00158 -0.00439 -0.00171 154 4XZ 0.00012 -0.00015 -0.00004 0.00281 0.00030 155 4YZ -0.00039 -0.00003 -0.00005 -0.00073 0.00277 156 20 H 1S 0.00430 -0.00121 0.00256 -0.00538 0.00330 157 2S 0.00868 0.00074 -0.00236 -0.00409 -0.00569 158 21 H 1S -0.00404 -0.00636 0.01491 -0.02999 0.00568 159 2S -0.00243 -0.00581 0.01407 -0.04536 -0.00498 160 22 O 1S -0.00525 -0.00086 0.00427 -0.00794 -0.00019 161 2S 0.01018 0.00404 -0.01108 0.02068 0.01192 162 2PX -0.01957 0.00421 -0.01012 -0.00845 0.04908 163 2PY -0.02880 0.02079 -0.04522 0.03000 0.07065 164 2PZ -0.00258 -0.00235 0.00475 0.00612 -0.02811 165 3S 0.01910 -0.00529 -0.00583 0.04098 -0.03020 166 3PX -0.01506 0.00281 -0.00863 -0.00392 0.03450 167 3PY -0.02026 0.01434 -0.03401 0.02142 0.05794 168 3PZ 0.00205 -0.00244 0.00379 0.00474 -0.02396 169 4XX -0.00154 0.00019 0.00012 -0.00090 0.00318 170 4YY -0.00087 0.00136 -0.00163 0.00103 0.00367 171 4ZZ 0.00012 0.00052 -0.00017 0.00045 0.00323 172 4XY -0.00001 -0.00064 0.00124 -0.00114 -0.00627 173 4XZ -0.00024 -0.00006 -0.00005 0.00023 0.00031 174 4YZ -0.00121 0.00042 -0.00118 0.00152 0.00322 175 23 O 1S -0.00120 0.00392 -0.00629 0.03179 -0.00583 176 2S 0.00070 -0.00721 0.00841 -0.07341 0.02082 177 2PX -0.02390 -0.05967 0.12129 -0.28294 0.09821 178 2PY 0.01366 0.02288 -0.04311 0.09511 -0.00867 179 2PZ -0.00317 0.01916 -0.04351 0.10397 -0.02706 180 3S 0.01026 0.01798 -0.02268 -0.05500 -0.02712 181 3PX -0.01757 -0.02730 0.06065 -0.16236 0.05929 182 3PY 0.01216 0.01740 -0.03414 0.07311 -0.02019 183 3PZ -0.00231 0.00772 -0.01949 0.04212 -0.01652 184 4XX -0.00094 -0.00608 0.00975 -0.00278 0.00766 185 4YY -0.00092 -0.00065 -0.00033 -0.00396 -0.00035 186 4ZZ -0.00068 0.00062 -0.00270 0.00294 0.00310 187 4XY -0.00075 0.00446 -0.00842 0.01358 0.00522 188 4XZ 0.00010 0.00314 -0.00487 0.00354 -0.00158 189 4YZ 0.00097 -0.00130 0.00259 -0.00455 -0.00297 111 112 113 114 115 111 2PZ 0.41201 112 3S -0.01649 0.33546 113 3PX 0.00759 0.05035 0.05702 114 3PY -0.00492 -0.04230 0.00672 0.08169 115 3PZ 0.15165 -0.00025 0.00459 -0.00108 0.06335 116 4XX 0.01693 -0.01004 -0.00539 0.00236 0.00399 117 4YY -0.00129 -0.00405 -0.00078 -0.00484 0.00016 118 4ZZ -0.01762 0.00158 0.00338 0.00377 -0.00503 119 4XY -0.00096 0.00398 0.00291 -0.00083 0.00029 120 4XZ 0.00316 0.00132 0.00108 0.00053 0.00059 121 4YZ 0.01343 -0.00560 -0.00060 -0.00034 0.00445 122 16 H 1S -0.25167 0.10683 0.02409 0.03462 -0.08960 123 2S -0.22183 0.02571 0.01259 0.03137 -0.07219 124 17 C 1S -0.00436 0.01527 0.00410 0.00474 -0.00298 125 2S 0.00640 0.00883 -0.00982 -0.02622 0.01349 126 2PX -0.00295 -0.00297 0.01945 -0.00030 -0.00306 127 2PY -0.00783 0.13753 0.00601 -0.13460 -0.00890 128 2PZ 0.01054 0.03282 -0.00094 0.01400 0.02097 129 3S 0.03282 -0.04772 -0.00810 -0.01309 0.01745 130 3PX -0.00094 -0.00810 0.00709 0.00325 0.00411 131 3PY -0.01400 0.01309 -0.00325 -0.04107 -0.00746 132 3PZ 0.02097 0.01745 0.00411 0.00746 0.01473 133 4XX -0.00101 -0.00666 -0.00127 0.00657 0.00013 134 4YY 0.00016 0.01589 0.00180 -0.00755 -0.00094 135 4ZZ -0.00156 -0.00805 0.00018 0.00337 -0.00082 136 4XY 0.00175 0.00380 0.00256 -0.00031 0.00048 137 4XZ 0.00004 -0.00067 -0.00003 -0.00033 -0.00092 138 4YZ 0.01108 -0.00404 -0.00002 0.00094 0.00370 139 18 H 1S 0.01731 -0.05426 -0.00183 0.01714 0.00248 140 2S 0.03159 -0.04568 0.00338 0.02142 0.00777 141 19 C 1S 0.00412 0.00680 -0.00495 -0.00847 0.00161 142 2S -0.00935 -0.00937 0.00754 0.01992 0.00100 143 2PX -0.01863 -0.04968 0.01911 0.00629 -0.01107 144 2PY -0.02959 0.02064 0.04204 -0.03222 -0.01359 145 2PZ 0.00271 0.02954 -0.02151 -0.00463 -0.00631 146 3S -0.01717 0.00274 0.00550 0.02806 -0.00048 147 3PX -0.01739 -0.02439 0.00767 0.00489 -0.00564 148 3PY -0.02771 0.00440 0.01848 0.00096 -0.00753 149 3PZ 0.00115 0.01786 -0.00115 -0.00552 0.00113 150 4XX 0.00564 0.00452 -0.00176 -0.00001 0.00415 151 4YY -0.00446 -0.00389 0.00625 -0.00252 -0.00214 152 4ZZ 0.00093 -0.00034 -0.00522 0.00118 -0.00154 153 4XY 0.00169 0.00200 0.00312 -0.00341 0.00002 154 4XZ -0.00120 0.00217 0.00103 0.00016 0.00001 155 4YZ -0.00035 0.00011 -0.00016 0.00292 0.00133 156 20 H 1S 0.00129 0.00528 -0.02013 0.00620 -0.00717 157 2S 0.00375 -0.00879 -0.03010 0.00048 -0.01293 158 21 H 1S 0.01331 0.02611 -0.00576 0.00389 0.01456 159 2S 0.01083 0.02234 -0.00304 -0.00417 0.01565 160 22 O 1S 0.00445 -0.02110 -0.00356 0.00755 -0.00126 161 2S -0.00755 0.04309 0.00619 -0.01138 0.00474 162 2PX 0.00162 -0.01339 -0.01391 0.03382 0.01817 163 2PY -0.01044 -0.12773 -0.01815 0.08873 0.00847 164 2PZ -0.00637 0.01997 0.01015 -0.01797 0.00669 165 3S -0.03653 0.07949 0.02263 -0.04112 -0.00779 166 3PX -0.00302 -0.00957 -0.01161 0.02266 0.01004 167 3PY -0.00832 -0.08763 -0.01031 0.06421 0.00558 168 3PZ -0.00816 0.01415 0.00818 -0.01546 0.00302 169 4XX 0.00130 0.00027 -0.00040 0.00195 0.00149 170 4YY 0.00096 -0.00659 -0.00064 0.00436 0.00079 171 4ZZ 0.00133 -0.00163 -0.00029 0.00107 -0.00043 172 4XY 0.00046 -0.00026 -0.00140 -0.00089 0.00096 173 4XZ -0.00109 0.00027 0.00062 -0.00016 -0.00018 174 4YZ -0.00005 -0.00062 0.00078 0.00133 0.00045 175 23 O 1S -0.01559 0.04038 -0.00242 -0.00770 0.00881 176 2S 0.03598 -0.10125 0.01027 0.01670 -0.02008 177 2PX 0.12241 0.08929 -0.04528 0.02005 0.05826 178 2PY -0.03517 -0.08210 0.00657 0.05227 -0.01400 179 2PZ -0.03306 0.00251 0.12210 -0.01203 0.02283 180 3S 0.03735 -0.15044 0.02122 0.00629 -0.02895 181 3PX 0.05763 0.04383 -0.01534 0.01113 0.03105 182 3PY -0.03157 -0.05909 0.00784 0.02936 -0.01151 183 3PZ -0.03383 0.00882 0.07570 -0.00836 0.01214 184 4XX 0.00613 0.00855 0.00059 0.00275 0.00271 185 4YY 0.00140 0.00252 -0.00130 -0.00243 0.00105 186 4ZZ -0.00809 -0.00023 -0.00041 0.00140 -0.00238 187 4XY -0.00633 -0.00806 0.00221 0.00391 -0.00275 188 4XZ 0.00651 -0.00276 0.00141 -0.00046 0.00347 189 4YZ 0.00025 0.00115 -0.00501 -0.00110 -0.00106 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00091 0.00183 118 4ZZ -0.00139 -0.00036 0.00220 119 4XY -0.00048 -0.00003 0.00031 0.00133 120 4XZ -0.00011 0.00025 -0.00036 0.00048 0.00187 121 4YZ 0.00047 0.00030 -0.00056 -0.00019 -0.00006 122 16 H 1S -0.01286 -0.00580 0.01563 0.00184 -0.00318 123 2S -0.01191 -0.00432 0.01631 0.00106 -0.00490 124 17 C 1S 0.00270 -0.00748 0.00250 0.00044 -0.00013 125 2S -0.00631 0.01367 -0.00609 -0.00127 0.00030 126 2PX 0.00046 -0.00024 -0.00040 -0.00737 -0.00049 127 2PY -0.01313 0.01291 -0.00858 0.00091 0.00098 128 2PZ -0.00101 0.00016 -0.00156 -0.00175 0.00004 129 3S -0.00666 0.01590 -0.00805 -0.00380 -0.00067 130 3PX -0.00127 0.00180 0.00018 -0.00256 -0.00003 131 3PY -0.00657 0.00755 -0.00337 -0.00031 0.00033 132 3PZ 0.00013 -0.00094 -0.00082 -0.00048 -0.00092 133 4XX 0.00033 -0.00035 0.00030 0.00023 0.00011 134 4YY -0.00035 0.00004 -0.00034 -0.00003 -0.00002 135 4ZZ 0.00030 -0.00034 0.00050 -0.00009 -0.00020 136 4XY -0.00023 0.00003 0.00009 0.00022 0.00049 137 4XZ 0.00011 -0.00002 -0.00020 -0.00049 0.00009 138 4YZ 0.00049 0.00003 -0.00048 0.00002 0.00013 139 18 H 1S 0.00233 0.00118 0.00033 0.00023 -0.00034 140 2S 0.00393 -0.00273 0.00150 0.00118 -0.00077 141 19 C 1S 0.00015 0.00102 -0.00123 -0.00207 -0.00012 142 2S 0.00016 -0.00288 0.00268 0.00486 -0.00022 143 2PX 0.00383 -0.00385 0.00296 0.00584 -0.00235 144 2PY -0.00226 -0.00185 0.00502 0.00874 -0.00061 145 2PZ -0.00141 0.00290 -0.00252 -0.00543 0.00185 146 3S -0.00206 -0.00266 0.00329 0.00444 0.00190 147 3PX 0.00000 -0.00195 0.00289 0.00246 -0.00132 148 3PY -0.00453 0.00081 0.00343 0.00303 0.00056 149 3PZ -0.00186 0.00147 0.00017 -0.00187 -0.00208 150 4XX -0.00018 -0.00009 0.00005 0.00001 -0.00090 151 4YY -0.00054 0.00025 0.00058 -0.00005 -0.00013 152 4ZZ 0.00092 -0.00007 -0.00088 -0.00018 0.00091 153 4XY 0.00018 -0.00044 0.00033 0.00022 -0.00086 154 4XZ -0.00067 0.00022 0.00030 -0.00035 0.00013 155 4YZ -0.00091 0.00033 0.00037 -0.00050 -0.00043 156 20 H 1S 0.00217 0.00012 -0.00270 -0.00114 0.00334 157 2S 0.00509 0.00029 -0.00535 -0.00215 0.00632 158 21 H 1S -0.00273 0.00041 0.00062 -0.00062 -0.00163 159 2S -0.00377 0.00069 0.00192 -0.00129 -0.00447 160 22 O 1S 0.00011 -0.00090 -0.00047 0.00008 -0.00013 161 2S -0.00021 0.00121 0.00114 -0.00019 0.00046 162 2PX -0.00103 0.00190 0.00148 0.00722 0.00075 163 2PY -0.00251 0.00264 0.00080 0.00356 0.00067 164 2PZ -0.00037 -0.00129 0.00198 -0.00151 -0.00274 165 3S -0.00363 0.00276 0.00300 -0.00172 0.00045 166 3PX -0.00012 0.00057 0.00101 0.00443 0.00098 167 3PY -0.00183 0.00185 0.00098 0.00199 0.00030 168 3PZ -0.00075 -0.00039 0.00166 -0.00030 -0.00181 169 4XX -0.00011 0.00018 0.00001 -0.00012 -0.00004 170 4YY 0.00008 -0.00010 -0.00001 0.00047 -0.00006 171 4ZZ 0.00027 -0.00024 -0.00003 -0.00014 0.00016 172 4XY -0.00031 0.00053 -0.00025 0.00033 0.00002 173 4XZ -0.00003 -0.00020 0.00015 0.00003 -0.00008 174 4YZ 0.00006 -0.00020 0.00023 -0.00005 -0.00011 175 23 O 1S -0.00624 0.00128 0.00241 0.00478 0.00368 176 2S 0.01522 -0.00293 -0.00501 -0.01075 -0.00827 177 2PX 0.00850 -0.00989 -0.00109 -0.01091 -0.02379 178 2PY -0.01495 0.01449 0.00079 -0.01570 0.00556 179 2PZ -0.02835 0.00500 0.02245 0.00538 -0.01773 180 3S 0.01526 0.00158 -0.00762 -0.01618 -0.00844 181 3PX 0.00305 -0.00595 0.00168 -0.00543 -0.01608 182 3PY -0.01130 0.01024 0.00127 -0.00933 0.00395 183 3PZ -0.01964 0.00336 0.01562 0.00204 -0.01391 184 4XX 0.00001 -0.00043 0.00007 -0.00031 -0.00035 185 4YY 0.00080 -0.00067 -0.00010 0.00115 -0.00009 186 4ZZ -0.00064 0.00009 0.00056 0.00006 0.00030 187 4XY -0.00036 0.00026 0.00037 0.00017 0.00102 188 4XZ -0.00032 0.00019 0.00010 0.00020 -0.00005 189 4YZ 0.00080 0.00006 -0.00092 -0.00021 0.00069 121 122 123 124 125 121 4YZ 0.00102 122 16 H 1S -0.01056 0.22177 123 2S -0.00888 0.17845 0.17058 124 17 C 1S -0.00072 0.01071 0.01181 2.05238 125 2S 0.00099 -0.02412 -0.02268 -0.05884 0.32791 126 2PX -0.00172 0.00428 0.00562 -0.01374 0.02727 127 2PY -0.00006 -0.03225 -0.05883 -0.00319 0.00507 128 2PZ -0.01108 0.01731 0.03159 0.00833 -0.00991 129 3S 0.00404 -0.05426 -0.04568 -0.19261 0.28714 130 3PX 0.00002 -0.00183 0.00337 -0.02077 0.04056 131 3PY 0.00094 -0.01714 -0.02142 -0.01430 0.01576 132 3PZ -0.00370 0.00249 0.00777 -0.00174 -0.01128 133 4XX -0.00049 0.00233 0.00393 -0.01375 -0.00686 134 4YY -0.00003 0.00118 -0.00273 -0.01450 -0.00637 135 4ZZ 0.00048 0.00033 0.00151 -0.01634 -0.00178 136 4XY 0.00002 -0.00023 -0.00118 0.00068 -0.00119 137 4XZ -0.00013 -0.00034 -0.00077 0.00015 -0.00068 138 4YZ 0.00067 -0.00747 -0.00679 -0.00199 0.00403 139 18 H 1S 0.00747 -0.02178 -0.02067 -0.05762 0.11326 140 2S 0.00679 -0.02067 -0.01830 -0.01098 0.02555 141 19 C 1S 0.00083 -0.00566 -0.00681 -0.00296 0.00560 142 2S -0.00195 0.01514 0.01841 0.00524 -0.01440 143 2PX -0.00274 0.01460 0.02327 0.01170 -0.02943 144 2PY -0.00387 0.02686 0.03082 -0.00161 0.00538 145 2PZ 0.00121 -0.01265 -0.02862 -0.00709 0.01631 146 3S -0.00203 0.02386 0.02140 0.00920 -0.00949 147 3PX -0.00102 0.01372 0.02074 0.01072 -0.01857 148 3PY -0.00185 0.02386 0.02575 -0.00140 0.00364 149 3PZ 0.00087 -0.00101 -0.00340 -0.00555 0.01094 150 4XX 0.00014 -0.00048 0.00104 -0.00206 0.00455 151 4YY 0.00011 0.00131 0.00268 0.00182 -0.00419 152 4ZZ -0.00017 -0.00250 -0.00530 -0.00054 0.00100 153 4XY -0.00002 0.00071 0.00153 0.00085 -0.00158 154 4XZ 0.00017 0.00095 0.00088 -0.00015 -0.00004 155 4YZ 0.00022 0.00172 0.00268 0.00003 0.00005 156 20 H 1S -0.00066 -0.00918 -0.02197 -0.00121 0.00256 157 2S -0.00077 -0.02120 -0.03701 0.00074 -0.00236 158 21 H 1S 0.00099 0.00153 0.00502 -0.00636 0.01491 159 2S 0.00163 0.00384 0.01380 -0.00581 0.01407 160 22 O 1S 0.00018 -0.00242 -0.00224 0.00392 -0.00629 161 2S -0.00032 0.00608 0.00633 -0.00721 0.00841 162 2PX -0.00304 0.01364 0.02545 -0.05967 0.12129 163 2PY -0.00127 0.01135 0.03143 -0.02288 0.04311 164 2PZ 0.00147 -0.00116 0.00397 0.01916 -0.04350 165 3S -0.00042 0.01777 0.01370 0.01798 -0.02268 166 3PX -0.00165 0.00913 0.01549 -0.02730 0.06065 167 3PY -0.00086 0.01017 0.02430 -0.01740 0.03414 168 3PZ 0.00137 0.00038 0.00376 0.00772 -0.01948 169 4XX -0.00006 0.00034 0.00095 -0.00608 0.00975 170 4YY -0.00014 0.00018 0.00121 -0.00065 -0.00033 171 4ZZ 0.00024 -0.00092 -0.00159 0.00062 -0.00270 172 4XY -0.00012 -0.00111 -0.00060 -0.00446 0.00842 173 4XZ -0.00024 0.00126 0.00169 0.00314 -0.00487 174 4YZ 0.00001 0.00061 0.00109 0.00130 -0.00259 175 23 O 1S -0.00184 0.01237 0.01228 -0.00086 0.00427 176 2S 0.00408 -0.02763 -0.02605 0.00404 -0.01108 177 2PX 0.00552 -0.00182 0.00227 0.00421 -0.01012 178 2PY 0.00668 -0.00815 -0.00420 -0.02079 0.04522 179 2PZ 0.00233 0.06447 0.12104 -0.00235 0.00475 180 3S 0.00739 -0.05814 -0.05156 -0.00529 -0.00583 181 3PX 0.00289 0.01003 0.01843 0.00281 -0.00863 182 3PY 0.00393 -0.00299 0.00263 -0.01434 0.03401 183 3PZ 0.00181 0.05334 0.09047 -0.00244 0.00379 184 4XX 0.00019 0.00179 0.00008 0.00019 0.00012 185 4YY -0.00048 -0.00028 0.00008 0.00136 -0.00163 186 4ZZ -0.00030 0.00493 0.00490 0.00052 -0.00017 187 4XY -0.00013 0.00174 0.00210 0.00064 -0.00124 188 4XZ 0.00031 -0.00468 -0.00219 -0.00006 -0.00005 189 4YZ -0.00006 -0.00251 -0.00475 -0.00042 0.00118 126 127 128 129 130 126 2PX 0.33701 127 2PY -0.03179 0.41023 128 2PZ 0.03425 0.02194 0.41201 129 3S 0.05949 0.03748 -0.01649 0.33546 130 3PX 0.10514 -0.01735 0.00759 0.05035 0.05702 131 3PY -0.02828 0.16455 0.00492 0.04229 -0.00672 132 3PZ 0.01596 0.00820 0.15165 -0.00025 0.00459 133 4XX -0.01271 -0.00912 0.01693 -0.01004 -0.00539 134 4YY 0.00266 0.01865 -0.00129 -0.00405 -0.00078 135 4ZZ 0.00436 -0.01210 -0.01762 0.00158 0.00338 136 4XY -0.00945 -0.00039 0.00097 -0.00398 -0.00291 137 4XZ 0.01719 0.00087 0.00316 0.00132 0.00108 138 4YZ 0.00085 -0.00218 -0.01343 0.00560 0.00060 139 18 H 1S 0.01071 -0.10861 -0.25167 0.10683 0.02410 140 2S -0.01144 -0.09536 -0.22183 0.02571 0.01259 141 19 C 1S -0.00840 0.01118 0.00412 0.00680 -0.00495 142 2S 0.02015 -0.03426 -0.00935 -0.00937 0.00754 143 2PX 0.03371 -0.02050 -0.01863 -0.04968 0.01911 144 2PY -0.04428 -0.02471 0.02959 -0.02064 -0.04204 145 2PZ -0.01960 0.02027 0.00271 0.02954 -0.02151 146 3S 0.03413 -0.05247 -0.01717 0.00274 0.00550 147 3PX 0.01346 -0.01791 -0.01739 -0.02439 0.00767 148 3PY -0.03774 0.00063 0.02771 -0.00440 -0.01848 149 3PZ -0.01675 0.01632 0.00115 0.01786 -0.00115 150 4XX -0.01083 -0.00048 0.00564 0.00452 -0.00176 151 4YY 0.01057 0.00482 -0.00446 -0.00389 0.00625 152 4ZZ -0.00263 -0.00154 0.00093 -0.00034 -0.00522 153 4XY 0.00439 -0.00171 -0.00169 -0.00200 -0.00312 154 4XZ 0.00281 -0.00030 -0.00120 0.00217 0.00103 155 4YZ 0.00073 0.00277 0.00035 -0.00011 0.00016 156 20 H 1S -0.00538 -0.00330 0.00129 0.00528 -0.02013 157 2S -0.00409 0.00569 0.00375 -0.00879 -0.03010 158 21 H 1S -0.02999 -0.00568 0.01331 0.02611 -0.00576 159 2S -0.04536 0.00497 0.01083 0.02234 -0.00304 160 22 O 1S 0.03179 0.00582 -0.01559 0.04038 -0.00242 161 2S -0.07342 -0.02082 0.03598 -0.10125 0.01027 162 2PX -0.28295 -0.09821 0.12241 0.08930 -0.04528 163 2PY -0.09510 -0.00867 0.03516 0.08210 -0.00657 164 2PZ 0.10397 0.02706 -0.03306 0.00251 0.12209 165 3S -0.05500 0.02712 0.03735 -0.15044 0.02122 166 3PX -0.16237 -0.05929 0.05764 0.04383 -0.01535 167 3PY -0.07311 -0.02019 0.03157 0.05909 -0.00783 168 3PZ 0.04212 0.01652 -0.03382 0.00882 0.07570 169 4XX -0.00278 -0.00766 0.00613 0.00855 0.00059 170 4YY -0.00396 0.00035 0.00140 0.00252 -0.00130 171 4ZZ 0.00294 -0.00310 -0.00809 -0.00023 -0.00041 172 4XY -0.01358 0.00522 0.00633 0.00806 -0.00221 173 4XZ 0.00354 0.00158 0.00651 -0.00276 0.00141 174 4YZ 0.00455 -0.00297 -0.00025 -0.00115 0.00501 175 23 O 1S -0.00794 0.00019 0.00445 -0.02110 -0.00356 176 2S 0.02068 -0.01192 -0.00755 0.04309 0.00619 177 2PX -0.00846 -0.04908 0.00162 -0.01339 -0.01391 178 2PY -0.03000 0.07065 0.01044 0.12773 0.01815 179 2PZ 0.00612 0.02811 -0.00637 0.01997 0.01015 180 3S 0.04098 0.03020 -0.03653 0.07949 0.02263 181 3PX -0.00392 -0.03450 -0.00302 -0.00957 -0.01161 182 3PY -0.02142 0.05794 0.00832 0.08763 0.01031 183 3PZ 0.00474 0.02396 -0.00816 0.01415 0.00818 184 4XX -0.00090 -0.00318 0.00130 0.00027 -0.00040 185 4YY 0.00103 -0.00367 0.00096 -0.00659 -0.00064 186 4ZZ 0.00045 -0.00323 0.00133 -0.00163 -0.00029 187 4XY 0.00114 -0.00627 -0.00046 0.00026 0.00140 188 4XZ 0.00023 -0.00031 -0.00109 0.00027 0.00062 189 4YZ -0.00152 0.00322 0.00005 0.00062 -0.00078 131 132 133 134 135 131 3PY 0.08169 132 3PZ 0.00108 0.06335 133 4XX -0.00236 0.00399 0.00341 134 4YY 0.00484 0.00016 -0.00091 0.00183 135 4ZZ -0.00377 -0.00503 -0.00139 -0.00036 0.00220 136 4XY -0.00083 -0.00029 0.00048 0.00003 -0.00031 137 4XZ -0.00053 0.00059 -0.00011 0.00025 -0.00036 138 4YZ -0.00034 -0.00445 -0.00047 -0.00030 0.00056 139 18 H 1S -0.03462 -0.08960 -0.01286 -0.00580 0.01563 140 2S -0.03137 -0.07219 -0.01191 -0.00432 0.01631 141 19 C 1S 0.00847 0.00161 0.00015 0.00102 -0.00123 142 2S -0.01992 0.00100 0.00015 -0.00288 0.00268 143 2PX -0.00629 -0.01107 0.00383 -0.00385 0.00296 144 2PY -0.03222 0.01359 0.00226 0.00185 -0.00502 145 2PZ 0.00463 -0.00631 -0.00141 0.00290 -0.00252 146 3S -0.02806 -0.00048 -0.00206 -0.00266 0.00329 147 3PX -0.00489 -0.00564 0.00000 -0.00195 0.00289 148 3PY 0.00096 0.00753 0.00453 -0.00081 -0.00343 149 3PZ 0.00552 0.00113 -0.00186 0.00147 0.00017 150 4XX 0.00001 0.00415 -0.00018 -0.00009 0.00005 151 4YY 0.00252 -0.00214 -0.00054 0.00025 0.00058 152 4ZZ -0.00118 -0.00154 0.00092 -0.00007 -0.00088 153 4XY -0.00341 -0.00002 -0.00018 0.00044 -0.00033 154 4XZ -0.00016 0.00001 -0.00067 0.00022 0.00030 155 4YZ 0.00292 -0.00133 0.00091 -0.00033 -0.00037 156 20 H 1S -0.00620 -0.00717 0.00217 0.00012 -0.00270 157 2S -0.00048 -0.01293 0.00509 0.00029 -0.00535 158 21 H 1S -0.00389 0.01456 -0.00273 0.00041 0.00062 159 2S 0.00417 0.01565 -0.00377 0.00069 0.00192 160 22 O 1S 0.00770 0.00881 -0.00624 0.00128 0.00241 161 2S -0.01670 -0.02008 0.01522 -0.00293 -0.00501 162 2PX -0.02005 0.05826 0.00850 -0.00989 -0.00109 163 2PY 0.05227 0.01400 0.01495 -0.01449 -0.00079 164 2PZ 0.01203 0.02283 -0.02835 0.00500 0.02245 165 3S -0.00629 -0.02895 0.01526 0.00158 -0.00762 166 3PX -0.01113 0.03105 0.00306 -0.00595 0.00168 167 3PY 0.02936 0.01151 0.01130 -0.01024 -0.00127 168 3PZ 0.00836 0.01214 -0.01964 0.00336 0.01561 169 4XX -0.00275 0.00271 0.00001 -0.00043 0.00007 170 4YY 0.00243 0.00105 0.00080 -0.00067 -0.00010 171 4ZZ -0.00140 -0.00238 -0.00064 0.00009 0.00056 172 4XY 0.00391 0.00275 0.00036 -0.00026 -0.00037 173 4XZ 0.00046 0.00347 -0.00032 0.00019 0.00010 174 4YZ -0.00110 0.00106 -0.00080 -0.00006 0.00092 175 23 O 1S -0.00755 -0.00126 0.00011 -0.00090 -0.00047 176 2S 0.01138 0.00474 -0.00021 0.00121 0.00114 177 2PX -0.03382 0.01818 -0.00103 0.00190 0.00148 178 2PY 0.08873 -0.00848 0.00251 -0.00264 -0.00080 179 2PZ 0.01797 0.00669 -0.00037 -0.00129 0.00198 180 3S 0.04112 -0.00779 -0.00363 0.00276 0.00300 181 3PX -0.02265 0.01004 -0.00012 0.00057 0.00101 182 3PY 0.06421 -0.00558 0.00183 -0.00185 -0.00098 183 3PZ 0.01546 0.00302 -0.00075 -0.00039 0.00166 184 4XX -0.00195 0.00149 -0.00011 0.00018 0.00001 185 4YY -0.00436 0.00079 0.00008 -0.00010 -0.00001 186 4ZZ -0.00107 -0.00043 0.00027 -0.00024 -0.00003 187 4XY -0.00089 -0.00096 0.00031 -0.00053 0.00025 188 4XZ 0.00016 -0.00018 -0.00003 -0.00020 0.00015 189 4YZ 0.00133 -0.00045 -0.00006 0.00020 -0.00023 136 137 138 139 140 136 4XY 0.00133 137 4XZ -0.00048 0.00187 138 4YZ -0.00019 0.00006 0.00102 139 18 H 1S -0.00184 -0.00318 0.01056 0.22177 140 2S -0.00106 -0.00491 0.00888 0.17845 0.17058 141 19 C 1S 0.00207 -0.00012 -0.00083 -0.00566 -0.00681 142 2S -0.00486 -0.00022 0.00195 0.01515 0.01841 143 2PX -0.00584 -0.00235 0.00274 0.01460 0.02327 144 2PY 0.00874 0.00061 -0.00387 -0.02686 -0.03082 145 2PZ 0.00543 0.00185 -0.00121 -0.01265 -0.02862 146 3S -0.00444 0.00190 0.00203 0.02386 0.02140 147 3PX -0.00246 -0.00132 0.00102 0.01372 0.02074 148 3PY 0.00303 -0.00056 -0.00185 -0.02386 -0.02575 149 3PZ 0.00187 -0.00208 -0.00087 -0.00101 -0.00340 150 4XX -0.00001 -0.00090 -0.00014 -0.00048 0.00104 151 4YY 0.00005 -0.00013 -0.00011 0.00131 0.00268 152 4ZZ 0.00018 0.00091 0.00017 -0.00250 -0.00530 153 4XY 0.00022 0.00086 -0.00002 -0.00071 -0.00153 154 4XZ 0.00035 0.00013 -0.00017 0.00095 0.00088 155 4YZ -0.00050 0.00043 0.00022 -0.00172 -0.00268 156 20 H 1S 0.00114 0.00334 0.00066 -0.00918 -0.02197 157 2S 0.00215 0.00632 0.00077 -0.02120 -0.03701 158 21 H 1S 0.00062 -0.00163 -0.00099 0.00153 0.00502 159 2S 0.00129 -0.00447 -0.00163 0.00384 0.01380 160 22 O 1S -0.00478 0.00368 0.00184 0.01237 0.01228 161 2S 0.01075 -0.00827 -0.00408 -0.02763 -0.02605 162 2PX 0.01091 -0.02379 -0.00552 -0.00182 0.00227 163 2PY -0.01570 -0.00556 0.00668 0.00815 0.00420 164 2PZ -0.00538 -0.01773 -0.00233 0.06447 0.12104 165 3S 0.01618 -0.00844 -0.00739 -0.05814 -0.05156 166 3PX 0.00543 -0.01608 -0.00289 0.01003 0.01843 167 3PY -0.00933 -0.00395 0.00393 0.00299 -0.00263 168 3PZ -0.00204 -0.01391 -0.00181 0.05334 0.09047 169 4XX 0.00031 -0.00035 -0.00019 0.00179 0.00008 170 4YY -0.00115 -0.00009 0.00048 -0.00028 0.00008 171 4ZZ -0.00006 0.00030 0.00030 0.00493 0.00490 172 4XY 0.00017 -0.00102 -0.00013 -0.00174 -0.00210 173 4XZ -0.00020 -0.00005 -0.00031 -0.00468 -0.00219 174 4YZ -0.00021 -0.00069 -0.00006 0.00251 0.00475 175 23 O 1S -0.00008 -0.00013 -0.00018 -0.00242 -0.00224 176 2S 0.00019 0.00046 0.00032 0.00608 0.00633 177 2PX -0.00722 0.00075 0.00304 0.01364 0.02545 178 2PY 0.00356 -0.00067 -0.00127 -0.01135 -0.03143 179 2PZ 0.00151 -0.00274 -0.00147 -0.00116 0.00397 180 3S 0.00172 0.00045 0.00042 0.01777 0.01370 181 3PX -0.00443 0.00098 0.00165 0.00913 0.01549 182 3PY 0.00199 -0.00030 -0.00086 -0.01017 -0.02430 183 3PZ 0.00030 -0.00181 -0.00137 0.00038 0.00376 184 4XX 0.00012 -0.00004 0.00006 0.00034 0.00095 185 4YY -0.00047 -0.00006 0.00014 0.00018 0.00121 186 4ZZ 0.00014 0.00016 -0.00024 -0.00092 -0.00159 187 4XY 0.00033 -0.00002 -0.00012 0.00111 0.00060 188 4XZ -0.00003 -0.00008 0.00024 0.00126 0.00169 189 4YZ -0.00005 0.00011 0.00001 -0.00061 -0.00109 141 142 143 144 145 141 19 C 1S 2.04972 142 2S -0.06482 0.34268 143 2PX 0.01460 -0.02614 0.41914 144 2PY 0.00000 0.00000 0.00000 0.29689 145 2PZ -0.01414 0.02245 0.04206 0.00000 0.42928 146 3S -0.14797 0.25497 -0.04046 0.00000 0.05800 147 3PX 0.00976 -0.02219 0.15123 0.00000 0.01127 148 3PY 0.00000 0.00000 0.00000 0.07159 0.00000 149 3PZ -0.01437 0.02728 0.00944 0.00000 0.13954 150 4XX -0.01762 0.00005 -0.02166 0.00000 -0.01243 151 4YY -0.01310 -0.01029 0.01696 0.00000 -0.01500 152 4ZZ -0.01747 -0.00091 0.00584 0.00000 0.02593 153 4XY 0.00000 0.00000 0.00000 0.02237 0.00000 154 4XZ -0.00064 0.00111 -0.01570 0.00000 0.00664 155 4YZ 0.00000 0.00000 0.00000 -0.01899 0.00000 156 20 H 1S -0.05961 0.12181 0.04704 0.00000 0.27258 157 2S -0.00965 0.02876 0.05832 0.00000 0.23233 158 21 H 1S -0.05920 0.12394 -0.26460 0.00000 -0.09054 159 2S -0.01293 0.03740 -0.21598 0.00000 -0.09897 160 22 O 1S 0.00397 -0.00236 -0.01745 0.02912 0.01395 161 2S -0.00774 0.00410 0.04221 -0.06900 -0.03390 162 2PX 0.02541 -0.04974 -0.05366 0.12904 0.05184 163 2PY -0.06090 0.13437 0.15186 -0.21887 -0.13301 164 2PZ -0.02394 0.05018 0.05329 -0.13402 -0.04671 165 3S 0.02067 -0.05451 0.03070 -0.03730 -0.02255 166 3PX 0.00636 -0.01370 -0.03196 0.04911 0.01344 167 3PY -0.03613 0.07921 0.08749 -0.13188 -0.07848 168 3PZ -0.00802 0.01795 0.01652 -0.06851 -0.04246 169 4XX 0.00013 -0.00095 -0.01081 0.00280 -0.00034 170 4YY -0.00698 0.01299 0.01112 -0.00921 -0.00992 171 4ZZ 0.00013 -0.00008 0.00063 0.00016 0.00766 172 4XY 0.00297 -0.00549 0.00393 0.00155 0.00322 173 4XZ 0.00131 -0.00187 0.00210 0.00108 -0.00266 174 4YZ -0.00382 0.00706 0.00560 -0.00617 0.00263 175 23 O 1S 0.00397 -0.00236 -0.01745 -0.02912 0.01395 176 2S -0.00774 0.00410 0.04221 0.06900 -0.03390 177 2PX 0.02541 -0.04974 -0.05366 -0.12904 0.05185 178 2PY 0.06090 -0.13437 -0.15186 -0.21887 0.13301 179 2PZ -0.02394 0.05018 0.05329 0.13401 -0.04671 180 3S 0.02067 -0.05451 0.03070 0.03730 -0.02255 181 3PX 0.00636 -0.01370 -0.03196 -0.04911 0.01344 182 3PY 0.03613 -0.07921 -0.08749 -0.13187 0.07848 183 3PZ -0.00802 0.01795 0.01652 0.06851 -0.04246 184 4XX 0.00013 -0.00095 -0.01081 -0.00280 -0.00034 185 4YY -0.00698 0.01299 0.01112 0.00921 -0.00992 186 4ZZ 0.00013 -0.00008 0.00063 -0.00016 0.00766 187 4XY -0.00297 0.00549 -0.00393 0.00156 -0.00322 188 4XZ 0.00131 -0.00187 0.00210 -0.00108 -0.00266 189 4YZ 0.00382 -0.00706 -0.00560 -0.00617 -0.00263 146 147 148 149 150 146 3S 0.22567 147 3PX -0.01826 0.06214 148 3PY 0.00000 0.00000 0.03024 149 3PZ 0.02807 0.00138 0.00000 0.05862 150 4XX 0.00103 -0.00653 0.00000 -0.00117 0.00322 151 4YY -0.01258 0.00627 0.00000 -0.00380 -0.00115 152 4ZZ 0.00382 0.00050 0.00000 0.00425 -0.00157 153 4XY 0.00000 0.00000 0.00421 0.00000 0.00000 154 4XZ 0.00325 -0.00473 0.00000 0.00287 0.00057 155 4YZ 0.00000 0.00000 -0.00151 0.00000 0.00000 156 20 H 1S 0.11753 0.00636 0.00000 0.08298 -0.01148 157 2S 0.03963 0.01078 0.00000 0.04968 -0.01526 158 21 H 1S 0.09924 -0.09481 0.00000 -0.01221 0.01939 159 2S 0.02577 -0.06922 0.00000 -0.01149 0.02021 160 22 O 1S 0.02858 0.00331 0.00283 -0.00129 0.00271 161 2S -0.07252 -0.00746 -0.00226 0.00310 -0.00576 162 2PX -0.03274 -0.00970 0.04936 0.04360 0.02115 163 2PY 0.09708 0.05180 -0.00860 -0.04471 0.00190 164 2PZ 0.02513 0.04142 -0.07449 0.03922 0.00899 165 3S -0.13453 -0.01441 0.00515 0.01164 -0.00947 166 3PX -0.00750 -0.00380 0.01903 0.02372 0.01353 167 3PY 0.05880 0.02918 -0.00002 -0.02595 0.00196 168 3PZ 0.00317 0.02237 -0.04452 0.02488 0.00823 169 4XX 0.00012 -0.00365 0.00087 0.00070 0.00109 170 4YY 0.00983 0.00358 -0.00024 -0.00342 0.00004 171 4ZZ 0.00222 0.00086 -0.00112 0.00164 -0.00044 172 4XY -0.00439 0.00168 0.00182 0.00197 0.00069 173 4XZ -0.00101 0.00158 -0.00024 -0.00054 0.00020 174 4YZ 0.00495 0.00263 -0.00277 0.00318 0.00005 175 23 O 1S 0.02858 0.00331 -0.00283 -0.00129 0.00271 176 2S -0.07252 -0.00746 0.00226 0.00310 -0.00576 177 2PX -0.03274 -0.00970 -0.04936 0.04360 0.02115 178 2PY -0.09708 -0.05180 -0.00860 0.04471 -0.00190 179 2PZ 0.02513 0.04143 0.07449 0.03922 0.00899 180 3S -0.13453 -0.01441 -0.00515 0.01164 -0.00946 181 3PX -0.00750 -0.00380 -0.01903 0.02372 0.01353 182 3PY -0.05880 -0.02918 -0.00002 0.02595 -0.00196 183 3PZ 0.00317 0.02237 0.04452 0.02488 0.00823 184 4XX 0.00012 -0.00365 -0.00087 0.00070 0.00109 185 4YY 0.00983 0.00358 0.00024 -0.00342 0.00004 186 4ZZ 0.00222 0.00086 0.00112 0.00164 -0.00044 187 4XY 0.00439 -0.00168 0.00182 -0.00197 -0.00069 188 4XZ -0.00101 0.00158 0.00024 -0.00054 0.00020 189 4YZ -0.00495 -0.00263 -0.00277 -0.00318 -0.00005 151 152 153 154 155 151 4YY 0.00366 152 4ZZ -0.00168 0.00368 153 4XY 0.00000 0.00000 0.00265 154 4XZ -0.00045 -0.00030 0.00000 0.00109 155 4YZ 0.00000 0.00000 -0.00096 0.00000 0.00284 156 20 H 1S -0.01356 0.02155 0.00000 0.00175 0.00000 157 2S -0.01051 0.02502 0.00000 -0.00068 0.00000 158 21 H 1S -0.01169 -0.01091 0.00000 0.00894 0.00000 159 2S -0.00627 -0.01480 0.00000 0.00784 0.00000 160 22 O 1S -0.00629 0.00215 0.00420 0.00165 -0.00478 161 2S 0.01487 -0.00425 -0.00988 -0.00405 0.01139 162 2PX -0.01470 -0.00397 -0.00513 0.00129 -0.01696 163 2PY -0.00449 -0.00058 -0.02067 -0.01213 0.02102 164 2PZ 0.01723 -0.02855 -0.01807 0.00561 -0.01393 165 3S 0.02382 -0.00750 -0.00758 -0.00198 0.01046 166 3PX -0.00784 -0.00484 -0.00624 0.00099 -0.01060 167 3PY -0.00389 0.00005 -0.01288 -0.00740 0.01366 168 3PZ 0.01154 -0.02083 -0.01147 0.00436 -0.01154 169 4XX -0.00068 -0.00036 -0.00007 0.00044 -0.00034 170 4YY -0.00040 0.00005 -0.00073 -0.00091 0.00097 171 4ZZ -0.00029 0.00059 0.00020 0.00024 -0.00031 172 4XY -0.00052 0.00005 -0.00054 -0.00029 -0.00033 173 4XZ 0.00029 -0.00051 0.00000 0.00004 -0.00045 174 4YZ 0.00058 -0.00083 -0.00078 0.00018 -0.00035 175 23 O 1S -0.00629 0.00215 -0.00420 0.00165 0.00478 176 2S 0.01487 -0.00425 0.00988 -0.00405 -0.01139 177 2PX -0.01470 -0.00397 0.00513 0.00129 0.01696 178 2PY 0.00449 0.00058 -0.02067 0.01213 0.02102 179 2PZ 0.01723 -0.02855 0.01807 0.00561 0.01392 180 3S 0.02382 -0.00750 0.00758 -0.00198 -0.01046 181 3PX -0.00784 -0.00484 0.00624 0.00099 0.01060 182 3PY 0.00389 -0.00005 -0.01288 0.00740 0.01366 183 3PZ 0.01154 -0.02083 0.01147 0.00436 0.01154 184 4XX -0.00068 -0.00036 0.00007 0.00044 0.00034 185 4YY -0.00040 0.00005 0.00073 -0.00091 -0.00097 186 4ZZ -0.00029 0.00059 -0.00020 0.00024 0.00031 187 4XY 0.00052 -0.00005 -0.00054 0.00029 -0.00033 188 4XZ 0.00029 -0.00051 0.00000 0.00004 0.00045 189 4YZ -0.00058 0.00083 -0.00078 -0.00018 -0.00035 156 157 158 159 160 156 20 H 1S 0.22463 157 2S 0.18743 0.20222 158 21 H 1S -0.04303 -0.08615 0.22445 159 2S -0.08403 -0.11336 0.17771 0.16893 160 22 O 1S 0.00787 0.00167 0.01173 0.00785 2.07570 161 2S -0.01819 -0.00373 -0.02766 -0.01903 -0.17688 162 2PX -0.01273 -0.04795 0.05271 0.09032 0.01627 163 2PY -0.01169 -0.03008 -0.01437 -0.03587 0.03766 164 2PZ -0.08069 -0.16545 0.03301 0.07926 0.00290 165 3S -0.03986 -0.01269 -0.04820 -0.02268 -0.24903 166 3PX -0.01706 -0.04529 0.04195 0.06367 0.00958 167 3PY -0.00656 -0.01877 -0.00598 -0.01932 0.02548 168 3PZ -0.07018 -0.12558 0.03308 0.06937 0.00233 169 4XX -0.00216 -0.00351 0.00742 0.00734 -0.01640 170 4YY 0.00037 -0.00155 -0.00028 -0.00301 -0.01246 171 4ZZ 0.00500 0.00488 -0.00215 -0.00255 -0.01228 172 4XY -0.00026 -0.00065 -0.00261 0.00038 0.00180 173 4XZ -0.00311 -0.00350 -0.00066 0.00082 0.00327 174 4YZ 0.00151 -0.00339 0.00008 0.00085 -0.00120 175 23 O 1S 0.00787 0.00167 0.01173 0.00785 0.00084 176 2S -0.01819 -0.00373 -0.02766 -0.01903 -0.00143 177 2PX -0.01273 -0.04795 0.05271 0.09032 0.00624 178 2PY 0.01169 0.03008 0.01437 0.03587 -0.01202 179 2PZ -0.08069 -0.16545 0.03301 0.07927 -0.00839 180 3S -0.03986 -0.01269 -0.04820 -0.02268 -0.01291 181 3PX -0.01706 -0.04529 0.04195 0.06367 0.00828 182 3PY 0.00656 0.01877 0.00598 0.01932 -0.00557 183 3PZ -0.07018 -0.12558 0.03308 0.06937 -0.00919 184 4XX -0.00216 -0.00351 0.00742 0.00734 0.00051 185 4YY 0.00037 -0.00155 -0.00028 -0.00301 0.00034 186 4ZZ 0.00500 0.00488 -0.00215 -0.00255 -0.00035 187 4XY 0.00026 0.00065 0.00261 -0.00038 -0.00082 188 4XZ -0.00311 -0.00350 -0.00066 0.00082 -0.00009 189 4YZ -0.00151 0.00339 -0.00008 -0.00085 0.00052 161 162 163 164 165 161 2S 0.49751 162 2PX -0.03434 0.59357 163 2PY -0.06776 0.02540 0.66305 164 2PZ -0.01141 0.11813 -0.05579 0.77395 165 3S 0.59811 -0.07565 -0.21876 0.00917 0.77606 166 3PX -0.01952 0.35455 0.03282 0.14226 -0.04601 167 3PY -0.04635 0.04031 0.42792 -0.05722 -0.14359 168 3PZ -0.00964 0.12263 -0.05871 0.52625 0.00766 169 4XX -0.00052 0.01634 -0.00371 0.00215 -0.00189 170 4YY -0.00864 -0.00272 0.03949 -0.00557 -0.01890 171 4ZZ -0.00924 -0.00385 -0.00485 0.00109 -0.01040 172 4XY -0.00393 0.02422 0.01052 0.00325 -0.00688 173 4XZ -0.00697 0.00248 -0.00097 0.01143 -0.00708 174 4YZ 0.00237 0.00393 0.00104 0.02937 0.00239 175 23 O 1S -0.00143 0.00624 0.01202 -0.00839 -0.01291 176 2S 0.00289 -0.01205 -0.03130 0.01723 0.02675 177 2PX -0.01205 -0.02507 -0.00014 -0.01257 -0.04603 178 2PY 0.03130 0.00014 0.13287 -0.01061 0.06305 179 2PZ 0.01723 -0.01256 0.01061 -0.00753 0.06491 180 3S 0.02675 -0.04603 -0.06305 0.06491 0.08478 181 3PX -0.01765 -0.02110 0.00275 -0.02900 -0.03777 182 3PY 0.01471 -0.00267 0.10340 -0.01718 0.03335 183 3PZ 0.01916 -0.01809 0.00632 0.00078 0.05441 184 4XX -0.00093 0.00306 -0.00349 0.00036 -0.00171 185 4YY -0.00120 -0.00030 0.00273 0.00124 -0.00544 186 4ZZ 0.00087 0.00013 -0.00092 -0.00455 0.00139 187 4XY 0.00201 0.00080 0.00381 0.00076 0.00266 188 4XZ 0.00042 -0.00103 0.00259 0.00109 0.00033 189 4YZ -0.00111 0.00026 -0.00045 -0.00157 -0.00216 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.03266 0.27957 168 3PZ 0.12081 -0.05029 0.36459 169 4XX 0.00936 -0.00140 0.00280 0.00111 170 4YY -0.00073 0.02510 -0.00536 -0.00030 0.00279 171 4ZZ -0.00228 -0.00331 0.00057 -0.00002 -0.00008 172 4XY 0.01428 0.00753 0.00360 0.00044 0.00041 173 4XZ 0.00224 -0.00090 0.00763 -0.00002 0.00000 174 4YZ 0.00511 -0.00008 0.01933 0.00004 0.00000 175 23 O 1S 0.00828 0.00557 -0.00919 0.00051 0.00034 176 2S -0.01765 -0.01471 0.01916 -0.00093 -0.00120 177 2PX -0.02110 0.00267 -0.01809 0.00306 -0.00030 178 2PY -0.00275 0.10340 -0.00632 0.00349 -0.00273 179 2PZ -0.02900 0.01718 0.00078 0.00036 0.00124 180 3S -0.03777 -0.03335 0.05441 -0.00171 -0.00544 181 3PX -0.01944 0.00464 -0.02431 0.00174 0.00064 182 3PY -0.00463 0.07772 -0.01105 0.00183 -0.00049 183 3PZ -0.02431 0.01105 0.00481 0.00058 0.00023 184 4XX 0.00174 -0.00183 0.00058 0.00044 -0.00028 185 4YY 0.00064 0.00049 0.00023 -0.00028 0.00083 186 4ZZ -0.00032 -0.00031 -0.00343 0.00003 -0.00018 187 4XY 0.00113 0.00288 0.00083 0.00010 0.00010 188 4XZ -0.00062 0.00160 0.00065 -0.00003 0.00013 189 4YZ 0.00087 -0.00067 -0.00084 0.00002 -0.00013 171 172 173 174 175 171 4ZZ 0.00070 172 4XY -0.00027 0.00149 173 4XZ 0.00000 0.00013 0.00051 174 4YZ 0.00008 0.00003 0.00037 0.00133 175 23 O 1S -0.00035 0.00082 -0.00009 -0.00052 2.07570 176 2S 0.00087 -0.00201 0.00042 0.00111 -0.17688 177 2PX 0.00013 -0.00080 -0.00103 -0.00026 0.01627 178 2PY 0.00092 0.00381 -0.00259 -0.00045 -0.03766 179 2PZ -0.00455 -0.00076 0.00109 0.00157 0.00290 180 3S 0.00139 -0.00266 0.00033 0.00216 -0.24903 181 3PX -0.00032 -0.00113 -0.00062 -0.00087 0.00957 182 3PY 0.00031 0.00288 -0.00160 -0.00067 -0.02548 183 3PZ -0.00343 -0.00083 0.00065 0.00084 0.00233 184 4XX 0.00003 -0.00010 -0.00003 -0.00002 -0.01640 185 4YY -0.00018 -0.00010 0.00013 0.00013 -0.01246 186 4ZZ 0.00011 -0.00004 -0.00006 -0.00005 -0.01228 187 4XY 0.00004 -0.00026 -0.00004 0.00014 -0.00180 188 4XZ -0.00006 0.00004 0.00003 0.00004 0.00327 189 4YZ 0.00005 0.00014 -0.00004 -0.00031 0.00120 176 177 178 179 180 176 2S 0.49751 177 2PX -0.03434 0.59357 178 2PY 0.06776 -0.02540 0.66305 179 2PZ -0.01141 0.11813 0.05579 0.77395 180 3S 0.59811 -0.07564 0.21877 0.00917 0.77606 181 3PX -0.01952 0.35455 -0.03282 0.14227 -0.04601 182 3PY 0.04635 -0.04031 0.42792 0.05722 0.14359 183 3PZ -0.00964 0.12264 0.05870 0.52625 0.00767 184 4XX -0.00052 0.01634 0.00371 0.00215 -0.00189 185 4YY -0.00864 -0.00272 -0.03950 -0.00557 -0.01890 186 4ZZ -0.00924 -0.00385 0.00485 0.00109 -0.01040 187 4XY 0.00393 -0.02422 0.01052 -0.00325 0.00688 188 4XZ -0.00697 0.00248 0.00097 0.01143 -0.00708 189 4YZ -0.00237 -0.00393 0.00104 -0.02937 -0.00239 181 182 183 184 185 181 3PX 0.22228 182 3PY -0.03266 0.27957 183 3PZ 0.12081 0.05029 0.36459 184 4XX 0.00936 0.00140 0.00280 0.00111 185 4YY -0.00073 -0.02510 -0.00536 -0.00030 0.00279 186 4ZZ -0.00228 0.00331 0.00057 -0.00002 -0.00008 187 4XY -0.01428 0.00753 -0.00360 -0.00044 -0.00041 188 4XZ 0.00224 0.00090 0.00763 -0.00002 0.00000 189 4YZ -0.00511 -0.00008 -0.01933 -0.00004 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00027 0.00149 188 4XZ 0.00000 -0.00013 0.00051 189 4YZ -0.00008 0.00003 -0.00037 0.00133 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05162 2 2S -0.01180 0.30577 3 2PX 0.00000 0.00000 0.39274 4 2PY 0.00000 0.00000 0.00000 0.38064 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40359 6 3S -0.03506 0.23531 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 10 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 11 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 12 4ZZ -0.00139 -0.00045 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 -0.00013 -0.00072 -0.00010 -0.00019 17 2S -0.00011 0.00313 0.01613 0.00226 0.00421 18 2PX -0.00073 0.01492 0.03453 0.00790 0.01342 19 2PY -0.00012 0.00237 0.00738 -0.00065 0.00200 20 2PZ -0.00019 0.00424 0.01316 0.00211 -0.00012 21 3S 0.00011 0.00171 0.01476 0.00097 0.00464 22 3PX -0.00085 0.01067 0.01004 0.00580 0.00899 23 3PY -0.00028 0.00247 0.00194 -0.00111 0.00093 24 3PZ -0.00016 0.00252 0.00712 0.00147 -0.00133 25 4XX -0.00005 0.00116 -0.00043 0.00061 0.00105 26 4YY 0.00000 -0.00021 -0.00022 -0.00001 -0.00008 27 4ZZ 0.00000 -0.00015 -0.00017 0.00005 -0.00012 28 4XY -0.00002 0.00043 0.00070 0.00014 0.00030 29 4XZ -0.00004 0.00080 0.00116 0.00031 -0.00003 30 4YZ -0.00001 0.00013 0.00035 0.00003 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00005 -0.00011 -0.00001 33 2PX 0.00000 -0.00004 -0.00003 -0.00018 -0.00001 34 2PY 0.00000 -0.00009 -0.00006 -0.00028 -0.00001 35 2PZ 0.00000 -0.00002 -0.00002 -0.00004 0.00000 36 3S 0.00001 -0.00020 0.00019 -0.00063 0.00004 37 3PX 0.00003 -0.00060 -0.00026 -0.00214 -0.00042 38 3PY 0.00006 -0.00092 0.00163 -0.00083 0.00046 39 3PZ 0.00001 -0.00019 -0.00046 -0.00054 -0.00010 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00004 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 -0.00014 0.00000 -0.00106 0.00000 47 2S -0.00014 0.00373 0.00000 0.02281 0.00000 48 2PX 0.00000 0.00000 0.00064 0.00000 0.00000 49 2PY -0.00106 0.02281 0.00000 0.07778 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00034 51 3S 0.00021 0.00370 0.00000 0.02794 0.00000 52 3PX 0.00000 0.00000 -0.00100 0.00000 0.00000 53 3PY -0.00137 0.01944 0.00000 0.03485 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 55 4XX 0.00000 -0.00021 0.00000 -0.00064 0.00000 56 4YY -0.00011 0.00256 0.00000 0.00260 0.00000 57 4ZZ 0.00000 -0.00025 0.00000 -0.00060 0.00000 58 4XY 0.00000 0.00000 0.00107 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 0.00111 61 5 H 1S -0.00174 0.02877 0.06122 0.01187 0.02511 62 2S -0.00075 0.01243 0.03924 0.00703 0.01575 63 6 H 1S -0.00167 0.02732 0.00018 0.01172 0.08557 64 2S -0.00050 0.00892 0.00015 0.00712 0.05674 65 7 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 66 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 67 8 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 68 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00016 71 2PX 0.00000 -0.00009 0.00001 0.00000 -0.00006 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 73 2PZ 0.00000 -0.00013 -0.00021 0.00000 -0.00029 74 3S 0.00005 -0.00043 0.00016 -0.00002 -0.00170 75 3PX 0.00010 -0.00166 -0.00029 0.00003 -0.00116 76 3PY 0.00000 -0.00006 -0.00009 0.00006 -0.00018 77 3PZ 0.00011 -0.00114 -0.00013 -0.00005 -0.00212 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00003 0.00000 0.00004 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00007 0.00012 0.00002 0.00020 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00002 -0.00002 0.00001 -0.00004 89 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 90 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 3S 0.00001 -0.00032 -0.00065 -0.00025 -0.00035 92 3PX 0.00004 -0.00082 -0.00038 0.00020 -0.00116 93 3PY 0.00000 -0.00019 -0.00037 0.00006 -0.00058 94 3PZ 0.00001 -0.00024 -0.00063 -0.00045 -0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00004 0.00029 0.00001 105 14 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 106 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 113 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 114 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 115 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 126 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 127 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 128 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 129 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 130 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 131 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 132 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 133 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00001 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.32721 7 3PX 0.00000 0.09913 8 3PY 0.00000 0.00000 0.08829 9 3PZ 0.00000 0.00000 0.00000 0.08414 10 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 11 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 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 0.00085 -0.00051 -0.00014 -0.00010 -0.00004 17 2S -0.00009 0.01228 0.00104 0.00265 0.00109 18 2PX 0.02605 0.01374 0.00563 0.01014 -0.00020 19 2PY 0.00557 0.00465 0.00063 0.00112 0.00060 20 2PZ 0.00573 0.00861 0.00152 -0.00208 0.00118 21 3S -0.02238 0.00107 -0.00094 -0.00084 0.00178 22 3PX 0.01887 0.00056 0.00490 0.00826 0.00007 23 3PY 0.00289 0.00016 0.00000 -0.00001 0.00042 24 3PZ 0.00113 0.00486 0.00117 -0.00056 0.00084 25 4XX 0.00231 -0.00013 0.00051 0.00086 0.00009 26 4YY -0.00118 -0.00056 -0.00020 -0.00017 -0.00005 27 4ZZ -0.00022 -0.00002 -0.00005 -0.00040 -0.00005 28 4XY 0.00028 0.00012 0.00019 0.00010 -0.00003 29 4XZ 0.00063 0.00020 0.00013 0.00009 -0.00006 30 4YZ 0.00008 0.00010 0.00003 -0.00001 0.00002 31 3 C 1S -0.00001 0.00000 0.00006 0.00000 0.00000 32 2S -0.00088 -0.00076 -0.00184 -0.00017 0.00000 33 2PX -0.00011 -0.00016 -0.00214 -0.00016 0.00000 34 2PY -0.00362 -0.00068 -0.00406 -0.00012 0.00000 35 2PZ -0.00032 -0.00034 -0.00036 -0.00004 0.00000 36 3S -0.00237 -0.00003 -0.00207 -0.00003 0.00000 37 3PX -0.00061 -0.00003 -0.00462 -0.00083 0.00001 38 3PY -0.00770 0.00167 -0.00357 0.00040 0.00008 39 3PZ -0.00116 -0.00120 -0.00075 -0.00056 0.00001 40 4XX -0.00007 0.00000 -0.00020 0.00000 0.00000 41 4YY 0.00030 0.00003 0.00049 0.00000 0.00000 42 4ZZ -0.00007 -0.00002 -0.00012 0.00000 0.00000 43 4XY 0.00005 0.00001 0.00014 0.00001 0.00000 44 4XZ 0.00002 0.00001 -0.00004 -0.00001 0.00000 45 4YZ 0.00001 0.00000 0.00004 0.00000 0.00000 46 4 C 1S 0.00021 0.00000 -0.00137 0.00000 0.00000 47 2S 0.00370 0.00000 0.01944 0.00000 -0.00021 48 2PX 0.00000 -0.00100 0.00000 0.00000 0.00000 49 2PY 0.02794 0.00000 0.03485 0.00000 -0.00064 50 2PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 51 3S -0.00226 0.00000 0.01737 0.00000 -0.00102 52 3PX 0.00000 -0.00353 0.00000 0.00000 0.00000 53 3PY 0.01737 0.00000 0.01562 0.00000 -0.00161 54 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 55 4XX -0.00102 0.00000 -0.00161 0.00000 0.00001 56 4YY 0.00387 0.00000 0.00192 0.00000 -0.00002 57 4ZZ -0.00118 0.00000 -0.00119 0.00000 0.00000 58 4XY 0.00000 0.00077 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 0.00070 0.00000 61 5 H 1S 0.03122 0.04124 0.00817 0.01469 0.00251 62 2S 0.00176 0.04229 0.00723 0.01413 0.00307 63 6 H 1S 0.03240 0.00012 0.00743 0.05374 -0.00095 64 2S 0.00322 0.00017 0.00654 0.05372 -0.00273 65 7 H 1S -0.00151 -0.00106 -0.00244 -0.00017 0.00000 66 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 67 8 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 68 2S -0.00771 0.00002 -0.00733 -0.00330 0.00020 69 9 C 1S 0.00006 0.00006 0.00000 0.00014 0.00000 70 2S -0.00085 -0.00091 0.00005 -0.00171 0.00000 71 2PX -0.00206 -0.00001 0.00011 0.00055 0.00000 72 2PY -0.00001 0.00003 -0.00001 -0.00007 0.00000 73 2PZ -0.00163 -0.00248 0.00008 -0.00122 -0.00001 74 3S 0.00186 0.00145 0.00009 -0.00248 -0.00007 75 3PX -0.00884 -0.00023 0.00028 -0.00032 -0.00006 76 3PY -0.00024 -0.00013 0.00044 -0.00030 -0.00001 77 3PZ -0.00139 -0.00043 0.00001 -0.00166 -0.00015 78 4XX 0.00007 0.00002 0.00000 0.00013 0.00000 79 4YY -0.00007 -0.00005 0.00000 -0.00007 0.00000 80 4ZZ 0.00004 0.00018 0.00000 0.00002 0.00000 81 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 82 4XZ 0.00010 0.00009 0.00000 0.00014 0.00000 83 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 84 10 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 85 2S 0.00067 0.00101 0.00016 0.00064 0.00001 86 11 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 87 2S -0.00030 -0.00013 -0.00024 -0.00008 0.00000 88 2PX -0.00104 -0.00026 0.00052 -0.00044 0.00000 89 2PY -0.00010 -0.00028 0.00005 -0.00002 0.00000 90 2PZ -0.00041 -0.00003 -0.00059 -0.00017 0.00000 91 3S -0.00325 -0.00239 -0.00143 -0.00097 -0.00002 92 3PX -0.00537 -0.00034 0.00191 -0.00176 -0.00002 93 3PY -0.00120 -0.00114 -0.00001 -0.00099 -0.00005 94 3PZ -0.00133 -0.00124 -0.00146 -0.00015 0.00000 95 4XX 0.00002 0.00001 0.00001 0.00001 0.00000 96 4YY 0.00003 0.00000 0.00003 -0.00001 0.00000 97 4ZZ -0.00003 0.00000 -0.00005 0.00000 0.00000 98 4XY -0.00002 0.00000 0.00001 0.00001 0.00000 99 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 100 4YZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 103 13 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 104 2S 0.00142 0.00025 0.00284 0.00003 0.00000 105 14 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 106 2S -0.01039 -0.00556 -0.00389 -0.00161 -0.00032 107 15 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 108 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 109 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 110 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 111 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 112 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 113 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 114 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 115 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 116 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 117 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 118 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 119 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 123 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 124 17 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 125 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 126 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 127 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 128 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 129 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 130 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 131 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 132 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 133 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 134 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 135 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 136 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 137 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 140 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 147 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 148 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 0.00000 0.00000 0.00000 162 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 163 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 165 3S 0.00017 0.00052 0.00002 0.00000 0.00000 166 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 167 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 168 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 182 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00013 0.00143 13 4XY 0.00000 0.00000 0.00086 14 4XZ 0.00000 0.00000 0.00000 0.00088 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 16 2 C 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 17 2S -0.00016 -0.00012 0.00046 0.00072 0.00012 18 2PX -0.00034 -0.00013 0.00067 0.00111 0.00030 19 2PY -0.00001 0.00002 0.00013 0.00027 0.00004 20 2PZ -0.00009 -0.00012 0.00030 -0.00003 0.00000 21 3S -0.00030 -0.00059 0.00019 0.00035 0.00005 22 3PX -0.00051 -0.00017 0.00010 0.00014 0.00011 23 3PY -0.00029 -0.00002 0.00026 0.00003 0.00007 24 3PZ -0.00014 -0.00039 0.00009 0.00007 0.00001 25 4XX -0.00004 -0.00004 -0.00004 -0.00008 0.00002 26 4YY 0.00002 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 28 4XY 0.00000 -0.00002 -0.00001 0.00003 0.00000 29 4XZ -0.00001 0.00000 0.00002 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 36 3S 0.00002 -0.00002 0.00003 0.00000 0.00002 37 3PX -0.00003 0.00004 0.00005 0.00000 0.00005 38 3PY 0.00003 -0.00008 0.00003 0.00001 0.00001 39 3PZ -0.00002 0.00001 0.00004 0.00000 -0.00001 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 -0.00011 0.00000 0.00000 0.00000 0.00000 47 2S 0.00256 -0.00025 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 49 2PY 0.00260 -0.00060 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00111 51 3S 0.00387 -0.00118 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 53 3PY 0.00192 -0.00119 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00070 55 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 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 -0.00015 61 5 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 62 2S -0.00133 -0.00096 0.00030 0.00053 0.00013 63 6 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 64 2S -0.00148 0.00562 0.00000 0.00002 0.00044 65 7 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 66 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 67 8 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 68 2S -0.00015 0.00001 0.00000 0.00000 0.00030 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00002 0.00000 0.00001 0.00000 71 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00006 0.00000 0.00006 0.00000 74 3S -0.00007 0.00024 0.00000 0.00007 0.00000 75 3PX -0.00010 0.00029 0.00000 0.00004 0.00000 76 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00003 77 3PZ -0.00009 0.00036 0.00000 0.00014 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00002 0.00003 0.00000 -0.00002 -0.00001 92 3PX -0.00004 0.00012 0.00000 0.00000 0.00002 93 3PY 0.00003 0.00002 0.00000 -0.00001 0.00001 94 3PZ -0.00002 0.00004 0.00001 -0.00001 -0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 106 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 113 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 130 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 131 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 132 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05297 17 2S -0.01121 0.30955 18 2PX 0.00000 0.00000 0.38625 19 2PY 0.00000 0.00000 0.00000 0.41093 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 21 3S -0.04033 0.24198 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09288 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 25 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 26 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00461 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00011 -0.00078 0.00000 -0.00078 0.00000 37 3PX 0.00000 0.00000 -0.00092 0.00000 0.00000 38 3PY 0.00016 -0.00021 0.00000 0.00275 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00002 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 -0.00002 -0.00004 -0.00009 -0.00002 48 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 49 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 50 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 51 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 52 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00034 53 3PY 0.00006 -0.00184 -0.00214 -0.00406 -0.00036 54 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 61 5 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 62 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 63 6 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 64 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00009 0.00015 0.00014 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00008 0.00006 0.00014 0.00013 69 9 C 1S 0.00000 -0.00018 -0.00001 -0.00025 -0.00122 70 2S -0.00021 0.00513 0.00014 0.00463 0.02437 71 2PX -0.00001 0.00013 0.00348 0.00007 0.00044 72 2PY -0.00024 0.00492 0.00010 -0.00068 0.01765 73 2PZ -0.00110 0.02095 0.00043 0.01442 0.05343 74 3S 0.00091 0.00096 -0.00013 0.00839 0.02064 75 3PX -0.00001 0.00014 0.00201 0.00005 0.00011 76 3PY -0.00032 0.00241 0.00012 0.00031 0.01294 77 3PZ 0.00013 0.01071 -0.00006 0.00629 0.01256 78 4XX 0.00000 -0.00015 0.00000 -0.00008 -0.00042 79 4YY 0.00000 -0.00024 0.00000 -0.00010 -0.00058 80 4ZZ -0.00008 0.00180 0.00004 0.00148 0.00034 81 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 82 4XZ 0.00000 0.00002 0.00100 0.00002 0.00003 83 4YZ -0.00006 0.00096 0.00002 0.00001 0.00180 84 10 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 85 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00020 88 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 89 2PY 0.00000 -0.00027 0.00000 -0.00049 -0.00040 90 2PZ 0.00000 -0.00009 0.00000 -0.00008 -0.00012 91 3S -0.00003 -0.00100 0.00005 -0.00488 0.00031 92 3PX 0.00000 -0.00001 -0.00137 -0.00001 0.00001 93 3PY 0.00006 -0.00213 0.00001 -0.00454 0.00090 94 3PZ -0.00007 -0.00048 0.00002 -0.00033 0.00056 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00003 0.00000 0.00008 0.00009 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00010 0.00000 0.00017 0.00034 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00003 0.00000 0.00008 0.00000 105 14 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 106 2S -0.00123 0.01170 0.00001 0.06337 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 109 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 110 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 111 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 112 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 113 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 114 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 115 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00009 0.00009 0.00016 0.00018 124 17 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 125 2S -0.00015 0.00373 0.01500 0.00263 0.00774 126 2PX -0.00057 0.01179 0.01888 0.00670 0.01836 127 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 128 2PZ -0.00039 0.00800 0.02103 0.00368 0.00376 129 3S 0.00079 0.00407 0.01666 0.00504 0.00745 130 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 131 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 132 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 133 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 134 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 135 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 136 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 137 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 138 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 139 18 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 140 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00017 0.00002 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 148 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 162 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 165 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 166 3PX 0.00005 -0.00152 -0.00521 -0.00004 -0.00015 167 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 168 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 169 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.38163 22 3PX 0.00000 0.07566 23 3PY 0.00000 0.00000 0.08385 24 3PZ 0.00000 0.00000 0.00000 0.08323 25 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 26 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 27 4ZZ -0.00415 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00011 0.00000 0.00016 0.00000 0.00000 32 2S -0.00078 0.00000 -0.00021 0.00000 0.00000 33 2PX 0.00000 -0.00092 0.00000 0.00000 0.00000 34 2PY -0.00078 0.00000 0.00275 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 36 3S -0.00189 0.00000 0.00285 0.00000 -0.00002 37 3PX 0.00000 -0.00322 0.00000 0.00000 0.00000 38 3PY 0.00285 0.00000 0.01044 0.00000 -0.00004 39 3PZ 0.00000 0.00000 0.00000 -0.00112 0.00000 40 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 41 4YY 0.00001 0.00000 -0.00004 0.00000 0.00000 42 4ZZ -0.00002 0.00000 -0.00009 0.00000 0.00000 43 4XY 0.00000 -0.00005 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 -0.00006 0.00000 46 4 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 47 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 48 2PX 0.00019 -0.00026 0.00164 -0.00046 0.00000 49 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 50 2PZ 0.00004 -0.00042 0.00046 -0.00010 0.00000 51 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 52 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 53 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 54 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 55 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 56 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 57 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 58 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 61 5 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 62 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 63 6 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 64 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 65 7 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 66 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 67 8 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 68 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 69 9 C 1S -0.00042 -0.00001 -0.00057 -0.00148 0.00000 70 2S 0.00704 0.00009 0.00561 0.01735 -0.00032 71 2PX -0.00006 0.00436 -0.00007 0.00021 0.00001 72 2PY 0.00405 0.00007 -0.00177 0.01127 -0.00010 73 2PZ 0.02769 0.00015 0.00829 0.01598 -0.00068 74 3S -0.02336 -0.00021 0.00374 0.01533 -0.00044 75 3PX 0.00006 0.00314 -0.00004 -0.00005 -0.00002 76 3PY 0.00241 0.00009 -0.00099 0.00955 -0.00046 77 3PZ 0.00602 -0.00010 0.00218 0.00242 -0.00073 78 4XX -0.00041 -0.00001 -0.00017 -0.00037 0.00001 79 4YY -0.00047 0.00000 -0.00043 -0.00084 0.00000 80 4ZZ 0.00247 0.00002 0.00082 0.00023 0.00000 81 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 82 4XZ 0.00000 0.00052 0.00000 0.00001 0.00000 83 4YZ 0.00061 0.00000 0.00009 0.00027 -0.00003 84 10 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 85 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 86 11 C 1S 0.00005 0.00000 0.00009 0.00012 0.00000 87 2S -0.00090 -0.00001 -0.00145 -0.00192 0.00000 88 2PX 0.00000 -0.00078 -0.00002 -0.00003 0.00000 89 2PY -0.00175 -0.00003 -0.00024 -0.00367 0.00000 90 2PZ -0.00140 -0.00001 -0.00009 -0.00081 0.00000 91 3S -0.00069 0.00009 -0.00819 -0.00021 -0.00006 92 3PX -0.00001 -0.00305 -0.00003 -0.00005 0.00000 93 3PY -0.00304 0.00000 -0.00219 -0.00061 -0.00018 94 3PZ -0.00188 0.00004 -0.00050 0.00006 -0.00001 95 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4YY 0.00005 0.00000 0.00010 0.00010 0.00000 97 4ZZ 0.00004 0.00000 0.00009 0.00007 0.00000 98 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 100 4YZ 0.00022 0.00000 0.00020 0.00016 0.00000 101 12 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 102 2S 0.00116 0.00001 0.00093 0.00243 0.00000 103 13 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 104 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 105 14 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 106 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 107 15 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 108 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 109 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 110 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 111 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 112 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 113 3PX -0.00019 -0.00005 0.00022 -0.00105 -0.00004 114 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 115 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 116 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 117 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 118 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 119 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 120 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 121 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 122 16 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 123 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 124 17 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 125 2S 0.00179 0.00996 0.00170 0.00677 0.00073 126 2PX 0.01511 0.00395 0.00429 0.01059 -0.00018 127 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 128 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 129 3S -0.01269 0.00673 0.00127 0.00431 0.00128 130 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 131 3PY 0.00207 0.00447 -0.00078 0.00323 0.00025 132 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 133 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 134 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 135 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 136 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 137 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 138 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 139 18 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 140 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 143 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 144 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 145 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 146 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 147 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 148 3PY -0.00052 0.00027 0.00000 0.00001 -0.00001 149 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 150 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 151 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 153 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 157 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 160 22 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 161 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 162 2PX -0.00308 -0.00290 -0.00023 -0.00031 0.00002 163 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 164 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 165 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 166 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 167 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 168 3PZ -0.00468 -0.00121 -0.00027 0.00400 0.00004 169 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 170 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 171 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 172 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 173 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 178 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 181 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 182 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 183 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00024 0.00140 28 4XY 0.00000 0.00000 0.00063 29 4XZ 0.00000 0.00000 0.00000 0.00119 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 38 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 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 0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 52 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 53 3PY 0.00049 -0.00012 0.00014 -0.00004 0.00004 54 3PZ 0.00000 0.00000 0.00001 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 63 6 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 64 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 69 9 C 1S 0.00001 -0.00010 0.00000 0.00000 -0.00006 70 2S -0.00022 0.00209 0.00001 0.00003 0.00101 71 2PX 0.00000 0.00005 0.00020 0.00111 0.00002 72 2PY -0.00009 0.00148 0.00000 0.00002 0.00001 73 2PZ -0.00026 0.00077 0.00002 0.00005 0.00187 74 3S -0.00143 0.00323 0.00000 0.00001 0.00043 75 3PX 0.00000 0.00005 0.00013 0.00110 0.00000 76 3PY -0.00020 0.00096 0.00000 0.00000 -0.00004 77 3PZ -0.00065 0.00070 0.00000 0.00001 0.00019 78 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 79 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 80 4ZZ -0.00013 0.00009 0.00000 0.00000 -0.00006 81 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 82 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 83 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 84 10 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 85 2S -0.00021 0.00020 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 88 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 89 2PY 0.00009 -0.00001 0.00000 0.00000 0.00010 90 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 91 3S 0.00038 -0.00010 0.00000 0.00000 0.00011 92 3PX 0.00000 0.00001 0.00003 0.00021 0.00000 93 3PY 0.00052 -0.00010 0.00000 0.00000 0.00016 94 3PZ 0.00002 0.00003 0.00000 0.00000 0.00004 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 -0.00002 0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 106 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 113 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 115 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 125 2S -0.00020 0.00007 0.00040 0.00121 0.00023 126 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 127 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 128 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 129 3S -0.00096 0.00030 0.00023 0.00074 0.00011 130 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 131 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 132 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 133 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 134 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 135 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 136 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 137 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 138 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 140 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 166 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05297 32 2S -0.01121 0.30955 33 2PX 0.00000 0.00000 0.38625 34 2PY 0.00000 0.00000 0.00000 0.41093 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 36 3S -0.04033 0.24198 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09287 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 40 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00461 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 -0.00011 -0.00073 -0.00012 -0.00019 47 2S -0.00013 0.00313 0.01492 0.00237 0.00424 48 2PX -0.00072 0.01613 0.03453 0.00738 0.01316 49 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 50 2PZ -0.00019 0.00421 0.01342 0.00200 -0.00012 51 3S 0.00085 -0.00009 0.02605 0.00557 0.00573 52 3PX -0.00051 0.01228 0.01374 0.00465 0.00861 53 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 54 3PZ -0.00010 0.00265 0.01014 0.00112 -0.00208 55 4XX -0.00004 0.00109 -0.00020 0.00060 0.00118 56 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 57 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 58 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 59 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 60 4YZ -0.00001 0.00012 0.00030 0.00004 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00015 0.00014 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00008 0.00006 0.00014 0.00013 65 7 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 66 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 67 8 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 68 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00020 71 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 72 2PY 0.00000 -0.00027 0.00000 -0.00049 -0.00040 73 2PZ 0.00000 -0.00009 0.00000 -0.00008 -0.00012 74 3S -0.00003 -0.00100 0.00005 -0.00488 0.00031 75 3PX 0.00000 -0.00001 -0.00137 -0.00001 0.00001 76 3PY 0.00006 -0.00213 0.00001 -0.00454 0.00090 77 3PZ -0.00007 -0.00048 0.00002 -0.00033 0.00056 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00003 0.00000 0.00008 0.00009 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00010 0.00000 0.00017 0.00034 86 11 C 1S 0.00000 -0.00018 -0.00001 -0.00025 -0.00122 87 2S -0.00021 0.00513 0.00014 0.00463 0.02437 88 2PX -0.00001 0.00013 0.00348 0.00007 0.00044 89 2PY -0.00024 0.00492 0.00010 -0.00068 0.01765 90 2PZ -0.00110 0.02095 0.00043 0.01442 0.05343 91 3S 0.00091 0.00096 -0.00013 0.00839 0.02064 92 3PX -0.00001 0.00014 0.00201 0.00005 0.00011 93 3PY -0.00032 0.00241 0.00012 0.00031 0.01294 94 3PZ 0.00013 0.01071 -0.00006 0.00629 0.01256 95 4XX 0.00000 -0.00015 0.00000 -0.00008 -0.00042 96 4YY 0.00000 -0.00024 0.00000 -0.00010 -0.00058 97 4ZZ -0.00008 0.00180 0.00004 0.00148 0.00034 98 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 99 4XZ 0.00000 0.00002 0.00100 0.00002 0.00003 100 4YZ -0.00006 0.00096 0.00002 0.00001 0.00180 101 12 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 102 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 103 13 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 104 2S -0.00123 0.01170 0.00001 0.06337 0.00010 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00003 0.00000 0.00008 0.00000 107 15 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 108 2S -0.00015 0.00373 0.01500 0.00263 0.00774 109 2PX -0.00057 0.01179 0.01888 0.00670 0.01836 110 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 111 2PZ -0.00039 0.00800 0.02103 0.00368 0.00376 112 3S 0.00079 0.00407 0.01666 0.00504 0.00745 113 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 114 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 115 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 116 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 117 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 118 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 119 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 120 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 121 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 122 16 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 123 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 126 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 127 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 128 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 129 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 130 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 131 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 132 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00009 0.00016 0.00018 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00017 0.00002 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 148 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 181 3PX 0.00005 -0.00152 -0.00521 -0.00004 -0.00015 182 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 183 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 184 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.38163 37 3PX 0.00000 0.07566 38 3PY 0.00000 0.00000 0.08385 39 3PZ 0.00000 0.00000 0.00000 0.08323 40 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00415 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 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 47 2S 0.00171 0.01067 0.00247 0.00252 0.00116 48 2PX 0.01476 0.01004 0.00194 0.00712 -0.00043 49 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 50 2PZ 0.00464 0.00899 0.00093 -0.00133 0.00105 51 3S -0.02238 0.01887 0.00289 0.00113 0.00231 52 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 53 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 54 3PZ -0.00084 0.00826 -0.00001 -0.00056 0.00086 55 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 56 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 57 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 58 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 59 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 60 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 61 5 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 62 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 63 6 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 64 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 65 7 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 66 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 67 8 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 68 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 69 9 C 1S 0.00005 0.00000 0.00009 0.00012 0.00000 70 2S -0.00090 -0.00001 -0.00145 -0.00192 0.00000 71 2PX 0.00000 -0.00078 -0.00002 -0.00003 0.00000 72 2PY -0.00175 -0.00003 -0.00024 -0.00367 0.00000 73 2PZ -0.00140 -0.00001 -0.00009 -0.00081 0.00000 74 3S -0.00069 0.00009 -0.00819 -0.00021 -0.00006 75 3PX -0.00001 -0.00305 -0.00003 -0.00005 0.00000 76 3PY -0.00304 0.00000 -0.00219 -0.00061 -0.00018 77 3PZ -0.00188 0.00004 -0.00050 0.00006 -0.00001 78 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 4YY 0.00005 0.00000 0.00010 0.00010 0.00000 80 4ZZ 0.00004 0.00000 0.00009 0.00007 0.00000 81 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 83 4YZ 0.00022 0.00000 0.00020 0.00016 0.00000 84 10 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 85 2S 0.00116 0.00001 0.00093 0.00243 0.00000 86 11 C 1S -0.00042 -0.00001 -0.00057 -0.00148 0.00000 87 2S 0.00704 0.00009 0.00561 0.01735 -0.00032 88 2PX -0.00006 0.00436 -0.00007 0.00021 0.00001 89 2PY 0.00405 0.00007 -0.00177 0.01127 -0.00010 90 2PZ 0.02769 0.00015 0.00829 0.01599 -0.00068 91 3S -0.02336 -0.00021 0.00373 0.01533 -0.00044 92 3PX 0.00006 0.00314 -0.00004 -0.00005 -0.00002 93 3PY 0.00241 0.00009 -0.00099 0.00955 -0.00046 94 3PZ 0.00602 -0.00010 0.00218 0.00242 -0.00073 95 4XX -0.00041 -0.00001 -0.00017 -0.00037 0.00001 96 4YY -0.00047 0.00000 -0.00043 -0.00084 0.00000 97 4ZZ 0.00247 0.00002 0.00082 0.00023 0.00000 98 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 99 4XZ 0.00000 0.00052 0.00000 0.00001 0.00000 100 4YZ 0.00061 0.00000 0.00009 0.00027 -0.00003 101 12 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 102 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 103 13 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 104 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 105 14 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 106 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 107 15 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 108 2S 0.00179 0.00996 0.00170 0.00677 0.00073 109 2PX 0.01511 0.00395 0.00429 0.01059 -0.00018 110 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 111 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 112 3S -0.01268 0.00673 0.00127 0.00431 0.00128 113 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 114 3PY 0.00207 0.00447 -0.00078 0.00323 0.00025 115 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 116 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 117 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 118 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 119 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 120 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 121 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 122 16 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 123 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 124 17 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 125 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 126 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 127 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 128 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 129 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 130 3PX -0.00019 -0.00005 0.00022 -0.00105 -0.00004 131 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 132 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 133 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 134 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 135 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 136 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 137 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 138 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 139 18 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 140 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 143 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 144 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 145 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 146 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 147 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 148 3PY -0.00052 0.00027 0.00000 0.00001 -0.00001 149 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 150 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 151 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 153 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 157 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 162 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 163 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 166 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 167 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 168 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 176 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 177 2PX -0.00308 -0.00290 -0.00023 -0.00031 0.00002 178 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 179 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 180 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 181 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 182 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 183 3PZ -0.00468 -0.00121 -0.00027 0.00400 0.00004 184 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 188 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00140 43 4XY 0.00000 0.00000 0.00063 44 4XZ 0.00000 0.00000 0.00000 0.00119 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 46 4 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 47 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 48 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 49 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 50 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 51 3S -0.00118 -0.00022 0.00029 0.00063 0.00008 52 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 53 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 54 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 55 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 56 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 57 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 67 8 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 68 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 71 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 72 2PY 0.00009 -0.00001 0.00000 0.00000 0.00010 73 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 74 3S 0.00038 -0.00010 0.00000 0.00000 0.00011 75 3PX 0.00000 0.00001 0.00003 0.00021 0.00000 76 3PY 0.00052 -0.00010 0.00000 0.00000 0.00016 77 3PZ 0.00002 0.00003 0.00000 0.00000 0.00004 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00001 0.00000 0.00000 0.00000 86 11 C 1S 0.00001 -0.00010 0.00000 0.00000 -0.00006 87 2S -0.00022 0.00209 0.00001 0.00003 0.00101 88 2PX 0.00000 0.00005 0.00020 0.00111 0.00002 89 2PY -0.00009 0.00148 0.00000 0.00002 0.00001 90 2PZ -0.00026 0.00077 0.00002 0.00005 0.00187 91 3S -0.00143 0.00323 0.00000 0.00001 0.00043 92 3PX 0.00000 0.00005 0.00013 0.00110 0.00000 93 3PY -0.00020 0.00096 0.00000 0.00000 -0.00004 94 3PZ -0.00065 0.00070 0.00000 0.00001 0.00019 95 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 96 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 97 4ZZ -0.00013 0.00009 0.00000 0.00000 -0.00006 98 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 99 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 100 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 101 12 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 102 2S -0.00021 0.00020 0.00000 0.00000 0.00000 103 13 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 104 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 108 2S -0.00020 0.00007 0.00040 0.00121 0.00023 109 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 110 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 111 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 112 3S -0.00096 0.00030 0.00023 0.00074 0.00011 113 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 114 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 115 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 116 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 119 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 120 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 121 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 122 16 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 123 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 130 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 131 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 132 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05162 47 2S -0.01180 0.30577 48 2PX 0.00000 0.00000 0.39274 49 2PY 0.00000 0.00000 0.00000 0.38064 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40359 51 3S -0.03506 0.23531 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 55 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 57 4ZZ -0.00139 -0.00045 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 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 62 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 63 6 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 64 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 65 7 H 1S -0.00174 0.02877 0.06122 0.01187 0.02511 66 2S -0.00075 0.01243 0.03924 0.00703 0.01575 67 8 H 1S -0.00167 0.02732 0.00018 0.01172 0.08557 68 2S -0.00050 0.00892 0.00015 0.00712 0.05674 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 -0.00002 -0.00002 0.00001 -0.00004 72 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 73 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 74 3S 0.00001 -0.00032 -0.00065 -0.00025 -0.00035 75 3PX 0.00004 -0.00082 -0.00038 0.00020 -0.00116 76 3PY 0.00000 -0.00019 -0.00037 0.00006 -0.00058 77 3PZ 0.00001 -0.00024 -0.00063 -0.00045 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00016 88 2PX 0.00000 -0.00009 0.00001 0.00000 -0.00006 89 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 90 2PZ 0.00000 -0.00013 -0.00021 0.00000 -0.00029 91 3S 0.00005 -0.00043 0.00016 -0.00002 -0.00170 92 3PX 0.00010 -0.00166 -0.00029 0.00003 -0.00116 93 3PY 0.00000 -0.00006 -0.00009 0.00005 -0.00018 94 3PZ 0.00011 -0.00114 -0.00013 -0.00005 -0.00212 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00002 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00001 0.00003 0.00000 0.00004 100 4YZ 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 0.00000 0.00007 0.00012 0.00002 0.00020 103 13 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 104 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00004 0.00029 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 109 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 112 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 113 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 116 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 126 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 127 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 130 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 131 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 132 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.32721 52 3PX 0.00000 0.09913 53 3PY 0.00000 0.00000 0.08829 54 3PZ 0.00000 0.00000 0.00000 0.08414 55 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 56 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 57 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 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 H 1S -0.00151 -0.00105 -0.00244 -0.00017 0.00000 62 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 63 6 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 64 2S -0.00771 0.00002 -0.00733 -0.00330 0.00020 65 7 H 1S 0.03122 0.04124 0.00817 0.01469 0.00251 66 2S 0.00176 0.04229 0.00723 0.01413 0.00307 67 8 H 1S 0.03240 0.00012 0.00743 0.05374 -0.00095 68 2S 0.00322 0.00017 0.00654 0.05372 -0.00273 69 9 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 70 2S -0.00030 -0.00013 -0.00024 -0.00008 0.00000 71 2PX -0.00104 -0.00026 0.00052 -0.00044 0.00000 72 2PY -0.00010 -0.00028 0.00005 -0.00002 0.00000 73 2PZ -0.00041 -0.00003 -0.00059 -0.00017 0.00000 74 3S -0.00325 -0.00239 -0.00143 -0.00097 -0.00002 75 3PX -0.00537 -0.00034 0.00191 -0.00176 -0.00002 76 3PY -0.00120 -0.00114 -0.00001 -0.00099 -0.00005 77 3PZ -0.00133 -0.00124 -0.00146 -0.00015 0.00000 78 4XX 0.00002 0.00001 0.00001 0.00001 0.00000 79 4YY 0.00003 0.00000 0.00003 -0.00001 0.00000 80 4ZZ -0.00003 0.00000 -0.00005 0.00000 0.00000 81 4XY -0.00002 0.00000 0.00001 0.00001 0.00000 82 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 83 4YZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 86 11 C 1S 0.00006 0.00006 0.00000 0.00014 0.00000 87 2S -0.00085 -0.00091 0.00005 -0.00171 0.00000 88 2PX -0.00206 -0.00001 0.00011 0.00055 0.00000 89 2PY -0.00001 0.00003 -0.00001 -0.00007 0.00000 90 2PZ -0.00163 -0.00248 0.00008 -0.00122 -0.00001 91 3S 0.00186 0.00145 0.00009 -0.00248 -0.00007 92 3PX -0.00884 -0.00023 0.00028 -0.00032 -0.00006 93 3PY -0.00024 -0.00013 0.00044 -0.00030 -0.00001 94 3PZ -0.00139 -0.00044 0.00001 -0.00166 -0.00015 95 4XX 0.00007 0.00002 0.00000 0.00013 0.00000 96 4YY -0.00007 -0.00005 0.00000 -0.00007 0.00000 97 4ZZ 0.00004 0.00018 0.00000 0.00002 0.00000 98 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 99 4XZ 0.00010 0.00009 0.00000 0.00014 0.00000 100 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 101 12 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 102 2S 0.00067 0.00101 0.00016 0.00064 0.00001 103 13 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 104 2S -0.01039 -0.00556 -0.00389 -0.00161 -0.00032 105 14 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 106 2S 0.00142 0.00025 0.00284 0.00003 0.00000 107 15 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 108 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 109 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 110 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 111 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 112 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 113 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 114 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 115 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 116 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 117 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 123 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 124 17 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 125 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 126 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 127 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 128 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 129 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 130 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 131 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 132 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 133 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 134 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 135 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 136 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 140 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 147 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 148 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 167 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00017 0.00052 0.00002 0.00000 0.00000 181 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 182 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 183 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00125 57 4ZZ -0.00013 0.00143 58 4XY 0.00000 0.00000 0.00086 59 4XZ 0.00000 0.00000 0.00000 0.00088 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 61 5 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 62 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 63 6 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 64 2S -0.00015 0.00001 0.00000 0.00000 0.00030 65 7 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 66 2S -0.00133 -0.00096 0.00030 0.00053 0.00013 67 8 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 68 2S -0.00148 0.00562 0.00000 0.00002 0.00044 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 0.00003 0.00000 -0.00002 -0.00001 75 3PX -0.00004 0.00012 0.00000 0.00000 0.00002 76 3PY 0.00003 0.00002 0.00000 -0.00001 0.00001 77 3PZ -0.00002 0.00004 0.00001 -0.00001 -0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00001 0.00000 88 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00006 0.00000 0.00006 0.00000 91 3S -0.00007 0.00024 0.00000 0.00007 0.00000 92 3PX -0.00010 0.00029 0.00000 0.00004 0.00000 93 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00003 94 3PZ -0.00009 0.00036 0.00000 0.00014 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 -0.00002 0.00000 -0.00001 0.00000 103 13 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 104 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 113 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 130 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 131 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21494 62 2S 0.11019 0.14807 63 6 H 1S -0.00049 -0.00717 0.21524 64 2S -0.00776 -0.02136 0.11416 0.16241 65 7 H 1S -0.00004 -0.00158 0.00000 0.00034 0.21494 66 2S -0.00158 -0.00666 0.00037 0.00357 0.11019 67 8 H 1S 0.00000 0.00037 -0.00003 -0.00142 -0.00049 68 2S 0.00034 0.00357 -0.00142 -0.00581 -0.00776 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00025 0.00000 0.00012 0.00000 71 2PX -0.00001 0.00004 0.00000 0.00011 0.00000 72 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 73 2PZ 0.00000 -0.00040 0.00000 0.00035 0.00000 74 3S -0.00029 -0.00196 0.00006 0.00106 0.00006 75 3PX -0.00045 0.00107 0.00002 0.00090 -0.00003 76 3PY -0.00003 -0.00003 0.00003 0.00031 -0.00002 77 3PZ -0.00037 -0.00186 0.00016 0.00208 0.00008 78 4XX 0.00000 0.00002 0.00000 -0.00001 0.00000 79 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 85 2S 0.00002 0.00046 0.00000 -0.00017 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00014 0.00000 0.00004 -0.00001 89 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00003 0.00000 -0.00001 0.00000 91 3S 0.00006 0.00072 0.00000 0.00014 -0.00029 92 3PX -0.00003 0.00104 0.00002 0.00052 -0.00045 93 3PY -0.00002 -0.00027 0.00001 0.00021 -0.00003 94 3PZ 0.00008 0.00050 0.00000 0.00003 -0.00037 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 -0.00001 0.00000 0.00002 0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00013 0.00000 -0.00015 -0.00037 105 14 H 1S -0.00001 -0.00046 0.00000 -0.00032 0.00000 106 2S -0.00037 -0.00173 -0.00028 -0.00125 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00005 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00011 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 112 3S 0.00000 -0.00006 0.00009 0.00122 0.00010 113 3PX 0.00000 0.00016 0.00004 0.00080 0.00005 114 3PY 0.00001 0.00009 -0.00002 -0.00045 0.00002 115 3PZ 0.00000 0.00001 -0.00004 -0.00028 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 123 2S 0.00000 0.00002 -0.00002 -0.00041 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 125 2S 0.00000 0.00013 -0.00001 -0.00025 0.00000 126 2PX 0.00000 0.00033 -0.00002 -0.00076 0.00000 127 2PY 0.00000 0.00002 0.00000 0.00002 0.00000 128 2PZ 0.00000 0.00003 0.00000 0.00023 0.00000 129 3S 0.00010 0.00161 -0.00073 -0.00308 0.00000 130 3PX 0.00005 0.00102 -0.00014 -0.00045 0.00000 131 3PY 0.00002 0.00019 -0.00008 -0.00014 0.00001 132 3PZ 0.00003 0.00028 -0.00002 0.00025 0.00000 133 4XX 0.00000 -0.00002 0.00000 -0.00010 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00061 0.00000 140 2S 0.00000 -0.00023 0.00053 0.00540 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00001 0.00000 166 3PX 0.00000 -0.00005 0.00000 0.00009 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.14807 67 8 H 1S -0.00717 0.21524 68 2S -0.02136 0.11416 0.16241 69 9 C 1S 0.00000 0.00000 0.00000 2.05401 70 2S 0.00001 0.00000 0.00000 -0.01372 0.32541 71 2PX 0.00014 0.00000 0.00004 0.00000 0.00000 72 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00003 0.00000 -0.00001 0.00000 0.00000 74 3S 0.00072 0.00000 0.00014 -0.03117 0.21191 75 3PX 0.00104 0.00002 0.00052 0.00000 0.00000 76 3PY -0.00027 0.00001 0.00021 0.00000 0.00000 77 3PZ 0.00050 0.00000 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00086 -0.01125 79 4YY 0.00000 0.00000 0.00000 -0.00138 -0.00113 80 4ZZ 0.00001 0.00000 0.00000 -0.00149 0.00043 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00206 0.03214 85 2S -0.00001 0.00000 0.00002 -0.00147 0.01443 86 11 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00078 87 2S -0.00025 0.00000 0.00012 -0.00078 0.01351 88 2PX 0.00004 0.00000 0.00011 0.00000 0.00000 89 2PY 0.00001 0.00000 0.00002 -0.00375 0.04894 90 2PZ -0.00040 0.00000 0.00035 0.00000 0.00000 91 3S -0.00196 0.00006 0.00106 -0.00011 0.01027 92 3PX 0.00107 0.00002 0.00090 0.00000 0.00000 93 3PY -0.00003 0.00003 0.00031 -0.00167 0.02432 94 3PZ -0.00186 0.00016 0.00208 0.00000 0.00000 95 4XX 0.00002 0.00000 -0.00001 0.00000 -0.00047 96 4YY -0.00001 0.00000 0.00000 -0.00032 0.00361 97 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00078 98 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00003 0.00000 0.00000 0.00000 -0.00019 102 2S 0.00046 0.00000 -0.00017 0.00021 -0.00271 103 13 H 1S -0.00046 0.00000 -0.00032 0.00000 0.00000 104 2S -0.00173 -0.00028 -0.00125 0.00000 0.00013 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 106 2S -0.00013 0.00000 -0.00015 0.00012 -0.00190 107 15 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2S 0.00013 -0.00001 -0.00025 0.00000 0.00000 109 2PX 0.00033 -0.00002 -0.00076 0.00000 0.00000 110 2PY 0.00002 0.00000 0.00002 0.00000 0.00000 111 2PZ 0.00003 0.00000 0.00023 0.00000 -0.00001 112 3S 0.00161 -0.00073 -0.00308 0.00001 -0.00036 113 3PX 0.00102 -0.00014 -0.00045 0.00001 -0.00005 114 3PY 0.00019 -0.00008 -0.00014 0.00001 -0.00025 115 3PZ 0.00028 -0.00002 0.00025 0.00000 -0.00023 116 4XX -0.00002 0.00000 -0.00010 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00006 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00002 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00061 0.00000 0.00000 123 2S -0.00023 0.00053 0.00540 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00005 0.00000 -0.00004 126 2PX 0.00001 0.00000 0.00011 0.00000 -0.00005 127 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 128 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00017 129 3S -0.00006 0.00009 0.00122 0.00006 -0.00044 130 3PX 0.00016 0.00004 0.00080 0.00004 -0.00097 131 3PY 0.00009 -0.00002 -0.00045 0.00000 0.00005 132 3PZ 0.00001 -0.00004 -0.00028 0.00016 -0.00128 133 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00002 -0.00002 -0.00041 0.00000 0.00011 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 147 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00001 0.00000 0.00000 181 3PX -0.00005 0.00000 0.00009 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.33893 72 2PY 0.00000 0.42653 73 2PZ 0.00000 0.00000 0.40320 74 3S 0.00000 0.00000 0.00000 0.26067 75 3PX 0.13288 0.00000 0.00000 0.00000 0.16356 76 3PY 0.00000 0.07769 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.07430 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00740 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00149 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00156 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00037 0.03122 0.06615 0.04396 0.00013 85 2S 0.00023 0.01925 0.04286 0.03312 0.00012 86 11 C 1S 0.00000 -0.00375 0.00000 -0.00011 0.00000 87 2S 0.00000 0.04894 0.00000 0.01027 0.00000 88 2PX 0.03748 0.00000 0.00000 0.00000 0.05444 89 2PY 0.00000 0.10552 0.00000 0.03326 0.00000 90 2PZ 0.00000 0.00000 0.00333 0.00000 0.00000 91 3S 0.00000 0.03326 0.00000 -0.01073 0.00000 92 3PX 0.05444 0.00000 0.00000 0.00000 0.09147 93 3PY 0.00000 0.01491 0.00000 0.01289 0.00000 94 3PZ 0.00000 0.00000 0.00677 0.00000 0.00000 95 4XX 0.00000 -0.00101 0.00000 -0.00076 0.00000 96 4YY 0.00000 0.00208 0.00000 0.00356 0.00000 97 4ZZ 0.00000 -0.00178 0.00000 -0.00208 0.00000 98 4XY 0.00276 0.00000 0.00000 0.00000 0.00166 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00271 0.00000 0.00000 101 12 H 1S 0.00000 -0.00062 -0.00014 -0.00327 0.00001 102 2S -0.00001 -0.00808 -0.00250 -0.01078 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00016 0.00000 104 2S 0.00000 0.00045 0.00004 0.00175 0.00000 105 14 H 1S 0.00000 -0.00037 -0.00018 -0.00403 -0.00001 106 2S -0.00002 -0.00509 -0.00233 -0.01416 -0.00006 107 15 C 1S 0.00000 0.00000 0.00000 0.00001 0.00002 108 2S -0.00001 0.00000 -0.00001 -0.00034 -0.00059 109 2PX -0.00001 -0.00001 -0.00001 -0.00026 -0.00003 110 2PY 0.00001 0.00001 -0.00002 -0.00036 0.00019 111 2PZ -0.00004 -0.00001 -0.00001 -0.00050 -0.00098 112 3S -0.00050 -0.00005 -0.00081 -0.00327 -0.00256 113 3PX -0.00002 -0.00026 0.00002 -0.00104 0.00051 114 3PY 0.00030 0.00005 -0.00056 -0.00200 0.00116 115 3PZ -0.00035 0.00000 -0.00054 -0.00107 -0.00154 116 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 118 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00008 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00002 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00002 0.00000 0.00000 0.00015 0.00027 124 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 125 2S -0.00004 0.00000 -0.00017 -0.00011 -0.00104 126 2PX -0.00001 0.00000 -0.00020 -0.00037 -0.00003 127 2PY 0.00000 0.00001 0.00000 -0.00005 0.00002 128 2PZ 0.00002 -0.00001 -0.00041 -0.00209 -0.00075 129 3S -0.00102 0.00000 -0.00141 0.00273 -0.00459 130 3PX -0.00004 0.00002 -0.00280 0.00087 0.00066 131 3PY 0.00004 -0.00002 0.00013 0.00010 0.00012 132 3PZ 0.00003 -0.00005 -0.00057 -0.00287 -0.00091 133 4XX 0.00000 0.00000 -0.00001 -0.00012 -0.00005 134 4YY 0.00000 0.00000 0.00000 -0.00010 -0.00006 135 4ZZ 0.00002 0.00000 0.00010 0.00040 0.00025 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00001 0.00000 0.00003 -0.00006 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00008 0.00001 140 2S 0.00003 0.00002 0.00040 0.00138 0.00043 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 142 2S 0.00000 0.00000 0.00000 0.00004 -0.00026 143 2PX 0.00000 0.00000 0.00000 0.00008 -0.00019 144 2PY 0.00000 0.00000 0.00000 0.00003 0.00002 145 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00018 146 3S -0.00024 0.00000 0.00002 0.00023 -0.00196 147 3PX 0.00070 0.00001 0.00002 0.00058 0.00314 148 3PY 0.00001 0.00000 0.00001 0.00019 0.00010 149 3PZ -0.00038 0.00001 0.00000 0.00005 -0.00161 150 4XX 0.00000 0.00000 0.00000 0.00001 0.00005 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 152 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00034 157 2S 0.00071 -0.00003 0.00000 -0.00158 0.00294 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00000 0.00000 0.00003 0.00029 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 -0.00008 -0.00004 162 2PX 0.00000 0.00000 0.00000 0.00019 -0.00004 163 2PY 0.00000 0.00000 0.00000 0.00002 -0.00003 164 2PZ 0.00000 0.00000 0.00000 0.00034 0.00017 165 3S -0.00011 0.00000 -0.00011 -0.00080 -0.00072 166 3PX -0.00017 0.00000 -0.00017 0.00178 0.00000 167 3PY -0.00003 0.00000 -0.00002 0.00010 -0.00036 168 3PZ -0.00009 0.00000 0.00002 0.00261 0.00117 169 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 171 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00004 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 180 3S -0.00001 -0.00001 0.00000 0.00005 -0.00014 181 3PX 0.00000 -0.00001 0.00001 -0.00009 -0.00002 182 3PY -0.00003 0.00000 0.00000 0.00008 -0.00032 183 3PZ 0.00001 0.00000 0.00000 -0.00017 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.05538 77 3PZ 0.00000 0.05078 78 4XX 0.00000 0.00000 0.00091 79 4YY 0.00000 0.00000 0.00004 0.00087 80 4ZZ 0.00000 0.00000 0.00003 -0.00017 0.00126 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.01313 0.02926 -0.00071 -0.00051 0.00255 85 2S 0.00975 0.02795 -0.00075 -0.00071 0.00263 86 11 C 1S -0.00167 0.00000 0.00000 -0.00032 0.00000 87 2S 0.02432 0.00000 -0.00047 0.00361 -0.00078 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.01491 0.00000 -0.00101 0.00208 -0.00178 90 2PZ 0.00000 0.00677 0.00000 0.00000 0.00000 91 3S 0.01289 0.00000 -0.00076 0.00356 -0.00208 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00080 0.00000 -0.00068 0.00071 -0.00195 94 3PZ 0.00000 0.00883 0.00000 0.00000 0.00000 95 4XX -0.00068 0.00000 0.00002 -0.00007 0.00001 96 4YY 0.00071 0.00000 -0.00007 -0.00004 -0.00001 97 4ZZ -0.00195 0.00000 0.00001 -0.00001 0.00004 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00065 0.00000 0.00000 0.00000 101 12 H 1S -0.00370 -0.00026 0.00000 0.00002 0.00001 102 2S -0.01358 -0.00216 0.00011 -0.00019 0.00025 103 13 H 1S 0.00036 0.00000 0.00000 0.00000 0.00000 104 2S 0.00338 -0.00001 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00011 -0.00190 0.00000 0.00006 -0.00002 106 2S -0.00186 -0.00537 0.00004 0.00069 -0.00051 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S -0.00024 -0.00050 0.00000 0.00000 0.00000 109 2PX -0.00025 -0.00038 0.00000 0.00000 0.00000 110 2PY 0.00007 -0.00056 0.00000 0.00000 0.00000 111 2PZ -0.00072 -0.00039 0.00000 0.00000 0.00000 112 3S -0.00119 -0.00320 0.00001 0.00003 -0.00003 113 3PX -0.00096 -0.00069 0.00000 -0.00001 0.00001 114 3PY -0.00002 -0.00156 0.00001 0.00003 -0.00006 115 3PZ -0.00083 -0.00074 0.00001 0.00000 0.00001 116 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00003 -0.00003 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 123 2S 0.00018 0.00022 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00008 0.00000 0.00000 0.00000 125 2S -0.00006 -0.00114 0.00000 0.00000 0.00001 126 2PX -0.00004 -0.00118 0.00000 0.00000 0.00003 127 2PY 0.00017 -0.00008 0.00000 0.00000 0.00000 128 2PZ -0.00021 -0.00333 0.00000 0.00000 0.00005 129 3S -0.00021 -0.00167 0.00002 -0.00006 0.00012 130 3PX -0.00008 -0.00159 0.00001 -0.00004 0.00013 131 3PY 0.00078 0.00010 0.00000 0.00000 0.00000 132 3PZ -0.00025 -0.00184 0.00002 -0.00008 0.00017 133 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 134 4YY 0.00000 -0.00017 0.00000 0.00000 0.00000 135 4ZZ 0.00002 0.00071 0.00000 0.00000 0.00000 136 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 138 4YZ -0.00004 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00003 0.00023 0.00000 0.00000 0.00000 140 2S 0.00029 0.00297 0.00000 0.00000 -0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00003 0.00000 0.00000 0.00000 143 2PX -0.00002 0.00006 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 3S -0.00001 0.00014 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 148 3PY 0.00003 0.00010 0.00000 0.00000 0.00000 149 3PZ 0.00003 -0.00001 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S -0.00009 -0.00007 0.00002 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00003 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 162 2PX -0.00004 0.00022 0.00000 0.00000 0.00000 163 2PY 0.00002 0.00003 0.00000 0.00000 0.00000 164 2PZ -0.00003 0.00031 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00119 0.00000 0.00000 0.00000 166 3PX -0.00020 0.00139 0.00001 0.00000 -0.00001 167 3PY 0.00015 0.00008 0.00000 0.00000 0.00000 168 3PZ -0.00015 0.00138 0.00000 0.00000 -0.00001 169 4XX -0.00001 0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00002 0.00000 0.00000 0.00000 177 2PX -0.00002 0.00002 0.00000 0.00000 0.00000 178 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 180 3S -0.00006 0.00012 0.00000 0.00000 0.00000 181 3PX -0.00019 0.00008 0.00000 0.00000 0.00000 182 3PY -0.00012 0.00005 0.00000 0.00000 0.00000 183 3PZ -0.00008 -0.00003 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00068 82 4XZ 0.00000 0.00030 83 4YZ 0.00000 0.00000 0.00167 84 10 H 1S 0.00002 0.00003 0.00388 0.21556 85 2S 0.00000 0.00001 0.00086 0.11156 0.15352 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00021 87 2S 0.00000 0.00000 0.00000 -0.00019 -0.00271 88 2PX 0.00276 0.00000 0.00000 0.00000 -0.00001 89 2PY 0.00000 0.00000 0.00000 -0.00062 -0.00808 90 2PZ 0.00000 0.00000 0.00271 -0.00014 -0.00250 91 3S 0.00000 0.00000 0.00000 -0.00327 -0.01078 92 3PX 0.00166 0.00000 0.00000 0.00001 0.00001 93 3PY 0.00000 0.00000 0.00000 -0.00370 -0.01358 94 3PZ 0.00000 0.00000 0.00065 -0.00026 -0.00216 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00011 96 4YY 0.00000 0.00000 0.00000 0.00002 -0.00019 97 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00025 98 4XY 0.00018 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 -0.00041 0.00009 0.00039 101 12 H 1S 0.00000 0.00000 0.00009 -0.00001 -0.00081 102 2S 0.00000 0.00000 0.00039 -0.00081 -0.00512 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 -0.00013 105 14 H 1S 0.00000 0.00000 0.00006 -0.00001 -0.00084 106 2S 0.00000 0.00000 0.00017 -0.00074 -0.00407 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 -0.00001 112 3S -0.00001 0.00001 -0.00001 0.00000 0.00002 113 3PX 0.00000 0.00000 -0.00003 0.00000 -0.00006 114 3PY 0.00001 0.00000 0.00001 0.00000 0.00004 115 3PZ 0.00000 0.00001 0.00001 0.00001 0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 0.00000 0.00009 126 2PX 0.00000 0.00001 0.00000 0.00000 0.00007 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 128 2PZ 0.00000 0.00005 0.00000 0.00000 0.00026 129 3S 0.00000 0.00006 0.00000 0.00003 0.00046 130 3PX 0.00000 0.00001 -0.00001 0.00008 0.00076 131 3PY 0.00002 0.00000 -0.00004 0.00002 0.00017 132 3PZ 0.00000 0.00013 0.00000 -0.00002 0.00040 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 149 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 157 2S 0.00001 0.00000 0.00000 0.00002 0.00028 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00013 166 3PX 0.00000 -0.00001 0.00000 0.00000 0.00014 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 C 1S 2.05401 87 2S -0.01372 0.32541 88 2PX 0.00000 0.00000 0.33893 89 2PY 0.00000 0.00000 0.00000 0.42653 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.40320 91 3S -0.03117 0.21191 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 95 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 96 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 97 4ZZ -0.00149 0.00043 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00206 0.03214 0.00037 0.03123 0.06615 102 2S -0.00147 0.01443 0.00023 0.01925 0.04286 103 13 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 104 2S 0.00012 -0.00190 -0.00002 -0.00508 -0.00233 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00000 0.00045 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 109 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 112 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 113 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 114 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 115 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00011 0.00003 0.00002 0.00040 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 126 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 127 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 128 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 129 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 130 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 131 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 132 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 147 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 148 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 149 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 167 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 181 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 182 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 183 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.26067 92 3PX 0.00000 0.16356 93 3PY 0.00000 0.00000 0.05538 94 3PZ 0.00000 0.00000 0.00000 0.05079 95 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 96 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 97 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.04396 0.00013 0.01313 0.02926 -0.00071 102 2S 0.03312 0.00012 0.00975 0.02794 -0.00075 103 13 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 104 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 105 14 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 106 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 107 15 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 108 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 109 2PX -0.00037 -0.00003 -0.00004 -0.00118 0.00000 110 2PY -0.00005 0.00002 0.00017 -0.00008 0.00000 111 2PZ -0.00209 -0.00075 -0.00021 -0.00333 0.00000 112 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 113 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 114 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 115 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 116 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 117 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 118 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 121 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 122 16 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 123 2S 0.00138 0.00043 0.00029 0.00297 0.00000 124 17 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 125 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 126 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 127 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 128 2PZ -0.00050 -0.00098 -0.00072 -0.00039 0.00000 129 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 130 3PX -0.00104 0.00051 -0.00096 -0.00069 0.00000 131 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 132 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 133 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 134 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 135 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 138 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 139 18 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 140 2S 0.00015 0.00027 0.00018 0.00022 0.00000 141 19 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 143 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 144 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 145 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 146 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 147 3PX 0.00058 0.00314 0.00000 0.00037 0.00000 148 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 149 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 150 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 157 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00003 0.00029 0.00001 0.00003 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00000 0.00000 0.00002 0.00000 162 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 163 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 164 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 165 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 166 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 167 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 168 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 177 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 178 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 179 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 180 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 181 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 182 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 183 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 184 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 186 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 96 97 98 99 100 96 4YY 0.00087 97 4ZZ -0.00017 0.00126 98 4XY 0.00000 0.00000 0.00068 99 4XZ 0.00000 0.00000 0.00000 0.00030 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 101 12 H 1S -0.00051 0.00255 0.00002 0.00003 0.00388 102 2S -0.00071 0.00263 0.00000 0.00001 0.00086 103 13 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 104 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 112 3S -0.00006 0.00012 0.00000 0.00006 0.00000 113 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 114 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 115 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 130 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 131 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 132 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21556 102 2S 0.11156 0.15352 103 13 H 1S -0.00001 -0.00084 0.21796 104 2S -0.00074 -0.00407 0.11434 0.16020 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21796 106 2S 0.00000 -0.00013 0.00000 0.00000 0.11434 107 15 C 1S 0.00000 0.00000 0.00000 0.00014 0.00000 108 2S 0.00000 0.00009 -0.00011 -0.00217 0.00000 109 2PX 0.00000 0.00007 -0.00019 -0.00215 0.00000 110 2PY 0.00000 0.00002 -0.00026 -0.00467 0.00000 111 2PZ 0.00000 0.00026 -0.00006 -0.00099 0.00000 112 3S 0.00003 0.00046 -0.00272 -0.01047 0.00009 113 3PX 0.00008 0.00076 -0.00225 -0.00540 0.00000 114 3PY 0.00002 0.00017 -0.00025 -0.00347 0.00023 115 3PZ -0.00002 0.00040 -0.00060 -0.00221 -0.00001 116 4XX 0.00000 0.00001 -0.00001 -0.00026 0.00000 117 4YY 0.00000 0.00000 0.00005 0.00079 0.00000 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00021 0.00000 119 4XY 0.00000 0.00000 0.00004 0.00007 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 121 4YZ 0.00000 0.00000 0.00003 0.00009 0.00000 122 16 H 1S 0.00000 0.00000 -0.00001 -0.00061 0.00000 123 2S 0.00000 -0.00017 -0.00055 -0.00277 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00008 -0.00011 126 2PX 0.00000 0.00000 0.00000 0.00002 -0.00019 127 2PY 0.00000 0.00000 0.00000 0.00037 -0.00026 128 2PZ 0.00000 -0.00001 0.00000 0.00002 -0.00006 129 3S 0.00000 0.00002 0.00009 0.00155 -0.00272 130 3PX 0.00000 -0.00006 0.00000 0.00006 -0.00225 131 3PY 0.00000 0.00004 0.00023 0.00307 -0.00025 132 3PZ 0.00001 0.00006 -0.00001 0.00000 -0.00060 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4YY 0.00000 0.00000 0.00000 0.00001 0.00005 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00002 0.00000 -0.00019 -0.00055 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00017 0.00000 147 3PX 0.00000 0.00001 0.00000 -0.00015 0.00000 148 3PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 149 3PZ -0.00001 -0.00006 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00002 0.00028 0.00000 0.00009 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00001 -0.00004 166 3PX 0.00000 -0.00001 0.00000 -0.00004 -0.00017 167 3PY 0.00000 -0.00001 0.00000 -0.00004 -0.00002 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 176 2S 0.00000 0.00000 0.00000 0.00014 0.00000 177 2PX 0.00000 0.00001 0.00000 -0.00025 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00019 0.00000 179 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00013 -0.00004 0.00114 0.00000 181 3PX 0.00000 0.00014 -0.00017 -0.00162 0.00000 182 3PY 0.00000 -0.00001 -0.00002 0.00111 0.00000 183 3PZ 0.00000 -0.00012 0.00000 0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 185 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.16020 107 15 C 1S 0.00000 2.05238 108 2S 0.00008 -0.01289 0.32791 109 2PX 0.00002 0.00000 0.00000 0.33701 110 2PY 0.00037 0.00000 0.00000 0.00000 0.41023 111 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 3S 0.00155 -0.03549 0.23324 0.00000 0.00000 113 3PX 0.00006 0.00000 0.00000 0.05990 0.00000 114 3PY 0.00307 0.00000 0.00000 0.00000 0.09375 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00109 -0.00487 0.00000 0.00000 117 4YY 0.00001 -0.00115 -0.00452 0.00000 0.00000 118 4ZZ 0.00000 -0.00129 -0.00127 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00183 0.03050 0.00032 0.01484 123 2S -0.00019 -0.00100 0.01208 -0.00025 0.00949 124 17 C 1S 0.00014 0.00000 -0.00015 0.00000 -0.00108 125 2S -0.00217 -0.00015 0.00372 0.00000 0.02333 126 2PX -0.00215 0.00000 0.00000 0.00175 0.00000 127 2PY -0.00467 -0.00108 0.02333 0.00000 0.08382 128 2PZ -0.00099 0.00000 0.00000 0.00000 0.00000 129 3S -0.01047 0.00069 0.00241 0.00000 0.03031 130 3PX -0.00540 0.00000 0.00000 0.00355 0.00000 131 3PY -0.00347 -0.00050 0.01298 0.00000 0.03121 132 3PZ -0.00221 0.00000 0.00000 0.00000 0.00000 133 4XX -0.00026 0.00000 -0.00029 0.00000 -0.00106 134 4YY 0.00079 -0.00012 0.00293 0.00000 0.00395 135 4ZZ -0.00021 0.00000 -0.00028 0.00000 -0.00069 136 4XY 0.00007 0.00000 0.00000 0.00074 0.00000 137 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00009 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00061 0.00000 -0.00013 0.00000 -0.00035 140 2S -0.00277 0.00014 -0.00213 0.00002 -0.00525 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 -0.00011 -0.00026 -0.00018 143 2PX -0.00001 0.00000 -0.00038 -0.00067 -0.00019 144 2PY 0.00000 0.00000 -0.00003 -0.00042 0.00002 145 2PZ 0.00000 0.00000 -0.00012 -0.00025 -0.00011 146 3S -0.00017 0.00008 -0.00069 -0.00236 -0.00148 147 3PX -0.00015 0.00026 -0.00303 -0.00150 -0.00116 148 3PY -0.00001 0.00001 -0.00024 -0.00244 0.00001 149 3PZ -0.00001 0.00007 -0.00098 -0.00146 -0.00058 150 4XX 0.00000 0.00000 0.00005 0.00019 0.00000 151 4YY 0.00000 0.00000 -0.00001 -0.00007 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00001 153 4XY 0.00000 0.00000 0.00001 0.00005 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00000 -0.00005 0.00007 0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00014 0.00062 0.00002 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00014 0.00000 -0.00001 -0.00003 -0.00003 162 2PX -0.00025 0.00000 -0.00001 0.00001 -0.00013 163 2PY 0.00019 0.00000 -0.00008 -0.00008 -0.00025 164 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00003 165 3S 0.00114 -0.00001 -0.00016 -0.00096 0.00106 166 3PX -0.00162 0.00001 -0.00040 0.00009 -0.00207 167 3PY 0.00111 0.00008 -0.00234 -0.00129 -0.00413 168 3PZ 0.00004 0.00000 -0.00007 0.00007 -0.00055 169 4XX -0.00005 0.00000 0.00000 0.00000 -0.00003 170 4YY -0.00002 0.00000 -0.00001 -0.00001 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 175 23 O 1S 0.00000 0.00000 -0.00005 -0.00053 -0.00003 176 2S 0.00000 -0.00001 0.00073 0.01023 0.00083 177 2PX 0.00000 -0.00024 0.01298 0.04076 0.00521 178 2PY 0.00000 -0.00003 0.00132 0.00504 -0.00023 179 2PZ 0.00000 -0.00003 0.00178 0.00738 0.00055 180 3S 0.00001 0.00072 -0.00596 0.01349 -0.00190 181 3PX -0.00004 -0.00260 0.02624 0.03802 0.00724 182 3PY -0.00004 -0.00047 0.00421 0.00893 -0.00322 183 3PZ 0.00000 -0.00028 0.00322 0.00689 0.00077 184 4XX 0.00000 -0.00017 0.00241 0.00074 0.00092 185 4YY 0.00000 0.00000 -0.00003 0.00052 0.00000 186 4ZZ 0.00000 0.00000 -0.00026 -0.00044 0.00013 187 4XY 0.00000 -0.00006 0.00073 0.00161 0.00046 188 4XZ 0.00000 -0.00006 0.00056 0.00056 0.00009 189 4YZ 0.00000 -0.00001 0.00009 0.00027 0.00010 111 112 113 114 115 111 2PZ 0.41201 112 3S 0.00000 0.33546 113 3PX 0.00000 0.00000 0.05702 114 3PY 0.00000 0.00000 0.00000 0.08169 115 3PZ 0.08640 0.00000 0.00000 0.00000 0.06335 116 4XX 0.00000 -0.00633 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00255 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.08480 0.03998 0.00103 0.00667 0.04257 123 2S 0.05441 0.01803 0.00061 0.00686 0.03892 124 17 C 1S 0.00000 0.00069 0.00000 -0.00050 0.00000 125 2S 0.00000 0.00241 0.00000 0.01298 0.00000 126 2PX 0.00000 0.00000 0.00355 0.00000 0.00000 127 2PY 0.00000 0.03031 0.00000 0.03121 0.00000 128 2PZ 0.00064 0.00000 0.00000 0.00000 0.00383 129 3S 0.00000 -0.02306 0.00000 0.00763 0.00000 130 3PX 0.00000 0.00000 0.00342 0.00000 0.00000 131 3PY 0.00000 0.00763 0.00000 0.00902 0.00000 132 3PZ 0.00383 0.00000 0.00000 0.00000 0.00712 133 4XX 0.00000 -0.00126 0.00000 -0.00248 0.00000 134 4YY 0.00000 0.00454 0.00000 0.00309 0.00000 135 4ZZ 0.00000 -0.00153 0.00000 -0.00127 0.00000 136 4XY 0.00000 0.00000 0.00035 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00111 0.00000 0.00000 0.00000 0.00051 139 18 H 1S -0.00010 -0.00339 -0.00001 -0.00262 -0.00020 140 2S -0.00145 -0.01081 0.00006 -0.00755 -0.00141 141 19 C 1S 0.00000 0.00006 0.00012 0.00008 0.00002 142 2S -0.00007 -0.00069 -0.00123 -0.00133 0.00009 143 2PX -0.00024 -0.00343 -0.00213 -0.00041 -0.00096 144 2PY -0.00015 0.00058 -0.00272 -0.00066 -0.00048 145 2PZ -0.00001 -0.00112 -0.00187 -0.00016 0.00001 146 3S -0.00065 0.00055 -0.00164 -0.00340 -0.00008 147 3PX -0.00151 -0.00725 -0.00183 -0.00088 -0.00136 148 3PY -0.00098 0.00053 -0.00331 0.00012 -0.00074 149 3PZ 0.00000 -0.00292 -0.00028 -0.00054 0.00008 150 4XX 0.00007 0.00035 0.00026 0.00000 0.00044 151 4YY -0.00002 -0.00020 -0.00077 0.00008 -0.00014 152 4ZZ 0.00000 -0.00002 0.00070 -0.00006 -0.00007 153 4XY 0.00001 0.00005 -0.00013 -0.00005 0.00000 154 4XZ 0.00001 -0.00007 0.00006 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 156 20 H 1S 0.00000 0.00006 0.00051 -0.00007 -0.00022 157 2S 0.00007 -0.00073 0.00343 -0.00002 -0.00175 158 21 H 1S 0.00000 0.00014 0.00011 -0.00002 0.00007 159 2S 0.00004 0.00118 0.00036 0.00013 0.00048 160 22 O 1S 0.00000 -0.00009 0.00003 -0.00010 0.00000 161 2S 0.00000 0.00151 -0.00037 0.00101 0.00011 162 2PX 0.00000 -0.00024 0.00018 -0.00158 0.00022 163 2PY -0.00001 -0.00346 0.00085 -0.00459 0.00015 164 2PZ 0.00000 -0.00014 0.00012 -0.00032 0.00009 165 3S -0.00033 0.00962 -0.00337 0.00913 -0.00044 166 3PX -0.00005 -0.00113 0.00031 -0.00489 0.00055 167 3PY -0.00019 -0.01538 0.00222 -0.01312 0.00046 168 3PZ -0.00010 -0.00064 0.00045 -0.00127 0.00029 169 4XX 0.00000 0.00001 0.00002 -0.00025 0.00005 170 4YY 0.00000 -0.00046 0.00007 -0.00057 0.00003 171 4ZZ 0.00000 -0.00007 0.00002 -0.00011 -0.00001 172 4XY 0.00000 -0.00001 0.00003 0.00006 0.00002 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00002 0.00003 0.00001 175 23 O 1S -0.00010 0.00146 0.00017 -0.00016 0.00024 176 2S 0.00191 -0.02191 -0.00377 0.00175 -0.00282 177 2PX 0.00869 0.01037 0.00384 0.00115 0.00448 178 2PY 0.00071 0.00272 0.00038 0.00522 0.00031 179 2PZ -0.00048 -0.00011 0.00938 0.00026 0.00198 180 3S 0.00350 -0.06800 -0.01179 0.00100 -0.00614 181 3PX 0.00943 0.01925 0.00153 0.00171 0.00640 182 3PY 0.00147 0.00740 0.00121 0.01162 0.00068 183 3PZ -0.00446 -0.00148 0.01560 0.00049 0.00438 184 4XX 0.00099 0.00264 -0.00021 0.00040 0.00053 185 4YY 0.00007 0.00059 0.00051 -0.00016 0.00016 186 4ZZ 0.00001 -0.00005 0.00016 0.00016 -0.00022 187 4XY 0.00038 0.00032 0.00006 0.00047 0.00007 188 4XZ 0.00035 0.00015 0.00005 0.00001 0.00036 189 4YZ 0.00000 0.00002 0.00012 0.00005 0.00003 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00030 0.00183 118 4ZZ -0.00046 -0.00012 0.00220 119 4XY 0.00000 0.00000 0.00000 0.00133 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00151 -0.00094 0.00627 0.00003 0.00014 123 2S -0.00416 -0.00156 0.00681 0.00000 0.00005 124 17 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 125 2S -0.00029 0.00293 -0.00028 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 127 2PY -0.00106 0.00395 -0.00069 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00126 0.00454 -0.00153 0.00000 0.00000 130 3PX 0.00000 0.00000 0.00000 0.00035 0.00000 131 3PY -0.00248 0.00309 -0.00127 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 134 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 135 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 140 2S 0.00023 -0.00028 0.00011 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 143 2PX 0.00007 -0.00003 0.00003 0.00007 0.00004 144 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 145 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 146 3S -0.00016 -0.00013 0.00018 0.00011 -0.00006 147 3PX 0.00000 -0.00024 0.00039 0.00010 0.00008 148 3PY -0.00035 0.00003 0.00019 -0.00005 -0.00002 149 3PZ 0.00020 -0.00010 -0.00001 0.00006 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00009 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00005 0.00000 0.00001 -0.00001 0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00008 0.00010 0.00004 -0.00004 0.00000 166 3PX 0.00000 0.00004 0.00003 0.00013 -0.00001 167 3PY -0.00012 0.00014 0.00004 0.00012 -0.00001 168 3PZ 0.00001 0.00001 -0.00001 0.00001 0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00010 0.00000 0.00001 -0.00004 -0.00004 176 2S 0.00249 -0.00010 -0.00021 0.00075 0.00077 177 2PX 0.00152 -0.00050 -0.00007 0.00102 0.00299 178 2PY 0.00113 0.00014 -0.00001 0.00064 0.00024 179 2PZ 0.00286 -0.00010 0.00017 0.00024 0.00026 180 3S 0.00445 0.00027 -0.00138 0.00104 0.00073 181 3PX 0.00105 -0.00194 0.00057 0.00038 0.00152 182 3PY 0.00178 -0.00035 -0.00012 0.00134 0.00018 183 3PZ 0.00414 -0.00042 -0.00081 0.00009 0.00162 184 4XX 0.00000 -0.00006 0.00001 0.00005 0.00008 185 4YY 0.00012 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00001 187 4XY 0.00006 0.00001 -0.00003 -0.00002 0.00011 188 4XZ 0.00007 -0.00002 0.00000 0.00002 0.00000 189 4YZ 0.00008 0.00000 0.00000 -0.00001 0.00002 121 122 123 124 125 121 4YZ 0.00102 122 16 H 1S 0.00212 0.22177 123 2S 0.00043 0.11748 0.17058 124 17 C 1S 0.00000 0.00000 0.00014 2.05238 125 2S 0.00000 -0.00013 -0.00213 -0.01289 0.32791 126 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 127 2PY 0.00000 -0.00035 -0.00525 0.00000 0.00000 128 2PZ 0.00111 -0.00010 -0.00145 0.00000 0.00000 129 3S 0.00000 -0.00339 -0.01081 -0.03549 0.23324 130 3PX 0.00000 -0.00001 0.00006 0.00000 0.00000 131 3PY 0.00000 -0.00262 -0.00755 0.00000 0.00000 132 3PZ 0.00051 -0.00020 -0.00141 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00023 -0.00109 -0.00487 134 4YY 0.00000 0.00001 -0.00028 -0.00115 -0.00452 135 4ZZ 0.00000 0.00000 0.00011 -0.00129 -0.00127 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ -0.00013 0.00005 0.00027 0.00000 0.00000 139 18 H 1S 0.00005 -0.00002 -0.00097 -0.00183 0.03050 140 2S 0.00027 -0.00097 -0.00360 -0.00100 0.01208 141 19 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2S 0.00001 0.00000 0.00022 0.00000 -0.00011 143 2PX 0.00002 0.00000 0.00025 0.00000 -0.00038 144 2PY 0.00000 0.00000 0.00020 0.00000 -0.00003 145 2PZ 0.00000 0.00000 0.00032 0.00000 -0.00012 146 3S 0.00003 0.00015 0.00125 0.00008 -0.00069 147 3PX 0.00003 0.00022 0.00184 0.00026 -0.00303 148 3PY -0.00002 0.00022 0.00136 0.00001 -0.00024 149 3PZ 0.00000 0.00002 0.00031 0.00007 -0.00098 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00005 151 4YY 0.00000 0.00000 0.00002 0.00000 -0.00001 152 4ZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 154 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00001 -0.00050 0.00000 -0.00005 158 21 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 159 2S 0.00000 0.00000 0.00025 0.00000 0.00014 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 161 2S 0.00000 0.00000 0.00003 -0.00001 0.00073 162 2PX 0.00000 0.00000 0.00007 -0.00024 0.01298 163 2PY 0.00000 0.00000 0.00015 -0.00003 0.00132 164 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.00178 165 3S 0.00000 0.00002 0.00041 0.00072 -0.00596 166 3PX 0.00003 0.00002 0.00047 -0.00260 0.02624 167 3PY 0.00002 0.00004 0.00124 -0.00047 0.00421 168 3PZ -0.00002 0.00000 -0.00012 -0.00028 0.00322 169 4XX 0.00000 0.00000 0.00001 -0.00017 0.00241 170 4YY 0.00000 0.00000 0.00002 0.00000 -0.00003 171 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00026 172 4XY 0.00000 0.00000 0.00000 -0.00006 0.00073 173 4XZ 0.00000 0.00000 -0.00001 -0.00006 0.00056 174 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00009 175 23 O 1S -0.00001 0.00000 0.00014 0.00000 0.00000 176 2S 0.00011 -0.00007 -0.00200 0.00000 -0.00001 177 2PX 0.00024 -0.00001 0.00009 0.00000 -0.00001 178 2PY 0.00010 0.00000 -0.00001 0.00000 -0.00008 179 2PZ 0.00001 -0.00024 -0.00550 0.00000 0.00000 180 3S 0.00018 -0.00261 -0.01094 -0.00001 -0.00016 181 3PX 0.00013 0.00087 0.00396 0.00001 -0.00040 182 3PY 0.00022 -0.00001 0.00002 0.00008 -0.00234 183 3PZ 0.00006 -0.00506 -0.02121 0.00000 -0.00007 184 4XX 0.00002 0.00002 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00001 186 4ZZ 0.00000 0.00007 0.00059 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00001 188 4XZ 0.00001 0.00009 0.00013 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 127 128 129 130 126 2PX 0.33701 127 2PY 0.00000 0.41023 128 2PZ 0.00000 0.00000 0.41201 129 3S 0.00000 0.00000 0.00000 0.33546 130 3PX 0.05990 0.00000 0.00000 0.00000 0.05702 131 3PY 0.00000 0.09375 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.08640 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00633 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00255 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00099 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00032 0.01484 0.08480 0.03998 0.00103 140 2S -0.00025 0.00949 0.05441 0.01803 0.00061 141 19 C 1S 0.00000 0.00000 0.00000 0.00006 0.00012 142 2S -0.00026 -0.00018 -0.00007 -0.00069 -0.00123 143 2PX -0.00067 -0.00019 -0.00024 -0.00343 -0.00213 144 2PY -0.00042 0.00002 -0.00015 0.00058 -0.00272 145 2PZ -0.00025 -0.00011 -0.00001 -0.00112 -0.00187 146 3S -0.00236 -0.00148 -0.00065 0.00055 -0.00164 147 3PX -0.00150 -0.00116 -0.00151 -0.00725 -0.00183 148 3PY -0.00244 0.00001 -0.00098 0.00053 -0.00331 149 3PZ -0.00146 -0.00058 0.00000 -0.00292 -0.00028 150 4XX 0.00019 0.00000 0.00007 0.00035 0.00026 151 4YY -0.00007 0.00000 -0.00002 -0.00020 -0.00077 152 4ZZ 0.00002 -0.00001 0.00000 -0.00002 0.00070 153 4XY 0.00005 0.00000 0.00001 0.00005 -0.00013 154 4XZ 0.00005 0.00000 0.00001 -0.00007 0.00006 155 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00006 0.00051 157 2S 0.00007 0.00004 0.00007 -0.00073 0.00343 158 21 H 1S 0.00000 0.00000 0.00000 0.00014 0.00011 159 2S 0.00062 0.00002 0.00004 0.00118 0.00036 160 22 O 1S -0.00053 -0.00003 -0.00010 0.00146 0.00017 161 2S 0.01023 0.00083 0.00191 -0.02191 -0.00377 162 2PX 0.04076 0.00521 0.00869 0.01037 0.00384 163 2PY 0.00504 -0.00023 0.00071 0.00272 0.00038 164 2PZ 0.00738 0.00055 -0.00048 -0.00011 0.00938 165 3S 0.01349 -0.00190 0.00350 -0.06800 -0.01179 166 3PX 0.03802 0.00724 0.00943 0.01925 0.00153 167 3PY 0.00893 -0.00322 0.00147 0.00740 0.00121 168 3PZ 0.00689 0.00077 -0.00446 -0.00148 0.01560 169 4XX 0.00074 0.00092 0.00099 0.00264 -0.00021 170 4YY 0.00052 0.00000 0.00007 0.00059 0.00051 171 4ZZ -0.00044 0.00013 0.00001 -0.00005 0.00016 172 4XY 0.00161 0.00046 0.00038 0.00032 0.00006 173 4XZ 0.00056 0.00009 0.00035 0.00015 0.00005 174 4YZ 0.00027 0.00010 0.00000 0.00002 0.00012 175 23 O 1S 0.00000 0.00000 0.00000 -0.00009 0.00003 176 2S -0.00003 -0.00003 0.00000 0.00151 -0.00037 177 2PX 0.00001 -0.00013 0.00000 -0.00024 0.00018 178 2PY -0.00008 -0.00025 -0.00001 -0.00346 0.00085 179 2PZ 0.00000 -0.00003 0.00000 -0.00014 0.00012 180 3S -0.00096 0.00106 -0.00033 0.00962 -0.00337 181 3PX 0.00009 -0.00207 -0.00005 -0.00113 0.00031 182 3PY -0.00129 -0.00413 -0.00019 -0.01538 0.00222 183 3PZ 0.00007 -0.00055 -0.00010 -0.00064 0.00045 184 4XX 0.00000 -0.00003 0.00000 0.00001 0.00002 185 4YY -0.00001 -0.00005 0.00000 -0.00046 0.00007 186 4ZZ 0.00000 -0.00001 0.00000 -0.00007 0.00002 187 4XY 0.00001 0.00009 0.00000 -0.00001 0.00003 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00002 0.00000 0.00001 0.00002 131 132 133 134 135 131 3PY 0.08169 132 3PZ 0.00000 0.06335 133 4XX 0.00000 0.00000 0.00341 134 4YY 0.00000 0.00000 -0.00030 0.00183 135 4ZZ 0.00000 0.00000 -0.00046 -0.00012 0.00220 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00667 0.04257 -0.00151 -0.00094 0.00627 140 2S 0.00686 0.03892 -0.00416 -0.00156 0.00681 141 19 C 1S 0.00008 0.00002 0.00000 0.00000 0.00000 142 2S -0.00133 0.00009 0.00000 -0.00001 0.00001 143 2PX -0.00041 -0.00096 0.00007 -0.00003 0.00003 144 2PY -0.00066 -0.00048 -0.00002 0.00000 0.00002 145 2PZ -0.00016 0.00001 0.00002 -0.00001 0.00001 146 3S -0.00340 -0.00008 -0.00016 -0.00013 0.00018 147 3PX -0.00088 -0.00136 0.00000 -0.00024 0.00039 148 3PY 0.00012 -0.00074 -0.00035 0.00003 0.00019 149 3PZ -0.00054 0.00008 0.00020 -0.00010 -0.00001 150 4XX 0.00000 0.00044 0.00000 0.00000 0.00000 151 4YY 0.00008 -0.00014 0.00000 0.00000 0.00000 152 4ZZ -0.00006 -0.00007 0.00001 0.00000 0.00000 153 4XY -0.00005 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 155 4YZ -0.00003 0.00000 0.00001 0.00000 0.00000 156 20 H 1S -0.00007 -0.00022 0.00000 0.00000 0.00000 157 2S -0.00002 -0.00175 0.00009 0.00000 -0.00011 158 21 H 1S -0.00002 0.00007 0.00000 0.00000 0.00000 159 2S 0.00013 0.00048 -0.00005 0.00000 0.00001 160 22 O 1S -0.00016 0.00024 -0.00010 0.00000 0.00001 161 2S 0.00175 -0.00282 0.00249 -0.00010 -0.00021 162 2PX 0.00115 0.00448 0.00152 -0.00050 -0.00007 163 2PY 0.00522 0.00031 0.00113 0.00014 -0.00001 164 2PZ 0.00026 0.00198 0.00286 -0.00010 0.00017 165 3S 0.00100 -0.00614 0.00445 0.00027 -0.00138 166 3PX 0.00171 0.00640 0.00105 -0.00194 0.00057 167 3PY 0.01162 0.00068 0.00178 -0.00035 -0.00012 168 3PZ 0.00049 0.00438 0.00414 -0.00042 -0.00081 169 4XX 0.00040 0.00053 0.00000 -0.00006 0.00001 170 4YY -0.00016 0.00016 0.00012 -0.00003 0.00000 171 4ZZ 0.00016 -0.00022 -0.00011 0.00000 0.00002 172 4XY 0.00047 0.00007 0.00006 0.00001 -0.00003 173 4XZ 0.00001 0.00036 0.00007 -0.00002 0.00000 174 4YZ 0.00005 0.00003 0.00008 0.00000 0.00000 175 23 O 1S -0.00010 0.00000 0.00000 0.00000 0.00000 176 2S 0.00101 0.00011 0.00000 0.00000 0.00000 177 2PX -0.00158 0.00022 0.00000 0.00000 0.00000 178 2PY -0.00459 0.00015 0.00000 0.00001 0.00000 179 2PZ -0.00032 0.00009 0.00000 0.00000 0.00000 180 3S 0.00913 -0.00044 -0.00008 0.00010 0.00004 181 3PX -0.00489 0.00055 0.00000 0.00004 0.00003 182 3PY -0.01312 0.00046 -0.00012 0.00014 0.00004 183 3PZ -0.00127 0.00029 0.00001 0.00001 -0.00001 184 4XX -0.00025 0.00005 0.00000 0.00000 0.00000 185 4YY -0.00057 0.00003 0.00000 0.00000 0.00000 186 4ZZ -0.00011 -0.00001 0.00000 0.00000 0.00000 187 4XY 0.00006 0.00002 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00003 0.00001 0.00000 0.00000 0.00000 136 137 138 139 140 136 4XY 0.00133 137 4XZ 0.00000 0.00187 138 4YZ 0.00000 0.00000 0.00102 139 18 H 1S 0.00003 0.00014 0.00212 0.22177 140 2S 0.00000 0.00005 0.00043 0.11748 0.17058 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 142 2S 0.00003 0.00000 0.00001 0.00000 0.00022 143 2PX 0.00007 0.00004 0.00002 0.00000 0.00025 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00020 145 2PZ 0.00004 0.00001 0.00000 0.00000 0.00032 146 3S 0.00011 -0.00006 0.00003 0.00015 0.00125 147 3PX 0.00010 0.00008 0.00003 0.00022 0.00184 148 3PY -0.00005 -0.00002 -0.00002 0.00022 0.00136 149 3PZ 0.00006 -0.00001 0.00000 0.00002 0.00031 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 152 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00006 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S -0.00001 -0.00009 0.00000 -0.00001 -0.00050 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 159 2S -0.00001 0.00002 0.00000 0.00000 0.00025 160 22 O 1S -0.00004 -0.00004 -0.00001 0.00000 0.00014 161 2S 0.00075 0.00077 0.00011 -0.00007 -0.00200 162 2PX 0.00102 0.00299 0.00024 -0.00001 0.00009 163 2PY 0.00064 0.00024 0.00010 0.00000 -0.00001 164 2PZ 0.00024 0.00026 0.00001 -0.00024 -0.00550 165 3S 0.00104 0.00073 0.00018 -0.00261 -0.01094 166 3PX 0.00038 0.00152 0.00013 0.00087 0.00396 167 3PY 0.00134 0.00018 0.00022 -0.00001 0.00002 168 3PZ 0.00009 0.00162 0.00006 -0.00506 -0.02121 169 4XX 0.00005 0.00008 0.00002 0.00002 0.00001 170 4YY 0.00003 0.00001 0.00000 0.00000 0.00001 171 4ZZ 0.00000 0.00001 0.00000 0.00007 0.00059 172 4XY -0.00002 0.00011 -0.00001 0.00000 0.00000 173 4XZ 0.00002 0.00000 0.00001 0.00009 0.00013 174 4YZ -0.00001 0.00002 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00003 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00007 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00015 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 3S -0.00004 0.00000 0.00000 0.00002 0.00041 181 3PX 0.00013 -0.00001 0.00003 0.00002 0.00047 182 3PY 0.00012 -0.00001 0.00002 0.00004 0.00124 183 3PZ 0.00001 0.00002 -0.00002 0.00000 -0.00012 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 142 143 144 145 141 19 C 1S 2.04972 142 2S -0.01420 0.34268 143 2PX 0.00000 0.00000 0.41914 144 2PY 0.00000 0.00000 0.00000 0.29689 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 146 3S -0.02726 0.20711 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 150 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 151 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 152 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 157 2S -0.00088 0.01357 0.00143 0.00000 0.06143 158 21 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 159 2S -0.00118 0.01769 0.05547 0.00000 0.00671 160 22 O 1S 0.00000 -0.00002 -0.00015 -0.00046 -0.00011 161 2S -0.00001 0.00037 0.00295 0.00892 0.00213 162 2PX -0.00005 0.00266 0.00006 0.01072 0.00209 163 2PY -0.00024 0.01333 0.01261 0.02410 0.00992 164 2PZ -0.00005 0.00241 0.00215 0.01000 -0.00035 165 3S 0.00085 -0.01462 0.00370 0.00831 0.00244 166 3PX -0.00030 0.00291 -0.00311 0.00918 0.00122 167 3PY -0.00315 0.03109 0.01636 0.01948 0.01318 168 3PZ -0.00034 0.00342 0.00150 0.01151 -0.00497 169 4XX 0.00000 -0.00011 -0.00013 -0.00046 0.00003 170 4YY -0.00017 0.00283 0.00197 0.00172 0.00158 171 4ZZ 0.00000 -0.00001 0.00005 -0.00002 -0.00003 172 4XY -0.00007 0.00073 0.00002 0.00023 0.00034 173 4XZ -0.00001 0.00012 0.00001 0.00011 0.00004 174 4YZ -0.00008 0.00085 0.00059 0.00083 0.00008 175 23 O 1S 0.00000 -0.00002 -0.00015 -0.00046 -0.00011 176 2S -0.00001 0.00037 0.00295 0.00891 0.00213 177 2PX -0.00005 0.00266 0.00007 0.01072 0.00209 178 2PY -0.00024 0.01333 0.01261 0.02410 0.00992 179 2PZ -0.00005 0.00241 0.00215 0.01000 -0.00035 180 3S 0.00085 -0.01462 0.00370 0.00831 0.00244 181 3PX -0.00030 0.00291 -0.00311 0.00918 0.00122 182 3PY -0.00315 0.03109 0.01636 0.01948 0.01318 183 3PZ -0.00034 0.00342 0.00150 0.01151 -0.00497 184 4XX 0.00000 -0.00011 -0.00013 -0.00046 0.00003 185 4YY -0.00017 0.00283 0.00197 0.00172 0.00158 186 4ZZ 0.00000 -0.00001 0.00005 -0.00002 -0.00003 187 4XY -0.00007 0.00073 0.00002 0.00023 0.00034 188 4XZ -0.00001 0.00012 0.00001 0.00011 0.00004 189 4YZ -0.00008 0.00085 0.00059 0.00083 0.00008 146 147 148 149 150 146 3S 0.22567 147 3PX 0.00000 0.06214 148 3PY 0.00000 0.00000 0.03024 149 3PZ 0.00000 0.00000 0.00000 0.05862 150 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 151 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 152 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 157 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 158 21 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 159 2S 0.01807 0.03907 0.00000 0.00171 0.00858 160 22 O 1S 0.00105 0.00011 -0.00018 0.00004 0.00001 161 2S -0.01596 -0.00134 0.00075 -0.00050 -0.00033 162 2PX 0.00186 -0.00069 0.00431 0.00185 0.00000 163 2PY 0.01019 0.00453 0.00037 0.00351 0.00015 164 2PZ 0.00128 0.00176 0.00585 0.00314 0.00035 165 3S -0.06155 -0.00389 -0.00257 -0.00282 -0.00186 166 3PX 0.00160 -0.00121 0.00444 0.00269 -0.00104 167 3PY 0.02324 0.00681 0.00000 0.00544 0.00064 168 3PZ 0.00061 0.00253 0.00933 0.00855 0.00132 169 4XX 0.00003 -0.00044 -0.00032 -0.00013 0.00004 170 4YY 0.00292 0.00084 0.00007 0.00072 0.00001 171 4ZZ 0.00055 0.00017 0.00041 -0.00017 -0.00003 172 4XY 0.00026 0.00013 0.00004 0.00008 0.00000 173 4XZ 0.00003 0.00006 -0.00001 0.00003 0.00000 174 4YZ 0.00027 0.00011 0.00005 0.00028 0.00001 175 23 O 1S 0.00105 0.00011 -0.00018 0.00004 0.00001 176 2S -0.01596 -0.00134 0.00075 -0.00050 -0.00033 177 2PX 0.00186 -0.00069 0.00431 0.00185 0.00000 178 2PY 0.01019 0.00453 0.00037 0.00351 0.00015 179 2PZ 0.00128 0.00176 0.00585 0.00314 0.00035 180 3S -0.06155 -0.00389 -0.00257 -0.00282 -0.00186 181 3PX 0.00160 -0.00121 0.00444 0.00269 -0.00104 182 3PY 0.02324 0.00681 0.00000 0.00544 0.00064 183 3PZ 0.00061 0.00253 0.00933 0.00855 0.00132 184 4XX 0.00003 -0.00044 -0.00032 -0.00013 0.00004 185 4YY 0.00292 0.00084 0.00007 0.00072 0.00001 186 4ZZ 0.00055 0.00017 0.00041 -0.00017 -0.00003 187 4XY 0.00026 0.00013 0.00004 0.00008 0.00000 188 4XZ 0.00003 0.00006 -0.00001 0.00003 0.00000 189 4YZ 0.00027 0.00011 0.00005 0.00028 0.00001 151 152 153 154 155 151 4YY 0.00366 152 4ZZ -0.00056 0.00368 153 4XY 0.00000 0.00000 0.00265 154 4XZ 0.00000 0.00000 0.00000 0.00109 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 156 20 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 157 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 158 21 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 159 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 160 22 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00005 161 2S 0.00210 -0.00022 0.00109 0.00022 0.00113 162 2PX 0.00161 0.00015 -0.00009 0.00001 0.00133 163 2PY -0.00055 -0.00004 0.00256 0.00095 0.00234 164 2PZ 0.00169 0.00013 0.00141 0.00000 -0.00002 165 3S 0.00645 -0.00143 0.00075 0.00009 0.00093 166 3PX 0.00193 0.00084 0.00046 -0.00004 0.00085 167 3PY -0.00104 0.00002 0.00100 0.00059 0.00095 168 3PZ 0.00255 -0.00133 0.00092 0.00021 0.00104 169 4XX -0.00013 -0.00003 0.00000 0.00000 -0.00004 170 4YY -0.00007 0.00001 0.00013 0.00014 0.00016 171 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 172 4XY 0.00010 -0.00001 -0.00001 0.00000 0.00005 173 4XZ -0.00004 0.00000 0.00000 0.00000 -0.00001 174 4YZ 0.00010 0.00001 0.00012 0.00000 0.00001 175 23 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00005 176 2S 0.00210 -0.00022 0.00109 0.00022 0.00113 177 2PX 0.00161 0.00015 -0.00009 0.00001 0.00133 178 2PY -0.00055 -0.00004 0.00256 0.00095 0.00234 179 2PZ 0.00169 0.00013 0.00141 0.00000 -0.00002 180 3S 0.00645 -0.00143 0.00075 0.00009 0.00093 181 3PX 0.00193 0.00084 0.00046 -0.00004 0.00085 182 3PY -0.00104 0.00002 0.00100 0.00059 0.00095 183 3PZ 0.00255 -0.00133 0.00092 0.00021 0.00104 184 4XX -0.00013 -0.00003 0.00000 0.00000 -0.00004 185 4YY -0.00007 0.00001 0.00013 0.00014 0.00016 186 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 187 4XY 0.00010 -0.00001 -0.00001 0.00000 0.00005 188 4XZ -0.00004 0.00000 0.00000 0.00000 -0.00001 189 4YZ 0.00010 0.00001 0.00012 0.00000 0.00001 156 157 158 159 160 156 20 H 1S 0.22463 157 2S 0.12338 0.20222 158 21 H 1S -0.00073 -0.01242 0.22445 159 2S -0.01212 -0.04459 0.11699 0.16893 160 22 O 1S 0.00000 0.00002 0.00000 0.00008 2.07570 161 2S -0.00004 -0.00027 -0.00007 -0.00143 -0.04133 162 2PX 0.00001 0.00070 -0.00021 -0.00449 0.00000 163 2PY -0.00003 -0.00097 -0.00004 -0.00122 0.00000 164 2PZ -0.00028 -0.00771 0.00002 0.00065 0.00000 165 3S -0.00163 -0.00257 -0.00211 -0.00475 -0.04166 166 3PX 0.00051 0.00347 -0.00432 -0.01643 0.00000 167 3PY -0.00043 -0.00319 -0.00042 -0.00340 0.00000 168 3PZ -0.00665 -0.03076 0.00056 0.00293 0.00000 169 4XX -0.00001 -0.00029 0.00013 0.00094 -0.00055 170 4YY 0.00000 -0.00015 0.00000 -0.00031 -0.00042 171 4ZZ 0.00007 0.00059 -0.00001 -0.00021 -0.00041 172 4XY 0.00000 0.00001 0.00004 -0.00002 0.00000 173 4XZ 0.00002 0.00008 0.00000 -0.00001 0.00000 174 4YZ 0.00002 -0.00017 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00008 0.00000 176 2S -0.00004 -0.00027 -0.00007 -0.00143 0.00000 177 2PX 0.00001 0.00070 -0.00021 -0.00449 0.00000 178 2PY -0.00003 -0.00097 -0.00004 -0.00122 0.00000 179 2PZ -0.00028 -0.00771 0.00002 0.00065 0.00000 180 3S -0.00163 -0.00257 -0.00211 -0.00475 -0.00002 181 3PX 0.00051 0.00347 -0.00432 -0.01643 0.00000 182 3PY -0.00043 -0.00319 -0.00042 -0.00340 0.00003 183 3PZ -0.00665 -0.03076 0.00056 0.00293 0.00000 184 4XX -0.00001 -0.00029 0.00013 0.00094 0.00000 185 4YY 0.00000 -0.00015 0.00000 -0.00031 0.00000 186 4ZZ 0.00007 0.00059 -0.00001 -0.00021 0.00000 187 4XY 0.00000 0.00001 0.00004 -0.00002 0.00000 188 4XZ 0.00002 0.00008 0.00000 -0.00001 0.00000 189 4YZ 0.00002 -0.00017 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.49751 162 2PX 0.00000 0.59357 163 2PY 0.00000 0.00000 0.66305 164 2PZ 0.00000 0.00000 0.00000 0.77395 165 3S 0.45674 0.00000 0.00000 0.00000 0.77606 166 3PX 0.00000 0.17781 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 169 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 170 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 171 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00040 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00123 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00040 0.00000 -0.00123 0.00000 0.00680 181 3PX 0.00000 -0.00018 0.00000 0.00000 0.00000 182 3PY -0.00077 0.00000 -0.00636 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.00000 0.27957 168 3PZ 0.00000 0.00000 0.36459 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07570 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36459 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68010 3 2PX 0.69711 4 2PY 0.68298 5 2PZ 0.71298 6 3S 0.59657 7 3PX 0.29641 8 3PY 0.27492 9 3PZ 0.31778 10 4XX 0.00155 11 4YY -0.00242 12 4ZZ 0.00533 13 4XY 0.00710 14 4XZ 0.00687 15 4YZ 0.00696 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99223 47 2S 0.68010 48 2PX 0.69711 49 2PY 0.68298 50 2PZ 0.71298 51 3S 0.59657 52 3PX 0.29641 53 3PY 0.27492 54 3PZ 0.31778 55 4XX 0.00155 56 4YY -0.00242 57 4ZZ 0.00533 58 4XY 0.00710 59 4XZ 0.00687 60 4YZ 0.00696 61 5 H 1S 0.53091 62 2S 0.32221 63 6 H 1S 0.53121 64 2S 0.33293 65 7 H 1S 0.53091 66 2S 0.32221 67 8 H 1S 0.53121 68 2S 0.33293 69 9 C 1S 1.99210 70 2S 0.70555 71 2PX 0.57244 72 2PY 0.76837 73 2PZ 0.71952 74 3S 0.52502 75 3PX 0.42257 76 3PY 0.19649 77 3PZ 0.20269 78 4XX -0.02404 79 4YY 0.00293 80 4ZZ 0.00779 81 4XY 0.00574 82 4XZ 0.00254 83 4YZ 0.01428 84 10 H 1S 0.53063 85 2S 0.33829 86 11 C 1S 1.99210 87 2S 0.70555 88 2PX 0.57244 89 2PY 0.76838 90 2PZ 0.71952 91 3S 0.52502 92 3PX 0.42257 93 3PY 0.19649 94 3PZ 0.20269 95 4XX -0.02404 96 4YY 0.00293 97 4ZZ 0.00779 98 4XY 0.00574 99 4XZ 0.00254 100 4YZ 0.01428 101 12 H 1S 0.53063 102 2S 0.33829 103 13 H 1S 0.53453 104 2S 0.33361 105 14 H 1S 0.53453 106 2S 0.33361 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 H 1S 0.53916 123 2S 0.32744 124 17 C 1S 1.99261 125 2S 0.69756 126 2PX 0.60435 127 2PY 0.70764 128 2PZ 0.71347 129 3S 0.48199 130 3PX 0.13255 131 3PY 0.23491 132 3PZ 0.25930 133 4XX 0.00637 134 4YY -0.00086 135 4ZZ 0.00668 136 4XY 0.01078 137 4XZ 0.01509 138 4YZ 0.00783 139 18 H 1S 0.53916 140 2S 0.32744 141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24303 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 H 1S 0.54247 157 2S 0.33106 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96182 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.327552 -0.043914 0.351543 0.367222 0.360620 2 C 0.327552 5.082384 0.008009 -0.043914 -0.025572 -0.036319 3 C -0.043914 0.008009 5.082383 0.327552 0.001518 0.001133 4 C 0.351543 -0.043914 0.327552 5.111680 -0.030269 -0.032473 5 H 0.367222 -0.025572 0.001518 -0.030269 0.583397 -0.036783 6 H 0.360620 -0.036319 0.001133 -0.032473 -0.036783 0.605968 7 H -0.030269 0.001518 -0.025572 0.367223 -0.009863 0.004279 8 H -0.032473 0.001133 -0.036318 0.360620 0.004279 -0.008683 9 C -0.029883 0.360506 -0.045470 -0.030770 -0.004543 0.005205 10 H 0.003026 -0.042708 0.005446 -0.000116 0.000506 -0.000170 11 C -0.030771 -0.045469 0.360505 -0.029883 0.002201 0.000968 12 H -0.000116 0.005446 -0.042708 0.003026 -0.000009 0.000018 13 H 0.005288 0.000148 0.369219 -0.036562 -0.000133 -0.000157 14 H -0.036562 0.369219 0.000148 0.005288 -0.002562 -0.001858 15 C -0.016249 -0.048107 0.343219 -0.033795 0.000220 0.001435 16 H 0.000491 0.002838 -0.064674 0.000160 0.000020 -0.000441 17 C -0.033795 0.343218 -0.048106 -0.016249 0.003783 -0.005205 18 H 0.000160 -0.064674 0.002838 0.000491 -0.000230 0.006535 19 C -0.000047 0.000408 0.000408 -0.000047 0.000002 -0.000008 20 H -0.000086 0.002649 0.002649 -0.000086 0.000001 -0.000003 21 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 22 O 0.002811 -0.049861 0.000024 0.000215 -0.000061 0.000069 23 O 0.000215 0.000023 -0.049862 0.002811 0.000001 0.000001 7 8 9 10 11 12 1 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 2 C 0.001518 0.001133 0.360506 -0.042708 -0.045469 0.005446 3 C -0.025572 -0.036318 -0.045470 0.005446 0.360505 -0.042708 4 C 0.367223 0.360620 -0.030770 -0.000116 -0.029883 0.003026 5 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 6 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 7 H 0.583397 -0.036783 0.002201 -0.000009 -0.004543 0.000506 8 H -0.036783 0.605967 0.000968 0.000018 0.005205 -0.000170 9 C 0.002201 0.000968 4.941696 0.367828 0.664726 -0.047095 10 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 11 C -0.004543 0.005205 0.664726 -0.047095 4.941698 0.367828 12 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 13 H -0.002562 -0.001859 0.006232 -0.000137 -0.036686 -0.005661 14 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 15 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 16 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 17 C 0.000220 0.001435 -0.026687 0.002309 -0.028432 0.000063 18 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 19 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 20 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 21 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 22 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 23 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 2 C 0.000148 0.369219 -0.048107 0.002838 0.343218 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048106 0.002838 4 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 5 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 6 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 7 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 8 H -0.001859 -0.000157 -0.005205 0.006535 0.001435 -0.000441 9 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 10 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 11 C -0.036686 0.006232 -0.026687 0.005960 -0.028432 0.000872 12 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892630 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 C -0.000365 -0.000365 -0.059601 0.006308 -0.059601 0.006309 20 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 21 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 22 O -0.000065 0.000432 -0.036360 0.002296 0.246287 -0.041649 23 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 19 20 21 22 23 1 C -0.000047 -0.000086 0.000014 0.002811 0.000215 2 C 0.000408 0.002649 -0.000444 -0.049861 0.000023 3 C 0.000408 0.002649 -0.000444 0.000024 -0.049862 4 C -0.000047 -0.000086 0.000014 0.000215 0.002811 5 H 0.000002 0.000001 0.000000 -0.000061 0.000001 6 H -0.000008 -0.000003 0.000000 0.000069 0.000001 7 H 0.000002 0.000001 0.000000 0.000001 -0.000061 8 H -0.000008 -0.000003 0.000000 0.000001 0.000069 9 C 0.001171 0.001422 0.000368 0.005344 -0.000935 10 H -0.000082 0.000313 -0.000003 0.000132 -0.000027 11 C 0.001171 0.001422 0.000368 -0.000935 0.005344 12 H -0.000082 0.000313 -0.000003 -0.000027 0.000132 13 H -0.000365 0.000090 -0.000004 -0.000065 0.000432 14 H -0.000365 0.000090 -0.000004 0.000432 -0.000065 15 C -0.059601 0.001235 0.003252 -0.036360 0.246286 16 H 0.006308 -0.000527 0.000260 0.002296 -0.041649 17 C -0.059601 0.001235 0.003252 0.246287 -0.036360 18 H 0.006309 -0.000527 0.000260 -0.041649 0.002296 19 C 4.639605 0.358832 0.364983 0.264798 0.264797 20 H 0.358832 0.673620 -0.069858 -0.049626 -0.049626 21 H 0.364983 -0.069858 0.627352 -0.034085 -0.034085 22 O 0.264798 -0.049626 -0.034085 8.247637 -0.048661 23 O 0.264797 -0.049626 -0.034085 -0.048661 8.247640 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.147983 4 C -0.276459 5 H 0.146875 6 H 0.135870 7 H 0.146875 8 H 0.135870 9 C -0.113997 10 H 0.131078 11 C -0.113998 12 H 0.131078 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 C 0.211412 20 H 0.126467 21 H 0.138806 22 O -0.508716 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016119 3 C -0.016118 4 C 0.006286 9 C 0.017081 11 C 0.017080 15 C 0.263126 17 C 0.263126 19 C 0.476685 22 O -0.508716 23 O -0.508717 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7026 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0004 XXXZ= -5.4138 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066345951D+02 E-N=-2.515053800638D+03 KE= 4.960199766331D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734629 14 O -0.863257 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552675 32 O -0.380534 1.272571 33 O -0.377141 1.418577 34 O -0.348714 1.567189 35 O -0.344940 1.574099 36 O -0.325571 2.237087 37 O -0.309059 1.459703 38 O -0.302317 1.580022 39 O -0.261941 1.612205 40 O -0.257652 2.138167 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647531 47 V 0.139418 1.036994 48 V 0.145294 1.227534 49 V 0.145501 1.326051 50 V 0.161939 1.279272 51 V 0.163583 1.437120 52 V 0.165199 1.462195 53 V 0.184129 1.231464 54 V 0.185444 1.244469 55 V 0.195132 1.330529 56 V 0.206792 1.720927 57 V 0.211609 1.642419 58 V 0.224739 1.678891 59 V 0.228396 1.345007 60 V 0.238405 2.262707 61 V 0.239834 1.342935 62 V 0.256816 1.671846 63 V 0.284357 1.908815 64 V 0.316901 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084151 67 V 0.414580 2.306827 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955140 71 V 0.535601 1.884545 72 V 0.540798 2.627002 73 V 0.559943 2.117041 74 V 0.564685 2.336904 75 V 0.581442 1.864691 76 V 0.596313 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488707 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258098 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706109 93 V 0.854249 2.520582 94 V 0.856024 2.398293 95 V 0.857284 2.699940 96 V 0.876614 2.743623 97 V 0.888610 2.396609 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964049 2.503741 105 V 0.977223 2.597605 106 V 1.008643 2.595915 107 V 1.070069 2.655763 108 V 1.107316 2.604105 109 V 1.108403 2.749577 110 V 1.147202 2.600382 111 V 1.178598 2.470602 112 V 1.195583 2.769836 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671125 117 V 1.385274 2.960370 118 V 1.393039 2.854088 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618787 2.806168 124 V 1.636166 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147533 136 V 1.878027 3.566522 137 V 1.928308 3.416689 138 V 1.957435 3.268097 139 V 1.959291 3.421992 140 V 1.999321 3.447028 141 V 2.013071 3.952874 142 V 2.026601 3.614265 143 V 2.043208 3.410282 144 V 2.045763 3.629239 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626203 149 V 2.218586 3.817086 150 V 2.222345 3.630896 151 V 2.245368 3.718394 152 V 2.250940 3.954287 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676158 156 V 2.364173 3.797312 157 V 2.417372 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454274 3.866001 161 V 2.483784 3.936188 162 V 2.494379 3.967508 163 V 2.546862 4.033789 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105370 179 V 4.028668 10.807892 180 V 4.182259 10.211087 181 V 4.204135 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418463 10.691720 185 V 4.422060 10.511258 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154862 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199766331D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d)|C9H12O2|FD915|09-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-2.0391482777,0. 7780384972,-0.557170218|C,-0.7331791066,1.2945508712,0.1156944187|C,-0 .7331685052,-1.2945598822,0.1154639216|C,-2.0391457665,-0.7779407191,- 0.557301039|H,-2.9039090353,1.1697387498,-0.013207748|H,-2.1039481139, 1.1686640284,-1.5806970621|H,-2.9038957871,-1.1697343028,-0.0133886957 |H,-2.1039621573,-1.1683943585,-1.5808922587|C,-0.6279721013,0.6692490 279,1.4872316035|H,-0.5583298572,1.2775588159,2.3849602995|C,-0.627965 8882,-0.6694997089,1.4871126333|H,-0.558317877,-1.2779684034,2.3847332 661|H,-0.7141984438,-2.3878108144,0.1494297968|H,-0.7142208567,2.38779 60125,0.1498527132|C,0.4347676449,-0.7768249148,-0.7610408881|H,0.3391 791013,-1.1876390246,-1.7737736882|C,0.4347595039,0.7769811616,-0.7609 069271|H,0.3391554692,1.1879702217,-1.7735670826|C,2.3434911505,0.0000 017692,0.276913604|H,2.2469638389,-0.0000856499,1.3724133317|H,3.40266 55857,0.000028002,-0.0077405238|O,1.7231915047,1.1438678761,-0.2752396 47|O,1.723196975,-1.1437832549,-0.2754178101||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.5857096|RMSD=4.281e-009|RMSF=2.684e-005|Dipole=-0.6 590043,-0.0000025,0.0375786|Quadrupole=-0.6953455,-1.3340902,2.0294356 ,-0.0001183,1.4608838,-0.0002514|PG=C01 [X(C9H12O2)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 11 minutes 33.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:31:00 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0391482777,0.7780384972,-0.557170218 C,0,-0.7331791066,1.2945508712,0.1156944187 C,0,-0.7331685052,-1.2945598822,0.1154639216 C,0,-2.0391457665,-0.7779407191,-0.557301039 H,0,-2.9039090353,1.1697387498,-0.013207748 H,0,-2.1039481139,1.1686640284,-1.5806970621 H,0,-2.9038957871,-1.1697343028,-0.0133886957 H,0,-2.1039621573,-1.1683943585,-1.5808922587 C,0,-0.6279721013,0.6692490279,1.4872316035 H,0,-0.5583298572,1.2775588159,2.3849602995 C,0,-0.6279658882,-0.6694997089,1.4871126333 H,0,-0.558317877,-1.2779684034,2.3847332661 H,0,-0.7141984438,-2.3878108144,0.1494297968 H,0,-0.7142208567,2.3877960125,0.1498527132 C,0,0.4347676449,-0.7768249148,-0.7610408881 H,0,0.3391791013,-1.1876390246,-1.7737736882 C,0,0.4347595039,0.7769811616,-0.7609069271 H,0,0.3391554692,1.1879702217,-1.7735670826 C,0,2.3434911505,0.0000017692,0.276913604 H,0,2.2469638389,-0.0000856499,1.3724133317 H,0,3.4026655857,0.000028002,-0.0077405238 O,0,1.7231915047,1.1438678761,-0.275239647 O,0,1.723196975,-1.1437832549,-0.2754178101 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.556 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.511 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.511 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3387 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0997 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0968 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4135 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.224 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.5382 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.98 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.8462 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.2599 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.069 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.0765 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.5826 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 108.8346 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.2596 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 111.0691 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 106.0769 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.5825 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 108.8344 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.3727 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.98 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.8462 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.2237 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.5386 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.8329 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.5123 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.4404 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 124.0472 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.4405 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.5123 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 124.0472 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3557 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 113.7503 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9964 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 107.2745 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 104.9215 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3554 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 113.7508 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,17,22) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 110.0783 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 110.5276 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.5274 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.8075 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.8077 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.0349 calculate D2E/DX2 analytically ! ! A49 A(17,22,19) 108.7575 calculate D2E/DX2 analytically ! ! A50 A(15,23,19) 108.7576 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7003 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.7875 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 61.9714 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.9382 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.1491 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -176.3901 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.3717 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.541 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -59.7 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.5723 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.8804 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.5739 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.001 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5462 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8789 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.5483 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.001 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -122.3 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.7488 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.876 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.0752 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 122.8247 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -57.1264 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -62.0683 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 61.0054 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,22) -179.0983 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 54.2163 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) 177.2899 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,22) -62.8138 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 177.8495 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -59.0769 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,22) 60.8194 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7011 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.9371 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.3727 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.7882 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.15 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.5402 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -61.9705 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 176.3913 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 59.7011 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.749 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 122.2998 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.0751 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.8761 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 57.1266 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -122.8246 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -61.0061 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 62.0677 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,23) 179.0976 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) -177.2905 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -54.2167 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,23) 62.8131 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 59.0766 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -177.8496 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,23) -60.8198 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0001 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 179.9498 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -179.9498 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0003 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.4957 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) 122.459 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.4966 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0006 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,22) -116.0447 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) -122.4579 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,18) 116.0462 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0008 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,19) -106.8091 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,19) 132.1241 calculate D2E/DX2 analytically ! ! D73 D(17,15,23,19) 12.8624 calculate D2E/DX2 analytically ! ! D74 D(2,17,22,19) 106.8078 calculate D2E/DX2 analytically ! ! D75 D(15,17,22,19) -12.8638 calculate D2E/DX2 analytically ! ! D76 D(18,17,22,19) -132.1255 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,17) -99.5662 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,17) 139.451 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,17) 21.4775 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,15) 99.5669 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,15) -139.4503 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,15) -21.4769 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039148 0.778038 -0.557170 2 6 0 -0.733179 1.294551 0.115694 3 6 0 -0.733169 -1.294560 0.115464 4 6 0 -2.039146 -0.777941 -0.557301 5 1 0 -2.903909 1.169739 -0.013208 6 1 0 -2.103948 1.168664 -1.580697 7 1 0 -2.903896 -1.169734 -0.013389 8 1 0 -2.103962 -1.168394 -1.580892 9 6 0 -0.627972 0.669249 1.487232 10 1 0 -0.558330 1.277559 2.384960 11 6 0 -0.627966 -0.669500 1.487113 12 1 0 -0.558318 -1.277968 2.384733 13 1 0 -0.714198 -2.387811 0.149430 14 1 0 -0.714221 2.387796 0.149853 15 6 0 0.434768 -0.776825 -0.761041 16 1 0 0.339179 -1.187639 -1.773774 17 6 0 0.434760 0.776981 -0.760907 18 1 0 0.339155 1.187970 -1.773567 19 6 0 2.343491 0.000002 0.276914 20 1 0 2.246964 -0.000086 1.372413 21 1 0 3.402666 0.000028 -0.007741 22 8 0 1.723192 1.143868 -0.275240 23 8 0 1.723197 -1.143783 -0.275418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540410 2.589111 0.000000 4 C 1.555979 2.540412 1.557268 0.000000 5 H 1.094137 2.178133 3.286554 2.199388 0.000000 6 H 1.097449 2.184628 3.289904 2.200184 1.759819 7 H 2.199388 3.286545 2.178128 1.094137 2.339473 8 H 2.200184 3.289917 2.184632 1.097449 2.926502 9 C 2.486530 1.511021 2.397782 2.875045 2.771587 10 H 3.331437 2.276055 3.434673 3.882627 3.356274 11 C 2.875047 2.397781 1.511022 2.486527 3.288416 12 H 3.882630 3.434672 2.276056 3.331433 4.152492 13 H 3.503909 3.682565 1.093943 2.201508 4.180603 14 H 2.201507 1.093943 3.682565 3.503909 2.510973 15 C 2.929065 2.534435 1.549318 2.482289 3.936385 16 H 3.316693 3.298683 2.174990 2.702608 4.378863 17 C 2.482283 1.549319 2.534436 2.929069 3.443838 18 H 2.702590 2.174987 3.298677 3.316689 3.690077 19 C 4.528638 3.341818 3.341824 4.528644 5.384019 20 H 4.764402 3.483774 3.483787 4.764409 5.460762 21 H 5.524537 4.335463 4.335465 5.524542 6.414136 22 O 3.790583 2.491845 3.483143 4.234157 4.634586 23 O 4.234150 3.483134 2.491837 3.790583 5.179889 6 7 8 9 10 6 H 0.000000 7 H 2.926513 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288396 3.868962 0.000000 10 H 4.257609 4.152469 4.909140 1.086650 0.000000 11 C 3.868957 2.771569 3.440947 1.338749 2.145231 12 H 4.909136 3.356254 4.257606 2.145231 2.555527 13 H 4.192047 2.510975 2.532278 3.338078 4.296141 14 H 2.532277 4.180592 4.192058 2.179318 2.500527 15 C 3.301794 3.443840 2.696411 2.876678 3.886394 16 H 3.399752 3.690096 2.450819 3.875251 4.917092 17 C 2.696388 3.936382 3.301813 2.489002 3.336658 18 H 2.450781 4.378856 3.399765 3.440525 4.255215 19 C 4.959456 5.384016 4.959479 3.277553 3.807437 20 H 5.386768 5.460758 5.386791 2.954056 3.244580 21 H 5.844886 6.414132 5.844909 4.350729 4.800686 22 O 4.043740 5.179890 4.658153 2.976498 3.507118 23 O 4.658133 4.634579 4.043763 3.452827 4.259797 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500526 0.000000 14 H 3.338077 4.296141 4.775607 0.000000 15 C 2.488999 3.336654 2.178154 3.487797 0.000000 16 H 3.440526 4.255213 2.499746 4.194488 1.097057 17 C 2.876679 3.886396 3.487797 2.178156 1.553806 18 H 3.875248 4.917090 4.194482 2.499745 2.212413 19 C 3.277556 3.807441 3.881671 3.881663 2.307387 20 H 2.954064 3.244593 3.995673 3.995654 2.904997 21 H 4.350729 4.800687 4.761832 4.761830 3.159016 22 O 3.452844 4.259816 4.312072 2.769303 2.363282 23 O 2.976479 3.507096 2.769295 4.312066 1.424970 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097056 0.000000 19 C 3.103720 2.307385 3.103724 0.000000 20 H 3.866318 2.904991 3.866316 1.099744 0.000000 21 H 3.730198 3.159016 3.730207 1.096758 1.800131 22 O 3.097906 1.424969 2.040217 1.413533 2.073096 23 O 2.040220 2.363283 3.097918 1.413534 2.073095 21 22 23 21 H 0.000000 22 O 2.049526 0.000000 23 O 2.049529 2.287651 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 2.034365 -0.778000 -0.570702 2 6 0 0.731371 -1.294555 0.107875 3 6 0 0.731379 1.294556 0.107841 4 6 0 2.034373 0.777979 -0.570714 5 1 0 2.901513 -1.169748 -0.030587 6 1 0 2.094649 -1.168548 -1.594534 7 1 0 2.901516 1.169725 -0.030589 8 1 0 2.094680 1.168510 -1.594551 9 6 0 0.632216 -0.669357 1.479910 10 1 0 0.566528 -1.277734 2.377890 11 6 0 0.632219 0.669392 1.479893 12 1 0 0.566534 1.277793 2.377858 13 1 0 0.712566 2.387804 0.141974 14 1 0 0.712556 -2.387803 0.142033 15 6 0 -0.440414 0.776896 -0.763546 16 1 0 -0.349288 1.187786 -1.776659 17 6 0 -0.440417 -0.776910 -0.763530 18 1 0 -0.349281 -1.187823 -1.776633 19 6 0 -2.344549 0.000003 0.282754 20 1 0 -2.243193 0.000006 1.377818 21 1 0 -3.404968 0.000006 0.002772 22 8 0 -1.726698 -1.143825 -0.272215 23 8 0 -1.726687 1.143826 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622976 1.0592407 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.844393258376 -1.470207487616 -1.078469820008 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 3.844393258376 -1.470207487616 -1.078469820008 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 3.844393258376 -1.470207487616 -1.078469820008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.844393258376 -1.470207487616 -1.078469820008 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382091669321 -2.446354224576 0.203853292222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382091669321 -2.446354224576 0.203853292222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382091669321 -2.446354224576 0.203853292222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382091669321 -2.446354224576 0.203853292222 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382105089064 2.446356046096 0.203790220853 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382105089064 2.446356046096 0.203790220853 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382105089064 2.446356046096 0.203790220853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382105089064 2.446356046096 0.203790220853 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.844408681606 1.470167109864 -1.078493203505 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 3.844408681606 1.470167109864 -1.078493203505 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 3.844408681606 1.470167109864 -1.078493203505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.844408681606 1.470167109864 -1.078493203505 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.483064717045 -2.210503229727 -0.057800280458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.483064717045 -2.210503229727 -0.057800280458 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.958313792654 -2.208236321790 -3.013232470660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.958313792654 -2.208236321790 -3.013232470660 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.483070137116 2.210460148111 -0.057805603172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.483070137116 2.210460148111 -0.057805603172 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.958370634227 2.208164000929 -3.013265294288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.958370634227 2.208164000929 -3.013265294288 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.194715833565 -1.264900983024 2.796624168406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.194715833565 -1.264900983024 2.796624168406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.194715833565 -1.264900983024 2.796624168406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.194715833565 -1.264900983024 2.796624168406 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 1.070582905774 -2.414568155840 4.493561738545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 1.070582905774 -2.414568155840 4.493561738545 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.194721391997 1.264967500145 2.796591964127 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 1.194721391997 1.264967500145 2.796591964127 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 1.194721391997 1.264967500145 2.796591964127 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.194721391997 1.264967500145 2.796591964127 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.070593290146 2.414678432451 4.493500393416 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 1.070593290146 2.414678432451 4.493500393416 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.346555118892 4.512296256037 0.268291087338 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 1.346555118892 4.512296256037 0.268291087338 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.346535749510 -4.512292800016 0.268403175173 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 1.346535749510 -4.512292800016 0.268403175173 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.832262060859 1.468120093606 -1.442892251912 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.832262060859 1.468120093606 -1.442892251912 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.832262060859 1.468120093606 -1.442892251912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.832262060859 1.468120093606 -1.442892251912 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.660058993394 2.244590734015 -3.357398533525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.660058993394 2.244590734015 -3.357398533525 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.832266789432 -1.468147865306 -1.442862669142 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 48 SP 3 bf 125 - 128 -0.832266789432 -1.468147865306 -1.442862669142 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 49 SP 1 bf 129 - 132 -0.832266789432 -1.468147865306 -1.442862669142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.832266789432 -1.468147865306 -1.442862669142 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.660045071113 -2.244660157168 -3.357350009037 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.660045071113 -2.244660157168 -3.357350009037 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.430555234286 0.000005921197 0.534328027979 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 C19 Shell 54 SP 3 bf 142 - 145 -4.430555234286 0.000005921197 0.534328027979 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 C19 Shell 55 SP 1 bf 146 - 149 -4.430555234286 0.000005921197 0.534328027979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.430555234286 0.000005921197 0.534328027979 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -4.239020341890 0.000012222907 2.603698223578 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 -4.239020341890 0.000012222907 2.603698223578 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.434456814377 0.000011108324 0.005238768782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.434456814377 0.000011108324 0.005238768782 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262985726705 -2.161516375429 -0.514412433412 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 62 SP 3 bf 161 - 164 -3.262985726705 -2.161516375429 -0.514412433412 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 63 SP 1 bf 165 - 168 -3.262985726705 -2.161516375429 -0.514412433412 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262985726705 -2.161516375429 -0.514412433412 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262966293383 2.161517762859 -0.514420012814 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.262966293383 2.161517762859 -0.514420012814 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.262966293383 2.161517762859 -0.514420012814 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262966293383 2.161517762859 -0.514420012814 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066345951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_full_molecule_initial_minimisation_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.49D-13 8.76D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.18D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00003 0.00002 -0.00002 -0.00007 0.00008 2 2S 0.00012 0.00009 -0.00006 -0.00018 0.00024 3 2PX -0.00004 -0.00002 0.00001 0.00010 -0.00014 4 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 5 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 6 3S -0.00069 -0.00044 0.00016 0.00054 -0.00079 7 3PX 0.00046 0.00024 -0.00025 -0.00044 0.00097 8 3PY -0.00011 0.00008 0.00014 -0.00009 0.00025 9 3PZ 0.00013 0.00001 -0.00002 -0.00038 0.00078 10 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 11 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 12 4ZZ 0.00004 0.00004 -0.00001 -0.00006 0.00009 13 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 15 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 16 2 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 17 2S 0.00006 0.00005 0.00017 -0.00022 0.00041 18 2PX -0.00005 -0.00005 0.00002 0.00008 0.00020 19 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00327 -0.00560 22 3PX 0.00019 0.00029 0.00020 -0.00182 0.00267 23 3PY -0.00006 -0.00016 -0.00067 0.00047 -0.00144 24 3PZ -0.00008 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 -0.00001 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 27 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 28 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 29 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 31 3 C 1S -0.00001 0.00001 0.00004 0.00137 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 34 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 0.00000 -0.00110 0.00326 0.00561 37 3PX -0.00016 0.00031 0.00020 -0.00182 -0.00268 38 3PY -0.00004 0.00017 0.00067 -0.00046 -0.00144 39 3PZ 0.00005 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00001 0.00001 0.00003 -0.00003 -0.00002 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 48 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 49 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 50 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 51 3S 0.00063 -0.00051 0.00016 0.00054 0.00079 52 3PX -0.00043 0.00029 -0.00025 -0.00044 -0.00097 53 3PY -0.00012 -0.00006 -0.00014 0.00009 0.00025 54 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 55 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 62 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 63 6 H 1S 0.00007 0.00003 -0.00003 -0.00005 0.00012 64 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 65 7 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 66 2S 0.00014 -0.00007 0.00011 0.00041 0.00062 67 8 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 68 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 70 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 71 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 72 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 73 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 74 3S -0.00007 0.00025 0.00091 0.00003 -0.00294 75 3PX 0.00002 -0.00003 -0.00005 0.00001 0.00009 76 3PY -0.00002 0.00006 -0.00012 0.00040 -0.00207 77 3PZ 0.00000 -0.00019 -0.00044 -0.00042 0.00107 78 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 79 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 80 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 81 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 82 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 83 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 84 10 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 85 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 86 11 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 87 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 88 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 89 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 90 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 91 3S 0.00010 0.00024 0.00091 0.00002 0.00294 92 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 93 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 94 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00107 95 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 96 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 97 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 98 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 99 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 100 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 101 12 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 102 2S -0.00001 0.00008 -0.00001 0.00025 0.00057 103 13 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 104 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 105 14 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 106 2S -0.00004 -0.00006 -0.00021 0.00006 0.00002 107 15 C 1S -0.00001 0.00000 -0.00018 0.70186 0.70292 108 2S -0.00010 0.00018 -0.00039 0.03512 0.03647 109 2PX 0.00025 -0.00022 -0.00002 -0.00041 -0.00029 110 2PY -0.00009 0.00011 0.00016 -0.00008 0.00005 111 2PZ -0.00010 0.00007 -0.00002 0.00038 0.00042 112 3S 0.00150 -0.00129 0.00121 -0.01052 -0.02516 113 3PX -0.00137 0.00082 -0.00080 -0.00035 -0.00035 114 3PY 0.00027 -0.00043 -0.00052 -0.00067 0.00479 115 3PZ 0.00046 -0.00010 0.00087 -0.00143 -0.00404 116 4XX -0.00017 0.00012 0.00012 -0.00611 -0.00583 117 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00583 118 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 119 4XY 0.00006 -0.00008 0.00004 -0.00006 0.00001 120 4XZ 0.00004 -0.00004 -0.00014 -0.00009 -0.00008 121 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 122 16 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 123 2S 0.00003 0.00010 0.00025 0.00155 0.00120 124 17 C 1S 0.00001 -0.00001 -0.00018 0.70257 -0.70221 125 2S 0.00012 0.00017 -0.00039 0.03515 -0.03644 126 2PX -0.00027 -0.00019 -0.00002 -0.00041 0.00029 127 2PY -0.00010 -0.00009 -0.00016 0.00008 0.00005 128 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 129 3S -0.00164 -0.00111 0.00121 -0.01054 0.02515 130 3PX 0.00146 0.00065 -0.00080 -0.00035 0.00035 131 3PY 0.00032 0.00039 0.00052 0.00067 0.00479 132 3PZ -0.00047 -0.00004 0.00087 -0.00144 0.00404 133 4XX 0.00018 0.00010 0.00012 -0.00611 0.00582 134 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 135 4ZZ 0.00004 0.00001 -0.00007 -0.00610 0.00573 136 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 137 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 138 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 139 18 H 1S 0.00006 0.00008 0.00006 -0.00019 -0.00019 140 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 141 19 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 142 2S 0.00002 0.00040 0.04870 -0.00069 0.00000 143 2PX 0.00001 0.00019 0.00080 -0.00002 0.00000 144 2PY -0.00044 0.00003 0.00000 0.00000 -0.00016 145 2PZ -0.00001 -0.00021 -0.00058 -0.00010 0.00000 146 3S -0.00017 -0.00295 -0.01382 0.00293 0.00000 147 3PX -0.00004 -0.00061 -0.00078 0.00182 0.00000 148 3PY 0.00122 -0.00007 0.00000 0.00000 -0.00006 149 3PZ 0.00004 0.00072 -0.00013 -0.00027 0.00000 150 4XX 0.00001 0.00009 -0.00874 0.00009 0.00000 151 4YY 0.00002 0.00037 -0.00872 -0.00003 0.00000 152 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 153 4XY -0.00012 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 155 4YZ 0.00015 -0.00001 0.00000 0.00000 -0.00004 156 20 H 1S 0.00001 0.00015 -0.00003 -0.00018 0.00000 157 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 158 21 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00001 0.00010 0.00232 0.00039 0.00000 160 22 O 1S 0.74228 0.65913 -0.00008 -0.00006 0.00017 161 2S 0.01918 0.01710 -0.00003 -0.00006 0.00059 162 2PX 0.00025 0.00022 0.00010 -0.00009 0.00006 163 2PY 0.00063 0.00053 -0.00002 0.00001 0.00003 164 2PZ 0.00006 0.00007 -0.00005 0.00006 0.00001 165 3S 0.01009 0.00884 0.00131 0.00086 -0.00504 166 3PX 0.00037 0.00020 -0.00064 0.00051 -0.00128 167 3PY 0.00024 0.00038 -0.00028 -0.00047 -0.00055 168 3PZ -0.00007 -0.00008 0.00027 -0.00028 -0.00009 169 4XX -0.00619 -0.00548 -0.00019 -0.00036 0.00057 170 4YY -0.00618 -0.00556 -0.00050 -0.00002 0.00045 171 4ZZ -0.00617 -0.00546 0.00001 -0.00012 0.00035 172 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 173 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 174 4YZ -0.00002 -0.00002 -0.00022 0.00000 -0.00009 175 23 O 1S -0.65913 0.74229 -0.00008 -0.00006 -0.00017 176 2S -0.01703 0.01925 -0.00003 -0.00006 -0.00059 177 2PX -0.00023 0.00025 0.00010 -0.00009 -0.00006 178 2PY 0.00056 -0.00060 0.00002 -0.00001 0.00003 179 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 180 3S -0.00897 0.00997 0.00131 0.00086 0.00504 181 3PX -0.00034 0.00024 -0.00064 0.00051 0.00128 182 3PY 0.00020 -0.00041 0.00028 0.00047 -0.00055 183 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 184 4XX 0.00550 -0.00617 -0.00019 -0.00036 -0.00057 185 4YY 0.00548 -0.00625 -0.00050 -0.00002 -0.00045 186 4ZZ 0.00548 -0.00615 0.00001 -0.00012 -0.00035 187 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 188 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 189 4YZ -0.00002 0.00002 0.00022 0.00000 -0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S 0.01829 0.01886 0.70205 -0.70195 0.00065 2 2S 0.00034 0.00072 0.03528 -0.03602 -0.00030 3 2PX -0.00038 -0.00004 -0.00016 0.00020 0.00003 4 2PY 0.00008 -0.00002 0.00002 -0.00005 -0.00009 5 2PZ 0.00021 0.00002 0.00003 -0.00002 -0.00016 6 3S 0.01019 0.00305 -0.01008 0.01945 0.00094 7 3PX -0.00359 -0.00115 0.00088 -0.00172 -0.00041 8 3PY 0.00113 -0.00043 0.00092 0.00303 0.00012 9 3PZ 0.00154 0.00055 -0.00030 0.00047 0.00087 10 4XX -0.00020 -0.00036 -0.00638 0.00609 -0.00007 11 4YY -0.00026 -0.00029 -0.00664 0.00597 -0.00014 12 4ZZ -0.00022 -0.00032 -0.00628 0.00603 -0.00008 13 4XY -0.00013 -0.00014 -0.00007 -0.00003 0.00000 14 4XZ 0.00000 0.00005 0.00008 -0.00008 -0.00009 15 4YZ 0.00008 0.00008 0.00002 0.00002 -0.00001 16 2 C 1S 0.70507 0.69927 -0.01908 0.01841 -0.00880 17 2S 0.03818 0.03539 -0.00108 0.00107 -0.00038 18 2PX 0.00010 0.00001 -0.00007 -0.00012 0.00002 19 2PY 0.00083 0.00021 -0.00002 -0.00001 0.00002 20 2PZ -0.00007 0.00001 0.00001 0.00014 -0.00007 21 3S -0.03057 -0.01470 0.00272 -0.00370 0.00107 22 3PX 0.00069 0.00031 0.00118 -0.00114 -0.00020 23 3PY -0.00994 -0.00119 0.00000 -0.00030 -0.00001 24 3PZ 0.00008 0.00007 -0.00067 0.00064 0.00118 25 4XX -0.00585 -0.00631 -0.00004 0.00001 0.00000 26 4YY -0.00557 -0.00600 0.00011 -0.00003 0.00012 27 4ZZ -0.00574 -0.00624 0.00000 -0.00002 -0.00013 28 4XY 0.00005 0.00002 -0.00004 0.00004 -0.00001 29 4XZ 0.00000 0.00000 0.00006 -0.00008 0.00000 30 4YZ -0.00004 -0.00001 0.00001 -0.00001 -0.00003 31 3 C 1S -0.69981 0.70454 -0.01907 -0.01842 -0.00880 32 2S -0.03791 0.03568 -0.00108 -0.00107 -0.00038 33 2PX -0.00010 0.00001 -0.00007 0.00012 0.00002 34 2PY 0.00083 -0.00022 0.00002 -0.00001 -0.00002 35 2PZ 0.00007 0.00001 0.00001 -0.00014 -0.00007 36 3S 0.03046 -0.01493 0.00272 0.00370 0.00107 37 3PX -0.00069 0.00032 0.00118 0.00114 -0.00020 38 3PY -0.00993 0.00127 0.00000 -0.00030 0.00001 39 3PZ -0.00008 0.00007 -0.00067 -0.00064 0.00118 40 4XX 0.00580 -0.00635 -0.00003 -0.00001 0.00000 41 4YY 0.00552 -0.00604 0.00011 0.00003 0.00012 42 4ZZ 0.00570 -0.00629 0.00000 0.00002 -0.00013 43 4XY 0.00005 -0.00002 0.00004 0.00004 0.00001 44 4XZ 0.00000 0.00000 0.00006 0.00008 0.00000 45 4YZ -0.00004 0.00001 -0.00001 -0.00001 0.00003 46 4 C 1S -0.01814 0.01900 0.70168 0.70231 0.00065 47 2S -0.00033 0.00072 0.03527 0.03604 -0.00030 48 2PX 0.00038 -0.00005 -0.00016 -0.00020 0.00003 49 2PY 0.00008 0.00002 -0.00002 -0.00005 0.00009 50 2PZ -0.00021 0.00002 0.00003 0.00002 -0.00016 51 3S -0.01017 0.00313 -0.01007 -0.01946 0.00094 52 3PX 0.00358 -0.00118 0.00088 0.00172 -0.00041 53 3PY 0.00114 0.00042 -0.00092 0.00303 -0.00012 54 3PZ -0.00154 0.00057 -0.00030 -0.00047 0.00087 55 4XX 0.00020 -0.00036 -0.00638 -0.00609 -0.00007 56 4YY 0.00025 -0.00029 -0.00664 -0.00598 -0.00014 57 4ZZ 0.00022 -0.00032 -0.00628 -0.00603 -0.00008 58 4XY -0.00013 0.00014 0.00007 -0.00003 0.00000 59 4XZ 0.00000 0.00005 0.00008 0.00008 -0.00009 60 4YZ 0.00008 -0.00008 -0.00002 0.00002 0.00001 61 5 H 1S -0.00031 -0.00011 -0.00012 -0.00020 -0.00013 62 2S 0.00000 -0.00008 0.00177 -0.00180 -0.00012 63 6 H 1S -0.00036 -0.00011 -0.00009 -0.00030 0.00002 64 2S -0.00016 -0.00010 0.00187 -0.00200 0.00048 65 7 H 1S 0.00031 -0.00011 -0.00012 0.00020 -0.00013 66 2S 0.00000 -0.00008 0.00177 0.00180 -0.00012 67 8 H 1S 0.00036 -0.00012 -0.00009 0.00030 0.00002 68 2S 0.00016 -0.00010 0.00187 0.00200 0.00048 69 9 C 1S 0.00824 0.00864 -0.00103 0.00086 0.70196 70 2S 0.00022 0.00021 -0.00037 0.00048 0.03494 71 2PX 0.00003 0.00002 -0.00004 0.00000 -0.00006 72 2PY 0.00007 0.00000 -0.00009 -0.00004 -0.00010 73 2PZ -0.00022 0.00001 0.00012 -0.00015 -0.00031 74 3S 0.01110 0.00308 0.00051 -0.00287 -0.00733 75 3PX 0.00047 0.00004 0.00010 -0.00019 0.00012 76 3PY 0.00127 -0.00053 0.00035 -0.00147 0.00031 77 3PZ -0.00659 -0.00143 -0.00061 0.00139 0.00128 78 4XX -0.00013 -0.00021 -0.00010 0.00010 -0.00666 79 4YY -0.00012 -0.00011 -0.00008 0.00013 -0.00654 80 4ZZ -0.00009 -0.00021 -0.00008 0.00007 -0.00656 81 4XY 0.00002 0.00002 0.00004 -0.00005 0.00001 82 4XZ -0.00002 0.00000 -0.00007 0.00008 -0.00004 83 4YZ -0.00011 -0.00017 0.00005 0.00004 -0.00013 84 10 H 1S 0.00006 -0.00014 0.00007 -0.00007 -0.00038 85 2S 0.00131 0.00017 0.00026 -0.00055 0.00112 86 11 C 1S -0.00818 0.00870 -0.00103 -0.00086 0.70177 87 2S -0.00022 0.00022 -0.00036 -0.00048 0.03493 88 2PX -0.00003 0.00002 -0.00004 0.00000 -0.00006 89 2PY 0.00007 0.00000 0.00009 -0.00004 0.00010 90 2PZ 0.00022 0.00001 0.00012 0.00015 -0.00031 91 3S -0.01108 0.00316 0.00051 0.00287 -0.00733 92 3PX -0.00047 0.00005 0.00010 0.00019 0.00012 93 3PY 0.00127 0.00052 -0.00035 -0.00147 -0.00031 94 3PZ 0.00658 -0.00148 -0.00061 -0.00139 0.00128 95 4XX 0.00013 -0.00021 -0.00010 -0.00010 -0.00665 96 4YY 0.00012 -0.00011 -0.00008 -0.00013 -0.00653 97 4ZZ 0.00009 -0.00021 -0.00008 -0.00007 -0.00656 98 4XY 0.00002 -0.00002 -0.00004 -0.00005 -0.00001 99 4XZ 0.00002 0.00000 -0.00007 -0.00008 -0.00004 100 4YZ -0.00011 0.00017 -0.00005 0.00004 0.00013 101 12 H 1S -0.00006 -0.00014 0.00007 0.00007 -0.00038 102 2S -0.00131 0.00018 0.00026 0.00055 0.00112 103 13 H 1S 0.00011 -0.00001 -0.00015 -0.00014 -0.00005 104 2S 0.00028 0.00187 -0.00012 -0.00029 -0.00010 105 14 H 1S -0.00011 -0.00001 -0.00015 0.00014 -0.00005 106 2S -0.00027 0.00187 -0.00012 0.00029 -0.00010 107 15 C 1S 0.00170 -0.00160 0.00005 0.00003 0.00001 108 2S 0.00105 -0.00044 -0.00011 -0.00018 -0.00033 109 2PX -0.00026 0.00006 -0.00006 -0.00007 -0.00005 110 2PY 0.00009 0.00007 -0.00001 -0.00004 0.00014 111 2PZ -0.00013 -0.00004 0.00007 0.00007 -0.00015 112 3S -0.01367 0.00406 -0.00018 0.00028 0.00124 113 3PX -0.00266 0.00091 0.00090 0.00159 -0.00015 114 3PY 0.00157 0.00046 -0.00019 -0.00048 -0.00009 115 3PZ -0.00426 0.00123 -0.00062 -0.00146 0.00105 116 4XX -0.00005 -0.00016 -0.00004 -0.00005 -0.00003 117 4YY 0.00013 -0.00014 -0.00005 -0.00008 -0.00015 118 4ZZ 0.00015 -0.00020 -0.00006 -0.00007 -0.00005 119 4XY 0.00011 -0.00013 0.00003 -0.00004 -0.00002 120 4XZ 0.00007 -0.00006 0.00006 0.00003 0.00002 121 4YZ 0.00010 -0.00007 -0.00003 0.00000 0.00005 122 16 H 1S 0.00025 -0.00009 -0.00005 -0.00020 0.00005 123 2S -0.00033 -0.00001 -0.00039 -0.00056 0.00040 124 17 C 1S -0.00171 -0.00159 0.00005 -0.00003 0.00001 125 2S -0.00105 -0.00043 -0.00011 0.00018 -0.00033 126 2PX 0.00026 0.00006 -0.00006 0.00007 -0.00005 127 2PY 0.00009 -0.00007 0.00001 -0.00004 -0.00014 128 2PZ 0.00013 -0.00004 0.00007 -0.00007 -0.00015 129 3S 0.01370 0.00395 -0.00018 -0.00028 0.00124 130 3PX 0.00266 0.00089 0.00090 -0.00159 -0.00015 131 3PY 0.00157 -0.00047 0.00019 -0.00048 0.00009 132 3PZ 0.00427 0.00119 -0.00062 0.00146 0.00106 133 4XX 0.00005 -0.00016 -0.00004 0.00005 -0.00003 134 4YY -0.00013 -0.00014 -0.00005 0.00008 -0.00015 135 4ZZ -0.00015 -0.00020 -0.00006 0.00007 -0.00005 136 4XY 0.00011 0.00013 -0.00003 -0.00004 0.00002 137 4XZ -0.00007 -0.00006 0.00006 -0.00003 0.00002 138 4YZ 0.00010 0.00007 0.00003 0.00000 -0.00005 139 18 H 1S -0.00025 -0.00008 -0.00005 0.00020 0.00005 140 2S 0.00033 -0.00001 -0.00039 0.00056 0.00040 141 19 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 142 2S 0.00000 0.00019 -0.00007 0.00000 -0.00012 143 2PX 0.00000 0.00008 -0.00002 0.00000 -0.00018 144 2PY -0.00009 0.00000 0.00000 0.00002 0.00000 145 2PZ 0.00000 0.00007 0.00002 0.00000 -0.00012 146 3S 0.00000 -0.00089 0.00007 0.00000 0.00102 147 3PX 0.00000 -0.00083 -0.00003 0.00000 0.00153 148 3PY 0.00028 0.00000 0.00000 0.00016 0.00000 149 3PZ 0.00000 -0.00031 -0.00010 0.00000 -0.00014 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00012 151 4YY 0.00000 0.00006 0.00003 0.00000 0.00001 152 4ZZ 0.00000 0.00006 -0.00002 0.00000 -0.00001 153 4XY -0.00002 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00010 155 4YZ -0.00002 0.00000 0.00000 -0.00004 0.00000 156 20 H 1S 0.00000 0.00014 0.00001 0.00000 -0.00034 157 2S 0.00000 0.00028 0.00007 0.00000 0.00042 158 21 H 1S 0.00000 -0.00003 -0.00001 0.00000 0.00010 159 2S 0.00000 -0.00035 -0.00002 0.00000 0.00058 160 22 O 1S 0.00003 -0.00001 -0.00006 0.00006 0.00008 161 2S 0.00019 -0.00004 -0.00028 0.00026 0.00041 162 2PX -0.00004 -0.00003 -0.00005 0.00004 0.00003 163 2PY -0.00001 0.00000 0.00000 -0.00002 0.00003 164 2PZ 0.00002 -0.00002 0.00001 -0.00001 -0.00001 165 3S -0.00170 -0.00003 0.00148 -0.00162 -0.00230 166 3PX -0.00097 -0.00018 0.00054 -0.00065 -0.00046 167 3PY -0.00030 0.00007 0.00012 0.00003 -0.00063 168 3PZ -0.00008 0.00019 -0.00010 0.00014 -0.00018 169 4XX -0.00007 -0.00005 -0.00012 0.00009 0.00020 170 4YY 0.00003 -0.00008 -0.00020 0.00019 0.00013 171 4ZZ 0.00010 0.00000 -0.00020 0.00018 0.00026 172 4XY -0.00008 -0.00002 0.00004 -0.00002 -0.00005 173 4XZ 0.00003 0.00004 -0.00001 -0.00001 -0.00001 174 4YZ -0.00003 -0.00003 0.00000 0.00001 -0.00005 175 23 O 1S -0.00003 -0.00001 -0.00006 -0.00006 0.00008 176 2S -0.00019 -0.00004 -0.00028 -0.00026 0.00041 177 2PX 0.00004 -0.00003 -0.00005 -0.00004 0.00003 178 2PY -0.00001 0.00000 0.00000 -0.00002 -0.00003 179 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00001 180 3S 0.00169 -0.00004 0.00148 0.00162 -0.00230 181 3PX 0.00097 -0.00019 0.00054 0.00065 -0.00046 182 3PY -0.00030 -0.00007 -0.00012 0.00003 0.00063 183 3PZ 0.00008 0.00019 -0.00010 -0.00014 -0.00018 184 4XX 0.00007 -0.00005 -0.00012 -0.00009 0.00020 185 4YY -0.00003 -0.00008 -0.00020 -0.00019 0.00013 186 4ZZ -0.00010 0.00000 -0.00020 -0.00018 0.00026 187 4XY -0.00008 0.00002 -0.00004 -0.00002 0.00005 188 4XZ -0.00003 0.00004 -0.00001 0.00001 -0.00001 189 4YZ -0.00003 0.00003 0.00000 0.00001 0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 1 1 C 1S -0.00046 -0.00193 0.00115 -0.07002 0.00599 2 2S 0.00044 0.00531 -0.00417 0.13124 -0.01019 3 2PX -0.00004 -0.00299 0.00220 -0.03437 -0.00814 4 2PY -0.00004 0.00065 0.00122 0.01864 -0.00322 5 2PZ 0.00014 0.00043 0.00011 0.01707 -0.01750 6 3S -0.00232 -0.00224 0.00930 0.08473 -0.01137 7 3PX 0.00036 0.00402 -0.00766 -0.00072 -0.00191 8 3PY -0.00101 -0.00012 0.00661 0.00335 0.00008 9 3PZ -0.00154 0.00095 -0.00383 0.00033 -0.00446 10 4XX 0.00009 0.00031 -0.00016 0.00127 0.00134 11 4YY 0.00011 0.00036 0.00006 0.00110 0.00001 12 4ZZ 0.00008 0.00032 -0.00019 -0.00120 -0.00057 13 4XY 0.00004 -0.00008 -0.00035 -0.00027 0.00004 14 4XZ 0.00006 -0.00014 0.00001 -0.00201 0.00099 15 4YZ -0.00007 -0.00012 0.00013 0.00011 -0.00011 16 2 C 1S 0.00829 -0.00963 0.01077 -0.09073 0.00351 17 2S 0.00006 0.01733 -0.01589 0.16464 -0.00498 18 2PX -0.00001 -0.01119 0.01347 0.00294 -0.03644 19 2PY -0.00001 0.00496 -0.00123 0.04478 -0.00881 20 2PZ -0.00017 -0.00377 0.00480 0.00239 -0.07152 21 3S -0.00095 0.00714 -0.03153 0.14094 -0.01078 22 3PX -0.00029 0.00054 0.00965 0.00427 -0.00609 23 3PY 0.00002 0.00071 -0.01143 0.02486 -0.01064 24 3PZ -0.00071 -0.00255 -0.00152 -0.00393 -0.01626 25 4XX -0.00003 0.00222 -0.00288 -0.00240 0.00439 26 4YY 0.00001 0.00002 0.00040 0.00067 -0.00081 27 4ZZ 0.00013 0.00015 0.00034 -0.00082 -0.00277 28 4XY -0.00003 -0.00098 0.00118 0.00039 -0.00256 29 4XZ -0.00002 0.00146 -0.00156 -0.00041 0.00451 30 4YZ 0.00009 -0.00056 0.00041 0.00083 -0.00668 31 3 C 1S -0.00829 -0.00963 -0.01077 -0.09073 0.00352 32 2S -0.00006 0.01733 0.01590 0.16464 -0.00500 33 2PX 0.00001 -0.01119 -0.01347 0.00294 -0.03644 34 2PY -0.00001 -0.00496 -0.00123 -0.04478 0.00881 35 2PZ 0.00017 -0.00377 -0.00480 0.00239 -0.07152 36 3S 0.00095 0.00714 0.03153 0.14094 -0.01080 37 3PX 0.00029 0.00054 -0.00965 0.00427 -0.00609 38 3PY 0.00002 -0.00071 -0.01143 -0.02486 0.01064 39 3PZ 0.00071 -0.00255 0.00152 -0.00392 -0.01626 40 4XX 0.00003 0.00222 0.00288 -0.00240 0.00439 41 4YY -0.00001 0.00002 -0.00040 0.00067 -0.00081 42 4ZZ -0.00013 0.00015 -0.00034 -0.00082 -0.00277 43 4XY -0.00003 0.00098 0.00118 -0.00039 0.00256 44 4XZ 0.00002 0.00146 0.00156 -0.00041 0.00451 45 4YZ 0.00009 0.00056 0.00041 -0.00083 0.00668 46 4 C 1S 0.00046 -0.00193 -0.00115 -0.07002 0.00600 47 2S -0.00044 0.00531 0.00417 0.13124 -0.01020 48 2PX 0.00004 -0.00299 -0.00220 -0.03437 -0.00814 49 2PY -0.00004 -0.00065 0.00122 -0.01864 0.00321 50 2PZ -0.00014 0.00043 -0.00011 0.01707 -0.01750 51 3S 0.00232 -0.00224 -0.00930 0.08473 -0.01138 52 3PX -0.00036 0.00402 0.00766 -0.00072 -0.00191 53 3PY -0.00101 0.00012 0.00661 -0.00335 -0.00008 54 3PZ 0.00154 0.00095 0.00383 0.00033 -0.00446 55 4XX -0.00009 0.00031 0.00016 0.00127 0.00134 56 4YY -0.00011 0.00036 -0.00006 0.00110 0.00001 57 4ZZ -0.00008 0.00032 0.00019 -0.00120 -0.00057 58 4XY 0.00004 0.00008 -0.00035 0.00027 -0.00004 59 4XZ -0.00006 -0.00014 -0.00001 -0.00201 0.00099 60 4YZ -0.00007 0.00012 0.00013 -0.00011 0.00011 61 5 H 1S 0.00025 0.00044 -0.00005 0.03100 -0.00869 62 2S 0.00017 -0.00181 0.00339 0.00226 -0.00224 63 6 H 1S -0.00003 0.00130 -0.00173 0.03129 0.00341 64 2S -0.00069 0.00025 -0.00032 0.00359 0.00249 65 7 H 1S -0.00025 0.00044 0.00005 0.03100 -0.00869 66 2S -0.00017 -0.00181 -0.00339 0.00226 -0.00224 67 8 H 1S 0.00003 0.00130 0.00173 0.03129 0.00341 68 2S 0.00069 0.00025 0.00032 0.00359 0.00249 69 9 C 1S -0.70213 -0.00473 0.00257 -0.07888 0.09595 70 2S -0.03586 0.00651 -0.00357 0.14956 -0.18463 71 2PX -0.00002 -0.00182 0.00154 0.00433 -0.00669 72 2PY -0.00026 0.00069 0.00250 0.03533 -0.06334 73 2PZ 0.00042 -0.00433 0.00315 -0.04677 -0.00317 74 3S 0.01794 0.00810 0.00153 0.08855 -0.13682 75 3PX 0.00020 -0.00192 0.00145 0.00038 -0.00042 76 3PY 0.00496 0.00062 -0.00021 -0.00137 -0.00484 77 3PZ -0.00321 -0.00264 -0.00490 0.00001 -0.00373 78 4XX 0.00649 -0.00046 -0.00017 -0.00813 0.00941 79 4YY 0.00611 -0.00020 0.00053 0.00228 -0.00425 80 4ZZ 0.00629 0.00012 -0.00026 0.00277 0.00290 81 4XY -0.00001 0.00000 -0.00005 0.00003 -0.00019 82 4XZ 0.00003 0.00055 -0.00051 -0.00096 0.00156 83 4YZ 0.00000 0.00017 -0.00030 -0.00058 0.00263 84 10 H 1S 0.00038 0.00090 -0.00059 0.02689 -0.05050 85 2S -0.00024 0.00058 0.00126 -0.00096 -0.00959 86 11 C 1S 0.70232 -0.00473 -0.00257 -0.07888 0.09595 87 2S 0.03587 0.00651 0.00357 0.14956 -0.18464 88 2PX 0.00002 -0.00182 -0.00154 0.00433 -0.00669 89 2PY -0.00026 -0.00069 0.00250 -0.03533 0.06334 90 2PZ -0.00042 -0.00433 -0.00315 -0.04677 -0.00316 91 3S -0.01794 0.00810 -0.00152 0.08855 -0.13682 92 3PX -0.00020 -0.00192 -0.00145 0.00038 -0.00042 93 3PY 0.00496 -0.00062 -0.00021 0.00137 0.00484 94 3PZ 0.00321 -0.00264 0.00490 0.00001 -0.00372 95 4XX -0.00649 -0.00046 0.00017 -0.00813 0.00941 96 4YY -0.00611 -0.00020 -0.00053 0.00228 -0.00425 97 4ZZ -0.00629 0.00012 0.00026 0.00277 0.00290 98 4XY -0.00001 0.00000 -0.00005 -0.00003 0.00019 99 4XZ -0.00003 0.00055 0.00051 -0.00096 0.00156 100 4YZ 0.00000 -0.00017 -0.00030 0.00058 -0.00263 101 12 H 1S -0.00038 0.00090 0.00059 0.02689 -0.05050 102 2S 0.00024 0.00058 -0.00126 -0.00096 -0.00959 103 13 H 1S 0.00000 0.00290 0.00452 0.03611 0.00016 104 2S -0.00025 0.00181 0.00430 0.00822 -0.00271 105 14 H 1S 0.00000 0.00290 -0.00452 0.03611 0.00016 106 2S 0.00025 0.00181 -0.00430 0.00822 -0.00271 107 15 C 1S -0.00003 -0.05404 -0.04618 -0.05665 -0.09878 108 2S -0.00065 0.09944 0.09465 0.10923 0.19688 109 2PX -0.00001 -0.06050 -0.06573 0.04998 -0.00857 110 2PY -0.00005 -0.00760 0.03556 -0.01696 -0.03211 111 2PZ -0.00021 0.02589 0.02747 0.01818 -0.02382 112 3S 0.00380 0.03860 -0.01015 0.06884 0.15492 113 3PX -0.00049 0.00498 0.01866 0.00678 0.01005 114 3PY -0.00112 -0.00350 0.01174 -0.00515 -0.01248 115 3PZ 0.00258 -0.00018 -0.02117 0.00232 -0.00802 116 4XX -0.00009 0.00794 0.01013 -0.00255 -0.00453 117 4YY -0.00013 -0.00166 -0.00874 0.00105 0.00309 118 4ZZ -0.00012 -0.00357 -0.00156 -0.00041 -0.00394 119 4XY -0.00002 -0.00157 -0.00530 0.00083 -0.00124 120 4XZ 0.00002 -0.00705 -0.00739 0.00460 -0.00120 121 4YZ -0.00007 -0.00021 0.00153 -0.00045 -0.00134 122 16 H 1S 0.00009 0.01543 0.01753 0.02614 0.06613 123 2S 0.00087 0.00029 -0.00284 0.00363 0.01441 124 17 C 1S 0.00003 -0.05404 0.04618 -0.05665 -0.09879 125 2S 0.00065 0.09945 -0.09465 0.10923 0.19688 126 2PX 0.00001 -0.06051 0.06573 0.04998 -0.00857 127 2PY -0.00005 0.00760 0.03556 0.01696 0.03210 128 2PZ 0.00021 0.02589 -0.02747 0.01818 -0.02382 129 3S -0.00379 0.03860 0.01015 0.06884 0.15492 130 3PX 0.00049 0.00498 -0.01866 0.00678 0.01005 131 3PY -0.00112 0.00350 0.01174 0.00515 0.01248 132 3PZ -0.00258 -0.00018 0.02117 0.00232 -0.00802 133 4XX 0.00009 0.00794 -0.01013 -0.00255 -0.00453 134 4YY 0.00013 -0.00166 0.00874 0.00105 0.00309 135 4ZZ 0.00012 -0.00357 0.00156 -0.00041 -0.00394 136 4XY -0.00002 0.00157 -0.00530 -0.00083 0.00124 137 4XZ -0.00002 -0.00705 0.00739 0.00460 -0.00120 138 4YZ -0.00007 0.00021 0.00153 0.00045 0.00134 139 18 H 1S -0.00009 0.01543 -0.01753 0.02614 0.06613 140 2S -0.00087 0.00029 0.00284 0.00363 0.01441 141 19 C 1S 0.00000 -0.08572 0.00000 0.03447 0.08955 142 2S 0.00000 0.16581 0.00000 -0.06972 -0.18576 143 2PX 0.00000 0.06629 0.00000 -0.00810 0.00821 144 2PY -0.00006 0.00000 0.13086 0.00000 0.00000 145 2PZ 0.00000 -0.05401 0.00000 0.01616 0.00346 146 3S 0.00000 0.03064 0.00000 -0.03487 -0.13186 147 3PX 0.00000 -0.01159 0.00000 0.00112 0.00559 148 3PY 0.00009 0.00000 0.00847 0.00000 0.00000 149 3PZ 0.00000 0.01226 0.00000 -0.00063 -0.00750 150 4XX 0.00000 -0.00025 0.00000 0.00222 0.00413 151 4YY 0.00000 0.00789 0.00000 -0.00249 -0.00206 152 4ZZ 0.00000 -0.00466 0.00000 0.00146 0.00292 153 4XY 0.00001 0.00000 0.01890 0.00000 0.00000 154 4XZ 0.00000 -0.00842 0.00000 0.00137 -0.00221 155 4YZ -0.00002 0.00000 -0.01646 0.00000 0.00000 156 20 H 1S 0.00000 0.02646 0.00000 -0.01310 -0.05548 157 2S 0.00000 -0.00264 0.00000 -0.00119 -0.01024 158 21 H 1S 0.00000 0.02572 0.00000 -0.01754 -0.05949 159 2S 0.00000 0.00153 0.00000 -0.00326 -0.01416 160 22 O 1S -0.00001 -0.13082 0.15090 0.02308 0.00880 161 2S -0.00011 0.28193 -0.32884 -0.05096 -0.02161 162 2PX 0.00004 0.02625 -0.03655 0.03424 0.10637 163 2PY 0.00004 0.08226 -0.05506 -0.02055 -0.03612 164 2PZ 0.00004 0.00617 -0.00257 -0.01295 -0.06514 165 3S 0.00124 0.29059 -0.35851 -0.06100 -0.02029 166 3PX 0.00048 0.01412 -0.03211 0.01428 0.04984 167 3PY 0.00008 0.04940 -0.03308 -0.01150 -0.01714 168 3PZ -0.00006 0.00345 0.00278 -0.00608 -0.03031 169 4XX 0.00007 0.00153 -0.00342 0.00362 0.00561 170 4YY -0.00002 0.00579 0.00187 -0.00221 -0.00587 171 4ZZ -0.00004 -0.00678 0.00704 0.00094 -0.00109 172 4XY 0.00001 0.00038 -0.00218 0.00323 0.00843 173 4XZ 0.00003 -0.00568 0.00592 0.00010 -0.00219 174 4YZ -0.00002 0.00382 -0.00187 -0.00183 -0.00593 175 23 O 1S 0.00001 -0.13082 -0.15091 0.02308 0.00880 176 2S 0.00011 0.28193 0.32884 -0.05096 -0.02160 177 2PX -0.00004 0.02624 0.03655 0.03424 0.10636 178 2PY 0.00004 -0.08226 -0.05506 0.02055 0.03612 179 2PZ -0.00004 0.00617 0.00257 -0.01295 -0.06514 180 3S -0.00124 0.29059 0.35852 -0.06100 -0.02028 181 3PX -0.00048 0.01412 0.03211 0.01428 0.04984 182 3PY 0.00008 -0.04940 -0.03309 0.01150 0.01714 183 3PZ 0.00006 0.00345 -0.00278 -0.00608 -0.03031 184 4XX -0.00007 0.00153 0.00342 0.00362 0.00561 185 4YY 0.00002 0.00579 -0.00187 -0.00221 -0.00587 186 4ZZ 0.00004 -0.00678 -0.00704 0.00094 -0.00109 187 4XY 0.00001 -0.00038 -0.00218 -0.00323 -0.00843 188 4XZ -0.00003 -0.00568 -0.00592 0.00010 -0.00219 189 4YZ -0.00002 -0.00382 -0.00187 0.00183 0.00593 16 17 18 19 20 O O O O O Eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 1 1 C 1S -0.05958 -0.11919 0.04289 0.07226 0.02485 2 2S 0.11452 0.22700 -0.08426 -0.14358 -0.05058 3 2PX -0.03934 0.01327 -0.06278 -0.01723 -0.05002 4 2PY -0.05534 0.04280 -0.02972 0.07178 -0.05717 5 2PZ 0.01872 -0.01177 0.00786 -0.00879 0.04618 6 3S 0.09213 0.20349 -0.08822 -0.14918 -0.04706 7 3PX -0.00570 -0.00120 -0.01846 -0.00598 -0.01378 8 3PY -0.01282 0.00801 -0.00653 0.02678 -0.02038 9 3PZ 0.00065 -0.00442 -0.00143 0.00009 0.01465 10 4XX 0.00498 -0.00386 0.00498 -0.00045 0.00416 11 4YY -0.00719 0.00351 -0.00226 0.00825 -0.00142 12 4ZZ 0.00148 -0.00195 -0.00109 -0.00365 -0.00038 13 4XY 0.00274 -0.00182 0.00161 0.00234 0.00363 14 4XZ -0.00266 0.00239 -0.00285 -0.00107 -0.00438 15 4YZ -0.00131 0.00084 -0.00062 0.00017 -0.00190 16 2 C 1S -0.12088 -0.00038 -0.04860 0.00600 -0.08499 17 2S 0.23315 0.00084 0.09682 -0.01138 0.17330 18 2PX 0.00389 0.06960 -0.03973 -0.10981 0.00140 19 2PY -0.00052 -0.00643 0.00417 0.00088 -0.08200 20 2PZ -0.00623 -0.05271 -0.03649 -0.03351 0.02393 21 3S 0.19577 -0.00224 0.09331 -0.01277 0.17400 22 3PX 0.00613 0.01190 -0.00351 -0.03115 -0.00306 23 3PY 0.00111 -0.00569 0.00376 -0.00168 -0.02633 24 3PZ -0.00414 -0.00832 -0.00933 -0.01491 0.00594 25 4XX -0.00211 0.00481 -0.00485 0.00024 -0.00474 26 4YY -0.00116 -0.00076 0.00178 -0.00011 0.00329 27 4ZZ -0.00154 -0.00390 -0.00327 0.00056 -0.00712 28 4XY 0.00048 0.00539 -0.00342 -0.00360 0.00164 29 4XZ -0.00033 -0.00490 0.00287 0.00831 -0.00070 30 4YZ -0.00030 -0.00504 -0.00342 -0.00120 0.00055 31 3 C 1S 0.12088 -0.00038 -0.04860 -0.00600 -0.08499 32 2S -0.23315 0.00084 0.09682 0.01138 0.17330 33 2PX -0.00389 0.06960 -0.03973 0.10981 0.00140 34 2PY -0.00052 0.00642 -0.00417 0.00088 0.08200 35 2PZ 0.00624 -0.05271 -0.03650 0.03351 0.02392 36 3S -0.19577 -0.00224 0.09331 0.01277 0.17399 37 3PX -0.00613 0.01190 -0.00351 0.03115 -0.00306 38 3PY 0.00111 0.00569 -0.00376 -0.00168 0.02633 39 3PZ 0.00414 -0.00832 -0.00934 0.01491 0.00594 40 4XX 0.00211 0.00481 -0.00485 -0.00024 -0.00474 41 4YY 0.00116 -0.00076 0.00178 0.00011 0.00329 42 4ZZ 0.00154 -0.00390 -0.00327 -0.00056 -0.00712 43 4XY 0.00048 -0.00539 0.00342 -0.00360 -0.00164 44 4XZ 0.00033 -0.00490 0.00287 -0.00831 -0.00070 45 4YZ -0.00030 0.00504 0.00342 -0.00120 -0.00055 46 4 C 1S 0.05958 -0.11919 0.04289 -0.07226 0.02484 47 2S -0.11452 0.22700 -0.08427 0.14358 -0.05057 48 2PX 0.03934 0.01327 -0.06278 0.01723 -0.05002 49 2PY -0.05534 -0.04280 0.02972 0.07178 0.05718 50 2PZ -0.01872 -0.01177 0.00786 0.00879 0.04618 51 3S -0.09213 0.20349 -0.08823 0.14918 -0.04704 52 3PX 0.00570 -0.00120 -0.01846 0.00598 -0.01378 53 3PY -0.01282 -0.00801 0.00653 0.02678 0.02038 54 3PZ -0.00065 -0.00442 -0.00143 -0.00009 0.01465 55 4XX -0.00498 -0.00386 0.00498 0.00045 0.00416 56 4YY 0.00719 0.00351 -0.00226 -0.00825 -0.00142 57 4ZZ -0.00148 -0.00195 -0.00109 0.00365 -0.00038 58 4XY 0.00274 0.00182 -0.00161 0.00234 -0.00363 59 4XZ 0.00266 0.00239 -0.00285 0.00107 -0.00438 60 4YZ -0.00131 -0.00084 0.00062 0.00017 0.00190 61 5 H 1S 0.03715 0.07164 -0.04627 -0.07397 -0.01850 62 2S 0.00777 0.01807 -0.01692 -0.02850 -0.00947 63 6 H 1S 0.03802 0.07429 -0.03120 -0.06154 -0.03252 64 2S 0.00792 0.01602 -0.01158 -0.01997 -0.01878 65 7 H 1S -0.03715 0.07164 -0.04627 0.07396 -0.01850 66 2S -0.00777 0.01807 -0.01692 0.02850 -0.00947 67 8 H 1S -0.03802 0.07429 -0.03120 0.06154 -0.03252 68 2S -0.00792 0.01602 -0.01158 0.01997 -0.01878 69 9 C 1S -0.04536 0.08055 0.03951 0.01496 0.03816 70 2S 0.08804 -0.15594 -0.07759 -0.02980 -0.07688 71 2PX 0.00386 0.01391 -0.00927 -0.01336 0.00806 72 2PY -0.05649 -0.05465 -0.04650 0.02001 -0.10488 73 2PZ -0.04542 -0.00487 -0.05345 0.00185 -0.08814 74 3S 0.05857 -0.11828 -0.07171 -0.02407 -0.06759 75 3PX 0.00099 0.00360 -0.00480 -0.00369 0.00190 76 3PY -0.01654 -0.00379 -0.00594 0.00587 -0.02245 77 3PZ -0.00517 -0.00174 -0.01234 -0.00405 -0.02586 78 4XX -0.00420 0.00843 0.00329 0.00096 0.00282 79 4YY -0.00412 -0.00387 -0.00258 0.00140 -0.00278 80 4ZZ 0.00746 0.00197 0.00424 -0.00064 0.00581 81 4XY -0.00032 0.00021 -0.00061 0.00114 -0.00009 82 4XZ -0.00101 -0.00133 0.00127 0.00219 -0.00038 83 4YZ 0.00405 0.00222 0.00223 0.00041 0.00526 84 10 H 1S 0.02729 -0.04382 -0.03673 -0.01562 -0.03722 85 2S 0.00556 -0.00929 -0.01280 -0.00572 -0.01438 86 11 C 1S 0.04535 0.08055 0.03951 -0.01496 0.03816 87 2S -0.08802 -0.15594 -0.07759 0.02980 -0.07690 88 2PX -0.00386 0.01391 -0.00927 0.01336 0.00806 89 2PY -0.05649 0.05465 0.04650 0.02001 0.10487 90 2PZ 0.04542 -0.00487 -0.05345 -0.00185 -0.08815 91 3S -0.05856 -0.11828 -0.07171 0.02407 -0.06760 92 3PX -0.00099 0.00360 -0.00480 0.00369 0.00190 93 3PY -0.01654 0.00379 0.00594 0.00587 0.02245 94 3PZ 0.00517 -0.00174 -0.01234 0.00405 -0.02586 95 4XX 0.00420 0.00843 0.00329 -0.00096 0.00282 96 4YY 0.00413 -0.00387 -0.00258 -0.00140 -0.00278 97 4ZZ -0.00746 0.00197 0.00424 0.00064 0.00580 98 4XY -0.00032 -0.00021 0.00061 0.00114 0.00009 99 4XZ 0.00101 -0.00133 0.00127 -0.00219 -0.00038 100 4YZ 0.00405 -0.00222 -0.00223 0.00041 -0.00526 101 12 H 1S -0.02729 -0.04382 -0.03673 0.01562 -0.03723 102 2S -0.00556 -0.00929 -0.01280 0.00572 -0.01438 103 13 H 1S -0.07668 0.00131 0.03361 0.00466 0.10461 104 2S -0.01724 -0.00098 0.01086 0.00271 0.04856 105 14 H 1S 0.07668 0.00131 0.03361 -0.00466 0.10461 106 2S 0.01724 -0.00098 0.01086 -0.00271 0.04856 107 15 C 1S 0.04865 0.03868 -0.03149 0.08934 0.05142 108 2S -0.09473 -0.07645 0.06085 -0.18699 -0.10593 109 2PX -0.05614 0.01662 0.13348 0.01573 0.00484 110 2PY -0.04787 0.01409 -0.05438 -0.09515 0.13481 111 2PZ -0.02025 -0.01203 -0.00565 0.01753 0.09577 112 3S -0.08720 -0.06301 0.07013 -0.17684 -0.10519 113 3PX -0.01502 0.00453 0.03601 -0.00201 -0.00584 114 3PY -0.00587 0.00501 -0.01384 -0.02256 0.04485 115 3PZ -0.00556 -0.00546 0.00307 0.01293 0.02820 116 4XX -0.00054 0.00353 -0.01024 0.00136 0.01100 117 4YY 0.00555 -0.00101 0.00281 0.01019 -0.00446 118 4ZZ -0.00203 0.00015 0.00199 -0.00217 0.00115 119 4XY -0.00431 0.00088 0.00616 0.00294 -0.00179 120 4XZ -0.00546 -0.00001 0.00777 0.00115 0.00173 121 4YZ -0.00122 0.00051 -0.00209 0.00241 0.00515 122 16 H 1S -0.03262 -0.01767 0.02283 -0.08945 -0.05931 123 2S -0.00776 -0.00313 0.00690 -0.03107 -0.02785 124 17 C 1S -0.04864 0.03868 -0.03149 -0.08934 0.05142 125 2S 0.09471 -0.07645 0.06085 0.18699 -0.10593 126 2PX 0.05614 0.01662 0.13348 -0.01573 0.00484 127 2PY -0.04787 -0.01409 0.05438 -0.09515 -0.13481 128 2PZ 0.02026 -0.01203 -0.00565 -0.01753 0.09577 129 3S 0.08719 -0.06301 0.07012 0.17684 -0.10519 130 3PX 0.01502 0.00453 0.03601 0.00201 -0.00585 131 3PY -0.00587 -0.00501 0.01384 -0.02256 -0.04484 132 3PZ 0.00556 -0.00546 0.00307 -0.01293 0.02821 133 4XX 0.00054 0.00353 -0.01024 -0.00136 0.01100 134 4YY -0.00555 -0.00101 0.00281 -0.01019 -0.00446 135 4ZZ 0.00203 0.00015 0.00199 0.00217 0.00115 136 4XY -0.00431 -0.00088 -0.00616 0.00294 0.00179 137 4XZ 0.00547 -0.00001 0.00777 -0.00115 0.00173 138 4YZ -0.00122 -0.00051 0.00209 0.00241 -0.00515 139 18 H 1S 0.03262 -0.01767 0.02283 0.08945 -0.05931 140 2S 0.00776 -0.00313 0.00690 0.03107 -0.02785 141 19 C 1S 0.00000 -0.04559 -0.12214 0.00000 0.04490 142 2S 0.00001 0.09455 0.25893 0.00000 -0.09479 143 2PX 0.00000 -0.00942 -0.07130 0.00000 0.02589 144 2PY 0.05359 0.00000 0.00000 0.17163 0.00000 145 2PZ 0.00000 -0.00740 0.05837 0.00000 -0.01113 146 3S 0.00001 0.06788 0.23550 0.00000 -0.09467 147 3PX 0.00000 -0.00546 -0.02579 0.00000 0.00788 148 3PY 0.00730 0.00000 0.00000 0.04218 0.00000 149 3PZ 0.00000 0.00220 0.02678 0.00000 -0.00592 150 4XX 0.00000 -0.00285 -0.00040 0.00000 -0.00241 151 4YY 0.00000 0.00114 -0.00937 0.00000 0.00838 152 4ZZ 0.00000 -0.00152 0.00033 0.00000 -0.00256 153 4XY 0.00457 0.00000 0.00000 0.01066 0.00000 154 4XZ 0.00000 0.00068 0.00702 0.00000 -0.00019 155 4YZ -0.00539 0.00000 0.00000 -0.01218 0.00000 156 20 H 1S 0.00000 0.02433 0.11017 0.00000 -0.04131 157 2S 0.00000 0.00336 0.03091 0.00000 -0.01361 158 21 H 1S 0.00000 0.03252 0.11393 0.00000 -0.04640 159 2S 0.00000 0.00777 0.03723 0.00000 -0.01719 160 22 O 1S 0.02469 -0.00587 0.05297 0.02651 -0.03986 161 2S -0.05582 0.01209 -0.12054 -0.06208 0.09227 162 2PX 0.04004 -0.05820 -0.09850 0.16412 0.02204 163 2PY -0.01930 0.01888 0.06014 -0.05075 -0.07239 164 2PZ -0.01357 0.02592 0.07654 -0.09331 0.01378 165 3S -0.06975 0.02186 -0.16813 -0.08070 0.12793 166 3PX 0.01586 -0.02418 -0.04486 0.07655 0.00580 167 3PY -0.00840 0.01054 0.02877 -0.02004 -0.03817 168 3PZ -0.00627 0.01089 0.03426 -0.04237 0.01071 169 4XX 0.00342 -0.00345 -0.00001 0.00780 0.00097 170 4YY -0.00071 0.00232 0.00751 -0.00304 -0.00625 171 4ZZ 0.00068 -0.00045 0.00243 -0.00031 -0.00048 172 4XY 0.00152 -0.00439 -0.00524 0.00588 -0.00263 173 4XZ 0.00000 0.00011 0.00022 -0.00225 0.00216 174 4YZ -0.00101 0.00249 0.00561 -0.00404 0.00129 175 23 O 1S -0.02470 -0.00587 0.05297 -0.02651 -0.03986 176 2S 0.05582 0.01209 -0.12054 0.06208 0.09227 177 2PX -0.04005 -0.05820 -0.09849 -0.16413 0.02204 178 2PY -0.01930 -0.01888 -0.06013 -0.05075 0.07239 179 2PZ 0.01357 0.02592 0.07654 0.09331 0.01378 180 3S 0.06975 0.02186 -0.16813 0.08070 0.12793 181 3PX -0.01587 -0.02418 -0.04485 -0.07655 0.00580 182 3PY -0.00840 -0.01054 -0.02877 -0.02004 0.03817 183 3PZ 0.00627 0.01089 0.03426 0.04238 0.01071 184 4XX -0.00342 -0.00345 -0.00001 -0.00780 0.00097 185 4YY 0.00071 0.00232 0.00751 0.00304 -0.00625 186 4ZZ -0.00068 -0.00045 0.00243 0.00031 -0.00048 187 4XY 0.00152 0.00439 0.00524 0.00588 0.00263 188 4XZ 0.00000 0.00011 0.00022 0.00225 0.00216 189 4YZ -0.00101 -0.00249 -0.00561 -0.00404 -0.00129 21 22 23 24 25 O O O O O Eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 1 1 C 1S 0.07810 -0.00212 -0.04027 -0.00899 0.00243 2 2S -0.15748 0.00600 0.08297 0.01887 -0.00366 3 2PX -0.02027 -0.01464 0.08874 0.07364 0.06536 4 2PY 0.07796 0.06291 -0.03828 -0.02193 -0.07578 5 2PZ 0.03454 0.04498 -0.01113 -0.09055 0.06738 6 3S -0.16079 -0.00474 0.09328 0.02708 -0.01056 7 3PX -0.00829 0.00246 0.03679 0.02602 0.02827 8 3PY 0.03000 0.02259 -0.01964 -0.00894 -0.02748 9 3PZ 0.01453 0.01430 -0.00433 -0.03751 0.02595 10 4XX -0.00061 0.00016 -0.00299 -0.00147 0.00240 11 4YY 0.00905 0.00043 -0.00525 0.00108 -0.00035 12 4ZZ -0.00298 -0.00261 0.00458 0.00331 0.00095 13 4XY 0.00275 -0.00312 -0.00723 0.00094 0.00154 14 4XZ -0.00421 -0.00187 0.00425 0.00346 0.00216 15 4YZ -0.00319 0.00108 0.00122 0.00015 -0.00233 16 2 C 1S -0.02986 0.00550 0.05750 0.01143 -0.01566 17 2S 0.06250 -0.01371 -0.12264 -0.01636 0.03683 18 2PX -0.04759 -0.01205 0.04365 -0.08312 0.05351 19 2PY -0.00456 0.13817 0.04592 -0.07400 -0.11277 20 2PZ 0.13669 0.03509 0.08437 -0.02328 0.06426 21 3S 0.06619 -0.00523 -0.12700 -0.06073 0.03068 22 3PX -0.01389 0.00480 0.01467 -0.02076 0.03557 23 3PY -0.00286 0.06953 0.03365 -0.05404 -0.06525 24 3PZ 0.04209 0.01064 0.03578 -0.00116 0.02237 25 4XX -0.00895 0.00118 0.00500 0.00400 -0.00088 26 4YY 0.00192 -0.00044 -0.00616 -0.00007 0.00345 27 4ZZ 0.00484 -0.00394 0.00799 0.00067 -0.00093 28 4XY -0.00155 -0.00179 0.00102 -0.00369 -0.00104 29 4XZ 0.00115 -0.00148 -0.00280 -0.00080 -0.00113 30 4YZ 0.00481 0.00151 0.00298 -0.00232 -0.00139 31 3 C 1S 0.02986 0.00550 -0.05750 0.01144 -0.01566 32 2S -0.06252 -0.01371 0.12264 -0.01637 0.03684 33 2PX 0.04759 -0.01205 -0.04366 -0.08311 0.05351 34 2PY -0.00457 -0.13817 0.04592 0.07400 0.11277 35 2PZ -0.13670 0.03510 -0.08437 -0.02327 0.06426 36 3S -0.06621 -0.00524 0.12700 -0.06074 0.03069 37 3PX 0.01389 0.00480 -0.01467 -0.02075 0.03557 38 3PY -0.00286 -0.06953 0.03365 0.05404 0.06525 39 3PZ -0.04209 0.01064 -0.03578 -0.00116 0.02237 40 4XX 0.00895 0.00118 -0.00500 0.00400 -0.00088 41 4YY -0.00192 -0.00044 0.00616 -0.00007 0.00345 42 4ZZ -0.00483 -0.00394 -0.00799 0.00067 -0.00093 43 4XY -0.00155 0.00179 0.00102 0.00369 0.00104 44 4XZ -0.00115 -0.00148 0.00280 -0.00080 -0.00113 45 4YZ 0.00481 -0.00152 0.00298 0.00231 0.00139 46 4 C 1S -0.07810 -0.00212 0.04027 -0.00899 0.00243 47 2S 0.15748 0.00600 -0.08297 0.01888 -0.00366 48 2PX 0.02028 -0.01464 -0.08873 0.07365 0.06536 49 2PY 0.07796 -0.06291 -0.03828 0.02193 0.07578 50 2PZ -0.03454 0.04498 0.01112 -0.09055 0.06737 51 3S 0.16080 -0.00474 -0.09328 0.02709 -0.01056 52 3PX 0.00830 0.00246 -0.03679 0.02602 0.02827 53 3PY 0.03000 -0.02259 -0.01964 0.00894 0.02748 54 3PZ -0.01453 0.01430 0.00433 -0.03751 0.02595 55 4XX 0.00061 0.00016 0.00299 -0.00147 0.00240 56 4YY -0.00905 0.00043 0.00525 0.00107 -0.00035 57 4ZZ 0.00298 -0.00261 -0.00458 0.00331 0.00095 58 4XY 0.00275 0.00312 -0.00723 -0.00094 -0.00154 59 4XZ 0.00421 -0.00187 -0.00425 0.00346 0.00216 60 4YZ -0.00319 -0.00108 0.00122 -0.00015 0.00233 61 5 H 1S -0.07287 -0.00470 0.07860 0.02032 0.06066 62 2S -0.02862 -0.00692 0.04556 0.01414 0.04416 63 6 H 1S -0.08989 -0.03397 0.05210 0.05964 -0.02035 64 2S -0.03788 -0.02633 0.02778 0.03758 -0.01439 65 7 H 1S 0.07287 -0.00469 -0.07860 0.02032 0.06066 66 2S 0.02862 -0.00692 -0.04556 0.01414 0.04416 67 8 H 1S 0.08989 -0.03397 -0.05210 0.05965 -0.02035 68 2S 0.03788 -0.02633 -0.02777 0.03759 -0.01439 69 9 C 1S -0.08631 0.01813 -0.06264 -0.00048 0.00472 70 2S 0.17556 -0.03762 0.12876 -0.00359 -0.00966 71 2PX -0.00476 -0.00328 0.00229 -0.05999 0.01841 72 2PY -0.11845 0.05299 -0.08794 -0.05409 -0.13770 73 2PZ -0.00770 -0.13854 0.07832 0.09767 0.04557 74 3S 0.14855 -0.04798 0.12541 0.02081 0.00477 75 3PX -0.00305 -0.00466 0.00347 -0.03065 0.01082 76 3PY -0.04449 0.01840 -0.03864 -0.01336 -0.03887 77 3PZ 0.00955 -0.04146 0.03504 0.02247 0.00986 78 4XX -0.00713 0.00202 -0.00444 0.00077 0.00077 79 4YY -0.00662 -0.00319 -0.00527 0.00023 -0.00015 80 4ZZ 0.00676 -0.00029 0.00183 0.00093 0.00413 81 4XY 0.00054 -0.00037 0.00010 -0.00139 -0.00011 82 4XZ -0.00037 0.00143 -0.00153 0.00373 -0.00137 83 4YZ -0.00249 -0.00111 -0.01079 0.00025 0.00185 84 10 H 1S 0.09867 -0.08767 0.12221 0.05947 0.05707 85 2S 0.04083 -0.05364 0.07115 0.04547 0.04476 86 11 C 1S 0.08631 0.01813 0.06264 -0.00049 0.00472 87 2S -0.17556 -0.03762 -0.12876 -0.00358 -0.00966 88 2PX 0.00476 -0.00328 -0.00230 -0.05999 0.01841 89 2PY -0.11846 -0.05299 -0.08794 0.05410 0.13770 90 2PZ 0.00771 -0.13854 -0.07831 0.09767 0.04557 91 3S -0.14854 -0.04798 -0.12541 0.02082 0.00477 92 3PX 0.00305 -0.00466 -0.00347 -0.03065 0.01082 93 3PY -0.04449 -0.01840 -0.03864 0.01337 0.03887 94 3PZ -0.00954 -0.04146 -0.03504 0.02248 0.00986 95 4XX 0.00713 0.00202 0.00444 0.00077 0.00077 96 4YY 0.00662 -0.00319 0.00527 0.00023 -0.00015 97 4ZZ -0.00676 -0.00029 -0.00183 0.00093 0.00413 98 4XY 0.00054 0.00037 0.00010 0.00139 0.00011 99 4XZ 0.00037 0.00143 0.00153 0.00373 -0.00137 100 4YZ -0.00249 0.00111 -0.01079 -0.00025 -0.00185 101 12 H 1S -0.09867 -0.08767 -0.12221 0.05949 0.05707 102 2S -0.04082 -0.05364 -0.07115 0.04548 0.04476 103 13 H 1S -0.02822 -0.07415 0.07641 0.02992 0.07676 104 2S -0.01113 -0.03788 0.03414 0.01317 0.03824 105 14 H 1S 0.02821 -0.07415 -0.07640 0.02992 0.07676 106 2S 0.01113 -0.03788 -0.03414 0.01317 0.03824 107 15 C 1S -0.03148 0.00839 0.00575 -0.01116 -0.00721 108 2S 0.06761 -0.01905 -0.01342 0.02154 0.01405 109 2PX -0.00837 -0.01105 0.14199 -0.01256 -0.07745 110 2PY 0.03331 -0.12212 -0.00253 0.02504 -0.13782 111 2PZ -0.04609 0.15898 0.02620 0.10714 -0.01553 112 3S 0.05462 -0.02207 -0.00771 0.04422 0.02314 113 3PX 0.01286 -0.00597 0.04461 0.01287 -0.02827 114 3PY 0.01167 -0.04433 -0.00329 0.01001 -0.05647 115 3PZ -0.02085 0.06789 0.01226 0.05826 -0.00003 116 4XX 0.00074 0.00262 -0.00414 -0.00277 -0.00020 117 4YY -0.00398 -0.00023 0.00269 -0.00005 0.00360 118 4ZZ -0.00114 -0.00551 0.00243 0.00066 -0.00353 119 4XY -0.00123 0.00023 0.01170 0.00056 0.01148 120 4XZ -0.00234 -0.00146 0.00707 -0.00577 -0.00217 121 4YZ -0.00379 -0.00176 0.00148 0.00192 -0.00129 122 16 H 1S 0.05033 -0.10485 -0.01101 -0.03480 -0.01670 123 2S 0.02346 -0.06304 -0.00738 -0.01859 -0.01507 124 17 C 1S 0.03148 0.00839 -0.00575 -0.01116 -0.00721 125 2S -0.06760 -0.01905 0.01342 0.02154 0.01405 126 2PX 0.00837 -0.01105 -0.14199 -0.01255 -0.07745 127 2PY 0.03332 0.12212 -0.00253 -0.02504 0.13782 128 2PZ 0.04609 0.15898 -0.02619 0.10714 -0.01553 129 3S -0.05461 -0.02207 0.00771 0.04422 0.02314 130 3PX -0.01286 -0.00597 -0.04460 0.01287 -0.02827 131 3PY 0.01167 0.04433 -0.00329 -0.01001 0.05647 132 3PZ 0.02084 0.06789 -0.01225 0.05826 -0.00003 133 4XX -0.00074 0.00262 0.00414 -0.00277 -0.00020 134 4YY 0.00398 -0.00023 -0.00269 -0.00005 0.00360 135 4ZZ 0.00114 -0.00551 -0.00243 0.00066 -0.00353 136 4XY -0.00123 -0.00023 0.01170 -0.00056 -0.01148 137 4XZ 0.00234 -0.00146 -0.00707 -0.00577 -0.00217 138 4YZ -0.00379 0.00176 0.00148 -0.00192 0.00129 139 18 H 1S -0.05033 -0.10485 0.01100 -0.03480 -0.01670 140 2S -0.02346 -0.06304 0.00738 -0.01859 -0.01507 141 19 C 1S 0.00000 0.01609 0.00000 -0.01779 -0.01092 142 2S 0.00000 -0.03426 0.00000 0.03636 0.02728 143 2PX 0.00000 0.15908 0.00001 0.11960 0.12668 144 2PY -0.05331 0.00000 0.16507 -0.00001 0.00000 145 2PZ 0.00000 -0.00032 0.00002 0.26012 -0.14402 146 3S 0.00000 -0.04217 0.00000 0.04563 0.00797 147 3PX 0.00000 0.05773 0.00000 0.05356 0.04181 148 3PY -0.01360 0.00000 0.05775 0.00000 0.00000 149 3PZ 0.00000 0.00988 0.00001 0.10143 -0.05018 150 4XX 0.00000 0.00131 0.00000 0.00024 0.00324 151 4YY 0.00000 0.00381 0.00000 -0.00773 -0.00193 152 4ZZ 0.00000 -0.00206 0.00000 0.00664 -0.00161 153 4XY -0.00376 0.00000 0.00737 0.00000 0.00000 154 4XZ 0.00000 -0.00733 0.00000 0.00244 -0.01221 155 4YZ 0.00269 0.00000 -0.00759 0.00000 0.00000 156 20 H 1S 0.00000 -0.00895 0.00001 0.15278 -0.05631 157 2S 0.00000 -0.01358 0.00001 0.09483 -0.04492 158 21 H 1S 0.00000 -0.08698 0.00000 -0.07172 -0.03369 159 2S 0.00000 -0.04947 0.00000 -0.04629 -0.03053 160 22 O 1S -0.00375 0.01036 -0.00351 0.01727 0.03984 161 2S 0.01091 -0.02095 0.00717 -0.03894 -0.08801 162 2PX -0.04484 0.05171 0.15332 0.14585 -0.00392 163 2PY 0.01479 0.09121 -0.04240 -0.01397 0.21848 164 2PZ 0.04553 0.06882 -0.12205 0.12430 -0.02877 165 3S 0.00216 -0.04106 0.01912 -0.06474 -0.15133 166 3PX -0.02466 0.02844 0.07558 0.07978 0.00229 167 3PY 0.00406 0.05032 -0.01795 -0.00670 0.12906 168 3PZ 0.02463 0.03589 -0.06127 0.07401 -0.02048 169 4XX -0.00151 -0.00261 0.00224 0.00288 -0.00637 170 4YY 0.00151 0.00718 -0.00239 -0.00189 0.01770 171 4ZZ 0.00069 -0.00295 -0.00088 0.00258 -0.00398 172 4XY -0.00179 0.00877 0.00545 0.00789 0.00744 173 4XZ 0.00228 0.00514 -0.00172 0.00316 0.00161 174 4YZ 0.00180 0.00293 -0.00475 0.00904 -0.00364 175 23 O 1S 0.00375 0.01036 0.00351 0.01727 0.03984 176 2S -0.01092 -0.02095 -0.00717 -0.03894 -0.08801 177 2PX 0.04484 0.05171 -0.15330 0.14586 -0.00393 178 2PY 0.01478 -0.09121 -0.04240 0.01398 -0.21848 179 2PZ -0.04553 0.06882 0.12207 0.12429 -0.02877 180 3S -0.00217 -0.04106 -0.01912 -0.06473 -0.15133 181 3PX 0.02466 0.02844 -0.07557 0.07978 0.00229 182 3PY 0.00406 -0.05032 -0.01794 0.00670 -0.12906 183 3PZ -0.02463 0.03589 0.06128 0.07400 -0.02047 184 4XX 0.00151 -0.00261 -0.00224 0.00288 -0.00637 185 4YY -0.00151 0.00718 0.00239 -0.00189 0.01770 186 4ZZ -0.00069 -0.00295 0.00088 0.00258 -0.00398 187 4XY -0.00179 -0.00877 0.00545 -0.00789 -0.00744 188 4XZ -0.00228 0.00514 0.00172 0.00316 0.00161 189 4YZ 0.00180 -0.00293 -0.00475 -0.00904 0.00364 26 27 28 29 30 O O O O O Eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 1 1 C 1S -0.00151 -0.00223 -0.00206 -0.01198 -0.01849 2 2S 0.00353 0.00393 0.00240 0.02661 0.03424 3 2PX 0.13096 -0.02258 -0.14049 -0.03735 -0.02042 4 2PY 0.00742 0.00475 0.01245 0.16506 0.00660 5 2PZ 0.18752 -0.06495 0.11667 0.09896 -0.03226 6 3S 0.00343 0.01344 0.02014 0.04272 0.09709 7 3PX 0.05870 -0.01773 -0.07162 -0.02361 -0.00946 8 3PY 0.00280 0.01461 0.00391 0.06848 0.02640 9 3PZ 0.08595 -0.03087 0.05877 0.03605 -0.01160 10 4XX 0.00411 -0.00049 0.00222 0.00183 0.00300 11 4YY 0.00033 -0.00168 -0.00026 0.00447 -0.00635 12 4ZZ -0.00422 0.00137 -0.00610 -0.00983 0.00195 13 4XY -0.00144 0.00050 0.00034 -0.00175 -0.00253 14 4XZ 0.00462 0.00087 -0.00335 0.00049 -0.00130 15 4YZ -0.00192 0.00507 -0.00066 -0.00047 0.00426 16 2 C 1S 0.00809 0.02627 -0.00076 0.00204 -0.00399 17 2S -0.01577 -0.05247 0.00270 -0.00550 0.01641 18 2PX 0.02321 -0.02664 0.14829 -0.02669 -0.09755 19 2PY 0.00379 0.06697 0.01677 0.07568 0.25753 20 2PZ 0.09218 -0.06888 -0.06526 -0.02548 -0.02044 21 3S -0.02456 -0.09837 -0.01055 0.00441 0.00026 22 3PX 0.00874 -0.00510 0.04956 -0.02042 -0.05339 23 3PY 0.00073 0.01141 0.00053 0.04090 0.07302 24 3PZ 0.03402 -0.04129 -0.01927 0.01936 -0.00163 25 4XX 0.00423 -0.00078 -0.00004 0.00260 0.00852 26 4YY -0.00054 -0.00645 -0.00082 -0.00511 -0.01491 27 4ZZ -0.00194 0.00988 -0.00001 -0.00025 0.00496 28 4XY 0.00193 -0.00057 0.00743 0.00186 -0.00358 29 4XZ 0.00371 0.00260 -0.00008 0.00206 0.00056 30 4YZ 0.00494 -0.00216 -0.00282 -0.01012 0.00015 31 3 C 1S 0.00809 -0.02627 -0.00076 0.00204 0.00399 32 2S -0.01577 0.05247 0.00270 -0.00550 -0.01641 33 2PX 0.02321 0.02664 0.14829 -0.02670 0.09755 34 2PY -0.00379 0.06697 -0.01677 -0.07569 0.25752 35 2PZ 0.09218 0.06889 -0.06525 -0.02548 0.02043 36 3S -0.02456 0.09836 -0.01054 0.00441 -0.00026 37 3PX 0.00874 0.00510 0.04956 -0.02042 0.05338 38 3PY -0.00073 0.01142 -0.00053 -0.04091 0.07302 39 3PZ 0.03402 0.04129 -0.01927 0.01936 0.00163 40 4XX 0.00423 0.00078 -0.00004 0.00260 -0.00852 41 4YY -0.00054 0.00645 -0.00082 -0.00511 0.01491 42 4ZZ -0.00194 -0.00988 -0.00001 -0.00025 -0.00496 43 4XY -0.00193 -0.00057 -0.00743 -0.00186 -0.00358 44 4XZ 0.00371 -0.00260 -0.00008 0.00206 -0.00056 45 4YZ -0.00494 -0.00216 0.00282 0.01012 0.00015 46 4 C 1S -0.00151 0.00223 -0.00206 -0.01198 0.01849 47 2S 0.00353 -0.00393 0.00240 0.02661 -0.03424 48 2PX 0.13096 0.02258 -0.14049 -0.03735 0.02042 49 2PY -0.00742 0.00475 -0.01245 -0.16506 0.00659 50 2PZ 0.18752 0.06496 0.11668 0.09896 0.03226 51 3S 0.00343 -0.01344 0.02014 0.04272 -0.09709 52 3PX 0.05870 0.01773 -0.07161 -0.02361 0.00946 53 3PY -0.00280 0.01461 -0.00391 -0.06848 0.02640 54 3PZ 0.08595 0.03088 0.05877 0.03605 0.01160 55 4XX 0.00411 0.00049 0.00222 0.00183 -0.00300 56 4YY 0.00033 0.00168 -0.00026 0.00447 0.00635 57 4ZZ -0.00422 -0.00137 -0.00610 -0.00983 -0.00195 58 4XY 0.00144 0.00050 -0.00034 0.00175 -0.00253 59 4XZ 0.00462 -0.00087 -0.00335 0.00049 0.00130 60 4YZ 0.00192 0.00507 0.00066 0.00047 0.00426 61 5 H 1S 0.11207 -0.02783 -0.03337 -0.01080 -0.00344 62 2S 0.07821 -0.01642 -0.02613 -0.00431 -0.00937 63 6 H 1S -0.09596 0.04114 -0.07115 -0.08826 0.03441 64 2S -0.06771 0.03688 -0.05362 -0.08824 0.02274 65 7 H 1S 0.11207 0.02784 -0.03337 -0.01080 0.00344 66 2S 0.07821 0.01642 -0.02613 -0.00431 0.00937 67 8 H 1S -0.09595 -0.04114 -0.07115 -0.08826 -0.03442 68 2S -0.06771 -0.03689 -0.05363 -0.08824 -0.02275 69 9 C 1S 0.00422 -0.03343 0.00418 0.01879 -0.01535 70 2S -0.01095 0.06672 -0.01154 -0.04021 0.02774 71 2PX 0.03366 -0.01001 0.06799 -0.00861 -0.01910 72 2PY -0.00273 -0.04599 0.00896 -0.24434 0.00185 73 2PZ -0.08950 0.09959 0.07150 0.14316 -0.07092 74 3S -0.00303 0.10994 -0.00776 -0.05635 0.10404 75 3PX 0.01581 -0.00075 0.03107 -0.00092 -0.01544 76 3PY -0.00067 -0.01464 0.00582 -0.06979 0.04317 77 3PZ -0.03357 0.01303 0.02630 0.05978 -0.03415 78 4XX 0.00178 -0.00345 0.00151 0.00170 -0.00067 79 4YY -0.00134 -0.00267 -0.00058 -0.00565 -0.00807 80 4ZZ -0.00183 0.00300 -0.00016 0.01194 0.00478 81 4XY 0.00082 0.00108 0.00191 0.00089 0.00159 82 4XZ -0.00178 -0.00029 -0.00533 -0.00080 0.00252 83 4YZ 0.00093 -0.01137 -0.00073 -0.00397 0.00168 84 10 H 1S -0.04650 0.10417 0.02510 0.14148 -0.02104 85 2S -0.03223 0.08304 0.02281 0.12772 -0.01642 86 11 C 1S 0.00422 0.03343 0.00418 0.01879 0.01535 87 2S -0.01094 -0.06672 -0.01154 -0.04021 -0.02774 88 2PX 0.03366 0.01001 0.06799 -0.00861 0.01910 89 2PY 0.00273 -0.04599 -0.00896 0.24434 0.00186 90 2PZ -0.08950 -0.09959 0.07149 0.14315 0.07092 91 3S -0.00302 -0.10994 -0.00777 -0.05635 -0.10404 92 3PX 0.01581 0.00075 0.03107 -0.00092 0.01544 93 3PY 0.00067 -0.01464 -0.00582 0.06979 0.04317 94 3PZ -0.03357 -0.01303 0.02630 0.05978 0.03415 95 4XX 0.00178 0.00345 0.00151 0.00170 0.00067 96 4YY -0.00134 0.00267 -0.00058 -0.00565 0.00807 97 4ZZ -0.00183 -0.00300 -0.00016 0.01194 -0.00478 98 4XY -0.00082 0.00108 -0.00191 -0.00089 0.00159 99 4XZ -0.00178 0.00029 -0.00533 -0.00080 -0.00252 100 4YZ -0.00093 -0.01137 0.00073 0.00397 0.00168 101 12 H 1S -0.04649 -0.10417 0.02510 0.14148 0.02104 102 2S -0.03223 -0.08304 0.02281 0.12772 0.01642 103 13 H 1S -0.00814 0.06812 -0.01168 -0.05123 0.16379 104 2S -0.00298 0.05191 -0.01039 -0.03563 0.15585 105 14 H 1S -0.00814 -0.06812 -0.01168 -0.05122 -0.16379 106 2S -0.00297 -0.05191 -0.01039 -0.03562 -0.15586 107 15 C 1S -0.01821 0.03727 0.01272 -0.01078 0.02536 108 2S 0.03993 -0.07781 -0.02717 0.02577 -0.05351 109 2PX -0.09123 -0.13108 0.02412 0.05257 -0.07137 110 2PY 0.03183 -0.03394 0.01708 -0.05106 0.00780 111 2PZ -0.04621 0.16988 -0.13940 0.09361 -0.17299 112 3S 0.05254 -0.11302 -0.03996 0.03826 -0.10332 113 3PX -0.04186 -0.06491 0.02299 0.03013 -0.04803 114 3PY 0.01738 0.00035 0.00602 -0.01159 0.04514 115 3PZ -0.01613 0.06518 -0.06706 0.02611 -0.06302 116 4XX -0.00453 0.01152 0.00033 0.00074 -0.00185 117 4YY 0.00073 0.00403 -0.00093 0.00277 0.00807 118 4ZZ 0.00326 -0.00976 0.00501 -0.00591 -0.00076 119 4XY -0.00457 -0.00987 0.00111 -0.00500 -0.00214 120 4XZ -0.00124 -0.00504 -0.00445 0.00302 -0.00072 121 4YZ 0.00081 0.01364 -0.00155 0.00084 -0.00717 122 16 H 1S 0.04059 -0.14904 0.06928 -0.05643 0.07024 123 2S 0.02182 -0.11059 0.05151 -0.06308 0.06728 124 17 C 1S -0.01821 -0.03728 0.01272 -0.01077 -0.02536 125 2S 0.03993 0.07781 -0.02717 0.02577 0.05351 126 2PX -0.09124 0.13108 0.02412 0.05256 0.07136 127 2PY -0.03183 -0.03394 -0.01708 0.05106 0.00780 128 2PZ -0.04621 -0.16987 -0.13940 0.09360 0.17299 129 3S 0.05254 0.11303 -0.03996 0.03825 0.10332 130 3PX -0.04187 0.06491 0.02300 0.03013 0.04803 131 3PY -0.01738 0.00035 -0.00602 0.01159 0.04514 132 3PZ -0.01613 -0.06518 -0.06706 0.02611 0.06302 133 4XX -0.00453 -0.01152 0.00033 0.00074 0.00185 134 4YY 0.00073 -0.00403 -0.00093 0.00277 -0.00807 135 4ZZ 0.00326 0.00976 0.00501 -0.00591 0.00076 136 4XY 0.00457 -0.00987 -0.00111 0.00500 -0.00214 137 4XZ -0.00124 0.00504 -0.00445 0.00302 0.00072 138 4YZ -0.00081 0.01364 0.00155 -0.00084 -0.00717 139 18 H 1S 0.04059 0.14904 0.06928 -0.05643 -0.07024 140 2S 0.02182 0.11059 0.05151 -0.06308 -0.06729 141 19 C 1S -0.02277 0.00000 0.00552 0.01067 0.00000 142 2S 0.04720 0.00000 -0.01251 -0.02576 0.00000 143 2PX -0.12629 -0.00001 0.26390 -0.11345 0.00000 144 2PY 0.00000 -0.16876 0.00000 0.00000 -0.04071 145 2PZ 0.19385 0.00000 0.15258 -0.02819 0.00000 146 3S 0.06403 0.00000 -0.01071 -0.03020 0.00000 147 3PX -0.04720 0.00000 0.10147 -0.04454 0.00000 148 3PY 0.00000 -0.07353 0.00000 0.00000 -0.00903 149 3PZ 0.07317 0.00000 0.06165 -0.01214 0.00000 150 4XX 0.00559 0.00000 -0.01849 0.00456 0.00000 151 4YY -0.01710 0.00000 0.01183 0.00109 0.00000 152 4ZZ 0.01039 0.00000 0.00510 -0.00438 0.00000 153 4XY 0.00000 -0.00331 0.00000 0.00000 -0.00934 154 4XZ 0.00787 0.00000 -0.00512 0.00443 0.00000 155 4YZ 0.00000 0.01021 0.00000 0.00000 -0.00451 156 20 H 1S 0.12079 0.00000 0.08981 -0.03530 0.00000 157 2S 0.07960 0.00000 0.06846 -0.01864 0.00000 158 21 H 1S 0.06646 0.00000 -0.18356 0.05946 0.00000 159 2S 0.04380 0.00000 -0.14393 0.05349 0.00000 160 22 O 1S 0.01065 0.01215 -0.01399 -0.01283 0.01231 161 2S -0.02378 -0.02889 0.02942 0.02416 -0.02885 162 2PX 0.10446 -0.19633 -0.03371 -0.00758 0.08768 163 2PY -0.08511 0.05387 0.00993 -0.07617 0.06040 164 2PZ -0.04059 0.05037 0.09593 0.00526 0.13663 165 3S -0.04974 -0.04944 0.07035 0.06456 -0.03823 166 3PX 0.05091 -0.10046 -0.01082 -0.00356 0.06487 167 3PY -0.04748 0.02569 0.00630 -0.04522 0.03736 168 3PZ -0.01739 0.01700 0.05599 0.00438 0.08689 169 4XX 0.00623 -0.00271 -0.00900 0.00289 0.00386 170 4YY -0.00621 0.00209 -0.00001 -0.00673 0.00067 171 4ZZ 0.00459 0.00342 0.00328 -0.00315 -0.00291 172 4XY 0.00184 -0.00650 0.00114 -0.00122 0.00528 173 4XZ -0.00364 -0.00375 -0.00070 0.00099 0.00500 174 4YZ -0.00016 0.00199 0.00697 -0.00097 0.00532 175 23 O 1S 0.01065 -0.01215 -0.01399 -0.01283 -0.01231 176 2S -0.02378 0.02889 0.02942 0.02416 0.02885 177 2PX 0.10445 0.19633 -0.03371 -0.00758 -0.08768 178 2PY 0.08511 0.05387 -0.00993 0.07616 0.06040 179 2PZ -0.04059 -0.05038 0.09592 0.00526 -0.13663 180 3S -0.04974 0.04944 0.07035 0.06456 0.03823 181 3PX 0.05091 0.10046 -0.01082 -0.00356 -0.06487 182 3PY 0.04748 0.02569 -0.00630 0.04522 0.03736 183 3PZ -0.01739 -0.01700 0.05599 0.00438 -0.08689 184 4XX 0.00623 0.00271 -0.00900 0.00289 -0.00386 185 4YY -0.00621 -0.00209 -0.00001 -0.00673 -0.00067 186 4ZZ 0.00459 -0.00342 0.00328 -0.00315 0.00291 187 4XY -0.00184 -0.00650 -0.00114 0.00122 0.00528 188 4XZ -0.00364 0.00375 -0.00070 0.00099 -0.00500 189 4YZ 0.00016 0.00199 -0.00697 0.00097 0.00532 31 32 33 34 35 O O O O O Eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 1 1 C 1S 0.00987 0.00261 0.00479 -0.01174 -0.00582 2 2S -0.02081 -0.00366 -0.00985 0.02973 0.00872 3 2PX 0.17346 0.04865 0.07902 0.02341 -0.23086 4 2PY -0.06673 -0.01397 0.11848 0.28307 0.00189 5 2PZ 0.09272 -0.20230 -0.10206 0.03017 -0.12516 6 3S -0.03479 -0.02784 -0.01850 0.02526 0.04927 7 3PX 0.08074 0.02175 0.03196 0.01870 -0.11941 8 3PY -0.02801 -0.03129 0.06209 0.13938 0.01314 9 3PZ 0.03885 -0.09124 -0.04817 0.01768 -0.05819 10 4XX 0.00993 -0.00642 -0.00641 -0.00403 -0.00499 11 4YY -0.00255 0.00293 0.00210 0.01082 -0.00157 12 4ZZ -0.00411 0.00559 0.00555 -0.00959 0.00415 13 4XY -0.00080 -0.00017 -0.00108 0.00210 0.01337 14 4XZ 0.01017 0.00276 -0.00139 0.00188 -0.01105 15 4YZ -0.00077 0.01197 0.00001 -0.00073 0.00905 16 2 C 1S 0.00539 0.02077 0.00240 -0.00289 -0.01814 17 2S -0.01176 -0.05021 -0.00297 0.00409 0.04182 18 2PX -0.11446 -0.13649 -0.07213 -0.10996 0.11338 19 2PY -0.00683 -0.16864 0.03208 -0.08136 0.08076 20 2PZ -0.07504 -0.07923 0.21203 -0.03743 -0.04830 21 3S -0.02093 -0.06352 -0.01118 0.02366 0.05557 22 3PX -0.04335 -0.07844 -0.03785 -0.05331 0.03300 23 3PY -0.00240 -0.05525 0.00226 -0.04206 0.02960 24 3PZ -0.03191 -0.04503 0.09415 -0.03763 -0.03569 25 4XX 0.00338 -0.00169 -0.00867 -0.00154 -0.00331 26 4YY -0.00032 0.00780 -0.00204 0.00649 -0.00308 27 4ZZ -0.00240 -0.00307 0.01046 -0.00353 0.00383 28 4XY -0.00628 -0.00371 -0.00031 0.00632 0.00275 29 4XZ 0.00571 -0.00083 -0.00014 0.00461 -0.00679 30 4YZ -0.00064 -0.00343 0.00309 0.00049 -0.00160 31 3 C 1S 0.00539 -0.02077 0.00240 -0.00289 0.01814 32 2S -0.01176 0.05021 -0.00296 0.00410 -0.04182 33 2PX -0.11446 0.13649 -0.07211 -0.10996 -0.11340 34 2PY 0.00683 -0.16863 -0.03210 0.08135 0.08077 35 2PZ -0.07504 0.07921 0.21204 -0.03744 0.04829 36 3S -0.02093 0.06352 -0.01118 0.02367 -0.05557 37 3PX -0.04335 0.07844 -0.03784 -0.05331 -0.03301 38 3PY 0.00240 -0.05525 -0.00227 0.04205 0.02960 39 3PZ -0.03191 0.04502 0.09416 -0.03764 0.03568 40 4XX 0.00338 0.00169 -0.00867 -0.00154 0.00331 41 4YY -0.00032 -0.00780 -0.00204 0.00649 0.00308 42 4ZZ -0.00240 0.00307 0.01046 -0.00353 -0.00383 43 4XY 0.00628 -0.00371 0.00031 -0.00632 0.00275 44 4XZ 0.00571 0.00083 -0.00014 0.00461 0.00679 45 4YZ 0.00064 -0.00343 -0.00309 -0.00049 -0.00160 46 4 C 1S 0.00987 -0.00261 0.00479 -0.01174 0.00582 47 2S -0.02081 0.00366 -0.00985 0.02973 -0.00871 48 2PX 0.17346 -0.04866 0.07901 0.02339 0.23086 49 2PY 0.06673 -0.01395 -0.11848 -0.28307 0.00187 50 2PZ 0.09271 0.20231 -0.10203 0.03016 0.12517 51 3S -0.03479 0.02784 -0.01850 0.02527 -0.04927 52 3PX 0.08074 -0.02175 0.03195 0.01869 0.11941 53 3PY 0.02801 -0.03128 -0.06209 -0.13938 0.01313 54 3PZ 0.03885 0.09125 -0.04815 0.01768 0.05819 55 4XX 0.00993 0.00642 -0.00641 -0.00403 0.00499 56 4YY -0.00255 -0.00293 0.00209 0.01082 0.00157 57 4ZZ -0.00411 -0.00559 0.00555 -0.00959 -0.00415 58 4XY 0.00080 -0.00017 0.00108 -0.00210 0.01337 59 4XZ 0.01017 -0.00276 -0.00139 0.00188 0.01105 60 4YZ 0.00077 0.01197 -0.00001 0.00073 0.00905 61 5 H 1S 0.12670 -0.04034 -0.02627 -0.03411 -0.17235 62 2S 0.11593 -0.03538 -0.01980 -0.03825 -0.16429 63 6 H 1S -0.04608 0.12859 0.03944 -0.07668 0.08071 64 2S -0.03826 0.11188 0.04699 -0.07170 0.07301 65 7 H 1S 0.12670 0.04034 -0.02627 -0.03413 0.17235 66 2S 0.11593 0.03538 -0.01979 -0.03826 0.16429 67 8 H 1S -0.04608 -0.12859 0.03942 -0.07667 -0.08071 68 2S -0.03826 -0.11189 0.04698 -0.07170 -0.07302 69 9 C 1S 0.00084 0.00542 -0.00732 -0.00115 -0.00747 70 2S -0.00342 -0.01706 0.01570 0.00231 0.01674 71 2PX -0.05094 -0.04696 -0.02164 -0.04177 0.01785 72 2PY 0.07941 -0.00829 -0.20909 0.09652 -0.00499 73 2PZ 0.04312 0.13750 -0.16384 0.02081 -0.00020 74 3S -0.00225 -0.01802 0.03754 0.00729 0.03141 75 3PX -0.02488 -0.02918 -0.01359 -0.01993 0.01316 76 3PY 0.02610 -0.01771 -0.07810 0.03341 0.00312 77 3PZ 0.01769 0.03176 -0.07457 0.00724 -0.00529 78 4XX 0.00012 -0.00104 -0.00170 0.00001 -0.00116 79 4YY 0.00095 0.00516 -0.00322 0.00305 -0.00191 80 4ZZ -0.00239 -0.00244 0.00555 -0.00419 0.00290 81 4XY -0.00108 0.00339 -0.00066 0.00002 -0.00143 82 4XZ 0.00359 0.00436 0.00058 0.00171 -0.00283 83 4YZ 0.00006 -0.00949 -0.00088 0.00228 -0.00138 84 10 H 1S -0.00678 0.07730 0.00202 -0.02611 0.01243 85 2S -0.00868 0.07779 0.00625 -0.02874 0.01050 86 11 C 1S 0.00084 -0.00542 -0.00732 -0.00115 0.00747 87 2S -0.00343 0.01706 0.01570 0.00231 -0.01674 88 2PX -0.05094 0.04696 -0.02163 -0.04177 -0.01786 89 2PY -0.07941 -0.00832 0.20908 -0.09652 -0.00500 90 2PZ 0.04312 -0.13748 -0.16386 0.02081 0.00021 91 3S -0.00225 0.01801 0.03754 0.00729 -0.03141 92 3PX -0.02488 0.02919 -0.01359 -0.01993 -0.01316 93 3PY -0.02610 -0.01772 0.07809 -0.03341 0.00312 94 3PZ 0.01769 -0.03175 -0.07458 0.00724 0.00529 95 4XX 0.00012 0.00104 -0.00170 0.00001 0.00116 96 4YY 0.00095 -0.00516 -0.00322 0.00305 0.00191 97 4ZZ -0.00239 0.00244 0.00555 -0.00418 -0.00290 98 4XY 0.00108 0.00339 0.00066 -0.00002 -0.00143 99 4XZ 0.00359 -0.00436 0.00058 0.00171 0.00284 100 4YZ -0.00006 -0.00949 0.00088 -0.00228 -0.00139 101 12 H 1S -0.00677 -0.07730 0.00201 -0.02611 -0.01243 102 2S -0.00868 -0.07779 0.00624 -0.02874 -0.01051 103 13 H 1S -0.00156 -0.08998 -0.01948 0.06172 0.03792 104 2S 0.00155 -0.09572 -0.01881 0.04627 0.04170 105 14 H 1S -0.00157 0.08998 -0.01947 0.06172 -0.03791 106 2S 0.00155 0.09572 -0.01880 0.04627 -0.04169 107 15 C 1S -0.01243 -0.00832 0.00809 0.00685 -0.03323 108 2S 0.02287 0.00868 -0.02023 -0.01510 0.06914 109 2PX 0.20118 -0.01647 0.03102 -0.00847 0.01253 110 2PY 0.00485 -0.01292 -0.00915 0.21582 0.02947 111 2PZ 0.00533 -0.11226 -0.13718 -0.00940 -0.01355 112 3S 0.05030 0.08203 -0.02791 -0.03924 0.12703 113 3PX 0.08252 -0.01989 0.01141 -0.01149 0.02312 114 3PY 0.00836 -0.02382 -0.01266 0.08577 0.00258 115 3PZ 0.01240 -0.03055 -0.06096 -0.00453 0.00737 116 4XX -0.01133 0.00273 -0.01058 0.00432 -0.00998 117 4YY 0.00266 -0.00440 -0.00027 -0.00862 -0.00302 118 4ZZ 0.00535 0.00254 0.01297 0.00596 0.00811 119 4XY 0.00173 -0.00284 -0.00070 0.00688 0.00651 120 4XZ 0.00539 0.00389 0.00282 -0.00196 -0.00269 121 4YZ -0.00095 -0.00914 -0.00054 -0.00115 -0.00207 122 16 H 1S 0.02304 0.06747 0.08058 0.05299 0.05785 123 2S 0.01725 0.05759 0.08291 0.04785 0.03926 124 17 C 1S -0.01243 0.00832 0.00810 0.00684 0.03323 125 2S 0.02287 -0.00868 -0.02023 -0.01509 -0.06914 126 2PX 0.20118 0.01647 0.03102 -0.00847 -0.01253 127 2PY -0.00485 -0.01292 0.00915 -0.21582 0.02945 128 2PZ 0.00534 0.11228 -0.13716 -0.00940 0.01355 129 3S 0.05030 -0.08203 -0.02792 -0.03922 -0.12703 130 3PX 0.08251 0.01989 0.01141 -0.01149 -0.02312 131 3PY -0.00836 -0.02382 0.01266 -0.08577 0.00257 132 3PZ 0.01241 0.03056 -0.06096 -0.00453 -0.00737 133 4XX -0.01133 -0.00273 -0.01059 0.00432 0.00998 134 4YY 0.00266 0.00440 -0.00027 -0.00862 0.00302 135 4ZZ 0.00535 -0.00254 0.01297 0.00596 -0.00811 136 4XY -0.00173 -0.00284 0.00070 -0.00688 0.00651 137 4XZ 0.00539 -0.00389 0.00282 -0.00196 0.00269 138 4YZ 0.00095 -0.00914 0.00054 0.00115 -0.00207 139 18 H 1S 0.02304 -0.06748 0.08057 0.05299 -0.05785 140 2S 0.01724 -0.05760 0.08291 0.04786 -0.03926 141 19 C 1S 0.01832 0.00000 0.00735 -0.02646 0.00000 142 2S -0.03815 0.00000 -0.01652 0.06523 0.00000 143 2PX 0.10392 -0.00001 0.12032 0.07372 0.00000 144 2PY 0.00000 -0.00115 0.00000 -0.00001 0.14509 145 2PZ -0.11682 0.00000 0.02336 -0.09976 -0.00001 146 3S -0.04276 0.00000 -0.00955 0.07552 0.00000 147 3PX 0.04561 0.00000 0.04687 0.04157 0.00000 148 3PY 0.00000 -0.00603 0.00000 0.00000 0.04474 149 3PZ -0.04549 0.00000 0.00322 -0.04356 0.00000 150 4XX -0.01217 0.00000 -0.01406 0.00343 0.00000 151 4YY 0.02553 0.00000 0.01355 -0.00564 0.00000 152 4ZZ -0.01306 0.00000 0.00036 -0.00109 0.00000 153 4XY 0.00000 -0.00472 0.00000 0.00000 0.01325 154 4XZ 0.00025 0.00000 -0.00094 -0.00522 0.00000 155 4YZ 0.00000 -0.00661 0.00000 0.00000 -0.00165 156 20 H 1S -0.09078 0.00000 0.01204 -0.02593 0.00000 157 2S -0.06712 0.00000 0.01803 -0.03421 0.00000 158 21 H 1S -0.07203 0.00001 -0.09423 0.00355 0.00000 159 2S -0.05242 0.00001 -0.08191 -0.00651 0.00000 160 22 O 1S -0.01994 0.00313 -0.01061 0.02923 -0.02889 161 2S 0.04555 -0.01132 0.02192 -0.05706 0.05988 162 2PX -0.17078 0.07300 -0.11335 0.05189 -0.02835 163 2PY -0.03878 -0.01406 -0.02387 0.15787 -0.16007 164 2PZ 0.13627 0.11432 0.04846 -0.01646 -0.13863 165 3S 0.07862 0.00590 0.04850 -0.14557 0.13303 166 3PX -0.10028 0.05896 -0.06422 0.03672 -0.02688 167 3PY -0.03696 -0.00679 -0.02479 0.10131 -0.10184 168 3PZ 0.08360 0.07614 0.03116 -0.01338 -0.09263 169 4XX -0.00196 0.00232 -0.00571 0.00248 -0.00334 170 4YY -0.00230 -0.00247 -0.00233 0.01199 -0.00752 171 4ZZ 0.00029 -0.00275 0.00370 0.00062 -0.00202 172 4XY -0.00772 0.00256 -0.00429 -0.00072 -0.00354 173 4XZ 0.00347 0.00430 -0.00048 0.00093 -0.00104 174 4YZ 0.00527 0.00394 0.00237 0.00116 -0.00532 175 23 O 1S -0.01994 -0.00313 -0.01061 0.02923 0.02889 176 2S 0.04555 0.01132 0.02192 -0.05705 -0.05988 177 2PX -0.17078 -0.07299 -0.11335 0.05188 0.02835 178 2PY 0.03878 -0.01406 0.02387 -0.15786 -0.16009 179 2PZ 0.13627 -0.11432 0.04844 -0.01647 0.13863 180 3S 0.07863 -0.00591 0.04850 -0.14556 -0.13304 181 3PX -0.10028 -0.05895 -0.06422 0.03672 0.02688 182 3PY 0.03696 -0.00680 0.02478 -0.10130 -0.10185 183 3PZ 0.08360 -0.07614 0.03115 -0.01339 0.09263 184 4XX -0.00196 -0.00232 -0.00571 0.00248 0.00334 185 4YY -0.00230 0.00247 -0.00233 0.01199 0.00753 186 4ZZ 0.00029 0.00275 0.00370 0.00062 0.00202 187 4XY 0.00772 0.00256 0.00429 0.00072 -0.00354 188 4XZ 0.00347 -0.00430 -0.00048 0.00093 0.00104 189 4YZ -0.00527 0.00394 -0.00237 -0.00116 -0.00532 36 37 38 39 40 O O O O O Eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 1 1 C 1S 0.00086 0.00815 0.00568 0.01113 0.00132 2 2S 0.00519 -0.01886 -0.01166 -0.02726 -0.00023 3 2PX -0.11440 0.10266 -0.01251 0.03107 0.07219 4 2PY -0.00588 0.01277 -0.17413 0.02912 0.00535 5 2PZ -0.03131 -0.18563 0.02016 -0.05109 0.02186 6 3S -0.02531 -0.05059 -0.02879 -0.03289 -0.03305 7 3PX -0.04409 0.06889 -0.00739 0.00238 0.05674 8 3PY -0.00751 0.00865 -0.08393 0.03059 0.00225 9 3PZ -0.01527 -0.08894 0.01657 -0.00101 -0.01999 10 4XX -0.00293 -0.00904 0.00714 -0.00400 0.00587 11 4YY 0.00140 -0.00021 -0.00899 -0.00119 -0.00062 12 4ZZ 0.00186 0.01163 0.00467 0.00591 -0.00416 13 4XY 0.00755 -0.00596 -0.00374 0.00083 -0.00465 14 4XZ -0.00505 -0.00113 -0.00020 -0.00186 0.00552 15 4YZ 0.00197 0.01151 0.00280 0.00019 -0.00110 16 2 C 1S -0.00384 -0.00389 -0.00467 0.01341 -0.01598 17 2S 0.01026 0.00270 0.01752 -0.01918 0.02829 18 2PX 0.10890 -0.11453 -0.02119 0.00303 -0.15744 19 2PY -0.03257 -0.00114 0.18717 -0.02489 0.02282 20 2PZ -0.01612 0.23588 -0.02364 0.03907 -0.11533 21 3S 0.00193 0.06016 0.00725 -0.11340 0.13258 22 3PX 0.07151 -0.05271 -0.00505 -0.00106 -0.07380 23 3PY -0.03565 0.02843 0.06394 -0.06023 0.04058 24 3PZ -0.01820 0.09717 -0.03033 0.03576 -0.06958 25 4XX -0.00089 -0.00989 0.00828 -0.00053 0.00233 26 4YY 0.00280 0.00098 -0.01929 0.00076 -0.00015 27 4ZZ -0.00099 0.00777 0.00856 0.00308 -0.00368 28 4XY 0.00176 -0.00307 0.00049 0.00341 -0.00473 29 4XZ -0.00418 -0.00115 0.00132 0.01059 0.00402 30 4YZ -0.00106 0.00753 0.00284 0.00162 -0.00350 31 3 C 1S 0.00384 0.00389 -0.00467 0.01341 0.01598 32 2S -0.01026 -0.00270 0.01752 -0.01917 -0.02829 33 2PX -0.10890 0.11453 -0.02119 0.00299 0.15744 34 2PY -0.03257 -0.00114 -0.18717 0.02489 0.02283 35 2PZ 0.01612 -0.23588 -0.02365 0.03904 0.11534 36 3S -0.00193 -0.06016 0.00726 -0.11337 -0.13261 37 3PX -0.07152 0.05271 -0.00505 -0.00108 0.07380 38 3PY -0.03565 0.02843 -0.06394 0.06022 0.04060 39 3PZ 0.01820 -0.09717 -0.03033 0.03574 0.06959 40 4XX 0.00089 0.00989 0.00828 -0.00053 -0.00233 41 4YY -0.00280 -0.00098 -0.01929 0.00076 0.00015 42 4ZZ 0.00099 -0.00777 0.00856 0.00308 0.00369 43 4XY 0.00176 -0.00307 -0.00049 -0.00340 -0.00473 44 4XZ 0.00418 0.00115 0.00132 0.01059 -0.00402 45 4YZ -0.00106 0.00753 -0.00284 -0.00162 -0.00350 46 4 C 1S -0.00086 -0.00815 0.00568 0.01113 -0.00132 47 2S -0.00519 0.01886 -0.01166 -0.02726 0.00023 48 2PX 0.11440 -0.10266 -0.01251 0.03109 -0.07218 49 2PY -0.00588 0.01277 0.17413 -0.02913 0.00535 50 2PZ 0.03131 0.18563 0.02017 -0.05108 -0.02187 51 3S 0.02531 0.05059 -0.02879 -0.03289 0.03305 52 3PX 0.04409 -0.06889 -0.00739 0.00239 -0.05674 53 3PY -0.00751 0.00865 0.08393 -0.03059 0.00224 54 3PZ 0.01527 0.08894 0.01657 -0.00102 0.01999 55 4XX 0.00293 0.00904 0.00714 -0.00400 -0.00587 56 4YY -0.00140 0.00021 -0.00899 -0.00119 0.00062 57 4ZZ -0.00186 -0.01163 0.00467 0.00590 0.00416 58 4XY 0.00755 -0.00596 0.00374 -0.00083 -0.00465 59 4XZ 0.00505 0.00114 -0.00020 -0.00186 -0.00552 60 4YZ 0.00197 0.01151 -0.00280 -0.00018 -0.00110 61 5 H 1S -0.07813 -0.02439 0.04275 -0.02078 0.05907 62 2S -0.08104 -0.02967 0.04562 -0.00770 0.07241 63 6 H 1S 0.01999 0.13155 0.03110 0.02545 -0.02620 64 2S 0.02019 0.14900 0.04242 0.05995 -0.05088 65 7 H 1S 0.07813 0.02439 0.04275 -0.02076 -0.05908 66 2S 0.08104 0.02967 0.04562 -0.00768 -0.07241 67 8 H 1S -0.01999 -0.13155 0.03110 0.02545 0.02620 68 2S -0.02018 -0.14901 0.04241 0.05993 0.05089 69 9 C 1S 0.00219 -0.01395 0.00103 -0.00527 0.00646 70 2S -0.00549 0.04209 -0.00598 0.00503 -0.00909 71 2PX 0.01867 -0.01003 -0.00603 0.29690 -0.04140 72 2PY -0.00017 -0.02087 -0.14099 0.00439 0.01004 73 2PZ 0.02742 -0.21543 -0.02754 0.00297 0.06690 74 3S 0.01344 -0.01843 0.02196 0.04033 -0.05256 75 3PX 0.01398 -0.00859 -0.00157 0.20262 -0.00907 76 3PY 0.00806 -0.05443 -0.05227 0.00051 0.01679 77 3PZ -0.00473 -0.05478 -0.02913 -0.01072 0.04547 78 4XX 0.00001 -0.00065 -0.00045 -0.00090 -0.00057 79 4YY 0.00178 -0.00142 -0.00623 0.00017 0.00099 80 4ZZ 0.00017 -0.00141 0.00931 -0.00211 0.00283 81 4XY -0.00149 0.00066 0.00023 0.01295 0.00334 82 4XZ -0.00209 0.00260 -0.00028 0.00046 0.00347 83 4YZ -0.00174 0.01834 -0.00464 0.00165 -0.00585 84 10 H 1S 0.01461 -0.11944 0.04829 -0.01106 0.04201 85 2S 0.02048 -0.15340 0.05857 -0.01307 0.05202 86 11 C 1S -0.00219 0.01395 0.00103 -0.00527 -0.00646 87 2S 0.00549 -0.04209 -0.00599 0.00503 0.00909 88 2PX -0.01867 0.01002 -0.00603 0.29689 0.04147 89 2PY -0.00017 -0.02088 0.14099 -0.00439 0.01004 90 2PZ -0.02742 0.21544 -0.02754 0.00299 -0.06690 91 3S -0.01344 0.01843 0.02196 0.04032 0.05258 92 3PX -0.01398 0.00858 -0.00157 0.20261 0.00912 93 3PY 0.00806 -0.05444 0.05227 -0.00052 0.01679 94 3PZ 0.00473 0.05478 -0.02913 -0.01071 -0.04548 95 4XX -0.00001 0.00065 -0.00045 -0.00090 0.00057 96 4YY -0.00178 0.00142 -0.00623 0.00017 -0.00099 97 4ZZ -0.00017 0.00141 0.00931 -0.00211 -0.00283 98 4XY -0.00149 0.00066 -0.00023 -0.01295 0.00334 99 4XZ 0.00209 -0.00260 -0.00028 0.00047 -0.00347 100 4YZ -0.00174 0.01834 0.00465 -0.00164 -0.00585 101 12 H 1S -0.01461 0.11944 0.04830 -0.01104 -0.04202 102 2S -0.02048 0.15340 0.05858 -0.01305 -0.05202 103 13 H 1S -0.02558 -0.01153 -0.14800 0.00586 0.00135 104 2S -0.00535 -0.01457 -0.17511 -0.00084 0.01357 105 14 H 1S 0.02558 0.01154 -0.14800 0.00586 -0.00135 106 2S 0.00535 0.01458 -0.17510 -0.00084 -0.01358 107 15 C 1S 0.01247 -0.00192 0.00742 -0.01592 0.00894 108 2S -0.02353 0.00733 -0.01690 0.03652 -0.02522 109 2PX 0.13803 0.03656 0.01920 0.01265 -0.07777 110 2PY 0.04140 0.01090 0.27915 0.00932 0.00610 111 2PZ 0.00275 0.06404 0.01296 0.01124 -0.14284 112 3S -0.07618 0.01247 -0.04303 0.07119 -0.02579 113 3PX 0.01557 0.04429 0.01832 0.05383 0.00914 114 3PY 0.07907 0.02048 0.11702 0.01060 0.00402 115 3PZ 0.00663 0.01852 0.02037 0.02335 -0.03585 116 4XX -0.01282 0.00488 0.00934 -0.00912 -0.01354 117 4YY 0.00804 0.00081 -0.01653 0.00287 0.00236 118 4ZZ 0.00329 -0.00619 0.00899 0.00532 0.01246 119 4XY -0.00129 0.00064 0.00062 0.00098 -0.00614 120 4XZ 0.00775 -0.00387 -0.00100 -0.00999 -0.01342 121 4YZ 0.00340 0.00443 -0.00537 0.00229 -0.00630 122 16 H 1S 0.00194 -0.04492 0.06757 0.02608 0.10858 123 2S 0.00650 -0.06514 0.08148 0.02616 0.14028 124 17 C 1S -0.01247 0.00192 0.00742 -0.01592 -0.00894 125 2S 0.02353 -0.00733 -0.01690 0.03651 0.02522 126 2PX -0.13802 -0.03656 0.01920 0.01263 0.07777 127 2PY 0.04140 0.01090 -0.27915 -0.00932 0.00609 128 2PZ -0.00275 -0.06404 0.01296 0.01120 0.14284 129 3S 0.07618 -0.01247 -0.04303 0.07118 0.02581 130 3PX -0.01557 -0.04429 0.01832 0.05383 -0.00913 131 3PY 0.07907 0.02049 -0.11702 -0.01060 0.00401 132 3PZ -0.00663 -0.01852 0.02037 0.02334 0.03586 133 4XX 0.01282 -0.00488 0.00934 -0.00912 0.01354 134 4YY -0.00804 -0.00081 -0.01653 0.00287 -0.00236 135 4ZZ -0.00329 0.00619 0.00899 0.00533 -0.01246 136 4XY -0.00129 0.00064 -0.00062 -0.00097 -0.00614 137 4XZ -0.00775 0.00387 -0.00100 -0.01000 0.01342 138 4YZ 0.00340 0.00443 0.00537 -0.00229 -0.00630 139 18 H 1S -0.00194 0.04492 0.06757 0.02610 -0.10858 140 2S -0.00650 0.06514 0.08148 0.02619 -0.14027 141 19 C 1S 0.00000 0.00000 -0.02446 -0.00629 0.00000 142 2S 0.00000 0.00000 0.06383 0.01896 0.00000 143 2PX 0.00000 0.00000 0.04642 -0.05888 -0.00001 144 2PY -0.12940 -0.02958 0.00000 0.00000 0.00967 145 2PZ 0.00000 0.00000 -0.08485 -0.09788 -0.00001 146 3S 0.00000 0.00000 0.07022 0.02126 0.00000 147 3PX 0.00000 0.00000 0.02687 -0.02953 0.00000 148 3PY 0.02322 -0.00471 0.00000 -0.00001 0.04007 149 3PZ 0.00000 0.00000 -0.03379 0.02945 0.00000 150 4XX 0.00000 0.00000 0.00564 0.01564 0.00000 151 4YY 0.00000 0.00000 -0.00680 0.00669 0.00000 152 4ZZ 0.00000 0.00000 -0.00194 -0.02447 0.00000 153 4XY -0.01795 0.00279 0.00000 0.00000 0.01169 154 4XZ 0.00000 0.00000 -0.00284 0.00382 0.00000 155 4YZ 0.01363 0.00827 0.00000 0.00000 0.02199 156 20 H 1S 0.00000 0.00000 -0.02484 -0.11639 -0.00002 157 2S 0.00000 0.00000 -0.03953 -0.20667 -0.00003 158 21 H 1S 0.00000 0.00000 0.02034 0.08962 0.00001 159 2S 0.00000 0.00000 0.00917 0.10375 0.00002 160 22 O 1S 0.02647 0.00568 0.02052 0.00242 -0.00338 161 2S -0.04976 -0.01037 -0.03753 -0.00774 0.00921 162 2PX 0.11439 -0.07891 0.08788 0.11283 -0.16609 163 2PY 0.38118 0.05406 0.13169 -0.01045 0.10193 164 2PZ -0.05525 -0.09855 -0.00883 0.25465 -0.32128 165 3S -0.09550 -0.03805 -0.10502 0.01359 0.01446 166 3PX 0.07574 -0.05998 0.06232 0.08479 -0.13831 167 3PY 0.26021 0.03378 0.09302 0.00279 0.07805 168 3PZ -0.03545 -0.06905 -0.01080 0.18356 -0.23556 169 4XX -0.00022 -0.00142 0.00440 0.00589 -0.00088 170 4YY 0.01784 0.00343 0.00835 -0.00098 0.00617 171 4ZZ -0.00155 0.00165 0.00092 -0.00467 -0.00500 172 4XY 0.01089 -0.00232 -0.00138 0.00266 -0.00469 173 4XZ -0.00174 -0.00256 0.00050 0.00299 -0.00186 174 4YZ -0.00089 -0.00359 0.00299 0.00873 -0.01081 175 23 O 1S -0.02647 -0.00568 0.02052 0.00242 0.00338 176 2S 0.04976 0.01037 -0.03753 -0.00774 -0.00921 177 2PX -0.11439 0.07891 0.08787 0.11279 0.16612 178 2PY 0.38118 0.05406 -0.13169 0.01042 0.10193 179 2PZ 0.05525 0.09855 -0.00883 0.25456 0.32135 180 3S 0.09550 0.03806 -0.10502 0.01360 -0.01445 181 3PX -0.07573 0.05998 0.06232 0.08476 0.13833 182 3PY 0.26022 0.03378 -0.09302 -0.00281 0.07805 183 3PZ 0.03545 0.06905 -0.01080 0.18350 0.23560 184 4XX 0.00022 0.00142 0.00440 0.00589 0.00089 185 4YY -0.01784 -0.00343 0.00835 -0.00098 -0.00617 186 4ZZ 0.00155 -0.00165 0.00092 -0.00467 0.00500 187 4XY 0.01089 -0.00232 0.00138 -0.00266 -0.00469 188 4XZ 0.00173 0.00256 0.00050 0.00299 0.00186 189 4YZ -0.00089 -0.00359 -0.00299 -0.00872 -0.01081 41 42 43 44 45 O V V V V Eigenvalues -- -0.23218 0.01747 0.07617 0.09739 0.11676 1 1 C 1S -0.01762 0.02962 0.04454 0.04241 -0.01349 2 2S 0.03584 -0.04903 -0.06058 -0.07343 0.01589 3 2PX -0.08209 0.06877 -0.05972 -0.08791 0.07009 4 2PY -0.01744 0.04624 0.06124 0.04300 -0.03172 5 2PZ 0.05553 -0.05736 0.10104 -0.11385 -0.08006 6 3S 0.12078 -0.30071 -0.67245 -0.54477 0.31841 7 3PX -0.06192 0.05932 -0.18732 -0.31401 0.22748 8 3PY -0.03296 0.08676 0.17538 0.17136 -0.18229 9 3PZ 0.03710 -0.05341 0.23944 -0.32216 -0.24409 10 4XX -0.00075 -0.00177 0.00088 0.01459 0.00343 11 4YY 0.00233 0.00020 0.00109 -0.00436 0.00049 12 4ZZ -0.00294 0.00825 0.00720 -0.00317 -0.00597 13 4XY -0.00006 -0.00321 -0.00510 -0.00734 -0.00294 14 4XZ -0.00153 -0.00146 0.00292 0.01071 -0.00774 15 4YZ -0.00136 0.00283 0.00570 -0.00830 0.00263 16 2 C 1S 0.01294 0.00214 0.03684 0.01702 0.00505 17 2S -0.01967 0.00184 -0.05760 -0.01935 -0.01874 18 2PX 0.11545 -0.00811 -0.00860 0.01734 0.01722 19 2PY -0.02092 -0.00004 0.07838 0.01469 0.11818 20 2PZ 0.03762 0.00208 0.00803 -0.01707 -0.04213 21 3S -0.11471 -0.05915 -0.48995 -0.29431 -0.07618 22 3PX 0.04222 0.12540 0.01707 0.10417 0.02565 23 3PY -0.05270 -0.01483 0.16162 -0.00931 0.44519 24 3PZ 0.04693 0.02606 -0.04504 0.05722 -0.00150 25 4XX 0.00334 -0.00435 0.00068 -0.01509 -0.00796 26 4YY 0.00032 0.00045 0.01305 0.00508 0.01244 27 4ZZ -0.00087 0.00419 -0.00724 0.01335 -0.00544 28 4XY 0.00167 0.00126 -0.00060 -0.00048 -0.00020 29 4XZ -0.01341 0.02552 0.00050 -0.00110 -0.00087 30 4YZ 0.00111 0.00035 0.00115 -0.00842 0.00660 31 3 C 1S 0.01294 -0.00214 0.03684 0.01702 0.00505 32 2S -0.01967 -0.00184 -0.05760 -0.01935 -0.01874 33 2PX 0.11545 0.00812 -0.00860 0.01734 0.01722 34 2PY 0.02092 -0.00004 -0.07838 -0.01468 -0.11818 35 2PZ 0.03762 -0.00208 0.00803 -0.01707 -0.04213 36 3S -0.11471 0.05915 -0.48995 -0.29431 -0.07618 37 3PX 0.04222 -0.12540 0.01707 0.10417 0.02565 38 3PY 0.05270 -0.01483 -0.16162 0.00930 -0.44520 39 3PZ 0.04693 -0.02606 -0.04503 0.05721 -0.00149 40 4XX 0.00334 0.00435 0.00068 -0.01509 -0.00796 41 4YY 0.00032 -0.00045 0.01305 0.00508 0.01244 42 4ZZ -0.00087 -0.00419 -0.00724 0.01335 -0.00544 43 4XY -0.00167 0.00126 0.00060 0.00049 0.00020 44 4XZ -0.01341 -0.02552 0.00050 -0.00110 -0.00087 45 4YZ -0.00111 0.00035 -0.00115 0.00842 -0.00660 46 4 C 1S -0.01762 -0.02962 0.04454 0.04241 -0.01349 47 2S 0.03584 0.04903 -0.06058 -0.07343 0.01589 48 2PX -0.08209 -0.06877 -0.05972 -0.08791 0.07009 49 2PY 0.01744 0.04625 -0.06124 -0.04299 0.03172 50 2PZ 0.05553 0.05736 0.10104 -0.11385 -0.08006 51 3S 0.12078 0.30071 -0.67244 -0.54479 0.31840 52 3PX -0.06192 -0.05932 -0.18733 -0.31401 0.22750 53 3PY 0.03296 0.08676 -0.17538 -0.17135 0.18228 54 3PZ 0.03710 0.05341 0.23943 -0.32216 -0.24407 55 4XX -0.00075 0.00177 0.00088 0.01459 0.00343 56 4YY 0.00233 -0.00020 0.00109 -0.00436 0.00049 57 4ZZ -0.00294 -0.00825 0.00720 -0.00317 -0.00597 58 4XY 0.00006 -0.00321 0.00510 0.00734 0.00294 59 4XZ -0.00153 0.00146 0.00292 0.01071 -0.00774 60 4YZ 0.00136 0.00283 -0.00570 0.00830 -0.00263 61 5 H 1S -0.00994 -0.00586 0.01280 0.07389 -0.00929 62 2S -0.04234 0.11060 0.36450 0.92039 -0.21537 63 6 H 1S -0.01935 0.03778 0.02774 -0.04468 -0.01382 64 2S -0.03280 0.14590 0.68244 -0.17075 -0.46379 65 7 H 1S -0.00994 0.00587 0.01280 0.07389 -0.00929 66 2S -0.04234 -0.11060 0.36450 0.92039 -0.21537 67 8 H 1S -0.01935 -0.03778 0.02774 -0.04468 -0.01382 68 2S -0.03280 -0.14590 0.68244 -0.17074 -0.46378 69 9 C 1S -0.00327 -0.00012 0.02754 -0.01779 0.04149 70 2S 0.00180 0.00161 -0.07097 0.03236 -0.03883 71 2PX -0.24679 0.40535 -0.00437 -0.03709 0.02371 72 2PY 0.00491 -0.00173 0.03605 -0.01001 0.11094 73 2PZ -0.02539 0.02587 -0.03162 -0.04612 -0.15966 74 3S 0.02431 -0.00446 -0.20454 0.16122 -0.81067 75 3PX -0.18850 0.56189 0.01364 -0.02817 0.02070 76 3PY 0.00492 -0.00812 0.06151 -0.07461 0.27891 77 3PZ -0.03213 0.03742 -0.10393 -0.06421 -0.30533 78 4XX 0.00042 -0.00006 0.00463 -0.00342 -0.00461 79 4YY 0.00005 0.00023 -0.00484 0.00367 0.00195 80 4ZZ -0.00227 0.00016 0.00283 -0.00614 0.01023 81 4XY -0.01143 -0.02296 -0.00014 -0.00309 0.00201 82 4XZ -0.00299 0.00121 0.00031 -0.00183 -0.00064 83 4YZ -0.00028 -0.00143 -0.00860 -0.00214 -0.01697 84 10 H 1S -0.00675 -0.00242 0.02046 -0.01562 0.07461 85 2S -0.00823 -0.00334 0.34151 -0.06743 1.02288 86 11 C 1S -0.00327 0.00012 0.02754 -0.01779 0.04150 87 2S 0.00180 -0.00161 -0.07096 0.03236 -0.03883 88 2PX -0.24679 -0.40535 -0.00437 -0.03709 0.02371 89 2PY -0.00491 -0.00173 -0.03605 0.01001 -0.11095 90 2PZ -0.02539 -0.02587 -0.03162 -0.04612 -0.15966 91 3S 0.02431 0.00446 -0.20454 0.16123 -0.81067 92 3PX -0.18850 -0.56189 0.01364 -0.02817 0.02070 93 3PY -0.00492 -0.00812 -0.06151 0.07461 -0.27891 94 3PZ -0.03213 -0.03742 -0.10394 -0.06421 -0.30532 95 4XX 0.00042 0.00006 0.00463 -0.00342 -0.00461 96 4YY 0.00005 -0.00023 -0.00484 0.00367 0.00195 97 4ZZ -0.00227 -0.00016 0.00283 -0.00614 0.01023 98 4XY 0.01143 -0.02296 0.00014 0.00309 -0.00201 99 4XZ -0.00299 -0.00121 0.00031 -0.00183 -0.00064 100 4YZ 0.00028 -0.00143 0.00860 0.00214 0.01697 101 12 H 1S -0.00675 0.00242 0.02046 -0.01562 0.07461 102 2S -0.00823 0.00334 0.34151 -0.06743 1.02288 103 13 H 1S 0.00221 -0.00012 0.04322 0.02162 0.04382 104 2S 0.00107 -0.00213 0.54378 0.17157 0.60438 105 14 H 1S 0.00221 0.00012 0.04322 0.02163 0.04382 106 2S 0.00107 0.00213 0.54379 0.17157 0.60438 107 15 C 1S 0.00905 0.02348 0.03642 0.01291 -0.00532 108 2S -0.02394 -0.04275 -0.06434 -0.05157 0.00382 109 2PX -0.08416 -0.07400 0.00369 0.11974 -0.03698 110 2PY -0.03778 -0.04407 -0.04818 0.00990 0.02223 111 2PZ -0.09038 -0.06369 0.13254 -0.13958 -0.09097 112 3S -0.03249 -0.23706 -0.47978 0.10443 0.17270 113 3PX -0.00247 -0.12926 0.01523 0.36672 -0.12445 114 3PY -0.03383 -0.08647 -0.12769 0.01386 0.13675 115 3PZ -0.01778 -0.09525 0.33041 -0.26790 -0.22266 116 4XX -0.01018 -0.00133 0.00288 0.01898 0.00109 117 4YY -0.00045 -0.00079 -0.00098 -0.01043 -0.00029 118 4ZZ 0.01216 0.00703 0.00432 -0.01233 -0.00043 119 4XY 0.00035 -0.00320 -0.00528 -0.01309 -0.00288 120 4XZ -0.01185 0.00004 -0.00262 -0.01258 0.00520 121 4YZ 0.00185 -0.00309 -0.00811 0.01027 -0.00257 122 16 H 1S 0.05621 0.03121 0.02699 -0.04808 0.00412 123 2S 0.09259 0.10099 0.70802 -0.44120 -0.34323 124 17 C 1S 0.00905 -0.02349 0.03642 0.01291 -0.00532 125 2S -0.02394 0.04275 -0.06434 -0.05157 0.00382 126 2PX -0.08416 0.07400 0.00369 0.11974 -0.03698 127 2PY 0.03777 -0.04407 0.04818 -0.00991 -0.02223 128 2PZ -0.09038 0.06370 0.13254 -0.13958 -0.09098 129 3S -0.03249 0.23706 -0.47978 0.10445 0.17270 130 3PX -0.00247 0.12926 0.01522 0.36672 -0.12444 131 3PY 0.03383 -0.08647 0.12770 -0.01387 -0.13676 132 3PZ -0.01778 0.09525 0.33042 -0.26790 -0.22267 133 4XX -0.01018 0.00133 0.00288 0.01898 0.00109 134 4YY -0.00045 0.00079 -0.00098 -0.01043 -0.00029 135 4ZZ 0.01216 -0.00703 0.00432 -0.01233 -0.00043 136 4XY -0.00035 -0.00320 0.00528 0.01309 0.00288 137 4XZ -0.01185 -0.00004 -0.00262 -0.01258 0.00520 138 4YZ -0.00185 -0.00309 0.00811 -0.01027 0.00257 139 18 H 1S 0.05621 -0.03121 0.02699 -0.04808 0.00412 140 2S 0.09259 -0.10099 0.70802 -0.44121 -0.34324 141 19 C 1S 0.00872 0.00000 0.01489 0.00123 -0.01073 142 2S -0.02085 0.00000 -0.02791 0.00816 0.03666 143 2PX -0.09354 0.00000 0.02802 -0.00516 -0.01628 144 2PY 0.00000 -0.01295 0.00000 0.00000 0.00000 145 2PZ -0.12993 0.00000 -0.02103 0.00564 -0.00487 146 3S -0.04466 0.00000 -0.18057 -0.04181 0.07436 147 3PX 0.00913 0.00000 0.08824 0.01029 -0.08963 148 3PY 0.00000 0.04694 0.00000 0.00000 0.00000 149 3PZ -0.01228 0.00000 -0.11657 0.04165 0.00468 150 4XX 0.02138 0.00000 0.00739 0.00583 -0.00077 151 4YY 0.00716 0.00000 -0.00139 -0.00965 0.00167 152 4ZZ -0.02723 0.00000 0.00285 0.00263 -0.00172 153 4XY 0.00000 0.00217 0.00000 0.00000 0.00000 154 4XZ 0.00697 0.00000 0.00080 -0.00430 -0.00144 155 4YZ 0.00000 0.00042 0.00000 0.00000 0.00000 156 20 H 1S -0.14217 0.00000 0.00938 0.01000 -0.01438 157 2S -0.16430 0.00000 0.20136 -0.00595 -0.03267 158 21 H 1S 0.11622 0.00000 0.01597 0.03445 -0.00612 159 2S 0.17645 0.00000 0.16328 0.08265 -0.15157 160 22 O 1S 0.00122 -0.00254 -0.00096 -0.03292 0.00330 161 2S -0.00579 0.01318 -0.00551 0.05434 0.00160 162 2PX 0.11896 -0.00001 0.00974 0.15638 0.01430 163 2PY -0.03167 -0.00160 -0.00304 0.05059 0.00551 164 2PZ 0.24992 0.01578 -0.03836 -0.04768 0.04105 165 3S 0.01087 0.00849 0.01561 0.37220 -0.05828 166 3PX 0.09324 -0.02672 0.01924 0.22728 -0.00664 167 3PY -0.02691 0.01374 -0.03810 0.10048 0.01706 168 3PZ 0.19337 0.00068 -0.05980 -0.06627 0.07210 169 4XX 0.00387 0.00465 -0.00489 -0.01084 0.00020 170 4YY -0.00439 0.00402 -0.00347 -0.00383 0.00533 171 4ZZ -0.00161 -0.00127 -0.00306 -0.01121 0.00365 172 4XY 0.00370 -0.00147 0.00236 0.00098 -0.00177 173 4XZ 0.00399 -0.00283 0.00473 -0.00187 -0.00318 174 4YZ 0.00672 0.00160 0.00064 -0.00104 0.00102 175 23 O 1S 0.00122 0.00254 -0.00096 -0.03292 0.00330 176 2S -0.00579 -0.01318 -0.00551 0.05434 0.00160 177 2PX 0.11896 0.00001 0.00974 0.15638 0.01430 178 2PY 0.03166 -0.00160 0.00304 -0.05059 -0.00551 179 2PZ 0.24991 -0.01579 -0.03836 -0.04768 0.04105 180 3S 0.01087 -0.00849 0.01561 0.37220 -0.05828 181 3PX 0.09324 0.02672 0.01925 0.22728 -0.00664 182 3PY 0.02691 0.01374 0.03809 -0.10048 -0.01706 183 3PZ 0.19337 -0.00068 -0.05980 -0.06627 0.07210 184 4XX 0.00387 -0.00465 -0.00489 -0.01084 0.00020 185 4YY -0.00439 -0.00402 -0.00347 -0.00383 0.00533 186 4ZZ -0.00161 0.00127 -0.00306 -0.01121 0.00365 187 4XY -0.00370 -0.00147 -0.00236 -0.00098 0.00177 188 4XZ 0.00399 0.00283 0.00472 -0.00187 -0.00318 189 4YZ -0.00672 0.00160 -0.00064 0.00104 -0.00102 46 47 48 49 50 V V V V V Eigenvalues -- 0.12680 0.13942 0.14529 0.14550 0.16194 1 1 C 1S -0.05133 0.01267 0.04132 0.01900 -0.06820 2 2S 0.05031 -0.00298 -0.05594 0.00737 0.06493 3 2PX 0.01743 -0.05015 0.13420 -0.07255 0.04980 4 2PY -0.05251 0.02111 0.04324 0.03154 0.08183 5 2PZ -0.02566 0.05785 0.17170 0.07300 -0.08088 6 3S 0.89018 -0.25688 -0.61807 -0.59326 1.24489 7 3PX 0.14469 -0.06623 0.38401 -0.13086 0.08220 8 3PY 0.03711 0.05243 0.22360 -0.12514 0.30851 9 3PZ -0.04034 0.11968 0.40485 0.21102 -0.31103 10 4XX -0.00931 -0.00081 0.00370 -0.00014 0.00298 11 4YY -0.00285 0.00279 -0.00437 -0.00022 -0.01654 12 4ZZ 0.00032 0.00434 0.00745 0.00505 0.00171 13 4XY 0.00084 -0.00396 0.00888 0.00003 -0.00391 14 4XZ -0.00341 0.00081 -0.00824 -0.00313 -0.00416 15 4YZ 0.00039 0.00367 0.00526 -0.00150 0.00212 16 2 C 1S -0.00860 0.00837 -0.02903 0.03039 -0.00223 17 2S -0.00295 -0.00805 0.03479 -0.03171 0.02755 18 2PX 0.01350 -0.02323 0.09703 0.00612 -0.00615 19 2PY -0.10785 0.02536 -0.01611 0.18604 0.08979 20 2PZ 0.02763 0.01771 0.00016 0.03106 0.05596 21 3S 0.38090 -0.12810 0.44682 -0.68048 -0.16538 22 3PX -0.10082 -0.01928 0.27509 0.03624 -0.09267 23 3PY -0.26845 0.09458 -0.10435 0.62826 0.14650 24 3PZ 0.12091 -0.01160 0.00489 -0.05631 0.34942 25 4XX 0.00958 0.00318 -0.00531 0.01200 -0.00401 26 4YY -0.00590 0.00179 0.00124 0.00016 0.00983 27 4ZZ -0.00479 -0.00275 -0.00154 -0.00624 -0.00447 28 4XY 0.00624 0.00278 0.00322 0.00301 0.00203 29 4XZ 0.00247 -0.00264 0.00987 0.00021 0.00124 30 4YZ 0.00319 -0.00032 0.00225 0.00110 -0.01316 31 3 C 1S 0.00860 0.00837 -0.02903 -0.03039 0.00224 32 2S 0.00295 -0.00805 0.03479 0.03171 -0.02756 33 2PX -0.01351 -0.02323 0.09703 -0.00612 0.00615 34 2PY -0.10785 -0.02537 0.01612 0.18603 0.08978 35 2PZ -0.02763 0.01771 0.00015 -0.03107 -0.05596 36 3S -0.38089 -0.12815 0.44684 0.68047 0.16524 37 3PX 0.10081 -0.01928 0.27509 -0.03625 0.09267 38 3PY -0.26845 -0.09461 0.10438 0.62826 0.14648 39 3PZ -0.12091 -0.01160 0.00490 0.05628 -0.34941 40 4XX -0.00958 0.00318 -0.00531 -0.01200 0.00401 41 4YY 0.00590 0.00179 0.00124 -0.00016 -0.00983 42 4ZZ 0.00479 -0.00275 -0.00154 0.00624 0.00447 43 4XY 0.00624 -0.00278 -0.00322 0.00301 0.00203 44 4XZ -0.00247 -0.00264 0.00987 -0.00021 -0.00124 45 4YZ 0.00319 0.00032 -0.00225 0.00110 -0.01316 46 4 C 1S 0.05133 0.01267 0.04132 -0.01900 0.06820 47 2S -0.05031 -0.00298 -0.05594 -0.00737 -0.06493 48 2PX -0.01743 -0.05016 0.13420 0.07255 -0.04980 49 2PY -0.05250 -0.02111 -0.04324 0.03154 0.08184 50 2PZ 0.02566 0.05785 0.17170 -0.07301 0.08088 51 3S -0.89018 -0.25693 -0.61805 0.59327 -1.24482 52 3PX -0.14468 -0.06625 0.38401 0.13084 -0.08221 53 3PY 0.03711 -0.05242 -0.22360 -0.12514 0.30855 54 3PZ 0.04034 0.11970 0.40486 -0.21103 0.31106 55 4XX 0.00931 -0.00081 0.00370 0.00014 -0.00298 56 4YY 0.00285 0.00279 -0.00437 0.00022 0.01654 57 4ZZ -0.00032 0.00434 0.00745 -0.00505 -0.00171 58 4XY 0.00084 0.00396 -0.00888 0.00003 -0.00390 59 4XZ 0.00341 0.00081 -0.00824 0.00313 0.00416 60 4YZ 0.00039 -0.00367 -0.00526 -0.00150 0.00212 61 5 H 1S -0.03326 0.00333 -0.04839 -0.01299 -0.00672 62 2S -0.46501 0.11294 -0.48362 0.16573 -0.26326 63 6 H 1S 0.01118 0.02078 0.04559 0.01658 0.00683 64 2S -0.37686 0.30897 0.91606 0.43568 -0.61569 65 7 H 1S 0.03326 0.00333 -0.04839 0.01300 0.00672 66 2S 0.46500 0.11295 -0.48363 -0.16569 0.26321 67 8 H 1S -0.01118 0.02078 0.04559 -0.01658 -0.00683 68 2S 0.37686 0.30901 0.91606 -0.43572 0.61570 69 9 C 1S -0.00139 -0.00442 0.01223 0.02972 0.06343 70 2S 0.00263 0.03660 -0.01093 -0.04664 -0.09872 71 2PX 0.03935 -0.08154 -0.04326 0.00432 0.02777 72 2PY -0.01743 0.00129 0.02256 0.06970 0.06427 73 2PZ 0.03066 0.03211 -0.01911 -0.05306 -0.06106 74 3S 0.07982 0.04371 -0.24183 -0.55906 -1.00655 75 3PX 0.04289 -0.02114 -0.11026 0.02892 0.04959 76 3PY 0.08903 -0.04974 0.12722 -0.06569 0.17350 77 3PZ 0.14248 0.03921 -0.03006 -0.27622 -0.38943 78 4XX 0.00078 -0.00654 0.00041 0.00429 -0.00020 79 4YY 0.00364 0.00456 -0.00045 -0.00621 0.00565 80 4ZZ -0.00286 0.00670 0.00304 0.00340 0.00144 81 4XY -0.00182 -0.00218 -0.00326 0.00045 -0.00134 82 4XZ -0.00132 -0.00022 -0.01349 -0.00024 -0.00041 83 4YZ -0.00031 -0.00072 0.00023 0.00149 0.00178 84 10 H 1S -0.00095 0.02634 0.01175 0.00955 0.03218 85 2S -0.11824 -0.10985 0.21306 0.52542 0.92821 86 11 C 1S 0.00139 -0.00441 0.01223 -0.02972 -0.06343 87 2S -0.00263 0.03659 -0.01092 0.04664 0.09872 88 2PX -0.03935 -0.08153 -0.04326 -0.00432 -0.02777 89 2PY -0.01743 -0.00130 -0.02256 0.06971 0.06427 90 2PZ -0.03066 0.03210 -0.01910 0.05306 0.06106 91 3S -0.07981 0.04367 -0.24179 0.55907 1.00659 92 3PX -0.04288 -0.02113 -0.11026 -0.02891 -0.04959 93 3PY 0.08903 0.04975 -0.12723 -0.06568 0.17354 94 3PZ -0.14249 0.03919 -0.03005 0.27622 0.38943 95 4XX -0.00078 -0.00654 0.00041 -0.00429 0.00020 96 4YY -0.00364 0.00456 -0.00045 0.00621 -0.00565 97 4ZZ 0.00286 0.00670 0.00304 -0.00340 -0.00144 98 4XY -0.00182 0.00218 0.00326 0.00045 -0.00134 99 4XZ 0.00132 -0.00022 -0.01349 0.00024 0.00041 100 4YZ -0.00031 0.00072 -0.00023 0.00149 0.00178 101 12 H 1S 0.00095 0.02634 0.01175 -0.00954 -0.03218 102 2S 0.11824 -0.10981 0.21303 -0.52542 -0.92825 103 13 H 1S 0.02861 0.00612 0.00544 -0.00421 -0.05709 104 2S 0.52011 0.16698 -0.25373 -0.95435 -0.38094 105 14 H 1S -0.02861 0.00612 0.00544 0.00421 0.05709 106 2S -0.52012 0.16692 -0.25369 0.95436 0.38100 107 15 C 1S 0.02624 -0.01396 -0.01676 -0.00785 0.04218 108 2S -0.06258 0.03824 0.03015 -0.02410 -0.04743 109 2PX 0.14392 -0.06823 0.11328 0.09910 -0.03621 110 2PY -0.18168 0.00800 0.02480 -0.04045 0.09260 111 2PZ -0.00499 0.00423 -0.12229 -0.12891 0.11118 112 3S -0.22706 0.09845 0.29949 0.45497 -0.78139 113 3PX 0.23767 -0.05681 0.32379 0.22931 -0.10729 114 3PY -0.32985 0.02536 0.06811 -0.29535 0.23618 115 3PZ 0.21753 -0.00024 -0.27849 -0.33812 0.43336 116 4XX 0.01198 -0.00525 0.00452 -0.00059 -0.00039 117 4YY -0.01257 0.00436 -0.00139 -0.00482 0.01377 118 4ZZ 0.00383 -0.00411 -0.00952 0.00007 -0.00587 119 4XY 0.00496 0.00167 -0.00290 0.00597 0.00096 120 4XZ -0.00616 0.00558 -0.00588 -0.00475 -0.00355 121 4YZ -0.00086 0.00108 0.00682 -0.00227 0.00308 122 16 H 1S 0.03709 -0.01279 -0.03776 0.01631 -0.01426 123 2S 0.50222 -0.08717 -0.57803 -0.37682 0.56057 124 17 C 1S -0.02624 -0.01396 -0.01676 0.00785 -0.04218 125 2S 0.06258 0.03824 0.03015 0.02410 0.04743 126 2PX -0.14392 -0.06822 0.11327 -0.09911 0.03622 127 2PY -0.18168 -0.00800 -0.02481 -0.04045 0.09260 128 2PZ 0.00499 0.00423 -0.12228 0.12892 -0.11118 129 3S 0.22705 0.09846 0.29945 -0.45498 0.78144 130 3PX -0.23768 -0.05681 0.32377 -0.22933 0.10732 131 3PY -0.32985 -0.02536 -0.06813 -0.29534 0.23615 132 3PZ -0.21752 -0.00026 -0.27846 0.33814 -0.43336 133 4XX -0.01198 -0.00525 0.00452 0.00059 0.00039 134 4YY 0.01257 0.00436 -0.00139 0.00482 -0.01377 135 4ZZ -0.00383 -0.00412 -0.00952 -0.00007 0.00587 136 4XY 0.00496 -0.00167 0.00290 0.00597 0.00096 137 4XZ 0.00616 0.00558 -0.00588 0.00475 0.00355 138 4YZ -0.00086 -0.00108 -0.00682 -0.00227 0.00308 139 18 H 1S -0.03709 -0.01279 -0.03776 -0.01631 0.01426 140 2S -0.50220 -0.08720 -0.57800 0.37684 -0.56059 141 19 C 1S 0.00000 -0.11155 0.01901 0.00000 0.00000 142 2S 0.00000 0.17508 -0.00923 0.00000 0.00000 143 2PX 0.00000 -0.24841 -0.03643 -0.00001 0.00000 144 2PY -0.32612 0.00000 -0.00001 -0.23991 0.07985 145 2PZ 0.00000 0.14596 -0.04032 0.00001 0.00000 146 3S -0.00002 1.77810 -0.33818 0.00005 0.00002 147 3PX 0.00000 -0.67819 -0.12251 -0.00002 0.00001 148 3PY -0.76064 0.00001 -0.00001 -0.62606 0.14696 149 3PZ 0.00000 0.42600 -0.05164 0.00002 -0.00001 150 4XX 0.00000 -0.01296 0.00076 0.00000 0.00000 151 4YY 0.00000 -0.00124 -0.00298 0.00000 0.00000 152 4ZZ 0.00000 -0.01126 0.00210 0.00000 0.00000 153 4XY 0.02240 0.00000 0.00000 0.01428 -0.00449 154 4XZ 0.00000 -0.00619 -0.00290 0.00000 0.00000 155 4YZ -0.01222 0.00000 0.00000 -0.00753 0.00281 156 20 H 1S 0.00000 -0.05258 0.01378 0.00000 0.00000 157 2S 0.00002 -1.20895 0.27791 -0.00004 0.00000 158 21 H 1S 0.00000 -0.06748 0.01463 0.00000 0.00000 159 2S 0.00001 -1.49654 -0.00263 -0.00005 0.00000 160 22 O 1S 0.06412 0.00764 -0.02938 0.04879 -0.01167 161 2S -0.09329 0.00497 0.04261 -0.07170 0.01518 162 2PX 0.00181 -0.01940 0.08665 0.01867 -0.01575 163 2PY -0.07551 -0.00891 0.04580 -0.03988 -0.00323 164 2PZ -0.05364 -0.00428 -0.00795 -0.06814 0.03592 165 3S -0.73659 -0.10135 0.37245 -0.59746 0.15309 166 3PX 0.03037 0.03007 0.14851 0.02417 -0.00211 167 3PY -0.16450 0.00610 0.13722 -0.13161 0.00052 168 3PZ -0.08031 -0.03158 0.00367 -0.12661 0.07664 169 4XX 0.03387 0.01433 -0.00634 0.01933 -0.00531 170 4YY 0.01164 0.00847 -0.00464 0.01008 -0.00400 171 4ZZ 0.02240 0.00639 -0.01298 0.01594 -0.00434 172 4XY -0.00536 -0.00335 0.00063 -0.00112 0.00308 173 4XZ -0.00980 -0.01245 -0.00480 -0.00448 0.00145 174 4YZ -0.00028 0.00053 -0.00108 -0.00246 -0.00183 175 23 O 1S -0.06412 0.00764 -0.02938 -0.04879 0.01167 176 2S 0.09329 0.00497 0.04261 0.07170 -0.01518 177 2PX -0.00181 -0.01940 0.08665 -0.01867 0.01575 178 2PY -0.07551 0.00891 -0.04581 -0.03988 -0.00323 179 2PZ 0.05364 -0.00429 -0.00795 0.06814 -0.03592 180 3S 0.73659 -0.10137 0.37248 0.59744 -0.15311 181 3PX -0.03038 0.03007 0.14851 -0.02418 0.00211 182 3PY -0.16450 -0.00610 -0.13723 -0.13161 0.00052 183 3PZ 0.08030 -0.03158 0.00368 0.12661 -0.07665 184 4XX -0.03387 0.01433 -0.00634 -0.01933 0.00531 185 4YY -0.01164 0.00847 -0.00464 -0.01008 0.00400 186 4ZZ -0.02240 0.00639 -0.01298 -0.01594 0.00434 187 4XY -0.00536 0.00335 -0.00063 -0.00112 0.00308 188 4XZ 0.00980 -0.01245 -0.00480 0.00448 -0.00145 189 4YZ -0.00028 -0.00053 0.00108 -0.00246 -0.00184 51 52 53 54 55 V V V V V Eigenvalues -- 0.16358 0.16520 0.18413 0.18544 0.19513 1 1 C 1S 0.04114 -0.00658 0.02327 -0.04873 0.08349 2 2S -0.02992 0.00676 -0.00985 0.03504 -0.08936 3 2PX -0.03678 -0.17339 -0.06257 0.09317 -0.04718 4 2PY 0.03883 -0.00477 0.03680 0.02840 -0.07505 5 2PZ -0.06503 0.05164 0.03296 0.11876 0.01688 6 3S -0.77942 0.06108 -0.49142 0.99591 -1.26202 7 3PX 0.03540 -0.46532 0.02010 0.24782 -0.17700 8 3PY 0.30346 -0.02162 0.12414 0.41178 -0.23312 9 3PZ -0.25373 0.27894 0.08216 0.47728 -0.01848 10 4XX 0.01298 -0.01049 0.00078 -0.00146 0.00150 11 4YY -0.00283 0.00063 0.00234 -0.00667 0.01872 12 4ZZ -0.00030 0.01030 0.00467 -0.00001 0.00267 13 4XY 0.00630 -0.00976 0.00052 -0.00247 0.00245 14 4XZ -0.00572 0.00479 -0.00352 -0.00108 -0.00498 15 4YZ -0.00626 0.00988 0.00692 -0.00368 -0.00247 16 2 C 1S -0.10308 0.02653 -0.01481 -0.03222 -0.04203 17 2S 0.11423 -0.02811 0.01071 0.06861 0.08460 18 2PX -0.01098 -0.15090 -0.03494 -0.05180 0.04117 19 2PY -0.04526 -0.02385 0.01253 -0.06257 -0.10680 20 2PZ -0.02602 0.01263 -0.06756 0.05357 0.05780 21 3S 1.75355 -0.41274 0.26789 0.36778 0.45867 22 3PX -0.02906 -0.45810 -0.06203 -0.22963 0.22743 23 3PY -0.24108 -0.14261 0.14088 -0.45112 -0.65519 24 3PZ -0.04872 0.09454 -0.25296 -0.09526 0.20115 25 4XX -0.00760 0.01178 -0.00063 0.00599 0.00100 26 4YY -0.00040 -0.00564 -0.00019 0.00323 -0.00039 27 4ZZ -0.01001 -0.00080 -0.00283 -0.01277 -0.00648 28 4XY 0.00042 0.01400 0.00560 0.00806 -0.00921 29 4XZ -0.00409 -0.00112 -0.00307 0.00289 -0.00020 30 4YZ 0.00202 0.00208 0.00462 0.00003 -0.00481 31 3 C 1S -0.10308 0.02653 -0.01481 0.03222 0.04203 32 2S 0.11423 -0.02811 0.01072 -0.06861 -0.08460 33 2PX -0.01099 -0.15090 -0.03494 0.05180 -0.04118 34 2PY 0.04526 0.02385 -0.01253 -0.06257 -0.10680 35 2PZ -0.02602 0.01263 -0.06756 -0.05357 -0.05780 36 3S 1.75355 -0.41272 0.26792 -0.36779 -0.45869 37 3PX -0.02905 -0.45810 -0.06204 0.22963 -0.22746 38 3PY 0.24107 0.14261 -0.14085 -0.45110 -0.65518 39 3PZ -0.04875 0.09454 -0.25296 0.09527 -0.20115 40 4XX -0.00760 0.01178 -0.00063 -0.00599 -0.00100 41 4YY -0.00041 -0.00564 -0.00019 -0.00323 0.00039 42 4ZZ -0.01001 -0.00080 -0.00283 0.01277 0.00648 43 4XY -0.00042 -0.01400 -0.00560 0.00806 -0.00921 44 4XZ -0.00409 -0.00112 -0.00307 -0.00289 0.00020 45 4YZ -0.00202 -0.00208 -0.00462 0.00003 -0.00481 46 4 C 1S 0.04115 -0.00658 0.02327 0.04873 -0.08349 47 2S -0.02992 0.00676 -0.00985 -0.03504 0.08936 48 2PX -0.03678 -0.17340 -0.06257 -0.09317 0.04717 49 2PY -0.03882 0.00477 -0.03680 0.02840 -0.07505 50 2PZ -0.06502 0.05164 0.03297 -0.11876 -0.01687 51 3S -0.77951 0.06104 -0.49142 -0.99591 1.26203 52 3PX 0.03539 -0.46533 0.02011 -0.24781 0.17699 53 3PY -0.30344 0.02162 -0.12416 0.41177 -0.23311 54 3PZ -0.25371 0.27893 0.08220 -0.47730 0.01851 55 4XX 0.01298 -0.01049 0.00078 0.00146 -0.00150 56 4YY -0.00283 0.00063 0.00234 0.00667 -0.01872 57 4ZZ -0.00030 0.01030 0.00467 0.00001 -0.00267 58 4XY -0.00630 0.00976 -0.00052 -0.00247 0.00245 59 4XZ -0.00572 0.00479 -0.00352 0.00108 0.00498 60 4YZ 0.00626 -0.00988 -0.00692 -0.00368 -0.00247 61 5 H 1S 0.02039 0.00990 -0.01111 -0.00524 -0.00344 62 2S 0.57282 0.33951 0.21317 -0.75123 0.52928 63 6 H 1S -0.02062 0.06542 0.02965 0.01333 0.02091 64 2S 0.04094 0.36249 0.34621 0.27985 0.45730 65 7 H 1S 0.02039 0.00990 -0.01111 0.00524 0.00344 66 2S 0.57284 0.33953 0.21315 0.75124 -0.52928 67 8 H 1S -0.02062 0.06542 0.02965 -0.01334 -0.02091 68 2S 0.04098 0.36250 0.34626 -0.27987 -0.45728 69 9 C 1S 0.03470 0.00248 -0.00145 0.03892 0.05990 70 2S -0.03226 -0.05430 0.00233 -0.07109 -0.11884 71 2PX -0.00839 0.02464 -0.03971 0.05659 -0.05579 72 2PY 0.07219 0.01298 -0.01550 0.04966 0.04348 73 2PZ -0.00528 -0.02760 -0.00480 0.00177 -0.07273 74 3S -0.70148 0.01716 0.07480 -0.16959 -0.54989 75 3PX 0.01537 0.05417 0.02108 0.12560 -0.05913 76 3PY 0.35357 0.04086 -0.05041 0.33639 0.41640 77 3PZ 0.06201 -0.09424 -0.04054 -0.27138 -0.55872 78 4XX -0.00424 0.00546 -0.00047 -0.00051 -0.00091 79 4YY -0.00208 -0.00576 -0.00093 0.00716 0.01195 80 4ZZ 0.01215 -0.01188 0.00319 0.00846 -0.00024 81 4XY -0.00047 0.00829 -0.00055 -0.00187 0.00135 82 4XZ 0.00089 -0.00037 0.00285 -0.00054 -0.00030 83 4YZ 0.00633 0.00268 -0.00561 0.00302 0.00678 84 10 H 1S 0.01863 -0.03371 0.03316 0.04202 0.02691 85 2S 0.47168 0.12918 0.01098 0.58374 1.01462 86 11 C 1S 0.03469 0.00248 -0.00145 -0.03892 -0.05990 87 2S -0.03225 -0.05430 0.00233 0.07109 0.11884 88 2PX -0.00839 0.02463 -0.03971 -0.05659 0.05579 89 2PY -0.07219 -0.01298 0.01550 0.04965 0.04348 90 2PZ -0.00528 -0.02760 -0.00480 -0.00178 0.07273 91 3S -0.70141 0.01716 0.07479 0.16959 0.54990 92 3PX 0.01536 0.05416 0.02108 -0.12559 0.05913 93 3PY -0.35355 -0.04087 0.05039 0.33639 0.41641 94 3PZ 0.06205 -0.09423 -0.04056 0.27135 0.55870 95 4XX -0.00424 0.00546 -0.00047 0.00051 0.00091 96 4YY -0.00208 -0.00576 -0.00093 -0.00716 -0.01195 97 4ZZ 0.01215 -0.01188 0.00319 -0.00846 0.00024 98 4XY 0.00047 -0.00829 0.00055 -0.00187 0.00135 99 4XZ 0.00089 -0.00037 0.00285 0.00054 0.00030 100 4YZ -0.00633 -0.00268 0.00561 0.00302 0.00678 101 12 H 1S 0.01863 -0.03371 0.03316 -0.04202 -0.02691 102 2S 0.47161 0.12918 0.01101 -0.58371 -1.01461 103 13 H 1S -0.01358 -0.02532 0.00028 0.01132 0.05181 104 2S -0.89753 -0.03378 0.02523 0.61457 0.94972 105 14 H 1S -0.01357 -0.02532 0.00028 -0.01132 -0.05181 106 2S -0.89752 -0.03378 0.02528 -0.61459 -0.94972 107 15 C 1S 0.03130 -0.03956 -0.01454 -0.06617 0.03533 108 2S -0.02624 0.06795 0.02612 0.07943 -0.02314 109 2PX -0.13087 -0.14091 -0.10845 0.02258 0.00741 110 2PY -0.02678 0.05549 0.02102 -0.02854 0.00900 111 2PZ 0.01425 -0.08196 -0.09116 -0.14153 0.01565 112 3S -0.62282 0.55468 0.24532 1.06085 -0.86480 113 3PX -0.33612 -0.26909 -0.33356 0.14550 -0.14672 114 3PY -0.27861 0.17877 0.13927 -0.01865 0.36889 115 3PZ -0.01946 -0.28417 -0.21860 -0.46695 0.02461 116 4XX 0.00398 -0.01219 -0.00264 -0.00039 0.00253 117 4YY -0.00598 0.00765 0.00502 -0.01285 0.00242 118 4ZZ 0.00517 0.00253 0.00073 -0.00474 -0.00172 119 4XY 0.01263 0.01504 0.01008 -0.00009 -0.00079 120 4XZ 0.00974 0.00914 0.00846 -0.00177 -0.00410 121 4YZ 0.00738 0.01076 -0.00164 -0.00457 -0.00069 122 16 H 1S 0.01288 -0.03840 -0.02305 -0.03983 -0.00163 123 2S 0.35721 -0.67636 -0.47042 -0.98360 0.23136 124 17 C 1S 0.03130 -0.03955 -0.01455 0.06617 -0.03533 125 2S -0.02623 0.06795 0.02612 -0.07943 0.02314 126 2PX -0.13087 -0.14091 -0.10845 -0.02258 -0.00742 127 2PY 0.02679 -0.05549 -0.02101 -0.02854 0.00900 128 2PZ 0.01424 -0.08195 -0.09116 0.14153 -0.01566 129 3S -0.62275 0.55464 0.24534 -1.06085 0.86480 130 3PX -0.33610 -0.26908 -0.33355 -0.14550 0.14671 131 3PY 0.27864 -0.17879 -0.13927 -0.01864 0.36889 132 3PZ -0.01951 -0.28415 -0.21861 0.46695 -0.02463 133 4XX 0.00398 -0.01219 -0.00264 0.00039 -0.00253 134 4YY -0.00598 0.00765 0.00502 0.01285 -0.00242 135 4ZZ 0.00518 0.00253 0.00073 0.00474 0.00172 136 4XY -0.01263 -0.01504 -0.01008 -0.00009 -0.00079 137 4XZ 0.00974 0.00914 0.00846 0.00177 0.00410 138 4YZ -0.00738 -0.01076 0.00164 -0.00457 -0.00070 139 18 H 1S 0.01288 -0.03840 -0.02305 0.03983 0.00162 140 2S 0.35716 -0.67632 -0.47044 0.98360 -0.23138 141 19 C 1S 0.03311 0.02153 -0.01078 0.00000 0.00000 142 2S -0.05589 -0.03895 0.00945 0.00000 0.00000 143 2PX -0.11115 -0.06572 0.31650 0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.07132 -0.01562 145 2PZ 0.05501 -0.21351 0.28820 0.00001 0.00000 146 3S -0.35327 -0.42376 0.07518 0.00001 0.00000 147 3PX -0.38232 -0.16740 0.87072 0.00002 0.00000 148 3PY 0.00001 0.00000 -0.00001 0.28249 -0.18864 149 3PZ 0.10307 -0.56074 0.72581 0.00002 0.00001 150 4XX -0.00396 -0.01317 0.00208 0.00000 0.00000 151 4YY 0.01139 0.01031 0.00221 0.00000 0.00000 152 4ZZ -0.00426 0.00438 -0.00757 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 -0.00705 0.00384 154 4XZ -0.00766 0.00355 0.00487 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00703 -0.00257 156 20 H 1S -0.01189 0.02187 -0.05335 0.00000 0.00000 157 2S 0.11648 0.95513 -1.23098 -0.00004 -0.00001 158 21 H 1S -0.02287 -0.04437 0.03614 0.00000 0.00000 159 2S -0.20087 -0.31754 1.35032 0.00003 0.00001 160 22 O 1S -0.01293 0.03035 0.02423 -0.01129 0.00689 161 2S 0.01383 -0.06607 -0.03204 0.01146 0.00094 162 2PX -0.02712 -0.10446 -0.09410 -0.03070 -0.00065 163 2PY 0.03395 -0.02098 -0.05007 0.04874 -0.04501 164 2PZ 0.08125 0.10092 -0.00879 0.01835 -0.00603 165 3S 0.19397 -0.30378 -0.34124 0.16381 -0.12322 166 3PX -0.03055 -0.14607 -0.22134 -0.06658 0.01716 167 3PY 0.08751 -0.05172 -0.09930 0.07674 -0.08118 168 3PZ 0.10769 0.20935 -0.03991 -0.00418 -0.03028 169 4XX -0.00340 0.00612 0.00139 -0.00835 0.01049 170 4YY -0.00868 -0.00017 0.00687 -0.00124 -0.00045 171 4ZZ -0.00250 0.00440 0.01481 -0.00666 0.00724 172 4XY 0.00476 -0.00726 0.00365 -0.00399 0.00256 173 4XZ -0.00402 0.00067 -0.00230 0.00499 -0.00262 174 4YZ -0.00335 -0.00780 0.00522 0.00300 -0.00255 175 23 O 1S -0.01293 0.03035 0.02423 0.01129 -0.00689 176 2S 0.01383 -0.06607 -0.03204 -0.01146 -0.00094 177 2PX -0.02712 -0.10446 -0.09410 0.03070 0.00065 178 2PY -0.03395 0.02098 0.05007 0.04874 -0.04501 179 2PZ 0.08125 0.10092 -0.00879 -0.01835 0.00603 180 3S 0.19394 -0.30378 -0.34123 -0.16381 0.12322 181 3PX -0.03055 -0.14607 -0.22134 0.06658 -0.01716 182 3PY -0.08751 0.05172 0.09930 0.07674 -0.08118 183 3PZ 0.10769 0.20935 -0.03991 0.00417 0.03028 184 4XX -0.00340 0.00612 0.00139 0.00835 -0.01049 185 4YY -0.00868 -0.00017 0.00687 0.00124 0.00045 186 4ZZ -0.00250 0.00440 0.01481 0.00666 -0.00724 187 4XY -0.00476 0.00726 -0.00365 -0.00399 0.00256 188 4XZ -0.00402 0.00067 -0.00230 -0.00499 0.00262 189 4YZ 0.00335 0.00780 -0.00522 0.00300 -0.00255 56 57 58 59 60 V V V V V Eigenvalues -- 0.20679 0.21161 0.22474 0.22840 0.23841 1 1 C 1S -0.04842 -0.01308 -0.00109 -0.02652 0.01073 2 2S 0.02385 0.01287 -0.00738 0.01164 -0.02902 3 2PX 0.00429 -0.04630 -0.01002 -0.16322 0.04420 4 2PY -0.09139 -0.00597 -0.04868 0.18407 -0.01075 5 2PZ 0.09706 -0.00601 0.01868 -0.17382 0.00693 6 3S 1.05391 0.24506 0.12898 0.56089 -0.13046 7 3PX -0.36788 -0.37609 0.03555 -0.72595 0.19496 8 3PY -0.29327 0.02411 -0.14581 0.90468 0.07595 9 3PZ 0.40556 -0.02840 -0.10613 -0.66701 0.10313 10 4XX -0.00113 -0.01234 0.00380 0.00896 0.01266 11 4YY -0.00562 0.00176 -0.00799 -0.01400 -0.00646 12 4ZZ -0.00414 0.01139 0.00143 0.00286 -0.00969 13 4XY -0.01130 -0.00009 -0.01774 0.00556 0.01084 14 4XZ 0.01928 0.00606 -0.01107 0.00314 0.00021 15 4YZ 0.01095 -0.00905 -0.00134 0.00505 0.00477 16 2 C 1S 0.00880 0.01994 -0.05630 -0.02247 -0.02708 17 2S 0.00003 -0.01640 0.04636 0.04284 0.01062 18 2PX -0.26641 0.06513 -0.05641 -0.05294 -0.01281 19 2PY -0.06338 -0.17719 0.16666 -0.03957 -0.01114 20 2PZ 0.01979 0.15886 0.20943 -0.04930 -0.18155 21 3S -0.19699 -0.32874 1.06702 0.30043 0.52158 22 3PX -0.99064 0.22409 -0.29500 -0.18161 -0.36647 23 3PY -0.39000 -0.76081 0.78029 -0.31655 -0.00395 24 3PZ 0.11198 0.71527 0.85603 0.00905 -0.66080 25 4XX -0.00405 0.00742 0.00021 -0.01374 -0.01120 26 4YY 0.00385 -0.00307 0.00509 0.00569 0.00083 27 4ZZ 0.00286 -0.00240 -0.01530 0.00554 0.00294 28 4XY 0.00744 -0.00544 0.00490 0.01339 0.00494 29 4XZ -0.00660 0.00380 0.00041 -0.00720 -0.00500 30 4YZ -0.00133 -0.00411 -0.01589 -0.00514 0.00839 31 3 C 1S 0.00880 0.01993 -0.05629 0.02250 -0.02709 32 2S 0.00003 -0.01639 0.04634 -0.04286 0.01062 33 2PX -0.26641 0.06513 -0.05639 0.05296 -0.01278 34 2PY 0.06338 0.17720 -0.16667 -0.03949 0.01114 35 2PZ 0.01979 0.15885 0.20946 0.04923 -0.18156 36 3S -0.19699 -0.32875 1.06689 -0.30089 0.52184 37 3PX -0.99064 0.22407 -0.29493 0.18174 -0.36648 38 3PY 0.39003 0.76085 -0.78040 -0.31621 0.00397 39 3PZ 0.11197 0.71525 0.85606 -0.00934 -0.66077 40 4XX -0.00405 0.00742 0.00022 0.01374 -0.01120 41 4YY 0.00385 -0.00307 0.00509 -0.00569 0.00083 42 4ZZ 0.00286 -0.00240 -0.01530 -0.00553 0.00294 43 4XY -0.00744 0.00544 -0.00489 0.01339 -0.00494 44 4XZ -0.00660 0.00380 0.00042 0.00720 -0.00500 45 4YZ 0.00133 0.00411 0.01589 -0.00514 -0.00839 46 4 C 1S -0.04842 -0.01308 -0.00108 0.02652 0.01073 47 2S 0.02385 0.01287 -0.00739 -0.01164 -0.02902 48 2PX 0.00429 -0.04630 -0.00996 0.16322 0.04422 49 2PY 0.09139 0.00597 0.04876 0.18405 0.01063 50 2PZ 0.09706 -0.00602 0.01875 0.17381 0.00701 51 3S 1.05390 0.24511 0.12876 -0.56092 -0.13038 52 3PX -0.36789 -0.37611 0.03582 0.72591 0.19506 53 3PY 0.29328 -0.02412 0.14618 0.90463 -0.07643 54 3PZ 0.40554 -0.02844 -0.10589 0.66704 0.10346 55 4XX -0.00113 -0.01234 0.00380 -0.00896 0.01266 56 4YY -0.00562 0.00176 -0.00798 0.01400 -0.00647 57 4ZZ -0.00414 0.01139 0.00143 -0.00286 -0.00969 58 4XY 0.01130 0.00009 0.01774 0.00556 -0.01084 59 4XZ 0.01928 0.00606 -0.01108 -0.00313 0.00021 60 4YZ -0.01095 0.00905 0.00134 0.00505 -0.00477 61 5 H 1S 0.05848 0.00571 0.01674 0.06848 0.00227 62 2S -0.37140 0.17944 -0.04016 1.28495 -0.09533 63 6 H 1S 0.01798 0.01603 0.02447 -0.00728 -0.02013 64 2S 0.01327 -0.07340 -0.02690 -0.55496 0.10057 65 7 H 1S 0.05848 0.00571 0.01671 -0.06849 0.00228 66 2S -0.37140 0.17947 -0.04065 -1.28492 -0.09541 67 8 H 1S 0.01798 0.01603 0.02448 0.00727 -0.02010 68 2S 0.01327 -0.07345 -0.02671 0.55495 0.10113 69 9 C 1S 0.00551 0.03080 0.04808 0.00779 -0.01968 70 2S 0.01812 -0.06651 -0.03921 -0.01923 0.00971 71 2PX 0.01410 -0.01098 0.01097 0.01475 0.05462 72 2PY 0.04630 0.11508 0.05043 -0.00751 -0.06089 73 2PZ -0.05187 -0.06890 0.22438 -0.01385 -0.06038 74 3S -0.22480 -0.72189 -0.98323 -0.07788 0.44186 75 3PX 0.14324 -0.01307 -0.04060 0.11160 0.05613 76 3PY 0.14036 0.44354 0.30371 -0.00089 -0.17654 77 3PZ -0.16207 -0.22208 0.88793 -0.06072 -0.17391 78 4XX -0.00261 0.00714 -0.00430 0.00004 0.00177 79 4YY 0.00651 0.00161 -0.00682 0.00208 -0.00303 80 4ZZ 0.00198 -0.01220 0.01975 -0.00244 -0.00352 81 4XY 0.01335 -0.00714 0.00222 0.00148 0.00717 82 4XZ 0.00538 0.00147 -0.00129 0.00204 0.00064 83 4YZ 0.00020 0.00874 0.02568 0.00093 -0.01354 84 10 H 1S 0.01159 -0.02762 -0.04129 -0.01069 0.02760 85 2S 0.33433 0.75698 -0.38581 0.08901 -0.05444 86 11 C 1S 0.00551 0.03081 0.04808 -0.00780 -0.01968 87 2S 0.01812 -0.06651 -0.03920 0.01924 0.00971 88 2PX 0.01410 -0.01098 0.01097 -0.01475 0.05460 89 2PY -0.04630 -0.11508 -0.05043 -0.00750 0.06088 90 2PZ -0.05187 -0.06890 0.22439 0.01376 -0.06034 91 3S -0.22481 -0.72190 -0.98321 0.07823 0.44189 92 3PX 0.14324 -0.01305 -0.04065 -0.11158 0.05604 93 3PY -0.14038 -0.44355 -0.30367 -0.00078 0.17653 94 3PZ -0.16209 -0.22210 0.88798 0.06037 -0.17369 95 4XX -0.00261 0.00714 -0.00430 -0.00004 0.00177 96 4YY 0.00651 0.00161 -0.00682 -0.00208 -0.00303 97 4ZZ 0.00198 -0.01219 0.01975 0.00244 -0.00352 98 4XY -0.01335 0.00714 -0.00222 0.00149 -0.00717 99 4XZ 0.00538 0.00147 -0.00129 -0.00204 0.00064 100 4YZ -0.00020 -0.00874 -0.02568 0.00094 0.01354 101 12 H 1S 0.01159 -0.02762 -0.04129 0.01071 0.02761 102 2S 0.33437 0.75701 -0.38586 -0.08883 -0.05463 103 13 H 1S 0.01123 -0.02826 0.03617 -0.00919 -0.00497 104 2S -0.31721 -0.76603 0.46478 0.39367 -0.16695 105 14 H 1S 0.01123 -0.02826 0.03618 0.00917 -0.00500 106 2S -0.31719 -0.76601 0.46461 -0.39388 -0.16690 107 15 C 1S 0.05457 -0.03171 0.01885 -0.06268 0.05313 108 2S -0.07605 0.03311 -0.03370 0.10215 -0.07777 109 2PX 0.06158 0.09385 0.03444 0.06958 -0.00552 110 2PY -0.07562 0.03706 0.01669 0.00080 -0.13692 111 2PZ -0.07250 0.07568 -0.06479 0.00477 -0.08352 112 3S -0.91433 0.67766 -0.20929 0.80018 -0.88683 113 3PX 0.21340 0.49899 -0.04917 0.19581 -0.21383 114 3PY -0.42089 0.16371 0.02662 -0.05992 -0.26799 115 3PZ -0.32707 0.24213 -0.36748 -0.12277 -0.28902 116 4XX 0.00954 -0.01148 0.00142 -0.01478 0.00857 117 4YY -0.00920 0.00641 -0.00806 -0.00726 0.00731 118 4ZZ 0.00091 0.00448 0.00872 0.00491 -0.00575 119 4XY 0.00089 -0.00999 -0.01991 0.00241 -0.00300 120 4XZ -0.00358 -0.00820 0.00973 0.00198 0.00108 121 4YZ 0.02274 -0.00816 0.00993 -0.00225 0.01670 122 16 H 1S -0.03586 0.01358 0.00434 -0.00638 -0.07194 123 2S 0.14852 -0.03693 -0.17273 -0.45273 0.08924 124 17 C 1S 0.05457 -0.03171 0.01887 0.06267 0.05314 125 2S -0.07605 0.03312 -0.03374 -0.10214 -0.07780 126 2PX 0.06158 0.09385 0.03441 -0.06959 -0.00552 127 2PY 0.07563 -0.03706 -0.01669 0.00080 0.13690 128 2PZ -0.07250 0.07568 -0.06479 -0.00473 -0.08348 129 3S -0.91432 0.67774 -0.20963 -0.80006 -0.88702 130 3PX 0.21341 0.49899 -0.04925 -0.19577 -0.21391 131 3PY 0.42090 -0.16369 -0.02665 -0.05992 0.26785 132 3PZ -0.32709 0.24212 -0.36743 0.12294 -0.28885 133 4XX 0.00954 -0.01148 0.00143 0.01478 0.00857 134 4YY -0.00920 0.00641 -0.00805 0.00727 0.00731 135 4ZZ 0.00091 0.00448 0.00872 -0.00491 -0.00574 136 4XY -0.00089 0.00999 0.01991 0.00240 0.00300 137 4XZ -0.00358 -0.00820 0.00973 -0.00199 0.00108 138 4YZ -0.02274 0.00816 -0.00994 -0.00225 -0.01670 139 18 H 1S -0.03586 0.01358 0.00434 0.00638 -0.07193 140 2S 0.14851 -0.03697 -0.17253 0.45281 0.08946 141 19 C 1S 0.02050 -0.07675 -0.03853 0.00001 -0.10142 142 2S -0.04599 0.13121 0.07439 -0.00001 0.13136 143 2PX -0.01244 0.12961 0.12509 -0.00002 0.09564 144 2PY 0.00000 0.00000 -0.00002 -0.07965 0.00001 145 2PZ 0.17323 -0.05360 -0.05635 0.00001 -0.19835 146 3S -0.14596 0.98469 0.43931 -0.00009 1.46924 147 3PX -0.06955 0.53552 0.35913 -0.00007 0.53791 148 3PY 0.00000 -0.00001 -0.00005 -0.21168 0.00007 149 3PZ 0.39415 -0.20231 -0.25976 0.00006 -0.83566 150 4XX 0.00000 0.00702 -0.00118 0.00000 0.00874 151 4YY -0.00178 -0.01434 -0.00560 0.00000 -0.02434 152 4ZZ 0.00123 0.00314 0.00824 0.00000 0.01292 153 4XY 0.00000 0.00000 0.00000 0.00054 0.00000 154 4XZ -0.01356 0.01767 0.00631 0.00000 0.02150 155 4YZ 0.00000 0.00000 0.00000 -0.00521 0.00000 156 20 H 1S -0.00199 0.00017 0.02538 -0.00001 0.04498 157 2S -0.38813 -0.35430 -0.00916 0.00000 0.15316 158 21 H 1S 0.01375 0.02806 0.01606 0.00000 0.05222 159 2S 0.25445 0.00575 0.12556 -0.00002 -0.42544 160 22 O 1S -0.04487 0.03069 0.01416 0.00637 0.03669 161 2S 0.04502 -0.03763 -0.01173 0.00174 -0.03839 162 2PX 0.08025 0.00565 0.07975 0.07245 0.17566 163 2PY 0.09028 -0.12459 -0.05293 0.00460 -0.21290 164 2PZ -0.05232 -0.10473 -0.00737 -0.02630 -0.02675 165 3S 0.67404 -0.40546 -0.21420 -0.12660 -0.59545 166 3PX 0.22805 0.04007 0.13951 0.08078 0.33043 167 3PY 0.16890 -0.24347 -0.16767 -0.02702 -0.49965 168 3PZ -0.10175 -0.18912 -0.02402 -0.05493 -0.07796 169 4XX -0.01946 0.01737 0.00367 -0.00148 0.00713 170 4YY -0.01783 0.01012 0.00439 0.00577 0.01136 171 4ZZ -0.02034 0.00987 0.01032 0.00829 0.02228 172 4XY 0.00443 -0.00506 -0.00787 -0.00198 -0.00651 173 4XZ 0.00000 0.00456 0.00571 0.00023 0.01364 174 4YZ -0.00504 0.00749 0.00042 0.00044 -0.00378 175 23 O 1S -0.04487 0.03069 0.01416 -0.00637 0.03669 176 2S 0.04502 -0.03763 -0.01173 -0.00173 -0.03839 177 2PX 0.08025 0.00566 0.07972 -0.07249 0.17569 178 2PY -0.09028 0.12459 0.05293 0.00458 0.21292 179 2PZ -0.05232 -0.10472 -0.00736 0.02630 -0.02676 180 3S 0.67404 -0.40545 -0.21414 0.12669 -0.59544 181 3PX 0.22805 0.04007 0.13948 -0.08084 0.33051 182 3PY -0.16891 0.24347 0.16766 -0.02709 0.49968 183 3PZ -0.10176 -0.18912 -0.02399 0.05493 -0.07799 184 4XX -0.01946 0.01737 0.00367 0.00148 0.00713 185 4YY -0.01783 0.01012 0.00439 -0.00577 0.01136 186 4ZZ -0.02034 0.00987 0.01032 -0.00829 0.02228 187 4XY -0.00443 0.00506 0.00787 -0.00199 0.00651 188 4XZ 0.00000 0.00456 0.00571 -0.00023 0.01364 189 4YZ 0.00504 -0.00749 -0.00042 0.00044 0.00378 61 62 63 64 65 V V V V V Eigenvalues -- 0.23983 0.25682 0.28436 0.31690 0.34493 1 1 C 1S -0.00886 -0.00186 -0.05130 0.01109 -0.01526 2 2S 0.00565 -0.00116 0.03735 0.04042 -0.00439 3 2PX 0.02836 0.04981 -0.19947 -0.14666 -0.10697 4 2PY 0.29394 -0.03549 -0.02833 0.01226 -0.12557 5 2PZ 0.16763 -0.05776 0.09170 -0.00024 0.14509 6 3S 0.19862 0.03913 0.99364 -0.58072 0.49722 7 3PX 0.17460 0.13989 -1.01763 -0.05330 -0.57738 8 3PY 1.13502 -0.10854 0.12555 -0.11108 -0.46445 9 3PZ 0.66356 -0.23336 0.46474 -0.17984 0.81101 10 4XX 0.01307 -0.00155 -0.01464 -0.00722 0.00464 11 4YY -0.02039 0.00200 -0.00124 0.00007 0.00678 12 4ZZ 0.00898 -0.00353 0.00887 0.01029 -0.01101 13 4XY -0.00001 -0.00309 0.00510 0.00049 0.00105 14 4XZ -0.00146 0.00001 0.00862 -0.01270 0.01625 15 4YZ -0.00557 -0.00003 -0.00592 0.00127 0.00321 16 2 C 1S -0.02445 -0.02201 0.07373 -0.04098 0.00973 17 2S 0.01419 0.01349 -0.08174 0.00968 0.00817 18 2PX 0.07073 -0.02587 -0.07184 -0.04410 -0.29768 19 2PY -0.00875 -0.00754 -0.10297 0.05486 -0.00723 20 2PZ -0.01885 0.00236 0.10614 0.06320 -0.07758 21 3S 0.61348 0.67081 -1.44611 1.30153 -0.42906 22 3PX -0.03181 0.12087 -0.27110 -0.20945 -1.44089 23 3PY -0.08332 -0.00160 -0.40099 0.50060 -0.32321 24 3PZ 0.04588 0.21550 0.81426 0.26909 -0.49552 25 4XX -0.00747 -0.00086 0.02288 0.01672 -0.00645 26 4YY 0.01168 0.01175 -0.01488 0.00643 0.00154 27 4ZZ -0.00751 -0.01214 -0.00034 -0.02589 0.00376 28 4XY 0.01199 -0.01938 0.00286 0.00885 0.01299 29 4XZ 0.00676 -0.00334 -0.00040 -0.00617 -0.01706 30 4YZ -0.00769 -0.01140 -0.02025 0.00562 0.00774 31 3 C 1S 0.02443 0.02201 -0.07373 0.04098 -0.00973 32 2S -0.01418 -0.01348 0.08174 -0.00968 -0.00817 33 2PX -0.07074 0.02588 0.07184 0.04410 0.29769 34 2PY -0.00875 -0.00755 -0.10298 0.05486 -0.00723 35 2PZ 0.01876 -0.00236 -0.10614 -0.06320 0.07759 36 3S -0.61324 -0.67080 1.44614 -1.30153 0.42905 37 3PX 0.03164 -0.12087 0.27110 0.20945 1.44091 38 3PY -0.08335 -0.00162 -0.40103 0.50058 -0.32320 39 3PZ -0.04621 -0.21552 -0.81424 -0.26910 0.49553 40 4XX 0.00746 0.00086 -0.02288 -0.01672 0.00645 41 4YY -0.01168 -0.01175 0.01488 -0.00643 -0.00154 42 4ZZ 0.00751 0.01214 0.00034 0.02589 -0.00376 43 4XY 0.01199 -0.01938 0.00286 0.00885 0.01300 44 4XZ -0.00676 0.00334 0.00040 0.00617 0.01706 45 4YZ -0.00770 -0.01140 -0.02025 0.00562 0.00774 46 4 C 1S 0.00887 0.00186 0.05130 -0.01109 0.01526 47 2S -0.00566 0.00116 -0.03735 -0.04042 0.00439 48 2PX -0.02833 -0.04981 0.19947 0.14666 0.10697 49 2PY 0.29394 -0.03549 -0.02833 0.01226 -0.12558 50 2PZ -0.16763 0.05776 -0.09170 0.00024 -0.14508 51 3S -0.19871 -0.03913 -0.99365 0.58072 -0.49724 52 3PX -0.17448 -0.13989 1.01764 0.05329 0.57739 53 3PY 1.13497 -0.10854 0.12553 -0.11107 -0.46448 54 3PZ -0.66353 0.23335 -0.46474 0.17984 -0.81100 55 4XX -0.01306 0.00155 0.01464 0.00722 -0.00464 56 4YY 0.02039 -0.00200 0.00124 -0.00007 -0.00678 57 4ZZ -0.00899 0.00353 -0.00887 -0.01029 0.01101 58 4XY -0.00001 -0.00309 0.00510 0.00049 0.00105 59 4XZ 0.00146 -0.00001 -0.00862 0.01270 -0.01625 60 4YZ -0.00557 -0.00003 -0.00592 0.00127 0.00321 61 5 H 1S 0.02648 -0.00845 -0.01002 -0.03458 0.04855 62 2S -0.08835 -0.09587 0.20636 0.39861 -0.20045 63 6 H 1S 0.05967 -0.01145 0.04314 0.03991 -0.02371 64 2S 1.19436 -0.31118 0.22975 0.08229 0.41135 65 7 H 1S -0.02648 0.00845 0.01002 0.03457 -0.04856 66 2S 0.08830 0.09587 -0.20636 -0.39861 0.20046 67 8 H 1S -0.05968 0.01145 -0.04314 -0.03991 0.02372 68 2S -1.19429 0.31117 -0.22976 -0.08229 -0.41134 69 9 C 1S -0.00099 0.00768 0.04656 -0.00589 -0.02167 70 2S 0.00432 0.00340 -0.06351 -0.00369 0.00619 71 2PX -0.05712 0.03789 -0.01717 0.00120 0.16358 72 2PY 0.01775 0.02532 -0.07654 0.11512 -0.00324 73 2PZ 0.09860 0.13778 0.09562 0.13256 -0.07282 74 3S 0.08472 -0.14097 -1.33114 0.47152 0.67813 75 3PX -0.18442 0.04080 0.04476 0.04328 0.44031 76 3PY 0.02433 -0.02544 -1.03354 0.88850 0.17031 77 3PZ 0.48764 0.72536 0.32678 0.80423 -0.55754 78 4XX 0.00244 0.00250 0.00932 -0.00338 -0.00197 79 4YY -0.00385 -0.00378 0.01028 -0.01297 -0.00251 80 4ZZ 0.00189 0.00448 -0.02027 0.01302 0.00176 81 4XY 0.00184 -0.00226 0.00171 0.00214 -0.00143 82 4XZ -0.00827 0.00687 0.00436 0.00258 0.01271 83 4YZ -0.00556 -0.00690 -0.00159 -0.00618 0.00293 84 10 H 1S 0.01127 0.01477 -0.04842 0.05841 -0.02041 85 2S -0.42244 -0.53064 -0.44830 -0.22473 0.29945 86 11 C 1S 0.00098 -0.00768 -0.04656 0.00589 0.02167 87 2S -0.00432 -0.00340 0.06351 0.00369 -0.00620 88 2PX 0.05715 -0.03789 0.01717 -0.00120 -0.16358 89 2PY 0.01778 0.02532 -0.07655 0.11511 -0.00323 90 2PZ -0.09863 -0.13778 -0.09561 -0.13256 0.07282 91 3S -0.08449 0.14098 1.33113 -0.47153 -0.67812 92 3PX 0.18445 -0.04080 -0.04477 -0.04327 -0.44031 93 3PY 0.02441 -0.02545 -1.03355 0.88848 0.17033 94 3PZ -0.48772 -0.72536 -0.32674 -0.80425 0.55753 95 4XX -0.00244 -0.00250 -0.00932 0.00338 0.00197 96 4YY 0.00385 0.00378 -0.01028 0.01297 0.00251 97 4ZZ -0.00189 -0.00448 0.02027 -0.01302 -0.00176 98 4XY 0.00184 -0.00226 0.00171 0.00214 -0.00143 99 4XZ 0.00828 -0.00687 -0.00436 -0.00258 -0.01271 100 4YZ -0.00555 -0.00690 -0.00159 -0.00618 0.00293 101 12 H 1S -0.01125 -0.01477 0.04842 -0.05841 0.02041 102 2S 0.42240 0.53063 0.44830 0.22473 -0.29945 103 13 H 1S -0.06795 -0.05938 0.05756 -0.04246 -0.00230 104 2S 0.11486 0.08399 0.05371 -0.12108 0.11325 105 14 H 1S 0.06795 0.05938 -0.05756 0.04246 0.00230 106 2S -0.11491 -0.08398 -0.05370 0.12109 -0.11325 107 15 C 1S 0.02056 0.05837 0.05408 0.03181 -0.02779 108 2S -0.03733 -0.07049 -0.04935 -0.06522 0.04872 109 2PX -0.00013 0.02900 -0.04618 0.26753 0.13032 110 2PY 0.05426 0.33793 -0.04376 -0.05024 0.18893 111 2PZ 0.09992 -0.15011 -0.11851 0.00158 0.23367 112 3S -0.33288 -0.97708 -1.05083 -0.26751 0.40393 113 3PX -0.16331 0.22586 -0.38340 1.10024 0.31077 114 3PY 0.25381 1.34310 0.08597 -0.20809 0.73485 115 3PZ 0.40622 -0.54662 -0.39209 0.17103 0.83842 116 4XX -0.00141 -0.00852 0.01262 0.01882 -0.00287 117 4YY 0.00631 0.02651 0.00007 -0.00101 0.00974 118 4ZZ 0.00329 -0.01425 -0.00442 -0.01653 -0.00703 119 4XY 0.00141 0.00196 -0.00379 0.00480 -0.00167 120 4XZ 0.00078 -0.00520 0.00175 -0.01447 -0.00616 121 4YZ 0.00160 -0.00434 -0.00544 0.00056 -0.00203 122 16 H 1S 0.02597 -0.05049 -0.00768 -0.03136 0.00213 123 2S 0.47672 -0.84991 -0.03031 0.30231 0.37443 124 17 C 1S -0.02054 -0.05837 -0.05408 -0.03181 0.02779 125 2S 0.03730 0.07049 0.04934 0.06523 -0.04872 126 2PX 0.00012 -0.02900 0.04618 -0.26754 -0.13031 127 2PY 0.05432 0.33794 -0.04376 -0.05025 0.18893 128 2PZ -0.09996 0.15010 0.11851 -0.00158 -0.23368 129 3S 0.33248 0.97707 1.05082 0.26753 -0.40390 130 3PX 0.16319 -0.22587 0.38340 -1.10025 -0.31076 131 3PY 0.25391 1.34312 0.08598 -0.20810 0.73482 132 3PZ -0.40637 0.54659 0.39208 -0.17103 -0.83843 133 4XX 0.00141 0.00852 -0.01262 -0.01882 0.00287 134 4YY -0.00630 -0.02651 -0.00007 0.00101 -0.00974 135 4ZZ -0.00329 0.01425 0.00442 0.01653 0.00703 136 4XY 0.00141 0.00196 -0.00379 0.00480 -0.00167 137 4XZ -0.00078 0.00520 -0.00175 0.01447 0.00616 138 4YZ 0.00160 -0.00434 -0.00544 0.00056 -0.00203 139 18 H 1S -0.02600 0.05049 0.00768 0.03136 -0.00212 140 2S -0.47671 0.84992 0.03030 -0.30232 -0.37443 141 19 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 142 2S 0.00003 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 144 2PY -0.04541 -0.00409 0.08641 0.14424 0.02398 145 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 146 3S 0.00032 0.00000 0.00001 -0.00001 0.00000 147 3PX 0.00012 -0.00001 0.00000 0.00000 0.00000 148 3PY -0.29194 -0.61155 0.23654 0.76201 -0.28883 149 3PZ -0.00019 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00408 0.00550 0.00030 -0.00406 -0.00372 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ -0.00523 -0.00671 0.01463 0.00978 -0.00297 156 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 0.00002 0.00000 0.00000 0.00001 158 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 159 2S -0.00009 -0.00001 0.00000 0.00001 0.00000 160 22 O 1S 0.00116 0.02504 0.00391 0.01932 -0.00454 161 2S -0.00753 -0.01232 -0.02878 -0.03432 -0.00740 162 2PX 0.04956 0.02377 -0.12773 -0.22807 0.05517 163 2PY -0.03380 -0.09693 0.02721 0.01703 -0.01064 164 2PZ -0.02760 -0.02766 0.00045 0.16483 -0.01130 165 3S 0.01678 -0.50898 0.04157 -0.27103 0.08902 166 3PX 0.15643 0.02107 -0.18718 -0.49683 0.21260 167 3PY -0.06463 -0.27318 0.02829 0.06389 -0.08452 168 3PZ -0.04525 -0.11843 0.00179 0.34740 0.00396 169 4XX 0.00362 0.01562 0.00117 0.00485 -0.01055 170 4YY -0.00497 0.00151 -0.00706 0.00521 -0.00900 171 4ZZ 0.00027 0.01862 -0.01092 0.00408 0.00150 172 4XY 0.00510 0.01747 -0.00451 -0.00596 0.00821 173 4XZ -0.00396 0.00472 0.00562 0.00013 0.00073 174 4YZ -0.00412 -0.01051 -0.00382 0.00505 -0.01112 175 23 O 1S -0.00114 -0.02504 -0.00391 -0.01932 0.00454 176 2S 0.00751 0.01232 0.02878 0.03432 0.00740 177 2PX -0.04949 -0.02377 0.12773 0.22806 -0.05517 178 2PY -0.03370 -0.09693 0.02721 0.01702 -0.01064 179 2PZ 0.02760 0.02766 -0.00046 -0.16483 0.01130 180 3S -0.01705 0.50898 -0.04157 0.27103 -0.08904 181 3PX -0.15629 -0.02107 0.18718 0.49681 -0.21261 182 3PY -0.06441 -0.27318 0.02830 0.06388 -0.08451 183 3PZ 0.04522 0.11843 -0.00179 -0.34740 -0.00396 184 4XX -0.00361 -0.01562 -0.00117 -0.00485 0.01055 185 4YY 0.00498 -0.00151 0.00706 -0.00521 0.00900 186 4ZZ -0.00026 -0.01862 0.01092 -0.00408 -0.00150 187 4XY 0.00510 0.01747 -0.00451 -0.00596 0.00821 188 4XZ 0.00397 -0.00473 -0.00562 -0.00013 -0.00073 189 4YZ -0.00412 -0.01051 -0.00382 0.00505 -0.01112 66 67 68 69 70 V V V V V Eigenvalues -- 0.41231 0.41458 0.48269 0.50701 0.52716 1 1 C 1S -0.01508 -0.03223 -0.00114 0.00018 -0.00348 2 2S -0.00360 -0.00413 -0.02646 -0.07678 -0.02846 3 2PX -0.06910 0.04477 0.05537 0.02488 -0.04544 4 2PY -0.07521 0.09951 0.10188 -0.17489 -0.10138 5 2PZ -0.00378 -0.04816 -0.17084 0.00161 -0.19854 6 3S 0.53945 1.04922 0.06709 0.19245 0.08758 7 3PX -0.75673 -0.60006 -0.07163 -0.06722 0.03145 8 3PY -0.31587 0.72972 -0.12289 0.21819 0.13372 9 3PZ 0.03301 0.27740 0.26156 0.05002 0.25999 10 4XX -0.01645 -0.00829 -0.02506 0.02838 -0.03641 11 4YY 0.00247 -0.00486 0.01394 -0.04328 -0.02235 12 4ZZ 0.01477 0.01505 0.00672 0.00127 0.05183 13 4XY -0.00516 0.00515 -0.00006 0.00657 0.03690 14 4XZ 0.00315 0.01368 0.00374 -0.00290 -0.04165 15 4YZ -0.00070 0.00057 0.02671 -0.01113 0.03828 16 2 C 1S 0.01172 0.08795 0.00494 0.00737 0.00111 17 2S 0.00565 -0.04536 0.02057 -0.03364 -0.00876 18 2PX -0.08856 0.05679 -0.06785 0.13323 0.02626 19 2PY 0.01619 -0.12403 0.00141 0.04194 0.00518 20 2PZ 0.28759 0.00001 0.17289 -0.15966 -0.19305 21 3S -0.30219 -2.40825 -0.16557 -0.08195 -0.05519 22 3PX -0.26217 0.34728 0.06679 -0.22870 -0.17068 23 3PY -0.37236 -1.60485 -0.18502 -0.22608 -0.08167 24 3PZ 1.31773 -0.55581 -0.32688 0.30269 -0.00287 25 4XX 0.00309 -0.00157 -0.03552 -0.00041 0.02270 26 4YY 0.00813 0.00232 0.02117 0.00369 -0.00237 27 4ZZ -0.01487 -0.00324 0.01502 -0.00542 -0.02030 28 4XY -0.00100 -0.01129 -0.00489 0.01055 -0.00913 29 4XZ 0.00404 0.00494 -0.00795 -0.00267 0.01750 30 4YZ 0.00045 0.02324 0.03996 -0.00624 -0.02270 31 3 C 1S -0.01172 -0.08795 0.00493 0.00737 0.00111 32 2S -0.00565 0.04536 0.02057 -0.03364 -0.00876 33 2PX 0.08856 -0.05679 -0.06785 0.13323 0.02627 34 2PY 0.01618 -0.12403 -0.00141 -0.04194 -0.00518 35 2PZ -0.28759 -0.00001 0.17289 -0.15965 -0.19305 36 3S 0.30219 2.40825 -0.16556 -0.08195 -0.05520 37 3PX 0.26217 -0.34730 0.06678 -0.22869 -0.17069 38 3PY -0.37239 -1.60484 0.18500 0.22609 0.08168 39 3PZ -1.31772 0.55584 -0.32687 0.30269 -0.00287 40 4XX -0.00310 0.00157 -0.03552 -0.00041 0.02270 41 4YY -0.00813 -0.00232 0.02117 0.00369 -0.00237 42 4ZZ 0.01487 0.00324 0.01502 -0.00542 -0.02030 43 4XY -0.00100 -0.01129 0.00489 -0.01055 0.00913 44 4XZ -0.00404 -0.00494 -0.00795 -0.00267 0.01750 45 4YZ 0.00045 0.02324 -0.03996 0.00624 0.02270 46 4 C 1S 0.01508 0.03223 -0.00114 0.00018 -0.00348 47 2S 0.00360 0.00413 -0.02646 -0.07678 -0.02846 48 2PX 0.06910 -0.04477 0.05536 0.02489 -0.04544 49 2PY -0.07521 0.09951 -0.10187 0.17489 0.10138 50 2PZ 0.00378 0.04815 -0.17083 0.00160 -0.19854 51 3S -0.53944 -1.04922 0.06710 0.19245 0.08759 52 3PX 0.75672 0.60007 -0.07163 -0.06723 0.03144 53 3PY -0.31587 0.72971 0.12290 -0.21819 -0.13373 54 3PZ -0.03300 -0.27741 0.26156 0.05002 0.26000 55 4XX 0.01645 0.00829 -0.02506 0.02838 -0.03641 56 4YY -0.00247 0.00486 0.01394 -0.04328 -0.02235 57 4ZZ -0.01477 -0.01505 0.00672 0.00127 0.05183 58 4XY -0.00516 0.00515 0.00006 -0.00657 -0.03690 59 4XZ -0.00315 -0.01368 0.00374 -0.00290 -0.04165 60 4YZ -0.00070 0.00057 -0.02671 0.01113 -0.03828 61 5 H 1S -0.00317 0.03104 -0.05283 0.04303 -0.25528 62 2S 0.19645 0.15370 0.01109 -0.05553 0.12868 63 6 H 1S 0.04256 0.02676 0.07675 -0.01245 0.25356 64 2S -0.20185 -0.00031 -0.01976 0.04302 -0.11434 65 7 H 1S 0.00317 -0.03104 -0.05283 0.04303 -0.25529 66 2S -0.19645 -0.15369 0.01109 -0.05553 0.12868 67 8 H 1S -0.04255 -0.02676 0.07675 -0.01245 0.25357 68 2S 0.20184 0.00031 -0.01976 0.04302 -0.11433 69 9 C 1S -0.02345 -0.09247 -0.00660 -0.00801 -0.00274 70 2S -0.02500 0.01722 -0.23101 -0.25144 -0.25801 71 2PX -0.02597 -0.03486 -0.04959 0.24543 -0.29750 72 2PY 0.19276 0.08935 -0.37808 -0.06464 0.07893 73 2PZ 0.12269 -0.18317 -0.16632 0.01942 0.08522 74 3S 1.78225 3.49897 0.18422 0.19216 0.44601 75 3PX -0.01704 0.06423 0.04626 -0.17310 0.25320 76 3PY 2.33327 1.78761 0.61126 0.13258 -0.20202 77 3PZ 0.65674 -1.80591 0.17756 -0.00204 -0.13734 78 4XX -0.00759 0.00800 0.01225 0.01960 0.01590 79 4YY -0.01245 -0.01406 -0.06691 -0.03723 -0.02379 80 4ZZ 0.02198 0.00155 0.02442 -0.04205 -0.05152 81 4XY 0.00112 -0.00093 -0.00475 0.01621 -0.01884 82 4XZ -0.00212 -0.00227 0.00397 -0.00018 -0.00341 83 4YZ 0.00126 0.00870 0.01209 -0.00251 -0.00375 84 10 H 1S 0.04935 -0.07602 -0.06563 -0.11017 -0.08059 85 2S 0.17271 1.07089 0.04060 0.01099 -0.03063 86 11 C 1S 0.02345 0.09247 -0.00660 -0.00801 -0.00274 87 2S 0.02500 -0.01722 -0.23101 -0.25144 -0.25801 88 2PX 0.02597 0.03486 -0.04958 0.24542 -0.29749 89 2PY 0.19276 0.08935 0.37808 0.06464 -0.07893 90 2PZ -0.12270 0.18317 -0.16633 0.01942 0.08522 91 3S -1.78226 -3.49896 0.18420 0.19216 0.44604 92 3PX 0.01705 -0.06422 0.04625 -0.17311 0.25319 93 3PY 2.33325 1.78766 -0.61125 -0.13259 0.20200 94 3PZ -0.65680 1.80585 0.17760 -0.00203 -0.13735 95 4XX 0.00759 -0.00800 0.01225 0.01960 0.01590 96 4YY 0.01245 0.01406 -0.06691 -0.03723 -0.02379 97 4ZZ -0.02198 -0.00155 0.02442 -0.04205 -0.05152 98 4XY 0.00112 -0.00093 0.00475 -0.01621 0.01884 99 4XZ 0.00212 0.00227 0.00397 -0.00018 -0.00341 100 4YZ 0.00126 0.00870 -0.01209 0.00251 0.00375 101 12 H 1S -0.04935 0.07602 -0.06563 -0.11017 -0.08059 102 2S -0.17271 -1.07088 0.04059 0.01099 -0.03062 103 13 H 1S -0.05922 -0.03784 0.07119 0.04278 -0.01753 104 2S 0.09820 0.43544 -0.12138 -0.08431 -0.04437 105 14 H 1S 0.05922 0.03784 0.07119 0.04278 -0.01753 106 2S -0.09820 -0.43544 -0.12139 -0.08431 -0.04436 107 15 C 1S -0.02985 0.06767 0.00766 0.01323 0.01181 108 2S 0.08062 -0.10806 -0.06482 -0.03693 -0.06438 109 2PX -0.25733 0.11857 -0.01811 -0.09940 0.33897 110 2PY -0.05583 0.04740 -0.15063 0.11028 -0.01747 111 2PZ 0.05104 -0.13245 -0.18951 -0.00814 -0.02768 112 3S 0.09631 -1.46059 0.13619 -0.00944 -0.04263 113 3PX -1.07183 -0.43063 0.02977 0.31877 -0.43369 114 3PY -0.24515 0.46533 0.17493 -0.06944 -0.09032 115 3PZ 0.15745 -0.69021 0.33133 -0.23858 0.02361 116 4XX 0.00755 0.00824 -0.00382 0.01102 0.02093 117 4YY -0.00319 0.00218 0.01088 -0.03691 -0.01633 118 4ZZ -0.00520 -0.01034 -0.00270 0.03262 0.00925 119 4XY 0.00561 -0.00707 -0.00644 0.01044 -0.02507 120 4XZ 0.00761 0.00511 -0.01066 -0.00741 0.00865 121 4YZ -0.00162 0.00377 -0.02105 -0.01368 0.01348 122 16 H 1S -0.03838 0.01998 0.06500 0.04023 0.03196 123 2S 0.12076 -0.11603 0.04842 -0.23200 0.09485 124 17 C 1S 0.02985 -0.06767 0.00766 0.01323 0.01181 125 2S -0.08062 0.10806 -0.06482 -0.03694 -0.06438 126 2PX 0.25733 -0.11857 -0.01811 -0.09940 0.33896 127 2PY -0.05584 0.04740 0.15062 -0.11027 0.01747 128 2PZ -0.05104 0.13245 -0.18950 -0.00814 -0.02767 129 3S -0.09630 1.46057 0.13619 -0.00943 -0.04263 130 3PX 1.07184 0.43062 0.02977 0.31877 -0.43368 131 3PY -0.24516 0.46535 -0.17492 0.06944 0.09032 132 3PZ -0.15744 0.69020 0.33133 -0.23857 0.02360 133 4XX -0.00755 -0.00824 -0.00382 0.01102 0.02093 134 4YY 0.00319 -0.00218 0.01088 -0.03691 -0.01633 135 4ZZ 0.00520 0.01034 -0.00270 0.03262 0.00925 136 4XY 0.00561 -0.00707 0.00644 -0.01044 0.02507 137 4XZ -0.00761 -0.00511 -0.01066 -0.00741 0.00865 138 4YZ -0.00162 0.00377 0.02105 0.01369 -0.01348 139 18 H 1S 0.03838 -0.01998 0.06500 0.04023 0.03196 140 2S -0.12076 0.11603 0.04842 -0.23200 0.09485 141 19 C 1S 0.00000 0.00000 0.00295 0.01058 0.01176 142 2S 0.00000 0.00000 0.04393 -0.38015 -0.04985 143 2PX 0.00000 0.00000 -0.10998 -0.56418 -0.04956 144 2PY -0.17313 0.20420 0.00000 0.00000 -0.00001 145 2PZ 0.00000 0.00000 -0.07586 0.33982 0.07299 146 3S 0.00001 0.00000 -0.11200 0.93325 0.06928 147 3PX 0.00000 0.00000 0.12669 1.26215 -0.07371 148 3PY -0.14620 -0.13338 0.00001 0.00000 0.00002 149 3PZ 0.00000 0.00000 0.34829 -0.50884 -0.05734 150 4XX 0.00000 0.00000 0.02970 -0.00171 0.00665 151 4YY 0.00000 0.00000 -0.00642 0.04647 0.00166 152 4ZZ 0.00000 0.00000 -0.01960 -0.02702 0.00871 153 4XY 0.00743 -0.00090 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00239 0.01924 -0.02079 155 4YZ -0.00694 0.01155 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.09108 -0.03172 -0.01201 157 2S 0.00000 0.00000 -0.14955 -0.15588 0.03271 158 21 H 1S 0.00000 0.00000 0.09150 0.14640 0.00047 159 2S 0.00000 0.00000 0.03356 0.24072 -0.09239 160 22 O 1S -0.02364 0.01309 -0.00779 -0.00047 -0.00458 161 2S 0.02923 -0.02376 0.08492 0.08737 0.08776 162 2PX 0.13193 -0.13242 0.02684 -0.10418 0.09196 163 2PY -0.00344 -0.01587 0.00247 0.15466 0.08487 164 2PZ -0.11366 0.02160 -0.03934 -0.03459 -0.00037 165 3S 0.47042 -0.17983 -0.08888 -0.43556 -0.27899 166 3PX 0.31567 -0.16966 -0.09554 0.03658 -0.03595 167 3PY 0.06646 -0.05847 0.07769 -0.25507 -0.08810 168 3PZ -0.19281 -0.04520 -0.06374 -0.04259 0.03585 169 4XX -0.00670 0.01854 0.00436 0.05001 -0.00999 170 4YY -0.00079 -0.00625 0.03324 -0.05613 0.01397 171 4ZZ -0.01141 -0.00201 0.01930 0.04783 0.03437 172 4XY -0.01292 0.01911 0.00186 0.02598 -0.01193 173 4XZ 0.00102 0.00121 -0.00608 0.02059 0.02753 174 4YZ 0.00740 -0.01246 0.00832 -0.02269 -0.00297 175 23 O 1S 0.02364 -0.01309 -0.00779 -0.00047 -0.00458 176 2S -0.02922 0.02376 0.08492 0.08736 0.08776 177 2PX -0.13193 0.13242 0.02684 -0.10418 0.09196 178 2PY -0.00344 -0.01588 -0.00247 -0.15466 -0.08488 179 2PZ 0.11366 -0.02160 -0.03934 -0.03459 -0.00037 180 3S -0.47042 0.17984 -0.08889 -0.43556 -0.27901 181 3PX -0.31566 0.16966 -0.09554 0.03659 -0.03594 182 3PY 0.06647 -0.05847 -0.07769 0.25507 0.08810 183 3PZ 0.19281 0.04520 -0.06374 -0.04259 0.03585 184 4XX 0.00670 -0.01854 0.00436 0.05001 -0.00999 185 4YY 0.00079 0.00625 0.03324 -0.05613 0.01397 186 4ZZ 0.01141 0.00201 0.01931 0.04783 0.03437 187 4XY -0.01292 0.01911 -0.00186 -0.02598 0.01193 188 4XZ -0.00102 -0.00121 -0.00607 0.02059 0.02753 189 4YZ 0.00740 -0.01246 -0.00832 0.02269 0.00297 71 72 73 74 75 V V V V V Eigenvalues -- 0.53560 0.54080 0.55994 0.56469 0.58144 1 1 C 1S -0.00553 -0.00891 0.00253 -0.01026 -0.00363 2 2S -0.00261 0.05524 0.07146 0.12224 0.00093 3 2PX -0.11046 0.01241 -0.19254 -0.32623 0.04306 4 2PY -0.43632 0.04487 0.21851 -0.07602 0.03181 5 2PZ 0.02064 0.02892 0.07343 0.13001 0.04045 6 3S -0.12187 -0.04086 -0.10384 -0.23098 0.21677 7 3PX 0.10088 -0.09379 0.30757 0.47362 -0.08834 8 3PY 0.61823 0.04306 -0.35430 0.04105 -0.01656 9 3PZ 0.03071 -0.00878 -0.14018 -0.13704 -0.04147 10 4XX 0.03764 0.00028 -0.01364 0.00139 0.02708 11 4YY -0.07692 -0.00259 0.05282 0.01184 0.00538 12 4ZZ 0.02853 0.00537 -0.02325 -0.00927 -0.02401 13 4XY 0.00222 0.00040 -0.01621 0.00424 0.04807 14 4XZ -0.00241 0.01472 -0.02133 -0.01325 -0.00631 15 4YZ 0.00252 0.00011 0.01525 0.00730 -0.03587 16 2 C 1S 0.01190 0.01526 -0.01564 0.00391 -0.01453 17 2S -0.00063 -0.00416 0.01197 -0.13842 0.17330 18 2PX 0.14665 -0.09397 -0.15008 0.18631 0.01555 19 2PY 0.00039 -0.03710 -0.10637 -0.13829 0.23412 20 2PZ -0.00817 -0.00552 -0.07084 0.27131 -0.15099 21 3S -0.24693 -0.36285 0.08242 0.67147 -0.39284 22 3PX -0.17574 0.15244 0.25349 -0.33222 -0.02458 23 3PY -0.24669 -0.16720 0.38626 0.57430 -0.36794 24 3PZ -0.06842 -0.21179 -0.02845 -0.41913 0.30406 25 4XX 0.00280 -0.00586 0.00712 0.01884 0.02746 26 4YY 0.02971 0.00837 0.01201 -0.04067 -0.07238 27 4ZZ -0.02212 0.00423 -0.02979 0.01614 0.05850 28 4XY 0.03775 -0.01498 -0.00311 0.03297 0.00769 29 4XZ -0.03475 -0.01279 -0.01808 -0.02288 -0.01615 30 4YZ -0.00778 0.00051 -0.01633 0.00139 -0.00207 31 3 C 1S 0.01190 -0.01526 -0.01564 0.00391 -0.01453 32 2S -0.00063 0.00416 0.01197 -0.13842 0.17330 33 2PX 0.14665 0.09396 -0.15009 0.18631 0.01555 34 2PY -0.00039 -0.03709 0.10637 0.13830 -0.23413 35 2PZ -0.00816 0.00552 -0.07084 0.27130 -0.15097 36 3S -0.24695 0.36284 0.08242 0.67146 -0.39282 37 3PX -0.17574 -0.15243 0.25349 -0.33222 -0.02458 38 3PY 0.24670 -0.16719 -0.38626 -0.57430 0.36793 39 3PZ -0.06844 0.21179 -0.02845 -0.41913 0.30405 40 4XX 0.00280 0.00586 0.00712 0.01884 0.02746 41 4YY 0.02971 -0.00837 0.01201 -0.04067 -0.07238 42 4ZZ -0.02212 -0.00423 -0.02979 0.01614 0.05850 43 4XY -0.03775 -0.01499 0.00311 -0.03297 -0.00769 44 4XZ -0.03475 0.01278 -0.01808 -0.02288 -0.01615 45 4YZ 0.00778 0.00051 0.01633 -0.00139 0.00207 46 4 C 1S -0.00553 0.00891 0.00253 -0.01026 -0.00363 47 2S -0.00261 -0.05524 0.07147 0.12224 0.00094 48 2PX -0.11046 -0.01242 -0.19255 -0.32623 0.04306 49 2PY 0.43632 0.04490 -0.21851 0.07602 -0.03182 50 2PZ 0.02064 -0.02891 0.07343 0.13000 0.04046 51 3S -0.12187 0.04084 -0.10385 -0.23097 0.21674 52 3PX 0.10086 0.09381 0.30759 0.47363 -0.08831 53 3PY -0.61823 0.04301 0.35430 -0.04107 0.01660 54 3PZ 0.03072 0.00876 -0.14017 -0.13702 -0.04149 55 4XX 0.03764 -0.00027 -0.01364 0.00139 0.02708 56 4YY -0.07692 0.00258 0.05282 0.01184 0.00538 57 4ZZ 0.02853 -0.00537 -0.02325 -0.00927 -0.02401 58 4XY -0.00223 0.00041 0.01621 -0.00424 -0.04807 59 4XZ -0.00241 -0.01472 -0.02132 -0.01325 -0.00631 60 4YZ -0.00252 0.00011 -0.01525 -0.00730 0.03587 61 5 H 1S 0.06663 0.02100 -0.08441 -0.05494 -0.05802 62 2S -0.03003 -0.00318 -0.00666 0.00122 -0.01551 63 6 H 1S 0.06041 -0.00509 -0.01468 -0.05283 -0.16469 64 2S 0.00562 0.00660 -0.01983 -0.01701 0.07336 65 7 H 1S 0.06664 -0.02099 -0.08440 -0.05494 -0.05801 66 2S -0.03003 0.00317 -0.00667 0.00123 -0.01553 67 8 H 1S 0.06041 0.00509 -0.01468 -0.05283 -0.16470 68 2S 0.00562 -0.00660 -0.01982 -0.01701 0.07336 69 9 C 1S 0.00049 -0.00193 0.00680 0.00246 -0.00816 70 2S -0.06442 0.05892 -0.05596 0.16824 -0.12608 71 2PX -0.03572 -0.18126 0.32223 0.06604 -0.01175 72 2PY -0.00072 -0.08312 0.13039 0.02398 0.05627 73 2PZ 0.06609 -0.06217 0.16069 -0.09652 -0.11578 74 3S 0.19121 0.05202 0.11012 -0.18741 0.21311 75 3PX 0.09278 0.24368 -0.25845 0.00605 0.02737 76 3PY -0.01853 -0.02499 -0.27616 -0.10135 -0.08519 77 3PZ -0.17474 -0.33608 -0.13202 0.20881 0.21881 78 4XX -0.00199 -0.00347 -0.00465 -0.00687 0.02007 79 4YY -0.00716 0.02115 0.00607 0.02542 -0.00808 80 4ZZ 0.00423 0.00576 -0.01534 0.00790 -0.04930 81 4XY 0.01084 0.00718 0.02259 0.01273 -0.00325 82 4XZ 0.00154 0.00792 0.02619 -0.00309 0.01448 83 4YZ -0.01526 0.00029 -0.00790 0.02143 0.07122 84 10 H 1S 0.05694 0.02854 0.05988 -0.00061 -0.38050 85 2S -0.00640 0.15996 -0.06490 -0.02536 0.09823 86 11 C 1S 0.00049 0.00193 0.00680 0.00245 -0.00816 87 2S -0.06442 -0.05891 -0.05596 0.16824 -0.12608 88 2PX -0.03573 0.18128 0.32222 0.06604 -0.01175 89 2PY 0.00073 -0.08312 -0.13039 -0.02399 -0.05626 90 2PZ 0.06608 0.06218 0.16068 -0.09652 -0.11577 91 3S 0.19120 -0.05201 0.11011 -0.18738 0.21305 92 3PX 0.09280 -0.24369 -0.25843 0.00605 0.02737 93 3PY 0.01854 -0.02496 0.27617 0.10135 0.08521 94 3PZ -0.17476 0.33606 -0.13202 0.20879 0.21883 95 4XX -0.00199 0.00347 -0.00465 -0.00687 0.02007 96 4YY -0.00716 -0.02115 0.00607 0.02542 -0.00808 97 4ZZ 0.00423 -0.00576 -0.01535 0.00790 -0.04929 98 4XY -0.01084 0.00718 -0.02259 -0.01273 0.00325 99 4XZ 0.00154 -0.00791 0.02619 -0.00309 0.01448 100 4YZ 0.01526 0.00029 0.00790 -0.02143 -0.07122 101 12 H 1S 0.05694 -0.02853 0.05988 -0.00061 -0.38049 102 2S -0.00639 -0.15997 -0.06489 -0.02535 0.09821 103 13 H 1S 0.12815 -0.03158 0.00665 -0.09207 -0.32696 104 2S -0.14797 0.06056 0.06678 0.26610 0.13010 105 14 H 1S 0.12815 0.03159 0.00665 -0.09207 -0.32696 106 2S -0.14796 -0.06056 0.06678 0.26610 0.13009 107 15 C 1S -0.00471 0.03070 0.02066 0.00718 0.00140 108 2S -0.05240 -0.09406 -0.12305 0.03836 -0.06847 109 2PX -0.17650 0.09940 0.14672 0.23713 -0.06726 110 2PY -0.11390 0.14301 -0.07215 -0.31678 -0.15575 111 2PZ -0.09607 -0.05908 -0.21429 0.01039 -0.08063 112 3S 0.08068 -0.40185 0.08491 -0.23262 0.27122 113 3PX 0.27977 0.09453 -0.21477 -0.31835 0.19274 114 3PY 0.09828 0.13559 0.04638 0.47993 0.13510 115 3PZ 0.22605 -0.17159 0.19942 -0.18779 0.13962 116 4XX -0.03341 0.00043 -0.01100 -0.02075 0.01408 117 4YY 0.01897 0.00701 -0.02277 0.06238 0.01544 118 4ZZ -0.00966 -0.00250 0.04263 -0.02462 -0.03444 119 4XY -0.01165 0.01691 -0.00971 -0.02914 0.03957 120 4XZ -0.00594 -0.01475 0.01203 -0.04534 0.00933 121 4YZ -0.02768 -0.00580 -0.02415 -0.01004 0.03828 122 16 H 1S 0.08228 0.03698 0.21057 -0.01922 -0.13619 123 2S 0.05704 -0.10200 -0.05996 -0.11183 0.14475 124 17 C 1S -0.00471 -0.03070 0.02066 0.00718 0.00140 125 2S -0.05241 0.09406 -0.12305 0.03837 -0.06847 126 2PX -0.17649 -0.09942 0.14673 0.23712 -0.06723 127 2PY 0.11388 0.14301 0.07214 0.31678 0.15576 128 2PZ -0.09608 0.05907 -0.21429 0.01039 -0.08064 129 3S 0.08067 0.40186 0.08490 -0.23266 0.27126 130 3PX 0.27977 -0.09451 -0.21479 -0.31832 0.19265 131 3PY -0.09828 0.13559 -0.04639 -0.47995 -0.13511 132 3PZ 0.22605 0.17161 0.19941 -0.18780 0.13965 133 4XX -0.03341 -0.00044 -0.01100 -0.02075 0.01409 134 4YY 0.01897 -0.00701 -0.02277 0.06238 0.01543 135 4ZZ -0.00966 0.00250 0.04263 -0.02462 -0.03444 136 4XY 0.01164 0.01691 0.00971 0.02914 -0.03957 137 4XZ -0.00594 0.01475 0.01203 -0.04535 0.00933 138 4YZ 0.02768 -0.00580 0.02415 0.01003 -0.03829 139 18 H 1S 0.08228 -0.03697 0.21057 -0.01922 -0.13619 140 2S 0.05704 0.10200 -0.05997 -0.11184 0.14475 141 19 C 1S -0.01005 0.00000 0.00256 0.01806 -0.01117 142 2S 0.19157 0.00001 0.04328 -0.12678 0.13908 143 2PX 0.18091 0.00001 -0.09217 -0.12866 0.06427 144 2PY 0.00003 -0.87831 0.00001 0.00000 -0.00001 145 2PZ -0.39846 -0.00002 -0.26667 0.23822 -0.12322 146 3S -0.47121 -0.00003 -0.13345 0.10316 -0.25978 147 3PX -0.41133 -0.00002 -0.00765 0.21609 -0.16162 148 3PY -0.00005 1.43348 -0.00001 0.00000 0.00002 149 3PZ 0.91465 0.00005 0.83720 -0.45718 0.55899 150 4XX 0.01721 0.00000 0.05731 -0.02298 0.02337 151 4YY -0.02821 0.00000 -0.03285 0.02712 -0.00596 152 4ZZ -0.01590 0.00000 -0.03347 0.02167 -0.02448 153 4XY 0.00000 0.06646 0.00000 0.00000 0.00000 154 4XZ -0.00630 0.00000 0.00075 -0.01625 -0.01638 155 4YZ 0.00000 -0.05637 0.00000 0.00000 0.00000 156 20 H 1S -0.12824 -0.00001 -0.20604 0.12061 -0.19290 157 2S -0.21820 -0.00001 -0.32004 0.11260 -0.18147 158 21 H 1S -0.01080 0.00000 0.15604 -0.03050 0.02869 159 2S 0.03829 0.00000 -0.03074 0.08176 0.03736 160 22 O 1S -0.00461 0.00895 -0.01414 -0.00706 -0.00491 161 2S -0.10625 -0.07243 0.04461 0.08382 -0.08811 162 2PX -0.06105 0.02697 0.02187 0.04247 -0.04130 163 2PY -0.06484 -0.25964 -0.01814 0.18623 0.00790 164 2PZ -0.10928 -0.00436 -0.14524 0.02954 -0.09251 165 3S 0.56731 0.41899 0.09385 -0.31152 0.35350 166 3PX -0.01243 -0.23811 -0.05464 0.00406 -0.00975 167 3PY 0.24272 0.08713 0.10915 -0.04285 0.12611 168 3PZ -0.07832 0.14306 -0.02957 0.04392 -0.01066 169 4XX -0.02806 0.00683 -0.02615 -0.00074 -0.04509 170 4YY 0.01493 0.01586 0.02328 -0.00073 -0.00066 171 4ZZ -0.05663 -0.01033 0.01083 0.01837 -0.03836 172 4XY -0.01109 -0.05095 -0.00268 -0.00716 -0.00520 173 4XZ -0.02044 -0.04869 0.01348 0.02910 -0.01143 174 4YZ 0.01705 0.05130 0.01390 -0.00569 0.00331 175 23 O 1S -0.00461 -0.00895 -0.01414 -0.00706 -0.00491 176 2S -0.10626 0.07242 0.04460 0.08382 -0.08812 177 2PX -0.06105 -0.02698 0.02187 0.04247 -0.04130 178 2PY 0.06486 -0.25963 0.01815 -0.18623 -0.00790 179 2PZ -0.10927 0.00435 -0.14524 0.02954 -0.09251 180 3S 0.56734 -0.41893 0.09386 -0.31154 0.35354 181 3PX -0.01245 0.23811 -0.05464 0.00406 -0.00973 182 3PY -0.24273 0.08711 -0.10915 0.04285 -0.12612 183 3PZ -0.07831 -0.14307 -0.02956 0.04392 -0.01067 184 4XX -0.02806 -0.00683 -0.02615 -0.00074 -0.04509 185 4YY 0.01493 -0.01585 0.02328 -0.00073 -0.00066 186 4ZZ -0.05663 0.01032 0.01083 0.01837 -0.03836 187 4XY 0.01110 -0.05094 0.00269 0.00716 0.00520 188 4XZ -0.02044 0.04868 0.01348 0.02910 -0.01143 189 4YZ -0.01706 0.05130 -0.01390 0.00569 -0.00331 76 77 78 79 80 V V V V V Eigenvalues -- 0.59631 0.60763 0.61680 0.63709 0.63901 1 1 C 1S -0.00843 -0.00021 -0.01614 -0.00288 0.03704 2 2S 0.19173 0.11479 0.09001 0.05305 -0.36390 3 2PX -0.00015 -0.18122 -0.31257 -0.18689 0.32961 4 2PY 0.20439 0.06708 -0.07845 0.00389 -0.41517 5 2PZ 0.01450 0.10884 0.21987 0.09532 -0.17809 6 3S -0.59635 -0.49184 -0.00515 0.06260 1.35800 7 3PX 0.21260 0.51716 0.48738 0.47996 -1.12413 8 3PY -0.54301 -0.46206 -0.07104 -0.13574 0.96194 9 3PZ -0.10522 -0.35346 -0.36589 -0.19848 0.57368 10 4XX 0.02507 0.02941 0.00151 0.01442 0.00420 11 4YY -0.01891 -0.00678 0.02391 0.02247 0.03321 12 4ZZ 0.01279 -0.01665 -0.02375 -0.01221 -0.02279 13 4XY -0.00851 -0.00378 -0.01958 -0.00365 0.00476 14 4XZ 0.01808 0.01568 -0.00272 -0.01163 0.00345 15 4YZ 0.00408 0.00078 -0.00179 0.00843 -0.00306 16 2 C 1S -0.00606 -0.00335 0.03958 -0.00953 -0.02132 17 2S 0.10426 -0.06624 -0.32663 0.09445 0.25893 18 2PX -0.32341 0.15957 -0.07049 -0.23789 0.16440 19 2PY 0.12107 -0.04461 -0.18317 0.07761 0.28598 20 2PZ -0.00727 0.42274 -0.20827 0.01190 -0.00473 21 3S -0.36726 0.51514 1.10328 -0.39626 -1.05534 22 3PX 0.51484 -0.30842 -0.00916 0.33395 -0.45319 23 3PY -0.24261 0.44061 0.37622 -0.14587 -0.76218 24 3PZ 0.22318 -0.29307 0.40651 -0.03691 0.51361 25 4XX -0.00673 -0.00169 0.02195 0.01236 -0.02540 26 4YY 0.00735 -0.00663 -0.02336 -0.00120 0.01336 27 4ZZ 0.00247 0.01330 0.01778 -0.01595 0.00333 28 4XY 0.01158 0.02522 -0.01217 0.00373 -0.01771 29 4XZ -0.02438 -0.01625 -0.02163 -0.05856 0.00974 30 4YZ 0.01208 -0.00968 0.00267 -0.00534 0.02005 31 3 C 1S 0.00606 0.00335 0.03958 -0.00952 0.02132 32 2S -0.10425 0.06624 -0.32663 0.09444 -0.25893 33 2PX 0.32340 -0.15957 -0.07048 -0.23791 -0.16439 34 2PY 0.12106 -0.04462 0.18316 -0.07760 0.28598 35 2PZ 0.00726 -0.42276 -0.20827 0.01191 0.00471 36 3S 0.36723 -0.51516 1.10328 -0.39624 1.05537 37 3PX -0.51482 0.30842 -0.00918 0.33398 0.45316 38 3PY -0.24260 0.44063 -0.37621 0.14585 -0.76219 39 3PZ -0.22316 0.29311 0.40653 -0.03695 -0.51357 40 4XX 0.00673 0.00169 0.02195 0.01236 0.02540 41 4YY -0.00736 0.00663 -0.02336 -0.00120 -0.01336 42 4ZZ -0.00247 -0.01330 0.01778 -0.01595 -0.00333 43 4XY 0.01158 0.02522 0.01217 -0.00373 -0.01771 44 4XZ 0.02438 0.01624 -0.02163 -0.05856 -0.00973 45 4YZ 0.01208 -0.00968 -0.00267 0.00534 0.02005 46 4 C 1S 0.00843 0.00021 -0.01614 -0.00288 -0.03703 47 2S -0.19172 -0.11479 0.09001 0.05307 0.36390 48 2PX 0.00015 0.18123 -0.31257 -0.18690 -0.32961 49 2PY 0.20438 0.06707 0.07846 -0.00391 -0.41517 50 2PZ -0.01450 -0.10884 0.21986 0.09533 0.17809 51 3S 0.59635 0.49185 -0.00514 0.06253 -1.35799 52 3PX -0.21260 -0.51718 0.48739 0.48000 1.12413 53 3PY -0.54300 -0.46206 0.07103 0.13577 0.96192 54 3PZ 0.10523 0.35346 -0.36587 -0.19850 -0.57367 55 4XX -0.02506 -0.02941 0.00151 0.01442 -0.00420 56 4YY 0.01891 0.00678 0.02391 0.02246 -0.03321 57 4ZZ -0.01279 0.01665 -0.02375 -0.01221 0.02279 58 4XY -0.00851 -0.00378 0.01958 0.00365 0.00476 59 4XZ -0.01808 -0.01568 -0.00272 -0.01163 -0.00345 60 4YZ 0.00408 0.00079 0.00179 -0.00843 -0.00306 61 5 H 1S -0.00952 0.09841 -0.08578 -0.13725 0.18203 62 2S -0.24815 -0.13925 -0.14094 -0.21954 0.24461 63 6 H 1S -0.06395 -0.16621 -0.14195 -0.12021 0.08895 64 2S -0.11377 -0.17483 -0.09233 -0.14005 0.29023 65 7 H 1S 0.00952 -0.09841 -0.08577 -0.13726 -0.18203 66 2S 0.24814 0.13924 -0.14095 -0.21955 -0.24461 67 8 H 1S 0.06394 0.16620 -0.14196 -0.12021 -0.08894 68 2S 0.11377 0.17484 -0.09233 -0.14006 -0.29023 69 9 C 1S 0.01802 0.04022 -0.03009 0.00393 0.02621 70 2S 0.02585 -0.00117 0.03800 -0.04986 -0.04145 71 2PX -0.20068 0.22967 -0.05499 -0.30504 -0.01551 72 2PY -0.04799 -0.26682 -0.25524 0.08490 0.06081 73 2PZ -0.00381 0.03347 -0.28487 0.08827 0.08043 74 3S -0.27285 -0.36869 -0.45418 0.20010 -0.10786 75 3PX 0.24767 -0.25381 0.08456 0.36867 -0.02038 76 3PY -0.07327 0.11019 0.40229 -0.13913 -0.04734 77 3PZ 0.15545 0.02757 0.52002 -0.19027 0.23237 78 4XX -0.01199 -0.04830 0.02819 -0.01546 -0.00956 79 4YY 0.01455 0.07637 -0.01497 0.00309 -0.00945 80 4ZZ 0.02263 0.02381 -0.04708 0.00538 0.03646 81 4XY 0.00821 -0.00680 -0.00465 -0.02169 -0.00150 82 4XZ 0.01751 -0.01502 0.03546 0.05444 -0.01791 83 4YZ -0.00342 0.00915 -0.03025 0.01387 -0.00760 84 10 H 1S 0.04938 0.18344 -0.12833 -0.00386 0.04761 85 2S -0.11312 -0.02083 -0.04993 0.05444 -0.23206 86 11 C 1S -0.01802 -0.04022 -0.03009 0.00393 -0.02621 87 2S -0.02586 0.00116 0.03800 -0.04986 0.04145 88 2PX 0.20069 -0.22968 -0.05498 -0.30505 0.01553 89 2PY -0.04800 -0.26682 0.25523 -0.08489 0.06082 90 2PZ 0.00381 -0.03347 -0.28487 0.08826 -0.08044 91 3S 0.27286 0.36869 -0.45419 0.20010 0.10784 92 3PX -0.24768 0.25382 0.08454 0.36869 0.02036 93 3PY -0.07327 0.11019 -0.40227 0.13913 -0.04737 94 3PZ -0.15544 -0.02754 0.52004 -0.19030 -0.23235 95 4XX 0.01199 0.04830 0.02819 -0.01546 0.00956 96 4YY -0.01455 -0.07637 -0.01497 0.00309 0.00945 97 4ZZ -0.02263 -0.02382 -0.04708 0.00538 -0.03646 98 4XY 0.00821 -0.00680 0.00465 0.02170 -0.00150 99 4XZ -0.01750 0.01502 0.03546 0.05444 0.01790 100 4YZ -0.00342 0.00915 0.03025 -0.01387 -0.00760 101 12 H 1S -0.04939 -0.18346 -0.12833 -0.00386 -0.04762 102 2S 0.11312 0.02082 -0.04994 0.05445 0.23206 103 13 H 1S -0.02593 -0.01734 0.08325 -0.03261 0.00723 104 2S -0.00009 -0.16409 0.14094 -0.01010 0.19628 105 14 H 1S 0.02592 0.01733 0.08325 -0.03261 -0.00723 106 2S 0.00009 0.16409 0.14094 -0.01011 -0.19628 107 15 C 1S -0.01947 0.00743 -0.01639 0.01530 -0.01026 108 2S 0.19607 -0.30603 0.08609 0.04330 -0.06684 109 2PX 0.33351 0.19093 0.11556 -0.32308 0.33879 110 2PY -0.46681 0.10671 0.28284 -0.06737 -0.01780 111 2PZ 0.01079 -0.16839 0.12560 -0.15457 0.01506 112 3S -1.07520 1.46240 -0.36379 -0.06371 0.17185 113 3PX -1.00908 -0.93113 -0.11806 0.73415 -1.00312 114 3PY 1.08219 -0.49501 -0.47503 0.00707 -0.07156 115 3PZ -0.38300 0.68453 -0.19344 0.35136 0.03467 116 4XX 0.02803 0.03833 -0.01929 -0.01970 -0.00755 117 4YY -0.04308 0.00837 -0.02911 -0.00678 -0.00171 118 4ZZ 0.01621 -0.01810 0.02085 0.03477 0.00437 119 4XY -0.00762 -0.00027 -0.01126 0.04168 -0.00168 120 4XZ -0.02711 0.02607 0.00029 -0.00010 -0.01915 121 4YZ -0.00442 0.00754 0.00902 -0.01542 0.00592 122 16 H 1S -0.07928 0.00806 0.02031 0.22619 0.03628 123 2S -0.31357 0.26344 0.05475 0.07508 -0.00353 124 17 C 1S 0.01947 -0.00743 -0.01639 0.01530 0.01026 125 2S -0.19607 0.30603 0.08609 0.04330 0.06684 126 2PX -0.33352 -0.19094 0.11557 -0.32309 -0.33878 127 2PY -0.46681 0.10672 -0.28284 0.06737 -0.01781 128 2PZ -0.01079 0.16838 0.12560 -0.15457 -0.01506 129 3S 1.07522 -1.46238 -0.36374 -0.06374 -0.17187 130 3PX 1.00911 0.93116 -0.11811 0.73420 1.00310 131 3PY 1.08219 -0.49503 0.47504 -0.00707 -0.07155 132 3PZ 0.38300 -0.68450 -0.19342 0.35135 -0.03469 133 4XX -0.02803 -0.03833 -0.01929 -0.01970 0.00755 134 4YY 0.04308 -0.00837 -0.02911 -0.00678 0.00171 135 4ZZ -0.01621 0.01809 0.02085 0.03477 -0.00437 136 4XY -0.00763 -0.00027 0.01126 -0.04168 -0.00168 137 4XZ 0.02711 -0.02607 0.00029 -0.00010 0.01915 138 4YZ -0.00442 0.00754 -0.00902 0.01542 0.00592 139 18 H 1S 0.07928 -0.00806 0.02031 0.22619 -0.03629 140 2S 0.31358 -0.26343 0.05476 0.07507 0.00353 141 19 C 1S 0.00000 0.00000 -0.01171 0.01782 0.00000 142 2S 0.00000 0.00000 0.09676 -0.05477 0.00000 143 2PX 0.00000 0.00000 0.10215 -0.16482 0.00001 144 2PY 0.16110 0.06768 0.00000 0.00000 -0.01471 145 2PZ 0.00000 -0.00001 -0.08474 0.08098 0.00000 146 3S 0.00000 -0.00001 -0.02507 0.00070 0.00000 147 3PX 0.00000 -0.00001 -0.21299 0.62935 -0.00002 148 3PY -0.43035 -0.18999 -0.00001 0.00001 0.03220 149 3PZ 0.00001 0.00002 0.22098 -0.72197 0.00002 150 4XX 0.00000 0.00000 -0.00407 -0.01893 0.00000 151 4YY 0.00000 0.00000 -0.00725 0.00101 0.00000 152 4ZZ 0.00000 0.00000 0.00055 0.04656 0.00000 153 4XY 0.01236 0.02466 0.00000 0.00000 0.01962 154 4XZ 0.00000 0.00000 -0.00732 0.04244 0.00000 155 4YZ 0.00114 0.00407 0.00000 0.00000 0.00398 156 20 H 1S 0.00000 -0.00001 -0.05705 0.37048 -0.00001 157 2S 0.00000 -0.00001 -0.08331 0.28263 -0.00001 158 21 H 1S 0.00000 0.00000 -0.04822 0.10618 -0.00001 159 2S 0.00000 0.00000 -0.03192 0.20986 0.00000 160 22 O 1S -0.00810 -0.00960 0.00058 -0.00845 -0.00130 161 2S 0.11708 -0.06013 -0.01526 0.15308 -0.04827 162 2PX 0.00122 -0.08575 0.00195 -0.03221 -0.08439 163 2PY -0.07122 -0.04919 -0.08298 -0.06803 -0.03760 164 2PZ 0.05006 -0.01617 -0.00744 0.03788 -0.00386 165 3S 0.03333 0.65949 0.17024 -0.16729 0.45389 166 3PX 0.13411 0.30100 0.08003 0.11053 0.11616 167 3PY -0.04018 0.12363 -0.00861 -0.03653 0.06075 168 3PZ -0.17891 -0.08938 -0.00206 -0.10875 -0.06965 169 4XX 0.07116 0.03426 0.01713 0.07139 0.02048 170 4YY 0.00609 -0.02133 -0.00140 0.02433 -0.01212 171 4ZZ 0.02687 -0.04411 -0.00826 0.02774 -0.02044 172 4XY 0.01320 0.03013 -0.00789 0.02317 0.00743 173 4XZ -0.03809 -0.01622 -0.00531 -0.01084 -0.02923 174 4YZ -0.01500 -0.01196 0.00587 -0.01336 -0.01518 175 23 O 1S 0.00810 0.00960 0.00058 -0.00845 0.00130 176 2S -0.11709 0.06012 -0.01527 0.15308 0.04826 177 2PX -0.00123 0.08575 0.00194 -0.03221 0.08439 178 2PY -0.07122 -0.04919 0.08298 0.06802 -0.03760 179 2PZ -0.05006 0.01617 -0.00745 0.03789 0.00386 180 3S -0.03331 -0.65945 0.17028 -0.16733 -0.45385 181 3PX -0.13411 -0.30100 0.08005 0.11052 -0.11616 182 3PY -0.04019 0.12363 0.00861 0.03653 0.06074 183 3PZ 0.17891 0.08938 -0.00206 -0.10875 0.06966 184 4XX -0.07116 -0.03426 0.01713 0.07139 -0.02048 185 4YY -0.00609 0.02133 -0.00140 0.02434 0.01212 186 4ZZ -0.02688 0.04411 -0.00826 0.02775 0.02044 187 4XY 0.01320 0.03013 0.00788 -0.02317 0.00743 188 4XZ 0.03809 0.01621 -0.00531 -0.01083 0.02923 189 4YZ -0.01500 -0.01196 -0.00587 0.01336 -0.01518 81 82 83 84 85 V V V V V Eigenvalues -- 0.65524 0.68625 0.68655 0.70833 0.73029 1 1 C 1S 0.01174 0.00973 -0.00987 0.01712 -0.00880 2 2S -0.05750 -0.05148 0.12616 -0.02009 -0.01762 3 2PX -0.21870 -0.18899 -0.02684 0.18726 0.16813 4 2PY -0.19178 -0.44907 -0.28095 0.16655 0.00751 5 2PZ 0.08077 0.14711 0.05007 0.14052 -0.09110 6 3S 0.34364 0.33056 -1.08697 0.18983 -0.11688 7 3PX 0.51421 0.33242 0.08349 -0.40279 -0.81845 8 3PY 0.26124 1.10036 0.70555 -0.33688 0.66728 9 3PZ -0.18511 -0.25880 -0.31045 -0.42869 0.38022 10 4XX 0.02176 -0.02759 -0.02884 0.02792 -0.03900 11 4YY 0.01815 0.04148 -0.03425 0.00727 0.00298 12 4ZZ -0.03199 -0.00414 0.04002 -0.01384 0.01539 13 4XY 0.00398 -0.00047 -0.02820 -0.04978 -0.00614 14 4XZ -0.01168 0.01306 0.04529 -0.00215 0.04840 15 4YZ -0.00180 0.00121 -0.00159 -0.04211 0.00143 16 2 C 1S 0.01588 0.02250 0.00717 -0.01310 0.01346 17 2S -0.16070 -0.13963 0.00611 -0.02016 0.02491 18 2PX 0.18078 0.01055 -0.56062 0.11250 -0.25427 19 2PY -0.05607 -0.07313 -0.02083 -0.21593 0.06722 20 2PZ -0.28655 0.03742 -0.10721 -0.38781 0.09250 21 3S 0.69438 1.03642 0.04732 0.06135 -0.03854 22 3PX -0.31679 -0.09925 1.69085 -0.00187 0.64851 23 3PY 0.07893 0.35402 0.13739 0.77664 -0.30158 24 3PZ 0.50799 -0.29081 0.33750 1.19546 -0.52616 25 4XX 0.01527 0.00178 -0.00888 -0.05733 -0.01905 26 4YY -0.00774 -0.00214 -0.00291 0.04790 0.01075 27 4ZZ -0.00192 0.02657 0.02237 -0.00528 0.02065 28 4XY 0.02158 -0.01032 0.01726 0.00039 -0.03649 29 4XZ -0.01274 -0.00726 0.01079 -0.01334 0.04849 30 4YZ 0.00584 0.00268 -0.00184 -0.00093 0.00636 31 3 C 1S -0.01588 -0.02250 0.00716 -0.01310 -0.01346 32 2S 0.16070 0.13963 0.00620 -0.02016 -0.02491 33 2PX -0.18079 -0.01021 -0.56063 0.11249 0.25429 34 2PY -0.05605 -0.07315 0.02079 0.21592 0.06724 35 2PZ 0.28654 -0.03733 -0.10723 -0.38781 -0.09256 36 3S -0.69435 -1.03647 0.04667 0.06134 0.03856 37 3PX 0.31681 0.09820 1.69091 -0.00185 -0.64855 38 3PY 0.07888 0.35415 -0.13717 -0.77660 -0.30166 39 3PZ -0.50797 0.29053 0.33770 1.19545 0.52632 40 4XX -0.01527 -0.00177 -0.00888 -0.05734 0.01905 41 4YY 0.00774 0.00214 -0.00290 0.04790 -0.01074 42 4ZZ 0.00192 -0.02659 0.02236 -0.00528 -0.02065 43 4XY 0.02158 -0.01031 -0.01727 -0.00039 -0.03650 44 4XZ 0.01274 0.00726 0.01079 -0.01334 -0.04848 45 4YZ 0.00584 0.00268 0.00184 0.00092 0.00636 46 4 C 1S -0.01174 -0.00972 -0.00988 0.01712 0.00880 47 2S 0.05750 0.05140 0.12619 -0.02009 0.01762 48 2PX 0.21870 0.18900 -0.02672 0.18727 -0.16811 49 2PY -0.19178 -0.44925 0.28066 -0.16657 0.00749 50 2PZ -0.08076 -0.14714 0.04997 0.14051 0.09110 51 3S -0.34366 -0.32988 -1.08719 0.18980 0.11691 52 3PX -0.51422 -0.33244 0.08327 -0.40282 0.81843 53 3PY 0.26124 1.10079 -0.70485 0.33689 0.66731 54 3PZ 0.18509 0.25899 -0.31029 -0.42867 -0.38024 55 4XX -0.02176 0.02760 -0.02882 0.02792 0.03900 56 4YY -0.01815 -0.04146 -0.03427 0.00727 -0.00298 57 4ZZ 0.03200 0.00411 0.04002 -0.01384 -0.01539 58 4XY 0.00398 -0.00049 0.02820 0.04978 -0.00614 59 4XZ 0.01168 -0.01309 0.04528 -0.00215 -0.04840 60 4YZ -0.00180 0.00121 0.00159 0.04211 0.00143 61 5 H 1S 0.02691 0.06951 0.09386 0.26344 0.15245 62 2S -0.12055 0.14541 0.13417 0.03655 0.35356 63 6 H 1S -0.05093 0.09003 0.08778 -0.01885 0.13302 64 2S 0.03642 0.07374 0.00225 -0.07592 0.32404 65 7 H 1S -0.02690 -0.06959 0.09382 0.26345 -0.15244 66 2S 0.12055 -0.14549 0.13408 0.03655 -0.35355 67 8 H 1S 0.05093 -0.09008 0.08772 -0.01885 -0.13299 68 2S -0.03641 -0.07374 0.00220 -0.07591 -0.32406 69 9 C 1S -0.04342 0.00996 0.00026 0.00207 0.03047 70 2S 0.15756 0.17015 0.11343 0.05545 0.00327 71 2PX 0.34350 -0.35162 0.14025 -0.17998 0.40311 72 2PY 0.09776 -0.23141 -0.01059 -0.01134 -0.22803 73 2PZ -0.08551 -0.22581 -0.07588 -0.13217 -0.07869 74 3S -0.04497 -0.51318 -0.24041 -0.69905 0.06328 75 3PX -0.44494 0.61917 -0.43209 0.21743 -0.96920 76 3PY 0.37729 0.08435 -0.00205 0.03773 -0.03197 77 3PZ 0.21220 0.39490 0.19416 0.69724 -0.15129 78 4XX 0.03758 -0.00938 0.01002 0.01253 -0.02378 79 4YY -0.03060 0.05257 0.01496 0.00746 0.05226 80 4ZZ -0.03243 0.00289 -0.00704 -0.02406 0.02095 81 4XY -0.00653 0.00793 -0.00028 -0.01703 -0.00963 82 4XZ -0.00104 0.00797 -0.03166 0.04200 -0.02453 83 4YZ -0.00901 -0.00059 -0.00421 -0.06096 -0.00412 84 10 H 1S -0.12468 0.08975 -0.03608 -0.00373 0.15337 85 2S 0.14344 -0.03688 -0.05919 -0.32250 -0.06881 86 11 C 1S 0.04342 -0.00996 0.00026 0.00207 -0.03047 87 2S -0.15755 -0.17023 0.11333 0.05544 -0.00324 88 2PX -0.34351 0.35154 0.14048 -0.17992 -0.40311 89 2PY 0.09776 -0.23142 0.01045 0.01135 -0.22802 90 2PZ 0.08550 0.22587 -0.07574 -0.13217 0.07868 91 3S 0.04495 0.51338 -0.24009 -0.69905 -0.06340 92 3PX 0.44495 -0.61891 -0.43248 0.21732 0.96920 93 3PY 0.37729 0.08435 0.00210 -0.03771 -0.03199 94 3PZ -0.21218 -0.39507 0.19391 0.69723 0.15138 95 4XX -0.03757 0.00938 0.01002 0.01253 0.02378 96 4YY 0.03060 -0.05258 0.01493 0.00747 -0.05226 97 4ZZ 0.03242 -0.00288 -0.00705 -0.02406 -0.02095 98 4XY -0.00653 0.00793 0.00028 0.01703 -0.00963 99 4XZ 0.00104 -0.00795 -0.03166 0.04200 0.02452 100 4YZ -0.00901 -0.00059 0.00421 0.06096 -0.00411 101 12 H 1S 0.12467 -0.08972 -0.03614 -0.00372 -0.15337 102 2S -0.14345 0.03694 -0.05916 -0.32250 0.06877 103 13 H 1S -0.11583 -0.17715 0.02108 0.08276 -0.09715 104 2S -0.03863 -0.16816 0.09138 0.17141 0.09415 105 14 H 1S 0.11583 0.17713 0.02119 0.08276 0.09716 106 2S 0.03864 0.16809 0.09149 0.17141 -0.09412 107 15 C 1S -0.00904 0.00941 0.00381 0.00464 0.00536 108 2S 0.06848 -0.09529 -0.06116 -0.20574 0.05575 109 2PX 0.02464 -0.17150 0.03930 -0.02146 -0.22093 110 2PY -0.33457 -0.11502 -0.21985 -0.23369 -0.24310 111 2PZ -0.14811 -0.12210 -0.00660 -0.15369 -0.04483 112 3S -0.37542 0.13002 1.17177 0.89221 -0.98123 113 3PX -0.42834 0.68363 -0.03555 -0.07749 1.31458 114 3PY 1.02781 0.36430 0.71575 0.67596 0.65849 115 3PZ 0.41715 0.16191 0.39149 0.31388 -0.13168 116 4XX 0.05199 -0.01277 0.04977 0.02866 -0.03374 117 4YY -0.02929 -0.01465 0.02723 0.00512 -0.02070 118 4ZZ -0.00493 0.01413 -0.03313 -0.03226 0.00830 119 4XY 0.00372 0.00563 0.02306 -0.02726 0.00977 120 4XZ 0.00279 0.02339 0.03900 -0.00303 -0.02644 121 4YZ -0.00187 0.00220 0.01520 -0.03848 -0.00305 122 16 H 1S -0.16877 0.03089 -0.06258 0.11396 0.10538 123 2S 0.00133 -0.09697 0.06875 -0.10634 -0.10829 124 17 C 1S 0.00904 -0.00941 0.00381 0.00464 -0.00536 125 2S -0.06849 0.09534 -0.06110 -0.20574 -0.05573 126 2PX -0.02462 0.17147 0.03940 -0.02147 0.22091 127 2PY -0.33456 -0.11516 0.21979 0.23371 -0.24307 128 2PZ 0.14812 0.12210 -0.00653 -0.15370 0.04484 129 3S 0.37546 -0.13078 1.17165 0.89216 0.98124 130 3PX 0.42830 -0.68359 -0.03598 -0.07746 -1.31455 131 3PY 1.02778 0.36477 -0.71555 -0.67600 0.65842 132 3PZ -0.41716 -0.16218 0.39140 0.31390 0.13165 133 4XX -0.05198 0.01274 0.04978 0.02867 0.03374 134 4YY 0.02929 0.01463 0.02724 0.00512 0.02070 135 4ZZ 0.00493 -0.01411 -0.03314 -0.03226 -0.00830 136 4XY 0.00372 0.00565 -0.02305 0.02726 0.00977 137 4XZ -0.00279 -0.02341 0.03899 -0.00303 0.02644 138 4YZ -0.00187 0.00221 -0.01520 0.03848 -0.00305 139 18 H 1S 0.16877 -0.03085 -0.06260 0.11396 -0.10538 140 2S -0.00133 0.09692 0.06881 -0.10633 0.10828 141 19 C 1S 0.00000 0.00000 0.00881 0.00506 0.00000 142 2S 0.00000 -0.00004 0.13891 -0.08913 0.00002 143 2PX 0.00000 0.00000 0.01394 -0.04647 0.00000 144 2PY -0.19286 0.15605 0.00006 0.00000 -0.06465 145 2PZ 0.00000 -0.00006 0.17824 -0.01814 0.00000 146 3S 0.00000 0.00013 -0.42304 0.12477 -0.00004 147 3PX -0.00001 0.00001 -0.04181 0.09580 0.00003 148 3PY 0.28493 -0.35064 -0.00012 -0.00001 0.28982 149 3PZ 0.00001 0.00008 -0.26709 -0.04785 -0.00001 150 4XX 0.00000 -0.00001 0.04303 -0.01953 0.00000 151 4YY 0.00000 -0.00001 0.01652 0.01618 0.00000 152 4ZZ 0.00000 0.00001 -0.02486 0.01186 0.00000 153 4XY 0.02646 -0.00737 0.00000 0.00000 -0.02718 154 4XZ 0.00000 0.00000 0.01195 -0.02213 0.00000 155 4YZ -0.01066 0.00913 0.00000 0.00000 -0.02033 156 20 H 1S -0.00001 0.00002 -0.06163 0.07076 0.00001 157 2S 0.00000 -0.00008 0.27565 -0.01036 0.00000 158 21 H 1S 0.00000 -0.00004 0.12770 -0.12313 0.00000 159 2S -0.00001 0.00003 -0.10853 0.09018 0.00003 160 22 O 1S -0.01223 0.00635 0.00052 0.01107 0.01039 161 2S -0.03032 0.09796 0.11154 0.00572 0.01330 162 2PX -0.07632 0.09559 0.08210 0.09352 0.05390 163 2PY -0.11061 0.04197 -0.01041 0.14359 -0.00126 164 2PZ -0.12313 0.12512 0.11513 0.06761 0.08342 165 3S 0.52673 -0.47598 -0.41477 -0.41715 -0.51118 166 3PX 0.21076 -0.09106 -0.21009 -0.26131 -0.28161 167 3PY 0.03844 -0.09310 0.07249 -0.08306 -0.09540 168 3PZ 0.04043 -0.05312 0.02258 -0.04196 0.13015 169 4XX 0.03060 0.03149 -0.01386 -0.02805 -0.02786 170 4YY -0.03183 0.02690 0.04181 0.00710 -0.00410 171 4ZZ -0.01899 0.02252 0.04851 0.01483 0.04158 172 4XY -0.02054 0.00838 0.01452 -0.00862 -0.01901 173 4XZ -0.00157 0.00149 -0.01475 0.01202 0.00622 174 4YZ 0.01357 0.00012 0.01826 -0.00053 0.02358 175 23 O 1S 0.01223 -0.00635 0.00051 0.01107 -0.01039 176 2S 0.03032 -0.09803 0.11148 0.00572 -0.01328 177 2PX 0.07633 -0.09564 0.08205 0.09352 -0.05391 178 2PY -0.11061 0.04196 0.01044 -0.14358 -0.00127 179 2PZ 0.12314 -0.12520 0.11505 0.06761 -0.08341 180 3S -0.52675 0.47625 -0.41446 -0.41715 0.51116 181 3PX -0.21078 0.09120 -0.21003 -0.26131 0.28160 182 3PY 0.03844 -0.09306 -0.07255 0.08306 -0.09541 183 3PZ -0.04042 0.05311 0.02262 -0.04195 -0.13016 184 4XX -0.03061 -0.03148 -0.01388 -0.02805 0.02786 185 4YY 0.03183 -0.02693 0.04179 0.00710 0.00411 186 4ZZ 0.01899 -0.02255 0.04850 0.01483 -0.04158 187 4XY -0.02054 0.00839 -0.01452 0.00862 -0.01900 188 4XZ 0.00157 -0.00148 -0.01475 0.01202 -0.00622 189 4YZ 0.01357 0.00013 -0.01826 0.00053 0.02357 86 87 88 89 90 V V V V V Eigenvalues -- 0.75259 0.79419 0.80298 0.81774 0.82567 1 1 C 1S -0.01537 0.00023 0.00319 -0.01360 0.01314 2 2S -0.05394 -0.03960 0.07575 -0.16194 -0.11411 3 2PX 0.06665 0.18026 0.05234 -0.00083 0.22524 4 2PY -0.14954 0.29634 -0.00710 0.00891 0.11885 5 2PZ 0.19432 -0.18788 0.06487 -0.00077 0.36283 6 3S -0.20906 0.38205 -0.15843 0.44934 0.41696 7 3PX -0.02432 -0.93821 -0.15930 0.22809 -0.99875 8 3PY 0.27530 -1.25077 0.03146 -0.28892 -0.52952 9 3PZ -0.48317 1.01570 -0.18428 -0.11051 -0.84975 10 4XX -0.01467 0.03667 -0.00075 -0.03215 -0.02467 11 4YY -0.00749 -0.02696 0.00196 0.00824 -0.01605 12 4ZZ -0.00727 -0.00379 0.01605 -0.01517 0.04550 13 4XY -0.01598 0.00960 -0.01446 -0.00182 0.00434 14 4XZ 0.01818 -0.01690 0.00375 -0.03141 -0.03145 15 4YZ -0.04378 -0.00253 -0.03327 0.02552 0.01486 16 2 C 1S 0.00903 0.00316 0.00190 -0.01216 0.00423 17 2S -0.08784 -0.03731 0.05214 -0.07599 0.04140 18 2PX -0.14814 0.49695 0.07112 -0.12726 0.00595 19 2PY 0.03098 0.09132 -0.06285 -0.20803 0.13142 20 2PZ 0.29327 0.07312 0.04209 -0.03585 -0.26344 21 3S -0.27558 0.09791 0.13767 0.19704 -0.51867 22 3PX 0.58855 -2.41715 -0.11946 0.11230 -0.27105 23 3PY -0.48740 -0.33326 0.29035 0.58419 -0.54306 24 3PZ -0.69171 -0.53424 0.02787 0.44512 1.17564 25 4XX 0.00630 -0.01177 0.02045 0.01256 -0.00084 26 4YY 0.00715 0.00965 -0.01335 0.00858 0.01332 27 4ZZ -0.03472 -0.00401 0.01462 -0.03643 -0.01721 28 4XY -0.02552 -0.01990 0.00117 0.01212 0.00006 29 4XZ -0.01631 0.02001 0.02681 0.01118 0.01368 30 4YZ -0.00790 0.00179 0.00430 0.01664 0.00037 31 3 C 1S 0.00903 -0.00316 0.00190 -0.01215 -0.00423 32 2S -0.08785 0.03731 0.05214 -0.07599 -0.04140 33 2PX -0.14813 -0.49695 0.07117 -0.12725 -0.00595 34 2PY -0.03096 0.09134 0.06285 0.20803 0.13142 35 2PZ 0.29326 -0.07313 0.04208 -0.03587 0.26343 36 3S -0.27553 -0.09790 0.13770 0.19708 0.51866 37 3PX 0.58852 2.41717 -0.11971 0.11224 0.27105 38 3PY 0.48731 -0.33332 -0.29036 -0.58421 -0.54307 39 3PZ -0.69166 0.53428 0.02792 0.44519 -1.17561 40 4XX 0.00630 0.01177 0.02044 0.01256 0.00084 41 4YY 0.00715 -0.00965 -0.01335 0.00858 -0.01332 42 4ZZ -0.03472 0.00401 0.01463 -0.03642 0.01721 43 4XY 0.02552 -0.01990 -0.00117 -0.01212 0.00006 44 4XZ -0.01631 -0.02001 0.02681 0.01118 -0.01368 45 4YZ 0.00790 0.00179 -0.00430 -0.01664 0.00037 46 4 C 1S -0.01537 -0.00023 0.00319 -0.01360 -0.01314 47 2S -0.05393 0.03961 0.07575 -0.16194 0.11410 48 2PX 0.06664 -0.18026 0.05237 -0.00082 -0.22522 49 2PY 0.14955 0.29635 0.00706 -0.00892 0.11884 50 2PZ 0.19434 0.18789 0.06486 -0.00078 -0.36282 51 3S -0.20907 -0.38207 -0.15840 0.44934 -0.41695 52 3PX -0.02423 0.93819 -0.15943 0.22802 0.99871 53 3PY -0.27525 -1.25080 -0.03130 0.28896 -0.52952 54 3PZ -0.48324 -1.01571 -0.18422 -0.11046 0.84974 55 4XX -0.01467 -0.03667 -0.00074 -0.03215 0.02466 56 4YY -0.00749 0.02696 0.00196 0.00824 0.01605 57 4ZZ -0.00727 0.00379 0.01605 -0.01517 -0.04550 58 4XY 0.01598 0.00961 0.01446 0.00182 0.00434 59 4XZ 0.01817 0.01690 0.00375 -0.03141 0.03145 60 4YZ 0.04378 -0.00253 0.03327 -0.02552 0.01486 61 5 H 1S -0.00563 0.06834 0.11365 -0.26442 -0.13744 62 2S 0.09378 -0.15236 0.10043 -0.05196 0.65699 63 6 H 1S -0.24988 -0.05739 -0.01763 -0.04945 0.29860 64 2S -0.11611 0.28658 -0.02128 -0.27401 -0.83044 65 7 H 1S -0.00564 -0.06834 0.11366 -0.26442 0.13744 66 2S 0.09375 0.15238 0.10043 -0.05195 -0.65697 67 8 H 1S -0.24990 0.05740 -0.01763 -0.04944 -0.29859 68 2S -0.11615 -0.28659 -0.02127 -0.27399 0.83042 69 9 C 1S 0.00369 0.01234 0.01001 0.01320 -0.01072 70 2S -0.26719 -0.07339 0.03614 -0.21392 0.05264 71 2PX -0.16884 -0.19247 -0.17287 0.02259 -0.00746 72 2PY 0.03852 -0.08941 0.05568 0.07499 -0.39302 73 2PZ 0.14189 -0.05907 -0.09968 -0.06579 0.17214 74 3S 0.76347 0.33527 -0.07676 -0.01103 0.90350 75 3PX 0.24097 0.93565 0.22215 -0.07744 0.04662 76 3PY -0.10278 0.02748 -0.07234 -0.04272 1.95774 77 3PZ -0.50039 -0.06130 0.23214 0.37343 -0.86310 78 4XX -0.00906 -0.01624 -0.01859 -0.01011 -0.01646 79 4YY -0.02994 0.01654 0.00865 -0.02156 0.08192 80 4ZZ 0.02029 0.00789 0.01515 0.00319 -0.03096 81 4XY -0.03028 0.00460 -0.02262 0.00308 0.00190 82 4XZ 0.05920 0.00200 0.01281 -0.01839 -0.00446 83 4YZ 0.01048 -0.00546 -0.02693 -0.07237 -0.01653 84 10 H 1S 0.05641 0.07846 0.15305 0.25632 -0.05914 85 2S 0.09259 -0.04481 -0.24619 -0.49561 0.98862 86 11 C 1S 0.00368 -0.01234 0.01001 0.01320 0.01072 87 2S -0.26718 0.07340 0.03615 -0.21391 -0.05264 88 2PX -0.16887 0.19245 -0.17287 0.02259 0.00745 89 2PY -0.03854 -0.08942 -0.05567 -0.07498 -0.39302 90 2PZ 0.14190 0.05906 -0.09969 -0.06582 -0.17213 91 3S 0.76343 -0.33530 -0.07677 -0.01108 -0.90353 92 3PX 0.24105 -0.93563 0.22221 -0.07744 -0.04661 93 3PY 0.10277 0.02749 0.07229 0.04273 1.95775 94 3PZ -0.50035 0.06135 0.23218 0.37356 0.86304 95 4XX -0.00905 0.01624 -0.01859 -0.01011 0.01646 96 4YY -0.02995 -0.01654 0.00866 -0.02155 -0.08192 97 4ZZ 0.02028 -0.00788 0.01515 0.00319 0.03096 98 4XY 0.03028 0.00460 0.02262 -0.00308 0.00190 99 4XZ 0.05920 -0.00200 0.01281 -0.01839 0.00446 100 4YZ -0.01048 -0.00546 0.02694 0.07237 -0.01653 101 12 H 1S 0.05640 -0.07844 0.15305 0.25634 0.05914 102 2S 0.09259 0.04477 -0.24619 -0.49566 -0.98859 103 13 H 1S -0.01415 -0.05689 -0.03787 -0.09719 -0.06399 104 2S -0.26806 0.22327 0.23004 0.27753 0.29687 105 14 H 1S -0.01414 0.05689 -0.03788 -0.09720 0.06399 106 2S -0.26808 -0.22323 0.23004 0.27752 -0.29688 107 15 C 1S -0.02065 0.00469 -0.01679 -0.00239 -0.03287 108 2S -0.36448 0.05675 0.06981 0.06858 0.21487 109 2PX 0.13032 -0.21052 0.17274 -0.20613 0.06153 110 2PY 0.16712 -0.28266 0.08591 -0.04244 0.16319 111 2PZ -0.22227 -0.10400 -0.03302 0.01705 -0.32788 112 3S 0.76421 -0.07635 -0.16304 0.00119 -0.34330 113 3PX -0.39902 1.12676 -0.37435 0.33032 -0.48039 114 3PY -0.14648 1.84655 -0.01077 0.24844 -0.79959 115 3PZ 0.56576 0.84413 -0.02368 -0.28852 1.06615 116 4XX 0.02716 0.03415 -0.00813 0.00365 0.00735 117 4YY -0.07082 -0.02427 0.02246 0.03905 0.02420 118 4ZZ -0.01004 0.00033 -0.03402 -0.03555 -0.03225 119 4XY -0.01732 0.02240 0.02500 -0.05391 -0.00583 120 4XZ -0.01166 0.03234 0.02508 0.01400 -0.00586 121 4YZ 0.00192 0.00396 0.02198 0.09084 0.01508 122 16 H 1S -0.14971 -0.06440 -0.23977 -0.36799 -0.27600 123 2S 0.11899 0.09156 0.19837 0.16715 1.02670 124 17 C 1S -0.02065 -0.00470 -0.01679 -0.00239 0.03287 125 2S -0.36448 -0.05674 0.06981 0.06857 -0.21487 126 2PX 0.13034 0.21052 0.17272 -0.20613 -0.06152 127 2PY -0.16714 -0.28266 -0.08589 0.04244 0.16319 128 2PZ -0.22226 0.10401 -0.03303 0.01706 0.32788 129 3S 0.76428 0.07636 -0.16302 0.00119 0.34333 130 3PX -0.39911 -1.12678 -0.37427 0.33036 0.48038 131 3PY 0.14655 1.84651 0.01064 -0.24848 -0.79962 132 3PZ 0.56578 -0.84418 -0.02356 -0.28851 -1.06614 133 4XX 0.02716 -0.03415 -0.00813 0.00365 -0.00735 134 4YY -0.07082 0.02427 0.02246 0.03904 -0.02420 135 4ZZ -0.01004 -0.00034 -0.03402 -0.03555 0.03225 136 4XY 0.01732 0.02239 -0.02500 0.05391 -0.00583 137 4XZ -0.01166 -0.03234 0.02508 0.01400 0.00586 138 4YZ -0.00192 0.00395 -0.02198 -0.09084 0.01508 139 18 H 1S -0.14972 0.06436 -0.23978 -0.36799 0.27600 140 2S 0.11901 -0.09154 0.19840 0.16713 -1.02671 141 19 C 1S -0.00771 0.00000 0.06865 -0.00910 0.00000 142 2S -0.43963 0.00000 -0.10388 0.27390 0.00000 143 2PX -0.00585 -0.00001 -0.09955 -0.33753 0.00000 144 2PY 0.00000 -0.06193 0.00000 0.00000 0.05020 145 2PZ 0.02494 -0.00001 -0.28477 -0.33321 -0.00001 146 3S 0.94769 -0.00001 -0.06290 -0.34844 0.00000 147 3PX -0.30678 0.00005 0.65445 1.12844 0.00002 148 3PY 0.00001 0.08803 0.00000 -0.00001 -0.10861 149 3PZ 0.07185 0.00002 0.62244 0.55254 0.00002 150 4XX 0.03341 0.00001 0.12011 -0.08635 0.00000 151 4YY -0.02004 0.00000 -0.01717 0.10283 0.00000 152 4ZZ -0.05873 0.00000 -0.02405 0.03123 0.00000 153 4XY 0.00000 0.00286 0.00000 0.00000 0.00459 154 4XZ -0.04120 0.00000 0.03975 0.01653 0.00000 155 4YZ 0.00000 0.01151 0.00000 0.00000 0.00410 156 20 H 1S -0.26369 0.00001 0.22557 0.09377 0.00001 157 2S -0.01341 -0.00001 -0.33895 -0.46620 -0.00002 158 21 H 1S -0.08883 0.00004 0.78629 -0.30246 0.00001 159 2S -0.48908 0.00001 -0.05980 1.19407 0.00001 160 22 O 1S 0.01380 0.00096 -0.00131 0.00807 -0.00275 161 2S -0.14962 -0.07768 0.20022 -0.03827 0.00494 162 2PX 0.11847 -0.01209 -0.25332 -0.00107 -0.00263 163 2PY 0.11152 0.03404 0.00766 0.17862 0.02342 164 2PZ 0.02986 -0.04389 0.06599 -0.00820 -0.03558 165 3S -0.30988 0.05581 -0.43335 0.06551 0.14610 166 3PX -0.25915 0.04935 0.06978 -0.04297 0.09088 167 3PY -0.27060 -0.16768 -0.01877 -0.17279 0.05682 168 3PZ -0.01609 0.10754 -0.11132 -0.07334 0.07559 169 4XX -0.09195 -0.00487 0.02417 0.03664 0.00547 170 4YY -0.04329 -0.04175 0.07691 -0.05718 0.01299 171 4ZZ -0.00782 -0.02313 0.07147 -0.00957 -0.01388 172 4XY 0.01925 -0.03395 0.00783 -0.04759 0.01331 173 4XZ 0.02330 0.03375 0.00322 -0.03611 0.01662 174 4YZ -0.00827 0.00217 0.00837 0.00356 -0.00037 175 23 O 1S 0.01380 -0.00096 -0.00131 0.00807 0.00275 176 2S -0.14962 0.07769 0.20022 -0.03827 -0.00494 177 2PX 0.11847 0.01207 -0.25333 -0.00107 0.00262 178 2PY -0.11152 0.03404 -0.00766 -0.17863 0.02342 179 2PZ 0.02985 0.04390 0.06598 -0.00819 0.03558 180 3S -0.30984 -0.05586 -0.43333 0.06551 -0.14611 181 3PX -0.25913 -0.04935 0.06979 -0.04297 -0.09088 182 3PY 0.27060 -0.16768 0.01879 0.17280 0.05681 183 3PZ -0.01609 -0.10754 -0.11131 -0.07335 -0.07560 184 4XX -0.09195 0.00487 0.02417 0.03664 -0.00547 185 4YY -0.04329 0.04175 0.07690 -0.05718 -0.01298 186 4ZZ -0.00783 0.02313 0.07147 -0.00957 0.01388 187 4XY -0.01925 -0.03395 -0.00783 0.04759 0.01331 188 4XZ 0.02330 -0.03375 0.00323 -0.03611 -0.01662 189 4YZ 0.00827 0.00217 -0.00838 -0.00356 -0.00037 91 92 93 94 95 V V V V V Eigenvalues -- 0.83885 0.84188 0.85425 0.85602 0.85728 1 1 C 1S -0.00246 -0.00765 0.00812 -0.00991 0.00138 2 2S -0.01233 0.03641 -0.02285 0.44065 -0.03739 3 2PX -0.13682 0.15958 -0.19369 0.01491 -0.26064 4 2PY 0.02498 0.13328 0.00993 -0.14418 0.03590 5 2PZ -0.31388 -0.00848 -0.32551 -0.26472 -0.25212 6 3S 0.05227 -0.29505 -0.30723 -0.81085 0.13068 7 3PX 0.43428 -0.76035 0.50688 -0.38842 0.80924 8 3PY -0.17690 -0.98099 0.07253 0.42634 0.12577 9 3PZ 0.52499 -0.01276 0.53410 0.47509 0.83168 10 4XX 0.03151 0.00823 0.04725 0.00456 -0.00440 11 4YY 0.01001 -0.01216 -0.02195 0.05387 -0.00440 12 4ZZ -0.04753 -0.00968 -0.03227 0.00423 0.00643 13 4XY -0.03341 0.00982 -0.06644 0.06707 -0.02780 14 4XZ 0.00803 0.01915 0.05694 0.00862 -0.00769 15 4YZ -0.01506 -0.01217 -0.03180 -0.10165 0.00643 16 2 C 1S -0.00873 -0.01309 -0.00874 0.01061 0.03125 17 2S -0.03386 0.02362 0.00690 0.06159 -0.30491 18 2PX 0.02274 0.02737 -0.03233 0.01068 -0.08203 19 2PY -0.19049 -0.33705 -0.10626 0.28199 0.43396 20 2PZ 0.02469 -0.27760 0.17724 -0.15065 -0.08388 21 3S 0.10863 1.11267 0.18132 0.09250 0.41361 22 3PX -0.13288 -0.35849 0.04655 0.05495 0.44730 23 3PY 0.68956 1.63582 0.57766 -0.81940 -1.09874 24 3PZ -0.16917 2.25278 -0.89614 0.51417 -0.08555 25 4XX -0.01927 -0.02972 -0.03762 0.05059 -0.03793 26 4YY 0.02361 -0.01582 0.00287 -0.03435 0.08643 27 4ZZ -0.00692 0.06977 0.03175 0.00533 -0.06848 28 4XY 0.00768 -0.00136 -0.00734 -0.02407 0.00523 29 4XZ -0.00955 0.00359 0.01313 -0.01908 -0.01327 30 4YZ -0.01457 0.05118 -0.04606 0.03508 0.02000 31 3 C 1S -0.00873 0.01308 -0.00874 0.01058 -0.03126 32 2S -0.03386 -0.02363 0.00690 0.06188 0.30484 33 2PX 0.02274 -0.02737 -0.03233 0.01076 0.08202 34 2PY 0.19053 -0.33700 0.10629 -0.28158 0.43425 35 2PZ 0.02465 0.27762 0.17722 -0.15055 0.08401 36 3S 0.10878 -1.11263 0.18133 0.09212 -0.41368 37 3PX -0.13293 0.35849 0.04656 0.05456 -0.44737 38 3PY -0.68977 1.63559 -0.57774 0.81837 -1.09958 39 3PZ -0.16891 -2.25287 -0.89607 0.51423 0.08510 40 4XX -0.01927 0.02971 -0.03761 0.05063 0.03788 41 4YY 0.02361 0.01583 0.00287 -0.03443 -0.08639 42 4ZZ -0.00692 -0.06978 0.03175 0.00540 0.06848 43 4XY -0.00768 -0.00137 0.00734 0.02408 0.00521 44 4XZ -0.00955 -0.00359 0.01313 -0.01907 0.01329 45 4YZ 0.01457 0.05118 0.04605 -0.03506 0.02004 46 4 C 1S -0.00246 0.00765 0.00812 -0.00991 -0.00137 47 2S -0.01232 -0.03642 -0.02284 0.44068 0.03696 48 2PX -0.13681 -0.15960 -0.19369 0.01516 0.26062 49 2PY -0.02500 0.13327 -0.00992 0.14421 0.03576 50 2PZ -0.31390 0.00844 -0.32553 -0.26446 0.25236 51 3S 0.05223 0.29505 -0.30725 -0.81098 -0.12987 52 3PX 0.43422 0.76042 0.50690 -0.38920 -0.80883 53 3PY 0.17701 -0.98097 -0.07253 -0.42620 0.12620 54 3PZ 0.52506 0.01284 0.53415 0.47423 -0.83213 55 4XX 0.03151 -0.00823 0.04725 0.00457 0.00439 56 4YY 0.01001 0.01216 -0.02195 0.05387 0.00435 57 4ZZ -0.04753 0.00968 -0.03227 0.00422 -0.00644 58 4XY 0.03341 0.00982 0.06644 -0.06709 -0.02773 59 4XZ 0.00803 -0.01915 0.05694 0.00863 0.00768 60 4YZ 0.01506 -0.01217 0.03180 0.10165 0.00633 61 5 H 1S 0.09219 0.01113 0.40033 0.00234 0.02211 62 2S -0.55968 0.10992 -0.76533 0.27452 -0.68166 63 6 H 1S -0.16918 -0.00230 -0.14195 -0.26831 0.00410 64 2S 0.42341 -0.01034 0.55166 0.84627 0.41957 65 7 H 1S 0.09219 -0.01111 0.40032 0.00234 -0.02211 66 2S -0.55970 -0.11001 -0.76534 0.27516 0.68136 67 8 H 1S -0.16919 0.00229 -0.14195 -0.26833 -0.00385 68 2S 0.42345 0.01038 0.55168 0.84585 -0.42037 69 9 C 1S 0.01665 0.02331 0.00371 0.02024 0.02232 70 2S -0.25515 0.09329 -0.24721 0.10886 -0.27945 71 2PX -0.03095 0.05874 -0.05775 0.11538 0.00713 72 2PY 0.20784 0.03001 0.18735 -0.01321 -0.04479 73 2PZ -0.18467 -0.63610 -0.06075 -0.17440 -0.29030 74 3S 0.68916 -1.75267 1.02841 -0.46634 0.65107 75 3PX 0.01010 -0.28802 0.01479 -0.13954 -0.15246 76 3PY -0.65289 0.16983 -0.78165 0.37862 -0.19633 77 3PZ 0.65185 3.47243 0.21579 0.24671 0.42627 78 4XX -0.01781 -0.00710 0.00713 -0.01263 -0.02402 79 4YY -0.00453 -0.00254 0.00337 -0.00691 -0.00562 80 4ZZ -0.00557 -0.01485 -0.04067 0.05957 0.00558 81 4XY 0.00982 0.00121 -0.01105 0.01414 0.00116 82 4XZ -0.01285 -0.00855 -0.01388 0.00986 -0.00573 83 4YZ -0.05329 -0.00873 0.04090 -0.06195 -0.04268 84 10 H 1S 0.12237 0.25166 -0.16441 0.30599 0.23083 85 2S -0.86540 -1.46435 -0.37452 -0.22297 -0.61488 86 11 C 1S 0.01666 -0.02331 0.00371 0.02021 -0.02234 87 2S -0.25514 -0.09334 -0.24722 0.10914 0.27933 88 2PX -0.03094 -0.05875 -0.05775 0.11537 -0.00724 89 2PY -0.20786 0.02998 -0.18734 0.01313 -0.04480 90 2PZ -0.18476 0.63606 -0.06077 -0.17412 0.29046 91 3S 0.68891 1.75282 1.02839 -0.46703 -0.65062 92 3PX 0.01007 0.28803 0.01479 -0.13940 0.15259 93 3PY 0.65296 0.16988 0.78162 -0.37872 -0.19597 94 3PZ 0.65230 -3.47229 0.21587 0.24630 -0.42648 95 4XX -0.01781 0.00709 0.00713 -0.01261 0.02403 96 4YY -0.00453 0.00254 0.00337 -0.00691 0.00563 97 4ZZ -0.00557 0.01485 -0.04067 0.05956 -0.00563 98 4XY -0.00982 0.00121 0.01105 -0.01414 0.00118 99 4XZ -0.01285 0.00855 -0.01388 0.00987 0.00572 100 4YZ 0.05329 -0.00872 -0.04090 0.06191 -0.04274 101 12 H 1S 0.12241 -0.25165 -0.16439 0.30576 -0.23112 102 2S -0.86563 1.46417 -0.37457 -0.22238 0.61506 103 13 H 1S -0.01064 0.13019 0.00637 0.01776 -0.35985 104 2S 0.32371 -0.81100 0.31119 -0.37204 1.17286 105 14 H 1S -0.01062 -0.13020 0.00639 0.01810 0.35983 106 2S 0.32361 0.81108 0.31114 -0.37313 -1.17248 107 15 C 1S -0.00669 -0.00293 0.00163 -0.00161 -0.00086 108 2S 0.22623 -0.07351 0.07747 0.20476 0.14307 109 2PX -0.12608 0.12508 0.11469 0.15344 0.01490 110 2PY 0.05572 0.11620 0.06213 0.06257 0.20649 111 2PZ -0.16099 -0.05413 0.06971 -0.28643 -0.01925 112 3S -0.70599 0.69439 -0.40799 -0.21819 -0.43845 113 3PX 0.16053 -0.83048 -0.41812 0.02045 -0.33819 114 3PY -0.16054 -1.01081 -0.10288 -0.29026 -0.50340 115 3PZ 0.25836 0.41855 -0.16879 0.66068 -0.32210 116 4XX 0.00494 -0.01203 0.01373 -0.00100 0.02377 117 4YY 0.02831 0.00906 -0.00759 0.00682 0.01890 118 4ZZ -0.02803 0.02478 -0.00170 0.03672 -0.03241 119 4XY -0.02278 -0.02125 0.00257 0.02455 0.01425 120 4XZ 0.00746 0.01165 0.00616 -0.00442 -0.00662 121 4YZ 0.01111 -0.01006 -0.04024 0.04858 0.02516 122 16 H 1S -0.08255 0.02073 0.04481 -0.01052 -0.21480 123 2S 0.44625 0.18242 -0.09885 0.51521 0.25899 124 17 C 1S -0.00669 0.00293 0.00163 -0.00161 0.00086 125 2S 0.22621 0.07355 0.07747 0.20462 -0.14327 126 2PX -0.12606 -0.12510 0.11470 0.15343 -0.01505 127 2PY -0.05573 0.11619 -0.06213 -0.06238 0.20655 128 2PZ -0.16099 0.05411 0.06972 -0.28641 0.01953 129 3S -0.70589 -0.69451 -0.40797 -0.21779 0.43867 130 3PX 0.16042 0.83048 -0.41817 0.02077 0.33817 131 3PY 0.16065 -1.01081 0.10292 0.28980 -0.50368 132 3PZ 0.25839 -0.41851 -0.16884 0.66098 0.32144 133 4XX 0.00494 0.01203 0.01373 -0.00103 -0.02377 134 4YY 0.02831 -0.00906 -0.00758 0.00680 -0.01891 135 4ZZ -0.02803 -0.02479 -0.00170 0.03676 0.03238 136 4XY 0.02279 -0.02124 -0.00257 -0.02454 0.01427 137 4XZ 0.00747 -0.01165 0.00616 -0.00442 0.00662 138 4YZ -0.01111 -0.01006 0.04024 -0.04856 0.02521 139 18 H 1S -0.08254 -0.02075 0.04480 -0.01030 0.21482 140 2S 0.44625 -0.18235 -0.09886 0.51496 -0.25952 141 19 C 1S -0.01174 0.00000 -0.00885 0.00641 0.00000 142 2S 0.13010 0.00001 0.17474 -0.17756 0.00009 143 2PX 0.37674 0.00001 -0.42383 -0.01424 0.00001 144 2PY 0.00000 0.03166 0.00000 0.00001 0.01574 145 2PZ 0.52340 0.00002 -0.32437 -0.09243 0.00005 146 3S -0.15895 -0.00002 -0.48913 0.41442 -0.00021 147 3PX -0.72625 0.00000 0.86057 -0.26817 0.00013 148 3PY 0.00001 -0.10660 0.00000 -0.00001 -0.02076 149 3PZ -1.19965 -0.00004 0.94014 0.07097 -0.00004 150 4XX 0.07192 0.00000 -0.05891 -0.04628 0.00002 151 4YY 0.04133 0.00000 -0.00559 -0.03446 0.00002 152 4ZZ -0.10448 -0.00001 0.05721 0.07117 -0.00003 153 4XY 0.00000 0.00381 0.00000 0.00000 0.00262 154 4XZ 0.03504 0.00000 -0.01968 -0.01594 0.00001 155 4YZ 0.00000 0.02059 0.00000 0.00000 0.00276 156 20 H 1S -0.47514 -0.00003 0.15360 0.29648 -0.00015 157 2S 1.30986 0.00006 -0.76033 -0.46199 0.00023 158 21 H 1S 0.28070 0.00002 -0.33326 -0.21130 0.00010 159 2S -0.93887 -0.00002 1.11734 -0.04215 0.00003 160 22 O 1S 0.00233 -0.00165 -0.00047 -0.00333 -0.00034 161 2S -0.02370 -0.02943 0.03248 0.00916 0.03253 162 2PX -0.03684 -0.01926 0.08214 0.05795 -0.02415 163 2PY 0.02724 0.05314 -0.11463 0.02706 0.00823 164 2PZ -0.07878 0.02649 0.08396 -0.01006 -0.10014 165 3S 0.10486 0.31649 -0.04912 -0.02064 -0.09605 166 3PX 0.16800 0.11603 -0.18389 -0.02241 -0.01036 167 3PY -0.06152 0.03853 0.10576 -0.06482 0.04277 168 3PZ 0.11813 -0.06868 -0.11829 -0.05791 0.04669 169 4XX 0.00193 0.00453 0.01122 0.00630 0.00451 170 4YY -0.03748 0.00616 0.01791 0.00543 0.02378 171 4ZZ 0.02597 -0.02939 0.00503 -0.02117 -0.00047 172 4XY 0.01733 0.01304 -0.01290 -0.01247 -0.00148 173 4XZ -0.02923 -0.01388 -0.00628 0.02806 0.01605 174 4YZ 0.03281 -0.01247 -0.01753 -0.02226 -0.00059 175 23 O 1S 0.00233 0.00165 -0.00047 -0.00333 0.00034 176 2S -0.02370 0.02943 0.03248 0.00913 -0.03254 177 2PX -0.03684 0.01926 0.08213 0.05797 0.02410 178 2PY -0.02724 0.05313 0.11464 -0.02706 0.00826 179 2PZ -0.07878 -0.02650 0.08394 -0.00995 0.10015 180 3S 0.10490 -0.31648 -0.04911 -0.02055 0.09608 181 3PX 0.16802 -0.11602 -0.18388 -0.02242 0.01040 182 3PY 0.06152 0.03855 -0.10576 0.06486 0.04270 183 3PZ 0.11812 0.06869 -0.11829 -0.05796 -0.04664 184 4XX 0.00193 -0.00453 0.01123 0.00629 -0.00451 185 4YY -0.03748 -0.00617 0.01791 0.00541 -0.02378 186 4ZZ 0.02596 0.02940 0.00503 -0.02117 0.00049 187 4XY -0.01733 0.01303 0.01289 0.01247 -0.00150 188 4XZ -0.02924 0.01387 -0.00628 0.02805 -0.01608 189 4YZ -0.03280 -0.01247 0.01754 0.02226 -0.00061 96 97 98 99 100 V V V V V Eigenvalues -- 0.87661 0.88861 0.88950 0.89936 0.91902 1 1 C 1S -0.01074 -0.01667 -0.00456 0.00069 0.00131 2 2S 0.07693 -0.31648 0.18301 -0.14518 -0.09202 3 2PX 0.21624 -0.05366 0.01648 -0.18245 -0.12398 4 2PY 0.00594 -0.03665 -0.12096 0.08041 0.14727 5 2PZ 0.53218 -0.25804 -0.15546 -0.16949 -0.11785 6 3S -0.00293 0.75056 -0.08461 0.49957 0.43379 7 3PX -0.53145 0.04961 0.09181 0.21948 -0.22934 8 3PY 0.11859 -0.14803 0.54504 -0.19689 -0.79900 9 3PZ -1.61128 0.31213 0.38093 0.09654 -0.07074 10 4XX -0.01033 -0.01226 -0.00734 0.00502 0.06970 11 4YY 0.00481 -0.01777 0.02128 -0.00212 -0.01707 12 4ZZ 0.00844 -0.03093 0.02060 -0.02144 -0.06100 13 4XY -0.00238 -0.01807 0.02222 -0.05610 -0.03383 14 4XZ -0.03837 0.00159 -0.05579 -0.01683 0.03458 15 4YZ 0.02525 -0.08320 -0.01238 -0.03499 -0.01878 16 2 C 1S 0.02038 -0.00318 -0.00176 0.00557 0.00855 17 2S -0.26398 -0.07880 0.12158 -0.21217 -0.16041 18 2PX 0.07742 -0.07576 0.04895 0.01725 0.03524 19 2PY 0.26801 -0.03998 -0.03980 0.10584 0.20249 20 2PZ 0.04982 -0.08190 -0.13906 -0.10085 -0.24847 21 3S 0.59249 -0.14959 -0.64789 0.16593 0.55966 22 3PX 0.27693 0.00731 0.24568 0.00525 -0.10543 23 3PY -0.74196 -0.19395 -0.47145 -0.52517 -0.43049 24 3PZ 0.12677 0.62275 0.20979 0.29588 2.02492 25 4XX -0.02300 0.02850 0.05778 -0.01310 -0.07937 26 4YY 0.04330 -0.01308 -0.06728 0.03251 0.02930 27 4ZZ -0.03193 -0.03853 0.01033 -0.05128 0.05088 28 4XY 0.01894 0.00514 0.01778 0.00549 0.00997 29 4XZ -0.01087 0.00906 -0.01802 0.00356 -0.00489 30 4YZ 0.01313 0.03179 0.01170 -0.01194 -0.05550 31 3 C 1S -0.02038 -0.00317 0.00176 0.00557 -0.00855 32 2S 0.26397 -0.07904 -0.12144 -0.21218 0.16041 33 2PX -0.07743 -0.07585 -0.04883 0.01725 -0.03525 34 2PY 0.26799 0.03987 -0.03983 -0.10585 0.20250 35 2PZ -0.04984 -0.08166 0.13922 -0.10084 0.24846 36 3S -0.59250 -0.14840 0.64815 0.16595 -0.55968 37 3PX -0.27692 0.00694 -0.24571 0.00526 0.10545 38 3PY -0.74188 0.19324 -0.47191 0.52518 -0.43053 39 3PZ -0.12669 0.62237 -0.21091 0.29582 -2.02486 40 4XX 0.02300 0.02840 -0.05783 -0.01311 0.07937 41 4YY -0.04330 -0.01296 0.06730 0.03251 -0.02930 42 4ZZ 0.03192 -0.03855 -0.01026 -0.05128 -0.05088 43 4XY 0.01894 -0.00511 0.01779 -0.00549 0.00997 44 4XZ 0.01087 0.00909 0.01800 0.00356 0.00488 45 4YZ 0.01313 -0.03177 0.01175 0.01194 -0.05550 46 4 C 1S 0.01074 -0.01667 0.00459 0.00069 -0.00131 47 2S -0.07695 -0.31678 -0.18247 -0.14519 0.09203 48 2PX -0.21624 -0.05368 -0.01638 -0.18245 0.12398 49 2PY 0.00594 0.03645 -0.12102 -0.08042 0.14728 50 2PZ -0.53220 -0.25774 0.15591 -0.16947 0.11785 51 3S 0.00299 0.75069 0.08332 0.49958 -0.43381 52 3PX 0.53142 0.04947 -0.09186 0.21949 0.22933 53 3PY 0.11861 0.14895 0.54479 0.19690 -0.79900 54 3PZ 1.61130 0.31137 -0.38148 0.09647 0.07075 55 4XX 0.01033 -0.01225 0.00736 0.00502 -0.06970 56 4YY -0.00481 -0.01781 -0.02125 -0.00213 0.01707 57 4ZZ -0.00844 -0.03097 -0.02055 -0.02144 0.06100 58 4XY -0.00238 0.01811 0.02220 0.05610 -0.03383 59 4XZ 0.03837 0.00168 0.05578 -0.01682 -0.03459 60 4YZ 0.02525 0.08318 -0.01253 0.03498 -0.01877 61 5 H 1S -0.25294 0.00939 -0.22314 0.16788 0.25946 62 2S 0.98079 -0.44694 0.23705 -0.44699 -0.51483 63 6 H 1S 0.06962 -0.36991 -0.02814 -0.16351 -0.20059 64 2S -0.99359 0.35879 0.34557 0.05404 0.01693 65 7 H 1S 0.25294 0.00975 0.22313 0.16788 -0.25948 66 2S -0.98081 -0.44730 -0.23630 -0.44698 0.51485 67 8 H 1S -0.06965 -0.36986 0.02879 -0.16351 0.20058 68 2S 0.99360 0.35813 -0.34622 0.05398 -0.01692 69 9 C 1S 0.00293 -0.00208 0.02027 -0.01384 -0.00092 70 2S -0.06268 -0.10948 -0.22392 0.23025 0.43793 71 2PX 0.05424 -0.01723 0.01200 0.00861 0.00935 72 2PY 0.14757 -0.10035 -0.55728 -0.23964 -0.24031 73 2PZ -0.17540 0.08037 0.01481 0.45031 0.10240 74 3S 0.02194 -0.39434 1.79947 -0.95913 -1.10688 75 3PX 0.05728 -0.10927 0.06044 0.02311 -0.09078 76 3PY -0.34014 0.51655 1.95253 0.65934 1.57872 77 3PZ 0.56552 -0.18647 -0.37075 -0.87273 0.71685 78 4XX -0.00954 0.01333 -0.02649 0.06941 0.03909 79 4YY -0.03275 -0.03224 0.10785 0.00018 0.05340 80 4ZZ 0.02077 0.00693 -0.04634 -0.02639 -0.02197 81 4XY 0.00394 0.02198 0.00113 -0.00105 -0.00109 82 4XZ 0.02160 -0.06608 0.01513 0.00421 -0.00094 83 4YZ -0.01842 -0.03796 0.00463 0.03498 0.01179 84 10 H 1S 0.09290 0.16004 0.02576 -0.26992 -0.27325 85 2S -0.50388 0.15146 0.57273 1.15237 0.69893 86 11 C 1S -0.00293 -0.00211 -0.02026 -0.01384 0.00092 87 2S 0.06268 -0.10910 0.22409 0.23028 -0.43793 88 2PX -0.05425 -0.01725 -0.01198 0.00861 -0.00934 89 2PY 0.14760 0.09938 -0.55747 0.23962 -0.24031 90 2PZ 0.17541 0.08034 -0.01495 0.45031 -0.10239 91 3S -0.02202 -0.39743 -1.79870 -0.95925 1.10683 92 3PX -0.05729 -0.10937 -0.06024 0.02310 0.09078 93 3PY -0.34023 -0.51316 1.95351 -0.65922 1.57867 94 3PZ -0.56556 -0.18581 0.37108 -0.87276 -0.71689 95 4XX 0.00954 0.01338 0.02646 0.06942 -0.03909 96 4YY 0.03274 -0.03242 -0.10779 0.00017 -0.05340 97 4ZZ -0.02077 0.00700 0.04633 -0.02638 0.02197 98 4XY 0.00394 -0.02198 0.00117 0.00105 -0.00110 99 4XZ -0.02161 -0.06611 -0.01501 0.00421 0.00094 100 4YZ -0.01842 0.03797 0.00457 -0.03498 0.01180 101 12 H 1S -0.09289 0.15999 -0.02604 -0.26993 0.27326 102 2S 0.50393 0.15045 -0.57306 1.15237 -0.69891 103 13 H 1S -0.20954 -0.15519 0.15112 0.15451 -0.15689 104 2S 0.79845 -0.03366 -0.20197 -0.56798 0.59376 105 14 H 1S 0.20954 -0.15548 -0.15086 0.15449 0.15688 106 2S -0.79851 -0.03321 0.20211 -0.56795 -0.59374 107 15 C 1S 0.01961 -0.00163 0.00479 -0.01027 0.01047 108 2S -0.17436 -0.55648 -0.13551 0.14492 -0.17738 109 2PX -0.00861 0.00803 0.00741 0.01273 0.06348 110 2PY -0.11127 -0.19471 -0.05726 0.00253 0.03627 111 2PZ 0.30896 0.39560 0.44937 -0.21132 0.12372 112 3S 0.04215 1.44151 -0.00643 -0.20203 0.18021 113 3PX 0.07991 0.21724 -0.32319 0.15475 -1.05883 114 3PY 0.42933 0.46897 0.46839 -0.02660 -0.49023 115 3PZ -1.20731 -0.83637 -1.53799 0.25123 -0.15982 116 4XX -0.03392 -0.07483 0.00504 -0.02748 -0.06371 117 4YY -0.01635 -0.04044 -0.01511 0.04687 -0.00447 118 4ZZ 0.02745 0.03104 -0.01791 -0.01736 0.05847 119 4XY 0.01321 0.02969 -0.01200 -0.05961 0.00875 120 4XZ 0.01177 0.00469 -0.00737 0.04876 -0.01047 121 4YZ -0.00772 -0.00520 -0.02872 0.05017 -0.01279 122 16 H 1S 0.26781 0.24485 0.04210 -0.30794 0.31053 123 2S -1.01712 -1.15544 -1.04321 0.49042 -0.40716 124 17 C 1S -0.01961 -0.00164 -0.00479 -0.01027 -0.01047 125 2S 0.17433 -0.55626 0.13646 0.14492 0.17738 126 2PX 0.00861 0.00801 -0.00742 0.01273 -0.06349 127 2PY -0.11126 0.19462 -0.05760 -0.00253 0.03626 128 2PZ -0.30894 0.39484 -0.45003 -0.21133 -0.12372 129 3S -0.04206 1.44155 0.00391 -0.20202 -0.18019 130 3PX -0.07988 0.21779 0.32278 0.15478 1.05884 131 3PY 0.42933 -0.46817 0.46922 0.02661 -0.49023 132 3PZ 1.20726 -0.83378 1.53938 0.25126 0.15985 133 4XX 0.03391 -0.07484 -0.00490 -0.02748 0.06371 134 4YY 0.01634 -0.04041 0.01518 0.04687 0.00447 135 4ZZ -0.02745 0.03107 0.01786 -0.01735 -0.05847 136 4XY 0.01321 -0.02971 -0.01195 0.05961 0.00875 137 4XZ -0.01177 0.00471 0.00736 0.04876 0.01047 138 4YZ -0.00772 0.00516 -0.02872 -0.05017 -0.01279 139 18 H 1S -0.26781 0.24479 -0.04250 -0.30793 -0.31053 140 2S 1.01708 -1.15370 1.04516 0.49043 0.40717 141 19 C 1S 0.00000 0.00914 -0.00001 0.02352 0.00000 142 2S -0.00001 -0.13370 0.00012 0.24468 -0.00002 143 2PX 0.00001 0.16156 -0.00015 0.11153 0.00001 144 2PY -0.04063 -0.00002 -0.02001 0.00000 -0.02278 145 2PZ 0.00000 -0.00663 0.00000 0.05738 -0.00001 146 3S 0.00002 0.33864 -0.00032 -0.37663 0.00005 147 3PX -0.00002 -0.33189 0.00032 -0.20961 -0.00002 148 3PY 0.14751 0.00000 -0.00039 0.00000 -0.05302 149 3PZ 0.00000 0.04209 -0.00001 -0.30235 0.00000 150 4XX 0.00000 0.00757 -0.00001 -0.00912 0.00000 151 4YY 0.00000 -0.02838 0.00002 0.06599 0.00000 152 4ZZ 0.00000 0.02121 -0.00002 0.01705 0.00000 153 4XY -0.00317 0.00000 0.00186 0.00000 -0.01348 154 4XZ 0.00000 -0.03630 0.00003 0.01268 0.00000 155 4YZ 0.00984 -0.00001 -0.00708 0.00000 0.05383 156 20 H 1S 0.00001 0.08952 -0.00009 0.09664 0.00002 157 2S -0.00001 -0.16854 0.00014 0.26361 -0.00003 158 21 H 1S 0.00001 0.15101 -0.00014 0.04377 0.00001 159 2S -0.00002 -0.33370 0.00032 -0.06415 -0.00003 160 22 O 1S 0.00608 -0.00890 -0.00122 0.00142 0.00192 161 2S -0.07460 -0.02459 0.03075 0.09348 -0.13441 162 2PX -0.02319 -0.09784 -0.07286 -0.07004 0.04649 163 2PY 0.02907 0.02809 -0.02657 0.09665 0.15160 164 2PZ 0.00926 -0.02590 -0.17219 0.09205 0.18214 165 3S -0.02015 0.12244 -0.07815 -0.06681 0.46807 166 3PX -0.12697 0.18803 0.03873 0.14948 0.01397 167 3PY -0.07150 0.08420 -0.00468 -0.06641 -0.14371 168 3PZ -0.07136 0.10722 -0.01313 -0.11295 -0.29945 169 4XX -0.01900 -0.03089 0.00696 0.04365 -0.02993 170 4YY -0.02460 0.02412 0.00695 0.00059 -0.02345 171 4ZZ -0.01068 -0.03215 0.01366 0.03900 -0.05815 172 4XY -0.01868 -0.00123 -0.01421 -0.04429 -0.00472 173 4XZ -0.00398 0.03330 0.00483 -0.01703 -0.01926 174 4YZ -0.00364 -0.01333 -0.01358 0.02509 -0.01000 175 23 O 1S -0.00608 -0.00890 0.00124 0.00142 -0.00192 176 2S 0.07459 -0.02465 -0.03071 0.09347 0.13441 177 2PX 0.02318 -0.09772 0.07303 -0.07004 -0.04649 178 2PY 0.02906 -0.02814 -0.02651 -0.09665 0.15159 179 2PZ -0.00926 -0.02560 0.17223 0.09206 -0.18214 180 3S 0.02016 0.12257 0.07795 -0.06681 -0.46806 181 3PX 0.12698 0.18796 -0.03906 0.14946 -0.01396 182 3PY -0.07149 -0.08421 -0.00456 0.06640 -0.14370 183 3PZ 0.07136 0.10724 0.01295 -0.11296 0.29945 184 4XX 0.01900 -0.03090 -0.00691 0.04365 0.02993 185 4YY 0.02460 0.02410 -0.00699 0.00058 0.02345 186 4ZZ 0.01067 -0.03218 -0.01360 0.03900 0.05815 187 4XY -0.01868 0.00121 -0.01422 0.04428 -0.00472 188 4XZ 0.00398 0.03329 -0.00489 -0.01703 0.01926 189 4YZ -0.00364 0.01331 -0.01360 -0.02509 -0.01000 101 102 103 104 105 V V V V V Eigenvalues -- 0.93155 0.94839 0.96236 0.96405 0.97722 1 1 C 1S 0.00784 -0.00441 -0.02552 0.00325 -0.00819 2 2S -0.30777 0.18369 0.71822 0.46915 0.32244 3 2PX -0.31754 0.17094 0.30250 0.08949 0.14677 4 2PY 0.12627 -0.15293 -0.25341 -0.09929 -0.01559 5 2PZ -0.07627 -0.15158 -0.14285 -0.12077 -0.06804 6 3S 0.72949 -0.58280 -1.68117 -0.83864 -0.88671 7 3PX 0.47535 -0.07822 -0.60665 -0.25568 0.04535 8 3PY -0.14054 0.11772 0.53647 0.12276 0.04909 9 3PZ 0.21529 0.28648 0.18175 0.19005 0.15551 10 4XX 0.00195 0.02608 0.06265 0.02619 0.02434 11 4YY -0.05914 0.03309 0.05049 0.06308 0.06951 12 4ZZ 0.01017 -0.03061 -0.04217 -0.00244 -0.06579 13 4XY -0.01566 0.01836 0.01759 0.01548 -0.00934 14 4XZ 0.03250 -0.00538 -0.02945 -0.01340 -0.00655 15 4YZ 0.02460 0.04254 -0.01462 -0.03139 0.05512 16 2 C 1S 0.00204 -0.00315 0.00085 0.01319 -0.00845 17 2S 0.10992 0.19317 -0.16121 0.42279 -0.53135 18 2PX -0.09437 0.00274 -0.04234 -0.01575 -0.02816 19 2PY 0.11628 -0.49014 0.09921 -0.14185 0.27974 20 2PZ -0.05295 0.01786 0.01228 -0.00184 0.07021 21 3S -0.04469 -0.60052 0.88265 -0.71592 1.56446 22 3PX 0.17196 -0.00124 0.01071 -0.15685 -0.05145 23 3PY -0.26155 0.88592 -0.13434 0.31793 0.06662 24 3PZ 0.19335 -0.18277 0.25188 0.01536 -0.43899 25 4XX -0.01136 -0.00646 -0.00067 0.03873 -0.10057 26 4YY -0.01919 -0.00092 -0.00177 -0.00721 0.07062 27 4ZZ 0.04394 0.04578 0.00518 0.04802 -0.04372 28 4XY 0.01195 -0.00815 -0.00627 -0.01180 -0.01015 29 4XZ 0.01455 -0.02074 -0.02868 -0.00695 -0.01999 30 4YZ 0.00270 -0.02495 -0.01363 -0.00125 -0.04308 31 3 C 1S 0.00204 -0.00315 -0.00085 0.01319 -0.00845 32 2S 0.10992 0.19317 0.16120 0.42281 -0.53135 33 2PX -0.09436 0.00274 0.04234 -0.01574 -0.02816 34 2PY -0.11628 0.49014 0.09922 0.14186 -0.27973 35 2PZ -0.05295 0.01784 -0.01228 -0.00184 0.07022 36 3S -0.04469 -0.60047 -0.88267 -0.71602 1.56442 37 3PX 0.17192 -0.00124 -0.01070 -0.15686 -0.05144 38 3PY 0.26155 -0.88591 -0.13432 -0.31795 -0.06663 39 3PZ 0.19335 -0.18265 -0.25187 0.01531 -0.43900 40 4XX -0.01136 -0.00646 0.00067 0.03873 -0.10057 41 4YY -0.01919 -0.00092 0.00176 -0.00721 0.07062 42 4ZZ 0.04394 0.04578 -0.00519 0.04802 -0.04373 43 4XY -0.01195 0.00815 -0.00627 0.01180 0.01015 44 4XZ 0.01455 -0.02074 0.02868 -0.00695 -0.01999 45 4YZ -0.00270 0.02496 -0.01363 0.00125 0.04308 46 4 C 1S 0.00784 -0.00441 0.02552 0.00325 -0.00819 47 2S -0.30778 0.18369 -0.71828 0.46909 0.32241 48 2PX -0.31754 0.17094 -0.30251 0.08947 0.14676 49 2PY -0.12627 0.15292 -0.25341 0.09927 0.01558 50 2PZ -0.07626 -0.15159 0.14286 -0.12076 -0.06802 51 3S 0.72952 -0.58280 1.68127 -0.83851 -0.88662 52 3PX 0.47532 -0.07825 0.60667 -0.25563 0.04536 53 3PY 0.14058 -0.11770 0.53647 -0.12269 -0.04907 54 3PZ 0.21531 0.28648 -0.18176 0.19004 0.15547 55 4XX 0.00195 0.02608 -0.06265 0.02619 0.02434 56 4YY -0.05914 0.03309 -0.05050 0.06308 0.06951 57 4ZZ 0.01018 -0.03061 0.04218 -0.00244 -0.06579 58 4XY 0.01567 -0.01836 0.01759 -0.01548 0.00934 59 4XZ 0.03250 -0.00537 0.02945 -0.01340 -0.00655 60 4YZ -0.02460 -0.04254 -0.01462 0.03139 -0.05513 61 5 H 1S 0.23328 -0.20280 -0.37995 -0.04731 -0.22870 62 2S -0.70622 0.25786 0.99058 0.34100 0.29213 63 6 H 1S 0.22000 -0.10375 -0.52471 -0.20069 -0.16498 64 2S -0.23127 0.38575 1.12854 0.57450 0.42236 65 7 H 1S 0.23329 -0.20279 0.37996 -0.04728 -0.22868 66 2S -0.70622 0.25785 -0.99061 0.34092 0.29210 67 8 H 1S 0.22002 -0.10376 0.52473 -0.20065 -0.16495 68 2S -0.23129 0.38577 -1.12859 0.57440 0.42229 69 9 C 1S 0.00506 -0.00035 -0.00360 0.00123 -0.00532 70 2S 0.22571 0.04150 0.07414 0.49280 -0.08720 71 2PX -0.03047 0.14900 0.03869 -0.19387 0.03189 72 2PY -0.02809 -0.05694 -0.00648 -0.13771 0.16974 73 2PZ -0.08405 0.09583 -0.00299 0.15336 -0.11059 74 3S -0.41705 -0.04773 -0.21016 -0.86031 0.52000 75 3PX -0.01145 -0.22079 -0.18712 0.25890 -0.08922 76 3PY 0.17334 -0.17569 0.22811 0.28535 -0.59375 77 3PZ 0.07725 0.06369 0.37055 -0.39052 0.40311 78 4XX -0.01145 0.02094 0.00444 0.00401 -0.01121 79 4YY 0.01940 0.01685 0.00200 0.03882 0.01919 80 4ZZ 0.02041 -0.02265 -0.00748 0.01200 -0.04071 81 4XY -0.01470 0.01988 0.00084 -0.01546 0.01077 82 4XZ -0.01932 -0.00810 0.00031 0.00603 -0.01327 83 4YZ 0.01695 0.04515 0.00715 0.03933 0.00628 84 10 H 1S 0.02511 -0.23964 -0.08516 -0.06361 -0.16164 85 2S 0.11085 0.14656 0.01291 0.62973 -0.37371 86 11 C 1S 0.00506 -0.00035 0.00360 0.00123 -0.00532 87 2S 0.22572 0.04151 -0.07419 0.49280 -0.08720 88 2PX -0.03048 0.14899 -0.03867 -0.19387 0.03189 89 2PY 0.02809 0.05696 -0.00649 0.13771 -0.16975 90 2PZ -0.08405 0.09583 0.00298 0.15336 -0.11059 91 3S -0.41706 -0.04776 0.21024 -0.86031 0.51998 92 3PX -0.01144 -0.22079 0.18710 0.25892 -0.08921 93 3PY -0.17333 0.17561 0.22811 -0.28530 0.59378 94 3PZ 0.07727 0.06376 -0.37054 -0.39058 0.40308 95 4XX -0.01145 0.02094 -0.00444 0.00401 -0.01121 96 4YY 0.01940 0.01686 -0.00200 0.03881 0.01919 97 4ZZ 0.02041 -0.02265 0.00748 0.01200 -0.04071 98 4XY 0.01470 -0.01988 0.00084 0.01546 -0.01077 99 4XZ -0.01932 -0.00810 -0.00031 0.00603 -0.01327 100 4YZ -0.01695 -0.04515 0.00715 -0.03933 -0.00628 101 12 H 1S 0.02511 -0.23965 0.08517 -0.06360 -0.16163 102 2S 0.11085 0.14658 -0.01296 0.62974 -0.37372 103 13 H 1S 0.00219 -0.27160 -0.06587 -0.01879 0.46260 104 2S -0.08304 0.88336 0.28212 0.48139 -0.81323 105 14 H 1S 0.00219 -0.27160 0.06584 -0.01879 0.46261 106 2S -0.08303 0.88337 -0.28211 0.48137 -0.81324 107 15 C 1S 0.00337 0.00370 -0.00228 0.01306 0.00113 108 2S 0.11190 0.04417 0.15013 0.15000 0.03344 109 2PX -0.11260 -0.10640 -0.01047 0.00163 -0.07628 110 2PY 0.03329 0.09168 0.05358 0.00127 -0.09116 111 2PZ 0.05062 -0.11320 -0.22629 0.19238 0.19706 112 3S -0.00870 -0.31925 -0.44695 0.02951 -0.21090 113 3PX 0.34904 0.00876 0.12965 -0.12789 -0.24421 114 3PY -0.16100 -0.08341 -0.18122 0.05598 0.05512 115 3PZ 0.02075 0.14862 0.81932 -0.36109 -0.41499 116 4XX 0.05089 0.02428 0.01036 0.04061 0.02030 117 4YY -0.01706 -0.00341 0.01080 -0.01365 -0.00198 118 4ZZ 0.00280 -0.00405 -0.00788 0.02849 -0.02390 119 4XY 0.02709 -0.02931 0.00582 -0.02580 -0.07712 120 4XZ -0.04326 0.00231 0.00830 -0.00007 0.01355 121 4YZ 0.04207 -0.03820 0.01412 -0.00569 -0.06524 122 16 H 1S -0.01624 -0.01660 -0.10571 0.13032 0.09369 123 2S 0.13943 0.15150 0.79266 -0.35022 -0.36567 124 17 C 1S 0.00337 0.00370 0.00228 0.01306 0.00113 125 2S 0.11188 0.04417 -0.15015 0.14997 0.03344 126 2PX -0.11260 -0.10639 0.01047 0.00163 -0.07628 127 2PY -0.03329 -0.09168 0.05358 -0.00126 0.09116 128 2PZ 0.05063 -0.11320 0.22627 0.19241 0.19707 129 3S -0.00864 -0.31928 0.44698 0.02959 -0.21094 130 3PX 0.34904 0.00872 -0.12963 -0.12788 -0.24420 131 3PY 0.16098 0.08343 -0.18123 -0.05600 -0.05514 132 3PZ 0.02075 0.14863 -0.81927 -0.36119 -0.41504 133 4XX 0.05089 0.02428 -0.01036 0.04061 0.02030 134 4YY -0.01706 -0.00341 -0.01079 -0.01365 -0.00197 135 4ZZ 0.00280 -0.00405 0.00788 0.02849 -0.02391 136 4XY -0.02710 0.02931 0.00581 0.02580 0.07712 137 4XZ -0.04326 0.00231 -0.00830 -0.00008 0.01355 138 4YZ -0.04207 0.03820 0.01412 0.00569 0.06524 139 18 H 1S -0.01623 -0.01659 0.10570 0.13033 0.09370 140 2S 0.13941 0.15150 -0.79264 -0.35031 -0.36571 141 19 C 1S -0.01345 0.00568 0.00000 -0.00583 0.01323 142 2S -0.86061 -0.66916 -0.00001 0.40260 -0.11030 143 2PX 0.17894 0.32275 0.00001 -0.28981 0.13077 144 2PY 0.00000 0.00000 -0.01680 0.00000 0.00000 145 2PZ -0.27450 -0.17291 0.00001 -0.02949 -0.19978 146 3S 2.26965 1.79119 0.00003 -1.02233 0.58719 147 3PX 0.11431 -0.64290 -0.00006 1.14171 0.26459 148 3PY 0.00000 0.00000 0.04740 0.00000 -0.00001 149 3PZ 0.22730 0.26136 0.00000 -0.06321 0.36423 150 4XX -0.00283 -0.03085 0.00000 0.05462 0.00259 151 4YY -0.04261 -0.06118 -0.00001 0.08545 0.03298 152 4ZZ -0.03015 0.03594 0.00000 -0.08856 -0.00769 153 4XY 0.00000 0.00000 -0.00716 0.00000 0.00000 154 4XZ 0.04353 0.00445 0.00000 0.06020 0.02481 155 4YZ 0.00000 0.00000 0.01407 0.00000 0.00000 156 20 H 1S 0.16753 0.39413 0.00001 -0.36311 0.14786 157 2S -0.81385 -0.93904 -0.00002 0.67427 -0.48732 158 21 H 1S 0.22371 0.15848 -0.00001 0.06250 0.27701 159 2S -0.66232 -0.85814 -0.00003 0.77596 -0.09959 160 22 O 1S 0.00429 0.00052 -0.00022 0.00822 0.00832 161 2S -0.18473 -0.01927 -0.05330 -0.02492 -0.03479 162 2PX 0.13314 0.03337 0.04734 0.11590 0.02099 163 2PY 0.25450 0.02356 0.05335 0.15448 0.17385 164 2PZ -0.15466 0.13838 0.07347 -0.16779 0.06268 165 3S 0.08636 -0.02709 0.09355 -0.12053 -0.08911 166 3PX -0.10417 0.03737 -0.04009 -0.27859 -0.06658 167 3PY -0.47135 -0.07427 -0.06363 -0.28404 -0.27337 168 3PZ 0.04771 -0.17597 0.01120 0.17731 -0.08297 169 4XX -0.04401 -0.00801 -0.01931 -0.00677 -0.01069 170 4YY -0.07523 -0.00389 -0.00923 -0.04383 -0.02296 171 4ZZ -0.07133 -0.01469 -0.02506 0.01894 0.00507 172 4XY 0.05168 0.02186 0.00335 0.01513 -0.00233 173 4XZ 0.00879 -0.00153 0.00779 -0.03174 -0.02073 174 4YZ -0.01848 -0.01676 0.00725 0.03573 0.01023 175 23 O 1S 0.00429 0.00052 0.00022 0.00822 0.00832 176 2S -0.18473 -0.01928 0.05331 -0.02491 -0.03479 177 2PX 0.13314 0.03338 -0.04735 0.11590 0.02099 178 2PY -0.25451 -0.02356 0.05338 -0.15447 -0.17385 179 2PZ -0.15465 0.13839 -0.07345 -0.16780 0.06268 180 3S 0.08637 -0.02707 -0.09354 -0.12056 -0.08912 181 3PX -0.10416 0.03737 0.04012 -0.27859 -0.06659 182 3PY 0.47136 0.07428 -0.06368 0.28403 0.27338 183 3PZ 0.04770 -0.17598 -0.01121 0.17731 -0.08297 184 4XX -0.04401 -0.00801 0.01931 -0.00676 -0.01069 185 4YY -0.07523 -0.00390 0.00924 -0.04382 -0.02296 186 4ZZ -0.07133 -0.01470 0.02505 0.01894 0.00507 187 4XY -0.05168 -0.02186 0.00336 -0.01514 0.00233 188 4XZ 0.00879 -0.00153 -0.00779 -0.03174 -0.02073 189 4YZ 0.01848 0.01676 0.00725 -0.03573 -0.01023 106 107 108 109 110 V V V V V Eigenvalues -- 1.00864 1.07007 1.10732 1.10840 1.14720 1 1 C 1S -0.00217 0.00647 -0.00880 0.00554 0.01133 2 2S 0.14196 0.20199 0.10106 0.26615 0.18058 3 2PX 0.04367 0.00172 0.07635 0.02883 0.07023 4 2PY 0.05380 0.03774 -0.00285 -0.00775 0.00205 5 2PZ -0.10440 -0.14090 -0.03846 -0.05306 0.20752 6 3S -0.53185 -0.54571 -0.10266 -1.03256 -0.54511 7 3PX -0.20836 -0.13116 0.03327 -0.17824 -0.22836 8 3PY -0.87952 -0.64239 -0.21032 -0.39903 0.17621 9 3PZ 0.57423 0.90216 -0.17407 0.13536 -0.50000 10 4XX -0.02084 -0.03401 0.00512 -0.00595 -0.05018 11 4YY -0.00449 0.00305 0.01713 0.00853 0.01109 12 4ZZ 0.03108 0.06033 -0.01717 0.01816 0.06590 13 4XY -0.01776 -0.00165 -0.14196 -0.01112 -0.01345 14 4XZ -0.03115 -0.07026 -0.10659 0.00441 -0.02472 15 4YZ 0.01465 0.01299 0.02244 0.00068 -0.10243 16 2 C 1S -0.00594 0.01627 -0.01149 0.01564 0.00578 17 2S -0.14610 0.18836 -0.28844 0.11425 0.20633 18 2PX 0.04076 0.14628 -0.02077 -0.06542 -0.00184 19 2PY 0.03708 -0.07323 -0.04818 -0.12246 -0.00764 20 2PZ -0.06045 -0.09056 -0.05472 -0.07185 0.08974 21 3S 1.30920 -1.49723 0.90046 -0.55012 -0.58960 22 3PX -1.08369 -0.47882 -0.08077 0.05278 0.09947 23 3PY 0.73392 0.24230 0.62679 0.60162 -0.03969 24 3PZ 0.38459 -0.20670 0.50684 -0.17575 -0.87789 25 4XX -0.01575 0.01436 -0.05643 -0.00617 0.09870 26 4YY 0.03112 0.06604 0.02082 0.08458 0.00951 27 4ZZ 0.00436 -0.05341 -0.00297 -0.02690 -0.08578 28 4XY 0.02552 0.05277 0.13556 -0.01373 -0.02099 29 4XZ 0.06902 0.01464 0.09753 0.01942 0.01903 30 4YZ -0.03212 0.04873 -0.00934 0.02039 0.03845 31 3 C 1S 0.00594 -0.01627 -0.01150 -0.01564 0.00578 32 2S 0.14610 -0.18836 -0.28851 -0.11408 0.20633 33 2PX -0.04076 -0.14628 -0.02073 0.06543 -0.00183 34 2PY 0.03709 -0.07322 0.04811 -0.12248 0.00765 35 2PZ 0.06045 0.09056 -0.05467 0.07188 0.08973 36 3S -1.30922 1.49722 0.90083 0.54963 -0.58965 37 3PX 1.08371 0.47881 -0.08088 -0.05272 0.09952 38 3PY 0.73392 0.24230 -0.62639 0.60199 0.03963 39 3PZ -0.38461 0.20669 0.50689 0.17542 -0.87784 40 4XX 0.01575 -0.01436 -0.05642 0.00620 0.09869 41 4YY -0.03113 -0.06604 0.02077 -0.08459 0.00951 42 4ZZ -0.00436 0.05340 -0.00295 0.02690 -0.08578 43 4XY 0.02552 0.05277 -0.13557 -0.01364 0.02100 44 4XZ -0.06902 -0.01465 0.09753 -0.01948 0.01902 45 4YZ -0.03212 0.04873 0.00935 0.02039 -0.03845 46 4 C 1S 0.00217 -0.00647 -0.00881 -0.00554 0.01134 47 2S -0.14197 -0.20201 0.10087 -0.26622 0.18058 48 2PX -0.04367 -0.00172 0.07632 -0.02888 0.07023 49 2PY 0.05381 0.03774 0.00285 -0.00774 -0.00205 50 2PZ 0.10441 0.14090 -0.03843 0.05308 0.20753 51 3S 0.53186 0.54574 -0.10192 1.03261 -0.54514 52 3PX 0.20835 0.13117 0.03346 0.17823 -0.22837 53 3PY -0.87954 -0.64240 0.21007 -0.39917 -0.17619 54 3PZ -0.57422 -0.90216 -0.17407 -0.13524 -0.50006 55 4XX 0.02084 0.03400 0.00512 0.00595 -0.05017 56 4YY 0.00449 -0.00306 0.01712 -0.00854 0.01109 57 4ZZ -0.03108 -0.06033 -0.01717 -0.01815 0.06589 58 4XY -0.01776 -0.00165 0.14196 -0.01121 0.01345 59 4XZ 0.03115 0.07027 -0.10660 -0.00434 -0.02472 60 4YZ 0.01465 0.01299 -0.02244 0.00069 0.10244 61 5 H 1S -0.13766 -0.16658 -0.12705 0.00499 0.15781 62 2S 0.02643 0.04305 0.13055 0.16387 0.36337 63 6 H 1S 0.05646 0.16530 -0.15995 -0.00465 0.00659 64 2S 0.12382 0.24563 -0.01205 0.19227 -0.18908 65 7 H 1S 0.13767 0.16659 -0.12708 -0.00491 0.15782 66 2S -0.02644 -0.04306 0.13041 -0.16396 0.36338 67 8 H 1S -0.05645 -0.16530 -0.15993 0.00474 0.00658 68 2S -0.12383 -0.24565 -0.01218 -0.19226 -0.18910 69 9 C 1S -0.01006 0.01679 0.00105 0.01685 -0.03374 70 2S -0.00087 0.47138 0.13317 0.79399 -0.66744 71 2PX -0.01902 0.11919 -0.09072 -0.07356 0.02599 72 2PY -0.00319 0.11207 -0.02215 0.15152 0.00829 73 2PZ -0.00734 0.11468 0.08393 0.14989 0.09578 74 3S -0.55899 -2.16951 -0.76869 -3.30570 1.62476 75 3PX 0.01235 -0.06929 0.03543 0.16849 -0.01495 76 3PY -0.00526 -1.27505 0.14876 -1.45909 -0.26742 77 3PZ 0.73686 -1.12899 0.20934 -1.31155 -0.60131 78 4XX 0.01691 0.01829 -0.00350 -0.00010 0.07166 79 4YY -0.00323 -0.01939 0.01469 -0.02260 -0.09231 80 4ZZ -0.04485 0.06746 -0.02126 0.10179 -0.04796 81 4XY 0.00534 0.02096 -0.00918 -0.00266 0.01537 82 4XZ -0.04158 -0.02842 -0.10032 -0.01221 0.00350 83 4YZ 0.00806 -0.04953 -0.01463 -0.05783 -0.00693 84 10 H 1S -0.15708 0.23446 -0.05216 0.30505 -0.03122 85 2S -0.12223 0.30612 0.12356 0.52546 -0.07364 86 11 C 1S 0.01006 -0.01679 0.00103 -0.01685 -0.03374 87 2S 0.00087 -0.47138 0.13264 -0.79406 -0.66743 88 2PX 0.01902 -0.11920 -0.09068 0.07361 0.02599 89 2PY -0.00318 0.11207 0.02225 0.15150 -0.00829 90 2PZ 0.00734 -0.11468 0.08384 -0.14995 0.09578 91 3S 0.55898 2.16952 -0.76645 3.30615 1.62469 92 3PX -0.01235 0.06929 0.03532 -0.16852 -0.01495 93 3PY -0.00529 -1.27503 -0.14969 -1.45896 0.26742 94 3PZ -0.73687 1.12901 0.21016 1.31148 -0.60131 95 4XX -0.01691 -0.01829 -0.00350 0.00010 0.07166 96 4YY 0.00323 0.01939 0.01471 0.02259 -0.09231 97 4ZZ 0.04485 -0.06746 -0.02133 -0.10177 -0.04796 98 4XY 0.00535 0.02096 0.00917 -0.00266 -0.01537 99 4XZ 0.04158 0.02842 -0.10032 0.01227 0.00351 100 4YZ 0.00806 -0.04953 0.01459 -0.05784 0.00693 101 12 H 1S 0.15708 -0.23446 -0.05236 -0.30502 -0.03122 102 2S 0.12223 -0.30612 0.12322 -0.52554 -0.07364 103 13 H 1S -0.13838 -0.13428 0.13271 -0.19051 -0.00325 104 2S 0.03151 -0.09282 -0.00649 -0.12669 0.12279 105 14 H 1S 0.13837 0.13428 0.13283 0.19042 -0.00325 106 2S -0.03150 0.09283 -0.00641 0.12670 0.12278 107 15 C 1S -0.02501 -0.01999 0.01835 -0.01178 0.02121 108 2S -0.51706 -0.29308 0.18462 -0.27834 0.31493 109 2PX -0.12202 0.03553 0.04374 -0.01387 0.05911 110 2PY 0.06418 0.03133 -0.13783 -0.01192 -0.08031 111 2PZ -0.12598 0.14552 -0.02425 0.00622 0.15413 112 3S 2.95959 1.17587 -0.29184 0.95307 -0.13743 113 3PX 0.12810 -0.39928 0.01907 0.12225 -0.71759 114 3PY -0.98233 -0.53196 0.53747 -0.32312 0.11938 115 3PZ 1.62769 -0.71236 -0.35251 0.16599 -0.19818 116 4XX -0.01346 0.00819 0.05663 -0.03816 0.00522 117 4YY -0.01337 -0.00662 0.09896 -0.01083 0.02201 118 4ZZ 0.05442 -0.04697 -0.10314 0.01749 0.06202 119 4XY 0.00494 0.00221 0.11587 -0.00329 -0.10786 120 4XZ -0.07256 0.05901 -0.05860 -0.02824 0.04810 121 4YZ 0.00001 -0.01338 0.01124 0.01287 0.07956 122 16 H 1S 0.27443 -0.11138 -0.16340 0.03785 0.06823 123 2S 0.18061 -0.37456 0.04492 -0.12303 -0.14642 124 17 C 1S 0.02501 0.01999 0.01835 0.01177 0.02121 125 2S 0.51706 0.29310 0.18478 0.27822 0.31494 126 2PX 0.12202 -0.03553 0.04377 0.01384 0.05911 127 2PY 0.06417 0.03133 0.13783 -0.01201 0.08030 128 2PZ 0.12599 -0.14551 -0.02427 -0.00622 0.15415 129 3S -2.95956 -1.17588 -0.29244 -0.95291 -0.13744 130 3PX -0.12811 0.39926 0.01895 -0.12227 -0.71762 131 3PY -0.98235 -0.53195 -0.53782 -0.32277 -0.11930 132 3PZ -1.62766 0.71237 -0.35248 -0.16576 -0.19826 133 4XX 0.01346 -0.00819 0.05665 0.03812 0.00523 134 4YY 0.01337 0.00662 0.09897 0.01077 0.02201 135 4ZZ -0.05441 0.04697 -0.10314 -0.01743 0.06201 136 4XY 0.00494 0.00222 -0.11587 -0.00322 0.10786 137 4XZ 0.07256 -0.05901 -0.05857 0.02828 0.04810 138 4YZ 0.00000 -0.01338 -0.01124 0.01288 -0.07956 139 18 H 1S -0.27443 0.11138 -0.16341 -0.03775 0.06822 140 2S -0.18061 0.37456 0.04500 0.12301 -0.14642 141 19 C 1S 0.00000 0.00000 -0.05578 0.00002 -0.00400 142 2S 0.00001 0.00002 -0.81610 0.00026 -0.09665 143 2PX 0.00000 0.00000 -0.15563 0.00004 0.32559 144 2PY 0.22706 0.04513 0.00001 -0.01595 -0.00001 145 2PZ 0.00000 0.00000 -0.00106 0.00000 -0.05378 146 3S -0.00002 -0.00004 1.19003 -0.00040 0.40967 147 3PX 0.00001 0.00000 0.10551 -0.00003 -0.46580 148 3PY -0.79591 -0.01293 -0.00006 -0.09559 0.00002 149 3PZ -0.00001 0.00000 0.18433 -0.00007 -0.24308 150 4XX 0.00000 0.00000 -0.07500 0.00002 -0.14800 151 4YY 0.00000 0.00000 -0.11457 0.00004 0.05474 152 4ZZ 0.00000 0.00000 -0.01151 0.00001 0.03213 153 4XY 0.01788 0.13413 -0.00003 -0.09625 0.00000 154 4XZ 0.00000 0.00000 0.06999 -0.00002 0.15077 155 4YZ -0.07637 0.08390 -0.00002 -0.05226 0.00000 156 20 H 1S 0.00000 0.00000 -0.09907 0.00003 0.23371 157 2S 0.00001 0.00001 -0.43454 0.00015 -0.22652 158 21 H 1S 0.00000 0.00001 -0.10952 0.00003 0.13728 159 2S 0.00001 0.00001 -0.13591 0.00006 -0.46923 160 22 O 1S -0.00433 0.00000 -0.00847 0.00690 0.02049 161 2S 0.37798 0.10179 -0.06987 0.03304 0.39283 162 2PX -0.24000 0.28742 -0.00028 -0.18452 0.16933 163 2PY -0.30161 -0.12356 -0.27699 0.20862 0.01226 164 2PZ 0.03972 0.24104 -0.24216 -0.29830 -0.22248 165 3S -0.38526 -0.04432 0.08829 -0.07243 -1.03456 166 3PX 0.72949 -0.40828 0.02530 0.30930 -0.29773 167 3PY 0.56234 0.26063 0.52597 -0.32295 -0.07263 168 3PZ -0.02984 -0.43195 0.35824 0.38667 0.49612 169 4XX 0.12154 0.12696 -0.01672 -0.04647 0.18154 170 4YY 0.07067 0.01258 -0.03596 0.06330 0.01743 171 4ZZ 0.16706 -0.04856 0.00893 0.03090 0.13774 172 4XY -0.00211 -0.00325 0.02383 0.02471 -0.07144 173 4XZ -0.06804 0.03793 0.01524 -0.06539 -0.05018 174 4YZ -0.01194 -0.00593 -0.07415 -0.01451 -0.00240 175 23 O 1S 0.00433 0.00000 -0.00847 -0.00690 0.02049 176 2S -0.37798 -0.10178 -0.06993 -0.03301 0.39284 177 2PX 0.23999 -0.28741 -0.00015 0.18450 0.16933 178 2PY -0.30163 -0.12357 0.27708 0.20844 -0.01225 179 2PZ -0.03972 -0.24105 -0.24200 0.29844 -0.22246 180 3S 0.38524 0.04431 0.08847 0.07240 -1.03460 181 3PX -0.72948 0.40827 0.02510 -0.30929 -0.29773 182 3PY 0.56237 0.26065 -0.52610 -0.32263 0.07260 183 3PZ 0.02984 0.43196 0.35804 -0.38687 0.49608 184 4XX -0.12154 -0.12696 -0.01671 0.04648 0.18155 185 4YY -0.07067 -0.01258 -0.03600 -0.06328 0.01742 186 4ZZ -0.16706 0.04856 0.00889 -0.03091 0.13775 187 4XY -0.00211 -0.00324 -0.02382 0.02472 0.07144 188 4XZ 0.06804 -0.03793 0.01528 0.06538 -0.05018 189 4YZ -0.01194 -0.00593 0.07414 -0.01456 0.00240 111 112 113 114 115 V V V V V Eigenvalues -- 1.17860 1.19558 1.21593 1.27200 1.28479 1 1 C 1S 0.01323 0.00020 -0.03913 -0.06101 -0.00498 2 2S 0.10514 -0.14068 -0.48566 -0.97070 -0.24675 3 2PX 0.08314 0.17918 -0.13998 0.11046 0.02423 4 2PY -0.01122 -0.09749 -0.00233 -0.08282 -0.03377 5 2PZ 0.12752 -0.00756 -0.05142 0.08521 -0.09119 6 3S -0.39920 -0.74987 2.46962 2.50215 0.16685 7 3PX -0.50850 0.05056 0.47131 -0.61624 -0.02300 8 3PY 0.45032 0.41145 0.95790 -0.37667 0.11627 9 3PZ -1.17698 -0.16130 0.32639 -0.05759 0.16871 10 4XX 0.07716 -0.03759 -0.06500 -0.08836 -0.02783 11 4YY 0.01062 -0.00843 0.00196 -0.07391 -0.00529 12 4ZZ -0.06632 0.00366 0.00780 -0.00121 -0.00377 13 4XY 0.02670 -0.02878 0.03320 0.03114 0.13958 14 4XZ 0.08420 0.06047 -0.04154 -0.01125 0.13167 15 4YZ -0.04547 0.01743 -0.02600 -0.07513 -0.00406 16 2 C 1S 0.00162 -0.04051 -0.02025 0.01447 -0.02905 17 2S -0.06703 -0.63619 -0.49644 0.11747 -0.46191 18 2PX 0.01656 -0.11060 -0.01323 0.03070 0.00696 19 2PY 0.00442 -0.11514 0.22616 0.02699 0.02373 20 2PZ -0.10417 0.07897 -0.07724 -0.01627 -0.05146 21 3S -0.44226 2.23378 1.46735 -0.56198 1.42129 22 3PX 1.08741 0.35079 -0.66500 -1.03231 -0.03727 23 3PY -0.37947 0.35540 -1.75410 -0.18962 -0.00080 24 3PZ 0.71272 -0.62698 0.37234 0.21628 0.49199 25 4XX 0.01318 -0.05598 0.05947 -0.00669 -0.06865 26 4YY -0.01278 -0.00298 -0.16447 -0.00384 -0.03603 27 4ZZ -0.01803 -0.01254 0.03243 0.02735 0.03556 28 4XY -0.09747 -0.05522 0.04639 0.00506 -0.13417 29 4XZ -0.11063 0.01277 0.06656 0.01380 -0.10366 30 4YZ 0.01409 0.01047 0.05392 -0.01824 -0.02531 31 3 C 1S -0.00162 -0.04051 0.02025 0.01447 -0.02906 32 2S 0.06710 -0.63616 0.49644 0.11746 -0.46196 33 2PX -0.01656 -0.11060 0.01324 0.03070 0.00696 34 2PY 0.00442 0.11516 0.22616 -0.02701 -0.02383 35 2PZ 0.10418 0.07897 0.07723 -0.01627 -0.05145 36 3S 0.44206 2.23372 -1.46735 -0.56188 1.42195 37 3PX -1.08737 0.35078 0.66495 -1.03234 -0.03727 38 3PY -0.37940 -0.35553 -1.75410 0.18967 0.00110 39 3PZ -0.71282 -0.62698 -0.37224 0.21627 0.49198 40 4XX -0.01317 -0.05598 -0.05948 -0.00669 -0.06864 41 4YY 0.01278 -0.00297 0.16447 -0.00384 -0.03606 42 4ZZ 0.01802 -0.01254 -0.03243 0.02735 0.03558 43 4XY -0.09746 0.05522 0.04639 -0.00506 0.13417 44 4XZ 0.11063 0.01277 -0.06656 0.01381 -0.10366 45 4YZ 0.01409 -0.01047 0.05392 0.01824 0.02530 46 4 C 1S -0.01322 0.00020 0.03913 -0.06101 -0.00498 47 2S -0.10509 -0.14065 0.48563 -0.97071 -0.24667 48 2PX -0.08315 0.17918 0.13998 0.11046 0.02422 49 2PY -0.01122 0.09748 -0.00233 0.08281 0.03375 50 2PZ -0.12750 -0.00756 0.05142 0.08521 -0.09118 51 3S 0.39911 -0.75000 -2.46952 2.50220 0.16666 52 3PX 0.50849 0.05055 -0.47130 -0.61622 -0.02304 53 3PY 0.45030 -0.41137 0.95793 0.37665 -0.11641 54 3PZ 1.17697 -0.16126 -0.32639 -0.05758 0.16869 55 4XX -0.07716 -0.03759 0.06500 -0.08836 -0.02783 56 4YY -0.01062 -0.00843 -0.00196 -0.07391 -0.00528 57 4ZZ 0.06633 0.00367 -0.00780 -0.00122 -0.00376 58 4XY 0.02669 0.02878 0.03319 -0.03114 -0.13959 59 4XZ -0.08420 0.06046 0.04155 -0.01125 0.13167 60 4YZ -0.04546 -0.01743 -0.02600 0.07513 0.00407 61 5 H 1S 0.30574 0.03198 -0.23819 -0.17766 0.01433 62 2S 0.34331 0.14753 -0.32168 -0.09318 -0.13717 63 6 H 1S -0.18360 0.03860 -0.08689 -0.21380 0.02065 64 2S -0.08960 0.00991 -0.07101 -0.49550 0.11332 65 7 H 1S -0.30572 0.03197 0.23818 -0.17767 0.01437 66 2S -0.34329 0.14754 0.32165 -0.09319 -0.13710 67 8 H 1S 0.18361 0.03861 0.08689 -0.21380 0.02068 68 2S 0.08961 0.00993 0.07101 -0.49550 0.11338 69 9 C 1S 0.01703 0.01218 0.01251 0.00233 0.02327 70 2S 0.35642 0.20385 0.35149 0.02484 0.41292 71 2PX -0.04333 -0.01259 -0.00464 -0.02647 -0.04961 72 2PY 0.02344 0.02816 0.07405 -0.01432 -0.00245 73 2PZ 0.03984 -0.02042 0.01863 -0.01222 -0.05178 74 3S -1.12241 -0.28936 -0.01540 -0.13077 -1.20578 75 3PX 0.12428 -0.06243 0.04304 0.06187 0.03073 76 3PY 0.20658 -0.22570 1.27314 0.12883 0.26267 77 3PZ -0.47513 0.41951 -0.67381 -0.04863 0.46346 78 4XX -0.01954 -0.03967 -0.02719 0.01690 -0.10366 79 4YY 0.00541 0.04002 0.01349 0.00083 0.07076 80 4ZZ 0.06662 0.02666 0.06332 -0.01325 0.04863 81 4XY -0.02035 -0.00896 0.01109 0.23872 0.04853 82 4XZ 0.09763 -0.02192 -0.06930 -0.10516 0.09513 83 4YZ -0.03474 -0.00224 -0.02244 0.01914 0.01352 84 10 H 1S 0.24287 -0.13015 0.37177 0.05234 0.04572 85 2S 0.33007 -0.12875 0.50256 0.05061 0.03768 86 11 C 1S -0.01703 0.01218 -0.01250 0.00233 0.02327 87 2S -0.35649 0.20385 -0.35147 0.02485 0.41306 88 2PX 0.04334 -0.01259 0.00464 -0.02647 -0.04961 89 2PY 0.02344 -0.02816 0.07405 0.01431 0.00243 90 2PZ -0.03984 -0.02041 -0.01863 -0.01222 -0.05182 91 3S 1.12262 -0.28944 0.01532 -0.13080 -1.20618 92 3PX -0.12429 -0.06242 -0.04303 0.06186 0.03070 93 3PY 0.20662 0.22578 1.27314 -0.12884 -0.26259 94 3PZ 0.47504 0.41950 0.67380 -0.04858 0.46389 95 4XX 0.01955 -0.03967 0.02719 0.01690 -0.10367 96 4YY -0.00542 0.04002 -0.01349 0.00083 0.07077 97 4ZZ -0.06662 0.02665 -0.06332 -0.01325 0.04865 98 4XY -0.02035 0.00896 0.01108 -0.23872 -0.04852 99 4XZ -0.09763 -0.02193 0.06930 -0.10516 0.09513 100 4YZ -0.03475 0.00224 -0.02244 -0.01914 -0.01353 101 12 H 1S -0.24287 -0.13016 -0.37176 0.05233 0.04567 102 2S -0.33008 -0.12875 -0.50255 0.05060 0.03759 103 13 H 1S 0.08364 -0.17819 0.45825 0.03525 -0.14753 104 2S 0.12382 -0.07841 0.72464 -0.03996 -0.19272 105 14 H 1S -0.08364 -0.17822 -0.45825 0.03527 -0.14743 106 2S -0.12381 -0.07845 -0.72465 -0.03993 -0.19253 107 15 C 1S 0.03641 0.00943 0.01692 0.04107 -0.00498 108 2S 0.47945 0.09239 0.21275 0.78248 -0.21264 109 2PX -0.14102 0.06120 -0.01830 0.15650 0.00146 110 2PY 0.12597 0.08512 -0.02740 -0.04913 -0.04159 111 2PZ 0.20535 -0.19383 -0.16831 -0.04308 -0.02818 112 3S -1.62552 -0.85428 -1.17935 -1.62209 0.46177 113 3PX -0.01923 -0.89673 -0.15776 -0.36840 -0.23369 114 3PY -0.47166 -0.42356 1.39811 -0.22108 0.22542 115 3PZ -1.32991 0.29374 1.30403 0.08636 -0.03816 116 4XX 0.12483 0.02583 -0.00403 0.12479 0.03171 117 4YY 0.01105 -0.01258 -0.01445 0.04026 -0.02469 118 4ZZ -0.07206 0.00308 0.05777 -0.03246 -0.02315 119 4XY 0.04180 -0.00606 -0.05520 0.03817 -0.20188 120 4XZ -0.03966 0.02521 -0.00530 0.01050 0.10779 121 4YZ 0.00801 -0.04253 -0.07728 -0.11613 -0.07755 122 16 H 1S -0.09346 0.10287 0.23520 0.13327 -0.02963 123 2S -0.04689 0.35565 0.27768 0.42398 -0.13232 124 17 C 1S -0.03641 0.00942 -0.01692 0.04107 -0.00498 125 2S -0.47946 0.09234 -0.21276 0.78246 -0.21274 126 2PX 0.14102 0.06120 0.01830 0.15650 0.00142 127 2PY 0.12595 -0.08513 -0.02739 0.04913 0.04158 128 2PZ -0.20534 -0.19383 0.16831 -0.04309 -0.02820 129 3S 1.62557 -0.85409 1.17939 -1.62208 0.46186 130 3PX 0.01921 -0.89674 0.15779 -0.36834 -0.23329 131 3PY -0.47159 0.42368 1.39805 0.22107 -0.22543 132 3PZ 1.32995 0.29374 -1.30406 0.08638 -0.03821 133 4XX -0.12484 0.02582 0.00403 0.12478 0.03169 134 4YY -0.01106 -0.01258 0.01444 0.04027 -0.02469 135 4ZZ 0.07208 0.00308 -0.05777 -0.03247 -0.02315 136 4XY 0.04181 0.00606 -0.05519 -0.03817 0.20188 137 4XZ 0.03966 0.02521 0.00530 0.01051 0.10779 138 4YZ 0.00801 0.04253 -0.07728 0.11613 0.07756 139 18 H 1S 0.09348 0.10286 -0.23521 0.13327 -0.02967 140 2S 0.04687 0.35564 -0.27769 0.42398 -0.13236 141 19 C 1S 0.00000 0.05054 0.00000 0.01558 -0.02725 142 2S 0.00004 0.70827 -0.00002 0.32442 -0.49250 143 2PX 0.00002 -0.03080 0.00000 -0.04221 -0.06589 144 2PY 0.13555 0.00000 -0.02087 0.00000 -0.00001 145 2PZ 0.00000 0.07178 0.00000 -0.03781 -0.08350 146 3S -0.00004 -1.99034 0.00003 -1.10884 0.88291 147 3PX -0.00003 -0.43909 0.00002 0.15805 0.29666 148 3PY -0.60369 0.00001 0.03245 -0.00002 -0.00007 149 3PZ -0.00001 -0.64788 0.00002 0.37968 0.17775 150 4XX 0.00000 -0.01914 0.00000 0.04612 -0.11760 151 4YY 0.00001 -0.03226 0.00000 -0.01615 0.11258 152 4ZZ 0.00000 0.15526 -0.00001 -0.02000 -0.08231 153 4XY -0.00107 0.00000 0.01540 -0.00001 -0.00002 154 4XZ 0.00000 -0.07380 0.00001 0.03404 0.24036 155 4YZ -0.00145 0.00000 -0.02473 0.00000 0.00000 156 20 H 1S 0.00001 0.33037 -0.00001 0.04504 -0.11326 157 2S 0.00002 0.53394 -0.00001 0.01244 -0.20981 158 21 H 1S 0.00001 -0.01984 0.00000 0.14223 -0.01469 159 2S -0.00001 0.24224 0.00000 0.26562 -0.00811 160 22 O 1S 0.00711 -0.00426 -0.01278 -0.01587 0.02190 161 2S 0.14351 -0.04253 -0.14419 -0.13053 0.20365 162 2PX -0.18750 -0.14913 0.00230 0.14102 0.02624 163 2PY -0.20676 0.15192 -0.03457 -0.01065 -0.16725 164 2PZ 0.12966 -0.36590 0.03202 0.08751 -0.05877 165 3S -0.92115 0.13925 0.58833 0.65075 -0.86438 166 3PX 0.17147 0.13477 0.18838 -0.25101 -0.16551 167 3PY 0.34206 -0.22913 -0.01673 0.14443 0.20991 168 3PZ -0.36364 0.78026 0.04109 -0.14291 0.08861 169 4XX 0.04384 -0.05871 -0.05252 -0.07987 0.10827 170 4YY -0.00930 0.07309 -0.07298 -0.03761 -0.12313 171 4ZZ 0.09341 -0.06852 -0.00627 -0.03604 0.24222 172 4XY -0.07709 -0.03389 -0.00921 0.05675 -0.09615 173 4XZ 0.08527 -0.00809 0.00495 -0.02490 -0.04989 174 4YZ 0.04483 -0.08679 -0.05110 0.01079 0.01497 175 23 O 1S -0.00711 -0.00426 0.01278 -0.01587 0.02190 176 2S -0.14349 -0.04251 0.14419 -0.13052 0.20373 177 2PX 0.18751 -0.14914 -0.00229 0.14104 0.02630 178 2PY -0.20679 -0.15193 -0.03455 0.01065 0.16726 179 2PZ -0.12963 -0.36591 -0.03200 0.08750 -0.05884 180 3S 0.92112 0.13922 -0.58835 0.65074 -0.86464 181 3PX -0.17148 0.13479 -0.18841 -0.25106 -0.16572 182 3PY 0.34212 0.22915 -0.01677 -0.14444 -0.20993 183 3PZ 0.36360 0.78026 -0.04111 -0.14287 0.08880 184 4XX -0.04383 -0.05870 0.05252 -0.07987 0.10831 185 4YY 0.00931 0.07310 0.07297 -0.03761 -0.12310 186 4ZZ -0.09341 -0.06851 0.00628 -0.03604 0.24222 187 4XY -0.07709 0.03388 -0.00922 -0.05675 0.09615 188 4XZ -0.08527 -0.00810 -0.00495 -0.02490 -0.04990 189 4YZ 0.04482 0.08679 -0.05111 -0.01078 -0.01494 116 117 118 119 120 V V V V V Eigenvalues -- 1.30088 1.38527 1.39304 1.47963 1.49597 1 1 C 1S 0.02377 0.00501 -0.01358 0.03319 0.02097 2 2S 0.45645 0.07536 -0.12432 0.41636 0.39901 3 2PX -0.00562 0.06124 -0.03287 -0.05758 -0.17645 4 2PY 0.05068 -0.02401 -0.00644 0.02066 0.08663 5 2PZ 0.06859 0.03293 0.07263 -0.01348 -0.02669 6 3S -1.34695 -0.57077 0.55660 -1.19787 -0.44822 7 3PX -0.14059 -0.43473 -0.09017 0.12004 0.25131 8 3PY 0.46414 -0.44028 -0.17064 -0.29876 -0.09627 9 3PZ -0.26830 -0.60851 -0.05400 0.24654 0.06870 10 4XX 0.01453 0.05296 0.01690 0.00288 -0.02246 11 4YY 0.02882 -0.01428 -0.00847 0.00385 0.03777 12 4ZZ -0.00931 -0.03483 -0.02884 0.03248 0.02369 13 4XY 0.05363 -0.06961 0.06191 0.00014 0.07602 14 4XZ 0.04365 0.02947 0.04194 -0.03904 -0.01448 15 4YZ -0.02540 -0.00063 0.01588 -0.00041 -0.05416 16 2 C 1S -0.01272 0.00150 0.04481 0.00395 0.01768 17 2S -0.07540 -0.05278 0.77770 0.09497 0.13581 18 2PX -0.00029 -0.00015 -0.15401 0.08514 0.05921 19 2PY 0.33722 -0.11514 -0.01012 0.17433 0.00074 20 2PZ 0.07229 -0.08086 0.01642 -0.00013 -0.00600 21 3S 2.28417 -0.25371 -2.02779 0.31532 -0.69105 22 3PX 0.29552 0.43948 0.14553 -0.05718 0.31791 23 3PY -0.77192 0.76447 0.16262 -0.48599 -0.10080 24 3PZ -0.09283 0.87149 -0.29668 0.18931 0.56970 25 4XX 0.01047 -0.08682 0.01991 0.02484 0.00659 26 4YY -0.05596 0.03880 0.02970 -0.03595 0.00806 27 4ZZ 0.07551 0.03545 0.02246 0.03862 0.00875 28 4XY -0.06072 0.05878 -0.06831 0.08085 -0.08634 29 4XZ -0.03897 0.04692 -0.02000 0.00442 -0.07804 30 4YZ 0.03575 -0.06721 -0.03161 0.05355 -0.08595 31 3 C 1S 0.01271 -0.00151 0.04481 -0.00395 0.01768 32 2S 0.07528 0.05263 0.77772 -0.09502 0.13581 33 2PX 0.00029 0.00017 -0.15401 -0.08515 0.05919 34 2PY 0.33721 -0.11514 0.01011 0.17433 -0.00071 35 2PZ -0.07231 0.08086 0.01644 0.00013 -0.00599 36 3S -2.28380 0.25412 -2.02777 -0.31512 -0.69110 37 3PX -0.29555 -0.43950 0.14547 0.05712 0.31792 38 3PY -0.77191 0.76449 -0.16255 -0.48602 0.10074 39 3PZ 0.09296 -0.87147 -0.29681 -0.18940 0.56963 40 4XX -0.01049 0.08681 0.01993 -0.02484 0.00658 41 4YY 0.05595 -0.03881 0.02970 0.03595 0.00807 42 4ZZ -0.07550 -0.03545 0.02245 -0.03862 0.00874 43 4XY -0.06068 0.05877 0.06832 0.08083 0.08636 44 4XZ 0.03894 -0.04692 -0.02001 -0.00440 -0.07804 45 4YZ 0.03575 -0.06721 0.03160 0.05353 0.08596 46 4 C 1S -0.02377 -0.00501 -0.01358 -0.03319 0.02097 47 2S -0.45654 -0.07535 -0.12433 -0.41641 0.39894 48 2PX 0.00562 -0.06122 -0.03288 0.05761 -0.17644 49 2PY 0.05069 -0.02401 0.00643 0.02067 -0.08663 50 2PZ -0.06862 -0.03294 0.07262 0.01349 -0.02669 51 3S 1.34705 0.57069 0.55667 1.19791 -0.44803 52 3PX 0.14057 0.43472 -0.09011 -0.12007 0.25130 53 3PY 0.46412 -0.44031 0.17058 -0.29878 0.09620 54 3PZ 0.26835 0.60851 -0.05392 -0.24655 0.06867 55 4XX -0.01454 -0.05296 0.01689 -0.00287 -0.02246 56 4YY -0.02883 0.01428 -0.00846 -0.00386 0.03778 57 4ZZ 0.00931 0.03483 -0.02883 -0.03248 0.02368 58 4XY 0.05359 -0.06960 -0.06192 0.00015 -0.07602 59 4XZ -0.04362 -0.02947 0.04193 0.03905 -0.01447 60 4YZ -0.02540 -0.00063 -0.01588 -0.00043 0.05416 61 5 H 1S 0.22525 0.11393 -0.03494 0.08951 0.07315 62 2S 0.36023 0.16350 -0.04919 0.01830 -0.10661 63 6 H 1S 0.13805 -0.13270 -0.03951 0.17109 0.09220 64 2S 0.24674 -0.08934 -0.17041 0.15140 0.11573 65 7 H 1S -0.22525 -0.11392 -0.03495 -0.08952 0.07313 66 2S -0.36028 -0.16348 -0.04921 -0.01828 -0.10661 67 8 H 1S -0.13805 0.13270 -0.03949 -0.17110 0.09217 68 2S -0.24671 0.08936 -0.17040 -0.15142 0.11571 69 9 C 1S 0.02136 -0.00065 -0.01735 0.00938 -0.00416 70 2S 0.52589 -0.01055 -0.07860 0.24814 -0.16573 71 2PX 0.01872 -0.06499 -0.05780 0.00021 -0.00419 72 2PY 0.05907 -0.02072 0.00377 0.02942 -0.05903 73 2PZ -0.16803 0.04957 -0.07359 -0.08442 0.09173 74 3S -1.80401 -0.38574 0.80260 -0.79013 -0.16737 75 3PX -0.12480 0.01846 0.03737 0.00028 -0.07968 76 3PY -0.59239 0.36256 -0.26752 -0.27411 0.36270 77 3PZ 1.74805 0.04617 -0.30660 0.79647 -0.27074 78 4XX -0.02363 0.00226 0.05478 -0.03979 0.07104 79 4YY 0.00629 0.00338 -0.03207 0.00352 -0.04250 80 4ZZ 0.06450 -0.02017 -0.05019 0.04102 -0.00636 81 4XY -0.00913 -0.02403 0.04628 -0.00290 0.20745 82 4XZ 0.03776 -0.01881 -0.04686 -0.00046 0.15473 83 4YZ 0.06329 -0.01031 0.06351 0.03177 -0.03772 84 10 H 1S -0.25156 0.06965 0.00044 -0.10995 0.07995 85 2S -0.46988 0.13286 -0.00444 -0.24172 0.19690 86 11 C 1S -0.02135 0.00065 -0.01735 -0.00937 -0.00416 87 2S -0.52578 0.01057 -0.07859 -0.24811 -0.16576 88 2PX -0.01874 0.06500 -0.05779 -0.00020 -0.00419 89 2PY 0.05907 -0.02072 -0.00378 0.02941 0.05904 90 2PZ 0.16801 -0.04956 -0.07359 0.08441 0.09174 91 3S 1.80370 0.38559 0.80262 0.79015 -0.16727 92 3PX 0.12480 -0.01847 0.03737 -0.00027 -0.07968 93 3PY -0.59250 0.36251 0.26760 -0.27407 -0.36271 94 3PZ -1.74791 -0.04612 -0.30662 -0.79641 -0.27085 95 4XX 0.02360 -0.00227 0.05478 0.03978 0.07105 96 4YY -0.00626 -0.00337 -0.03207 -0.00352 -0.04250 97 4ZZ -0.06449 0.02018 -0.05018 -0.04102 -0.00637 98 4XY -0.00916 -0.02403 -0.04629 -0.00285 -0.20745 99 4XZ -0.03774 0.01881 -0.04685 0.00043 0.15474 100 4YZ 0.06328 -0.01030 -0.06351 0.03176 0.03772 101 12 H 1S 0.25157 -0.06965 0.00043 0.10994 0.07996 102 2S 0.46989 -0.13286 -0.00446 0.24169 0.19693 103 13 H 1S 0.30363 -0.14554 0.26946 0.08540 0.05452 104 2S 0.59832 -0.23860 0.34333 0.27551 -0.00710 105 14 H 1S -0.30367 0.14548 0.26947 -0.08542 0.05450 106 2S -0.59837 0.23853 0.34335 -0.27551 -0.00715 107 15 C 1S -0.02074 0.01678 0.01758 -0.00430 -0.03098 108 2S -0.34516 0.34227 0.34813 -0.19931 -0.36748 109 2PX -0.12801 0.01395 0.11500 0.03264 -0.08235 110 2PY 0.05809 0.01963 -0.07253 -0.01677 0.00288 111 2PZ 0.00524 0.03263 0.02585 0.04076 0.11841 112 3S 0.35061 -1.02808 -0.87697 0.61745 1.46354 113 3PX 1.46469 0.36854 0.38065 -0.68025 0.56422 114 3PY -0.16880 -1.38660 -0.08375 0.13131 0.49624 115 3PZ -0.54153 -0.09711 -0.09717 -0.46766 -0.30449 116 4XX -0.04857 -0.09774 -0.02838 0.05016 0.19660 117 4YY -0.01734 0.02391 0.03861 -0.01561 -0.01151 118 4ZZ -0.01394 0.07224 -0.00067 -0.03211 -0.22732 119 4XY -0.00340 -0.00884 -0.04775 -0.11901 0.07582 120 4XZ 0.00915 0.02768 0.12287 0.05747 0.05240 121 4YZ -0.01332 0.02483 -0.03145 0.05118 -0.17890 122 16 H 1S -0.19821 0.16134 0.07907 -0.11240 -0.22984 123 2S -0.20433 0.33452 0.12410 -0.27637 -0.35015 124 17 C 1S 0.02074 -0.01678 0.01758 0.00431 -0.03098 125 2S 0.34512 -0.34230 0.34806 0.19940 -0.36742 126 2PX 0.12802 -0.01397 0.11499 -0.03263 -0.08236 127 2PY 0.05810 0.01962 0.07253 -0.01677 -0.00289 128 2PZ -0.00525 -0.03264 0.02585 -0.04078 0.11841 129 3S -0.35054 1.02816 -0.87675 -0.61778 1.46334 130 3PX -1.46478 -0.36865 0.38060 0.68017 0.56434 131 3PY -0.16882 -1.38659 0.08357 0.13141 -0.49629 132 3PZ 0.54152 0.09717 -0.09716 0.46770 -0.30439 133 4XX 0.04858 0.09774 -0.02837 -0.05020 0.19659 134 4YY 0.01733 -0.02391 0.03861 0.01561 -0.01151 135 4ZZ 0.01394 -0.07224 -0.00068 0.03216 -0.22732 136 4XY -0.00334 -0.00884 0.04775 -0.11899 -0.07584 137 4XZ -0.00912 -0.02770 0.12286 -0.05748 0.05240 138 4YZ -0.01329 0.02482 0.03145 0.05114 0.17891 139 18 H 1S 0.19821 -0.16134 0.07904 0.11245 -0.22982 140 2S 0.20431 -0.33452 0.12405 0.27644 -0.35010 141 19 C 1S 0.00000 0.00000 -0.05416 0.00000 0.00926 142 2S -0.00005 0.00006 -0.84858 -0.00001 0.13453 143 2PX -0.00001 0.00000 0.00071 0.00000 -0.01846 144 2PY 0.05893 0.27394 0.00002 -0.05522 0.00000 145 2PZ -0.00001 -0.00001 0.01850 -0.00001 0.10833 146 3S 0.00007 -0.00023 3.09696 0.00010 -0.85346 147 3PX 0.00004 0.00002 -0.03606 0.00001 -0.06076 148 3PY 0.37828 1.43282 0.00012 -0.14818 0.00001 149 3PZ 0.00004 0.00007 -0.64374 0.00003 -0.21421 150 4XX -0.00001 0.00001 -0.13665 0.00000 -0.03277 151 4YY 0.00001 0.00000 0.05301 0.00001 -0.07290 152 4ZZ -0.00001 -0.00001 0.07759 -0.00001 0.06995 153 4XY 0.14006 0.10908 0.00001 -0.36381 -0.00004 154 4XZ 0.00003 0.00001 -0.07961 0.00001 -0.13432 155 4YZ 0.04570 -0.21194 -0.00002 -0.38242 -0.00004 156 20 H 1S -0.00001 0.00001 -0.19963 -0.00001 0.10453 157 2S -0.00003 0.00001 -0.27119 -0.00003 0.20089 158 21 H 1S 0.00000 0.00003 -0.33666 -0.00001 0.10677 159 2S 0.00001 0.00004 -0.45441 0.00000 0.08190 160 22 O 1S 0.01927 -0.02307 0.00112 -0.01144 -0.00868 161 2S 0.35298 -0.41474 -0.08521 -0.18949 -0.08157 162 2PX 0.17368 0.26438 -0.38608 -0.00565 0.04514 163 2PY -0.02136 -0.26035 0.08145 -0.05856 -0.04360 164 2PZ -0.22087 -0.27871 -0.02534 0.09748 -0.06431 165 3S -1.12993 0.87789 -0.12467 0.62120 0.32629 166 3PX -0.65707 -1.13758 1.22237 0.13715 -0.19130 167 3PY 0.05144 0.89465 -0.42236 0.07025 0.22918 168 3PZ 0.56992 0.88862 -0.15025 -0.45404 0.31995 169 4XX 0.15434 -0.11570 -0.08084 -0.19629 -0.19267 170 4YY 0.12016 -0.25439 -0.03564 -0.02530 0.13440 171 4ZZ 0.02532 0.03881 0.06116 0.07889 -0.03002 172 4XY -0.02058 0.05961 -0.11082 0.23963 0.05462 173 4XZ -0.04143 0.04269 -0.01636 0.07189 -0.19981 174 4YZ -0.08935 -0.04234 -0.07456 0.21693 -0.16160 175 23 O 1S -0.01926 0.02307 0.00112 0.01144 -0.00868 176 2S -0.35294 0.41476 -0.08513 0.18950 -0.08152 177 2PX -0.17367 -0.26431 -0.38613 0.00564 0.04513 178 2PY -0.02131 -0.26033 -0.08149 -0.05857 0.04358 179 2PZ 0.22086 0.27872 -0.02529 -0.09746 -0.06432 180 3S 1.12975 -0.87791 -0.12485 -0.62121 0.32612 181 3PX 0.65701 1.13738 1.22256 -0.13709 -0.19129 182 3PY 0.05137 0.89458 0.42250 0.07030 -0.22913 183 3PZ -0.56992 -0.88863 -0.15040 0.45396 0.32001 184 4XX -0.15432 0.11573 -0.08082 0.19632 -0.19263 185 4YY -0.12019 0.25439 -0.03559 0.02527 0.13441 186 4ZZ -0.02525 -0.03881 0.06115 -0.07889 -0.03004 187 4XY -0.02055 0.05960 0.11083 0.23964 -0.05456 188 4XZ 0.04142 -0.04269 -0.01637 -0.07185 -0.19982 189 4YZ -0.08936 -0.04236 0.07455 0.21690 0.16165 121 122 123 124 125 V V V V V Eigenvalues -- 1.50325 1.56646 1.61879 1.63617 1.68134 1 1 C 1S -0.03751 0.01806 0.01439 0.04385 -0.00135 2 2S -0.40177 0.26654 0.21518 0.57960 -0.05878 3 2PX -0.06152 0.02318 0.06360 -0.04950 0.02100 4 2PY -0.05474 -0.04799 0.02344 0.07086 -0.04213 5 2PZ 0.02891 0.03288 0.08321 0.04601 -0.03736 6 3S 1.62886 -1.32450 -0.56483 -1.52770 0.00862 7 3PX -0.35365 0.07789 -0.21844 0.42247 0.03657 8 3PY -0.32927 -0.16648 0.21795 0.27589 0.14860 9 3PZ 0.14352 -0.24237 -0.51277 -0.17287 0.21670 10 4XX -0.01129 0.02231 0.27533 -0.08047 -0.10976 11 4YY -0.01628 -0.02045 -0.03650 0.06394 0.00235 12 4ZZ -0.00789 0.00591 -0.22287 0.05102 0.11799 13 4XY 0.05450 -0.09426 0.02231 0.01829 -0.23332 14 4XZ 0.06728 -0.00402 0.06108 -0.04917 -0.14020 15 4YZ 0.03069 0.06058 0.33665 -0.06727 -0.10669 16 2 C 1S 0.02667 -0.01122 -0.02464 -0.07249 -0.01603 17 2S 0.26611 0.07152 -0.25051 -0.81673 -0.07243 18 2PX 0.11770 -0.12489 -0.04298 -0.01027 -0.02963 19 2PY 0.04112 0.02243 0.09549 0.03950 0.08147 20 2PZ -0.01235 0.08288 -0.04896 0.03177 -0.10443 21 3S -1.11936 0.86253 1.01261 3.19378 0.56859 22 3PX -0.84189 0.40380 0.26475 -0.45795 -0.23693 23 3PY -0.38668 0.46366 -0.76095 -0.39291 -0.47670 24 3PZ 0.39165 -0.31558 0.39616 -0.50681 -0.31932 25 4XX -0.04673 -0.06533 -0.14215 0.07922 -0.07857 26 4YY -0.02207 0.00948 -0.07453 -0.05329 -0.01821 27 4ZZ 0.09274 0.05104 0.20240 -0.07146 0.07154 28 4XY 0.01802 0.24654 0.04964 0.06398 0.09702 29 4XZ 0.12625 0.21522 -0.06416 0.09295 0.02101 30 4YZ -0.08596 0.09049 -0.20944 0.06894 0.11639 31 3 C 1S 0.02667 0.01122 -0.02464 -0.07249 -0.01603 32 2S 0.26612 -0.07149 -0.25051 -0.81672 -0.07244 33 2PX 0.11769 0.12489 -0.04299 -0.01027 -0.02962 34 2PY -0.04112 0.02243 -0.09549 -0.03950 -0.08146 35 2PZ -0.01234 -0.08288 -0.04895 0.03177 -0.10442 36 3S -1.11935 -0.86266 1.01265 3.19379 0.56860 37 3PX -0.84190 -0.40382 0.26474 -0.45796 -0.23694 38 3PY 0.38669 0.46367 0.76087 0.39288 0.47666 39 3PZ 0.39162 0.31561 0.39616 -0.50680 -0.31935 40 4XX -0.04673 0.06533 -0.14216 0.07922 -0.07858 41 4YY -0.02207 -0.00948 -0.07451 -0.05329 -0.01821 42 4ZZ 0.09274 -0.05104 0.20239 -0.07146 0.07154 43 4XY -0.01803 0.24654 -0.04963 -0.06397 -0.09700 44 4XZ 0.12626 -0.21523 -0.06417 0.09294 0.02100 45 4YZ 0.08596 0.09050 0.20945 -0.06894 -0.11639 46 4 C 1S -0.03751 -0.01806 0.01439 0.04385 -0.00135 47 2S -0.40178 -0.26656 0.21513 0.57962 -0.05879 48 2PX -0.06151 -0.02318 0.06360 -0.04951 0.02099 49 2PY 0.05474 -0.04799 -0.02344 -0.07086 0.04213 50 2PZ 0.02891 -0.03287 0.08321 0.04600 -0.03737 51 3S 1.62887 1.32459 -0.56470 -1.52777 0.00865 52 3PX -0.35364 -0.07792 -0.21843 0.42250 0.03663 53 3PY 0.32928 -0.16645 -0.21798 -0.27586 -0.14860 54 3PZ 0.14353 0.24237 -0.51273 -0.17282 0.21681 55 4XX -0.01129 -0.02231 0.27533 -0.08047 -0.10976 56 4YY -0.01628 0.02046 -0.03651 0.06394 0.00235 57 4ZZ -0.00789 -0.00591 -0.22286 0.05102 0.11799 58 4XY -0.05450 -0.09427 -0.02231 -0.01829 0.23331 59 4XZ 0.06728 0.00403 0.06109 -0.04917 -0.14020 60 4YZ -0.03069 0.06058 -0.33666 0.06727 0.10670 61 5 H 1S -0.13283 0.09347 0.13044 0.18647 -0.05642 62 2S -0.12768 0.14548 0.30033 0.14922 -0.03818 63 6 H 1S -0.16749 0.02433 -0.03923 0.18678 0.00670 64 2S -0.14893 0.02037 -0.10373 0.03800 0.10951 65 7 H 1S -0.13283 -0.09348 0.13042 0.18647 -0.05645 66 2S -0.12769 -0.14548 0.30031 0.14921 -0.03822 67 8 H 1S -0.16749 -0.02434 -0.03924 0.18679 0.00671 68 2S -0.14892 -0.02039 -0.10373 0.03802 0.10954 69 9 C 1S 0.00208 0.01275 -0.00030 -0.01047 0.00340 70 2S -0.03718 0.26239 -0.30901 -0.18967 -0.01436 71 2PX 0.16393 -0.11120 -0.06549 -0.05486 0.03271 72 2PY -0.04218 -0.00150 -0.11847 -0.06477 0.04159 73 2PZ 0.00322 -0.05788 0.16747 0.17410 -0.03717 74 3S -0.13142 -1.53897 -0.48460 -0.22282 0.17728 75 3PX 0.03947 -0.00545 0.06163 0.13740 -0.00940 76 3PY 0.30016 -1.05192 0.89522 0.39572 -0.04793 77 3PZ -0.21215 0.97348 -0.53310 -0.15237 -0.08298 78 4XX 0.05044 -0.01527 0.07784 -0.02107 -0.12721 79 4YY -0.00907 -0.01384 -0.00995 -0.01823 0.02753 80 4ZZ -0.02808 0.01251 -0.05325 0.02589 0.07010 81 4XY -0.47431 -0.05643 0.08272 -0.03003 -0.00145 82 4XZ 0.02666 -0.26896 -0.05090 -0.15470 0.12330 83 4YZ -0.01631 0.02324 -0.01722 -0.14002 0.14742 84 10 H 1S 0.13298 -0.19770 0.26488 -0.04477 0.09251 85 2S 0.14183 -0.38151 0.43101 0.20569 -0.05067 86 11 C 1S 0.00209 -0.01275 -0.00030 -0.01047 0.00340 87 2S -0.03717 -0.26240 -0.30898 -0.18966 -0.01436 88 2PX 0.16393 0.11121 -0.06549 -0.05486 0.03271 89 2PY 0.04218 -0.00150 0.11848 0.06477 -0.04159 90 2PZ 0.00321 0.05789 0.16747 0.17409 -0.03717 91 3S -0.13148 1.53898 -0.48479 -0.22289 0.17722 92 3PX 0.03946 0.00544 0.06161 0.13739 -0.00942 93 3PY -0.30012 -1.05195 -0.89514 -0.39569 0.04797 94 3PZ -0.21211 -0.97347 -0.53297 -0.15231 -0.08295 95 4XX 0.05044 0.01528 0.07783 -0.02108 -0.12721 96 4YY -0.00907 0.01384 -0.00995 -0.01823 0.02752 97 4ZZ -0.02808 -0.01251 -0.05324 0.02589 0.07011 98 4XY 0.47431 -0.05641 -0.08273 0.03003 0.00144 99 4XZ 0.02664 0.26897 -0.05089 -0.15469 0.12332 100 4YZ 0.01631 0.02324 0.01722 0.14001 -0.14742 101 12 H 1S 0.13297 0.19770 0.26486 -0.04478 0.09250 102 2S 0.14182 0.38151 0.43097 0.20567 -0.05068 103 13 H 1S 0.05361 -0.02693 -0.23620 -0.42403 -0.12858 104 2S -0.06269 -0.11388 -0.38281 -0.37612 -0.23387 105 14 H 1S 0.05361 0.02694 -0.23621 -0.42403 -0.12858 106 2S -0.06269 0.11389 -0.38284 -0.37612 -0.23388 107 15 C 1S 0.00672 0.01073 0.01168 0.06443 0.01538 108 2S 0.11359 0.08026 0.22985 0.71132 0.01519 109 2PX 0.01938 -0.03634 0.12346 -0.12204 0.00627 110 2PY -0.03260 0.03221 0.00378 -0.02923 0.19576 111 2PZ 0.00145 0.07815 0.04429 0.04489 0.04554 112 3S -0.11406 0.07966 -0.20769 -3.11218 -0.61901 113 3PX 0.02641 0.20132 -0.20700 0.52105 -0.18640 114 3PY -0.05648 0.50163 -0.15831 -0.93744 -0.69319 115 3PZ 0.01665 -0.25374 -0.05105 -0.60905 -0.10101 116 4XX 0.14207 0.12338 -0.01610 -0.01045 -0.03833 117 4YY -0.02901 -0.03498 0.03540 0.06823 0.16132 118 4ZZ -0.11268 -0.06435 -0.01087 -0.02634 -0.11950 119 4XY 0.04343 -0.10329 0.11357 0.00188 0.01234 120 4XZ 0.11429 0.06558 -0.04723 0.09796 -0.07207 121 4YZ -0.12724 -0.12951 -0.04473 -0.12668 -0.21736 122 16 H 1S 0.05831 -0.09418 0.03932 0.25292 0.07671 123 2S 0.04732 -0.18897 0.01566 0.19472 0.04686 124 17 C 1S 0.00672 -0.01073 0.01168 0.06443 0.01538 125 2S 0.11359 -0.08027 0.22985 0.71133 0.01521 126 2PX 0.01938 0.03635 0.12346 -0.12204 0.00627 127 2PY 0.03260 0.03222 -0.00378 0.02923 -0.19575 128 2PZ 0.00145 -0.07815 0.04429 0.04489 0.04554 129 3S -0.11407 -0.07959 -0.20764 -3.11217 -0.61903 130 3PX 0.02641 -0.20132 -0.20698 0.52103 -0.18645 131 3PY 0.05644 0.50160 0.15836 0.93744 0.69319 132 3PZ 0.01664 0.25375 -0.05105 -0.60905 -0.10099 133 4XX 0.14207 -0.12337 -0.01610 -0.01045 -0.03834 134 4YY -0.02900 0.03497 0.03540 0.06824 0.16133 135 4ZZ -0.11269 0.06435 -0.01087 -0.02634 -0.11950 136 4XY -0.04342 -0.10329 -0.11357 -0.00188 -0.01235 137 4XZ 0.11430 -0.06558 -0.04722 0.09796 -0.07208 138 4YZ 0.12724 -0.12951 0.04473 0.12667 0.21735 139 18 H 1S 0.05831 0.09418 0.03932 0.25292 0.07672 140 2S 0.04731 0.18897 0.01567 0.19472 0.04688 141 19 C 1S 0.00887 0.00000 -0.01157 -0.03472 -0.04005 142 2S 0.19943 0.00002 -0.07228 -0.28430 -0.53827 143 2PX 0.08695 0.00000 0.10207 -0.03972 0.08951 144 2PY 0.00000 -0.04704 -0.00001 0.00000 0.00000 145 2PZ 0.01503 0.00000 -0.03739 -0.09249 -0.08575 146 3S -0.48620 -0.00012 0.88582 1.36815 2.95268 147 3PX -0.14119 -0.00002 -0.03344 0.51483 0.33994 148 3PY 0.00001 -0.24646 -0.00002 0.00000 -0.00001 149 3PZ -0.03588 0.00002 -0.27886 0.30232 -0.66483 150 4XX -0.07443 0.00000 -0.05961 -0.06022 -0.04928 151 4YY 0.04822 -0.00001 0.12728 0.03822 0.20145 152 4ZZ 0.01570 0.00000 -0.07411 0.02634 -0.14152 153 4XY 0.00000 0.06873 0.00000 0.00000 0.00000 154 4XZ 0.00993 0.00000 0.03386 0.02120 -0.06572 155 4YZ 0.00000 0.17932 0.00000 0.00001 0.00000 156 20 H 1S 0.05920 0.00001 -0.02920 -0.25767 -0.09754 157 2S 0.09371 0.00001 0.04216 -0.30433 -0.14800 158 21 H 1S 0.09142 0.00001 -0.06900 -0.02024 -0.24030 159 2S -0.01957 0.00001 -0.19784 0.10424 -0.35650 160 22 O 1S -0.00064 -0.00689 0.01367 -0.03141 0.03847 161 2S 0.04994 -0.28888 0.24893 -0.36307 0.56542 162 2PX 0.07622 -0.17225 0.00510 -0.06031 -0.04775 163 2PY -0.00701 -0.04873 0.06951 0.06581 0.12615 164 2PZ 0.00867 -0.01234 -0.01682 0.17494 0.01612 165 3S 0.03637 0.41388 -0.71058 1.43790 -1.80095 166 3PX -0.12273 0.48890 0.15984 0.80608 0.44343 167 3PY 0.04709 -0.00933 -0.33702 -0.19138 -0.88168 168 3PZ 0.02361 -0.09502 -0.04426 -0.63837 -0.23272 169 4XX -0.06337 -0.01656 0.11582 -0.22649 0.15225 170 4YY 0.02327 -0.03755 0.05313 -0.15559 0.19470 171 4ZZ 0.06295 -0.12786 0.00085 0.08786 0.04992 172 4XY -0.01332 -0.10828 -0.02827 -0.02413 -0.03286 173 4XZ -0.11436 0.22274 -0.02622 -0.01604 -0.14991 174 4YZ -0.07250 -0.07300 0.06774 -0.07282 0.11665 175 23 O 1S -0.00064 0.00688 0.01367 -0.03141 0.03847 176 2S 0.04994 0.28886 0.24891 -0.36309 0.56541 177 2PX 0.07621 0.17226 0.00510 -0.06031 -0.04775 178 2PY 0.00701 -0.04872 -0.06950 -0.06580 -0.12615 179 2PZ 0.00867 0.01233 -0.01682 0.17494 0.01613 180 3S 0.03635 -0.41379 -0.71055 1.43796 -1.80089 181 3PX -0.12271 -0.48895 0.15983 0.80608 0.44343 182 3PY -0.04707 -0.00939 0.33700 0.19135 0.88166 183 3PZ 0.02359 0.09504 -0.04424 -0.63839 -0.23273 184 4XX -0.06337 0.01655 0.11582 -0.22650 0.15225 185 4YY 0.02328 0.03754 0.05312 -0.15560 0.19469 186 4ZZ 0.06295 0.12786 0.00085 0.08787 0.04992 187 4XY 0.01332 -0.10829 0.02827 0.02413 0.03287 188 4XZ -0.11435 -0.22274 -0.02622 -0.01604 -0.14992 189 4YZ 0.07250 -0.07299 -0.06774 0.07282 -0.11665 126 127 128 129 130 V V V V V Eigenvalues -- 1.70706 1.70786 1.71253 1.74657 1.74988 1 1 C 1S -0.00446 -0.00809 -0.00119 0.00518 -0.04970 2 2S 0.05179 -0.26069 0.12453 0.22303 -0.65745 3 2PX -0.08068 0.15744 0.02043 -0.18729 0.05811 4 2PY 0.06335 -0.00701 0.13258 -0.12368 0.02563 5 2PZ 0.07770 0.10857 0.00772 0.10510 -0.13203 6 3S 0.31568 0.71339 -0.07607 -0.06737 1.72735 7 3PX -0.07924 -0.91980 0.00401 0.19697 0.33351 8 3PY -0.32599 0.31383 -0.09181 0.10015 0.46288 9 3PZ -0.23304 -1.13153 0.14854 -0.08158 0.92983 10 4XX -0.02643 0.14214 0.10606 -0.18057 -0.03614 11 4YY 0.03293 -0.02264 -0.17382 0.25620 0.01636 12 4ZZ -0.02652 -0.11945 0.04404 -0.08003 -0.00920 13 4XY 0.35877 -0.03869 0.02354 -0.16473 0.07963 14 4XZ 0.16147 0.01309 -0.13916 0.09022 0.04734 15 4YZ -0.02032 0.02993 -0.17309 0.06070 0.05130 16 2 C 1S 0.01099 -0.00847 0.00758 0.01561 -0.02476 17 2S 0.15033 -0.16479 0.01049 0.20806 -0.13498 18 2PX -0.09909 -0.08646 -0.08786 0.19876 -0.16731 19 2PY -0.06739 0.01824 0.05247 0.03017 -0.06208 20 2PZ -0.13277 -0.12097 0.10615 -0.11179 0.07721 21 3S -0.58138 -0.15865 -0.15425 -0.82230 1.33985 22 3PX -0.06905 0.16774 0.06262 -0.04318 -0.15691 23 3PY 0.46254 -0.53432 -0.35148 -0.32193 0.94531 24 3PZ 0.40423 0.02891 -0.27672 0.15493 -0.01125 25 4XX -0.10311 0.04797 0.07164 -0.09150 -0.20323 26 4YY 0.07407 -0.04577 -0.07342 -0.01927 0.07463 27 4ZZ 0.03122 -0.00634 0.01709 0.10261 0.10543 28 4XY 0.14376 0.21585 0.21708 -0.14150 -0.01062 29 4XZ -0.04603 0.08054 0.02287 0.17228 -0.17512 30 4YZ 0.17711 -0.09176 -0.18172 0.08518 0.10827 31 3 C 1S 0.01098 0.00849 0.00758 0.01559 0.02477 32 2S 0.15009 0.16508 0.01040 0.20792 0.13509 33 2PX -0.09923 0.08628 -0.08790 0.19863 0.16744 34 2PY 0.06736 0.01832 -0.05248 -0.03014 -0.06211 35 2PZ -0.13296 0.12080 0.10609 -0.11176 -0.07728 36 3S -0.58171 0.15745 -0.15429 -0.82137 -1.34027 37 3PX -0.06879 -0.16779 0.06270 -0.04325 0.15688 38 3PY -0.46170 -0.53486 0.35172 0.32144 0.94554 39 3PZ 0.40430 -0.02836 -0.27673 0.15484 0.01131 40 4XX -0.10302 -0.04810 0.07165 -0.09166 0.20316 41 4YY 0.07399 0.04585 -0.07343 -0.01924 -0.07464 42 4ZZ 0.03120 0.00641 0.01709 0.10273 -0.10536 43 4XY -0.14409 0.21556 -0.21717 0.14148 -0.01053 44 4XZ -0.04589 -0.08060 0.02290 0.17215 0.17524 45 4YZ -0.17698 -0.09196 0.18178 -0.08519 0.10823 46 4 C 1S -0.00448 0.00809 -0.00119 0.00515 0.04971 47 2S 0.05137 0.26082 0.12442 0.22261 0.65761 48 2PX -0.08044 -0.15757 0.02050 -0.18724 -0.05823 49 2PY -0.06334 -0.00715 -0.13257 0.12367 0.02571 50 2PZ 0.07788 -0.10843 0.00777 0.10503 0.13210 51 3S 0.31685 -0.71287 -0.07576 -0.06631 -1.72745 52 3PX -0.08070 0.91965 0.00361 0.19712 -0.33337 53 3PY 0.32550 0.31437 0.09166 -0.10050 0.46280 54 3PZ -0.23488 1.13123 0.14804 -0.08104 -0.92990 55 4XX -0.02622 -0.14215 0.10613 -0.18056 0.03603 56 4YY 0.03290 0.02265 -0.17383 0.25620 -0.01620 57 4ZZ -0.02670 0.11941 0.04397 -0.08006 0.00915 58 4XY -0.35870 -0.03925 -0.02353 0.16469 0.07975 59 4XZ 0.16150 -0.01289 -0.13915 0.09025 -0.04729 60 4YZ 0.02028 0.03003 0.17308 -0.06077 0.05126 61 5 H 1S 0.07335 0.17283 -0.03902 -0.01050 -0.30573 62 2S -0.01035 0.45006 -0.01001 -0.03144 -0.40385 63 6 H 1S -0.04044 -0.23786 0.09388 0.04089 0.01085 64 2S -0.15008 -0.33857 0.03777 -0.04901 0.22869 65 7 H 1S 0.07363 -0.17274 -0.03895 -0.01069 0.30573 66 2S -0.00963 -0.45007 -0.00981 -0.03165 0.40384 67 8 H 1S -0.04083 0.23783 0.09378 0.04090 -0.01082 68 2S -0.15064 0.33834 0.03763 -0.04886 -0.22872 69 9 C 1S 0.00001 -0.01728 0.00495 -0.00035 0.03666 70 2S -0.17396 -0.36709 0.21104 -0.12394 0.44820 71 2PX -0.04041 -0.04515 -0.02800 -0.05802 0.02313 72 2PY 0.07890 0.02630 -0.06079 0.03987 -0.04748 73 2PZ 0.14027 0.08086 -0.18779 -0.01693 -0.02081 74 3S 0.15690 2.02888 -0.13893 0.25805 -3.03290 75 3PX 0.08714 0.16735 0.09109 0.12003 -0.18624 76 3PY -0.23102 1.26632 0.15196 0.00309 -1.47915 77 3PZ 0.01843 -1.29539 0.03575 -0.21243 1.78091 78 4XX -0.07314 0.12101 0.15654 0.01960 -0.14011 79 4YY -0.08303 0.02414 0.09264 -0.04970 -0.02801 80 4ZZ 0.18665 -0.11077 -0.27364 0.03566 0.13801 81 4XY -0.04972 -0.00188 0.01366 0.09417 0.05560 82 4XZ -0.26766 -0.20022 -0.26130 -0.28153 -0.00663 83 4YZ -0.02472 -0.02726 0.07662 0.16051 0.05272 84 10 H 1S -0.15451 0.25183 0.19640 0.11840 -0.28203 85 2S -0.07324 0.49142 0.01643 -0.00464 -0.57031 86 11 C 1S -0.00002 0.01729 0.00494 -0.00033 -0.03666 87 2S -0.17454 0.36691 0.21087 -0.12371 -0.44830 88 2PX -0.04049 0.04507 -0.02802 -0.05801 -0.02316 89 2PY -0.07893 0.02620 0.06077 -0.03987 -0.04749 90 2PZ 0.14039 -0.08073 -0.18775 -0.01692 0.02081 91 3S 0.16008 -2.02866 -0.13798 0.25653 3.03306 92 3PX 0.08740 -0.16716 0.09116 0.11994 0.18631 93 3PY 0.22907 1.26665 -0.15257 -0.00243 -1.47924 94 3PZ 0.01641 1.29538 0.03513 -0.21160 -1.78103 95 4XX -0.07295 -0.12105 0.15660 0.01952 0.14013 96 4YY -0.08299 -0.02423 0.09265 -0.04971 0.02798 97 4ZZ 0.18648 0.11094 -0.27369 0.03573 -0.13800 98 4XY 0.04972 -0.00181 -0.01366 -0.09422 0.05553 99 4XZ -0.26797 0.19965 -0.26138 -0.28155 0.00646 100 4YZ 0.02478 -0.02728 -0.07662 -0.16056 0.05262 101 12 H 1S -0.15413 -0.25196 0.19653 0.11829 0.28211 102 2S -0.07249 -0.49154 0.01667 -0.00489 0.57033 103 13 H 1S 0.11341 0.07920 -0.00926 0.03359 -0.01391 104 2S 0.22460 0.19236 -0.14508 -0.05847 -0.24998 105 14 H 1S 0.11352 -0.07901 -0.00922 0.03360 0.01392 106 2S 0.22489 -0.19206 -0.14499 -0.05858 0.24993 107 15 C 1S -0.00807 -0.01526 -0.02129 -0.02538 0.02431 108 2S -0.16620 -0.18549 -0.44838 -0.44454 0.11053 109 2PX 0.05244 -0.10985 -0.05821 -0.08418 -0.03403 110 2PY 0.13655 0.00497 0.09746 -0.02521 0.02983 111 2PZ 0.00765 0.03583 -0.15268 -0.13188 0.00298 112 3S 0.59049 -0.38277 0.67947 0.90687 -0.27727 113 3PX -0.16822 1.50520 -0.15398 0.32416 0.69427 114 3PY 0.14525 -0.12753 -0.21951 0.04879 0.05880 115 3PZ -0.13107 -0.37927 0.44502 0.27646 0.21425 116 4XX -0.08442 0.02892 0.05873 0.08347 0.06209 117 4YY 0.18366 -0.00033 -0.13209 -0.20826 -0.00949 118 4ZZ -0.07269 -0.08133 0.08271 0.12795 -0.01920 119 4XY -0.09370 0.05185 -0.22871 0.07373 0.19469 120 4XZ -0.12043 0.08857 0.05991 0.08372 0.22622 121 4YZ -0.15506 -0.06057 -0.11487 -0.09053 -0.03646 122 16 H 1S -0.16251 -0.03394 -0.08072 -0.16826 0.10873 123 2S -0.08984 -0.05422 0.13952 0.03692 0.04568 124 17 C 1S -0.00809 0.01523 -0.02130 -0.02537 -0.02432 125 2S -0.16650 0.18497 -0.44846 -0.44452 -0.11079 126 2PX 0.05227 0.10991 -0.05826 -0.08423 0.03398 127 2PY -0.13656 0.00473 -0.09746 0.02520 0.02985 128 2PZ 0.00771 -0.03590 -0.15266 -0.13187 -0.00305 129 3S 0.58992 0.38422 0.67934 0.90680 0.27777 130 3PX -0.16590 -1.50555 -0.15329 0.32486 -0.69408 131 3PY -0.14503 -0.12771 0.21958 -0.04883 0.05879 132 3PZ -0.13167 0.37932 0.44484 0.27654 -0.21412 133 4XX -0.08437 -0.02901 0.05874 0.08349 -0.06202 134 4YY 0.18366 0.00051 -0.13209 -0.20825 0.00935 135 4ZZ -0.07283 0.08128 0.08267 0.12794 0.01928 136 4XY 0.09363 0.05210 0.22869 -0.07385 0.19462 137 4XZ -0.12031 -0.08872 0.05995 0.08389 -0.22618 138 4YZ 0.15515 -0.06027 0.11489 0.09054 -0.03640 139 18 H 1S -0.16256 0.03363 -0.08074 -0.16822 -0.10883 140 2S -0.08992 0.05414 0.13948 0.03692 -0.04566 141 19 C 1S 0.01049 0.00001 0.01608 0.01504 0.00000 142 2S 0.03578 0.00008 0.09698 0.24281 0.00007 143 2PX -0.06195 -0.00005 -0.00173 0.07997 0.00003 144 2PY 0.00002 -0.02679 0.00001 -0.00002 0.09780 145 2PZ 0.04066 0.00004 0.00646 -0.00333 -0.00001 146 3S -0.49488 -0.00060 -0.29991 -0.57377 -0.00012 147 3PX -0.00483 -0.00010 -0.22096 -0.45388 -0.00014 148 3PY 0.00003 -0.03246 0.00001 -0.00005 0.23015 149 3PZ -0.11189 -0.00016 -0.30937 -0.22232 -0.00008 150 4XX 0.07761 0.00007 0.06367 -0.03803 -0.00002 151 4YY -0.06853 -0.00005 0.01514 0.10108 0.00004 152 4ZZ -0.02356 -0.00003 -0.04993 -0.06216 -0.00002 153 4XY 0.00004 -0.05272 0.00001 0.00001 -0.02419 154 4XZ -0.07503 -0.00006 -0.01974 0.10681 0.00004 155 4YZ 0.00005 -0.06105 0.00001 0.00002 -0.09226 156 20 H 1S 0.09306 0.00012 0.13889 0.14550 0.00004 157 2S 0.13000 0.00017 0.20840 0.24481 0.00007 158 21 H 1S 0.00808 -0.00001 -0.07584 -0.04495 -0.00002 159 2S 0.05941 0.00003 -0.07553 -0.14581 -0.00006 160 22 O 1S 0.00331 0.03414 0.01678 0.00132 0.00703 161 2S 0.07213 0.66004 0.11930 -0.00755 0.00682 162 2PX 0.04080 0.09079 -0.02611 -0.00181 -0.06819 163 2PY -0.02275 0.07698 -0.00545 -0.00022 0.02871 164 2PZ -0.06711 -0.06849 -0.03390 -0.00762 -0.09271 165 3S -0.23576 -1.97547 -0.54339 0.06786 -0.24837 166 3PX -0.23901 -0.57313 -0.14785 -0.01303 -0.19066 167 3PY 0.08759 -0.26871 -0.11050 0.05220 0.01585 168 3PZ 0.24412 0.25013 0.15664 0.03399 0.30689 169 4XX 0.04034 0.28005 0.05294 0.00332 0.23787 170 4YY 0.06371 0.16369 0.03219 -0.05253 -0.20330 171 4ZZ -0.05498 -0.01426 0.02797 0.06212 -0.02186 172 4XY 0.03789 0.12657 0.02946 0.01213 -0.04199 173 4XZ -0.01576 -0.07774 -0.05520 0.00043 0.06570 174 4YZ 0.04773 0.22136 0.04296 0.06901 0.21091 175 23 O 1S 0.00337 -0.03413 0.01680 0.00133 -0.00702 176 2S 0.07316 -0.65989 0.11959 -0.00748 -0.00681 177 2PX 0.04095 -0.09074 -0.02607 -0.00186 0.06819 178 2PY 0.02263 0.07703 0.00541 0.00020 0.02871 179 2PZ -0.06722 0.06837 -0.03393 -0.00769 0.09271 180 3S -0.23882 1.97489 -0.54427 0.06746 0.24838 181 3PX -0.23989 0.57263 -0.14809 -0.01317 0.19069 182 3PY -0.08717 -0.26886 0.11062 -0.05218 0.01585 183 3PZ 0.24450 -0.24963 0.15675 0.03421 -0.30689 184 4XX 0.04077 -0.27996 0.05306 0.00350 -0.23786 185 4YY 0.06397 -0.16359 0.03227 -0.05262 0.20327 186 4ZZ -0.05499 0.01419 0.02796 0.06208 0.02190 187 4XY -0.03809 0.12649 -0.02952 -0.01213 -0.04199 188 4XZ -0.01588 0.07770 -0.05523 0.00048 -0.06569 189 4YZ -0.04807 0.22126 -0.04305 -0.06916 0.21086 131 132 133 134 135 V V V V V Eigenvalues -- 1.76173 1.79894 1.83462 1.85149 1.86530 1 1 C 1S 0.00629 -0.00155 0.00670 0.05940 -0.08398 2 2S 0.04336 0.00009 -0.17731 0.46413 -0.74633 3 2PX 0.00464 -0.01015 0.00297 0.03392 0.05443 4 2PY -0.03132 0.02099 -0.13844 -0.02884 0.05326 5 2PZ -0.03676 -0.00567 0.03539 -0.07481 0.05144 6 3S -0.26958 -0.05039 0.12269 -2.30054 2.66943 7 3PX 0.33925 0.15267 -0.07504 0.22110 -0.50487 8 3PY 0.13046 -0.16310 0.20970 -0.40605 0.27081 9 3PZ 0.59756 0.08053 -0.05992 -0.00979 -0.47316 10 4XX 0.12809 -0.10626 -0.10482 0.04011 -0.15625 11 4YY -0.02431 0.03069 0.27076 -0.04988 0.06400 12 4ZZ -0.10551 0.06737 -0.16064 0.03916 0.04673 13 4XY 0.02141 0.17373 -0.07000 -0.10408 0.10703 14 4XZ 0.06295 0.12159 0.06932 -0.14470 0.25104 15 4YZ 0.18304 -0.15718 0.06513 -0.05853 -0.07510 16 2 C 1S -0.01798 -0.01218 -0.03217 -0.01033 -0.00935 17 2S -0.21539 -0.19752 -0.02799 -0.07936 -0.10211 18 2PX -0.04557 0.03658 0.09219 -0.02648 0.00906 19 2PY 0.01515 -0.07411 0.12267 -0.01931 -0.07389 20 2PZ -0.05330 0.16286 0.01244 -0.01920 -0.04249 21 3S 0.47857 0.75895 0.67530 0.42664 0.45784 22 3PX -0.07644 -0.30602 -0.28357 0.68280 -0.51136 23 3PY -0.31508 0.70051 -0.29186 0.35908 1.06895 24 3PZ -0.50624 -0.20065 0.07210 0.01986 0.63777 25 4XX -0.29826 0.01354 -0.00966 0.02809 -0.04952 26 4YY -0.07295 0.06660 0.03399 -0.03392 -0.02102 27 4ZZ 0.35336 -0.04988 -0.06066 -0.00907 0.04803 28 4XY 0.00998 -0.05178 -0.07303 0.13563 -0.17008 29 4XZ -0.08654 0.09209 0.06802 -0.13984 0.10828 30 4YZ -0.34195 -0.13449 -0.07074 0.06417 0.19911 31 3 C 1S 0.01798 -0.01218 -0.03217 0.01034 0.00935 32 2S 0.21538 -0.19753 -0.02799 0.07936 0.10211 33 2PX 0.04561 0.03657 0.09219 0.02647 -0.00907 34 2PY 0.01515 0.07412 -0.12266 -0.01929 -0.07389 35 2PZ 0.05330 0.16285 0.01245 0.01920 0.04249 36 3S -0.47858 0.75900 0.67521 -0.42674 -0.45784 37 3PX 0.07640 -0.30604 -0.28366 -0.68276 0.51137 38 3PY -0.31505 -0.70052 0.29189 0.35904 1.06895 39 3PZ 0.50622 -0.20069 0.07210 -0.01987 -0.63779 40 4XX 0.29825 0.01352 -0.00966 -0.02809 0.04951 41 4YY 0.07293 0.06660 0.03400 0.03392 0.02103 42 4ZZ -0.35333 -0.04986 -0.06066 0.00908 -0.04804 43 4XY 0.01000 0.05179 0.07305 0.13563 -0.17008 44 4XZ 0.08658 0.09208 0.06804 0.13983 -0.10828 45 4YZ -0.34195 0.13451 0.07074 0.06415 0.19912 46 4 C 1S -0.00629 -0.00155 0.00669 -0.05940 0.08398 47 2S -0.04332 0.00008 -0.17742 -0.46409 0.74631 48 2PX -0.00467 -0.01015 0.00298 -0.03393 -0.05442 49 2PY -0.03131 -0.02099 0.13844 -0.02886 0.05327 50 2PZ 0.03678 -0.00568 0.03540 0.07481 -0.05144 51 3S 0.26954 -0.05037 0.12312 2.30051 -2.66941 52 3PX -0.33920 0.15271 -0.07511 -0.22108 0.50484 53 3PY 0.13044 0.16308 -0.20978 -0.40601 0.27080 54 3PZ -0.59755 0.08061 -0.05994 0.00981 0.47315 55 4XX -0.12812 -0.10626 -0.10483 -0.04010 0.15626 56 4YY 0.02435 0.03070 0.27076 0.04984 -0.06399 57 4ZZ 0.10550 0.06736 -0.16064 -0.03912 -0.04675 58 4XY 0.02144 -0.17374 0.07000 -0.10408 0.10702 59 4XZ -0.06294 0.12159 0.06934 0.14468 -0.25103 60 4YZ 0.18305 0.15717 -0.06514 -0.05853 -0.07509 61 5 H 1S -0.14838 -0.04002 0.04197 0.19768 -0.19668 62 2S -0.12972 -0.05739 0.04022 0.04006 0.02398 63 6 H 1S 0.17675 0.03122 0.04674 0.16596 -0.38134 64 2S 0.23787 0.02893 -0.04452 0.23425 -0.30266 65 7 H 1S 0.14838 -0.04004 0.04194 -0.19769 0.19668 66 2S 0.12971 -0.05742 0.04022 -0.04007 -0.02397 67 8 H 1S -0.17674 0.03124 0.04671 -0.16597 0.38135 68 2S -0.23787 0.02895 -0.04457 -0.23424 0.30265 69 9 C 1S -0.00683 -0.00072 0.00417 0.00210 0.02180 70 2S -0.05457 0.10974 0.11942 -0.12141 0.00997 71 2PX -0.00211 -0.01658 -0.04406 0.02711 -0.02050 72 2PY 0.14464 -0.03225 -0.05423 -0.01124 -0.07642 73 2PZ 0.09126 0.04962 -0.00995 0.06872 0.09443 74 3S 1.06583 -0.16173 -0.38753 -0.00975 -1.62559 75 3PX 0.07074 0.02841 0.11467 -0.19736 0.06329 76 3PY 0.79981 -0.19690 0.23042 -0.01871 -0.58367 77 3PZ -0.94018 0.40367 0.09524 -0.12661 0.87909 78 4XX -0.02334 -0.07097 0.00246 -0.01443 -0.05919 79 4YY 0.08248 0.09205 0.09381 -0.01683 -0.06402 80 4ZZ -0.04580 -0.03223 -0.12064 0.03677 0.10343 81 4XY 0.00791 0.01413 0.00624 0.00598 -0.00338 82 4XZ 0.01048 -0.03253 -0.06836 0.28209 -0.06775 83 4YZ 0.11504 -0.26279 -0.09196 -0.01218 -0.01242 84 10 H 1S 0.26442 -0.28793 0.01516 0.00895 -0.14493 85 2S 0.40443 -0.09019 0.07202 0.03295 -0.24282 86 11 C 1S 0.00683 -0.00072 0.00417 -0.00210 -0.02180 87 2S 0.05457 0.10974 0.11944 0.12139 -0.00997 88 2PX 0.00211 -0.01657 -0.04406 -0.02711 0.02050 89 2PY 0.14464 0.03224 0.05423 -0.01125 -0.07642 90 2PZ -0.09127 0.04963 -0.00996 -0.06873 -0.09442 91 3S -1.06582 -0.16170 -0.38757 0.00980 1.62558 92 3PX -0.07071 0.02841 0.11469 0.19734 -0.06329 93 3PY 0.79983 0.19689 -0.23040 -0.01867 -0.58370 94 3PZ 0.94016 0.40363 0.09527 0.12660 -0.87909 95 4XX 0.02335 -0.07097 0.00246 0.01443 0.05920 96 4YY -0.08246 0.09206 0.09382 0.01682 0.06401 97 4ZZ 0.04578 -0.03225 -0.12066 -0.03675 -0.10343 98 4XY 0.00790 -0.01414 -0.00624 0.00597 -0.00337 99 4XZ -0.01052 -0.03253 -0.06841 -0.28209 0.06774 100 4YZ 0.11503 0.26278 0.09195 -0.01221 -0.01242 101 12 H 1S -0.26441 -0.28792 0.01516 -0.00895 0.14493 102 2S -0.40444 -0.09017 0.07200 -0.03296 0.24283 103 13 H 1S 0.08337 0.04058 -0.15604 -0.07672 -0.22361 104 2S 0.15282 0.19418 -0.17886 -0.10004 -0.29832 105 14 H 1S -0.08337 0.04058 -0.15604 0.07675 0.22361 106 2S -0.15283 0.19418 -0.17885 0.10007 0.29832 107 15 C 1S -0.02751 0.00712 0.02269 0.08280 -0.02814 108 2S -0.29790 0.09477 0.13426 0.83860 -0.15488 109 2PX -0.04769 -0.04407 -0.13449 -0.05269 -0.02854 110 2PY -0.07821 -0.12647 0.01880 -0.00366 -0.07621 111 2PZ 0.03639 -0.03905 0.03956 -0.09844 0.10939 112 3S 1.39071 -0.55258 -0.14389 -3.43775 1.23761 113 3PX 0.38136 -0.18052 -0.15764 0.60174 0.89404 114 3PY 0.07879 0.05392 0.04803 0.55553 -0.87513 115 3PZ -0.29465 -0.21661 -0.05656 0.64468 -0.15562 116 4XX -0.13873 0.14457 -0.03311 -0.01372 -0.04920 117 4YY 0.03666 -0.18655 0.15460 -0.04068 0.04147 118 4ZZ 0.10308 0.02030 -0.10514 0.06825 -0.03355 119 4XY -0.05284 0.23402 -0.27667 -0.16851 -0.20857 120 4XZ 0.05470 -0.08035 0.15337 0.29580 0.04808 121 4YZ 0.19037 0.04609 0.12866 -0.04879 0.14053 122 16 H 1S -0.19906 0.00897 0.13518 0.42750 0.00651 123 2S -0.29356 -0.04785 -0.04771 0.52271 -0.09837 124 17 C 1S 0.02751 0.00712 0.02268 -0.08280 0.02814 125 2S 0.29783 0.09474 0.13413 -0.83864 0.15490 126 2PX 0.04767 -0.04407 -0.13449 0.05270 0.02855 127 2PY -0.07819 0.12648 -0.01879 -0.00365 -0.07621 128 2PZ -0.03642 -0.03906 0.03958 0.09844 -0.10939 129 3S -1.39065 -0.55242 -0.14336 3.43782 -1.23762 130 3PX -0.38132 -0.18050 -0.15771 -0.60169 -0.89408 131 3PY 0.07881 -0.05391 -0.04792 0.55551 -0.87513 132 3PZ 0.29469 -0.21661 -0.05672 -0.64469 0.15564 133 4XX 0.13875 0.14456 -0.03311 0.01374 0.04920 134 4YY -0.03670 -0.18655 0.15461 0.04065 -0.04146 135 4ZZ -0.10306 0.02031 -0.10515 -0.06823 0.03354 136 4XY -0.05287 -0.23403 0.27666 -0.16855 -0.20856 137 4XZ -0.05468 -0.08034 0.15332 -0.29581 -0.04808 138 4YZ 0.19037 -0.04610 -0.12868 -0.04877 0.14052 139 18 H 1S 0.19905 0.00896 0.13511 -0.42752 -0.00650 140 2S 0.29357 -0.04787 -0.04781 -0.52271 0.09838 141 19 C 1S 0.00000 -0.05296 -0.03380 0.00000 0.00000 142 2S 0.00000 -0.57890 -0.54021 0.00004 0.00000 143 2PX 0.00001 0.06331 -0.14568 0.00001 0.00000 144 2PY -0.06279 0.00000 0.00000 -0.08429 -0.07352 145 2PZ -0.00001 -0.13304 0.02387 0.00000 0.00000 146 3S 0.00009 2.89237 1.47138 -0.00011 -0.00002 147 3PX -0.00002 0.27042 0.90588 -0.00007 0.00000 148 3PY -0.24217 0.00000 -0.00001 -0.07996 -0.13071 149 3PZ -0.00004 -0.56877 -0.03849 0.00000 0.00000 150 4XX 0.00000 0.01962 0.29552 -0.00002 0.00000 151 4YY 0.00002 0.20672 -0.28606 0.00002 0.00000 152 4ZZ -0.00001 -0.20070 0.02648 0.00000 0.00000 153 4XY 0.03424 0.00000 0.00000 0.08726 0.02869 154 4XZ 0.00001 0.04934 -0.27295 0.00002 0.00000 155 4YZ 0.11081 0.00000 0.00001 0.12906 0.05829 156 20 H 1S 0.00001 -0.04830 -0.23590 0.00002 0.00000 157 2S 0.00001 -0.22938 -0.18413 0.00002 0.00000 158 21 H 1S -0.00002 -0.34164 -0.10864 0.00001 0.00000 159 2S -0.00003 -0.32351 0.18915 -0.00002 0.00000 160 22 O 1S 0.00905 0.03511 0.02334 0.02999 0.01801 161 2S -0.08612 0.45590 0.42527 0.20158 0.23912 162 2PX -0.10479 -0.12220 0.08269 -0.09664 0.03273 163 2PY -0.06528 0.05102 -0.01170 -0.05404 -0.11905 164 2PZ 0.04509 -0.00214 0.01529 -0.04785 -0.03372 165 3S 0.00258 -1.59968 -1.33400 -1.13325 -0.86868 166 3PX 0.27399 0.49030 -0.33381 -0.13471 -0.16580 167 3PY 0.00336 -0.61878 -0.22857 -0.13815 0.15927 168 3PZ -0.14902 -0.17793 -0.03846 0.31695 0.09615 169 4XX -0.02223 0.18023 0.13530 0.07808 -0.01518 170 4YY 0.10861 0.15909 0.23812 0.26602 0.31753 171 4ZZ -0.08784 -0.03346 -0.10247 -0.14952 -0.11862 172 4XY 0.04392 0.09524 0.06589 0.12367 0.21414 173 4XZ 0.08835 -0.04894 -0.02509 0.02445 0.08914 174 4YZ -0.03194 0.16960 -0.06320 -0.01341 -0.04334 175 23 O 1S -0.00905 0.03511 0.02334 -0.02999 -0.01801 176 2S 0.08616 0.45588 0.42524 -0.20164 -0.23912 177 2PX 0.10478 -0.12221 0.08271 0.09663 -0.03273 178 2PY -0.06528 -0.05101 0.01170 -0.05404 -0.11905 179 2PZ -0.04508 -0.00214 0.01529 0.04784 0.03372 180 3S -0.00271 -1.59963 -1.33386 1.13344 0.86867 181 3PX -0.27395 0.49033 -0.33379 0.13474 0.16579 182 3PY 0.00343 0.61876 0.22854 -0.13821 0.15926 183 3PZ 0.14900 -0.17794 -0.03851 -0.31694 -0.09615 184 4XX 0.02225 0.18022 0.13528 -0.07811 0.01519 185 4YY -0.10860 0.15908 0.23810 -0.26605 -0.31753 186 4ZZ 0.08785 -0.03347 -0.10245 0.14954 0.11862 187 4XY 0.04392 -0.09524 -0.06588 0.12367 0.21414 188 4XZ -0.08835 -0.04893 -0.02509 -0.02445 -0.08915 189 4YZ -0.03196 -0.16960 0.06321 -0.01341 -0.04334 136 137 138 139 140 V V V V V Eigenvalues -- 1.87803 1.92831 1.95743 1.95929 1.99932 1 1 C 1S 0.00976 -0.01755 -0.01632 -0.03115 -0.00390 2 2S 0.06796 0.39125 -0.02181 -0.80490 -0.13213 3 2PX 0.00863 -0.05154 0.01883 0.16923 0.07368 4 2PY -0.02824 0.17574 0.06852 0.08952 -0.05719 5 2PZ 0.01955 0.05665 -0.04152 -0.03354 0.00216 6 3S -0.37486 -0.07637 0.30855 2.25730 0.04380 7 3PX -0.01934 0.19708 -0.21861 -0.80094 -0.14923 8 3PY 0.14267 -0.41128 -0.09608 0.28416 0.65114 9 3PZ -0.15988 -0.14467 -0.17147 -0.08013 -0.31680 10 4XX -0.12254 0.01426 0.14260 0.18956 0.06261 11 4YY 0.09518 -0.34415 -0.22383 -0.01105 0.00597 12 4ZZ 0.00682 0.30584 0.06713 -0.13772 -0.05274 13 4XY 0.00324 0.03439 0.00032 0.21379 -0.19939 14 4XZ -0.11045 0.20002 -0.04843 -0.15689 -0.10216 15 4YZ -0.05163 -0.07003 0.29970 -0.07659 0.07434 16 2 C 1S -0.01525 0.01358 0.02073 0.04255 -0.04298 17 2S -0.22213 -0.27493 -0.11196 0.40545 -0.72525 18 2PX -0.08110 0.10886 0.06743 -0.27126 -0.04449 19 2PY -0.02183 -0.11434 -0.03112 0.02597 -0.15205 20 2PZ -0.11927 -0.08285 -0.05009 0.05462 0.03405 21 3S 0.74686 0.16159 -0.23643 -1.46606 2.15046 22 3PX -0.00050 -0.22151 0.01601 0.15069 0.23609 23 3PY 0.00630 0.32778 -0.08760 0.06215 -0.02359 24 3PZ -0.04424 0.03296 0.33851 0.26859 0.08843 25 4XX -0.13874 -0.14006 0.21651 0.20172 -0.14623 26 4YY -0.01146 -0.02670 -0.01419 -0.09132 0.42383 27 4ZZ 0.14706 0.20927 -0.16885 -0.11145 -0.19311 28 4XY -0.00589 0.00355 -0.00162 0.14874 0.11179 29 4XZ -0.14151 0.17449 0.01863 -0.27433 -0.04160 30 4YZ -0.03292 -0.06821 0.23296 -0.00471 0.12837 31 3 C 1S -0.01525 0.01358 0.02085 -0.04250 0.04298 32 2S -0.22215 -0.27493 -0.11088 -0.40574 0.72523 33 2PX -0.08109 0.10884 0.06674 0.27144 0.04449 34 2PY 0.02183 0.11433 0.03105 0.02605 -0.15204 35 2PZ -0.11928 -0.08286 -0.04996 -0.05475 -0.03405 36 3S 0.74696 0.16158 -0.24033 1.46543 -2.15045 37 3PX -0.00049 -0.22148 0.01641 -0.15067 -0.23608 38 3PY -0.00633 -0.32777 0.08750 0.06238 -0.02362 39 3PZ -0.04423 0.03297 0.33919 -0.26770 -0.08846 40 4XX -0.13874 -0.14005 0.21704 -0.20116 0.14623 41 4YY -0.01146 -0.02669 -0.01444 0.09128 -0.42383 42 4ZZ 0.14706 0.20926 -0.16913 0.11102 0.19311 43 4XY 0.00589 -0.00356 0.00123 0.14875 0.11178 44 4XZ -0.14150 0.17447 0.01792 0.27439 0.04160 45 4YZ 0.03292 0.06822 -0.23294 -0.00530 0.12839 46 4 C 1S 0.00976 -0.01755 -0.01639 0.03111 0.00390 47 2S 0.06796 0.39123 -0.02386 0.80485 0.13213 48 2PX 0.00864 -0.05154 0.01926 -0.16918 -0.07368 49 2PY 0.02824 -0.17574 -0.06875 0.08934 -0.05719 50 2PZ 0.01956 0.05665 -0.04161 0.03343 -0.00215 51 3S -0.37491 -0.07636 0.31431 -2.25647 -0.04382 52 3PX -0.01933 0.19706 -0.22066 0.80037 0.14924 53 3PY -0.14266 0.41126 0.09537 0.28442 0.65114 54 3PZ -0.15991 -0.14469 -0.17169 0.07968 0.31678 55 4XX -0.12255 0.01427 0.14309 -0.18919 -0.06262 56 4YY 0.09518 -0.34415 -0.22386 0.01046 -0.00595 57 4ZZ 0.00682 0.30584 0.06678 0.13791 0.05273 58 4XY -0.00323 -0.03439 -0.00087 0.21379 -0.19940 59 4XZ -0.11044 0.20000 -0.04884 0.15678 0.10217 60 4YZ 0.05162 0.07004 -0.29949 -0.07736 0.07435 61 5 H 1S 0.14024 -0.19683 0.06154 0.02570 0.07255 62 2S 0.09353 0.02445 0.05251 -0.01607 0.19830 63 6 H 1S 0.02017 -0.17947 -0.24151 -0.08375 -0.03761 64 2S 0.00174 -0.03289 -0.05476 -0.26038 0.01367 65 7 H 1S 0.14024 -0.19682 0.06161 -0.02555 -0.07254 66 2S 0.09354 0.02446 0.05247 0.01621 -0.19829 67 8 H 1S 0.02016 -0.17946 -0.24172 0.08311 0.03762 68 2S 0.00174 -0.03290 -0.05543 0.26023 -0.01367 69 9 C 1S -0.00387 -0.00709 -0.00388 0.00037 0.01281 70 2S -0.24221 -0.21432 0.12727 0.19005 0.03923 71 2PX 0.00896 -0.04377 -0.01186 0.01168 0.00262 72 2PY -0.00460 -0.02490 0.06395 -0.00460 -0.16138 73 2PZ 0.11957 0.07228 -0.04128 -0.09641 -0.00442 74 3S -0.00831 0.04279 -0.05992 -0.54648 -0.68126 75 3PX 0.00591 0.09284 0.01635 -0.02448 -0.05257 76 3PY 0.22572 0.09580 -0.14275 -0.46921 0.19526 77 3PZ -0.34712 -0.22793 0.11614 0.18803 0.80939 78 4XX -0.03317 -0.15303 -0.07438 0.04403 -0.07325 79 4YY -0.04829 0.04006 -0.10091 -0.01648 -0.04872 80 4ZZ 0.09888 0.09045 0.16176 -0.04848 0.12767 81 4XY -0.09532 0.07374 0.00627 0.13332 0.03275 82 4XZ 0.02764 -0.00785 -0.02451 -0.06144 -0.04085 83 4YZ 0.10588 0.17853 0.01557 0.00262 -0.14132 84 10 H 1S 0.11717 0.09783 -0.07365 -0.02315 -0.17960 85 2S 0.18418 0.09495 -0.07792 -0.12902 -0.09163 86 11 C 1S -0.00387 -0.00710 -0.00388 -0.00038 -0.01281 87 2S -0.24222 -0.21432 0.12774 -0.18972 -0.03924 88 2PX 0.00896 -0.04376 -0.01183 -0.01172 -0.00263 89 2PY 0.00460 0.02490 -0.06395 -0.00476 -0.16137 90 2PZ 0.11958 0.07228 -0.04153 0.09630 0.00443 91 3S -0.00836 0.04280 -0.06119 0.54631 0.68127 92 3PX 0.00591 0.09283 0.01628 0.02453 0.05258 93 3PY -0.22573 -0.09581 0.14391 -0.46885 0.19525 94 3PZ -0.34708 -0.22793 0.11653 -0.18772 -0.80940 95 4XX -0.03317 -0.15303 -0.07426 -0.04422 0.07324 96 4YY -0.04829 0.04006 -0.10095 0.01622 0.04873 97 4ZZ 0.09888 0.09045 0.16163 0.04890 -0.12766 98 4XY 0.09533 -0.07375 -0.00661 0.13331 0.03275 99 4XZ 0.02763 -0.00785 -0.02466 0.06136 0.04084 100 4YZ -0.10588 -0.17853 -0.01557 0.00257 -0.14134 101 12 H 1S 0.11717 0.09782 -0.07369 0.02296 0.17960 102 2S 0.18417 0.09495 -0.07823 0.12882 0.09163 103 13 H 1S -0.07652 0.08244 0.03721 -0.23917 0.54519 104 2S -0.08480 0.06015 -0.12602 -0.09204 0.06960 105 14 H 1S -0.07652 0.08244 0.03659 0.23926 -0.54518 106 2S -0.08481 0.06015 -0.12625 0.09171 -0.06959 107 15 C 1S -0.00023 0.00768 -0.01172 -0.02511 -0.00549 108 2S 0.50243 0.11157 0.19032 -0.67246 -0.12401 109 2PX 0.11926 -0.16505 0.04697 -0.17034 -0.10099 110 2PY -0.24881 -0.03917 -0.12576 -0.03039 -0.08639 111 2PZ 0.08442 0.04286 -0.00003 -0.07472 0.06175 112 3S -0.61425 -0.16032 0.21801 1.86491 0.52170 113 3PX -0.30565 0.06848 0.13845 -0.02300 0.38169 114 3PY 0.27896 0.09433 0.30318 -1.07549 0.46379 115 3PZ -0.36365 -0.12001 0.07899 -0.13500 -0.73974 116 4XX 0.25988 0.03177 0.00949 0.07654 -0.03854 117 4YY -0.34084 -0.01425 -0.23250 -0.01710 -0.00188 118 4ZZ 0.00262 -0.01885 0.17313 -0.02040 0.03911 119 4XY -0.23350 -0.00236 -0.06965 -0.05645 0.05753 120 4XZ -0.23258 0.14377 0.13255 0.04256 0.00452 121 4YZ 0.06362 0.14812 0.04079 0.03824 0.24936 122 16 H 1S 0.01767 0.07873 -0.07664 -0.09263 -0.16722 123 2S -0.10205 -0.06511 0.00484 -0.08786 -0.42407 124 17 C 1S -0.00023 0.00768 -0.01179 0.02508 0.00549 125 2S 0.50245 0.11154 0.18860 0.67295 0.12401 126 2PX 0.11926 -0.16506 0.04653 0.17045 0.10099 127 2PY 0.24881 0.03917 0.12584 -0.03007 -0.08639 128 2PZ 0.08442 0.04285 -0.00023 0.07472 -0.06176 129 3S -0.61431 -0.16026 0.22272 -1.86435 -0.52173 130 3PX -0.30561 0.06848 0.13837 0.02335 -0.38170 131 3PY -0.27898 -0.09431 -0.30041 -1.07627 0.46381 132 3PZ -0.36368 -0.12001 0.07868 0.13524 0.73975 133 4XX 0.25988 0.03177 0.00968 -0.07653 0.03855 134 4YY -0.34084 -0.01426 -0.23254 0.01652 0.00189 135 4ZZ 0.00262 -0.01884 0.17309 0.02084 -0.03913 136 4XY 0.23349 0.00237 0.06981 -0.05626 0.05753 137 4XZ -0.23258 0.14378 0.13266 -0.04220 -0.00452 138 4YZ -0.06362 -0.14813 -0.04086 0.03812 0.24934 139 18 H 1S 0.01767 0.07873 -0.07687 0.09244 0.16724 140 2S -0.10206 -0.06512 0.00463 0.08788 0.42408 141 19 C 1S -0.01669 -0.02004 -0.02850 -0.00004 0.00000 142 2S -0.03316 -0.07715 -0.40483 -0.00053 0.00000 143 2PX 0.02502 0.04922 -0.05895 -0.00008 0.00000 144 2PY 0.00000 0.00000 -0.00004 0.03465 -0.14948 145 2PZ -0.00987 0.01726 -0.03488 -0.00005 0.00000 146 3S 0.32933 0.67276 1.29456 0.00168 -0.00001 147 3PX 0.20882 0.43726 0.25359 0.00035 0.00002 148 3PY 0.00000 0.00000 -0.00009 0.06587 -0.02900 149 3PZ 0.04291 0.18082 -0.56757 -0.00073 0.00002 150 4XX 0.02864 0.02464 0.12670 0.00017 -0.00001 151 4YY -0.07217 -0.19068 0.04913 0.00006 0.00000 152 4ZZ 0.05062 0.16585 -0.15125 -0.00020 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00166 0.18417 154 4XZ -0.08694 -0.07917 -0.16879 -0.00022 -0.00001 155 4YZ 0.00000 0.00000 0.00004 -0.03148 -0.11555 156 20 H 1S -0.12073 -0.31318 0.11129 0.00014 -0.00001 157 2S -0.03177 -0.07347 0.00879 0.00001 0.00000 158 21 H 1S 0.01721 0.04857 -0.19533 -0.00025 0.00001 159 2S 0.05781 0.07560 -0.11079 -0.00014 0.00001 160 22 O 1S 0.02118 0.00879 0.01399 -0.01082 -0.00081 161 2S -0.12019 0.22666 0.23932 -0.21873 0.10314 162 2PX -0.20248 0.05150 0.00796 0.01055 -0.05545 163 2PY -0.06149 0.05236 -0.03936 -0.07993 0.05650 164 2PZ 0.07056 0.05680 -0.01717 -0.01272 0.10099 165 3S -0.06874 -0.53378 -0.86034 0.59391 -0.25412 166 3PX 0.17510 -0.14724 0.07066 0.09426 0.07146 167 3PY 0.01855 -0.17032 -0.16393 0.30300 -0.11584 168 3PZ -0.02815 -0.14535 -0.02047 -0.01034 -0.23298 169 4XX 0.13923 0.09622 -0.11844 -0.18458 -0.08696 170 4YY -0.00447 0.09392 0.13386 0.04622 0.05265 171 4ZZ -0.13091 -0.05429 0.10501 0.02836 0.09080 172 4XY 0.09029 -0.06511 0.19076 -0.00692 0.08435 173 4XZ -0.02753 0.10170 -0.24909 0.03994 -0.08012 174 4YZ -0.06829 -0.11034 0.03374 -0.19559 -0.14716 175 23 O 1S 0.02118 0.00879 0.01396 0.01086 0.00081 176 2S -0.12017 0.22665 0.23875 0.21936 -0.10315 177 2PX -0.20248 0.05150 0.00798 -0.01052 0.05546 178 2PY 0.06149 -0.05236 0.03956 -0.07983 0.05650 179 2PZ 0.07056 0.05681 -0.01721 0.01268 -0.10099 180 3S -0.06881 -0.53375 -0.85881 -0.59617 0.25413 181 3PX 0.17509 -0.14723 0.07090 -0.09410 -0.07148 182 3PY -0.01854 0.17031 0.16315 0.30343 -0.11584 183 3PZ -0.02815 -0.14536 -0.02049 0.01028 0.23296 184 4XX 0.13924 0.09622 -0.11892 0.18428 0.08697 185 4YY -0.00447 0.09393 0.13398 -0.04587 -0.05266 186 4ZZ -0.13091 -0.05429 0.10508 -0.02808 -0.09081 187 4XY -0.09030 0.06511 -0.19074 -0.00741 0.08436 188 4XZ -0.02753 0.10170 -0.24897 -0.04058 0.08011 189 4YZ 0.06828 0.11035 -0.03323 -0.19568 -0.14715 141 142 143 144 145 V V V V V Eigenvalues -- 2.01307 2.02660 2.04321 2.04576 2.05992 1 1 C 1S 0.01134 -0.02240 0.00545 0.00667 -0.02809 2 2S 0.17750 0.21686 0.10414 -0.09874 -0.53828 3 2PX -0.01306 -0.06949 0.02926 0.00667 0.11887 4 2PY 0.01505 0.04443 0.02196 -0.00697 -0.00393 5 2PZ 0.00487 0.02091 -0.01695 -0.00481 -0.08891 6 3S -0.70018 0.13818 -0.42353 0.18856 0.99241 7 3PX 0.18538 0.08717 0.16542 -0.13347 0.07723 8 3PY -0.27397 -0.01383 -0.00732 -0.04445 0.49703 9 3PZ -0.06521 -0.02671 0.00717 -0.01379 0.56431 10 4XX -0.02736 -0.07526 -0.01108 -0.00215 -0.05066 11 4YY -0.00363 -0.21673 -0.01381 0.05627 -0.00790 12 4ZZ 0.01105 0.24164 0.01585 -0.02162 0.09374 13 4XY 0.07803 -0.24197 0.03033 0.05931 -0.10020 14 4XZ 0.06050 0.15579 0.08246 -0.17411 -0.08702 15 4YZ -0.01248 0.12139 -0.06975 -0.01780 -0.17911 16 2 C 1S -0.00071 -0.04255 -0.01734 0.01706 -0.02126 17 2S 0.13047 0.52340 -0.38915 0.00547 -0.29313 18 2PX -0.00241 -0.00872 -0.00565 -0.03797 -0.04894 19 2PY 0.03080 0.21050 -0.06792 -0.03491 -0.04880 20 2PZ -0.01045 0.00308 -0.01182 -0.04301 0.31573 21 3S -0.27538 -0.03614 1.19642 -0.38420 1.69441 22 3PX 0.16257 -0.05604 -0.08975 -0.05622 -0.23651 23 3PY 0.30540 -0.66120 0.48062 0.08101 0.78603 24 3PZ -0.12956 0.03929 -0.02499 0.21251 -0.73244 25 4XX 0.05680 -0.21060 0.01116 0.00232 0.06616 26 4YY -0.16553 0.12684 -0.01235 0.01223 0.14002 27 4ZZ 0.06493 -0.05002 0.05180 0.00839 -0.16770 28 4XY -0.04394 -0.03024 -0.04055 -0.09636 -0.09410 29 4XZ 0.00894 0.04203 0.02763 -0.15598 0.08968 30 4YZ -0.00427 -0.01908 -0.02273 -0.03735 -0.36778 31 3 C 1S 0.00071 -0.04254 -0.01734 0.01707 0.02126 32 2S -0.13050 0.52344 -0.38910 0.00549 0.29314 33 2PX 0.00242 -0.00872 -0.00565 -0.03796 0.04895 34 2PY 0.03081 -0.21051 0.06791 0.03491 -0.04880 35 2PZ 0.01045 0.00306 -0.01187 -0.04301 -0.31573 36 3S 0.27534 -0.03635 1.19616 -0.38426 -1.69460 37 3PX -0.16256 -0.05604 -0.08973 -0.05623 0.23653 38 3PY 0.30537 0.66129 -0.48052 -0.08096 0.78606 39 3PZ 0.12955 0.03936 -0.02486 0.21251 0.73242 40 4XX -0.05679 -0.21061 0.01115 0.00232 -0.06615 41 4YY 0.16552 0.12683 -0.01239 0.01223 -0.14005 42 4ZZ -0.06492 -0.05000 0.05184 0.00839 0.16771 43 4XY -0.04395 0.03024 0.04053 0.09636 -0.09411 44 4XZ -0.00894 0.04202 0.02762 -0.15598 -0.08969 45 4YZ -0.00428 0.01904 0.02267 0.03736 -0.36777 46 4 C 1S -0.01134 -0.02239 0.00545 0.00667 0.02809 47 2S -0.17751 0.21691 0.10421 -0.09873 0.53824 48 2PX 0.01306 -0.06951 0.02925 0.00667 -0.11886 49 2PY 0.01505 -0.04443 -0.02196 0.00697 -0.00392 50 2PZ -0.00488 0.02091 -0.01693 -0.00481 0.08891 51 3S 0.70018 0.13813 -0.42365 0.18857 -0.99236 52 3PX -0.18539 0.08717 0.16540 -0.13346 -0.07726 53 3PY -0.27397 0.01389 0.00740 0.04446 0.49701 54 3PZ 0.06522 -0.02671 0.00708 -0.01378 -0.56434 55 4XX 0.02736 -0.07525 -0.01108 -0.00214 0.05067 56 4YY 0.00365 -0.21674 -0.01381 0.05627 0.00793 57 4ZZ -0.01107 0.24164 0.01584 -0.02162 -0.09376 58 4XY 0.07802 0.24196 -0.03035 -0.05931 -0.10022 59 4XZ -0.06051 0.15580 0.08247 -0.17410 0.08700 60 4YZ -0.01247 -0.12140 0.06973 0.01780 -0.17912 61 5 H 1S 0.02693 -0.16573 -0.04404 0.10599 -0.17961 62 2S -0.01833 -0.00878 0.02963 0.00095 -0.08501 63 6 H 1S 0.03695 -0.20673 0.04560 0.01580 0.01302 64 2S -0.00611 0.02059 0.07658 -0.05546 0.14754 65 7 H 1S -0.02692 -0.16572 -0.04401 0.10598 0.17964 66 2S 0.01832 -0.00879 0.02964 0.00095 0.08501 67 8 H 1S -0.03693 -0.20673 0.04559 0.01580 -0.01301 68 2S 0.00611 0.02058 0.07655 -0.05546 -0.14756 69 9 C 1S -0.00105 -0.01035 0.02490 -0.02086 0.01659 70 2S -0.09432 0.01502 0.07425 -0.22689 0.88874 71 2PX 0.00201 0.01405 0.02769 0.02946 0.02522 72 2PY 0.04114 -0.03962 0.14822 -0.08907 0.01322 73 2PZ 0.03663 0.04815 0.00349 0.02113 -0.31480 74 3S 0.09376 0.07880 -0.45461 0.20460 -3.22795 75 3PX -0.02068 -0.03774 -0.08429 -0.03938 -0.10984 76 3PY -0.18514 0.22210 -0.07739 0.17209 -1.67719 77 3PZ -0.21658 -0.06552 0.10955 -0.17382 1.77349 78 4XX 0.06292 0.02407 0.39231 -0.16688 0.04613 79 4YY -0.00070 -0.02456 -0.26022 0.12616 0.06514 80 4ZZ -0.05462 -0.02855 0.01530 -0.03238 -0.18349 81 4XY -0.01811 0.02918 -0.02661 -0.07791 0.01061 82 4XZ -0.03068 0.05080 0.12806 0.00217 0.06247 83 4YZ 0.04195 -0.33054 0.14645 0.04147 -0.05583 84 10 H 1S 0.04926 -0.16764 0.18459 0.03599 -0.13674 85 2S -0.00146 0.10658 -0.02980 0.04119 -0.60896 86 11 C 1S 0.00106 -0.01035 0.02490 -0.02086 -0.01660 87 2S 0.09432 0.01496 0.07413 -0.22690 -0.88877 88 2PX -0.00201 0.01404 0.02768 0.02946 -0.02522 89 2PY 0.04114 0.03962 -0.14822 0.08906 0.01325 90 2PZ -0.03663 0.04818 0.00354 0.02112 0.31480 91 3S -0.09376 0.07907 -0.45414 0.20468 3.22804 92 3PX 0.02068 -0.03773 -0.08426 -0.03938 0.10986 93 3PY -0.18512 -0.22225 0.07715 -0.17213 -1.67724 94 3PZ 0.21659 -0.06567 0.10929 -0.17386 -1.77348 95 4XX -0.06293 0.02405 0.39230 -0.16688 -0.04620 96 4YY 0.00071 -0.02455 -0.26023 0.12616 -0.06509 97 4ZZ 0.05462 -0.02854 0.01534 -0.03237 0.18349 98 4XY -0.01811 -0.02918 0.02662 0.07791 0.01061 99 4XZ 0.03068 0.05080 0.12805 0.00217 -0.06250 100 4YZ 0.04193 0.33053 -0.14645 -0.04148 -0.05584 101 12 H 1S -0.04926 -0.16763 0.18461 0.03600 0.13674 102 2S 0.00145 0.10663 -0.02971 0.04120 0.60896 103 13 H 1S -0.21785 -0.26462 -0.01331 0.06178 0.09601 104 2S -0.07620 -0.21880 0.08117 0.03380 -0.15792 105 14 H 1S 0.21787 -0.26464 -0.01334 0.06178 -0.09599 106 2S 0.07622 -0.21879 0.08119 0.03382 0.15793 107 15 C 1S -0.01953 -0.01230 0.01390 -0.02021 -0.01882 108 2S 0.07862 0.05209 0.15263 0.31400 0.27995 109 2PX -0.06005 0.05612 -0.07070 -0.14010 0.13465 110 2PY 0.01303 -0.00621 -0.01283 -0.07441 -0.06698 111 2PZ 0.07291 0.01640 0.05202 0.12471 0.13609 112 3S 0.49672 0.16327 -0.63444 0.44653 0.35867 113 3PX -0.19794 -0.05464 -0.11443 0.07743 0.87569 114 3PY -0.22481 -0.08050 -0.03581 0.47247 0.07034 115 3PZ -0.15219 -0.20936 -0.39233 -0.59092 -0.21898 116 4XX -0.04721 -0.03444 0.06793 -0.13821 -0.09354 117 4YY 0.10476 -0.04974 0.11773 -0.12079 0.11235 118 4ZZ -0.05129 0.03834 -0.20659 0.24060 -0.11190 119 4XY -0.08632 -0.19502 -0.02956 0.08146 0.00714 120 4XZ 0.10364 -0.08694 0.05804 0.08025 -0.03680 121 4YZ -0.07073 -0.25796 0.01877 -0.27068 -0.05437 122 16 H 1S -0.06685 -0.18001 0.11746 -0.44834 -0.04909 123 2S -0.04371 -0.08261 -0.12613 -0.28841 -0.06214 124 17 C 1S 0.01953 -0.01230 0.01391 -0.02021 0.01882 125 2S -0.07865 0.05207 0.15257 0.31400 -0.27997 126 2PX 0.06005 0.05612 -0.07071 -0.14010 -0.13464 127 2PY 0.01303 0.00620 0.01282 0.07441 -0.06698 128 2PZ -0.07292 0.01637 0.05199 0.12469 -0.13609 129 3S -0.49673 0.16315 -0.63446 0.44645 -0.35861 130 3PX 0.19795 -0.05473 -0.11455 0.07744 -0.87567 131 3PY -0.22479 0.08050 0.03584 -0.47250 0.07034 132 3PZ 0.15225 -0.20928 -0.39226 -0.59085 0.21904 133 4XX 0.04721 -0.03442 0.06795 -0.13820 0.09353 134 4YY -0.10476 -0.04975 0.11771 -0.12079 -0.11237 135 4ZZ 0.05129 0.03835 -0.20657 0.24059 0.11193 136 4XY -0.08633 0.19501 0.02956 -0.08146 0.00712 137 4XZ -0.10364 -0.08695 0.05805 0.08024 0.03680 138 4YZ -0.07076 0.25797 -0.01879 0.27070 -0.05439 139 18 H 1S 0.06687 -0.17998 0.11748 -0.44832 0.04909 140 2S 0.04374 -0.08257 -0.12611 -0.28839 0.06216 141 19 C 1S 0.00000 0.01052 -0.01294 -0.03856 0.00000 142 2S 0.00000 0.16574 -0.01882 -0.02926 -0.00002 143 2PX 0.00000 0.00913 -0.05125 0.09564 0.00000 144 2PY -0.28863 -0.00002 -0.00001 -0.00001 -0.09009 145 2PZ 0.00000 -0.00833 -0.10199 -0.06808 0.00001 146 3S -0.00001 -0.62310 0.26559 0.96740 0.00003 147 3PX 0.00002 -0.30883 -0.54020 -0.02883 0.00006 148 3PY 0.22622 0.00001 0.00000 0.00000 -0.05037 149 3PZ 0.00001 -0.02248 -0.55843 -0.10316 0.00003 150 4XX -0.00001 0.08976 0.45674 0.10112 -0.00004 151 4YY 0.00001 -0.11279 -0.22914 -0.38263 0.00003 152 4ZZ 0.00000 0.02663 -0.20205 0.29455 0.00001 153 4XY 0.57606 0.00003 0.00001 0.00001 -0.01650 154 4XZ -0.00001 0.00148 0.14236 0.14864 -0.00002 155 4YZ -0.43852 -0.00002 -0.00002 -0.00001 -0.07775 156 20 H 1S 0.00000 0.10731 0.28732 -0.30143 -0.00002 157 2S 0.00000 0.05125 0.12695 -0.03733 -0.00001 158 21 H 1S 0.00002 -0.05145 -0.54449 -0.26834 0.00004 159 2S 0.00000 -0.01947 -0.17376 -0.11685 0.00001 160 22 O 1S -0.02504 -0.00006 -0.00536 -0.00189 0.01154 161 2S 0.13270 -0.13142 0.01121 0.46505 0.14805 162 2PX -0.20531 -0.05535 -0.11760 0.04650 -0.04342 163 2PY 0.26793 -0.01660 0.03669 0.10249 -0.02018 164 2PZ 0.15660 -0.03581 -0.07016 -0.04470 -0.03759 165 3S 0.19671 0.35688 0.11627 -0.84027 -0.64796 166 3PX 0.33378 0.02919 0.33422 -0.04048 -0.09271 167 3PY -0.21657 0.13541 -0.02136 -0.17506 -0.02907 168 3PZ -0.24488 0.20124 0.27839 0.18180 0.12774 169 4XX 0.08759 0.06072 -0.06261 -0.05230 0.10080 170 4YY -0.21130 -0.09789 -0.06406 0.10256 0.09687 171 4ZZ 0.12079 0.01492 0.12263 0.12713 -0.10998 172 4XY 0.13024 0.04329 0.22438 0.11492 0.10061 173 4XZ 0.01890 0.10210 0.14756 0.23360 0.21626 174 4YZ -0.12115 0.06259 0.23522 0.00938 0.01593 175 23 O 1S 0.02504 -0.00006 -0.00536 -0.00189 -0.01153 176 2S -0.13271 -0.13145 0.01118 0.46505 -0.14803 177 2PX 0.20532 -0.05533 -0.11758 0.04651 0.04344 178 2PY 0.26793 0.01662 -0.03668 -0.10248 -0.02017 179 2PZ -0.15659 -0.03583 -0.07016 -0.04472 0.03761 180 3S -0.19670 0.35694 0.11638 -0.84029 0.64788 181 3PX -0.33379 0.02917 0.33423 -0.04049 0.09266 182 3PY -0.21656 -0.13543 0.02134 0.17507 -0.02906 183 3PZ 0.24485 0.20126 0.27839 0.18182 -0.12781 184 4XX -0.08759 0.06071 -0.06263 -0.05229 -0.10080 185 4YY 0.21131 -0.09789 -0.06407 0.10257 -0.09685 186 4ZZ -0.12079 0.01492 0.12264 0.12713 0.10997 187 4XY 0.13025 -0.04326 -0.22435 -0.11492 0.10064 188 4XZ -0.01893 0.10208 0.14753 0.23360 -0.21630 189 4YZ -0.12114 -0.06261 -0.23523 -0.00939 0.01596 146 147 148 149 150 V V V V V Eigenvalues -- 2.11050 2.11796 2.13719 2.21859 2.22234 1 1 C 1S 0.01036 0.01216 -0.00759 0.00152 0.01475 2 2S 0.00306 0.17774 -0.09088 0.49311 0.05439 3 2PX -0.01743 -0.05663 0.01573 -0.16862 0.07279 4 2PY -0.02806 0.00285 -0.01635 0.02349 0.02456 5 2PZ -0.08481 -0.06719 -0.03578 0.11321 -0.05552 6 3S -0.32614 -0.54354 0.09373 -0.02463 -0.51917 7 3PX -0.06696 0.45993 -0.02536 -0.06805 0.29493 8 3PY 0.05430 -0.21552 0.05791 -0.02968 -0.07232 9 3PZ -0.39684 0.83906 0.12591 -0.42608 -0.07729 10 4XX -0.41152 0.25567 0.10881 -0.22910 -0.09225 11 4YY 0.10359 0.02096 -0.01660 0.12445 0.03498 12 4ZZ 0.32752 -0.28189 -0.10431 0.01586 0.08846 13 4XY 0.26361 0.11408 -0.02519 -0.01339 0.03233 14 4XZ -0.17288 0.13625 0.07254 0.00268 0.20422 15 4YZ 0.36718 0.44315 0.02918 -0.10118 -0.02430 16 2 C 1S -0.01531 0.00303 -0.01015 -0.01145 -0.06368 17 2S -0.03513 -0.10824 -0.04529 0.64202 -0.59507 18 2PX -0.02663 0.10872 -0.00121 -0.07292 -0.00550 19 2PY 0.00310 -0.05790 0.02053 0.21841 -0.03921 20 2PZ 0.01697 0.05520 0.04158 -0.23653 -0.05050 21 3S 0.42292 0.17585 0.37333 -0.67908 2.57108 22 3PX 0.24447 -0.03515 0.02836 -0.63989 -0.35752 23 3PY 0.27655 0.25478 -0.01483 -1.40456 1.03433 24 3PZ 0.02906 0.36003 0.13649 0.28921 0.31003 25 4XX 0.03965 0.02737 0.09300 -0.13921 0.08101 26 4YY -0.00941 0.13407 0.02691 0.18169 0.07693 27 4ZZ -0.03021 -0.12485 -0.13390 -0.16605 -0.09771 28 4XY 0.15180 -0.15247 0.08953 -0.23739 -0.08452 29 4XZ 0.15924 -0.07826 0.06302 -0.12309 -0.00511 30 4YZ 0.04292 0.00112 0.13315 -0.04118 0.02542 31 3 C 1S -0.01531 -0.00302 -0.01016 0.01146 -0.06368 32 2S -0.03508 0.10827 -0.04530 -0.64192 -0.59521 33 2PX -0.02666 -0.10871 -0.00121 0.07293 -0.00549 34 2PY -0.00312 -0.05790 -0.02052 0.21841 0.03925 35 2PZ 0.01695 -0.05521 0.04157 0.23653 -0.05046 36 3S 0.42282 -0.17605 0.37334 0.67861 2.57126 37 3PX 0.24450 0.03509 0.02837 0.63994 -0.35739 38 3PY -0.27641 0.25487 0.01482 -1.40438 -1.03461 39 3PZ 0.02896 -0.36005 0.13648 -0.28923 0.30998 40 4XX 0.03963 -0.02739 0.09300 0.13921 0.08103 41 4YY -0.00943 -0.13406 0.02689 -0.18171 0.07689 42 4ZZ -0.03018 0.12487 -0.13388 0.16607 -0.09767 43 4XY -0.15184 -0.15244 -0.08954 -0.23740 0.08447 44 4XZ 0.15926 0.07822 0.06302 0.12310 -0.00509 45 4YZ -0.04291 0.00114 -0.13316 -0.04117 -0.02543 46 4 C 1S 0.01036 -0.01217 -0.00759 -0.00152 0.01475 47 2S 0.00302 -0.17774 -0.09087 -0.49312 0.05430 48 2PX -0.01742 0.05663 0.01573 0.16861 0.07282 49 2PY 0.02806 0.00285 0.01635 0.02349 -0.02455 50 2PZ -0.08479 0.06721 -0.03577 -0.11320 -0.05554 51 3S -0.32602 0.54364 0.09368 0.02472 -0.51920 52 3PX -0.06705 -0.45992 -0.02537 0.06799 0.29494 53 3PY -0.05437 -0.21551 -0.05790 -0.02968 0.07230 54 3PZ -0.39708 -0.83896 0.12586 0.42610 -0.07724 55 4XX -0.41158 -0.25556 0.10879 0.22912 -0.09222 56 4YY 0.10357 -0.02097 -0.01660 -0.12446 0.03496 57 4ZZ 0.32761 0.28178 -0.10430 -0.01586 0.08847 58 4XY -0.26358 0.11416 0.02519 -0.01339 -0.03233 59 4XZ -0.17292 -0.13622 0.07254 -0.00272 0.20422 60 4YZ -0.36706 0.44325 -0.02916 -0.10119 0.02428 61 5 H 1S 0.44518 -0.12627 -0.06922 0.12581 -0.06058 62 2S 0.04359 -0.28356 -0.03624 0.11442 0.01438 63 6 H 1S -0.40777 0.23001 0.04021 -0.04112 -0.00071 64 2S 0.00723 0.29537 0.07591 -0.15303 0.04137 65 7 H 1S 0.44522 0.12615 -0.06921 -0.12580 -0.06060 66 2S 0.04366 0.28355 -0.03623 -0.11443 0.01437 67 8 H 1S -0.40783 -0.22990 0.04020 0.04111 -0.00071 68 2S 0.00715 -0.29538 0.07590 0.15303 0.04139 69 9 C 1S 0.00043 0.00822 0.02806 -0.03444 0.03306 70 2S -0.04917 0.09857 0.50533 -0.53994 0.40633 71 2PX -0.02929 0.03688 -0.03156 -0.00119 -0.04459 72 2PY -0.03612 -0.07930 0.17355 0.03240 0.13511 73 2PZ -0.05141 -0.03777 -0.08956 0.06084 -0.03829 74 3S -0.09184 -0.75013 -0.56719 3.55312 -1.33974 75 3PX -0.02424 -0.14101 0.03229 0.32965 0.05849 76 3PY 0.04668 -0.12671 -0.28906 2.07968 0.00567 77 3PZ 0.17950 0.49623 0.43404 -1.63628 0.64185 78 4XX 0.06588 0.02387 0.22941 0.20914 0.38728 79 4YY 0.13430 -0.03887 -0.24027 0.05240 -0.13739 80 4ZZ -0.23957 0.01077 0.05659 -0.16708 -0.23206 81 4XY 0.06527 0.03107 0.03682 0.17539 -0.04623 82 4XZ 0.13164 -0.05827 0.00217 -0.19034 0.04804 83 4YZ 0.07448 -0.08924 -0.03791 -0.09127 0.14207 84 10 H 1S 0.12286 -0.07789 -0.03154 0.20531 0.24521 85 2S -0.12708 -0.09841 -0.14475 0.64709 -0.14387 86 11 C 1S 0.00042 -0.00822 0.02806 0.03444 0.03306 87 2S -0.04920 -0.09859 0.50530 0.53987 0.40642 88 2PX -0.02930 -0.03687 -0.03157 0.00120 -0.04459 89 2PY 0.03610 -0.07930 -0.17356 0.03243 -0.13510 90 2PZ -0.05141 0.03779 -0.08954 -0.06084 -0.03830 91 3S -0.09154 0.75021 -0.56712 -3.55287 -1.34039 92 3PX -0.02420 0.14102 0.03230 -0.32965 0.05843 93 3PY -0.04676 -0.12673 0.28905 2.07972 -0.00527 94 3PZ 0.17933 -0.49631 0.43398 1.63611 0.64214 95 4XX 0.06588 -0.02391 0.22941 -0.20922 0.38724 96 4YY 0.13431 0.03885 -0.24027 -0.05237 -0.13741 97 4ZZ -0.23958 -0.01071 0.05659 0.16713 -0.23203 98 4XY -0.06525 0.03108 -0.03682 0.17539 0.04626 99 4XZ 0.13166 0.05824 0.00217 0.19033 0.04807 100 4YZ -0.07451 -0.08921 0.03791 -0.09124 -0.14209 101 12 H 1S 0.12288 0.07785 -0.03154 -0.20535 0.24518 102 2S -0.12704 0.09845 -0.14473 -0.64707 -0.14398 103 13 H 1S 0.01689 0.05178 -0.05954 0.35292 -0.10795 104 2S 0.11966 -0.09305 -0.06685 0.34131 0.19391 105 14 H 1S 0.01690 -0.05178 -0.05955 -0.35290 -0.10801 106 2S 0.11969 0.09302 -0.06685 -0.34135 0.19385 107 15 C 1S 0.00990 0.03605 -0.01736 -0.03804 0.02489 108 2S -0.16998 0.42338 -0.26627 -0.59755 0.54401 109 2PX -0.01815 0.13058 0.05643 -0.08572 -0.16517 110 2PY 0.02815 -0.01807 0.06159 -0.09787 -0.12451 111 2PZ -0.04649 -0.04848 -0.07575 -0.19750 0.01018 112 3S 0.03718 -1.47531 0.35884 1.60437 -1.23673 113 3PX -0.16912 -0.54984 -0.18737 -0.47529 -0.06650 114 3PY -0.07471 -0.03600 -0.19532 -0.28927 0.22075 115 3PZ 0.09042 0.60443 0.33355 2.02500 -0.77331 116 4XX 0.07659 0.16014 0.10527 0.08888 -0.19292 117 4YY 0.04114 -0.01513 -0.06940 0.05008 -0.06444 118 4ZZ -0.04180 -0.19400 -0.05362 -0.09043 0.21233 119 4XY -0.00978 -0.07234 -0.00054 0.06950 0.04834 120 4XZ -0.02554 -0.06712 -0.04666 0.15745 -0.16762 121 4YZ -0.01484 -0.21381 -0.06840 0.08250 -0.15681 122 16 H 1S 0.07064 0.34018 0.02477 0.33409 -0.25236 123 2S -0.00984 0.32744 0.11931 0.53948 -0.08678 124 17 C 1S 0.00989 -0.03605 -0.01736 0.03803 0.02490 125 2S -0.17010 -0.42333 -0.26628 0.59745 0.54412 126 2PX -0.01819 -0.13057 0.05642 0.08575 -0.16516 127 2PY -0.02815 -0.01806 -0.06159 -0.09788 0.12449 128 2PZ -0.04648 0.04850 -0.07575 0.19750 0.01022 129 3S 0.03752 1.47533 0.35887 -1.60413 -1.23700 130 3PX -0.16900 0.54990 -0.18736 0.47532 -0.06637 131 3PY 0.07468 -0.03605 0.19531 -0.28928 -0.22083 132 3PZ 0.09027 -0.60446 0.33351 -2.02484 -0.77373 133 4XX 0.07655 -0.16017 0.10526 -0.08884 -0.19294 134 4YY 0.04114 0.01511 -0.06940 -0.05007 -0.06444 135 4ZZ -0.04175 0.19403 -0.05361 0.09039 0.21234 136 4XY 0.00976 -0.07234 0.00054 0.06950 -0.04833 137 4XZ -0.02552 0.06713 -0.04665 -0.15742 -0.16764 138 4YZ 0.01478 -0.21381 0.06839 0.08247 0.15684 139 18 H 1S 0.07055 -0.34021 0.02476 -0.33405 -0.25244 140 2S -0.00993 -0.32744 0.11929 -0.53947 -0.08689 141 19 C 1S 0.00890 0.00000 -0.00595 0.00000 -0.03960 142 2S 0.15212 -0.00002 0.07775 0.00005 -0.59056 143 2PX 0.03244 0.00000 0.05493 0.00001 -0.09405 144 2PY -0.00001 -0.05113 -0.00001 0.01763 0.00000 145 2PZ 0.00287 0.00000 -0.00971 0.00000 -0.01128 146 3S -0.32543 0.00004 0.49068 -0.00013 1.47554 147 3PX -0.24406 0.00002 0.17177 -0.00012 1.35692 148 3PY 0.00000 0.03446 0.00000 -0.03257 0.00000 149 3PZ 0.05168 -0.00003 0.67736 -0.00001 0.15515 150 4XX -0.00951 0.00000 -0.10966 0.00003 -0.31695 151 4YY -0.02652 0.00001 -0.18357 -0.00002 0.24891 152 4ZZ 0.03017 -0.00001 0.36175 -0.00001 0.07736 153 4XY -0.00001 -0.08065 0.00000 0.00085 0.00001 154 4XZ 0.11401 -0.00003 0.56752 0.00004 -0.44814 155 4YZ -0.00002 -0.15717 -0.00001 -0.01158 0.00001 156 20 H 1S -0.00632 0.00002 -0.59196 0.00003 -0.29284 157 2S 0.04662 0.00000 -0.14305 0.00002 -0.21783 158 21 H 1S -0.02827 0.00001 -0.07794 -0.00004 0.41705 159 2S -0.04515 0.00000 0.12340 -0.00002 0.28082 160 22 O 1S -0.00059 -0.00272 -0.00261 -0.01358 0.01205 161 2S -0.04360 0.16967 0.31339 -0.26641 0.10661 162 2PX -0.04823 0.09363 -0.05668 -0.04035 0.11600 163 2PY 0.02768 0.01234 0.11459 -0.01964 -0.08230 164 2PZ 0.00371 -0.03057 0.14533 -0.04027 -0.03261 165 3S 0.10275 -0.18100 -0.64675 1.16049 -0.48865 166 3PX 0.03674 -0.19144 -0.07752 0.46750 -0.01633 167 3PY -0.01343 0.01038 -0.23266 0.15980 -0.14228 168 3PZ 0.05291 0.07202 -0.32599 0.14066 -0.15262 169 4XX 0.05387 -0.04730 0.14434 0.04617 0.02931 170 4YY -0.02726 0.14116 0.13406 -0.02946 0.07602 171 4ZZ -0.04244 -0.03511 -0.21168 -0.12665 -0.05600 172 4XY -0.03044 0.03641 -0.05297 0.02336 -0.06752 173 4XZ 0.07458 0.07506 -0.02786 0.21874 0.05509 174 4YZ 0.01277 -0.11537 -0.21864 -0.01331 0.00987 175 23 O 1S -0.00059 0.00272 -0.00261 0.01357 0.01205 176 2S -0.04365 -0.16966 0.31337 0.26639 0.10666 177 2PX -0.04826 -0.09361 -0.05668 0.04033 0.11601 178 2PY -0.02768 0.01235 -0.11458 -0.01965 0.08230 179 2PZ 0.00372 0.03056 0.14533 0.04027 -0.03260 180 3S 0.10281 0.18097 -0.64674 -1.16041 -0.48888 181 3PX 0.03680 0.19143 -0.07751 -0.46750 -0.01642 182 3PY 0.01344 0.01037 0.23265 0.15978 0.14231 183 3PZ 0.05289 -0.07201 -0.32599 -0.14063 -0.15266 184 4XX 0.05388 0.04727 0.14434 -0.04618 0.02931 185 4YY -0.02730 -0.14116 0.13405 0.02945 0.07603 186 4ZZ -0.04243 0.03515 -0.21167 0.12666 -0.05598 187 4XY 0.03045 0.03639 0.05298 0.02335 0.06753 188 4XZ 0.07456 -0.07508 -0.02787 -0.21875 0.05504 189 4YZ -0.01281 -0.11538 0.21863 -0.01331 -0.00986 151 152 153 154 155 V V V V V Eigenvalues -- 2.24537 2.25094 2.28206 2.28517 2.31064 1 1 C 1S 0.00675 -0.01728 0.01963 0.00115 -0.00447 2 2S 0.15933 -0.38492 -0.01332 0.21802 -0.12789 3 2PX -0.02635 0.05488 0.06189 0.01675 -0.05123 4 2PY 0.05192 -0.05206 -0.01991 0.09215 -0.02798 5 2PZ -0.01213 0.02783 -0.00888 0.01539 -0.02049 6 3S -0.38249 1.20863 -0.39162 -0.17581 0.76094 7 3PX -0.09339 -0.54414 0.21785 0.12582 -0.01933 8 3PY -0.30802 0.31142 0.05630 -0.14418 0.07914 9 3PZ 0.34589 -0.35832 -0.13275 -0.14099 0.10489 10 4XX 0.03447 0.02253 0.00084 -0.06658 0.00474 11 4YY 0.04598 -0.07199 0.14113 -0.15364 -0.04816 12 4ZZ -0.11987 0.13162 -0.08870 0.18420 0.08747 13 4XY -0.08055 -0.25241 -0.05148 -0.08735 0.23858 14 4XZ -0.30852 -0.02916 0.35951 0.09629 0.08209 15 4YZ -0.07660 0.00184 -0.05264 0.05027 0.21706 16 2 C 1S 0.02521 0.00961 -0.01976 -0.02649 0.00804 17 2S -0.25056 0.09897 0.03898 -0.15200 0.46874 18 2PX 0.00926 -0.04536 0.05027 0.04904 -0.05243 19 2PY -0.10346 -0.00137 0.04119 0.01284 0.13518 20 2PZ -0.02557 -0.14503 -0.04587 -0.06234 0.02095 21 3S -0.10468 -0.60870 0.22195 0.80695 -0.51036 22 3PX -0.34339 -0.02029 0.46847 -0.40425 -0.12385 23 3PY 0.27025 -0.31646 0.18346 0.31073 -0.75549 24 3PZ 0.07830 0.17771 0.07093 0.08225 0.29236 25 4XX 0.07402 -0.14215 -0.03011 0.11297 0.02259 26 4YY -0.11163 0.00007 0.00898 0.03027 0.08892 27 4ZZ 0.11860 0.12863 0.01891 -0.11927 -0.18541 28 4XY -0.16238 0.06658 0.32585 -0.35494 0.13276 29 4XZ -0.09903 0.03965 0.06061 -0.25708 0.11159 30 4YZ 0.01217 -0.00196 0.05261 0.07893 -0.03158 31 3 C 1S -0.02521 -0.00961 -0.01975 -0.02649 -0.00804 32 2S 0.25057 -0.09897 0.03899 -0.15198 -0.46872 33 2PX -0.00926 0.04536 0.05027 0.04904 0.05243 34 2PY -0.10346 -0.00137 -0.04119 -0.01284 0.13517 35 2PZ 0.02557 0.14502 -0.04587 -0.06234 -0.02095 36 3S 0.10466 0.60873 0.22184 0.80692 0.51029 37 3PX 0.34341 0.02030 0.46844 -0.40426 0.12385 38 3PY 0.27025 -0.31648 -0.18343 -0.31070 -0.75547 39 3PZ -0.07831 -0.17771 0.07094 0.08226 -0.29235 40 4XX -0.07402 0.14215 -0.03012 0.11297 -0.02260 41 4YY 0.11164 -0.00007 0.00897 0.03027 -0.08892 42 4ZZ -0.11859 -0.12863 0.01892 -0.11927 0.18541 43 4XY -0.16238 0.06657 -0.32583 0.35493 0.13276 44 4XZ 0.09903 -0.03965 0.06062 -0.25708 -0.11159 45 4YZ 0.01216 -0.00197 -0.05261 -0.07893 -0.03157 46 4 C 1S -0.00675 0.01729 0.01962 0.00115 0.00447 47 2S -0.15932 0.38491 -0.01335 0.21802 0.12789 48 2PX 0.02635 -0.05488 0.06189 0.01675 0.05122 49 2PY 0.05192 -0.05206 0.01991 -0.09215 -0.02798 50 2PZ 0.01213 -0.02783 -0.00888 0.01540 0.02050 51 3S 0.38247 -1.20865 -0.39148 -0.17579 -0.76092 52 3PX 0.09340 0.54414 0.21779 0.12581 0.01932 53 3PY -0.30803 0.31142 -0.05634 0.14417 0.07914 54 3PZ -0.34588 0.35830 -0.13272 -0.14102 -0.10489 55 4XX -0.03448 -0.02254 0.00084 -0.06658 -0.00474 56 4YY -0.04598 0.07200 0.14114 -0.15364 0.04816 57 4ZZ 0.11988 -0.13162 -0.08871 0.18422 -0.08747 58 4XY -0.08054 -0.25241 0.05150 0.08736 0.23857 59 4XZ 0.30853 0.02919 0.35949 0.09628 -0.08210 60 4YZ -0.07659 0.00184 0.05262 -0.05025 0.21705 61 5 H 1S 0.10361 -0.05850 -0.15127 -0.05079 0.00614 62 2S -0.06972 0.18462 0.03001 0.05692 -0.12631 63 6 H 1S 0.17412 -0.22560 0.08907 -0.10856 -0.14537 64 2S 0.05222 -0.16143 -0.03701 -0.01995 0.01007 65 7 H 1S -0.10362 0.05849 -0.15127 -0.05079 -0.00613 66 2S 0.06972 -0.18461 0.03002 0.05693 0.12631 67 8 H 1S -0.17411 0.22559 0.08906 -0.10857 0.14536 68 2S -0.05222 0.16142 -0.03701 -0.01997 -0.01007 69 9 C 1S -0.01570 -0.02034 0.00437 -0.00218 -0.00648 70 2S 0.00760 -0.34091 -0.20546 -0.25147 0.16658 71 2PX -0.00328 0.02464 -0.01829 0.04648 -0.02578 72 2PY 0.08010 0.08391 -0.09242 -0.10877 -0.03996 73 2PZ 0.01934 0.09622 0.03595 0.04023 -0.12474 74 3S 0.08775 1.74838 -0.06635 -0.17197 0.35251 75 3PX 0.16182 -0.14589 -0.09324 0.09253 -0.12966 76 3PY -0.08589 0.86492 0.17358 0.26045 0.40819 77 3PZ 0.12820 -0.84572 0.01073 0.01645 0.06795 78 4XX -0.20414 -0.08773 -0.02507 0.03928 0.05197 79 4YY 0.05457 0.06914 0.22379 0.24359 -0.00958 80 4ZZ 0.08891 0.06138 -0.18551 -0.29695 -0.07961 81 4XY 0.05240 0.10865 0.06791 -0.11572 -0.13136 82 4XZ -0.25998 0.32105 0.17027 -0.24902 0.21947 83 4YZ 0.14169 0.10147 0.05897 0.11866 -0.15239 84 10 H 1S -0.04659 0.10179 0.09499 0.17019 -0.01343 85 2S -0.08363 0.26919 -0.00209 0.00259 0.04229 86 11 C 1S 0.01570 0.02034 0.00437 -0.00218 0.00648 87 2S -0.00762 0.34089 -0.20547 -0.25147 -0.16660 88 2PX 0.00329 -0.02464 -0.01829 0.04648 0.02579 89 2PY 0.08011 0.08391 0.09242 0.10877 -0.03996 90 2PZ -0.01934 -0.09622 0.03595 0.04023 0.12474 91 3S -0.08773 -1.74838 -0.06628 -0.17191 -0.35248 92 3PX -0.16183 0.14589 -0.09324 0.09253 0.12966 93 3PY -0.08590 0.86493 -0.17360 -0.26048 0.40818 94 3PZ -0.12821 0.84570 0.01070 0.01643 -0.06798 95 4XX 0.20413 0.08773 -0.02508 0.03928 -0.05197 96 4YY -0.05455 -0.06912 0.22379 0.24359 0.00958 97 4ZZ -0.08892 -0.06140 -0.18550 -0.29695 0.07962 98 4XY 0.05241 0.10864 -0.06791 0.11571 -0.13137 99 4XZ 0.25997 -0.32105 0.17027 -0.24902 -0.21947 100 4YZ 0.14168 0.10147 -0.05899 -0.11868 -0.15239 101 12 H 1S 0.04659 -0.10178 0.09499 0.17019 0.01342 102 2S 0.08363 -0.26919 -0.00208 0.00259 -0.04229 103 13 H 1S -0.15400 0.00581 0.01002 -0.02534 0.15803 104 2S -0.04934 0.05021 0.07851 0.08584 0.17817 105 14 H 1S 0.15401 -0.00581 0.01001 -0.02533 -0.15803 106 2S 0.04934 -0.05020 0.07852 0.08585 -0.17818 107 15 C 1S 0.00360 -0.01418 -0.01599 0.02820 0.00778 108 2S 0.25342 -0.82752 -0.00394 0.02077 -0.21796 109 2PX 0.11564 0.06633 0.02007 0.08813 -0.03532 110 2PY -0.06916 0.00616 0.01366 0.00064 0.02237 111 2PZ 0.00081 -0.16700 0.03226 -0.03576 -0.09562 112 3S -0.35037 1.33259 0.32521 -0.80672 -0.10257 113 3PX -0.42290 0.14833 -0.08633 0.03695 -0.35343 114 3PY -0.00406 -0.59906 0.09223 -0.07905 0.26226 115 3PZ 0.57796 0.68292 0.24826 -0.29136 0.68590 116 4XX 0.09565 0.32203 -0.10405 -0.05724 0.09989 117 4YY 0.12358 -0.10938 -0.05517 0.20882 -0.08381 118 4ZZ -0.29947 -0.10210 0.13848 -0.12360 0.05584 119 4XY -0.01842 -0.07824 -0.05525 0.07284 -0.10242 120 4XZ -0.20943 -0.16010 -0.20657 -0.18195 -0.05043 121 4YZ 0.21631 -0.06020 0.14283 0.05982 0.17657 122 16 H 1S 0.37297 0.07772 -0.01152 0.07878 0.15514 123 2S 0.15566 0.17738 0.10005 -0.02478 0.16150 124 17 C 1S -0.00360 0.01418 -0.01599 0.02820 -0.00778 125 2S -0.25344 0.82753 -0.00395 0.02076 0.21795 126 2PX -0.11564 -0.06633 0.02008 0.08813 0.03532 127 2PY -0.06917 0.00617 -0.01366 -0.00064 0.02237 128 2PZ -0.00081 0.16700 0.03225 -0.03576 0.09562 129 3S 0.35040 -1.33259 0.32522 -0.80668 0.10259 130 3PX 0.42290 -0.14836 -0.08634 0.03695 0.35344 131 3PY -0.00407 -0.59907 -0.09220 0.07905 0.26225 132 3PZ -0.57795 -0.68289 0.24831 -0.29134 -0.68589 133 4XX -0.09566 -0.32204 -0.10403 -0.05723 -0.09989 134 4YY -0.12356 0.10937 -0.05518 0.20882 0.08382 135 4ZZ 0.29947 0.10211 0.13847 -0.12361 -0.05585 136 4XY -0.01842 -0.07823 0.05525 -0.07284 -0.10242 137 4XZ 0.20942 0.16009 -0.20659 -0.18195 0.05044 138 4YZ 0.21631 -0.06021 -0.14281 -0.05984 0.17657 139 18 H 1S -0.37297 -0.07771 -0.01151 0.07879 -0.15514 140 2S -0.15566 -0.17737 0.10007 -0.02477 -0.16150 141 19 C 1S 0.00000 0.00000 -0.00584 0.00356 0.00000 142 2S 0.00001 0.00001 0.23274 -0.00465 0.00000 143 2PX 0.00000 0.00000 0.09935 -0.07789 0.00000 144 2PY 0.00698 -0.08576 0.00000 0.00000 0.02367 145 2PZ 0.00000 0.00000 -0.06457 0.01804 0.00000 146 3S -0.00003 0.00000 0.04036 -0.28459 -0.00002 147 3PX -0.00003 -0.00002 -0.42117 -0.14157 -0.00001 148 3PY 0.03101 0.12803 0.00000 0.00000 0.04898 149 3PZ 0.00000 -0.00001 -0.25928 0.27393 0.00000 150 4XX 0.00001 0.00000 -0.13014 0.10335 0.00002 151 4YY -0.00001 0.00000 -0.11915 -0.02726 -0.00001 152 4ZZ 0.00001 0.00000 0.23971 -0.06976 -0.00001 153 4XY 0.29531 0.02153 0.00000 -0.00001 0.41111 154 4XZ 0.00001 0.00000 0.08634 0.32429 0.00001 155 4YZ 0.27296 -0.20713 0.00001 -0.00001 0.42290 156 20 H 1S 0.00000 0.00000 -0.06089 -0.02211 0.00001 157 2S 0.00001 0.00000 0.15462 -0.05625 0.00000 158 21 H 1S -0.00001 -0.00001 -0.10417 -0.14223 -0.00001 159 2S 0.00000 -0.00001 -0.20895 0.09399 0.00000 160 22 O 1S -0.01531 -0.01958 0.00909 -0.02399 -0.01474 161 2S 0.10098 0.30501 0.12559 -0.18476 -0.09689 162 2PX 0.05927 0.13992 -0.06871 -0.04368 -0.01420 163 2PY 0.05477 0.13089 0.04104 0.00518 0.04474 164 2PZ -0.07515 -0.05994 0.01483 0.05678 -0.07061 165 3S 0.15052 -0.09331 -0.37133 0.81159 0.55110 166 3PX 0.08095 -0.12956 0.04196 0.20454 0.32288 167 3PY -0.04699 -0.11642 -0.11081 0.23384 -0.05072 168 3PZ 0.18882 0.15034 0.02812 -0.15839 0.20373 169 4XX -0.08023 -0.01230 -0.27889 -0.07694 -0.07867 170 4YY -0.03325 -0.00829 0.00656 0.04667 -0.16544 171 4ZZ 0.08525 0.03480 0.34620 -0.12325 0.17843 172 4XY 0.11625 -0.11076 0.20107 0.09187 0.12353 173 4XZ 0.05741 0.27450 -0.16868 -0.16110 0.07543 174 4YZ 0.20031 -0.05724 -0.02903 -0.06767 0.30767 175 23 O 1S 0.01531 0.01958 0.00909 -0.02399 0.01474 176 2S -0.10098 -0.30500 0.12561 -0.18476 0.09689 177 2PX -0.05927 -0.13992 -0.06870 -0.04368 0.01420 178 2PY 0.05477 0.13089 -0.04105 -0.00518 0.04474 179 2PZ 0.07515 0.05994 0.01482 0.05678 0.07062 180 3S -0.15050 0.09329 -0.37135 0.81161 -0.55107 181 3PX -0.08095 0.12956 0.04195 0.20455 -0.32288 182 3PY -0.04700 -0.11642 0.11082 -0.23385 -0.05074 183 3PZ -0.18882 -0.15033 0.02813 -0.15838 -0.20372 184 4XX 0.08021 0.01228 -0.27890 -0.07695 0.07867 185 4YY 0.03325 0.00829 0.00657 0.04667 0.16544 186 4ZZ -0.08524 -0.03478 0.34619 -0.12325 -0.17844 187 4XY 0.11624 -0.11077 -0.20107 -0.09188 0.12354 188 4XZ -0.05741 -0.27451 -0.16865 -0.16110 -0.07543 189 4YZ 0.20031 -0.05723 0.02904 0.06766 0.30768 156 157 158 159 160 V V V V V Eigenvalues -- 2.36417 2.41737 2.42058 2.44679 2.45427 1 1 C 1S 0.10630 0.00751 0.01298 -0.02790 0.00638 2 2S 0.57710 0.04629 -0.06916 -0.09629 0.06421 3 2PX 0.10339 0.00777 0.08696 -0.10087 0.00008 4 2PY -0.13310 -0.03120 0.03464 0.04149 0.01931 5 2PZ -0.10005 0.01608 -0.04017 0.01379 -0.00374 6 3S -4.15233 -0.24846 -0.24963 1.38279 -0.17779 7 3PX 1.43862 0.34927 0.08112 0.16228 0.06678 8 3PY -1.22973 0.13871 -0.04401 0.19916 -0.06727 9 3PZ -0.20306 0.18183 -0.05261 1.07256 -0.05369 10 4XX -0.07585 0.19210 0.02696 0.25693 0.21037 11 4YY -0.33306 -0.04381 0.00904 0.11211 0.00023 12 4ZZ 0.47871 -0.13972 0.03045 -0.39010 -0.19471 13 4XY 0.12097 -0.25547 -0.06732 -0.07019 0.01612 14 4XZ 0.35879 0.29462 0.05626 0.16238 0.14752 15 4YZ -0.10742 -0.15233 0.03739 -0.43324 -0.04719 16 2 C 1S -0.08260 -0.00196 -0.02609 0.03950 -0.01770 17 2S -0.83531 0.11838 -0.15593 0.57325 -0.07832 18 2PX 0.15525 0.10259 -0.04319 0.04372 -0.07353 19 2PY -0.07852 0.04376 0.01528 0.07011 -0.00744 20 2PZ -0.01048 0.09739 0.03353 0.09860 -0.00284 21 3S 3.57917 -0.11735 0.88859 -2.20225 0.57141 22 3PX 0.39487 0.27205 -0.15343 -0.32889 -0.03300 23 3PY 1.71205 -0.13783 0.72194 -1.04748 0.39104 24 3PZ -0.16683 -0.34152 -0.07520 -0.28877 0.29833 25 4XX 0.03463 0.01211 0.35340 -0.17958 0.18807 26 4YY -0.01088 -0.01346 -0.64707 0.07395 -0.19423 27 4ZZ 0.03973 -0.03030 0.30201 0.02984 -0.00051 28 4XY 0.23344 0.02461 -0.13181 0.03755 0.01713 29 4XZ -0.18297 -0.01464 0.05975 -0.04230 0.15782 30 4YZ -0.10139 0.01278 0.09993 0.02911 0.30327 31 3 C 1S 0.08260 0.00197 -0.02608 -0.03950 -0.01771 32 2S 0.83530 -0.11831 -0.15591 -0.57325 -0.07842 33 2PX -0.15525 -0.10257 -0.04322 -0.04371 -0.07354 34 2PY -0.07852 0.04376 -0.01527 0.07010 0.00745 35 2PZ 0.01048 -0.09740 0.03350 -0.09860 -0.00286 36 3S -3.57915 0.11702 0.88838 2.20221 0.57180 37 3PX -0.39488 -0.27201 -0.15356 0.32888 -0.03294 38 3PY 1.71205 -0.13755 -0.72186 -1.04748 -0.39122 39 3PZ 0.16678 0.34155 -0.07507 0.28875 0.29839 40 4XX -0.03463 -0.01224 0.35338 0.17957 0.18809 41 4YY 0.01089 0.01369 -0.64706 -0.07397 -0.19426 42 4ZZ -0.03973 0.03018 0.30203 -0.02982 -0.00050 43 4XY 0.23345 0.02457 0.13181 0.03757 -0.01711 44 4XZ 0.18297 0.01462 0.05975 0.04228 0.15783 45 4YZ -0.10138 0.01281 -0.09990 0.02915 -0.30327 46 4 C 1S -0.10630 -0.00751 0.01297 0.02790 0.00638 47 2S -0.57710 -0.04626 -0.06918 0.09628 0.06422 48 2PX -0.10340 -0.00780 0.08695 0.10087 0.00010 49 2PY -0.13309 -0.03119 -0.03466 0.04149 -0.01930 50 2PZ 0.10005 -0.01607 -0.04016 -0.01379 -0.00374 51 3S 4.15233 0.24856 -0.24938 -1.38278 -0.17801 52 3PX -1.43863 -0.34929 0.08098 -0.16227 0.06673 53 3PY -1.22971 0.13870 0.04403 0.19915 0.06729 54 3PZ 0.20307 -0.18181 -0.05261 -1.07256 -0.05388 55 4XX 0.07585 -0.19210 0.02690 -0.25696 0.21033 56 4YY 0.33306 0.04381 0.00907 -0.11212 0.00022 57 4ZZ -0.47871 0.13970 0.03047 0.39014 -0.19466 58 4XY 0.12097 -0.25550 0.06724 -0.07017 -0.01613 59 4XZ -0.35880 -0.29464 0.05615 -0.16242 0.14750 60 4YZ -0.10743 -0.15231 -0.03741 -0.43325 0.04712 61 5 H 1S -0.03208 -0.30573 -0.02577 -0.46400 -0.09312 62 2S -0.16976 0.00980 0.04623 -0.22030 0.04768 63 6 H 1S 0.12034 0.20748 -0.02008 0.44834 0.12320 64 2S 0.09339 0.01618 0.04101 0.06951 -0.03369 65 7 H 1S 0.03208 0.30574 -0.02569 0.46402 -0.09304 66 2S 0.16976 -0.00982 0.04622 0.22029 0.04773 67 8 H 1S -0.12034 -0.20747 -0.02013 -0.44836 0.12313 68 2S -0.09339 -0.01620 0.04100 -0.06951 -0.03371 69 9 C 1S 0.00727 0.01412 0.01596 0.01754 0.00334 70 2S 0.12956 0.16380 -0.07284 0.01796 -0.32116 71 2PX 0.00654 0.07067 -0.02164 -0.02080 -0.01159 72 2PY 0.08462 -0.05738 0.05248 -0.08654 -0.08826 73 2PZ 0.03554 -0.03425 0.15179 -0.02833 0.12735 74 3S -1.80650 -0.68619 -0.26862 0.39370 -0.22162 75 3PX -0.02525 0.20452 0.01940 -0.09762 -0.08363 76 3PY -0.51323 -0.52023 -0.08761 -0.17720 0.26104 77 3PZ 1.12540 0.16184 0.23053 -0.56435 0.01983 78 4XX 0.03143 0.06159 0.03549 0.12907 -0.01205 79 4YY 0.10233 -0.06986 0.04445 -0.10438 0.24873 80 4ZZ -0.14142 -0.01607 -0.04149 0.01030 -0.21437 81 4XY 0.01678 0.62620 0.00265 -0.42864 0.02103 82 4XZ -0.13188 -0.00609 -0.00870 -0.03768 0.15452 83 4YZ 0.03557 -0.00092 -0.17230 -0.06264 0.01089 84 10 H 1S -0.02100 -0.02468 -0.10869 0.03635 0.07885 85 2S -0.30059 -0.08426 -0.02362 0.10335 0.03969 86 11 C 1S -0.00727 -0.01413 0.01596 -0.01754 0.00334 87 2S -0.12955 -0.16378 -0.07291 -0.01793 -0.32117 88 2PX -0.00654 -0.07066 -0.02167 0.02080 -0.01159 89 2PY 0.08462 -0.05736 -0.05249 -0.08656 0.08825 90 2PZ -0.03555 0.03420 0.15181 0.02832 0.12736 91 3S 1.80649 0.68629 -0.26824 -0.39368 -0.22171 92 3PX 0.02525 -0.20452 0.01933 0.09763 -0.08361 93 3PY -0.51325 -0.52027 0.08739 -0.17714 -0.26107 94 3PZ -1.12538 -0.16192 0.23037 0.56436 0.01993 95 4XX -0.03142 -0.06160 0.03547 -0.12907 -0.01206 96 4YY -0.10234 0.06984 0.04448 0.10434 0.24874 97 4ZZ 0.14143 0.01608 -0.04149 -0.01027 -0.21437 98 4XY 0.01679 0.62620 -0.00239 -0.42864 -0.02110 99 4XZ 0.13187 0.00608 -0.00870 0.03766 0.15453 100 4YZ 0.03557 -0.00098 0.17230 -0.06263 -0.01091 101 12 H 1S 0.02100 0.02472 -0.10867 -0.03637 0.07884 102 2S 0.30058 0.08427 -0.02356 -0.10336 0.03968 103 13 H 1S -0.00321 0.00564 0.43598 0.04885 0.13857 104 2S -0.29092 0.04237 0.09225 0.13274 0.09250 105 14 H 1S 0.00320 -0.00580 0.43599 -0.04883 0.13857 106 2S 0.29092 -0.04240 0.09225 -0.13274 0.09247 107 15 C 1S 0.03275 0.02101 0.03095 0.06531 0.00722 108 2S 0.37189 0.18108 -0.13855 0.26213 0.30497 109 2PX 0.20180 -0.02976 -0.08497 0.04887 -0.00229 110 2PY -0.02260 0.04721 -0.03265 0.04007 -0.14208 111 2PZ 0.03741 0.04852 -0.08222 -0.08006 0.01559 112 3S -0.46739 -0.79628 -0.41106 -2.52449 -0.46902 113 3PX -0.10260 0.08363 -0.32392 -0.25722 0.10382 114 3PY 0.36803 0.41224 -0.00574 1.07575 0.12497 115 3PZ 0.15520 -0.71349 -0.24977 -0.23810 -0.52307 116 4XX 0.21636 -0.02697 0.09914 0.12043 0.04598 117 4YY -0.04284 -0.06340 0.11447 -0.21252 -0.11677 118 4ZZ -0.23897 0.09684 -0.09998 0.11890 -0.04515 119 4XY 0.09481 -0.15350 -0.11318 0.00906 0.02721 120 4XZ 0.06766 0.01549 -0.10737 -0.03476 -0.02348 121 4YZ 0.13212 -0.12149 -0.08724 0.06632 -0.22861 122 16 H 1S 0.28140 -0.15263 0.02685 0.14230 -0.12368 123 2S -0.10662 -0.23311 -0.06521 -0.06643 -0.13364 124 17 C 1S -0.03275 -0.02102 0.03094 -0.06531 0.00721 125 2S -0.37189 -0.18103 -0.13860 -0.26220 0.30491 126 2PX -0.20180 0.02980 -0.08496 -0.04888 -0.00229 127 2PY -0.02260 0.04720 0.03266 0.04005 0.14209 128 2PZ -0.03741 -0.04849 -0.08225 0.08005 0.01559 129 3S 0.46737 0.79641 -0.41094 2.52455 -0.46856 130 3PX 0.10262 -0.08350 -0.32398 0.25719 0.10389 131 3PY 0.36803 0.41226 0.00582 1.07577 -0.12480 132 3PZ -0.15524 0.71356 -0.24953 0.23814 -0.52302 133 4XX -0.21636 0.02693 0.09916 -0.12043 0.04596 134 4YY 0.04285 0.06336 0.11449 0.21255 -0.11672 135 4ZZ 0.23896 -0.09680 -0.10002 -0.11890 -0.04517 136 4XY 0.09481 -0.15354 0.11312 0.00908 -0.02720 137 4XZ -0.06766 -0.01544 -0.10738 0.03476 -0.02347 138 4YZ 0.13213 -0.12152 0.08720 0.06628 0.22862 139 18 H 1S -0.28140 0.15262 0.02691 -0.14228 -0.12371 140 2S 0.10661 0.23313 -0.06512 0.06644 -0.13362 141 19 C 1S 0.00000 0.00000 -0.00131 0.00000 -0.01976 142 2S 0.00000 0.00000 -0.03205 0.00000 0.02174 143 2PX 0.00000 0.00000 -0.00903 -0.00001 0.08831 144 2PY -0.00494 0.03725 0.00001 -0.06398 -0.00001 145 2PZ 0.00000 0.00000 0.01258 0.00001 -0.07544 146 3S 0.00000 0.00001 0.00022 -0.00004 0.49619 147 3PX 0.00001 -0.00001 0.06706 -0.00002 0.17840 148 3PY -0.00945 -0.05436 -0.00001 0.05870 0.00001 149 3PZ 0.00001 0.00001 -0.05462 0.00000 -0.04752 150 4XX 0.00000 0.00007 -0.35636 -0.00005 0.50098 151 4YY 0.00000 0.00002 -0.11691 -0.00001 0.04931 152 4ZZ 0.00000 -0.00009 0.47097 0.00006 -0.57010 153 4XY -0.00437 0.14607 0.00003 0.04449 0.00000 154 4XZ 0.00000 0.00003 -0.13596 0.00000 -0.07288 155 4YZ -0.02009 0.23246 0.00005 -0.03923 -0.00001 156 20 H 1S 0.00000 0.00005 -0.24351 -0.00003 0.28672 157 2S 0.00000 -0.00003 0.12852 0.00002 -0.22661 158 21 H 1S 0.00000 -0.00004 0.21680 0.00002 -0.22532 159 2S 0.00000 0.00001 -0.06488 -0.00001 0.10313 160 22 O 1S -0.00172 0.00954 0.00139 0.00050 0.00300 161 2S 0.13628 -0.03175 -0.00248 0.20957 -0.06130 162 2PX 0.06958 -0.03063 -0.04494 0.04535 -0.02040 163 2PY 0.04422 -0.00307 -0.00162 0.05229 -0.00068 164 2PZ -0.01686 -0.00720 -0.01938 0.00411 -0.00377 165 3S -0.18353 -0.22617 -0.07054 -0.47581 0.14590 166 3PX -0.14622 0.01324 0.04098 -0.23110 0.22537 167 3PY -0.11673 -0.07673 -0.03385 -0.20297 -0.08555 168 3PZ 0.01246 -0.02167 0.17617 0.00975 -0.05818 169 4XX -0.16133 -0.07249 0.04928 -0.05599 0.24218 170 4YY 0.08718 -0.05812 -0.06254 0.03768 -0.11365 171 4ZZ 0.10358 0.18789 -0.00860 0.05924 -0.12772 172 4XY -0.06857 0.03766 0.11398 -0.03873 -0.14757 173 4XZ -0.06084 -0.12528 0.03842 0.04647 0.12623 174 4YZ -0.08794 0.13799 0.23313 0.00785 -0.22862 175 23 O 1S 0.00172 -0.00954 0.00139 -0.00050 0.00300 176 2S -0.13629 0.03175 -0.00246 -0.20956 -0.06133 177 2PX -0.06958 0.03065 -0.04493 -0.04535 -0.02040 178 2PY 0.04422 -0.00307 0.00161 0.05229 0.00068 179 2PZ 0.01686 0.00721 -0.01938 -0.00411 -0.00378 180 3S 0.18356 0.22620 -0.07048 0.47578 0.14596 181 3PX 0.14623 -0.01324 0.04096 0.23107 0.22541 182 3PY -0.11675 -0.07674 0.03383 -0.20298 0.08553 183 3PZ -0.01246 0.02160 0.17617 -0.00972 -0.05819 184 4XX 0.16134 0.07248 0.04931 0.05595 0.24219 185 4YY -0.08717 0.05814 -0.06251 -0.03767 -0.11367 186 4ZZ -0.10359 -0.18790 -0.00867 -0.05922 -0.12772 187 4XY -0.06857 0.03770 -0.11397 -0.03876 0.14757 188 4XZ 0.06084 0.12527 0.03847 -0.04649 0.12623 189 4YZ -0.08794 0.13808 -0.23307 0.00780 0.22861 161 162 163 164 165 V V V V V Eigenvalues -- 2.48378 2.49438 2.54686 2.58989 2.63036 1 1 C 1S -0.02606 0.04535 -0.00430 0.03851 0.02078 2 2S 0.14500 0.51248 -0.07478 0.32866 0.08811 3 2PX -0.11760 -0.01338 0.17326 0.06033 0.02531 4 2PY -0.01721 -0.02861 0.08096 -0.04959 0.03113 5 2PZ 0.07229 -0.00633 -0.10347 0.01060 -0.01536 6 3S 0.35835 -2.26631 -1.22514 -2.05876 -0.35417 7 3PX -0.25301 0.49676 0.29118 0.21380 0.24753 8 3PY -0.01355 -0.73615 0.07963 -0.72382 -0.02251 9 3PZ 0.03207 -0.17602 0.06652 -0.50327 -0.09038 10 4XX 0.25604 0.02600 -0.08047 0.10720 -0.05575 11 4YY -0.11645 -0.08924 0.18418 -0.13318 0.06762 12 4ZZ -0.25499 -0.00852 -0.12185 -0.01372 0.01822 13 4XY 0.09996 0.31207 -0.11429 0.19906 -0.05611 14 4XZ -0.06170 -0.04669 -0.01315 0.00459 0.12429 15 4YZ -0.04550 -0.08476 0.11026 -0.21860 -0.02660 16 2 C 1S 0.02326 -0.00973 -0.11876 -0.02821 -0.00649 17 2S 0.10696 -0.56453 -1.18575 -0.99087 -0.07963 18 2PX -0.07423 0.04399 -0.09980 -0.07359 0.06380 19 2PY -0.00186 -0.13491 -0.08896 -0.18584 -0.01956 20 2PZ -0.02943 0.08775 0.16455 -0.14917 -0.01146 21 3S -0.59074 1.25013 5.40077 2.42147 0.25886 22 3PX -0.22255 0.15378 -0.33733 -0.34010 0.20468 23 3PY -0.62243 0.74240 2.55143 1.23139 0.17503 24 3PZ 0.09561 -0.00042 0.00740 -0.18615 0.14349 25 4XX -0.03825 0.05258 0.20615 0.01765 -0.02404 26 4YY 0.37502 0.04818 -0.17922 0.22751 -0.07170 27 4ZZ -0.34290 0.04232 0.10454 0.02250 0.10898 28 4XY -0.10748 0.08417 -0.16102 -0.09432 0.18096 29 4XZ 0.23103 0.02140 0.08368 0.00168 -0.13365 30 4YZ 0.11922 0.08457 0.14337 -0.14615 0.06636 31 3 C 1S 0.02326 0.00973 0.11875 0.02821 -0.00649 32 2S 0.10697 0.56453 1.18574 0.99087 -0.07960 33 2PX -0.07423 -0.04399 0.09981 0.07358 0.06380 34 2PY 0.00186 -0.13491 -0.08896 -0.18584 0.01955 35 2PZ -0.02943 -0.08775 -0.16456 0.14917 -0.01146 36 3S -0.59085 -1.25015 -5.40073 -2.42146 0.25883 37 3PX -0.22253 -0.15379 0.33735 0.34010 0.20467 38 3PY 0.62248 0.74243 2.55140 1.23139 -0.17500 39 3PZ 0.09559 0.00040 -0.00748 0.18612 0.14349 40 4XX -0.03825 -0.05258 -0.20614 -0.01764 -0.02404 41 4YY 0.37503 -0.04815 0.17921 -0.22752 -0.07170 42 4ZZ -0.34289 -0.04234 -0.10454 -0.02250 0.10898 43 4XY 0.10748 0.08417 -0.16103 -0.09432 -0.18096 44 4XZ 0.23102 -0.02138 -0.08368 -0.00167 -0.13365 45 4YZ -0.11924 0.08457 0.14337 -0.14615 -0.06635 46 4 C 1S -0.02606 -0.04535 0.00430 -0.03851 0.02078 47 2S 0.14503 -0.51247 0.07478 -0.32866 0.08810 48 2PX -0.11761 0.01337 -0.17326 -0.06033 0.02531 49 2PY 0.01722 -0.02861 0.08096 -0.04959 -0.03113 50 2PZ 0.07229 0.00633 0.10347 -0.01060 -0.01536 51 3S 0.35826 2.26633 1.22512 2.05877 -0.35412 52 3PX -0.25299 -0.49678 -0.29116 -0.21382 0.24750 53 3PY 0.01360 -0.73614 0.07963 -0.72381 0.02249 54 3PZ 0.03206 0.17604 -0.06652 0.50329 -0.09039 55 4XX 0.25604 -0.02598 0.08047 -0.10719 -0.05575 56 4YY -0.11646 0.08923 -0.18417 0.13316 0.06762 57 4ZZ -0.25498 0.00851 0.12185 0.01373 0.01822 58 4XY -0.09999 0.31207 -0.11429 0.19906 0.05612 59 4XZ -0.06169 0.04668 0.01317 -0.00460 0.12428 60 4YZ 0.04551 -0.08476 0.11027 -0.21859 0.02659 61 5 H 1S -0.00632 0.19971 0.04867 0.13544 -0.04886 62 2S 0.05812 -0.07531 0.09441 0.14755 -0.01614 63 6 H 1S 0.09433 0.15838 0.08320 0.12774 0.05008 64 2S -0.05725 0.02536 0.22617 -0.13299 -0.05819 65 7 H 1S -0.00631 -0.19971 -0.04868 -0.13545 -0.04886 66 2S 0.05811 0.07531 -0.09441 -0.14755 -0.01614 67 8 H 1S 0.09434 -0.15837 -0.08320 -0.12773 0.05007 68 2S -0.05725 -0.02536 -0.22617 0.13299 -0.05819 69 9 C 1S -0.02411 0.01550 0.07262 -0.03844 -0.00116 70 2S -0.19101 -0.17943 0.42001 -0.70001 -0.34663 71 2PX 0.00040 0.01491 -0.00826 -0.02991 0.01524 72 2PY -0.16755 -0.11165 -0.11818 0.01481 -0.04661 73 2PZ -0.05373 0.08215 0.05416 0.17800 0.10413 74 3S 0.28873 -0.67429 -5.15566 1.80594 0.04827 75 3PX 0.01192 0.15472 -0.14513 0.02582 -0.12244 76 3PY 0.33704 -0.19731 -1.73163 1.08188 0.20762 77 3PZ -0.40169 0.20060 2.48522 -0.82262 -0.15605 78 4XX -0.14860 0.10198 0.41694 -0.18882 0.03293 79 4YY 0.16295 -0.13534 -0.18319 0.06539 0.09151 80 4ZZ -0.06709 0.08177 -0.25551 0.25962 -0.02644 81 4XY -0.00375 0.26099 -0.03250 -0.09150 -0.00935 82 4XZ 0.06001 -0.06389 0.04224 -0.01423 0.11479 83 4YZ 0.18241 -0.07452 0.00374 -0.20706 -0.02306 84 10 H 1S 0.14797 -0.04498 0.02567 -0.11721 0.03021 85 2S 0.14246 -0.01461 -0.71872 0.43076 0.08458 86 11 C 1S -0.02411 -0.01550 -0.07262 0.03844 -0.00117 87 2S -0.19103 0.17943 -0.42000 0.70002 -0.34661 88 2PX 0.00040 -0.01491 0.00826 0.02991 0.01524 89 2PY 0.16755 -0.11164 -0.11818 0.01481 0.04661 90 2PZ -0.05374 -0.08215 -0.05415 -0.17800 0.10413 91 3S 0.28887 0.67430 5.15565 -1.80596 0.04827 92 3PX 0.01194 -0.15472 0.14512 -0.02582 -0.12243 93 3PY -0.33709 -0.19732 -1.73167 1.08191 -0.20763 94 3PZ -0.40174 -0.20060 -2.48516 0.82261 -0.15604 95 4XX -0.14862 -0.10198 -0.41694 0.18882 0.03292 96 4YY 0.16295 0.13533 0.18318 -0.06540 0.09151 97 4ZZ -0.06707 -0.08177 0.25552 -0.25961 -0.02644 98 4XY 0.00373 0.26099 -0.03250 -0.09150 0.00935 99 4XZ 0.06000 0.06389 -0.04224 0.01423 0.11478 100 4YZ -0.18241 -0.07454 0.00375 -0.20707 0.02306 101 12 H 1S 0.14797 0.04499 -0.02568 0.11721 0.03021 102 2S 0.14248 0.01461 0.71871 -0.43077 0.08458 103 13 H 1S -0.26755 -0.01421 -0.10333 0.08583 0.03628 104 2S -0.10613 -0.20148 -0.43055 -0.24336 0.05740 105 14 H 1S -0.26754 0.01420 0.10334 -0.08583 0.03628 106 2S -0.10613 0.20147 0.43056 0.24336 0.05740 107 15 C 1S 0.00615 0.06104 -0.02320 -0.07572 0.00275 108 2S 0.05901 0.42042 -0.25901 -0.97008 0.24082 109 2PX 0.14088 0.16518 0.31778 0.15702 0.13549 110 2PY -0.03462 0.11799 0.02842 -0.11916 -0.10050 111 2PZ -0.00910 -0.00385 0.07362 -0.11354 0.03145 112 3S -0.13158 -1.94162 2.05308 4.12871 -0.47819 113 3PX 0.07085 -0.00192 1.25011 0.38879 0.51359 114 3PY -0.09519 0.89611 -0.02034 -1.29073 0.26525 115 3PZ -0.23205 0.15535 0.40228 1.40460 -0.44849 116 4XX 0.14915 -0.15690 0.00008 -0.14933 -0.15223 117 4YY 0.01365 -0.33365 -0.00847 0.33397 -0.02872 118 4ZZ -0.23689 0.48321 0.02606 -0.00672 0.10574 119 4XY -0.01536 0.02468 -0.18107 -0.20860 -0.06518 120 4XZ 0.11134 -0.26082 0.36399 0.17832 0.35915 121 4YZ -0.08047 0.11996 0.29179 -0.29681 -0.02405 122 16 H 1S 0.07238 -0.00977 0.00781 -0.14551 -0.11550 123 2S -0.12884 0.14617 -0.15920 0.34966 -0.08595 124 17 C 1S 0.00615 -0.06104 0.02320 0.07572 0.00275 125 2S 0.05906 -0.42043 0.25902 0.97008 0.24082 126 2PX 0.14088 -0.16517 -0.31778 -0.15702 0.13549 127 2PY 0.03461 0.11799 0.02842 -0.11915 0.10050 128 2PZ -0.00910 0.00384 -0.07362 0.11354 0.03144 129 3S -0.13179 1.94161 -2.05309 -4.12871 -0.47822 130 3PX 0.07081 0.00193 -1.25010 -0.38879 0.51363 131 3PY 0.09512 0.89612 -0.02036 -1.29076 -0.26528 132 3PZ -0.23208 -0.15539 -0.40230 -1.40458 -0.44849 133 4XX 0.14913 0.15690 -0.00008 0.14933 -0.15223 134 4YY 0.01364 0.33365 0.00847 -0.33398 -0.02873 135 4ZZ -0.23687 -0.48322 -0.02607 0.00673 0.10575 136 4XY 0.01535 0.02468 -0.18108 -0.20860 0.06520 137 4XZ 0.11132 0.26083 -0.36399 -0.17832 0.35916 138 4YZ 0.08047 0.11995 0.29179 -0.29680 0.02404 139 18 H 1S 0.07238 0.00977 -0.00782 0.14551 -0.11550 140 2S -0.12883 -0.14618 0.15919 -0.34966 -0.08596 141 19 C 1S 0.00872 0.00000 0.00000 0.00000 0.05901 142 2S 0.05182 0.00000 -0.00001 0.00000 -0.48957 143 2PX -0.00406 0.00000 0.00000 0.00000 -0.39066 144 2PY 0.00000 -0.05985 -0.09056 -0.19303 0.00000 145 2PZ 0.03971 0.00000 0.00000 0.00000 0.35033 146 3S -0.39366 -0.00002 0.00000 0.00002 -1.72486 147 3PX -0.23270 -0.00001 0.00001 0.00000 -0.66083 148 3PY 0.00000 0.05938 -0.15725 -0.28552 0.00000 149 3PZ -0.08464 0.00000 0.00001 0.00000 0.46159 150 4XX -0.40041 0.00000 0.00001 0.00000 -0.08780 151 4YY -0.00970 0.00000 0.00000 0.00001 0.19494 152 4ZZ 0.40990 0.00001 -0.00001 -0.00001 0.02630 153 4XY 0.00000 -0.00728 -0.23246 -0.19030 0.00001 154 4XZ -0.08940 0.00000 0.00001 0.00000 0.50731 155 4YZ 0.00001 -0.18991 0.07485 0.29835 0.00000 156 20 H 1S -0.14408 0.00000 0.00000 0.00000 0.10708 157 2S 0.17469 0.00001 -0.00001 0.00000 -0.00234 158 21 H 1S 0.21740 0.00000 -0.00001 0.00000 0.03317 159 2S -0.13973 0.00000 0.00001 0.00000 0.02948 160 22 O 1S -0.00332 -0.00044 0.01321 0.00946 -0.04092 161 2S -0.21053 0.17691 0.31402 0.14262 -0.77766 162 2PX -0.05139 0.00648 0.04332 0.01867 0.02177 163 2PY -0.02605 0.07748 0.03648 0.01182 -0.09171 164 2PZ -0.02091 -0.02413 -0.04790 -0.01650 -0.04673 165 3S 0.55686 -0.39261 -0.81856 0.01327 2.46325 166 3PX 0.24431 -0.13421 -0.15223 0.27173 0.22400 167 3PY 0.14119 -0.23049 -0.35022 -0.19533 1.06460 168 3PZ 0.14831 0.17976 0.12371 0.00286 0.18812 169 4XX 0.15614 0.19500 0.01557 -0.04725 -0.12996 170 4YY -0.09211 0.02712 -0.17251 -0.19654 0.45211 171 4ZZ -0.09222 -0.19082 0.19626 0.23570 -0.48285 172 4XY 0.19606 -0.07757 -0.25485 -0.00358 0.03807 173 4XZ 0.06752 0.32006 0.09900 0.15792 0.01591 174 4YZ 0.26747 0.07375 -0.01203 0.00114 0.20208 175 23 O 1S -0.00332 0.00044 -0.01322 -0.00946 -0.04092 176 2S -0.21053 -0.17693 -0.31402 -0.14262 -0.77764 177 2PX -0.05139 -0.00649 -0.04331 -0.01868 0.02178 178 2PY 0.02605 0.07748 0.03648 0.01182 0.09171 179 2PZ -0.02091 0.02413 0.04790 0.01650 -0.04673 180 3S 0.55685 0.39266 0.81857 -0.01330 2.46321 181 3PX 0.24430 0.13422 0.15221 -0.27173 0.22398 182 3PY -0.14119 -0.23051 -0.35023 -0.19532 -1.06459 183 3PZ 0.14831 -0.17975 -0.12372 -0.00285 0.18812 184 4XX 0.15615 -0.19500 -0.01558 0.04725 -0.12995 185 4YY -0.09210 -0.02713 0.17253 0.19654 0.45210 186 4ZZ -0.09223 0.19082 -0.19627 -0.23570 -0.48284 187 4XY -0.19606 -0.07757 -0.25483 -0.00358 -0.03805 188 4XZ 0.06752 -0.32006 -0.09901 -0.15791 0.01590 189 4YZ -0.26747 0.07374 -0.01201 0.00115 -0.20209 166 167 168 169 170 V V V V V Eigenvalues -- 2.66728 2.67462 2.69678 2.69986 2.70300 1 1 C 1S -0.03021 -0.01647 0.03651 -0.00198 0.03909 2 2S -0.09280 -0.05874 0.00648 0.20649 0.11452 3 2PX -0.07290 -0.04333 -0.05241 -0.12146 0.11039 4 2PY 0.04272 -0.01472 -0.18818 -0.03819 0.07006 5 2PZ 0.05341 -0.01169 0.02078 0.02641 -0.06273 6 3S 1.29687 0.35563 -0.23660 0.00930 -0.74466 7 3PX -0.27807 -0.13249 -0.25023 0.05670 0.37974 8 3PY 0.35936 -0.05278 -0.65092 -0.32034 0.15750 9 3PZ -0.00425 0.13056 0.28589 0.22626 -0.22616 10 4XX -0.12360 0.04195 0.47052 0.24896 -0.17182 11 4YY 0.18159 -0.05709 -0.62337 -0.12303 0.09428 12 4ZZ -0.08349 -0.00834 0.24560 -0.21947 0.10058 13 4XY 0.17155 0.02734 -0.22664 0.16505 -0.21748 14 4XZ -0.12425 -0.09221 0.05119 0.05656 0.31891 15 4YZ -0.06146 -0.02615 0.05490 -0.12038 0.12551 16 2 C 1S 0.03933 0.00371 0.00506 0.02157 0.00344 17 2S 0.45799 0.01740 0.31756 0.35079 0.11730 18 2PX 0.00677 0.07955 -0.07388 -0.06063 0.15686 19 2PY 0.01769 0.02921 0.07674 0.05585 0.00066 20 2PZ 0.00506 0.25270 -0.11345 -0.05539 -0.07682 21 3S -2.22852 -0.06592 -0.46275 -0.94065 -0.28699 22 3PX 0.05335 0.18060 -0.88184 -0.12298 0.71182 23 3PY -1.01341 0.03375 -0.68344 -0.66605 -0.21234 24 3PZ -0.24193 0.96395 -0.13036 0.20823 -0.32056 25 4XX -0.16349 -0.43358 0.24715 -0.01298 0.32874 26 4YY 0.09014 0.11173 -0.17957 -0.04847 -0.03256 27 4ZZ 0.01310 0.34593 -0.19345 -0.04102 -0.36387 28 4XY -0.00083 0.07019 -0.28039 0.15170 0.33181 29 4XZ 0.12568 -0.30951 0.01608 0.34004 -0.44939 30 4YZ -0.22090 0.52247 0.00132 0.08468 -0.11770 31 3 C 1S -0.03933 0.00372 -0.00506 -0.02157 0.00344 32 2S -0.45799 0.01757 -0.31756 -0.35080 0.11731 33 2PX -0.00674 0.07955 0.07390 0.06063 0.15686 34 2PY 0.01768 -0.02921 0.07674 0.05585 -0.00066 35 2PZ -0.00498 0.25269 0.11345 0.05540 -0.07681 36 3S 2.22852 -0.06670 0.46271 0.94067 -0.28697 37 3PX -0.05328 0.18058 0.88190 0.12292 0.71177 38 3PY -1.01342 -0.03334 -0.68341 -0.66607 0.21233 39 3PZ 0.24225 0.96386 0.13038 -0.20815 -0.32058 40 4XX 0.16337 -0.43362 -0.24715 0.01295 0.32875 41 4YY -0.09011 0.11173 0.17957 0.04848 -0.03256 42 4ZZ -0.01299 0.34595 0.19343 0.04105 -0.36388 43 4XY -0.00087 -0.07020 -0.28042 0.15172 -0.33179 44 4XZ -0.12579 -0.30946 -0.01612 -0.34003 -0.44940 45 4YZ -0.22106 -0.52239 0.00132 0.08465 0.11770 46 4 C 1S 0.03021 -0.01648 -0.03651 0.00197 0.03909 47 2S 0.09279 -0.05877 -0.00647 -0.20649 0.11450 48 2PX 0.07289 -0.04336 0.05242 0.12145 0.11040 49 2PY 0.04272 0.01471 -0.18819 -0.03819 -0.07005 50 2PZ -0.05341 -0.01167 -0.02078 -0.02640 -0.06273 51 3S -1.29680 0.35609 0.23655 -0.00924 -0.74463 52 3PX 0.27805 -0.13259 0.25025 -0.05673 0.37969 53 3PY 0.35937 0.05267 -0.65093 -0.32033 -0.15750 54 3PZ 0.00427 0.13058 -0.28589 -0.22624 -0.22616 55 4XX 0.12361 0.04194 -0.47054 -0.24894 -0.17180 56 4YY -0.18161 -0.05705 0.62339 0.12302 0.09424 57 4ZZ 0.08350 -0.00837 -0.24560 0.21947 0.10063 58 4XY 0.17154 -0.02739 -0.22661 0.16504 0.21751 59 4XZ 0.12422 -0.09224 -0.05117 -0.05660 0.31890 60 4YZ -0.06145 0.02617 0.05487 -0.12036 -0.12552 61 5 H 1S 0.08063 -0.01834 -0.19844 -0.09333 -0.04627 62 2S -0.05307 -0.07533 0.06375 -0.09978 -0.00923 63 6 H 1S -0.04492 0.00483 -0.02674 0.19065 -0.03730 64 2S -0.10014 0.07680 0.01866 -0.08770 -0.00956 65 7 H 1S -0.08064 -0.01834 0.19843 0.09333 -0.04627 66 2S 0.05305 -0.07534 -0.06375 0.09977 -0.00921 67 8 H 1S 0.04492 0.00483 0.02674 -0.19064 -0.03733 68 2S 0.10016 0.07677 -0.01866 0.08770 -0.00956 69 9 C 1S -0.03783 0.04544 -0.04599 -0.01120 -0.02315 70 2S -0.04268 0.29945 -0.14417 -0.11482 -0.06682 71 2PX 0.02077 -0.01950 0.00096 0.00061 -0.00045 72 2PY 0.14101 0.11961 0.09973 -0.04520 -0.07652 73 2PZ -0.07131 0.14148 -0.02804 -0.01181 -0.08701 74 3S 2.26295 -1.10416 2.08886 0.93979 0.50027 75 3PX 0.14931 0.00380 0.13288 -0.04310 0.01641 76 3PY 0.77675 0.14806 0.89713 0.41642 -0.04409 77 3PZ -0.81188 0.68174 -0.77726 -0.49286 -0.33104 78 4XX -0.30884 0.24462 -0.22792 -0.02391 -0.14559 79 4YY 0.26352 0.06426 0.13891 -0.08309 -0.00261 80 4ZZ 0.05624 -0.40925 0.04444 0.08885 0.14588 81 4XY 0.12733 0.00877 -0.14201 0.17348 -0.02237 82 4XZ -0.05209 -0.03099 -0.13052 0.22370 -0.09707 83 4YZ -0.20898 -0.24855 -0.11784 -0.00027 0.12800 84 10 H 1S -0.14792 0.02833 -0.07158 0.01711 -0.00377 85 2S 0.28955 -0.14986 0.29080 0.15613 0.08188 86 11 C 1S 0.03784 0.04542 0.04599 0.01120 -0.02315 87 2S 0.04276 0.29941 0.14416 0.11483 -0.06681 88 2PX -0.02077 -0.01950 -0.00096 -0.00061 -0.00045 89 2PY 0.14097 -0.11966 0.09973 -0.04521 0.07651 90 2PZ 0.07135 0.14145 0.02804 0.01182 -0.08702 91 3S -2.26329 -1.10324 -2.08885 -0.93986 0.50031 92 3PX -0.14931 0.00384 -0.13288 0.04310 0.01643 93 3PY 0.77672 -0.14837 0.89714 0.41642 0.04406 94 3PZ 0.81206 0.68141 0.77723 0.49289 -0.33104 95 4XX 0.30891 0.24450 0.22791 0.02393 -0.14559 96 4YY -0.26351 0.06437 -0.13891 0.08309 -0.00260 97 4ZZ -0.05636 -0.40924 -0.04444 -0.08888 0.14587 98 4XY 0.12733 -0.00881 -0.14201 0.17347 0.02239 99 4XZ 0.05208 -0.03100 0.13051 -0.22370 -0.09710 100 4YZ -0.20890 0.24861 -0.11784 -0.00026 -0.12799 101 12 H 1S 0.14793 0.02828 0.07158 -0.01711 -0.00377 102 2S -0.28959 -0.14974 -0.29079 -0.15614 0.08188 103 13 H 1S 0.04644 -0.03538 -0.00924 0.01911 -0.00309 104 2S 0.05462 0.00616 0.27108 0.23783 -0.05381 105 14 H 1S -0.04645 -0.03536 0.00923 -0.01911 -0.00309 106 2S -0.05462 0.00620 -0.27109 -0.23783 -0.05380 107 15 C 1S 0.03044 -0.05067 -0.02967 -0.04116 -0.04020 108 2S 0.46978 -0.15155 -0.42808 -0.02232 -0.04604 109 2PX -0.04479 0.01422 -0.11357 -0.05414 -0.02238 110 2PY 0.08970 0.10723 0.04873 -0.12907 0.09082 111 2PZ 0.06553 0.06671 -0.03319 -0.03494 0.09268 112 3S -2.28056 1.18118 1.50881 0.66346 0.81641 113 3PX 0.10231 0.17986 -0.12681 -0.64163 0.05847 114 3PY 0.99157 0.15783 0.15653 -0.36178 0.00298 115 3PZ -0.85799 0.52104 1.24461 0.56358 0.17281 116 4XX 0.19916 0.24796 0.04296 -0.12030 0.35861 117 4YY -0.22864 -0.14630 -0.06384 0.52336 -0.12926 118 4ZZ -0.10240 -0.12213 0.18356 -0.44667 -0.28026 119 4XY -0.40045 0.14076 -0.10088 0.13077 0.09041 120 4XZ 0.10347 0.24048 0.05664 -0.03019 0.16222 121 4YZ 0.16302 0.18917 0.20818 0.31801 0.01658 122 16 H 1S 0.09779 0.09878 0.06093 0.32246 0.06358 123 2S -0.28710 0.07256 0.25661 0.06074 -0.08854 124 17 C 1S -0.03046 -0.05067 0.02967 0.04116 -0.04020 125 2S -0.46981 -0.15143 0.42808 0.02232 -0.04606 126 2PX 0.04480 0.01419 0.11357 0.05415 -0.02238 127 2PY 0.08967 -0.10726 0.04872 -0.12906 -0.09084 128 2PZ -0.06550 0.06672 0.03320 0.03493 0.09269 129 3S 2.28093 1.18059 -1.50871 -0.66348 0.81646 130 3PX -0.10225 0.17985 0.12684 0.64165 0.05852 131 3PY 0.99153 -0.15812 0.15650 -0.36179 -0.00302 132 3PZ 0.85812 0.52085 -1.24458 -0.56357 0.17282 133 4XX -0.19907 0.24802 -0.04293 0.12028 0.35862 134 4YY 0.22860 -0.14636 0.06383 -0.52335 -0.12930 135 4ZZ 0.10235 -0.12216 -0.18359 0.44668 -0.28022 136 4XY -0.40050 -0.14064 -0.10090 0.13076 -0.09037 137 4XZ -0.10338 0.24052 -0.05662 0.03018 0.16224 138 4YZ 0.16295 -0.18923 0.20817 0.31803 -0.01658 139 18 H 1S -0.09776 0.09882 -0.06093 -0.32246 0.06356 140 2S 0.28712 0.07248 -0.25661 -0.06073 -0.08854 141 19 C 1S 0.00000 -0.01364 0.00000 0.00000 -0.01826 142 2S -0.00001 -0.04372 0.00000 0.00000 0.12596 143 2PX 0.00001 0.07201 0.00000 -0.00001 0.12382 144 2PY 0.28005 -0.00005 0.10846 -0.08589 -0.00001 145 2PZ -0.00001 -0.06990 0.00000 0.00000 -0.08265 146 3S 0.00009 0.68627 0.00001 -0.00004 0.58232 147 3PX 0.00004 0.31355 0.00000 0.00000 0.09520 148 3PY 0.32655 -0.00006 0.03984 -0.17226 -0.00001 149 3PZ -0.00003 -0.18569 -0.00001 0.00001 -0.27976 150 4XX -0.00002 -0.09926 0.00000 0.00001 -0.10814 151 4YY 0.00001 0.02944 0.00000 -0.00001 0.07913 152 4ZZ 0.00002 0.10235 0.00000 0.00001 -0.03259 153 4XY 0.10002 -0.00002 0.01022 -0.22362 -0.00001 154 4XZ -0.00003 -0.18538 -0.00001 0.00000 -0.18522 155 4YZ -0.36269 0.00006 -0.13438 -0.03613 0.00001 156 20 H 1S -0.00001 -0.10016 0.00000 0.00000 0.00596 157 2S 0.00001 0.03124 0.00000 0.00000 0.03519 158 21 H 1S 0.00001 0.06607 0.00000 0.00000 0.04068 159 2S -0.00001 -0.03820 0.00000 0.00001 -0.11971 160 22 O 1S -0.02834 0.02101 -0.02002 0.00027 0.01998 161 2S 0.00259 0.32619 -0.26996 -0.10532 0.21311 162 2PX 0.04825 0.03732 -0.02696 -0.03585 -0.01117 163 2PY 0.05726 0.00828 0.00897 -0.00247 0.02242 164 2PZ 0.02290 -0.00178 0.00539 0.01261 -0.02173 165 3S 0.05197 -1.12240 1.06939 0.43833 -0.80449 166 3PX -0.31727 -0.25629 0.42180 0.31668 -0.04541 167 3PY -0.00244 -0.31037 0.11372 -0.03849 -0.36677 168 3PZ -0.04192 -0.03354 0.01281 -0.12432 0.10372 169 4XX 0.05719 0.01359 0.21402 0.18276 0.08202 170 4YY -0.04273 -0.03459 -0.09963 -0.10111 -0.07110 171 4ZZ -0.13581 0.13433 -0.20934 -0.10972 0.06509 172 4XY -0.35972 -0.01176 -0.08343 -0.03807 -0.04922 173 4XZ -0.33046 0.07092 0.00460 0.03075 0.25949 174 4YZ 0.07855 0.02159 0.05592 -0.12911 0.03583 175 23 O 1S 0.02834 0.02100 0.02003 -0.00027 0.01998 176 2S -0.00250 0.32616 0.26997 0.10530 0.21311 177 2PX -0.04824 0.03733 0.02696 0.03585 -0.01117 178 2PY 0.05726 -0.00830 0.00897 -0.00247 -0.02242 179 2PZ -0.02290 -0.00177 -0.00539 -0.01261 -0.02173 180 3S -0.05227 -1.12229 -1.06944 -0.43826 -0.80445 181 3PX 0.31720 -0.25635 -0.42182 -0.31669 -0.04541 182 3PY -0.00236 0.31035 0.11374 -0.03852 0.36676 183 3PZ 0.04192 -0.03354 -0.01279 0.12432 0.10372 184 4XX -0.05719 0.01362 -0.21402 -0.18276 0.08203 185 4YY 0.04273 -0.03460 0.09963 0.10110 -0.07110 186 4ZZ 0.13584 0.13428 0.20934 0.10972 0.06507 187 4XY -0.35972 0.01187 -0.08342 -0.03806 0.04924 188 4XZ 0.33049 0.07082 -0.00457 -0.03078 0.25947 189 4YZ 0.07854 -0.02161 0.05591 -0.12912 -0.03584 171 172 173 174 175 V V V V V Eigenvalues -- 2.74316 2.81971 2.84354 2.87859 2.88833 1 1 C 1S -0.01061 0.01507 0.00801 0.00085 0.03114 2 2S -0.22949 0.05185 0.06203 0.07128 0.12650 3 2PX -0.07792 0.02391 0.04068 0.00869 0.14541 4 2PY -0.12687 0.01583 -0.05032 0.03453 0.08877 5 2PZ 0.04256 -0.02015 -0.02745 0.00681 -0.09643 6 3S 0.94924 -0.28821 -1.22509 0.00047 -1.56407 7 3PX -0.47645 0.17729 0.07994 0.18845 0.67601 8 3PY -0.22085 0.01595 -0.65925 0.22093 -0.01377 9 3PZ 0.25041 -0.02935 0.10936 0.02439 -0.21736 10 4XX 0.17800 -0.05360 0.20460 -0.13774 -0.16192 11 4YY -0.38692 0.04344 -0.13309 0.07020 0.24833 12 4ZZ 0.26562 0.03597 -0.08272 0.02507 -0.05619 13 4XY 0.10369 -0.02645 0.19440 -0.08587 -0.15223 14 4XZ -0.22625 0.06724 -0.10336 0.04713 0.23605 15 4YZ -0.02626 -0.00634 -0.13294 0.04279 0.02099 16 2 C 1S 0.05192 -0.00116 -0.05905 0.00736 -0.05888 17 2S 0.34748 -0.14946 -1.09693 0.22794 -0.79420 18 2PX 0.01311 0.04838 -0.19183 -0.01519 0.04614 19 2PY 0.02750 -0.02899 -0.12047 0.01996 -0.06413 20 2PZ 0.17533 0.00964 -0.05315 -0.18528 0.00010 21 3S -1.42103 0.36765 3.82503 -0.70044 3.40224 22 3PX -0.05885 0.05945 -0.99558 -0.03117 0.10742 23 3PY -0.52883 0.11990 1.94243 -0.50417 1.40606 24 3PZ 0.48049 -0.05384 0.06517 -1.02999 0.12716 25 4XX -0.39581 0.04119 0.06311 0.24351 0.20139 26 4YY 0.22618 0.04695 0.19072 -0.19302 -0.02820 27 4ZZ 0.14379 -0.02093 0.07051 -0.16839 0.00660 28 4XY -0.08179 0.09157 -0.25554 -0.00230 0.18729 29 4XZ -0.09175 -0.09823 0.37331 0.10391 -0.32464 30 4YZ 0.10857 -0.00395 0.05742 -0.43193 0.07626 31 3 C 1S -0.05192 -0.00116 0.05905 -0.00736 0.05888 32 2S -0.34748 -0.14953 1.09692 -0.22794 0.79420 33 2PX -0.01311 0.04835 0.19183 0.01519 -0.04613 34 2PY 0.02749 0.02900 -0.12047 0.01996 -0.06413 35 2PZ -0.17533 0.00964 0.05315 0.18528 -0.00009 36 3S 1.42105 0.36793 -3.82503 0.70041 -3.40226 37 3PX 0.05886 0.05934 0.99559 0.03117 -0.10742 38 3PY -0.52885 -0.12003 1.94242 -0.50414 1.40607 39 3PZ -0.48050 -0.05383 -0.06521 1.03000 -0.12719 40 4XX 0.39583 0.04120 -0.06311 -0.24351 -0.20140 41 4YY -0.22618 0.04696 -0.19071 0.19300 0.02820 42 4ZZ -0.14381 -0.02092 -0.07051 0.16841 -0.00659 43 4XY -0.08180 -0.09155 -0.25556 -0.00230 0.18730 44 4XZ 0.09175 -0.09817 -0.37331 -0.10391 0.32464 45 4YZ 0.10858 0.00394 0.05742 -0.43193 0.07626 46 4 C 1S 0.01061 0.01507 -0.00801 -0.00085 -0.03114 47 2S 0.22949 0.05186 -0.06203 -0.07128 -0.12650 48 2PX 0.07793 0.02391 -0.04068 -0.00869 -0.14541 49 2PY -0.12687 -0.01582 -0.05032 0.03453 0.08878 50 2PZ -0.04256 -0.02015 0.02745 -0.00681 0.09643 51 3S -0.94928 -0.28829 1.22510 -0.00046 1.56409 52 3PX 0.47646 0.17728 -0.07994 -0.18846 -0.67602 53 3PY -0.22086 -0.01588 -0.65925 0.22093 -0.01375 54 3PZ -0.25042 -0.02932 -0.10935 -0.02439 0.21736 55 4XX -0.17800 -0.05357 -0.20460 0.13774 0.16192 56 4YY 0.38692 0.04342 0.13309 -0.07019 -0.24833 57 4ZZ -0.26561 0.03596 0.08273 -0.02508 0.05618 58 4XY 0.10371 0.02643 0.19441 -0.08587 -0.15224 59 4XZ 0.22626 0.06723 0.10336 -0.04713 -0.23605 60 4YZ -0.02628 0.00636 -0.13294 0.04279 0.02100 61 5 H 1S -0.00963 -0.01253 0.03803 -0.00379 -0.02691 62 2S -0.08114 -0.01775 0.04360 -0.00308 0.03641 63 6 H 1S -0.13981 0.02597 0.15460 -0.02010 0.11315 64 2S 0.02481 -0.00976 0.01381 0.00927 0.03792 65 7 H 1S 0.00964 -0.01253 -0.03804 0.00379 0.02691 66 2S 0.08114 -0.01775 -0.04360 0.00308 -0.03641 67 8 H 1S 0.13981 0.02598 -0.15460 0.02010 -0.11315 68 2S -0.02481 -0.00975 -0.01381 -0.00926 -0.03792 69 9 C 1S 0.06642 -0.00213 0.01666 -0.00923 0.00819 70 2S 0.19999 -0.04758 -0.04747 -0.26276 -0.14021 71 2PX 0.00920 -0.00149 -0.01641 0.01084 -0.03176 72 2PY -0.40145 -0.01082 0.07682 -0.56547 -0.01281 73 2PZ -0.04870 0.00450 0.12585 -0.13757 0.08243 74 3S -2.37424 -0.01032 -1.76955 0.21681 -1.07670 75 3PX 0.02342 -0.01891 -0.01362 0.08639 -0.22551 76 3PY -1.14283 0.02962 -0.29856 -0.93932 -0.01943 77 3PZ 0.61056 -0.00426 0.99312 -0.99684 0.67905 78 4XX 0.50710 0.02069 0.11105 0.04391 0.09636 79 4YY -0.63332 0.00663 0.11754 -0.89888 -0.03024 80 4ZZ 0.05226 -0.01622 -0.14112 0.70394 -0.01219 81 4XY -0.02625 -0.01367 0.01712 0.01136 -0.12156 82 4XZ -0.04281 0.01927 0.11020 -0.04679 0.06409 83 4YZ 0.10051 0.02368 0.24376 0.02407 -0.13112 84 10 H 1S 0.11978 0.02767 0.11668 -0.10161 -0.04896 85 2S -0.29832 -0.00797 -0.26160 0.11127 -0.09552 86 11 C 1S -0.06642 -0.00213 -0.01666 0.00923 -0.00819 87 2S -0.20000 -0.04757 0.04748 0.26276 0.14023 88 2PX -0.00920 -0.00149 0.01641 -0.01084 0.03176 89 2PY -0.40144 0.01082 0.07681 -0.56547 -0.01282 90 2PZ 0.04870 0.00451 -0.12586 0.13758 -0.08243 91 3S 2.37427 -0.01049 1.76952 -0.21680 1.07669 92 3PX -0.02343 -0.01890 0.01362 -0.08639 0.22551 93 3PY -1.14285 -0.02957 -0.29858 -0.93929 -0.01944 94 3PZ -0.61055 -0.00417 -0.99309 0.99686 -0.67904 95 4XX -0.50711 0.02070 -0.11104 -0.04391 -0.09636 96 4YY 0.63332 0.00663 -0.11753 0.89888 0.03023 97 4ZZ -0.05226 -0.01622 0.14110 -0.70394 0.01219 98 4XY -0.02625 0.01367 0.01712 0.01137 -0.12157 99 4XZ 0.04281 0.01929 -0.11020 0.04679 -0.06409 100 4YZ 0.10048 -0.02370 0.24377 0.02402 -0.13112 101 12 H 1S -0.11978 0.02768 -0.11668 0.10161 0.04896 102 2S 0.29833 -0.00799 0.26159 -0.11127 0.09551 103 13 H 1S 0.08174 -0.03920 0.05966 -0.04566 0.02137 104 2S 0.14775 0.05745 -0.41790 0.20893 -0.20679 105 14 H 1S -0.08173 -0.03919 -0.05966 0.04566 -0.02137 106 2S -0.14775 0.05743 0.41790 -0.20893 0.20679 107 15 C 1S 0.01857 0.01471 -0.08630 -0.00394 -0.06686 108 2S 0.26980 0.00960 -0.65839 -0.09819 -0.73327 109 2PX -0.14168 0.16289 0.08892 0.09899 -0.07647 110 2PY -0.02687 -0.10326 0.01432 0.01268 -0.14206 111 2PZ 0.02655 -0.01147 0.05916 -0.02245 -0.07718 112 3S -1.12974 -0.44548 4.62285 -0.00342 4.09081 113 3PX -0.23096 0.23675 0.30655 0.45307 -0.30000 114 3PY 0.02630 -0.06145 -0.83183 0.25024 -1.31559 115 3PZ -0.80100 -0.18113 1.60915 0.11816 1.48454 116 4XX -0.02006 -0.09185 0.27449 0.08871 -0.14086 117 4YY 0.14456 -0.04666 -0.19768 -0.07917 0.43252 118 4ZZ -0.16189 0.14015 -0.03523 -0.00221 -0.10832 119 4XY -0.30733 0.25612 0.21700 0.19100 -0.17590 120 4XZ -0.16666 0.11027 0.21109 0.19720 -0.25758 121 4YZ -0.07698 -0.06422 -0.09836 0.05517 -0.04779 122 16 H 1S -0.01333 -0.04454 -0.07685 0.03215 -0.01071 123 2S -0.18544 0.01531 0.18796 0.03281 0.28693 124 17 C 1S -0.01857 0.01470 0.08630 0.00394 0.06686 125 2S -0.26979 0.00956 0.65838 0.09819 0.73326 126 2PX 0.14168 0.16290 -0.08891 -0.09900 0.07647 127 2PY -0.02687 0.10325 0.01433 0.01268 -0.14207 128 2PZ -0.02654 -0.01146 -0.05916 0.02245 0.07718 129 3S 1.12971 -0.44515 -4.62284 0.00345 -4.09079 130 3PX 0.23095 0.23678 -0.30653 -0.45308 0.30002 131 3PY 0.02632 0.06147 -0.83187 0.25024 -1.31562 132 3PZ 0.80099 -0.18099 -1.60913 -0.11815 -1.48450 133 4XX 0.02005 -0.09183 -0.27449 -0.08869 0.14086 134 4YY -0.14456 -0.04668 0.19767 0.07917 -0.43251 135 4ZZ 0.16189 0.14015 0.03524 0.00220 0.10833 136 4XY -0.30733 -0.25615 0.21697 0.19100 -0.17589 137 4XZ 0.16667 0.11029 -0.21110 -0.19721 0.25758 138 4YZ -0.07697 0.06420 -0.09836 0.05517 -0.04779 139 18 H 1S 0.01333 -0.04453 0.07685 -0.03215 0.01071 140 2S 0.18543 0.01533 -0.18795 -0.03280 -0.28692 141 19 C 1S 0.00000 0.06243 0.00000 0.00000 0.00000 142 2S 0.00000 -0.26078 -0.00001 0.00000 0.00000 143 2PX 0.00000 -0.24350 -0.00001 0.00000 0.00001 144 2PY 0.10926 -0.00001 0.55064 0.13775 0.62514 145 2PZ 0.00000 0.24010 0.00001 0.00000 -0.00001 146 3S 0.00002 -1.65338 -0.00006 -0.00003 0.00005 147 3PX 0.00001 -0.17254 0.00001 -0.00001 0.00002 148 3PY 0.03422 -0.00001 0.42675 0.22506 0.47170 149 3PZ 0.00000 0.17971 0.00001 0.00000 0.00000 150 4XX 0.00000 0.50993 0.00003 0.00001 0.00000 151 4YY 0.00001 -0.86125 -0.00005 -0.00001 0.00001 152 4ZZ 0.00000 0.46028 0.00002 0.00000 -0.00001 153 4XY 0.00524 -0.00002 0.50866 0.16650 0.44802 154 4XZ 0.00000 -0.01337 0.00000 0.00000 -0.00001 155 4YZ -0.06009 0.00001 -0.28492 -0.11250 -0.41419 156 20 H 1S 0.00000 -0.06194 0.00000 0.00000 0.00000 157 2S 0.00000 0.22819 0.00001 0.00000 -0.00001 158 21 H 1S 0.00000 -0.05435 0.00000 0.00000 0.00000 159 2S 0.00000 0.23924 0.00001 0.00000 0.00000 160 22 O 1S -0.00513 -0.05269 -0.01953 -0.00460 -0.03202 161 2S -0.02929 -0.46866 -0.56856 -0.02056 -0.62348 162 2PX 0.01675 0.02179 -0.01555 -0.00615 -0.01770 163 2PY -0.01215 0.04496 -0.03250 0.00211 0.01270 164 2PZ -0.00153 0.00028 -0.00657 -0.00163 -0.02712 165 3S -0.06368 1.77105 1.89344 0.04826 2.19762 166 3PX -0.08628 -0.04450 0.23275 -0.21063 0.34101 167 3PY 0.07139 0.47813 0.73616 0.09965 0.67101 168 3PZ -0.08289 0.19045 0.22462 0.16666 0.28779 169 4XX 0.07909 0.20865 -0.18550 -0.16234 0.08891 170 4YY -0.04979 -0.29130 0.33739 0.13752 0.18799 171 4ZZ -0.02953 -0.13642 -0.10569 -0.00584 -0.29290 172 4XY -0.05428 -0.37485 -0.07002 -0.09519 -0.26956 173 4XZ -0.18181 -0.47366 -0.12695 0.02475 -0.03961 174 4YZ 0.06049 0.32640 0.20736 0.05196 0.31612 175 23 O 1S 0.00513 -0.05269 0.01953 0.00460 0.03202 176 2S 0.02930 -0.46870 0.56854 0.02056 0.62350 177 2PX -0.01675 0.02179 0.01555 0.00615 0.01770 178 2PY -0.01216 -0.04495 -0.03250 0.00211 0.01270 179 2PZ 0.00153 0.00028 0.00657 0.00163 0.02713 180 3S 0.06367 1.77119 -1.89335 -0.04826 -2.19770 181 3PX 0.08629 -0.04447 -0.23277 0.21060 -0.34100 182 3PY 0.07141 -0.47818 0.73614 0.09963 0.67103 183 3PZ 0.08287 0.19046 -0.22459 -0.16665 -0.28780 184 4XX -0.07908 0.20864 0.18551 0.16232 -0.08891 185 4YY 0.04978 -0.29128 -0.33742 -0.13751 -0.18798 186 4ZZ 0.02952 -0.13642 0.10569 0.00585 0.29290 187 4XY -0.05428 0.37484 -0.06999 -0.09518 -0.26957 188 4XZ 0.18182 -0.47367 0.12691 -0.02475 0.03963 189 4YZ 0.06049 -0.32640 0.20733 0.05195 0.31613 176 177 178 179 180 V V V V V Eigenvalues -- 2.93728 2.97039 3.14581 4.02867 4.18226 1 1 C 1S 0.02523 0.00520 -0.03798 -0.09290 -0.21267 2 2S 0.09060 0.01113 -0.16364 0.71506 1.26040 3 2PX 0.02773 -0.00023 -0.11095 -0.01141 0.02164 4 2PY 0.03269 0.01101 -0.04429 0.02596 0.01746 5 2PZ -0.02872 -0.00256 0.08576 -0.01725 0.00205 6 3S -0.50440 0.15620 1.93674 0.04139 0.62340 7 3PX 0.33358 0.16496 -0.79169 0.22252 0.03860 8 3PY 0.00286 0.22722 0.40740 -0.00999 -0.05544 9 3PZ 0.00243 -0.06473 -0.08151 0.02270 -0.06763 10 4XX -0.09654 -0.03835 0.08867 -0.42932 -0.82317 11 4YY 0.06629 0.10605 -0.16438 -0.33730 -0.72622 12 4ZZ 0.08830 -0.04799 0.01323 -0.38989 -0.84234 13 4XY -0.02827 0.02802 0.00787 -0.00360 0.04100 14 4XZ 0.04035 0.12775 -0.07727 0.00327 -0.01993 15 4YZ -0.02282 0.00299 0.05410 -0.01942 -0.01128 16 2 C 1S -0.00729 0.04249 0.06413 -0.04908 -0.15475 17 2S -0.13786 0.08264 1.05917 0.26778 0.77941 18 2PX 0.01886 0.05551 0.06629 -0.02905 0.02054 19 2PY -0.03458 -0.04489 0.11812 -0.01154 -0.00886 20 2PZ 0.02099 -0.20129 0.04504 -0.03319 0.01206 21 3S 0.59086 -1.29837 -3.93800 0.30298 0.56223 22 3PX 0.09267 0.19343 0.53067 0.10198 -0.01499 23 3PY 0.24178 -0.52159 -1.85051 0.06902 0.16772 24 3PZ -0.19868 -0.58028 0.30746 -0.10438 -0.02489 25 4XX -0.00150 0.20749 -0.20889 -0.12197 -0.46323 26 4YY -0.02838 0.35580 -0.02765 -0.20111 -0.64356 27 4ZZ 0.06007 -0.52023 -0.11370 -0.17380 -0.45791 28 4XY 0.08826 0.08041 0.01979 0.02856 0.01762 29 4XZ -0.11260 -0.04639 0.01197 -0.00004 -0.02174 30 4YZ -0.03758 -0.12411 0.09842 -0.03717 -0.00024 31 3 C 1S -0.00728 -0.04249 -0.06413 -0.04908 -0.15475 32 2S -0.13785 -0.08264 -1.05916 0.26778 0.77940 33 2PX 0.01887 -0.05551 -0.06629 -0.02906 0.02054 34 2PY 0.03458 -0.04488 0.11812 0.01153 0.00886 35 2PZ 0.02100 0.20129 -0.04505 -0.03319 0.01205 36 3S 0.59087 1.29837 3.93799 0.30304 0.56226 37 3PX 0.09269 -0.19343 -0.53066 0.10197 -0.01499 38 3PY -0.24180 -0.52157 -1.85052 -0.06905 -0.16774 39 3PZ -0.19865 0.58030 -0.30742 -0.10436 -0.02489 40 4XX -0.00151 -0.20749 0.20889 -0.12198 -0.46322 41 4YY -0.02837 -0.35581 0.02765 -0.20112 -0.64356 42 4ZZ 0.06008 0.52024 0.11370 -0.17381 -0.45791 43 4XY -0.08827 0.08041 0.01978 -0.02856 -0.01762 44 4XZ -0.11261 0.04639 -0.01197 -0.00003 -0.02174 45 4YZ 0.03757 -0.12409 0.09842 0.03716 0.00025 46 4 C 1S 0.02523 -0.00520 0.03798 -0.09290 -0.21267 47 2S 0.09060 -0.01113 0.16364 0.71506 1.26042 48 2PX 0.02773 0.00023 0.11095 -0.01141 0.02164 49 2PY -0.03269 0.01101 -0.04429 -0.02596 -0.01746 50 2PZ -0.02872 0.00256 -0.08576 -0.01725 0.00205 51 3S -0.50440 -0.15620 -1.93675 0.04139 0.62337 52 3PX 0.33357 -0.16496 0.79169 0.22251 0.03863 53 3PY -0.00287 0.22723 0.40739 0.00999 0.05545 54 3PZ 0.00243 0.06473 0.08150 0.02270 -0.06763 55 4XX -0.09655 0.03836 -0.08867 -0.42932 -0.82317 56 4YY 0.06629 -0.10605 0.16438 -0.33730 -0.72622 57 4ZZ 0.08830 0.04798 -0.01324 -0.38990 -0.84235 58 4XY 0.02828 0.02801 0.00787 0.00360 -0.04100 59 4XZ 0.04035 -0.12775 0.07727 0.00327 -0.01993 60 4YZ 0.02282 0.00300 0.05409 0.01942 0.01128 61 5 H 1S -0.00125 -0.02759 -0.00096 0.03549 0.09796 62 2S -0.06843 -0.01433 0.06623 -0.15384 -0.19976 63 6 H 1S 0.04047 0.01360 -0.18521 0.07809 0.07101 64 2S 0.00341 -0.06083 -0.03996 -0.08882 -0.21073 65 7 H 1S -0.00125 0.02759 0.00096 0.03549 0.09796 66 2S -0.06843 0.01433 -0.06623 -0.15383 -0.19977 67 8 H 1S 0.04047 -0.01360 0.18521 0.07809 0.07101 68 2S 0.00341 0.06083 0.03996 -0.08882 -0.21073 69 9 C 1S -0.00600 -0.03737 -0.01068 0.04077 -0.16175 70 2S 0.00134 -0.05803 0.22840 -0.39015 1.15671 71 2PX -0.02232 0.00037 0.02481 -0.00255 0.00990 72 2PY 0.02468 -0.01553 0.06121 -0.05009 0.06184 73 2PZ 0.01653 -0.03294 -0.08450 -0.00556 -0.01000 74 3S 0.04402 1.42072 1.30960 -0.05854 0.25838 75 3PX -0.01224 0.06633 0.09245 -0.06044 -0.01920 76 3PY -0.06070 -0.00224 0.35760 0.06531 -0.10724 77 3PZ -0.00095 -1.09511 -0.61217 -0.06719 0.14137 78 4XX 0.01598 -0.16005 -0.12125 0.18076 -0.64816 79 4YY -0.04880 0.00791 0.10702 0.19093 -0.62414 80 4ZZ -0.00053 0.08984 -0.09347 0.19972 -0.63637 81 4XY -0.00293 -0.07654 0.03781 -0.00623 -0.00460 82 4XZ 0.03791 -0.03676 -0.06469 0.04430 0.00243 83 4YZ -0.00255 0.82988 0.05903 0.02092 0.04123 84 10 H 1S -0.00393 0.32509 0.04177 -0.01295 0.07227 85 2S -0.01187 0.07054 0.13541 0.08117 -0.20301 86 11 C 1S -0.00600 0.03737 0.01068 0.04077 -0.16175 87 2S 0.00135 0.05803 -0.22841 -0.39010 1.15670 88 2PX -0.02232 -0.00037 -0.02481 -0.00255 0.00990 89 2PY -0.02468 -0.01552 0.06121 0.05009 -0.06184 90 2PZ 0.01653 0.03294 0.08450 -0.00556 -0.01000 91 3S 0.04399 -1.42072 -1.30958 -0.05860 0.25837 92 3PX -0.01225 -0.06633 -0.09245 -0.06043 -0.01920 93 3PY 0.06069 -0.00222 0.35761 -0.06530 0.10724 94 3PZ -0.00092 1.09511 0.61214 -0.06715 0.14137 95 4XX 0.01598 0.16005 0.12124 0.18074 -0.64815 96 4YY -0.04880 -0.00787 -0.10702 0.19090 -0.62413 97 4ZZ -0.00054 -0.08988 0.09347 0.19970 -0.63635 98 4XY 0.00293 -0.07654 0.03781 0.00623 0.00460 99 4XZ 0.03792 0.03677 0.06469 0.04430 0.00244 100 4YZ 0.00256 0.82988 0.05903 -0.02091 -0.04124 101 12 H 1S -0.00393 -0.32509 -0.04177 -0.01294 0.07226 102 2S -0.01187 -0.07054 -0.13540 0.08116 -0.20301 103 13 H 1S 0.01733 0.14762 0.00022 0.02835 0.11248 104 2S 0.07224 -0.03761 0.40040 0.00094 -0.10932 105 14 H 1S 0.01733 -0.14762 -0.00022 0.02835 0.11248 106 2S 0.07223 0.03761 -0.40040 0.00094 -0.10932 107 15 C 1S 0.05454 0.01427 0.10417 -0.04910 -0.11095 108 2S -0.13139 0.11770 0.47549 0.45800 0.68059 109 2PX 0.38458 -0.03779 0.33464 0.05575 0.02689 110 2PY -0.11892 -0.00205 -0.17042 -0.05229 -0.00521 111 2PZ -0.11257 -0.02460 -0.12743 -0.02192 -0.01051 112 3S -1.40027 -0.85690 -5.27365 -0.88612 0.33923 113 3PX 0.69289 -0.04885 0.79668 0.51901 -0.23927 114 3PY -0.25006 0.45931 0.35249 -0.09605 0.02647 115 3PZ -0.44351 0.00937 -2.01405 -0.22474 0.03253 116 4XX -0.40875 -0.08365 -0.64511 -0.25574 -0.47358 117 4YY 0.23226 -0.00251 0.40018 -0.16650 -0.37865 118 4ZZ 0.23781 0.08805 0.17601 -0.17774 -0.44068 119 4XY 0.23909 -0.23616 0.18562 -0.04601 0.06585 120 4XZ 0.39525 -0.00671 0.26565 0.06222 0.01870 121 4YZ -0.09776 0.05102 -0.07600 0.01627 0.02289 122 16 H 1S -0.04754 0.03131 -0.01598 0.05834 0.05027 123 2S 0.01959 0.05850 -0.15436 0.01687 -0.08443 124 17 C 1S 0.05454 -0.01427 -0.10418 -0.04910 -0.11095 125 2S -0.13140 -0.11770 -0.47548 0.45797 0.68056 126 2PX 0.38457 0.03779 -0.33464 0.05574 0.02689 127 2PY 0.11892 -0.00205 -0.17042 0.05229 0.00521 128 2PZ -0.11257 0.02461 0.12743 -0.02192 -0.01051 129 3S -1.40025 0.85690 5.27367 -0.88605 0.33932 130 3PX 0.69288 0.04885 -0.79671 0.51901 -0.23931 131 3PY 0.25007 0.45931 0.35253 0.09606 -0.02645 132 3PZ -0.44350 -0.00938 2.01403 -0.22472 0.03257 133 4XX -0.40875 0.08365 0.64513 -0.25573 -0.47357 134 4YY 0.23227 0.00251 -0.40019 -0.16649 -0.37864 135 4ZZ 0.23782 -0.08805 -0.17603 -0.17773 -0.44067 136 4XY -0.23907 -0.23616 0.18562 0.04601 -0.06585 137 4XZ 0.39523 0.00672 -0.26564 0.06222 0.01870 138 4YZ 0.09776 0.05102 -0.07599 -0.01627 -0.02289 139 18 H 1S -0.04754 -0.03131 0.01598 0.05834 0.05027 140 2S 0.01959 -0.05850 0.15435 0.01687 -0.08442 141 19 C 1S -0.05896 0.00000 0.00000 -0.11557 0.09173 142 2S 0.09366 0.00000 0.00000 0.92834 -0.49119 143 2PX 0.24881 0.00000 0.00000 -0.12781 0.06089 144 2PY 0.00000 -0.09007 0.25957 0.00000 0.00000 145 2PZ -0.24972 0.00000 0.00000 0.08126 -0.02341 146 3S 1.94920 -0.00001 -0.00003 -1.94062 0.04126 147 3PX 0.41661 -0.00001 -0.00001 -0.58753 -0.03572 148 3PY 0.00000 -0.09992 0.77046 0.00000 -0.00001 149 3PZ -0.36774 0.00000 0.00000 0.56854 -0.11486 150 4XX -0.17820 0.00000 0.00000 -0.54009 0.35234 151 4YY 0.34451 0.00000 0.00000 -0.36540 0.31144 152 4ZZ -0.09854 0.00000 0.00000 -0.51923 0.35173 153 4XY 0.00001 -0.10942 0.26775 0.00000 0.00000 154 4XZ -0.20498 0.00000 0.00000 0.04963 0.01454 155 4YZ 0.00000 0.02794 -0.26384 0.00000 0.00000 156 20 H 1S -0.09699 0.00000 0.00000 0.22329 -0.03547 157 2S -0.08690 0.00000 0.00000 -0.08552 0.06939 158 21 H 1S -0.01817 0.00000 0.00000 0.21014 -0.07841 159 2S -0.09305 0.00000 0.00000 0.01564 0.00697 160 22 O 1S -0.00925 -0.00505 -0.01581 -0.36599 0.08711 161 2S -0.19303 0.05570 0.61130 -0.39869 0.08845 162 2PX -0.05784 -0.01112 0.03065 -0.05767 0.05123 163 2PY 0.05001 0.02629 -0.02000 -0.11146 0.02813 164 2PZ 0.02175 0.00574 -0.00472 -0.00220 -0.01153 165 3S 0.56838 -0.11742 -1.85967 4.55141 -1.02942 166 3PX 1.35458 0.10904 -1.72762 0.32612 -0.04969 167 3PY -0.37051 -0.21759 -0.03393 0.87295 -0.16697 168 3PZ -0.60729 -0.05312 0.57757 0.03567 -0.01027 169 4XX 0.58613 0.12614 -0.69832 -1.08018 0.32586 170 4YY -0.42526 -0.15471 0.25130 -1.11998 0.24858 171 4ZZ -0.12002 -0.03934 0.03107 -1.26171 0.30790 172 4XY 0.57974 -0.06583 -0.44640 -0.01873 0.05896 173 4XZ -0.19930 0.01073 0.20943 -0.08320 -0.02876 174 4YZ -0.31594 -0.00453 0.23466 0.08943 -0.03579 175 23 O 1S -0.00925 0.00505 0.01581 -0.36599 0.08710 176 2S -0.19303 -0.05571 -0.61130 -0.39870 0.08844 177 2PX -0.05784 0.01112 -0.03065 -0.05767 0.05123 178 2PY -0.05001 0.02629 -0.02000 0.11147 -0.02813 179 2PZ 0.02175 -0.00574 0.00472 -0.00220 -0.01153 180 3S 0.56840 0.11742 1.85967 4.55144 -1.02927 181 3PX 1.35460 -0.10904 1.72759 0.32612 -0.04966 182 3PY 0.37049 -0.21759 -0.03396 -0.87296 0.16695 183 3PZ -0.60731 0.05313 -0.57757 0.03567 -0.01028 184 4XX 0.58613 -0.12614 0.69829 -1.08018 0.32583 185 4YY -0.42526 0.15472 -0.25128 -1.11999 0.24855 186 4ZZ -0.12003 0.03935 -0.03107 -1.26171 0.30786 187 4XY -0.57975 -0.06582 -0.44640 0.01872 -0.05896 188 4XZ -0.19930 -0.01073 -0.20943 -0.08321 -0.02876 189 4YZ 0.31594 -0.00453 0.23466 -0.08943 0.03579 181 182 183 184 185 V V V V V Eigenvalues -- 4.20414 4.27530 4.29375 4.41846 4.42206 1 1 C 1S 0.02256 0.11874 0.22024 0.06610 -0.14779 2 2S -0.60205 -0.52234 -1.07973 -0.19891 0.91468 3 2PX -0.03096 -0.02143 -0.05904 -0.01320 0.05555 4 2PY 0.01273 0.01115 -0.00213 0.01911 -0.04295 5 2PZ 0.06569 0.02202 0.00718 0.03463 0.01035 6 3S 1.48168 -0.62162 -1.19924 -0.32996 0.30930 7 3PX -0.79199 0.11269 0.20836 0.06155 0.04789 8 3PY 0.49799 -0.00951 0.08976 -0.00467 -0.06151 9 3PZ -0.11088 -0.11644 0.03686 -0.16276 -0.39895 10 4XX 0.24689 0.42517 0.82013 0.20389 -0.57966 11 4YY 0.22042 0.38623 0.72655 0.20102 -0.65557 12 4ZZ 0.22040 0.42154 0.84956 0.19986 -0.58657 13 4XY -0.02342 0.00528 0.01788 -0.02946 0.03332 14 4XZ -0.04488 0.02779 -0.03272 0.05620 -0.01660 15 4YZ 0.02371 -0.00669 -0.01139 0.00577 -0.02602 16 2 C 1S 0.08138 -0.00239 -0.07315 0.09692 -0.12912 17 2S 0.48339 -0.10969 0.46199 -0.52157 0.03016 18 2PX 0.10210 -0.02041 -0.06606 -0.01531 0.02470 19 2PY 0.04386 0.00054 -0.00756 0.01897 -0.08225 20 2PZ 0.01216 0.03046 -0.00257 0.02633 0.02773 21 3S -2.87902 0.17142 0.27424 -0.60453 1.21370 22 3PX 0.30024 0.02751 0.26388 0.06577 0.02450 23 3PY -1.43489 0.11848 -0.07040 -0.11787 0.80173 24 3PZ -0.03604 -0.00481 -0.12053 -0.20777 -0.00979 25 4XX -0.05958 0.00156 -0.29676 0.33833 -0.33719 26 4YY 0.06947 0.01658 -0.30746 0.37933 -0.30430 27 4ZZ 0.02892 0.10303 -0.26920 0.43777 -0.20309 28 4XY 0.03981 -0.02894 -0.05893 0.01852 0.01361 29 4XZ -0.01135 0.01716 0.10930 -0.01233 -0.02766 30 4YZ -0.01011 0.05078 -0.02400 0.04597 0.05348 31 3 C 1S -0.08137 -0.00238 -0.07315 0.09690 0.12914 32 2S -0.48343 -0.10967 0.46200 -0.52158 -0.03028 33 2PX -0.10211 -0.02040 -0.06606 -0.01531 -0.02470 34 2PY 0.04386 -0.00055 0.00756 -0.01896 -0.08226 35 2PZ -0.01216 0.03045 -0.00257 0.02634 -0.02772 36 3S 2.87901 0.17125 0.27419 -0.60428 -1.21384 37 3PX -0.30024 0.02753 0.26389 0.06578 -0.02447 38 3PY -1.43490 -0.11840 0.07043 0.11770 0.80176 39 3PZ 0.03607 -0.00480 -0.12053 -0.20777 0.00972 40 4XX 0.05961 0.00157 -0.29676 0.33827 0.33727 41 4YY -0.06944 0.01659 -0.30746 0.37928 0.30440 42 4ZZ -0.02889 0.10305 -0.26920 0.43774 0.20319 43 4XY 0.03982 0.02894 0.05894 -0.01852 0.01361 44 4XZ 0.01136 0.01716 0.10929 -0.01234 0.02766 45 4YZ -0.01012 -0.05078 0.02400 -0.04598 0.05347 46 4 C 1S -0.02254 0.11874 0.22024 0.06607 0.14781 47 2S 0.60196 -0.52239 -1.07975 -0.19874 -0.91473 48 2PX 0.03096 -0.02144 -0.05904 -0.01319 -0.05555 49 2PY 0.01273 -0.01115 0.00213 -0.01910 -0.04295 50 2PZ -0.06569 0.02203 0.00718 0.03464 -0.01034 51 3S -1.48176 -0.62154 -1.19920 -0.32994 -0.30938 52 3PX 0.79200 0.11264 0.20833 0.06155 -0.04788 53 3PY 0.49798 0.00949 -0.08978 0.00469 -0.06150 54 3PZ 0.11087 -0.11645 0.03685 -0.16286 0.39891 55 4XX -0.24683 0.42519 0.82014 0.20379 0.57970 56 4YY -0.22037 0.38625 0.72655 0.20091 0.65562 57 4ZZ -0.22033 0.42156 0.84957 0.19976 0.58662 58 4XY -0.02342 -0.00528 -0.01788 0.02945 0.03333 59 4XZ 0.04488 0.02779 -0.03272 0.05619 0.01661 60 4YZ 0.02370 0.00669 0.01139 -0.00577 -0.02602 61 5 H 1S -0.01622 -0.02178 -0.04729 -0.00752 0.10840 62 2S 0.22317 0.11324 0.14386 0.09339 -0.09143 63 6 H 1S -0.16674 -0.02252 -0.04021 -0.00958 0.00331 64 2S 0.01339 0.05540 0.28651 -0.05593 -0.25706 65 7 H 1S 0.01622 -0.02178 -0.04729 -0.00749 -0.10840 66 2S -0.22315 0.11326 0.14387 0.09338 0.09146 67 8 H 1S 0.16673 -0.02253 -0.04021 -0.00959 -0.00331 68 2S -0.01337 0.05540 0.28651 -0.05598 0.25705 69 9 C 1S 0.06588 -0.20704 -0.00594 -0.23700 -0.27309 70 2S -0.44272 1.18390 0.00772 1.11971 1.48909 71 2PX 0.04205 0.00081 -0.00343 0.01451 0.00377 72 2PY 0.07856 0.03665 -0.01104 -0.00089 -0.23395 73 2PZ -0.04619 0.06961 -0.02079 0.11139 0.09892 74 3S 0.95472 0.56900 0.07188 1.09687 1.25377 75 3PX 0.03666 -0.01417 0.02179 -0.05107 -0.02485 76 3PY 0.21229 0.05987 -0.01683 0.10409 0.31800 77 3PZ -0.77199 -0.11265 -0.02681 -0.44374 0.09323 78 4XX 0.20612 -0.77291 -0.01694 -0.87705 -1.02866 79 4YY 0.37603 -0.72949 -0.01227 -0.77266 -1.27701 80 4ZZ 0.31209 -0.82237 0.01033 -0.89500 -1.04387 81 4XY -0.00996 0.00136 0.02269 -0.00267 -0.01116 82 4XZ -0.04427 0.00255 -0.04761 0.03923 -0.00023 83 4YZ 0.01067 0.00311 0.02866 -0.00095 0.00584 84 10 H 1S -0.00686 0.10049 0.00506 0.11250 0.10091 85 2S 0.23856 -0.11125 -0.00582 -0.04592 -0.22552 86 11 C 1S -0.06590 -0.20703 -0.00594 -0.23706 0.27305 87 2S 0.44279 1.18385 0.00774 1.12005 -1.48889 88 2PX -0.04206 0.00081 -0.00343 0.01451 -0.00377 89 2PY 0.07856 -0.03666 0.01104 0.00095 -0.23395 90 2PZ 0.04620 0.06961 -0.02079 0.11141 -0.09889 91 3S -0.95467 0.56903 0.07191 1.09717 -1.25354 92 3PX -0.03665 -0.01417 0.02179 -0.05106 0.02484 93 3PY 0.21231 -0.05988 0.01682 -0.10418 0.31797 94 3PZ 0.77197 -0.11269 -0.02682 -0.44373 -0.09333 95 4XX -0.20616 -0.77288 -0.01695 -0.87728 1.02850 96 4YY -0.37607 -0.72945 -0.01228 -0.77295 1.27687 97 4ZZ -0.31214 -0.82234 0.01032 -0.89524 1.04370 98 4XY -0.00996 -0.00136 -0.02269 0.00268 -0.01116 99 4XZ 0.04428 0.00254 -0.04761 0.03923 0.00024 100 4YZ 0.01067 -0.00312 -0.02866 0.00095 0.00584 101 12 H 1S 0.00686 0.10049 0.00506 0.11253 -0.10089 102 2S -0.23856 -0.11123 -0.00582 -0.04596 0.22552 103 13 H 1S 0.02218 -0.00216 0.02694 -0.03098 -0.06431 104 2S 0.28897 0.04877 -0.09928 0.09858 -0.17115 105 14 H 1S -0.02219 -0.00216 0.02694 -0.03099 0.06430 106 2S -0.28896 0.04879 -0.09928 0.09855 0.17118 107 15 C 1S -0.05929 -0.00926 -0.26561 0.12464 0.05870 108 2S 1.24979 0.25858 1.29722 -0.56462 -0.42844 109 2PX 0.11885 0.01244 0.03220 0.00841 0.04731 110 2PY 0.04353 -0.05275 0.00658 -0.03024 -0.01557 111 2PZ -0.03294 0.02190 -0.05704 0.04514 0.00342 112 3S -4.31430 -0.19584 0.89699 -0.87736 -0.32641 113 3PX 1.35083 0.17456 0.20872 0.24781 0.68855 114 3PY 0.64006 0.12451 -0.11636 -0.07140 -0.13349 115 3PZ -1.76223 -0.30521 0.07524 -0.25128 0.00265 116 4XX -0.65359 -0.12449 -1.02826 0.49752 0.26342 117 4YY -0.50676 -0.06713 -0.86138 0.42885 0.26125 118 4ZZ -0.42263 -0.08884 -1.01764 0.44422 0.25683 119 4XY -0.03742 -0.01073 0.03774 -0.05053 -0.06095 120 4XZ 0.07724 0.03155 0.03214 -0.03757 -0.01063 121 4YZ 0.02998 -0.00699 0.00603 -0.02736 -0.03221 122 16 H 1S 0.10134 -0.02149 0.11265 -0.03752 -0.01631 123 2S -0.35890 -0.13315 -0.24137 0.06177 0.09466 124 17 C 1S 0.05929 -0.00927 -0.26561 0.12465 -0.05868 125 2S -1.24977 0.25866 1.29725 -0.56470 0.42834 126 2PX -0.11885 0.01245 0.03221 0.00842 -0.04730 127 2PY 0.04353 0.05275 -0.00658 0.03024 -0.01556 128 2PZ 0.03293 0.02190 -0.05704 0.04514 -0.00341 129 3S 4.31432 -0.19606 0.89689 -0.87746 0.32621 130 3PX -1.35085 0.17463 0.20876 0.24798 -0.68849 131 3PY 0.64009 -0.12455 0.11635 0.07143 -0.13347 132 3PZ 1.76219 -0.30531 0.07519 -0.25128 -0.00271 133 4XX 0.65358 -0.12453 -1.02827 0.49756 -0.26333 134 4YY 0.50675 -0.06716 -0.86140 0.42889 -0.26117 135 4ZZ 0.42261 -0.08887 -1.01764 0.44426 -0.25675 136 4XY -0.03741 0.01073 -0.03774 0.05054 -0.06094 137 4XZ -0.07724 0.03156 0.03214 -0.03757 0.01062 138 4YZ 0.02998 0.00699 -0.00603 0.02737 -0.03221 139 18 H 1S -0.10134 -0.02149 0.11265 -0.03752 0.01631 140 2S 0.35888 -0.13318 -0.24138 0.06179 -0.09465 141 19 C 1S -0.00001 -0.36145 0.16218 0.25189 0.00003 142 2S 0.00005 2.14694 -0.71074 -1.34491 -0.00015 143 2PX 0.00000 -0.11649 0.05186 0.06473 0.00001 144 2PY -0.06499 0.00000 0.00000 0.00000 -0.03516 145 2PZ 0.00000 0.12080 -0.02591 -0.00372 0.00000 146 3S 0.00000 1.26139 -1.21804 -2.30869 -0.00029 147 3PX -0.00002 -0.24020 -0.28324 -0.49466 -0.00007 148 3PY -0.36040 0.00001 0.00000 0.00003 -0.20686 149 3PZ 0.00000 0.13965 0.02094 0.14449 0.00002 150 4XX -0.00003 -1.41257 0.53671 0.99047 0.00012 151 4YY -0.00003 -1.57824 0.66321 1.11525 0.00013 152 4ZZ -0.00003 -1.43755 0.59684 0.91521 0.00011 153 4XY 0.02765 0.00000 0.00000 0.00000 0.00610 154 4XZ 0.00000 0.08789 0.02095 -0.00167 0.00000 155 4YZ -0.12344 0.00000 0.00000 0.00001 -0.05356 156 20 H 1S 0.00001 0.15105 0.00109 0.10740 0.00001 157 2S 0.00000 -0.45948 0.26555 0.26174 0.00003 158 21 H 1S 0.00000 0.08881 -0.02002 -0.02759 0.00000 159 2S -0.00001 -0.41993 0.11435 0.21455 0.00002 160 22 O 1S 0.39621 -0.00462 -0.05518 -0.18468 0.16243 161 2S 0.71615 -0.16298 -0.07430 -0.25012 0.24483 162 2PX 0.08708 -0.03137 0.03839 -0.04230 0.07088 163 2PY 0.16095 0.03953 -0.01592 -0.10127 0.07878 164 2PZ 0.00464 0.02442 -0.02092 -0.01374 0.00491 165 3S -5.72123 0.35094 0.75140 2.67661 -2.08718 166 3PX -1.25065 0.08123 0.14676 0.22106 -0.29138 167 3PY -0.82586 0.29784 0.07834 0.39414 -0.27074 168 3PZ 0.22120 0.06323 -0.04778 0.06271 0.03582 169 4XX 1.01786 0.03653 -0.03512 -0.64867 0.53374 170 4YY 1.25846 0.20011 -0.28678 -0.66957 0.53003 171 4ZZ 1.42768 -0.03608 -0.16550 -0.63381 0.56741 172 4XY -0.17884 -0.09767 0.11147 0.06003 -0.01254 173 4XZ 0.18914 -0.07464 -0.06419 0.07979 0.02341 174 4YZ 0.02447 0.13495 -0.05392 -0.03574 -0.01499 175 23 O 1S -0.39621 -0.00460 -0.05517 -0.18463 -0.16248 176 2S -0.71616 -0.16294 -0.07428 -0.25006 -0.24489 177 2PX -0.08708 -0.03137 0.03840 -0.04228 -0.07089 178 2PY 0.16095 -0.03953 0.01592 0.10125 0.07880 179 2PZ -0.00464 0.02442 -0.02092 -0.01374 -0.00491 180 3S 5.72126 0.35065 0.75125 2.67608 2.08787 181 3PX 1.25064 0.08116 0.14673 0.22097 0.29144 182 3PY -0.82589 -0.29780 -0.07832 -0.39407 -0.27085 183 3PZ -0.22120 0.06324 -0.04778 0.06272 -0.03580 184 4XX -1.01787 0.03657 -0.03510 -0.64854 -0.53390 185 4YY -1.25845 0.20017 -0.28674 -0.66943 -0.53021 186 4ZZ -1.42768 -0.03601 -0.16546 -0.63367 -0.56757 187 4XY -0.17883 0.09768 -0.11146 -0.06002 -0.01255 188 4XZ -0.18915 -0.07463 -0.06418 0.07980 -0.02340 189 4YZ 0.02447 -0.13495 0.05393 0.03575 -0.01499 186 187 188 189 V V V V Eigenvalues -- 4.56475 4.57010 4.72382 4.98117 1 1 C 1S 0.09727 -0.34235 0.06192 -0.08781 2 2S -0.51004 1.43640 -0.21376 0.13807 3 2PX -0.02188 0.08934 0.01081 -0.09823 4 2PY -0.00501 -0.05245 -0.00522 0.00784 5 2PZ 0.02358 -0.04688 -0.03358 0.04891 6 3S -0.85400 2.97234 -1.47416 3.21992 7 3PX 0.12928 -0.21381 0.47284 -0.75146 8 3PY 0.06697 0.52131 -0.09844 0.54714 9 3PZ -0.13446 0.18592 0.17862 0.42275 10 4XX 0.46289 -1.18105 0.19682 -0.28036 11 4YY 0.32175 -1.36366 0.24636 -0.26290 12 4ZZ 0.37777 -1.16419 0.20594 -0.20699 13 4XY 0.06859 -0.03883 0.06249 -0.07247 14 4XZ -0.03586 -0.00950 -0.06329 0.02682 15 4YZ -0.04151 0.02749 -0.00064 0.05901 16 2 C 1S -0.30916 -0.05046 -0.19028 0.44509 17 2S 1.55130 0.13531 0.55586 -0.65447 18 2PX 0.01538 -0.00793 0.04577 0.05519 19 2PY -0.07495 -0.04091 -0.11888 0.23623 20 2PZ 0.00215 0.03628 0.07796 0.03146 21 3S 2.46144 0.62877 1.87860 -7.18169 22 3PX -0.16113 -0.14502 0.43386 0.40901 23 3PY 0.20899 0.44391 0.87929 -2.62702 24 3PZ 0.00723 0.06622 -0.06754 0.05486 25 4XX -1.22142 -0.07764 -0.61180 1.27064 26 4YY -1.15772 -0.17149 -0.61797 1.27113 27 4ZZ -1.20541 -0.23263 -0.64423 1.31443 28 4XY -0.00543 0.05386 -0.02022 0.02175 29 4XZ -0.02179 -0.07221 0.09054 0.02674 30 4YZ 0.02775 -0.05599 -0.05679 -0.03283 31 3 C 1S -0.30915 0.05050 0.19028 -0.44509 32 2S 1.55127 -0.13549 -0.55586 0.65448 33 2PX 0.01538 0.00793 -0.04577 -0.05519 34 2PY 0.07495 -0.04092 -0.11888 0.23623 35 2PZ 0.00214 -0.03628 -0.07795 -0.03147 36 3S 2.46137 -0.62906 -1.87859 7.18170 37 3PX -0.16112 0.14503 -0.43386 -0.40902 38 3PY -0.20894 0.44393 0.87927 -2.62703 39 3PZ 0.00724 -0.06623 0.06752 -0.05480 40 4XX -1.22140 0.07779 0.61180 -1.27064 41 4YY -1.15769 0.17162 0.61797 -1.27113 42 4ZZ -1.20537 0.23277 0.64424 -1.31443 43 4XY 0.00544 0.05386 -0.02022 0.02175 44 4XZ -0.02178 0.07221 -0.09055 -0.02675 45 4YZ -0.02776 -0.05598 -0.05679 -0.03283 46 4 C 1S 0.09732 0.34233 -0.06192 0.08781 47 2S -0.51023 -1.43632 0.21377 -0.13806 48 2PX -0.02189 -0.08934 -0.01081 0.09824 49 2PY 0.00500 -0.05245 -0.00522 0.00783 50 2PZ 0.02359 0.04687 0.03358 -0.04891 51 3S -0.85439 -2.97221 1.47417 -3.21994 52 3PX 0.12931 0.21379 -0.47284 0.75147 53 3PY -0.06690 0.52132 -0.09843 0.54713 54 3PZ -0.13448 -0.18592 -0.17862 -0.42276 55 4XX 0.46304 1.18098 -0.19683 0.28035 56 4YY 0.32193 1.36361 -0.24637 0.26291 57 4ZZ 0.37792 1.16413 -0.20594 0.20698 58 4XY -0.06860 -0.03882 0.06249 -0.07248 59 4XZ -0.03586 0.00950 0.06329 -0.02682 60 4YZ 0.04152 0.02748 -0.00064 0.05901 61 5 H 1S -0.00738 -0.02686 0.02259 -0.10668 62 2S 0.16144 -0.32907 -0.06006 -0.14457 63 6 H 1S 0.00052 -0.01689 0.07844 -0.12750 64 2S 0.06933 -0.28322 0.24858 -0.05425 65 7 H 1S -0.00738 0.02686 -0.02259 0.10668 66 2S 0.16148 0.32905 0.06005 0.14457 67 8 H 1S 0.00052 0.01689 -0.07844 0.12750 68 2S 0.06937 0.28321 -0.24858 0.05425 69 9 C 1S -0.00124 0.19726 0.15026 0.02130 70 2S -0.09611 -0.74614 -0.45328 0.10885 71 2PX -0.00235 -0.00009 0.02110 0.02234 72 2PY -0.03466 0.12842 0.07216 0.02938 73 2PZ -0.00678 -0.09215 -0.07790 -0.09742 74 3S -0.50438 -2.76087 -3.05752 1.96731 75 3PX -0.00116 -0.09986 -0.03280 0.10341 76 3PY 0.17964 -0.95493 -1.09634 0.02655 77 3PZ 0.08901 0.93598 1.16374 -1.15390 78 4XX 0.03189 0.65714 0.46390 0.03831 79 4YY 0.01594 0.84309 0.61437 0.05092 80 4ZZ 0.09238 0.67790 0.51800 -0.03181 81 4XY -0.01786 -0.02842 0.03050 0.02646 82 4XZ 0.00803 0.02626 -0.05180 -0.02564 83 4YZ 0.09839 0.05013 0.09252 -0.06863 84 10 H 1S 0.06411 -0.09821 -0.07963 -0.00838 85 2S 0.05374 -0.16764 -0.26812 0.16976 86 11 C 1S -0.00126 -0.19725 -0.15026 -0.02131 87 2S -0.09602 0.74614 0.45327 -0.10885 88 2PX -0.00235 0.00009 -0.02110 -0.02234 89 2PY 0.03468 0.12842 0.07216 0.02939 90 2PZ -0.00677 0.09215 0.07790 0.09742 91 3S -0.50405 2.76091 3.05750 -1.96729 92 3PX -0.00115 0.09986 0.03280 -0.10341 93 3PY -0.17975 -0.95493 -1.09637 0.02657 94 3PZ 0.08891 -0.93596 -1.16370 1.15388 95 4XX 0.03181 -0.65713 -0.46388 -0.03832 96 4YY 0.01584 -0.84308 -0.61436 -0.05093 97 4ZZ 0.09231 -0.67790 -0.51799 0.03181 98 4XY 0.01786 -0.02842 0.03050 0.02646 99 4XZ 0.00803 -0.02626 0.05180 0.02564 100 4YZ -0.09838 0.05015 0.09252 -0.06863 101 12 H 1S 0.06412 0.09820 0.07963 0.00838 102 2S 0.05376 0.16763 0.26812 -0.16976 103 13 H 1S 0.02043 -0.04896 -0.08204 0.04305 104 2S -0.31193 -0.07507 -0.07726 0.17871 105 14 H 1S 0.02044 0.04896 0.08204 -0.04305 106 2S -0.31192 0.07511 0.07727 -0.17871 107 15 C 1S 0.18973 -0.04814 0.34441 0.23981 108 2S -0.84669 0.19627 -1.07290 -0.30331 109 2PX -0.01209 -0.00838 0.05959 -0.03169 110 2PY -0.02257 0.00343 -0.02396 0.01708 111 2PZ 0.07603 0.04104 0.12836 0.02501 112 3S -1.48778 0.70192 -3.82254 -6.39322 113 3PX -0.05876 0.48658 0.41509 -0.26984 114 3PY -0.04706 -0.15287 0.86119 1.06400 115 3PZ -0.36286 -0.42542 -0.83470 -1.70717 116 4XX 0.78716 -0.15767 1.14740 0.63058 117 4YY 0.60916 -0.19788 1.22473 0.71060 118 4ZZ 0.74345 -0.17754 1.10872 0.67030 119 4XY 0.04526 -0.03230 -0.03983 0.05456 120 4XZ 0.05406 -0.01219 -0.04676 0.07826 121 4YZ 0.03708 0.00020 0.02251 0.08585 122 16 H 1S -0.04861 -0.08003 -0.01874 0.09566 123 2S 0.12418 -0.24785 0.10756 -0.03353 124 17 C 1S 0.18973 0.04811 -0.34441 -0.23981 125 2S -0.84672 -0.19615 1.07291 0.30330 126 2PX -0.01210 0.00838 -0.05959 0.03169 127 2PY 0.02258 0.00342 -0.02396 0.01708 128 2PZ 0.07603 -0.04105 -0.12836 -0.02501 129 3S -1.48781 -0.70172 3.82254 6.39321 130 3PX -0.05883 -0.48660 -0.41510 0.26982 131 3PY 0.04705 -0.15287 0.86121 1.06403 132 3PZ -0.36279 0.42547 0.83467 1.70715 133 4XX 0.78718 0.15756 -1.14741 -0.63057 134 4YY 0.60918 0.19780 -1.22473 -0.71058 135 4ZZ 0.74347 0.17744 -1.10873 -0.67030 136 4XY -0.04526 -0.03230 -0.03983 0.05456 137 4XZ 0.05407 0.01218 0.04676 -0.07827 138 4YZ -0.03708 0.00021 0.02252 0.08585 139 18 H 1S -0.04860 0.08004 0.01874 -0.09566 140 2S 0.12421 0.24783 -0.10757 0.03353 141 19 C 1S -0.00793 0.00000 0.00000 0.00000 142 2S -0.19346 0.00002 0.00000 0.00000 143 2PX -0.03026 0.00000 0.00000 0.00000 144 2PY 0.00000 0.02767 -0.04651 -0.06361 145 2PZ -0.00657 0.00000 0.00000 0.00000 146 3S 0.20761 0.00003 0.00001 -0.00001 147 3PX 0.27290 0.00000 0.00000 -0.00001 148 3PY 0.00000 0.01849 -0.22239 -0.01635 149 3PZ 0.06556 -0.00001 0.00000 0.00000 150 4XX 0.07006 -0.00001 0.00000 0.00000 151 4YY 0.02500 -0.00001 0.00000 0.00000 152 4ZZ 0.00860 -0.00001 0.00000 0.00000 153 4XY 0.00000 0.01004 -0.01066 -0.00709 154 4XZ -0.03486 0.00000 0.00000 0.00000 155 4YZ 0.00000 -0.00240 -0.02603 -0.03157 156 20 H 1S -0.03519 0.00000 0.00000 0.00000 157 2S -0.06788 0.00000 0.00000 0.00000 158 21 H 1S 0.01017 0.00000 0.00000 0.00000 159 2S 0.10659 -0.00001 0.00000 0.00000 160 22 O 1S -0.02714 0.00754 0.11828 0.08628 161 2S -0.02649 0.03812 0.22530 0.24233 162 2PX -0.01951 0.00201 0.06035 0.01643 163 2PY -0.02145 -0.01329 0.05366 0.02637 164 2PZ 0.01614 -0.01325 -0.00687 0.00635 165 3S 0.46003 -0.26839 -2.09745 -1.98127 166 3PX 0.06010 -0.11483 -0.32516 -0.57497 167 3PY 0.03785 0.02982 -0.26796 -0.27079 168 3PZ -0.04311 0.04193 -0.03545 0.00223 169 4XX -0.16495 -0.01184 0.45596 0.24015 170 4YY -0.05138 0.02609 0.38797 0.26479 171 4ZZ -0.11557 0.03462 0.39035 0.29092 172 4XY -0.02624 -0.00816 0.05003 -0.01782 173 4XZ 0.03425 -0.00313 -0.08777 -0.02025 174 4YZ 0.02553 0.01398 -0.03552 -0.03602 175 23 O 1S -0.02714 -0.00753 -0.11827 -0.08628 176 2S -0.02651 -0.03810 -0.22530 -0.24233 177 2PX -0.01951 -0.00200 -0.06034 -0.01643 178 2PY 0.02145 -0.01329 0.05366 0.02637 179 2PZ 0.01614 0.01325 0.00687 -0.00635 180 3S 0.46015 0.26820 2.09743 1.98127 181 3PX 0.06013 0.11481 0.32516 0.57496 182 3PY -0.03786 0.02985 -0.26796 -0.27080 183 3PZ -0.04312 -0.04193 0.03544 -0.00223 184 4XX -0.16497 0.01188 -0.45595 -0.24016 185 4YY -0.05140 -0.02606 -0.38797 -0.26479 186 4ZZ -0.11560 -0.03458 -0.39034 -0.29092 187 4XY 0.02624 -0.00816 0.05003 -0.01782 188 4XZ 0.03425 0.00312 0.08777 0.02025 189 4YZ -0.02553 0.01399 -0.03552 -0.03602 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05162 2 2S -0.05387 0.30577 3 2PX -0.00226 0.00445 0.39274 4 2PY 0.00214 -0.00106 -0.00769 0.38064 5 2PZ 0.00053 0.00085 0.01095 0.00326 0.40359 6 3S -0.19026 0.28969 -0.04299 0.00143 0.01765 7 3PX 0.00418 -0.00054 0.19122 -0.00183 0.00279 8 3PY -0.00050 -0.00392 -0.00380 0.17640 -0.00154 9 3PZ 0.00047 -0.00235 0.00029 0.00062 0.17972 10 4XX -0.01665 -0.00262 0.00146 -0.00886 0.01483 11 4YY -0.01546 -0.00526 -0.00003 0.01569 0.00043 12 4ZZ -0.01753 -0.00064 0.00277 -0.01029 -0.01731 13 4XY 0.00153 -0.00317 -0.01212 0.00121 -0.00194 14 4XZ -0.00108 0.00274 0.01576 -0.00126 0.00437 15 4YZ -0.00072 0.00137 -0.00166 -0.00097 -0.01444 16 2 C 1S 0.00983 -0.01889 0.05075 0.01727 -0.02572 17 2S -0.01677 0.02710 -0.10780 -0.03803 0.05398 18 2PX -0.05116 0.09974 -0.22422 -0.09292 0.12019 19 2PY -0.02174 0.03998 -0.08680 -0.02436 0.04526 20 2PZ 0.02634 -0.05439 0.11781 0.04759 -0.05370 21 3S 0.00254 0.00629 -0.08029 -0.01326 0.04844 22 3PX -0.00970 0.02583 -0.09268 -0.05045 0.05953 23 3PY -0.00807 0.01510 -0.01687 -0.00817 0.01548 24 3PZ 0.00339 -0.01170 0.04712 0.02461 -0.01290 25 4XX -0.00407 0.00714 0.00256 -0.00585 0.00763 26 4YY 0.00150 -0.00328 0.00221 0.00756 -0.00154 27 4ZZ 0.00051 -0.00196 0.00140 -0.00098 -0.00901 28 4XY -0.00283 0.00531 -0.00676 0.00476 0.00429 29 4XZ 0.00403 -0.00758 0.00855 0.00435 0.00292 30 4YZ 0.00156 -0.00312 0.00489 -0.00227 -0.00126 31 3 C 1S -0.00208 0.00475 -0.00401 0.00800 0.00169 32 2S 0.00510 -0.00992 0.01731 -0.02441 -0.00839 33 2PX 0.00380 -0.01258 0.01258 -0.03269 -0.00628 34 2PY -0.00993 0.01840 -0.00997 0.03556 0.00430 35 2PZ -0.00364 0.00986 -0.01239 0.01393 0.00485 36 3S 0.00215 -0.00462 -0.00698 -0.01415 0.00279 37 3PX 0.00361 -0.00893 0.01632 -0.03079 -0.01835 38 3PY -0.00467 0.00866 0.02353 0.00995 -0.01284 39 3PZ -0.00247 0.00545 -0.02002 0.01501 -0.00662 40 4XX 0.00031 -0.00088 0.00064 -0.00266 -0.00052 41 4YY -0.00136 0.00282 -0.00088 0.00679 0.00027 42 4ZZ 0.00047 -0.00094 0.00160 -0.00263 -0.00057 43 4XY 0.00097 -0.00181 0.00109 -0.00671 -0.00051 44 4XZ 0.00048 -0.00093 0.00175 0.00093 -0.00210 45 4YZ -0.00055 0.00103 -0.00053 0.00351 0.00016 46 4 C 1S 0.01054 -0.02029 0.00361 -0.06219 -0.00285 47 2S -0.02029 0.03222 -0.00748 0.12718 0.00619 48 2PX 0.00361 -0.00748 0.01049 0.00438 -0.00908 49 2PY 0.06219 -0.12718 -0.00438 -0.31564 0.00254 50 2PZ -0.00285 0.00619 -0.00908 -0.00253 0.00554 51 3S 0.00457 0.01357 -0.00621 0.12698 0.01217 52 3PX 0.00226 -0.00695 -0.00548 0.00381 -0.00155 53 3PY 0.01300 -0.03934 -0.01943 -0.14999 0.01091 54 3PZ -0.00190 0.00435 -0.00125 -0.00359 -0.00121 55 4XX 0.00194 -0.00461 0.00073 -0.00802 -0.00063 56 4YY -0.00698 0.01202 0.00021 0.00854 0.00017 57 4ZZ 0.00232 -0.00546 0.00119 -0.00754 -0.00049 58 4XY 0.00026 -0.00029 -0.01072 0.00029 -0.00053 59 4XZ 0.00002 -0.00011 -0.00079 0.00050 0.00010 60 4YZ -0.00022 0.00033 -0.00077 0.00025 -0.01113 61 5 H 1S -0.05405 0.10614 0.21062 -0.09041 0.13870 62 2S -0.00822 0.02620 0.18635 -0.07388 0.12013 63 6 H 1S -0.05281 0.10156 0.00878 -0.09030 -0.25156 64 2S -0.00546 0.01887 0.01040 -0.07536 -0.22901 65 7 H 1S 0.00772 -0.01921 -0.01933 -0.02839 -0.01278 66 2S 0.00965 -0.02081 -0.02579 -0.05021 -0.03035 67 8 H 1S 0.00894 -0.02199 0.00349 -0.02900 0.02023 68 2S 0.01078 -0.02343 0.01093 -0.05346 0.03339 69 9 C 1S -0.00294 0.00461 -0.00572 -0.00105 0.01001 70 2S 0.00494 -0.01377 0.01511 0.00385 -0.02649 71 2PX 0.00831 -0.02125 -0.00248 0.00268 -0.00724 72 2PY -0.00238 0.00531 -0.00334 0.00169 0.01061 73 2PZ -0.00807 0.02158 -0.02729 -0.00278 0.02878 74 3S 0.00897 -0.00859 -0.00460 -0.00780 -0.03425 75 3PX 0.00937 -0.02046 0.01116 0.00675 -0.01378 76 3PY -0.00168 0.00900 -0.02114 0.00178 0.02836 77 3PZ -0.00732 0.00954 -0.00154 0.00716 0.02314 78 4XX -0.00084 0.00114 -0.00014 0.00003 0.00235 79 4YY 0.00030 -0.00107 0.00177 0.00068 -0.00213 80 4ZZ -0.00076 0.00090 -0.00442 -0.00131 0.00198 81 4XY 0.00094 -0.00177 0.00351 0.00180 -0.00279 82 4XZ 0.00098 -0.00229 0.00614 0.00098 -0.00454 83 4YZ 0.00037 -0.00101 0.00189 0.00112 -0.00139 84 10 H 1S -0.00265 0.00756 -0.01670 -0.00567 0.00833 85 2S -0.00323 0.01108 -0.02985 -0.01182 0.02430 86 11 C 1S -0.00194 0.00366 -0.00408 0.00385 0.00278 87 2S 0.00363 -0.00568 0.00537 -0.00829 -0.00579 88 2PX 0.01481 -0.03414 0.04378 0.00897 -0.04285 89 2PY -0.00140 0.00376 -0.00933 -0.00815 0.00933 90 2PZ -0.00405 0.00605 -0.00481 0.01888 0.00230 91 3S 0.00526 -0.01677 0.05033 -0.01875 -0.01871 92 3PX 0.01136 -0.02582 0.03862 0.00916 -0.03645 93 3PY -0.00113 0.00578 -0.01650 -0.00513 0.01765 94 3PZ -0.00163 0.00523 -0.01974 0.01377 0.00042 95 4XX -0.00038 0.00072 -0.00053 0.00045 0.00065 96 4YY -0.00017 0.00036 -0.00002 0.00128 -0.00053 97 4ZZ 0.00011 -0.00018 0.00026 -0.00163 0.00014 98 4XY -0.00026 0.00072 0.00013 -0.00125 0.00027 99 4XZ 0.00017 -0.00024 0.00034 -0.00004 -0.00069 100 4YZ 0.00010 -0.00066 0.00077 0.00018 -0.00099 101 12 H 1S -0.00049 0.00033 -0.00113 0.00115 0.00014 102 2S 0.00042 -0.00294 0.00675 -0.00046 -0.00702 103 13 H 1S -0.00740 0.01396 -0.00434 0.03465 0.00165 104 2S -0.00879 0.01752 -0.01934 0.05644 0.00950 105 14 H 1S 0.00869 -0.01779 0.01916 0.02584 -0.01202 106 2S 0.00882 -0.01732 0.03924 0.05010 -0.02172 107 15 C 1S -0.00201 0.00397 -0.00509 0.00309 0.00355 108 2S 0.00390 -0.00723 0.00906 -0.00551 -0.00458 109 2PX 0.00729 -0.01333 0.01771 -0.01210 -0.00922 110 2PY -0.00199 0.00525 -0.01241 -0.00171 0.00306 111 2PZ 0.00417 -0.00737 0.00815 -0.00751 -0.00736 112 3S 0.00650 -0.01532 0.03117 -0.01696 -0.03990 113 3PX 0.00473 -0.01212 0.01527 -0.00555 -0.00786 114 3PY -0.00015 0.00220 -0.01316 0.00104 0.00018 115 3PZ 0.00338 -0.00393 0.00748 -0.01591 -0.01180 116 4XX -0.00012 0.00009 -0.00020 -0.00090 -0.00090 117 4YY -0.00002 0.00014 0.00074 0.00145 0.00016 118 4ZZ -0.00031 0.00070 -0.00081 -0.00036 0.00098 119 4XY 0.00008 0.00014 -0.00023 -0.00040 -0.00020 120 4XZ 0.00045 -0.00064 0.00086 -0.00087 -0.00022 121 4YZ -0.00014 0.00016 -0.00053 0.00107 -0.00009 122 16 H 1S -0.00116 0.00282 -0.00386 -0.00157 0.00448 123 2S -0.00228 0.00543 -0.00532 -0.00839 0.00951 124 17 C 1S -0.00404 0.00640 -0.01480 -0.00214 -0.00331 125 2S 0.00789 -0.01540 0.03497 0.00609 0.00519 126 2PX 0.00774 -0.02111 0.02716 0.00203 0.00395 127 2PY -0.00357 0.00684 -0.01678 -0.00384 -0.00779 128 2PZ 0.00121 -0.00079 0.01965 -0.00375 -0.01315 129 3S 0.01382 -0.02488 0.06265 0.00297 0.04179 130 3PX 0.00453 -0.00302 -0.00046 -0.00644 -0.00015 131 3PY -0.00197 0.00622 -0.02372 -0.00020 -0.01076 132 3PZ -0.00091 -0.00358 0.02091 -0.01373 -0.00201 133 4XX -0.00207 0.00420 -0.01158 -0.00253 0.00207 134 4YY 0.00038 -0.00133 0.00288 0.00104 -0.00081 135 4ZZ 0.00052 -0.00168 0.00427 0.00096 -0.00047 136 4XY -0.00032 0.00069 -0.00151 -0.00011 0.00011 137 4XZ 0.00077 -0.00155 0.00270 0.00046 0.00054 138 4YZ 0.00019 -0.00021 -0.00067 -0.00093 0.00088 139 18 H 1S 0.00416 -0.00962 0.01323 0.00375 0.00763 140 2S 0.00046 -0.00469 0.00563 -0.00590 -0.00817 141 19 C 1S -0.00051 0.00063 -0.00143 -0.00128 0.00033 142 2S 0.00136 -0.00245 0.00425 0.00190 -0.00039 143 2PX 0.00216 -0.00352 0.00596 0.00306 -0.00087 144 2PY -0.00305 0.00426 -0.01099 -0.00262 -0.00013 145 2PZ 0.00002 -0.00052 -0.00188 -0.00155 -0.00366 146 3S 0.00266 -0.00502 0.01119 0.00896 -0.00436 147 3PX -0.00115 0.00260 -0.00251 0.00301 0.00509 148 3PY -0.00157 0.00337 -0.00924 -0.00172 0.00073 149 3PZ -0.00016 -0.00078 -0.00440 -0.00159 -0.00220 150 4XX -0.00058 0.00124 -0.00223 -0.00067 0.00079 151 4YY 0.00035 -0.00087 0.00128 0.00026 0.00011 152 4ZZ 0.00018 -0.00021 0.00097 0.00011 -0.00080 153 4XY 0.00007 -0.00046 0.00114 0.00035 -0.00021 154 4XZ -0.00001 -0.00013 0.00015 -0.00025 0.00027 155 4YZ 0.00025 -0.00009 0.00091 0.00031 -0.00055 156 20 H 1S 0.00087 -0.00115 0.00296 0.00036 -0.00368 157 2S -0.00021 0.00203 0.00242 -0.00098 0.00024 158 21 H 1S -0.00231 0.00442 -0.00839 -0.00219 0.00339 159 2S -0.00467 0.00897 -0.01793 -0.00386 0.00842 160 22 O 1S 0.00138 -0.00286 0.00803 0.00230 -0.00008 161 2S -0.00355 0.00617 -0.01629 -0.00542 0.00289 162 2PX -0.01012 0.02370 -0.04904 -0.01266 0.01105 163 2PY 0.00155 0.00570 -0.00129 0.00159 -0.00248 164 2PZ -0.00120 -0.00281 -0.01060 -0.00190 0.01357 165 3S -0.00474 0.01662 -0.05517 -0.01222 -0.01042 166 3PX -0.00672 0.01873 -0.04362 -0.00808 0.00345 167 3PY 0.00081 0.00443 -0.00469 -0.00083 -0.00265 168 3PZ -0.00165 -0.00086 -0.00853 -0.00093 0.01292 169 4XX 0.00009 -0.00071 0.00250 0.00025 0.00059 170 4YY -0.00018 -0.00030 0.00082 0.00022 0.00069 171 4ZZ -0.00020 -0.00080 0.00126 -0.00007 0.00106 172 4XY -0.00040 0.00124 -0.00219 -0.00064 0.00019 173 4XZ -0.00003 -0.00004 0.00038 0.00011 -0.00010 174 4YZ -0.00002 -0.00016 -0.00037 -0.00024 0.00066 175 23 O 1S -0.00034 0.00111 -0.00097 0.00031 -0.00001 176 2S 0.00064 -0.00247 0.00324 -0.00127 -0.00129 177 2PX -0.00265 0.00455 -0.00740 0.00269 0.00229 178 2PY 0.00188 -0.00037 0.00359 -0.00288 -0.00250 179 2PZ -0.00015 -0.00063 0.00129 0.00248 0.00141 180 3S 0.00284 -0.00839 0.00669 0.00018 0.00480 181 3PX -0.00171 0.00246 -0.00523 0.00436 0.00530 182 3PY 0.00101 0.00012 0.00509 -0.00085 -0.00178 183 3PZ -0.00083 0.00108 -0.00028 0.00284 0.00154 184 4XX -0.00003 0.00002 -0.00004 -0.00021 -0.00008 185 4YY -0.00009 0.00007 0.00020 0.00007 -0.00058 186 4ZZ -0.00006 0.00012 0.00045 -0.00035 -0.00039 187 4XY 0.00005 -0.00008 0.00025 -0.00004 -0.00012 188 4XZ -0.00005 0.00009 0.00004 0.00007 0.00011 189 4YZ -0.00004 0.00012 -0.00017 0.00010 -0.00003 6 7 8 9 10 6 3S 0.32721 7 3PX -0.03411 0.09913 8 3PY -0.00115 -0.00011 0.08829 9 3PZ 0.01056 -0.00421 -0.00114 0.08414 10 4XX -0.00135 0.00112 -0.00368 0.00610 0.00126 11 4YY -0.00454 -0.00014 0.00625 0.00028 -0.00030 12 4ZZ -0.00041 0.00129 -0.00415 -0.00739 -0.00038 13 4XY -0.00222 -0.00604 0.00100 -0.00065 -0.00010 14 4XZ 0.00133 0.00741 -0.00099 0.00169 0.00029 15 4YZ 0.00110 -0.00064 -0.00050 -0.00652 -0.00050 16 2 C 1S 0.01880 0.00581 0.00392 -0.00209 -0.00361 17 2S -0.00032 -0.02974 -0.00635 0.01231 0.00668 18 2PX 0.14167 -0.12689 -0.04895 0.06711 -0.00116 19 2PY 0.07643 -0.04044 0.00466 0.01872 0.00566 20 2PZ -0.05984 0.05702 0.02534 -0.02018 -0.00858 21 3S -0.04647 -0.00219 0.00488 -0.00332 0.00695 22 3PX 0.03874 -0.05109 -0.02509 0.03220 0.00023 23 3PY 0.01497 -0.00080 0.00000 -0.00006 0.00249 24 3PZ -0.00445 0.01894 0.01150 -0.00160 -0.00376 25 4XX 0.00902 0.00044 -0.00302 0.00389 0.00050 26 4YY -0.00591 0.00168 0.00256 -0.00099 -0.00043 27 4ZZ -0.00104 0.00005 0.00036 -0.00358 -0.00037 28 4XY 0.00618 -0.00384 0.00220 0.00253 -0.00021 29 4XZ -0.01044 0.00479 0.00313 0.00137 0.00031 30 4YZ -0.00346 0.00255 -0.00077 -0.00021 -0.00018 31 3 C 1S -0.00137 -0.00048 0.00412 0.00033 0.00000 32 2S -0.02016 0.01138 -0.01726 -0.00500 -0.00050 33 2PX -0.00387 0.00993 -0.03073 -0.00705 -0.00030 34 2PY 0.08173 -0.00977 0.04888 0.00334 0.00043 35 2PZ 0.02189 -0.01516 0.00991 -0.00246 0.00099 36 3S -0.01653 0.00021 -0.00898 -0.00041 0.00008 37 3PX -0.00422 0.01006 -0.01985 -0.01094 0.00017 38 3PY 0.03344 0.00717 0.01569 -0.00328 -0.00083 39 3PZ 0.01540 -0.01573 0.00621 -0.00546 -0.00019 40 4XX -0.00192 0.00007 -0.00218 0.00002 -0.00006 41 4YY 0.00626 -0.00036 0.00496 -0.00002 -0.00011 42 4ZZ -0.00236 0.00045 -0.00167 -0.00005 0.00008 43 4XY -0.00183 0.00039 -0.00285 -0.00035 0.00019 44 4XZ -0.00275 0.00108 0.00183 -0.00065 -0.00004 45 4YZ 0.00115 -0.00016 0.00151 -0.00002 -0.00009 46 4 C 1S 0.00457 0.00226 -0.01300 -0.00190 0.00194 47 2S 0.01357 -0.00695 0.03934 0.00435 -0.00461 48 2PX -0.00621 -0.00548 0.01943 -0.00125 0.00074 49 2PY -0.12698 -0.00381 -0.14999 0.00359 0.00802 50 2PZ 0.01218 -0.00155 -0.01091 -0.00121 -0.00064 51 3S -0.00469 -0.00651 0.02982 0.00665 -0.00541 52 3PX -0.00651 -0.00732 0.01117 0.00070 0.00057 53 3PY -0.02982 -0.01118 -0.07061 0.00565 0.00427 54 3PZ 0.00665 0.00070 -0.00565 -0.00223 -0.00029 55 4XX -0.00541 0.00057 -0.00427 -0.00029 0.00017 56 4YY 0.01357 0.00009 0.00470 -0.00016 -0.00019 57 4ZZ -0.00625 0.00023 -0.00315 0.00003 0.00023 58 4XY 0.00010 -0.00559 0.00001 -0.00002 -0.00004 59 4XZ 0.00032 -0.00078 0.00068 0.00023 0.00002 60 4YZ 0.00083 -0.00028 0.00016 -0.00512 -0.00044 61 5 H 1S 0.08317 0.10110 -0.04433 0.05781 0.00767 62 2S 0.00251 0.09148 -0.03464 0.04908 0.00767 63 6 H 1S 0.08660 0.00422 -0.04060 -0.11197 -0.00817 64 2S 0.00460 0.00517 -0.03146 -0.09863 -0.00784 65 7 H 1S -0.02354 -0.01520 -0.01562 -0.00382 -0.00012 66 2S -0.02443 -0.01604 -0.02014 -0.01175 0.00015 67 8 H 1S -0.03327 -0.00228 -0.01503 0.01238 0.00155 68 2S -0.03207 0.00217 -0.02064 0.01766 0.00320 69 9 C 1S 0.01196 -0.00560 -0.00134 0.00913 0.00054 70 2S -0.01714 0.01120 0.00719 -0.01437 -0.00183 71 2PX -0.06061 0.00053 0.02376 0.00651 -0.00187 72 2PY 0.00421 0.00566 -0.00041 0.01037 -0.00013 73 2PZ 0.03284 -0.02956 -0.01294 0.01333 0.00236 74 3S 0.01195 -0.00859 0.00685 -0.01005 -0.00175 75 3PX -0.05229 0.00802 0.01964 -0.00118 -0.00107 76 3PY 0.01812 -0.00901 0.00287 0.01439 0.00158 77 3PZ 0.00563 -0.00162 -0.00048 0.00695 0.00140 78 4XX 0.00164 -0.00033 -0.00024 0.00123 0.00008 79 4YY -0.00246 0.00096 -0.00032 -0.00093 -0.00018 80 4ZZ 0.00074 -0.00179 -0.00011 0.00016 0.00035 81 4XY -0.00399 0.00199 0.00167 -0.00112 -0.00007 82 4XZ -0.00336 0.00339 0.00055 -0.00230 0.00000 83 4YZ -0.00185 0.00193 0.00133 -0.00046 -0.00016 84 10 H 1S 0.01381 -0.01771 -0.00747 -0.00003 0.00141 85 2S 0.01763 -0.02376 -0.01098 0.00756 0.00265 86 11 C 1S 0.00652 -0.00292 0.00236 -0.00010 0.00023 87 2S -0.01553 0.00408 -0.00750 -0.00173 -0.00031 88 2PX -0.08040 0.02649 0.02317 -0.01400 -0.00177 89 2PY 0.00761 -0.01253 -0.00413 0.00051 0.00173 90 2PZ 0.02198 -0.00091 0.01809 0.00483 -0.00028 91 3S -0.03920 0.02650 -0.01533 -0.00737 -0.00116 92 3PX -0.05950 0.02247 0.01882 -0.01224 -0.00129 93 3PY 0.01292 -0.01120 0.00037 0.00670 0.00182 94 3PZ 0.01009 -0.00863 0.00987 0.00120 -0.00007 95 4XX 0.00126 -0.00042 0.00021 0.00024 0.00003 96 4YY 0.00188 0.00009 0.00156 -0.00016 -0.00005 97 4ZZ -0.00141 0.00007 -0.00141 -0.00007 0.00006 98 4XY 0.00246 0.00003 -0.00165 -0.00038 0.00009 99 4XZ -0.00049 0.00009 0.00046 -0.00023 0.00002 100 4YZ -0.00128 0.00108 0.00031 -0.00032 -0.00009 101 12 H 1S 0.00392 -0.00043 0.00273 0.00103 0.00010 102 2S -0.00176 0.00476 0.00209 -0.00241 -0.00046 103 13 H 1S 0.05192 -0.00357 0.03527 0.00049 -0.00033 104 2S 0.05267 -0.00913 0.04399 0.00223 -0.00035 105 14 H 1S -0.05336 0.01809 0.00520 -0.00984 -0.00208 106 2S -0.04330 0.02310 0.01328 -0.01244 -0.00391 107 15 C 1S 0.00640 -0.00107 0.00178 0.00186 0.00011 108 2S -0.01287 0.00281 -0.00199 -0.00115 -0.00032 109 2PX -0.04811 0.01537 -0.00985 -0.00349 0.00049 110 2PY -0.00273 -0.00378 0.00450 0.00887 0.00131 111 2PZ -0.03183 0.00654 -0.00085 -0.00366 -0.00080 112 3S -0.02409 0.01008 -0.01165 -0.01614 -0.00180 113 3PX -0.02163 0.00772 -0.00347 -0.00294 0.00002 114 3PY -0.00464 -0.00211 0.00605 0.00261 0.00096 115 3PZ -0.01306 0.00414 -0.00708 -0.00477 -0.00003 116 4XX -0.00074 0.00004 -0.00050 -0.00014 -0.00009 117 4YY 0.00038 0.00080 0.00129 -0.00025 0.00004 118 4ZZ 0.00199 -0.00099 -0.00052 0.00062 0.00008 119 4XY 0.00056 -0.00033 -0.00004 0.00046 -0.00019 120 4XZ -0.00289 0.00092 -0.00083 -0.00019 0.00000 121 4YZ 0.00050 -0.00066 0.00090 0.00027 -0.00021 122 16 H 1S 0.01260 -0.00352 -0.00204 0.00335 0.00117 123 2S 0.01785 -0.00445 -0.00695 0.00441 0.00189 124 17 C 1S 0.01910 -0.01468 -0.00435 -0.00348 -0.00197 125 2S -0.03643 0.02744 0.00839 0.00266 0.00397 126 2PX -0.03239 0.01861 0.01555 -0.00878 0.00847 127 2PY 0.02207 -0.01142 -0.00591 -0.01280 -0.00300 128 2PZ -0.01178 0.02600 -0.00275 -0.01971 0.00481 129 3S -0.03691 0.03699 0.01465 0.01934 0.00546 130 3PX 0.00073 -0.00344 0.00144 0.00275 0.00282 131 3PY 0.01569 -0.01088 0.00009 -0.00853 -0.00152 132 3PZ -0.00439 0.01374 -0.00616 -0.00379 0.00205 133 4XX 0.00216 -0.00377 -0.00140 -0.00020 0.00014 134 4YY -0.00080 0.00059 0.00012 -0.00058 -0.00023 135 4ZZ 0.00007 0.00088 0.00072 0.00130 -0.00012 136 4XY 0.00211 -0.00128 -0.00073 0.00053 -0.00025 137 4XZ -0.00432 0.00295 0.00129 -0.00186 0.00050 138 4YZ -0.00119 -0.00039 -0.00004 0.00065 -0.00002 139 18 H 1S -0.01062 -0.00064 0.00583 0.01638 -0.00073 140 2S 0.00470 -0.00791 -0.00164 0.01098 -0.00236 141 19 C 1S 0.00441 -0.00195 -0.00174 -0.00055 -0.00013 142 2S -0.01066 0.00371 0.00450 0.00153 0.00046 143 2PX -0.02252 0.00720 0.00801 -0.00182 0.00085 144 2PY 0.01986 -0.01115 -0.00185 -0.00037 -0.00069 145 2PZ -0.00499 0.00110 -0.00019 -0.00543 -0.00078 146 3S -0.01702 0.00755 0.00930 -0.00024 0.00043 147 3PX 0.00293 -0.00166 0.00166 0.00282 0.00040 148 3PY 0.00174 -0.00256 -0.00222 -0.00177 -0.00023 149 3PZ 0.00303 -0.00449 -0.00037 0.00136 -0.00081 150 4XX 0.00438 -0.00203 -0.00105 0.00150 -0.00016 151 4YY 0.00007 -0.00003 0.00010 0.00019 0.00011 152 4ZZ -0.00393 0.00212 0.00056 -0.00179 0.00002 153 4XY 0.00012 0.00035 0.00061 -0.00099 0.00006 154 4XZ 0.00141 -0.00049 -0.00049 0.00036 0.00002 155 4YZ -0.00333 0.00212 0.00020 -0.00163 0.00010 156 20 H 1S -0.01644 0.00772 0.00280 -0.00734 -0.00002 157 2S -0.01638 0.01097 0.00007 -0.01112 0.00057 158 21 H 1S 0.02124 -0.00911 -0.00519 0.00660 -0.00057 159 2S 0.03727 -0.01743 -0.00884 0.01116 -0.00089 160 22 O 1S -0.00666 0.00418 0.00412 -0.00090 0.00039 161 2S 0.00858 -0.00552 -0.00928 0.00350 -0.00067 162 2PX 0.05485 -0.03477 -0.01849 0.03032 -0.00362 163 2PY -0.05049 0.02313 0.00310 -0.00673 0.00040 164 2PZ 0.06750 -0.04152 -0.00474 0.04287 -0.00057 165 3S 0.03563 -0.03091 -0.01503 -0.00248 -0.00156 166 3PX 0.04372 -0.03136 -0.01192 0.02063 -0.00261 167 3PY -0.03422 0.01394 0.00086 -0.00485 0.00022 168 3PZ 0.05176 -0.03106 -0.00466 0.03317 -0.00102 169 4XX -0.00041 0.00127 -0.00010 0.00083 0.00013 170 4YY -0.00402 0.00184 0.00055 -0.00020 0.00005 171 4ZZ -0.00075 0.00035 0.00016 0.00057 0.00001 172 4XY 0.00177 -0.00109 -0.00079 0.00073 -0.00017 173 4XZ 0.00130 -0.00029 -0.00006 0.00015 0.00006 174 4YZ 0.00191 -0.00133 -0.00016 0.00166 0.00004 175 23 O 1S -0.00081 0.00027 -0.00041 0.00099 -0.00007 176 2S 0.00248 -0.00064 0.00141 -0.00299 0.00025 177 2PX 0.01723 -0.00598 0.00487 0.00035 -0.00016 178 2PY -0.02036 0.01342 -0.00969 -0.00863 -0.00004 179 2PZ 0.00801 -0.00176 -0.00157 -0.00398 0.00014 180 3S -0.00253 0.00025 -0.00021 -0.00050 0.00006 181 3PX 0.01011 -0.00347 0.00385 0.00092 0.00003 182 3PY -0.01439 0.01092 -0.00656 -0.00701 0.00005 183 3PZ 0.01075 -0.00244 -0.00062 -0.00246 0.00007 184 4XX 0.00042 -0.00023 -0.00005 0.00022 0.00000 185 4YY 0.00034 -0.00018 0.00067 0.00014 0.00000 186 4ZZ -0.00016 0.00055 -0.00030 -0.00047 0.00007 187 4XY -0.00091 0.00040 -0.00014 0.00009 0.00006 188 4XZ -0.00015 0.00005 -0.00004 0.00001 -0.00001 189 4YZ 0.00006 0.00001 0.00003 0.00006 -0.00004 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00040 0.00143 13 4XY 0.00020 -0.00006 0.00086 14 4XZ -0.00002 -0.00021 -0.00056 0.00088 15 4YZ -0.00013 0.00063 0.00003 -0.00017 0.00089 16 2 C 1S 0.00090 0.00054 -0.00311 0.00335 0.00156 17 2S -0.00250 -0.00161 0.00578 -0.00682 -0.00283 18 2PX -0.00352 -0.00111 0.00649 -0.00818 -0.00430 19 2PY -0.00941 0.00046 -0.00443 -0.00376 0.00246 20 2PZ 0.00180 0.00937 -0.00418 -0.00307 0.00068 21 3S -0.00152 -0.00287 0.00422 -0.00571 -0.00218 22 3PX -0.00154 -0.00050 0.00316 -0.00348 -0.00266 23 3PY -0.00371 -0.00014 -0.00310 -0.00074 0.00150 24 3PZ 0.00079 0.00356 -0.00230 -0.00119 -0.00042 25 4XX -0.00040 -0.00028 -0.00032 0.00047 -0.00015 26 4YY 0.00080 -0.00024 0.00035 0.00004 -0.00020 27 4ZZ -0.00027 0.00070 -0.00019 -0.00016 0.00040 28 4XY 0.00014 -0.00022 0.00018 -0.00026 -0.00013 29 4XZ 0.00011 -0.00021 -0.00015 0.00033 -0.00017 30 4YZ -0.00010 0.00042 -0.00015 -0.00007 0.00003 31 3 C 1S -0.00051 -0.00021 0.00116 -0.00028 -0.00062 32 2S 0.00068 0.00070 -0.00262 0.00101 0.00138 33 2PX 0.00142 -0.00012 -0.00676 0.00111 0.00333 34 2PY -0.00138 -0.00031 0.00364 -0.00075 -0.00199 35 2PZ -0.00081 -0.00067 0.00357 -0.00025 -0.00195 36 3S 0.00034 -0.00062 -0.00125 0.00048 0.00116 37 3PX -0.00039 0.00095 -0.00316 0.00087 0.00225 38 3PY -0.00028 0.00111 0.00051 0.00059 -0.00057 39 3PZ 0.00037 -0.00051 0.00197 -0.00053 -0.00039 40 4XX 0.00017 0.00006 0.00003 0.00002 0.00025 41 4YY 0.00002 -0.00015 0.00013 -0.00005 -0.00009 42 4ZZ -0.00009 0.00012 -0.00003 0.00006 -0.00023 43 4XY -0.00029 0.00020 0.00015 0.00004 -0.00011 44 4XZ -0.00024 0.00024 0.00021 -0.00004 0.00018 45 4YZ 0.00016 -0.00012 -0.00013 -0.00001 0.00001 46 4 C 1S -0.00698 0.00232 -0.00026 0.00002 0.00022 47 2S 0.01202 -0.00546 0.00029 -0.00011 -0.00033 48 2PX 0.00021 0.00119 0.01072 -0.00079 0.00077 49 2PY -0.00854 0.00754 0.00029 -0.00050 0.00025 50 2PZ 0.00017 -0.00049 0.00053 0.00010 0.01113 51 3S 0.01357 -0.00625 -0.00010 0.00032 -0.00083 52 3PX 0.00009 0.00023 0.00559 -0.00078 0.00028 53 3PY -0.00470 0.00315 0.00001 -0.00068 0.00016 54 3PZ -0.00016 0.00003 0.00002 0.00023 0.00512 55 4XX -0.00019 0.00023 0.00004 0.00002 0.00044 56 4YY -0.00004 -0.00017 -0.00008 0.00009 0.00002 57 4ZZ -0.00017 0.00026 0.00006 -0.00003 -0.00047 58 4XY 0.00008 -0.00006 0.00063 -0.00046 0.00013 59 4XZ 0.00009 -0.00003 0.00046 -0.00006 0.00013 60 4YZ -0.00002 0.00047 0.00013 -0.00013 0.00079 61 5 H 1S -0.00517 -0.00226 -0.00898 0.01120 -0.00515 62 2S -0.00369 -0.00259 -0.00767 0.00964 -0.00511 63 6 H 1S -0.00563 0.01394 -0.00071 -0.00148 0.01029 64 2S -0.00413 0.01340 0.00005 -0.00262 0.00953 65 7 H 1S 0.00231 0.00077 0.00647 -0.00138 0.00457 66 2S -0.00085 0.00269 0.00594 -0.00189 0.00482 67 8 H 1S 0.00194 -0.00061 0.00002 0.00002 -0.00770 68 2S -0.00138 0.00013 -0.00031 0.00046 -0.00741 69 9 C 1S 0.00024 -0.00203 0.00015 0.00083 -0.00031 70 2S -0.00105 0.00391 -0.00062 -0.00207 0.00095 71 2PX -0.00292 0.00441 0.00171 -0.00312 -0.00054 72 2PY 0.00141 -0.00315 0.00144 0.00239 -0.00026 73 2PZ 0.00268 -0.00713 0.00216 0.00599 -0.00111 74 3S -0.00237 0.00447 0.00060 -0.00222 0.00129 75 3PX -0.00187 0.00299 0.00108 -0.00148 -0.00022 76 3PY 0.00000 -0.00275 0.00120 0.00069 -0.00120 77 3PZ 0.00116 -0.00324 0.00008 0.00228 -0.00094 78 4XX 0.00006 -0.00020 -0.00002 0.00012 -0.00007 79 4YY 0.00028 -0.00005 0.00014 0.00016 -0.00002 80 4ZZ -0.00025 -0.00002 0.00003 -0.00025 -0.00001 81 4XY -0.00005 0.00017 -0.00009 0.00005 0.00011 82 4XZ 0.00005 0.00011 -0.00015 0.00024 0.00014 83 4YZ 0.00005 0.00025 0.00003 -0.00024 0.00000 84 10 H 1S 0.00008 -0.00170 0.00038 0.00152 -0.00020 85 2S -0.00024 -0.00298 0.00080 0.00162 -0.00079 86 11 C 1S -0.00020 -0.00017 -0.00019 -0.00032 0.00006 87 2S 0.00033 0.00013 0.00074 0.00063 -0.00051 88 2PX -0.00226 0.00469 -0.00082 -0.00076 0.00168 89 2PY -0.00138 0.00068 -0.00070 -0.00110 -0.00083 90 2PZ 0.00033 -0.00048 -0.00053 -0.00009 0.00078 91 3S 0.00101 0.00167 -0.00049 0.00175 -0.00086 92 3PX -0.00162 0.00354 -0.00043 -0.00033 0.00118 93 3PY -0.00134 -0.00048 0.00024 -0.00060 -0.00114 94 3PZ 0.00040 -0.00093 0.00069 -0.00038 0.00074 95 4XX 0.00003 -0.00008 0.00000 0.00001 0.00004 96 4YY -0.00007 0.00007 0.00005 -0.00007 -0.00003 97 4ZZ -0.00003 0.00003 -0.00017 0.00001 0.00005 98 4XY 0.00010 -0.00016 -0.00012 0.00014 0.00005 99 4XZ -0.00005 0.00005 0.00017 -0.00001 -0.00010 100 4YZ -0.00010 0.00026 -0.00019 -0.00022 0.00011 101 12 H 1S -0.00036 0.00065 -0.00086 -0.00063 0.00028 102 2S -0.00067 0.00171 -0.00174 -0.00107 0.00103 103 13 H 1S -0.00010 -0.00064 0.00157 -0.00025 -0.00094 104 2S 0.00041 -0.00177 0.00217 -0.00086 -0.00132 105 14 H 1S 0.00621 -0.00137 0.00485 -0.00014 -0.00258 106 2S 0.00669 -0.00148 0.00269 0.00126 -0.00158 107 15 C 1S -0.00002 -0.00038 -0.00019 -0.00015 -0.00001 108 2S 0.00006 0.00094 0.00070 0.00009 -0.00002 109 2PX -0.00077 0.00083 0.00041 0.00071 0.00050 110 2PY -0.00139 0.00047 0.00073 -0.00075 0.00145 111 2PZ 0.00014 0.00092 0.00040 -0.00027 0.00021 112 3S 0.00041 0.00238 0.00173 0.00082 0.00178 113 3PX -0.00030 0.00084 -0.00045 0.00033 0.00023 114 3PY -0.00120 0.00047 0.00063 -0.00080 0.00114 115 3PZ -0.00040 0.00088 0.00037 0.00025 0.00056 116 4XX 0.00005 0.00003 -0.00032 -0.00003 0.00015 117 4YY -0.00002 -0.00003 0.00007 0.00005 -0.00008 118 4ZZ -0.00006 -0.00002 0.00014 -0.00001 -0.00005 119 4XY 0.00005 0.00012 0.00012 -0.00007 -0.00004 120 4XZ -0.00001 0.00002 0.00007 0.00003 0.00002 121 4YZ 0.00007 0.00008 0.00009 -0.00006 -0.00006 122 16 H 1S -0.00057 -0.00026 0.00030 0.00019 0.00012 123 2S -0.00072 -0.00075 -0.00005 0.00049 -0.00036 124 17 C 1S 0.00019 0.00035 0.00048 -0.00108 0.00008 125 2S -0.00072 -0.00120 -0.00118 0.00272 -0.00021 126 2PX -0.00296 -0.00395 -0.00091 0.00312 0.00053 127 2PY 0.00079 0.00095 0.00056 -0.00129 -0.00099 128 2PZ -0.00115 -0.00194 -0.00089 0.00101 0.00114 129 3S -0.00158 -0.00187 -0.00194 0.00383 -0.00237 130 3PX -0.00155 -0.00103 0.00006 0.00115 0.00022 131 3PY 0.00008 0.00094 0.00083 -0.00151 -0.00001 132 3PZ -0.00080 -0.00017 -0.00075 0.00080 0.00010 133 4XX -0.00014 -0.00015 0.00031 -0.00041 0.00002 134 4YY 0.00023 -0.00001 0.00007 0.00009 -0.00010 135 4ZZ 0.00000 0.00025 -0.00017 0.00002 0.00003 136 4XY -0.00006 0.00014 -0.00007 -0.00014 0.00004 137 4XZ -0.00017 -0.00021 -0.00009 0.00010 0.00001 138 4YZ -0.00010 0.00007 -0.00006 0.00000 0.00003 139 18 H 1S -0.00004 0.00114 -0.00050 0.00063 -0.00027 140 2S -0.00012 0.00273 -0.00045 -0.00063 0.00044 141 19 C 1S -0.00001 -0.00008 -0.00004 -0.00011 -0.00006 142 2S -0.00019 0.00018 0.00004 0.00014 0.00024 143 2PX -0.00028 -0.00014 0.00000 0.00044 0.00022 144 2PY -0.00036 0.00001 0.00055 -0.00072 0.00002 145 2PZ -0.00014 0.00028 0.00003 -0.00041 -0.00003 146 3S -0.00025 0.00023 0.00004 0.00029 0.00035 147 3PX 0.00020 -0.00058 -0.00002 0.00026 0.00001 148 3PY -0.00006 0.00003 0.00053 -0.00043 -0.00004 149 3PZ -0.00013 0.00070 0.00007 -0.00056 -0.00008 150 4XX 0.00009 0.00008 -0.00001 -0.00012 -0.00002 151 4YY -0.00005 -0.00005 0.00000 0.00009 -0.00004 152 4ZZ -0.00002 -0.00003 -0.00001 0.00002 0.00005 153 4XY -0.00004 -0.00007 -0.00008 0.00005 0.00002 154 4XZ -0.00002 -0.00002 0.00000 0.00001 -0.00002 155 4YZ 0.00000 -0.00002 -0.00006 0.00008 0.00004 156 20 H 1S -0.00013 -0.00006 -0.00001 0.00001 0.00019 157 2S 0.00010 -0.00102 -0.00011 0.00046 0.00016 158 21 H 1S 0.00030 0.00025 0.00001 -0.00044 -0.00010 159 2S 0.00059 0.00008 0.00000 -0.00068 -0.00028 160 22 O 1S 0.00019 0.00002 -0.00027 0.00029 0.00006 161 2S -0.00018 0.00018 0.00052 -0.00057 -0.00025 162 2PX 0.00100 0.00218 0.00127 -0.00288 -0.00027 163 2PY 0.00080 0.00084 0.00000 0.00018 0.00059 164 2PZ 0.00021 0.00072 0.00065 -0.00067 -0.00103 165 3S -0.00095 0.00030 0.00170 -0.00187 0.00032 166 3PX 0.00054 0.00148 0.00115 -0.00220 0.00010 167 3PY 0.00042 0.00065 0.00008 -0.00003 0.00048 168 3PZ 0.00044 0.00068 0.00052 -0.00064 -0.00096 169 4XX 0.00001 -0.00002 -0.00009 0.00011 -0.00001 170 4YY 0.00007 0.00002 0.00001 0.00002 -0.00002 171 4ZZ 0.00001 0.00001 -0.00002 0.00002 -0.00006 172 4XY 0.00006 0.00011 0.00005 -0.00012 -0.00002 173 4XZ 0.00001 -0.00004 -0.00001 0.00001 0.00001 174 4YZ -0.00003 0.00002 0.00001 -0.00001 -0.00002 175 23 O 1S -0.00001 0.00003 0.00028 -0.00003 0.00001 176 2S -0.00003 -0.00001 -0.00068 0.00011 0.00014 177 2PX 0.00035 0.00025 -0.00141 -0.00041 0.00055 178 2PY 0.00029 0.00033 0.00006 0.00037 -0.00026 179 2PZ -0.00029 0.00027 -0.00025 0.00031 -0.00011 180 3S 0.00015 -0.00008 -0.00191 0.00013 -0.00074 181 3PX 0.00027 -0.00009 -0.00129 -0.00025 0.00011 182 3PY 0.00036 0.00004 0.00009 0.00047 -0.00020 183 3PZ -0.00012 0.00014 -0.00016 0.00020 -0.00005 184 4XX -0.00002 0.00005 0.00006 -0.00002 0.00004 185 4YY -0.00003 0.00002 0.00002 0.00000 0.00007 186 4ZZ -0.00005 -0.00003 0.00002 0.00005 0.00006 187 4XY -0.00005 0.00000 0.00006 0.00002 0.00001 188 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00001 189 4YZ 0.00004 -0.00001 0.00002 -0.00002 -0.00002 16 17 18 19 20 16 2 C 1S 2.05297 17 2S -0.05118 0.30955 18 2PX 0.00238 0.00076 0.38625 19 2PY 0.00475 -0.00177 -0.00001 0.41092 20 2PZ 0.00030 -0.00056 0.00078 0.00039 0.38916 21 3S -0.21887 0.29790 -0.05696 0.00546 -0.00351 22 3PX -0.00066 0.00659 0.16301 -0.00385 0.00234 23 3PY -0.01886 0.00322 -0.02454 0.16094 0.00190 24 3PZ 0.00487 -0.00839 0.01704 0.00080 0.16833 25 4XX -0.01365 -0.00740 0.00171 0.00844 -0.01130 26 4YY -0.01744 0.00096 0.00022 -0.02305 0.00108 27 4ZZ -0.01388 -0.00649 -0.00155 0.01059 0.01052 28 4XY 0.00005 0.00024 0.01046 -0.00093 0.00017 29 4XZ -0.00004 0.00002 -0.01228 0.00012 -0.00316 30 4YZ 0.00007 -0.00029 -0.00017 0.00149 0.01234 31 3 C 1S -0.00523 0.00619 0.00094 0.00897 0.00104 32 2S 0.00619 -0.02383 -0.00470 -0.02923 0.00147 33 2PX 0.00094 -0.00470 -0.04535 -0.00147 0.00297 34 2PY -0.00897 0.02923 0.00147 0.02700 0.00130 35 2PZ 0.00104 0.00147 0.00297 -0.00131 -0.05069 36 3S 0.02966 -0.01989 0.01084 -0.01591 -0.02501 37 3PX -0.00006 -0.00223 -0.03744 0.00197 -0.00318 38 3PY -0.01124 0.00176 -0.00914 -0.02136 0.02096 39 3PZ 0.00209 -0.00235 0.00759 -0.00664 -0.02646 40 4XX -0.00030 -0.00066 0.00058 -0.00165 0.00160 41 4YY -0.00116 0.00100 -0.00011 0.00186 0.00013 42 4ZZ -0.00040 -0.00056 -0.00052 -0.00159 -0.00100 43 4XY 0.00007 0.00001 0.00155 0.00003 0.00008 44 4XZ -0.00005 0.00015 -0.00088 0.00006 0.00014 45 4YZ -0.00022 0.00030 -0.00006 0.00012 0.00224 46 4 C 1S -0.00208 0.00510 0.00380 0.00993 -0.00364 47 2S 0.00475 -0.00992 -0.01258 -0.01840 0.00986 48 2PX -0.00401 0.01731 0.01258 0.00997 -0.01239 49 2PY -0.00800 0.02441 0.03269 0.03556 -0.01393 50 2PZ 0.00169 -0.00839 -0.00628 -0.00431 0.00485 51 3S -0.00137 -0.02016 -0.00387 -0.08173 0.02190 52 3PX -0.00048 0.01138 0.00993 0.00977 -0.01516 53 3PY -0.00412 0.01726 0.03073 0.04888 -0.00991 54 3PZ 0.00033 -0.00500 -0.00705 -0.00334 -0.00246 55 4XX 0.00000 -0.00050 -0.00030 -0.00043 0.00099 56 4YY -0.00051 0.00068 0.00142 0.00138 -0.00081 57 4ZZ -0.00021 0.00070 -0.00012 0.00031 -0.00067 58 4XY -0.00116 0.00262 0.00676 0.00364 -0.00357 59 4XZ -0.00028 0.00101 0.00111 0.00075 -0.00025 60 4YZ 0.00062 -0.00138 -0.00333 -0.00199 0.00195 61 5 H 1S 0.00744 -0.02038 -0.03405 0.00018 -0.00134 62 2S 0.00946 -0.02187 -0.06976 0.00050 -0.00933 63 6 H 1S 0.00735 -0.01926 -0.01976 -0.00083 0.02936 64 2S 0.01074 -0.02313 -0.03345 -0.00314 0.06888 65 7 H 1S -0.00283 0.01032 0.01719 0.00854 -0.00581 66 2S -0.00450 0.01231 0.02112 0.01771 -0.00481 67 8 H 1S -0.00231 0.00988 0.01297 0.00803 -0.01077 68 2S -0.00336 0.01151 0.01381 0.01768 -0.02343 69 9 C 1S 0.01229 -0.02036 0.00416 -0.02831 -0.06377 70 2S -0.02407 0.03891 -0.01098 0.05616 0.13463 71 2PX -0.00378 0.00988 0.05068 0.00804 0.02184 72 2PY 0.02725 -0.05966 0.01068 -0.05421 -0.13969 73 2PZ 0.05737 -0.11571 0.02137 -0.11415 -0.25792 74 3S 0.01870 0.00331 0.00873 0.08895 0.09974 75 3PX -0.00074 0.00413 0.01045 0.00433 0.00440 76 3PY 0.00696 -0.01141 0.01082 0.00250 -0.08256 77 3PZ -0.00129 -0.02310 -0.00260 -0.04014 -0.08394 78 4XX 0.00131 -0.00272 0.00158 -0.00211 -0.00499 79 4YY 0.00115 -0.00281 0.00005 -0.01111 -0.00411 80 4ZZ -0.00453 0.00878 -0.00158 0.00902 0.00143 81 4XY 0.00035 -0.00061 -0.00480 0.00008 -0.00098 82 4XZ 0.00042 -0.00098 -0.00985 -0.00098 -0.00112 83 4YZ -0.00436 0.00804 -0.00103 -0.00343 0.01047 84 10 H 1S 0.01137 -0.02453 0.00242 -0.00039 -0.05276 85 2S 0.01490 -0.02506 0.00709 0.00444 -0.09692 86 11 C 1S -0.00335 0.00821 -0.00071 0.01189 0.01099 87 2S 0.00731 -0.01878 0.00265 -0.02706 -0.03236 88 2PX 0.00058 -0.00116 -0.03771 -0.00133 -0.00225 89 2PY -0.01074 0.03094 -0.00341 0.03501 0.03581 90 2PZ -0.00478 0.01414 -0.00283 0.00691 0.01999 91 3S -0.00468 -0.01664 -0.01563 -0.08364 0.00758 92 3PX 0.00000 -0.00113 -0.03620 -0.00156 0.00103 93 3PY -0.00303 0.01537 0.00173 0.04550 -0.00931 94 3PZ 0.00516 0.00490 0.00507 0.00341 -0.01937 95 4XX -0.00011 0.00022 0.00016 -0.00009 -0.00078 96 4YY -0.00071 0.00137 -0.00019 0.00299 0.00315 97 4ZZ -0.00013 0.00003 -0.00039 0.00028 0.00087 98 4XY 0.00012 -0.00037 -0.00209 -0.00039 -0.00088 99 4XZ 0.00000 0.00016 0.00025 0.00004 -0.00015 100 4YZ -0.00189 0.00402 -0.00088 0.00573 0.01074 101 12 H 1S -0.00729 0.01717 -0.00256 0.01850 0.03755 102 2S -0.01089 0.02137 -0.00652 0.03312 0.07437 103 13 H 1S -0.00268 0.00904 0.00036 0.00793 -0.00113 104 2S -0.00344 0.01539 0.00442 0.02232 -0.00649 105 14 H 1S -0.05610 0.10573 -0.00381 -0.27019 0.00797 106 2S -0.01339 0.02466 -0.00305 -0.23867 0.01237 107 15 C 1S -0.00250 0.00622 -0.00612 0.01006 -0.00477 108 2S 0.00628 -0.01170 0.01984 -0.02015 0.01593 109 2PX 0.00187 -0.00964 0.00129 -0.00681 0.00901 110 2PY -0.01030 0.02767 -0.03219 0.03819 -0.02183 111 2PZ 0.00355 -0.00990 0.01439 -0.00655 0.01083 112 3S -0.00174 -0.02672 0.00697 -0.07810 0.01066 113 3PX -0.00055 -0.00417 -0.00647 -0.00447 0.01639 114 3PY -0.00496 0.01896 -0.01885 0.04585 -0.01155 115 3PZ -0.00095 -0.00724 -0.00463 -0.00155 -0.00861 116 4XX -0.00035 0.00000 -0.00131 0.00027 0.00019 117 4YY -0.00040 0.00047 -0.00088 0.00094 -0.00086 118 4ZZ -0.00010 0.00047 0.00064 0.00004 -0.00044 119 4XY 0.00084 -0.00169 0.00454 -0.00347 0.00377 120 4XZ 0.00021 -0.00101 0.00080 -0.00078 0.00062 121 4YZ 0.00104 -0.00194 0.00509 -0.00279 0.00362 122 16 H 1S -0.00363 0.01061 -0.01619 0.00948 -0.01529 123 2S -0.00518 0.01287 -0.02587 0.02039 -0.03080 124 17 C 1S 0.01034 -0.02019 0.05102 -0.02225 0.03379 125 2S -0.02091 0.03153 -0.10880 0.04322 -0.07556 126 2PX -0.04312 0.08555 -0.16262 0.08517 -0.13859 127 2PY 0.02028 -0.04300 0.09856 -0.02739 0.06575 128 2PZ -0.03938 0.07801 -0.15880 0.06286 -0.10316 129 3S 0.01726 0.01479 -0.09957 0.06823 -0.05989 130 3PX 0.00098 0.00951 -0.04120 0.03502 -0.06692 131 3PY 0.00529 -0.00735 0.04556 0.00668 0.03587 132 3PZ -0.00304 0.02310 -0.05848 0.02436 -0.02838 133 4XX -0.00311 0.00578 0.00544 0.00456 -0.00856 134 4YY 0.00109 -0.00316 0.00365 -0.01024 0.00272 135 4ZZ 0.00005 -0.00069 -0.00088 0.00132 0.01047 136 4XY 0.00292 -0.00531 0.00550 0.00446 0.00517 137 4XZ -0.00504 0.00918 -0.01096 0.00563 -0.00310 138 4YZ 0.00195 -0.00344 0.00371 0.00386 0.00154 139 18 H 1S 0.01149 -0.02385 0.02467 -0.00271 0.03760 140 2S 0.01621 -0.02898 0.05029 -0.00352 0.08202 141 19 C 1S 0.00086 -0.00202 0.00411 -0.00060 0.00266 142 2S -0.00191 0.00647 -0.01134 0.00287 -0.00663 143 2PX -0.00265 0.00743 -0.01068 0.00200 -0.00826 144 2PY 0.00103 -0.00388 0.01143 0.00476 0.00143 145 2PZ 0.00193 -0.00556 0.01078 -0.00265 0.00410 146 3S -0.00422 0.00732 -0.02372 0.00625 -0.00804 147 3PX -0.00083 0.00055 0.00008 0.00012 -0.00359 148 3PY -0.00030 0.00081 0.00835 0.00056 -0.00189 149 3PZ 0.00340 -0.00686 0.01659 -0.00450 0.00852 150 4XX 0.00085 -0.00122 0.00300 -0.00059 0.00151 151 4YY 0.00028 -0.00034 -0.00005 -0.00025 0.00054 152 4ZZ -0.00083 0.00117 -0.00252 0.00088 -0.00122 153 4XY -0.00055 0.00094 -0.00273 0.00085 -0.00087 154 4XZ 0.00013 -0.00019 -0.00005 0.00032 0.00040 155 4YZ -0.00077 0.00136 -0.00282 0.00041 -0.00145 156 20 H 1S -0.00254 0.00342 -0.00692 0.00233 -0.00548 157 2S -0.00545 0.00713 -0.01370 0.00492 -0.01259 158 21 H 1S 0.00303 -0.00476 0.01069 -0.00195 0.00571 159 2S 0.00611 -0.01070 0.02739 -0.00593 0.01110 160 22 O 1S -0.00205 0.00602 -0.01202 -0.00124 0.00028 161 2S 0.00420 -0.01145 0.02594 0.00301 0.00136 162 2PX 0.01804 -0.03191 0.07268 -0.01158 0.02060 163 2PY -0.00523 0.01365 -0.01464 -0.00471 -0.01141 164 2PZ 0.01901 -0.02584 0.05310 -0.02004 0.02747 165 3S 0.00708 -0.02334 0.06710 0.00721 -0.01491 166 3PX 0.01311 -0.02569 0.06122 -0.00699 0.01023 167 3PY -0.00434 0.01001 -0.00949 -0.00341 -0.01400 168 3PZ 0.01698 -0.02530 0.05092 -0.02166 0.03115 169 4XX -0.00084 0.00124 -0.00594 0.00156 -0.00204 170 4YY -0.00072 0.00153 -0.00080 -0.00137 0.00008 171 4ZZ 0.00016 0.00001 0.00103 -0.00039 0.00313 172 4XY 0.00075 -0.00170 0.00393 -0.00080 0.00118 173 4XZ -0.00013 0.00075 -0.00173 0.00026 -0.00051 174 4YZ 0.00045 -0.00054 0.00091 0.00039 -0.00001 175 23 O 1S -0.00016 -0.00071 0.00098 -0.00072 -0.00069 176 2S -0.00049 0.00228 -0.00687 0.00349 -0.00195 177 2PX -0.00165 0.00971 -0.01378 0.00914 -0.00702 178 2PY 0.00136 -0.00487 0.00630 -0.00940 0.00642 179 2PZ 0.00266 -0.00142 0.00298 -0.00715 0.00666 180 3S 0.00403 -0.00189 0.00510 0.00181 0.01903 181 3PX -0.00110 0.00853 -0.01015 0.00905 -0.00175 182 3PY 0.00046 -0.00378 0.00140 -0.00973 0.00321 183 3PZ 0.00198 0.00010 0.00239 -0.00600 0.00467 184 4XX 0.00011 0.00000 -0.00017 0.00052 -0.00019 185 4YY -0.00027 0.00031 -0.00129 0.00041 -0.00125 186 4ZZ -0.00046 0.00049 -0.00228 0.00096 -0.00163 187 4XY -0.00033 0.00035 -0.00093 0.00085 -0.00068 188 4XZ 0.00010 -0.00016 0.00048 -0.00032 0.00039 189 4YZ 0.00007 -0.00037 0.00079 -0.00052 0.00038 21 22 23 24 25 21 3S 0.38163 22 3PX -0.02089 0.07566 23 3PY 0.04078 -0.01388 0.08385 24 3PZ -0.02362 0.00693 -0.00413 0.08323 25 4XX -0.00773 0.00058 0.00235 -0.00394 0.00139 26 4YY 0.00363 0.00034 -0.00801 0.00032 -0.00064 27 4ZZ -0.00659 -0.00080 0.00342 0.00408 0.00000 28 4XY -0.00135 0.00371 -0.00126 0.00039 -0.00001 29 4XZ 0.00105 -0.00456 0.00029 -0.00183 0.00003 30 4YZ -0.00032 0.00009 0.00068 0.00427 -0.00031 31 3 C 1S 0.02966 -0.00006 0.01124 0.00209 -0.00030 32 2S -0.01989 -0.00223 -0.00176 -0.00235 -0.00066 33 2PX 0.01084 -0.03744 0.00914 0.00759 0.00058 34 2PY 0.01591 -0.00197 -0.02136 0.00664 0.00165 35 2PZ -0.02501 -0.00318 -0.02096 -0.02646 0.00160 36 3S -0.01427 0.00724 0.01069 -0.02036 -0.00109 37 3PX 0.00724 -0.02424 0.00699 0.00002 0.00057 38 3PY -0.01069 -0.00699 -0.02588 0.01432 0.00059 39 3PZ -0.02036 0.00002 -0.01432 -0.00844 0.00039 40 4XX -0.00109 0.00057 -0.00059 0.00039 0.00002 41 4YY 0.00023 -0.00028 -0.00030 0.00044 -0.00003 42 4ZZ -0.00088 -0.00027 -0.00126 -0.00033 0.00010 43 4XY -0.00064 0.00180 0.00009 0.00008 0.00000 44 4XZ 0.00030 -0.00028 -0.00011 -0.00056 -0.00011 45 4YZ 0.00117 -0.00001 0.00061 0.00222 -0.00008 46 4 C 1S 0.00215 0.00361 0.00467 -0.00247 0.00031 47 2S -0.00462 -0.00893 -0.00866 0.00545 -0.00088 48 2PX -0.00698 0.01632 -0.02353 -0.02002 0.00064 49 2PY 0.01415 0.03079 0.00995 -0.01501 0.00266 50 2PZ 0.00279 -0.01835 0.01284 -0.00662 -0.00052 51 3S -0.01653 -0.00422 -0.03344 0.01540 -0.00192 52 3PX 0.00021 0.01006 -0.00717 -0.01573 0.00007 53 3PY 0.00898 0.01985 0.01569 -0.00621 0.00218 54 3PZ -0.00041 -0.01094 0.00328 -0.00546 0.00002 55 4XX 0.00008 0.00017 0.00083 -0.00019 -0.00006 56 4YY 0.00034 -0.00039 0.00028 0.00037 0.00017 57 4ZZ -0.00062 0.00095 -0.00111 -0.00051 0.00006 58 4XY 0.00125 0.00316 0.00051 -0.00197 -0.00003 59 4XZ 0.00048 0.00087 -0.00059 -0.00053 0.00002 60 4YZ -0.00116 -0.00225 -0.00057 0.00039 -0.00025 61 5 H 1S -0.01805 -0.01388 0.00932 0.00458 0.00817 62 2S -0.00923 -0.02561 0.01128 -0.00259 0.00582 63 6 H 1S -0.02989 -0.01757 0.00079 0.00919 -0.00127 64 2S -0.03484 -0.01871 -0.00308 0.02391 -0.00358 65 7 H 1S 0.00051 0.01078 -0.00696 -0.01444 0.00005 66 2S 0.00478 0.01281 -0.00008 -0.01264 -0.00027 67 8 H 1S 0.00016 0.01801 -0.00885 -0.00145 0.00123 68 2S -0.00033 0.01657 -0.00549 -0.00854 0.00209 69 9 C 1S -0.00868 0.00087 -0.01255 -0.01475 0.00259 70 2S 0.02427 -0.00265 0.02657 0.03742 -0.00590 71 2PX -0.00419 0.02264 -0.00595 0.00832 -0.00235 72 2PY -0.04292 0.00576 -0.01443 -0.07192 0.00249 73 2PZ -0.13379 0.00617 -0.05291 -0.10685 0.00807 74 3S -0.04647 0.00545 0.01531 0.02864 -0.00216 75 3PX 0.00150 0.00629 -0.00219 -0.00123 -0.00155 76 3PY -0.00990 0.00501 -0.00258 -0.03676 0.00284 77 3PZ -0.01124 -0.00244 -0.00838 -0.03587 0.00205 78 4XX -0.00202 0.00059 -0.00106 -0.00105 0.00032 79 4YY -0.00213 0.00013 -0.00403 -0.00219 -0.00016 80 4ZZ 0.00877 -0.00058 0.00360 0.00065 0.00000 81 4XY -0.00024 -0.00230 0.00008 -0.00076 -0.00005 82 4XZ 0.00029 -0.00403 0.00012 -0.00079 0.00002 83 4YZ 0.00975 -0.00019 -0.00112 0.00523 -0.00049 84 10 H 1S -0.04594 -0.00038 -0.00462 -0.02596 0.00200 85 2S -0.04296 0.00163 -0.00435 -0.04190 0.00392 86 11 C 1S 0.00712 -0.00114 0.00464 0.00858 0.00025 87 2S -0.01490 0.00124 -0.01049 -0.01978 -0.00036 88 2PX -0.00085 -0.02063 -0.00228 -0.00590 -0.00191 89 2PY 0.03005 -0.00424 0.00241 0.03801 0.00170 90 2PZ 0.03444 -0.00109 0.00094 0.02768 0.00049 91 3S -0.00388 -0.00674 -0.03037 -0.00114 -0.00166 92 3PX -0.00049 -0.01733 -0.00165 -0.00319 -0.00139 93 3PY 0.01127 -0.00009 0.00935 0.00211 0.00197 94 3PZ 0.00999 0.00272 0.00173 -0.00236 0.00018 95 4XX 0.00004 -0.00001 -0.00011 -0.00004 0.00009 96 4YY 0.00083 -0.00009 0.00075 0.00083 -0.00010 97 4ZZ 0.00077 -0.00014 0.00069 0.00120 0.00005 98 4XY 0.00034 -0.00104 0.00035 -0.00036 0.00010 99 4XZ -0.00039 0.00080 -0.00026 -0.00024 -0.00002 100 4YZ 0.00614 -0.00024 0.00302 0.00537 -0.00027 101 12 H 1S 0.03201 -0.00138 0.00565 0.03140 -0.00001 102 2S 0.03730 -0.00281 0.01546 0.04551 -0.00094 103 13 H 1S 0.00200 -0.00186 -0.01244 0.00269 0.00041 104 2S 0.01366 0.00049 -0.00314 0.00151 -0.00005 105 14 H 1S 0.10675 0.00279 -0.10034 0.00006 -0.00876 106 2S 0.03118 -0.00027 -0.08286 0.00576 -0.00718 107 15 C 1S 0.00383 -0.00357 0.00294 -0.00441 0.00034 108 2S -0.01436 0.01256 -0.00888 0.01076 -0.00111 109 2PX 0.00660 0.00843 0.01296 0.00840 -0.00184 110 2PY 0.04190 -0.02393 0.00742 -0.03643 0.00230 111 2PZ -0.02426 0.02972 0.00984 0.00370 -0.00140 112 3S -0.02303 -0.00095 -0.02350 0.01098 -0.00178 113 3PX -0.00144 -0.00186 0.00104 0.01187 -0.00108 114 3PY 0.02437 -0.00760 0.01133 -0.01694 0.00152 115 3PZ -0.01659 0.00756 0.00102 -0.00451 0.00056 116 4XX 0.00089 -0.00084 0.00172 -0.00109 -0.00006 117 4YY -0.00042 0.00060 -0.00009 0.00108 0.00008 118 4ZZ -0.00028 -0.00089 -0.00157 -0.00061 0.00011 119 4XY -0.00157 0.00213 -0.00172 0.00150 -0.00003 120 4XZ 0.00102 0.00085 0.00160 0.00001 -0.00011 121 4YZ -0.00442 0.00298 -0.00184 0.00210 -0.00022 122 16 H 1S 0.02058 -0.02136 -0.00660 -0.01121 0.00149 123 2S 0.01645 -0.02336 -0.00466 -0.01834 0.00267 124 17 C 1S 0.00722 0.00517 -0.00227 0.00957 -0.00282 125 2S 0.00649 -0.02651 0.01025 -0.02422 0.00505 126 2PX 0.09030 -0.07396 0.04094 -0.06001 -0.00149 127 2PY -0.03955 0.04870 -0.00594 0.05114 -0.00409 128 2PZ 0.12330 -0.06912 0.04311 -0.05109 0.00592 129 3S -0.02614 -0.01525 0.00654 -0.01313 0.00521 130 3PX -0.01980 -0.01764 0.00154 -0.02179 0.00184 131 3PY -0.01062 0.02522 -0.00193 0.02447 -0.00153 132 3PZ 0.02769 -0.02297 0.01055 -0.01298 0.00250 133 4XX 0.01378 0.00202 0.00434 -0.00613 0.00042 134 4YY -0.00342 0.00114 -0.00336 0.00244 -0.00047 135 4ZZ -0.00772 -0.00040 -0.00260 0.00517 -0.00023 136 4XY -0.00463 0.00167 0.00310 0.00317 0.00021 137 4XZ 0.01624 -0.00480 0.00566 -0.00286 -0.00046 138 4YZ -0.00438 0.00279 0.00129 0.00031 -0.00006 139 18 H 1S -0.07634 0.01858 -0.02208 0.02020 -0.00088 140 2S -0.08584 0.02561 -0.02467 0.03976 -0.00201 141 19 C 1S -0.00328 0.00051 0.00090 0.00243 0.00008 142 2S 0.00331 -0.00122 -0.00509 -0.00880 -0.00012 143 2PX 0.01738 -0.00004 -0.00207 -0.01846 -0.00121 144 2PY 0.00733 -0.00218 0.01521 0.00280 0.00118 145 2PZ 0.00776 0.00723 0.01423 0.00342 -0.00006 146 3S 0.00846 -0.00673 -0.00217 -0.01096 -0.00046 147 3PX -0.00273 0.00091 -0.00492 -0.00543 -0.00012 148 3PY 0.01511 0.00321 0.00529 -0.00224 0.00068 149 3PZ -0.02199 0.00779 -0.00590 0.00923 0.00039 150 4XX -0.00742 0.00169 -0.00342 0.00198 0.00047 151 4YY -0.00288 -0.00088 -0.00090 0.00166 -0.00026 152 4ZZ 0.01019 -0.00060 0.00476 -0.00308 -0.00016 153 4XY 0.00404 -0.00186 0.00231 -0.00085 -0.00018 154 4XZ -0.00240 -0.00038 -0.00029 0.00146 0.00002 155 4YZ 0.00705 -0.00079 0.00137 -0.00192 -0.00016 156 20 H 1S 0.03485 0.00089 0.01877 -0.01100 -0.00060 157 2S 0.06597 -0.00319 0.03389 -0.01845 -0.00105 158 21 H 1S -0.03103 0.00356 -0.01264 0.01209 0.00164 159 2S -0.05419 0.00979 -0.02186 0.01957 0.00231 160 22 O 1S -0.00378 0.00261 -0.00936 -0.00346 -0.00109 161 2S 0.01227 -0.00377 0.02024 0.00587 0.00239 162 2PX -0.12310 0.04175 -0.04587 0.02453 0.01078 163 2PY 0.03910 0.02341 -0.02377 -0.03382 0.00115 164 2PZ -0.22632 0.01812 -0.09214 0.05856 0.00248 165 3S -0.00179 0.00133 0.02772 0.01014 0.00206 166 3PX -0.09796 0.03137 -0.03606 0.01689 0.00659 167 3PY 0.02837 0.01519 -0.01492 -0.02534 0.00123 168 3PZ -0.16973 0.01863 -0.06857 0.04801 0.00209 169 4XX -0.00132 -0.00214 -0.00021 -0.00035 0.00043 170 4YY 0.00402 0.00150 -0.00145 -0.00219 -0.00009 171 4ZZ -0.00054 0.00063 -0.00008 0.00110 -0.00023 172 4XY -0.00490 0.00293 -0.00213 0.00114 0.00041 173 4XZ -0.00134 -0.00097 -0.00097 0.00021 0.00004 174 4YZ -0.00755 0.00025 -0.00289 0.00134 0.00015 175 23 O 1S 0.00838 -0.00072 0.00181 -0.00194 0.00031 176 2S -0.01741 -0.00072 -0.00305 0.00090 -0.00062 177 2PX -0.00723 -0.00589 -0.01267 -0.00963 0.00122 178 2PY -0.00235 0.01384 -0.00674 0.01491 -0.00021 179 2PZ -0.02074 0.00116 -0.02090 0.01741 -0.00016 180 3S -0.03298 0.00455 -0.00421 0.02241 -0.00195 181 3PX 0.00281 -0.00532 -0.00565 -0.00421 0.00057 182 3PY 0.00105 0.00900 -0.00498 0.00873 -0.00024 183 3PZ -0.01593 -0.00058 -0.01749 0.01257 -0.00006 184 4XX -0.00141 0.00011 -0.00047 -0.00011 0.00010 185 4YY 0.00069 -0.00087 0.00017 -0.00178 0.00004 186 4ZZ 0.00256 -0.00144 0.00110 -0.00124 0.00007 187 4XY 0.00099 -0.00056 0.00063 -0.00033 0.00002 188 4XZ -0.00072 0.00063 -0.00032 0.00036 -0.00003 189 4YZ 0.00053 0.00035 0.00045 -0.00009 -0.00002 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00073 0.00140 28 4XY 0.00006 -0.00005 0.00063 29 4XZ -0.00002 0.00000 -0.00021 0.00119 30 4YZ -0.00004 0.00039 -0.00001 -0.00007 0.00074 31 3 C 1S -0.00116 -0.00040 -0.00007 -0.00005 0.00022 32 2S 0.00100 -0.00056 -0.00001 0.00015 -0.00030 33 2PX -0.00011 -0.00052 -0.00155 -0.00088 0.00006 34 2PY -0.00186 0.00159 0.00003 -0.00006 0.00012 35 2PZ 0.00013 -0.00100 -0.00008 0.00014 -0.00224 36 3S 0.00023 -0.00088 0.00064 0.00030 -0.00117 37 3PX -0.00028 -0.00027 -0.00180 -0.00028 0.00001 38 3PY 0.00030 0.00126 0.00009 0.00011 0.00061 39 3PZ 0.00044 -0.00033 -0.00008 -0.00056 -0.00222 40 4XX -0.00003 0.00010 0.00000 -0.00011 0.00008 41 4YY 0.00019 -0.00004 0.00000 0.00000 0.00002 42 4ZZ -0.00004 0.00002 0.00000 0.00010 -0.00002 43 4XY 0.00000 0.00000 -0.00028 -0.00011 0.00001 44 4XZ 0.00000 0.00010 0.00011 0.00051 0.00002 45 4YZ -0.00002 0.00002 0.00001 -0.00002 -0.00025 46 4 C 1S -0.00136 0.00047 -0.00097 0.00048 0.00055 47 2S 0.00282 -0.00094 0.00181 -0.00093 -0.00103 48 2PX -0.00088 0.00160 -0.00109 0.00175 0.00053 49 2PY -0.00679 0.00263 -0.00671 -0.00093 0.00351 50 2PZ 0.00027 -0.00057 0.00051 -0.00210 -0.00016 51 3S 0.00626 -0.00236 0.00183 -0.00275 -0.00115 52 3PX -0.00036 0.00045 -0.00039 0.00108 0.00016 53 3PY -0.00496 0.00167 -0.00285 -0.00183 0.00151 54 3PZ -0.00002 -0.00005 0.00035 -0.00065 0.00002 55 4XX -0.00011 0.00008 -0.00019 -0.00004 0.00009 56 4YY 0.00002 -0.00009 0.00029 -0.00024 -0.00016 57 4ZZ -0.00015 0.00012 -0.00020 0.00024 0.00012 58 4XY -0.00013 0.00003 0.00015 -0.00021 -0.00013 59 4XZ -0.00005 0.00006 -0.00004 -0.00004 0.00001 60 4YZ 0.00009 0.00023 -0.00011 -0.00018 0.00001 61 5 H 1S -0.00290 -0.00273 -0.00173 0.00225 0.00103 62 2S -0.00238 -0.00199 -0.00299 0.00496 0.00071 63 6 H 1S -0.00243 0.00610 -0.00183 -0.00525 0.00118 64 2S -0.00181 0.00713 -0.00214 -0.00229 0.00295 65 7 H 1S -0.00106 0.00119 -0.00108 -0.00091 0.00052 66 2S -0.00186 0.00181 -0.00111 -0.00046 0.00047 67 8 H 1S -0.00097 0.00017 -0.00096 0.00131 0.00041 68 2S -0.00193 0.00011 -0.00080 0.00263 0.00046 69 9 C 1S 0.00129 -0.00559 0.00031 0.00074 -0.00435 70 2S -0.00254 0.01021 -0.00068 -0.00146 0.00847 71 2PX 0.00010 0.00201 0.00436 0.01097 0.00104 72 2PY 0.00953 -0.00905 -0.00019 0.00103 0.00346 73 2PZ 0.00188 -0.00320 0.00097 0.00194 -0.01089 74 3S -0.00655 0.01144 0.00002 -0.00130 0.00687 75 3PX 0.00002 0.00145 0.00228 0.00853 0.00033 76 3PY 0.00189 -0.00424 0.00006 0.00050 -0.00048 77 3PZ 0.00169 -0.00203 0.00007 0.00120 -0.00366 78 4XX 0.00009 -0.00044 0.00006 0.00003 -0.00036 79 4YY 0.00077 -0.00040 0.00000 0.00002 0.00001 80 4ZZ -0.00073 0.00034 -0.00005 0.00002 -0.00025 81 4XY -0.00002 0.00010 0.00002 0.00065 -0.00003 82 4XZ 0.00006 -0.00004 -0.00033 0.00028 -0.00002 83 4YZ 0.00041 -0.00025 0.00001 0.00001 0.00034 84 10 H 1S -0.00433 0.00523 0.00011 -0.00020 -0.00403 85 2S -0.00413 0.00195 0.00022 0.00029 -0.00577 86 11 C 1S -0.00160 0.00067 0.00005 -0.00008 -0.00140 87 2S 0.00369 -0.00178 -0.00020 0.00014 0.00256 88 2PX 0.00030 0.00178 0.00188 0.01288 0.00024 89 2PY -0.00723 0.00179 0.00040 0.00008 -0.00703 90 2PZ -0.00172 0.00111 0.00038 0.00072 -0.00140 91 3S 0.00578 -0.00204 -0.00023 0.00070 0.00318 92 3PX 0.00014 0.00138 0.00101 0.00936 0.00020 93 3PY -0.00416 0.00081 0.00006 0.00025 -0.00238 94 3PZ -0.00015 -0.00051 0.00025 0.00049 -0.00148 95 4XX -0.00010 -0.00003 0.00002 -0.00002 -0.00021 96 4YY -0.00008 0.00029 -0.00002 -0.00004 0.00030 97 4ZZ -0.00023 -0.00001 0.00001 0.00002 -0.00031 98 4XY 0.00000 -0.00009 -0.00021 -0.00050 -0.00003 99 4XZ 0.00001 0.00002 -0.00004 0.00004 0.00001 100 4YZ -0.00021 0.00018 -0.00004 -0.00009 0.00036 101 12 H 1S -0.00245 0.00107 0.00012 -0.00016 -0.00112 102 2S -0.00337 0.00242 0.00003 -0.00038 -0.00012 103 13 H 1S 0.00016 0.00029 0.00009 0.00002 -0.00016 104 2S 0.00091 -0.00058 -0.00006 -0.00019 -0.00042 105 14 H 1S 0.01704 -0.00944 0.00061 -0.00007 -0.00085 106 2S 0.01602 -0.00789 0.00037 -0.00030 -0.00071 107 15 C 1S -0.00128 0.00037 0.00079 -0.00029 0.00067 108 2S 0.00284 -0.00066 -0.00115 0.00057 -0.00116 109 2PX 0.00107 -0.00018 -0.00101 0.00177 -0.00065 110 2PY -0.00724 0.00295 0.00562 0.00127 0.00439 111 2PZ 0.00069 -0.00011 -0.00035 0.00167 -0.00021 112 3S 0.00588 -0.00193 -0.00181 0.00075 -0.00172 113 3PX 0.00027 0.00063 -0.00032 0.00109 -0.00003 114 3PY -0.00453 0.00191 0.00186 0.00136 0.00166 115 3PZ -0.00017 -0.00004 -0.00080 0.00080 -0.00021 116 4XX -0.00023 0.00010 0.00025 0.00005 0.00015 117 4YY 0.00014 -0.00006 -0.00032 0.00024 -0.00026 118 4ZZ -0.00015 0.00008 0.00018 -0.00022 0.00015 119 4XY 0.00017 0.00002 0.00012 -0.00015 0.00014 120 4XZ 0.00010 -0.00010 -0.00010 0.00002 -0.00006 121 4YZ 0.00012 0.00022 0.00017 -0.00002 0.00008 122 16 H 1S -0.00129 0.00013 0.00073 -0.00056 0.00050 123 2S -0.00230 -0.00008 0.00032 -0.00103 0.00045 124 17 C 1S 0.00112 -0.00101 0.00252 -0.00477 0.00204 125 2S -0.00309 0.00065 -0.00544 0.00966 -0.00422 126 2PX -0.00423 -0.00039 -0.00469 0.00793 -0.00491 127 2PY 0.00802 -0.00275 -0.00387 -0.00615 -0.00285 128 2PZ -0.00140 -0.00879 -0.00612 0.00226 -0.00360 129 3S -0.00476 0.00134 -0.00547 0.01046 -0.00365 130 3PX -0.00287 0.00052 -0.00129 0.00336 -0.00267 131 3PY 0.00222 -0.00031 -0.00162 -0.00332 -0.00078 132 3PZ -0.00099 -0.00304 -0.00247 0.00080 -0.00067 133 4XX -0.00026 -0.00043 0.00029 -0.00033 -0.00014 134 4YY 0.00088 -0.00032 -0.00009 -0.00015 -0.00015 135 4ZZ -0.00036 0.00073 0.00020 0.00003 0.00051 136 4XY -0.00026 0.00017 0.00013 -0.00020 0.00015 137 4XZ -0.00013 -0.00005 -0.00037 0.00034 -0.00013 138 4YZ -0.00031 0.00046 0.00010 0.00009 0.00008 139 18 H 1S -0.00299 0.00693 0.00230 0.00340 0.00201 140 2S -0.00261 0.00697 0.00302 -0.00041 0.00394 141 19 C 1S 0.00023 -0.00026 -0.00018 -0.00031 -0.00021 142 2S -0.00069 0.00084 0.00064 0.00109 0.00045 143 2PX -0.00005 0.00146 0.00047 0.00074 0.00009 144 2PY -0.00060 -0.00066 0.00055 -0.00031 0.00016 145 2PZ 0.00068 -0.00042 -0.00012 0.00042 -0.00037 146 3S -0.00102 0.00111 0.00073 0.00218 0.00065 147 3PX -0.00022 0.00055 0.00039 -0.00090 0.00020 148 3PY 0.00017 -0.00076 0.00005 -0.00054 -0.00007 149 3PZ 0.00043 0.00003 0.00045 0.00046 0.00011 150 4XX -0.00009 -0.00011 0.00008 -0.00022 0.00010 151 4YY 0.00012 0.00009 -0.00008 -0.00002 -0.00008 152 4ZZ 0.00001 -0.00004 -0.00008 0.00014 -0.00002 153 4XY -0.00004 0.00006 -0.00001 0.00010 -0.00001 154 4XZ -0.00004 -0.00001 -0.00003 -0.00005 0.00000 155 4YZ 0.00010 0.00002 -0.00013 0.00003 -0.00005 156 20 H 1S 0.00020 -0.00008 -0.00020 0.00069 -0.00020 157 2S 0.00034 -0.00068 -0.00106 -0.00060 -0.00080 158 21 H 1S -0.00049 -0.00056 0.00035 -0.00076 0.00041 159 2S -0.00029 -0.00071 0.00059 -0.00225 0.00048 160 22 O 1S 0.00001 0.00020 -0.00006 0.00023 0.00018 161 2S 0.00008 -0.00037 0.00040 -0.00059 -0.00012 162 2PX -0.00266 -0.00224 0.00287 -0.00157 0.00169 163 2PY 0.00015 0.00008 -0.00027 0.00017 0.00042 164 2PZ -0.00041 0.00073 0.00197 -0.00150 0.00048 165 3S 0.00052 -0.00063 0.00097 -0.00232 -0.00182 166 3PX -0.00188 -0.00088 0.00246 -0.00164 0.00088 167 3PY -0.00015 -0.00013 0.00007 0.00052 0.00016 168 3PZ -0.00006 0.00058 0.00177 -0.00142 0.00073 169 4XX -0.00023 -0.00009 -0.00014 0.00035 0.00001 170 4YY 0.00013 -0.00003 0.00001 0.00004 0.00009 171 4ZZ -0.00002 0.00018 0.00009 -0.00003 0.00018 172 4XY 0.00005 -0.00016 -0.00003 -0.00013 -0.00004 173 4XZ 0.00001 -0.00015 -0.00006 -0.00012 -0.00001 174 4YZ -0.00013 0.00006 0.00011 0.00001 0.00004 175 23 O 1S 0.00003 -0.00013 -0.00011 -0.00005 0.00004 176 2S -0.00036 0.00035 0.00029 0.00030 -0.00001 177 2PX -0.00177 0.00147 0.00172 0.00026 0.00123 178 2PY 0.00199 -0.00150 -0.00201 -0.00083 -0.00109 179 2PZ 0.00112 0.00082 -0.00016 -0.00043 -0.00012 180 3S 0.00028 0.00067 0.00002 0.00046 -0.00050 181 3PX -0.00128 0.00107 0.00121 0.00018 0.00082 182 3PY 0.00178 -0.00125 -0.00172 -0.00086 -0.00087 183 3PZ 0.00082 0.00060 -0.00006 -0.00056 -0.00005 184 4XX -0.00008 0.00002 0.00005 0.00004 0.00007 185 4YY -0.00008 0.00006 0.00007 0.00010 0.00007 186 4ZZ -0.00007 -0.00002 -0.00006 -0.00002 0.00002 187 4XY -0.00012 0.00002 0.00003 0.00006 0.00003 188 4XZ 0.00002 0.00002 -0.00001 -0.00004 0.00000 189 4YZ 0.00006 -0.00008 -0.00004 -0.00005 -0.00003 31 32 33 34 35 31 3 C 1S 2.05297 32 2S -0.05118 0.30955 33 2PX 0.00238 0.00076 0.38625 34 2PY -0.00475 0.00177 0.00001 0.41092 35 2PZ 0.00030 -0.00056 0.00078 -0.00040 0.38916 36 3S -0.21887 0.29790 -0.05696 -0.00546 -0.00351 37 3PX -0.00066 0.00659 0.16301 0.00385 0.00234 38 3PY 0.01886 -0.00322 0.02454 0.16094 -0.00190 39 3PZ 0.00487 -0.00839 0.01704 -0.00080 0.16833 40 4XX -0.01365 -0.00740 0.00171 -0.00844 -0.01130 41 4YY -0.01744 0.00096 0.00022 0.02305 0.00108 42 4ZZ -0.01388 -0.00649 -0.00155 -0.01059 0.01052 43 4XY -0.00005 -0.00024 -0.01046 -0.00093 -0.00017 44 4XZ -0.00004 0.00002 -0.01228 -0.00012 -0.00316 45 4YZ -0.00007 0.00029 0.00017 0.00149 -0.01233 46 4 C 1S 0.00983 -0.01677 -0.05116 0.02174 0.02634 47 2S -0.01889 0.02710 0.09974 -0.03999 -0.05438 48 2PX 0.05075 -0.10780 -0.22422 0.08680 0.11780 49 2PY -0.01727 0.03804 0.09293 -0.02436 -0.04759 50 2PZ -0.02572 0.05398 0.12018 -0.04526 -0.05369 51 3S 0.01880 -0.00032 0.14167 -0.07643 -0.05984 52 3PX 0.00581 -0.02974 -0.12689 0.04044 0.05702 53 3PY -0.00392 0.00635 0.04895 0.00466 -0.02534 54 3PZ -0.00209 0.01231 0.06711 -0.01872 -0.02018 55 4XX -0.00361 0.00668 -0.00116 -0.00566 -0.00858 56 4YY 0.00090 -0.00250 -0.00352 0.00941 0.00180 57 4ZZ 0.00054 -0.00161 -0.00111 -0.00046 0.00937 58 4XY 0.00311 -0.00578 -0.00649 -0.00443 0.00418 59 4XZ 0.00335 -0.00682 -0.00818 0.00376 -0.00307 60 4YZ -0.00156 0.00283 0.00430 0.00246 -0.00068 61 5 H 1S -0.00283 0.01032 0.01719 -0.00854 -0.00581 62 2S -0.00450 0.01231 0.02112 -0.01771 -0.00481 63 6 H 1S -0.00231 0.00988 0.01297 -0.00803 -0.01077 64 2S -0.00336 0.01151 0.01381 -0.01768 -0.02343 65 7 H 1S 0.00744 -0.02038 -0.03405 -0.00018 -0.00134 66 2S 0.00946 -0.02187 -0.06976 -0.00050 -0.00933 67 8 H 1S 0.00735 -0.01926 -0.01976 0.00083 0.02936 68 2S 0.01074 -0.02313 -0.03345 0.00314 0.06888 69 9 C 1S -0.00335 0.00821 -0.00071 -0.01189 0.01099 70 2S 0.00731 -0.01878 0.00265 0.02706 -0.03236 71 2PX 0.00058 -0.00116 -0.03771 0.00133 -0.00225 72 2PY 0.01074 -0.03094 0.00341 0.03501 -0.03582 73 2PZ -0.00478 0.01414 -0.00283 -0.00691 0.01999 74 3S -0.00468 -0.01664 -0.01563 0.08365 0.00758 75 3PX 0.00000 -0.00113 -0.03620 0.00156 0.00103 76 3PY 0.00303 -0.01537 -0.00173 0.04550 0.00930 77 3PZ 0.00516 0.00490 0.00507 -0.00341 -0.01937 78 4XX -0.00011 0.00022 0.00016 0.00009 -0.00078 79 4YY -0.00071 0.00137 -0.00019 -0.00298 0.00315 80 4ZZ -0.00013 0.00003 -0.00039 -0.00028 0.00087 81 4XY -0.00012 0.00037 0.00209 -0.00039 0.00088 82 4XZ 0.00000 0.00016 0.00025 -0.00004 -0.00015 83 4YZ 0.00189 -0.00402 0.00088 0.00573 -0.01074 84 10 H 1S -0.00729 0.01717 -0.00256 -0.01850 0.03755 85 2S -0.01089 0.02137 -0.00652 -0.03312 0.07437 86 11 C 1S 0.01229 -0.02036 0.00416 0.02831 -0.06377 87 2S -0.02407 0.03891 -0.01098 -0.05616 0.13463 88 2PX -0.00378 0.00988 0.05068 -0.00804 0.02184 89 2PY -0.02725 0.05965 -0.01068 -0.05421 0.13969 90 2PZ 0.05737 -0.11572 0.02137 0.11414 -0.25793 91 3S 0.01870 0.00331 0.00873 -0.08895 0.09974 92 3PX -0.00074 0.00413 0.01045 -0.00433 0.00440 93 3PY -0.00696 0.01141 -0.01082 0.00251 0.08255 94 3PZ -0.00129 -0.02310 -0.00260 0.04013 -0.08394 95 4XX 0.00131 -0.00272 0.00158 0.00211 -0.00499 96 4YY 0.00115 -0.00281 0.00005 0.01111 -0.00411 97 4ZZ -0.00453 0.00878 -0.00158 -0.00902 0.00143 98 4XY -0.00035 0.00061 0.00480 0.00008 0.00098 99 4XZ 0.00042 -0.00098 -0.00985 0.00098 -0.00112 100 4YZ 0.00436 -0.00804 0.00103 -0.00343 -0.01047 101 12 H 1S 0.01137 -0.02453 0.00242 0.00039 -0.05276 102 2S 0.01490 -0.02506 0.00709 -0.00444 -0.09692 103 13 H 1S -0.05610 0.10573 -0.00381 0.27019 0.00796 104 2S -0.01339 0.02466 -0.00305 0.23867 0.01236 105 14 H 1S -0.00268 0.00904 0.00036 -0.00793 -0.00113 106 2S -0.00344 0.01539 0.00442 -0.02232 -0.00649 107 15 C 1S 0.01034 -0.02019 0.05102 0.02225 0.03379 108 2S -0.02091 0.03153 -0.10880 -0.04322 -0.07556 109 2PX -0.04312 0.08555 -0.16262 -0.08518 -0.13859 110 2PY -0.02028 0.04300 -0.09857 -0.02739 -0.06575 111 2PZ -0.03938 0.07801 -0.15879 -0.06286 -0.10316 112 3S 0.01726 0.01479 -0.09957 -0.06823 -0.05988 113 3PX 0.00098 0.00951 -0.04120 -0.03502 -0.06692 114 3PY -0.00529 0.00735 -0.04556 0.00668 -0.03587 115 3PZ -0.00304 0.02310 -0.05848 -0.02436 -0.02838 116 4XX -0.00311 0.00578 0.00544 -0.00456 -0.00856 117 4YY 0.00109 -0.00316 0.00365 0.01024 0.00272 118 4ZZ 0.00005 -0.00069 -0.00088 -0.00132 0.01047 119 4XY -0.00292 0.00531 -0.00550 0.00446 -0.00517 120 4XZ -0.00504 0.00918 -0.01096 -0.00563 -0.00310 121 4YZ -0.00195 0.00344 -0.00371 0.00386 -0.00154 122 16 H 1S 0.01149 -0.02385 0.02467 0.00271 0.03760 123 2S 0.01621 -0.02898 0.05029 0.00352 0.08202 124 17 C 1S -0.00250 0.00622 -0.00612 -0.01006 -0.00477 125 2S 0.00628 -0.01170 0.01984 0.02015 0.01593 126 2PX 0.00187 -0.00964 0.00129 0.00681 0.00901 127 2PY 0.01030 -0.02767 0.03219 0.03819 0.02183 128 2PZ 0.00355 -0.00990 0.01439 0.00655 0.01083 129 3S -0.00174 -0.02672 0.00697 0.07810 0.01066 130 3PX -0.00055 -0.00417 -0.00647 0.00447 0.01639 131 3PY 0.00496 -0.01896 0.01885 0.04585 0.01155 132 3PZ -0.00095 -0.00724 -0.00463 0.00155 -0.00861 133 4XX -0.00035 0.00000 -0.00131 -0.00027 0.00019 134 4YY -0.00040 0.00047 -0.00088 -0.00094 -0.00086 135 4ZZ -0.00010 0.00047 0.00064 -0.00004 -0.00044 136 4XY -0.00084 0.00169 -0.00454 -0.00347 -0.00377 137 4XZ 0.00021 -0.00101 0.00080 0.00078 0.00062 138 4YZ -0.00104 0.00194 -0.00509 -0.00279 -0.00362 139 18 H 1S -0.00363 0.01061 -0.01619 -0.00948 -0.01529 140 2S -0.00518 0.01287 -0.02587 -0.02039 -0.03080 141 19 C 1S 0.00086 -0.00202 0.00411 0.00060 0.00266 142 2S -0.00191 0.00647 -0.01134 -0.00287 -0.00663 143 2PX -0.00265 0.00743 -0.01068 -0.00200 -0.00826 144 2PY -0.00103 0.00388 -0.01143 0.00476 -0.00143 145 2PZ 0.00193 -0.00556 0.01078 0.00265 0.00410 146 3S -0.00422 0.00732 -0.02372 -0.00625 -0.00804 147 3PX -0.00083 0.00055 0.00008 -0.00012 -0.00359 148 3PY 0.00030 -0.00081 -0.00835 0.00056 0.00189 149 3PZ 0.00340 -0.00686 0.01659 0.00450 0.00852 150 4XX 0.00085 -0.00122 0.00300 0.00059 0.00151 151 4YY 0.00028 -0.00034 -0.00005 0.00025 0.00054 152 4ZZ -0.00083 0.00117 -0.00252 -0.00088 -0.00122 153 4XY 0.00055 -0.00094 0.00273 0.00085 0.00087 154 4XZ 0.00013 -0.00019 -0.00005 -0.00032 0.00040 155 4YZ 0.00077 -0.00136 0.00282 0.00041 0.00145 156 20 H 1S -0.00254 0.00342 -0.00692 -0.00233 -0.00548 157 2S -0.00545 0.00713 -0.01370 -0.00492 -0.01259 158 21 H 1S 0.00303 -0.00476 0.01069 0.00195 0.00571 159 2S 0.00611 -0.01070 0.02739 0.00593 0.01110 160 22 O 1S -0.00016 -0.00071 0.00098 0.00072 -0.00069 161 2S -0.00049 0.00228 -0.00687 -0.00349 -0.00195 162 2PX -0.00165 0.00971 -0.01378 -0.00915 -0.00702 163 2PY -0.00136 0.00487 -0.00630 -0.00940 -0.00642 164 2PZ 0.00266 -0.00142 0.00298 0.00715 0.00666 165 3S 0.00402 -0.00189 0.00510 -0.00181 0.01903 166 3PX -0.00110 0.00853 -0.01015 -0.00905 -0.00175 167 3PY -0.00046 0.00378 -0.00140 -0.00973 -0.00321 168 3PZ 0.00198 0.00010 0.00239 0.00600 0.00467 169 4XX 0.00011 0.00000 -0.00017 -0.00052 -0.00019 170 4YY -0.00027 0.00031 -0.00129 -0.00041 -0.00125 171 4ZZ -0.00046 0.00049 -0.00228 -0.00096 -0.00163 172 4XY 0.00033 -0.00035 0.00093 0.00085 0.00068 173 4XZ 0.00010 -0.00016 0.00048 0.00032 0.00039 174 4YZ -0.00007 0.00037 -0.00079 -0.00052 -0.00038 175 23 O 1S -0.00205 0.00602 -0.01202 0.00124 0.00028 176 2S 0.00420 -0.01145 0.02594 -0.00301 0.00136 177 2PX 0.01804 -0.03191 0.07268 0.01158 0.02060 178 2PY 0.00523 -0.01365 0.01464 -0.00471 0.01141 179 2PZ 0.01901 -0.02584 0.05309 0.02004 0.02747 180 3S 0.00708 -0.02334 0.06710 -0.00721 -0.01491 181 3PX 0.01311 -0.02569 0.06122 0.00699 0.01023 182 3PY 0.00434 -0.01001 0.00949 -0.00341 0.01400 183 3PZ 0.01698 -0.02530 0.05091 0.02166 0.03115 184 4XX -0.00084 0.00124 -0.00594 -0.00156 -0.00204 185 4YY -0.00072 0.00153 -0.00080 0.00137 0.00008 186 4ZZ 0.00016 0.00001 0.00103 0.00039 0.00313 187 4XY -0.00075 0.00170 -0.00393 -0.00080 -0.00118 188 4XZ -0.00013 0.00075 -0.00173 -0.00026 -0.00051 189 4YZ -0.00045 0.00054 -0.00091 0.00039 0.00001 36 37 38 39 40 36 3S 0.38163 37 3PX -0.02089 0.07566 38 3PY -0.04078 0.01388 0.08385 39 3PZ -0.02362 0.00693 0.00413 0.08323 40 4XX -0.00773 0.00058 -0.00235 -0.00394 0.00139 41 4YY 0.00363 0.00034 0.00801 0.00032 -0.00064 42 4ZZ -0.00659 -0.00080 -0.00342 0.00408 0.00000 43 4XY 0.00135 -0.00371 -0.00126 -0.00039 0.00001 44 4XZ 0.00105 -0.00456 -0.00029 -0.00183 0.00003 45 4YZ 0.00032 -0.00009 0.00068 -0.00427 0.00031 46 4 C 1S 0.00254 -0.00970 0.00807 0.00339 -0.00407 47 2S 0.00629 0.02583 -0.01510 -0.01170 0.00714 48 2PX -0.08029 -0.09268 0.01687 0.04712 0.00256 49 2PY 0.01326 0.05045 -0.00817 -0.02461 0.00585 50 2PZ 0.04844 0.05953 -0.01548 -0.01290 0.00763 51 3S -0.04647 0.03874 -0.01497 -0.00445 0.00902 52 3PX -0.00219 -0.05109 0.00080 0.01894 0.00044 53 3PY -0.00488 0.02509 0.00000 -0.01150 0.00302 54 3PZ -0.00332 0.03220 0.00006 -0.00160 0.00389 55 4XX 0.00695 0.00023 -0.00249 -0.00376 0.00050 56 4YY -0.00152 -0.00154 0.00371 0.00079 -0.00040 57 4ZZ -0.00287 -0.00050 0.00014 0.00356 -0.00028 58 4XY -0.00422 -0.00316 -0.00310 0.00230 0.00032 59 4XZ -0.00571 -0.00348 0.00074 -0.00119 0.00047 60 4YZ 0.00218 0.00266 0.00150 0.00042 0.00015 61 5 H 1S 0.00051 0.01078 0.00696 -0.01444 0.00005 62 2S 0.00478 0.01281 0.00007 -0.01264 -0.00027 63 6 H 1S 0.00016 0.01801 0.00885 -0.00145 0.00123 64 2S -0.00034 0.01657 0.00549 -0.00854 0.00209 65 7 H 1S -0.01805 -0.01388 -0.00932 0.00458 0.00817 66 2S -0.00923 -0.02561 -0.01128 -0.00259 0.00582 67 8 H 1S -0.02989 -0.01757 -0.00079 0.00919 -0.00127 68 2S -0.03484 -0.01871 0.00308 0.02391 -0.00358 69 9 C 1S 0.00712 -0.00114 -0.00464 0.00858 0.00025 70 2S -0.01490 0.00124 0.01049 -0.01978 -0.00036 71 2PX -0.00085 -0.02063 0.00228 -0.00590 -0.00191 72 2PY -0.03005 0.00424 0.00241 -0.03801 -0.00170 73 2PZ 0.03445 -0.00109 -0.00094 0.02768 0.00049 74 3S -0.00388 -0.00674 0.03037 -0.00114 -0.00166 75 3PX -0.00049 -0.01733 0.00165 -0.00319 -0.00139 76 3PY -0.01127 0.00009 0.00935 -0.00211 -0.00197 77 3PZ 0.00999 0.00272 -0.00173 -0.00236 0.00018 78 4XX 0.00004 -0.00001 0.00011 -0.00004 0.00009 79 4YY 0.00083 -0.00009 -0.00075 0.00083 -0.00010 80 4ZZ 0.00077 -0.00014 -0.00069 0.00120 0.00005 81 4XY -0.00035 0.00104 0.00035 0.00036 -0.00010 82 4XZ -0.00039 0.00080 0.00026 -0.00024 -0.00002 83 4YZ -0.00614 0.00024 0.00302 -0.00537 0.00027 84 10 H 1S 0.03201 -0.00138 -0.00565 0.03140 -0.00001 85 2S 0.03730 -0.00281 -0.01546 0.04551 -0.00094 86 11 C 1S -0.00868 0.00087 0.01255 -0.01475 0.00259 87 2S 0.02427 -0.00265 -0.02657 0.03742 -0.00590 88 2PX -0.00419 0.02264 0.00595 0.00832 -0.00235 89 2PY 0.04292 -0.00576 -0.01443 0.07192 -0.00249 90 2PZ -0.13379 0.00617 0.05291 -0.10686 0.00807 91 3S -0.04647 0.00544 -0.01531 0.02864 -0.00216 92 3PX 0.00150 0.00629 0.00219 -0.00123 -0.00155 93 3PY 0.00990 -0.00501 -0.00258 0.03676 -0.00284 94 3PZ -0.01124 -0.00244 0.00838 -0.03587 0.00205 95 4XX -0.00202 0.00059 0.00106 -0.00105 0.00032 96 4YY -0.00213 0.00013 0.00403 -0.00219 -0.00016 97 4ZZ 0.00877 -0.00058 -0.00360 0.00066 0.00000 98 4XY 0.00024 0.00230 0.00008 0.00076 0.00005 99 4XZ 0.00029 -0.00403 -0.00012 -0.00079 0.00002 100 4YZ -0.00975 0.00019 -0.00113 -0.00523 0.00049 101 12 H 1S -0.04594 -0.00038 0.00462 -0.02596 0.00200 102 2S -0.04296 0.00163 0.00435 -0.04190 0.00392 103 13 H 1S 0.10675 0.00279 0.10034 0.00006 -0.00876 104 2S 0.03118 -0.00027 0.08286 0.00576 -0.00718 105 14 H 1S 0.00200 -0.00186 0.01244 0.00269 0.00041 106 2S 0.01366 0.00049 0.00314 0.00151 -0.00005 107 15 C 1S 0.00722 0.00517 0.00227 0.00957 -0.00282 108 2S 0.00649 -0.02651 -0.01025 -0.02422 0.00505 109 2PX 0.09030 -0.07396 -0.04094 -0.06001 -0.00149 110 2PY 0.03956 -0.04871 -0.00595 -0.05114 0.00409 111 2PZ 0.12330 -0.06912 -0.04311 -0.05109 0.00592 112 3S -0.02614 -0.01525 -0.00654 -0.01313 0.00521 113 3PX -0.01980 -0.01764 -0.00154 -0.02179 0.00184 114 3PY 0.01062 -0.02522 -0.00193 -0.02447 0.00153 115 3PZ 0.02769 -0.02296 -0.01055 -0.01298 0.00250 116 4XX 0.01378 0.00202 -0.00434 -0.00613 0.00042 117 4YY -0.00342 0.00114 0.00336 0.00244 -0.00047 118 4ZZ -0.00772 -0.00040 0.00260 0.00517 -0.00023 119 4XY 0.00463 -0.00167 0.00310 -0.00317 -0.00021 120 4XZ 0.01624 -0.00480 -0.00566 -0.00286 -0.00046 121 4YZ 0.00438 -0.00279 0.00129 -0.00031 0.00006 122 16 H 1S -0.07634 0.01858 0.02208 0.02020 -0.00088 123 2S -0.08584 0.02561 0.02467 0.03976 -0.00201 124 17 C 1S 0.00383 -0.00357 -0.00294 -0.00441 0.00034 125 2S -0.01436 0.01256 0.00889 0.01076 -0.00111 126 2PX 0.00661 0.00843 -0.01296 0.00839 -0.00184 127 2PY -0.04190 0.02393 0.00742 0.03643 -0.00230 128 2PZ -0.02426 0.02972 -0.00984 0.00370 -0.00140 129 3S -0.02303 -0.00094 0.02350 0.01098 -0.00178 130 3PX -0.00144 -0.00186 -0.00104 0.01187 -0.00108 131 3PY -0.02437 0.00760 0.01133 0.01694 -0.00152 132 3PZ -0.01659 0.00756 -0.00102 -0.00451 0.00056 133 4XX 0.00089 -0.00084 -0.00172 -0.00109 -0.00006 134 4YY -0.00042 0.00060 0.00009 0.00108 0.00008 135 4ZZ -0.00028 -0.00089 0.00157 -0.00061 0.00011 136 4XY 0.00157 -0.00213 -0.00172 -0.00150 0.00003 137 4XZ 0.00102 0.00085 -0.00160 0.00001 -0.00011 138 4YZ 0.00442 -0.00298 -0.00184 -0.00210 0.00022 139 18 H 1S 0.02058 -0.02136 0.00660 -0.01121 0.00149 140 2S 0.01645 -0.02336 0.00466 -0.01834 0.00267 141 19 C 1S -0.00328 0.00051 -0.00090 0.00243 0.00008 142 2S 0.00332 -0.00122 0.00509 -0.00880 -0.00012 143 2PX 0.01738 -0.00004 0.00207 -0.01846 -0.00121 144 2PY -0.00733 0.00218 0.01521 -0.00280 -0.00118 145 2PZ 0.00776 0.00723 -0.01423 0.00342 -0.00006 146 3S 0.00846 -0.00673 0.00216 -0.01096 -0.00046 147 3PX -0.00273 0.00091 0.00492 -0.00543 -0.00012 148 3PY -0.01510 -0.00321 0.00529 0.00224 -0.00068 149 3PZ -0.02199 0.00779 0.00590 0.00923 0.00039 150 4XX -0.00742 0.00169 0.00342 0.00198 0.00047 151 4YY -0.00288 -0.00088 0.00090 0.00166 -0.00026 152 4ZZ 0.01019 -0.00060 -0.00476 -0.00308 -0.00016 153 4XY -0.00404 0.00186 0.00231 0.00085 0.00018 154 4XZ -0.00240 -0.00038 0.00029 0.00146 0.00002 155 4YZ -0.00705 0.00079 0.00137 0.00192 0.00016 156 20 H 1S 0.03485 0.00089 -0.01877 -0.01100 -0.00060 157 2S 0.06597 -0.00319 -0.03389 -0.01845 -0.00105 158 21 H 1S -0.03103 0.00356 0.01264 0.01209 0.00164 159 2S -0.05419 0.00979 0.02186 0.01957 0.00231 160 22 O 1S 0.00838 -0.00072 -0.00181 -0.00194 0.00031 161 2S -0.01741 -0.00072 0.00305 0.00090 -0.00062 162 2PX -0.00723 -0.00589 0.01267 -0.00962 0.00122 163 2PY 0.00236 -0.01384 -0.00674 -0.01491 0.00021 164 2PZ -0.02074 0.00116 0.02091 0.01741 -0.00016 165 3S -0.03298 0.00455 0.00421 0.02241 -0.00195 166 3PX 0.00281 -0.00532 0.00565 -0.00421 0.00057 167 3PY -0.00105 -0.00900 -0.00498 -0.00873 0.00024 168 3PZ -0.01593 -0.00058 0.01749 0.01257 -0.00006 169 4XX -0.00141 0.00011 0.00047 -0.00011 0.00010 170 4YY 0.00069 -0.00087 -0.00017 -0.00178 0.00004 171 4ZZ 0.00256 -0.00144 -0.00110 -0.00124 0.00007 172 4XY -0.00099 0.00056 0.00063 0.00033 -0.00002 173 4XZ -0.00072 0.00063 0.00032 0.00036 -0.00003 174 4YZ -0.00053 -0.00035 0.00045 0.00009 0.00002 175 23 O 1S -0.00378 0.00261 0.00936 -0.00346 -0.00109 176 2S 0.01227 -0.00377 -0.02024 0.00587 0.00239 177 2PX -0.12311 0.04175 0.04587 0.02453 0.01078 178 2PY -0.03910 -0.02341 -0.02376 0.03382 -0.00115 179 2PZ -0.22632 0.01812 0.09214 0.05856 0.00248 180 3S -0.00180 0.00133 -0.02771 0.01015 0.00206 181 3PX -0.09796 0.03137 0.03606 0.01688 0.00659 182 3PY -0.02837 -0.01519 -0.01492 0.02534 -0.00123 183 3PZ -0.16973 0.01863 0.06858 0.04801 0.00209 184 4XX -0.00132 -0.00214 0.00021 -0.00035 0.00043 185 4YY 0.00402 0.00150 0.00145 -0.00219 -0.00009 186 4ZZ -0.00054 0.00063 0.00008 0.00110 -0.00023 187 4XY 0.00490 -0.00293 -0.00213 -0.00114 -0.00041 188 4XZ -0.00134 -0.00097 0.00097 0.00021 0.00004 189 4YZ 0.00755 -0.00025 -0.00289 -0.00134 -0.00015 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00140 43 4XY -0.00006 0.00005 0.00063 44 4XZ -0.00002 0.00000 0.00021 0.00119 45 4YZ 0.00004 -0.00039 -0.00001 0.00007 0.00074 46 4 C 1S 0.00150 0.00051 0.00283 0.00403 -0.00156 47 2S -0.00328 -0.00196 -0.00531 -0.00758 0.00312 48 2PX 0.00221 0.00141 0.00676 0.00855 -0.00489 49 2PY -0.00756 0.00098 0.00476 -0.00435 -0.00227 50 2PZ -0.00154 -0.00901 -0.00429 0.00292 0.00126 51 3S -0.00591 -0.00104 -0.00618 -0.01044 0.00346 52 3PX 0.00168 0.00005 0.00384 0.00479 -0.00255 53 3PY -0.00256 -0.00036 0.00220 -0.00313 -0.00077 54 3PZ -0.00099 -0.00358 -0.00253 0.00137 0.00021 55 4XX -0.00043 -0.00037 0.00021 0.00031 0.00018 56 4YY 0.00080 -0.00027 -0.00014 0.00011 0.00010 57 4ZZ -0.00024 0.00070 0.00022 -0.00021 -0.00042 58 4XY -0.00035 0.00019 0.00018 0.00015 -0.00015 59 4XZ 0.00004 -0.00016 0.00026 0.00033 0.00007 60 4YZ 0.00020 -0.00040 -0.00013 0.00017 0.00003 61 5 H 1S -0.00106 0.00119 0.00108 -0.00091 -0.00052 62 2S -0.00186 0.00181 0.00111 -0.00046 -0.00047 63 6 H 1S -0.00097 0.00017 0.00096 0.00131 -0.00041 64 2S -0.00193 0.00011 0.00080 0.00263 -0.00046 65 7 H 1S -0.00290 -0.00273 0.00173 0.00225 -0.00103 66 2S -0.00238 -0.00199 0.00299 0.00496 -0.00071 67 8 H 1S -0.00243 0.00610 0.00183 -0.00525 -0.00118 68 2S -0.00181 0.00713 0.00214 -0.00229 -0.00295 69 9 C 1S -0.00160 0.00067 -0.00005 -0.00008 0.00140 70 2S 0.00369 -0.00178 0.00020 0.00014 -0.00256 71 2PX 0.00030 0.00178 -0.00188 0.01288 -0.00024 72 2PY 0.00723 -0.00179 0.00040 -0.00008 -0.00703 73 2PZ -0.00172 0.00111 -0.00038 0.00072 0.00140 74 3S 0.00578 -0.00204 0.00023 0.00070 -0.00318 75 3PX 0.00014 0.00138 -0.00100 0.00936 -0.00020 76 3PY 0.00416 -0.00081 0.00006 -0.00025 -0.00238 77 3PZ -0.00015 -0.00051 -0.00025 0.00049 0.00148 78 4XX -0.00010 -0.00003 -0.00002 -0.00002 0.00021 79 4YY -0.00008 0.00029 0.00002 -0.00004 -0.00030 80 4ZZ -0.00023 -0.00001 -0.00001 0.00002 0.00031 81 4XY 0.00000 0.00009 -0.00021 0.00050 -0.00003 82 4XZ 0.00001 0.00002 0.00004 0.00004 -0.00001 83 4YZ 0.00021 -0.00018 -0.00004 0.00009 0.00036 84 10 H 1S -0.00245 0.00107 -0.00012 -0.00016 0.00112 85 2S -0.00337 0.00242 -0.00003 -0.00038 0.00012 86 11 C 1S 0.00129 -0.00559 -0.00031 0.00074 0.00435 87 2S -0.00254 0.01021 0.00068 -0.00146 -0.00847 88 2PX 0.00010 0.00201 -0.00436 0.01097 -0.00104 89 2PY -0.00953 0.00905 -0.00019 -0.00103 0.00346 90 2PZ 0.00188 -0.00320 -0.00097 0.00194 0.01089 91 3S -0.00655 0.01144 -0.00002 -0.00130 -0.00687 92 3PX 0.00002 0.00145 -0.00228 0.00853 -0.00033 93 3PY -0.00189 0.00424 0.00006 -0.00050 -0.00048 94 3PZ 0.00169 -0.00203 -0.00007 0.00120 0.00366 95 4XX 0.00009 -0.00044 -0.00006 0.00003 0.00036 96 4YY 0.00077 -0.00040 0.00000 0.00002 -0.00001 97 4ZZ -0.00073 0.00034 0.00005 0.00002 0.00025 98 4XY 0.00002 -0.00010 0.00002 -0.00065 -0.00003 99 4XZ 0.00006 -0.00004 0.00033 0.00028 0.00002 100 4YZ -0.00041 0.00025 0.00001 -0.00001 0.00034 101 12 H 1S -0.00433 0.00523 -0.00011 -0.00020 0.00403 102 2S -0.00413 0.00195 -0.00022 0.00029 0.00577 103 13 H 1S 0.01704 -0.00944 -0.00061 -0.00007 0.00085 104 2S 0.01602 -0.00789 -0.00037 -0.00030 0.00071 105 14 H 1S 0.00016 0.00029 -0.00009 0.00002 0.00016 106 2S 0.00091 -0.00058 0.00006 -0.00019 0.00042 107 15 C 1S 0.00112 -0.00101 -0.00252 -0.00477 -0.00204 108 2S -0.00309 0.00065 0.00544 0.00966 0.00422 109 2PX -0.00423 -0.00039 0.00469 0.00793 0.00491 110 2PY -0.00802 0.00275 -0.00387 0.00615 -0.00285 111 2PZ -0.00140 -0.00879 0.00612 0.00226 0.00360 112 3S -0.00476 0.00134 0.00547 0.01046 0.00365 113 3PX -0.00287 0.00052 0.00129 0.00336 0.00267 114 3PY -0.00222 0.00031 -0.00162 0.00332 -0.00078 115 3PZ -0.00099 -0.00304 0.00247 0.00080 0.00067 116 4XX -0.00026 -0.00043 -0.00029 -0.00033 0.00014 117 4YY 0.00088 -0.00032 0.00009 -0.00015 0.00015 118 4ZZ -0.00036 0.00073 -0.00020 0.00003 -0.00051 119 4XY 0.00026 -0.00017 0.00013 0.00020 0.00015 120 4XZ -0.00013 -0.00005 0.00037 0.00034 0.00013 121 4YZ 0.00031 -0.00046 0.00010 -0.00009 0.00008 122 16 H 1S -0.00299 0.00693 -0.00230 0.00340 -0.00201 123 2S -0.00261 0.00697 -0.00302 -0.00041 -0.00394 124 17 C 1S -0.00128 0.00037 -0.00079 -0.00029 -0.00066 125 2S 0.00284 -0.00066 0.00115 0.00057 0.00116 126 2PX 0.00107 -0.00018 0.00101 0.00177 0.00065 127 2PY 0.00724 -0.00295 0.00562 -0.00127 0.00439 128 2PZ 0.00069 -0.00011 0.00035 0.00167 0.00021 129 3S 0.00588 -0.00193 0.00181 0.00075 0.00172 130 3PX 0.00027 0.00063 0.00032 0.00109 0.00003 131 3PY 0.00453 -0.00191 0.00186 -0.00136 0.00166 132 3PZ -0.00017 -0.00004 0.00080 0.00080 0.00021 133 4XX -0.00023 0.00010 -0.00025 0.00005 -0.00015 134 4YY 0.00014 -0.00006 0.00032 0.00024 0.00026 135 4ZZ -0.00015 0.00008 -0.00018 -0.00022 -0.00015 136 4XY -0.00017 -0.00002 0.00012 0.00015 0.00014 137 4XZ 0.00010 -0.00010 0.00010 0.00002 0.00006 138 4YZ -0.00012 -0.00022 0.00017 0.00002 0.00008 139 18 H 1S -0.00129 0.00013 -0.00073 -0.00056 -0.00050 140 2S -0.00230 -0.00008 -0.00032 -0.00103 -0.00045 141 19 C 1S 0.00023 -0.00026 0.00018 -0.00031 0.00021 142 2S -0.00069 0.00084 -0.00064 0.00109 -0.00045 143 2PX -0.00005 0.00146 -0.00047 0.00074 -0.00009 144 2PY 0.00060 0.00066 0.00055 0.00031 0.00016 145 2PZ 0.00068 -0.00042 0.00012 0.00042 0.00037 146 3S -0.00102 0.00111 -0.00073 0.00218 -0.00065 147 3PX -0.00022 0.00055 -0.00039 -0.00090 -0.00020 148 3PY -0.00017 0.00076 0.00005 0.00054 -0.00007 149 3PZ 0.00043 0.00003 -0.00045 0.00046 -0.00011 150 4XX -0.00009 -0.00011 -0.00008 -0.00022 -0.00010 151 4YY 0.00012 0.00009 0.00008 -0.00002 0.00008 152 4ZZ 0.00001 -0.00004 0.00008 0.00014 0.00002 153 4XY 0.00004 -0.00006 -0.00001 -0.00010 -0.00001 154 4XZ -0.00004 -0.00001 0.00003 -0.00005 0.00000 155 4YZ -0.00010 -0.00002 -0.00013 -0.00003 -0.00005 156 20 H 1S 0.00020 -0.00008 0.00020 0.00069 0.00020 157 2S 0.00034 -0.00068 0.00106 -0.00060 0.00080 158 21 H 1S -0.00049 -0.00056 -0.00035 -0.00076 -0.00041 159 2S -0.00029 -0.00071 -0.00059 -0.00225 -0.00048 160 22 O 1S 0.00003 -0.00013 0.00011 -0.00005 -0.00004 161 2S -0.00036 0.00035 -0.00029 0.00030 0.00001 162 2PX -0.00177 0.00147 -0.00172 0.00026 -0.00123 163 2PY -0.00199 0.00150 -0.00201 0.00083 -0.00109 164 2PZ 0.00112 0.00082 0.00016 -0.00043 0.00012 165 3S 0.00028 0.00067 -0.00002 0.00046 0.00050 166 3PX -0.00128 0.00107 -0.00121 0.00018 -0.00082 167 3PY -0.00178 0.00125 -0.00172 0.00086 -0.00087 168 3PZ 0.00082 0.00060 0.00006 -0.00056 0.00005 169 4XX -0.00008 0.00002 -0.00005 0.00004 -0.00007 170 4YY -0.00008 0.00006 -0.00007 0.00010 -0.00007 171 4ZZ -0.00007 -0.00002 0.00006 -0.00002 -0.00002 172 4XY 0.00012 -0.00002 0.00003 -0.00006 0.00003 173 4XZ 0.00002 0.00002 0.00001 -0.00004 0.00000 174 4YZ -0.00006 0.00008 -0.00004 0.00005 -0.00003 175 23 O 1S 0.00001 0.00020 0.00006 0.00023 -0.00018 176 2S 0.00008 -0.00037 -0.00040 -0.00059 0.00012 177 2PX -0.00266 -0.00224 -0.00287 -0.00157 -0.00168 178 2PY -0.00015 -0.00008 -0.00027 -0.00017 0.00042 179 2PZ -0.00041 0.00073 -0.00197 -0.00150 -0.00048 180 3S 0.00052 -0.00063 -0.00097 -0.00232 0.00182 181 3PX -0.00188 -0.00088 -0.00246 -0.00164 -0.00088 182 3PY 0.00015 0.00013 0.00007 -0.00052 0.00016 183 3PZ -0.00006 0.00058 -0.00177 -0.00142 -0.00073 184 4XX -0.00023 -0.00009 0.00014 0.00035 -0.00001 185 4YY 0.00013 -0.00003 -0.00001 0.00004 -0.00009 186 4ZZ -0.00002 0.00018 -0.00009 -0.00003 -0.00018 187 4XY -0.00005 0.00016 -0.00003 0.00013 -0.00004 188 4XZ 0.00001 -0.00015 0.00006 -0.00012 0.00001 189 4YZ 0.00013 -0.00006 0.00011 -0.00001 0.00004 46 47 48 49 50 46 4 C 1S 2.05162 47 2S -0.05387 0.30577 48 2PX -0.00226 0.00445 0.39274 49 2PY -0.00214 0.00106 0.00769 0.38064 50 2PZ 0.00053 0.00085 0.01095 -0.00326 0.40359 51 3S -0.19026 0.28969 -0.04299 -0.00143 0.01765 52 3PX 0.00418 -0.00054 0.19122 0.00183 0.00279 53 3PY 0.00050 0.00392 0.00380 0.17639 0.00154 54 3PZ 0.00047 -0.00235 0.00029 -0.00062 0.17972 55 4XX -0.01665 -0.00262 0.00146 0.00886 0.01483 56 4YY -0.01546 -0.00526 -0.00003 -0.01569 0.00043 57 4ZZ -0.01753 -0.00064 0.00277 0.01029 -0.01731 58 4XY -0.00153 0.00317 0.01212 0.00121 0.00194 59 4XZ -0.00108 0.00274 0.01576 0.00126 0.00437 60 4YZ 0.00072 -0.00137 0.00166 -0.00097 0.01444 61 5 H 1S 0.00772 -0.01921 -0.01933 0.02839 -0.01278 62 2S 0.00965 -0.02081 -0.02579 0.05021 -0.03035 63 6 H 1S 0.00894 -0.02199 0.00349 0.02900 0.02023 64 2S 0.01078 -0.02343 0.01093 0.05346 0.03339 65 7 H 1S -0.05405 0.10614 0.21062 0.09041 0.13870 66 2S -0.00822 0.02620 0.18635 0.07388 0.12013 67 8 H 1S -0.05281 0.10156 0.00879 0.09029 -0.25156 68 2S -0.00546 0.01887 0.01041 0.07536 -0.22901 69 9 C 1S -0.00194 0.00366 -0.00408 -0.00385 0.00278 70 2S 0.00363 -0.00568 0.00537 0.00829 -0.00579 71 2PX 0.01481 -0.03414 0.04378 -0.00897 -0.04285 72 2PY 0.00140 -0.00376 0.00933 -0.00815 -0.00933 73 2PZ -0.00405 0.00605 -0.00481 -0.01888 0.00230 74 3S 0.00526 -0.01677 0.05034 0.01875 -0.01871 75 3PX 0.01136 -0.02582 0.03862 -0.00916 -0.03645 76 3PY 0.00113 -0.00578 0.01650 -0.00513 -0.01765 77 3PZ -0.00163 0.00523 -0.01974 -0.01377 0.00042 78 4XX -0.00038 0.00072 -0.00053 -0.00045 0.00065 79 4YY -0.00017 0.00036 -0.00002 -0.00128 -0.00053 80 4ZZ 0.00011 -0.00018 0.00026 0.00163 0.00014 81 4XY 0.00026 -0.00072 -0.00013 -0.00125 -0.00027 82 4XZ 0.00017 -0.00024 0.00034 0.00004 -0.00069 83 4YZ -0.00010 0.00066 -0.00077 0.00018 0.00099 84 10 H 1S -0.00049 0.00033 -0.00113 -0.00115 0.00014 85 2S 0.00042 -0.00294 0.00675 0.00046 -0.00702 86 11 C 1S -0.00294 0.00461 -0.00572 0.00105 0.01001 87 2S 0.00494 -0.01377 0.01511 -0.00385 -0.02649 88 2PX 0.00831 -0.02125 -0.00248 -0.00268 -0.00724 89 2PY 0.00238 -0.00531 0.00334 0.00169 -0.01061 90 2PZ -0.00807 0.02158 -0.02729 0.00278 0.02878 91 3S 0.00897 -0.00859 -0.00460 0.00780 -0.03425 92 3PX 0.00937 -0.02046 0.01116 -0.00675 -0.01378 93 3PY 0.00168 -0.00900 0.02114 0.00178 -0.02836 94 3PZ -0.00732 0.00954 -0.00154 -0.00716 0.02314 95 4XX -0.00084 0.00114 -0.00014 -0.00003 0.00235 96 4YY 0.00030 -0.00107 0.00177 -0.00068 -0.00213 97 4ZZ -0.00076 0.00090 -0.00442 0.00131 0.00198 98 4XY -0.00094 0.00177 -0.00351 0.00180 0.00279 99 4XZ 0.00098 -0.00229 0.00614 -0.00098 -0.00454 100 4YZ -0.00037 0.00101 -0.00189 0.00112 0.00139 101 12 H 1S -0.00265 0.00756 -0.01670 0.00567 0.00833 102 2S -0.00323 0.01108 -0.02985 0.01182 0.02430 103 13 H 1S 0.00869 -0.01779 0.01916 -0.02584 -0.01202 104 2S 0.00882 -0.01732 0.03924 -0.05010 -0.02172 105 14 H 1S -0.00740 0.01396 -0.00435 -0.03465 0.00166 106 2S -0.00879 0.01752 -0.01934 -0.05644 0.00950 107 15 C 1S -0.00404 0.00640 -0.01480 0.00214 -0.00331 108 2S 0.00789 -0.01540 0.03497 -0.00609 0.00519 109 2PX 0.00774 -0.02111 0.02716 -0.00203 0.00395 110 2PY 0.00357 -0.00684 0.01678 -0.00384 0.00779 111 2PZ 0.00121 -0.00079 0.01965 0.00375 -0.01315 112 3S 0.01382 -0.02488 0.06265 -0.00297 0.04179 113 3PX 0.00453 -0.00302 -0.00046 0.00644 -0.00015 114 3PY 0.00197 -0.00622 0.02372 -0.00020 0.01076 115 3PZ -0.00091 -0.00358 0.02091 0.01373 -0.00201 116 4XX -0.00207 0.00420 -0.01158 0.00253 0.00207 117 4YY 0.00038 -0.00133 0.00288 -0.00104 -0.00081 118 4ZZ 0.00052 -0.00168 0.00427 -0.00096 -0.00047 119 4XY 0.00032 -0.00069 0.00151 -0.00011 -0.00011 120 4XZ 0.00077 -0.00155 0.00270 -0.00046 0.00054 121 4YZ -0.00019 0.00021 0.00067 -0.00093 -0.00088 122 16 H 1S 0.00416 -0.00962 0.01323 -0.00375 0.00763 123 2S 0.00046 -0.00469 0.00563 0.00590 -0.00817 124 17 C 1S -0.00201 0.00397 -0.00509 -0.00309 0.00355 125 2S 0.00390 -0.00723 0.00906 0.00551 -0.00458 126 2PX 0.00729 -0.01333 0.01771 0.01210 -0.00922 127 2PY 0.00199 -0.00525 0.01241 -0.00171 -0.00306 128 2PZ 0.00417 -0.00737 0.00815 0.00751 -0.00736 129 3S 0.00650 -0.01532 0.03117 0.01696 -0.03990 130 3PX 0.00473 -0.01212 0.01527 0.00555 -0.00786 131 3PY 0.00015 -0.00220 0.01316 0.00104 -0.00018 132 3PZ 0.00338 -0.00393 0.00748 0.01591 -0.01180 133 4XX -0.00012 0.00009 -0.00020 0.00090 -0.00090 134 4YY -0.00002 0.00014 0.00074 -0.00145 0.00016 135 4ZZ -0.00031 0.00070 -0.00081 0.00036 0.00098 136 4XY -0.00008 -0.00014 0.00023 -0.00040 0.00020 137 4XZ 0.00045 -0.00064 0.00086 0.00087 -0.00022 138 4YZ 0.00014 -0.00016 0.00053 0.00107 0.00009 139 18 H 1S -0.00116 0.00282 -0.00386 0.00157 0.00448 140 2S -0.00228 0.00543 -0.00532 0.00839 0.00951 141 19 C 1S -0.00051 0.00063 -0.00143 0.00128 0.00033 142 2S 0.00136 -0.00245 0.00425 -0.00190 -0.00039 143 2PX 0.00216 -0.00352 0.00596 -0.00306 -0.00087 144 2PY 0.00305 -0.00426 0.01099 -0.00262 0.00013 145 2PZ 0.00002 -0.00052 -0.00188 0.00155 -0.00366 146 3S 0.00266 -0.00502 0.01119 -0.00896 -0.00436 147 3PX -0.00115 0.00260 -0.00251 -0.00301 0.00509 148 3PY 0.00157 -0.00337 0.00924 -0.00172 -0.00073 149 3PZ -0.00016 -0.00078 -0.00440 0.00159 -0.00220 150 4XX -0.00058 0.00124 -0.00223 0.00067 0.00079 151 4YY 0.00035 -0.00087 0.00128 -0.00026 0.00011 152 4ZZ 0.00018 -0.00021 0.00097 -0.00011 -0.00080 153 4XY -0.00007 0.00046 -0.00114 0.00035 0.00021 154 4XZ -0.00001 -0.00013 0.00015 0.00025 0.00027 155 4YZ -0.00025 0.00009 -0.00091 0.00031 0.00055 156 20 H 1S 0.00087 -0.00115 0.00296 -0.00036 -0.00368 157 2S -0.00021 0.00203 0.00242 0.00098 0.00024 158 21 H 1S -0.00231 0.00442 -0.00839 0.00219 0.00339 159 2S -0.00467 0.00897 -0.01793 0.00386 0.00842 160 22 O 1S -0.00034 0.00111 -0.00097 -0.00031 -0.00001 161 2S 0.00064 -0.00247 0.00324 0.00127 -0.00129 162 2PX -0.00265 0.00455 -0.00740 -0.00269 0.00229 163 2PY -0.00188 0.00037 -0.00359 -0.00288 0.00250 164 2PZ -0.00015 -0.00063 0.00129 -0.00248 0.00141 165 3S 0.00284 -0.00839 0.00669 -0.00018 0.00480 166 3PX -0.00171 0.00246 -0.00523 -0.00436 0.00530 167 3PY -0.00101 -0.00012 -0.00509 -0.00085 0.00178 168 3PZ -0.00083 0.00108 -0.00028 -0.00284 0.00154 169 4XX -0.00003 0.00002 -0.00004 0.00021 -0.00008 170 4YY -0.00009 0.00007 0.00020 -0.00007 -0.00058 171 4ZZ -0.00006 0.00012 0.00045 0.00035 -0.00039 172 4XY -0.00005 0.00008 -0.00025 -0.00004 0.00012 173 4XZ -0.00005 0.00009 0.00004 -0.00007 0.00011 174 4YZ 0.00004 -0.00012 0.00017 0.00010 0.00003 175 23 O 1S 0.00138 -0.00286 0.00803 -0.00230 -0.00008 176 2S -0.00355 0.00617 -0.01629 0.00542 0.00289 177 2PX -0.01012 0.02370 -0.04904 0.01266 0.01105 178 2PY -0.00155 -0.00570 0.00129 0.00159 0.00248 179 2PZ -0.00120 -0.00281 -0.01060 0.00190 0.01357 180 3S -0.00474 0.01662 -0.05517 0.01222 -0.01042 181 3PX -0.00672 0.01873 -0.04362 0.00808 0.00345 182 3PY -0.00081 -0.00443 0.00469 -0.00083 0.00265 183 3PZ -0.00165 -0.00086 -0.00853 0.00093 0.01292 184 4XX 0.00009 -0.00071 0.00250 -0.00025 0.00059 185 4YY -0.00018 -0.00030 0.00082 -0.00022 0.00069 186 4ZZ -0.00020 -0.00080 0.00126 0.00007 0.00106 187 4XY 0.00040 -0.00124 0.00219 -0.00064 -0.00019 188 4XZ -0.00003 -0.00004 0.00038 -0.00011 -0.00010 189 4YZ 0.00002 0.00016 0.00037 -0.00024 -0.00066 51 52 53 54 55 51 3S 0.32721 52 3PX -0.03411 0.09913 53 3PY 0.00115 0.00011 0.08829 54 3PZ 0.01056 -0.00421 0.00114 0.08414 55 4XX -0.00135 0.00112 0.00368 0.00610 0.00126 56 4YY -0.00454 -0.00014 -0.00625 0.00028 -0.00030 57 4ZZ -0.00041 0.00129 0.00415 -0.00739 -0.00038 58 4XY 0.00222 0.00604 0.00100 0.00065 0.00010 59 4XZ 0.00133 0.00741 0.00099 0.00169 0.00029 60 4YZ -0.00110 0.00064 -0.00050 0.00652 0.00050 61 5 H 1S -0.02354 -0.01520 0.01562 -0.00382 -0.00012 62 2S -0.02443 -0.01604 0.02014 -0.01175 0.00015 63 6 H 1S -0.03327 -0.00228 0.01503 0.01238 0.00155 64 2S -0.03207 0.00217 0.02064 0.01766 0.00320 65 7 H 1S 0.08317 0.10110 0.04433 0.05781 0.00767 66 2S 0.00251 0.09148 0.03464 0.04909 0.00767 67 8 H 1S 0.08660 0.00423 0.04060 -0.11197 -0.00817 68 2S 0.00460 0.00517 0.03146 -0.09863 -0.00784 69 9 C 1S 0.00652 -0.00292 -0.00236 -0.00010 0.00023 70 2S -0.01553 0.00408 0.00750 -0.00173 -0.00031 71 2PX -0.08039 0.02649 -0.02317 -0.01400 -0.00177 72 2PY -0.00760 0.01253 -0.00413 -0.00051 -0.00173 73 2PZ 0.02198 -0.00091 -0.01809 0.00483 -0.00028 74 3S -0.03920 0.02650 0.01532 -0.00737 -0.00116 75 3PX -0.05950 0.02247 -0.01882 -0.01224 -0.00129 76 3PY -0.01292 0.01120 0.00037 -0.00670 -0.00182 77 3PZ 0.01009 -0.00863 -0.00987 0.00120 -0.00007 78 4XX 0.00126 -0.00042 -0.00021 0.00024 0.00003 79 4YY 0.00188 0.00009 -0.00156 -0.00016 -0.00005 80 4ZZ -0.00141 0.00007 0.00141 -0.00007 0.00006 81 4XY -0.00246 -0.00003 -0.00165 0.00038 -0.00009 82 4XZ -0.00049 0.00009 -0.00046 -0.00023 0.00002 83 4YZ 0.00128 -0.00108 0.00031 0.00032 0.00009 84 10 H 1S 0.00392 -0.00043 -0.00273 0.00103 0.00010 85 2S -0.00176 0.00476 -0.00209 -0.00241 -0.00046 86 11 C 1S 0.01196 -0.00560 0.00134 0.00913 0.00054 87 2S -0.01714 0.01120 -0.00719 -0.01437 -0.00183 88 2PX -0.06061 0.00053 -0.02376 0.00651 -0.00187 89 2PY -0.00421 -0.00566 -0.00041 -0.01037 0.00013 90 2PZ 0.03284 -0.02956 0.01294 0.01333 0.00236 91 3S 0.01195 -0.00859 -0.00685 -0.01005 -0.00175 92 3PX -0.05229 0.00802 -0.01964 -0.00118 -0.00107 93 3PY -0.01812 0.00901 0.00287 -0.01439 -0.00158 94 3PZ 0.00563 -0.00162 0.00048 0.00695 0.00140 95 4XX 0.00164 -0.00033 0.00024 0.00123 0.00008 96 4YY -0.00246 0.00096 0.00032 -0.00093 -0.00018 97 4ZZ 0.00074 -0.00179 0.00011 0.00016 0.00035 98 4XY 0.00399 -0.00199 0.00167 0.00112 0.00007 99 4XZ -0.00336 0.00339 -0.00055 -0.00230 0.00000 100 4YZ 0.00185 -0.00193 0.00133 0.00046 0.00016 101 12 H 1S 0.01381 -0.01771 0.00747 -0.00003 0.00141 102 2S 0.01763 -0.02376 0.01098 0.00756 0.00265 103 13 H 1S -0.05336 0.01809 -0.00520 -0.00984 -0.00208 104 2S -0.04330 0.02310 -0.01329 -0.01244 -0.00391 105 14 H 1S 0.05192 -0.00357 -0.03527 0.00049 -0.00033 106 2S 0.05267 -0.00913 -0.04399 0.00223 -0.00035 107 15 C 1S 0.01910 -0.01468 0.00435 -0.00348 -0.00197 108 2S -0.03643 0.02744 -0.00839 0.00266 0.00397 109 2PX -0.03239 0.01862 -0.01555 -0.00878 0.00847 110 2PY -0.02207 0.01142 -0.00591 0.01280 0.00300 111 2PZ -0.01178 0.02600 0.00275 -0.01970 0.00481 112 3S -0.03691 0.03699 -0.01465 0.01934 0.00546 113 3PX 0.00073 -0.00344 -0.00144 0.00275 0.00282 114 3PY -0.01569 0.01088 0.00009 0.00853 0.00152 115 3PZ -0.00439 0.01374 0.00616 -0.00379 0.00205 116 4XX 0.00216 -0.00377 0.00140 -0.00020 0.00014 117 4YY -0.00080 0.00059 -0.00012 -0.00058 -0.00023 118 4ZZ 0.00007 0.00088 -0.00072 0.00130 -0.00012 119 4XY -0.00211 0.00128 -0.00073 -0.00053 0.00025 120 4XZ -0.00432 0.00295 -0.00129 -0.00186 0.00050 121 4YZ 0.00119 0.00039 -0.00004 -0.00064 0.00002 122 16 H 1S -0.01062 -0.00064 -0.00583 0.01638 -0.00073 123 2S 0.00470 -0.00791 0.00164 0.01098 -0.00236 124 17 C 1S 0.00640 -0.00107 -0.00178 0.00186 0.00011 125 2S -0.01286 0.00281 0.00199 -0.00115 -0.00032 126 2PX -0.04811 0.01537 0.00985 -0.00349 0.00049 127 2PY 0.00273 0.00378 0.00450 -0.00887 -0.00131 128 2PZ -0.03183 0.00654 0.00085 -0.00366 -0.00080 129 3S -0.02409 0.01008 0.01165 -0.01614 -0.00180 130 3PX -0.02163 0.00772 0.00347 -0.00294 0.00002 131 3PY 0.00464 0.00211 0.00605 -0.00261 -0.00096 132 3PZ -0.01306 0.00414 0.00708 -0.00477 -0.00003 133 4XX -0.00074 0.00004 0.00050 -0.00014 -0.00009 134 4YY 0.00038 0.00080 -0.00129 -0.00025 0.00004 135 4ZZ 0.00199 -0.00099 0.00052 0.00062 0.00008 136 4XY -0.00056 0.00033 -0.00004 -0.00046 0.00019 137 4XZ -0.00289 0.00092 0.00083 -0.00019 0.00000 138 4YZ -0.00050 0.00066 0.00090 -0.00027 0.00021 139 18 H 1S 0.01260 -0.00352 0.00204 0.00335 0.00117 140 2S 0.01785 -0.00445 0.00695 0.00441 0.00189 141 19 C 1S 0.00441 -0.00195 0.00174 -0.00055 -0.00013 142 2S -0.01066 0.00371 -0.00450 0.00153 0.00046 143 2PX -0.02253 0.00720 -0.00801 -0.00182 0.00085 144 2PY -0.01986 0.01115 -0.00186 0.00037 0.00069 145 2PZ -0.00499 0.00110 0.00019 -0.00543 -0.00078 146 3S -0.01702 0.00755 -0.00930 -0.00024 0.00043 147 3PX 0.00293 -0.00166 -0.00166 0.00282 0.00040 148 3PY -0.00174 0.00256 -0.00222 0.00177 0.00023 149 3PZ 0.00303 -0.00449 0.00037 0.00136 -0.00081 150 4XX 0.00438 -0.00203 0.00105 0.00150 -0.00016 151 4YY 0.00007 -0.00003 -0.00010 0.00019 0.00011 152 4ZZ -0.00393 0.00212 -0.00056 -0.00179 0.00002 153 4XY -0.00012 -0.00035 0.00061 0.00099 -0.00006 154 4XZ 0.00141 -0.00049 0.00049 0.00036 0.00002 155 4YZ 0.00333 -0.00212 0.00020 0.00163 -0.00010 156 20 H 1S -0.01644 0.00772 -0.00280 -0.00734 -0.00002 157 2S -0.01638 0.01097 -0.00007 -0.01112 0.00057 158 21 H 1S 0.02124 -0.00911 0.00519 0.00660 -0.00057 159 2S 0.03727 -0.01743 0.00884 0.01116 -0.00089 160 22 O 1S -0.00081 0.00027 0.00041 0.00099 -0.00007 161 2S 0.00248 -0.00064 -0.00141 -0.00299 0.00025 162 2PX 0.01723 -0.00598 -0.00487 0.00035 -0.00016 163 2PY 0.02037 -0.01342 -0.00969 0.00863 0.00004 164 2PZ 0.00801 -0.00176 0.00157 -0.00398 0.00014 165 3S -0.00253 0.00025 0.00021 -0.00050 0.00006 166 3PX 0.01011 -0.00347 -0.00385 0.00092 0.00003 167 3PY 0.01439 -0.01092 -0.00656 0.00701 -0.00005 168 3PZ 0.01075 -0.00244 0.00062 -0.00246 0.00007 169 4XX 0.00042 -0.00023 0.00005 0.00022 0.00000 170 4YY 0.00034 -0.00018 -0.00067 0.00014 0.00000 171 4ZZ -0.00016 0.00055 0.00030 -0.00047 0.00007 172 4XY 0.00091 -0.00040 -0.00014 -0.00009 -0.00006 173 4XZ -0.00015 0.00005 0.00004 0.00001 -0.00001 174 4YZ -0.00006 -0.00001 0.00003 -0.00006 0.00004 175 23 O 1S -0.00666 0.00418 -0.00412 -0.00090 0.00039 176 2S 0.00858 -0.00552 0.00928 0.00350 -0.00067 177 2PX 0.05485 -0.03477 0.01849 0.03032 -0.00362 178 2PY 0.05049 -0.02313 0.00310 0.00673 -0.00040 179 2PZ 0.06750 -0.04152 0.00474 0.04287 -0.00057 180 3S 0.03563 -0.03091 0.01503 -0.00248 -0.00156 181 3PX 0.04373 -0.03136 0.01192 0.02063 -0.00261 182 3PY 0.03422 -0.01394 0.00086 0.00485 -0.00022 183 3PZ 0.05176 -0.03107 0.00466 0.03317 -0.00102 184 4XX -0.00041 0.00127 0.00010 0.00083 0.00013 185 4YY -0.00402 0.00184 -0.00055 -0.00020 0.00005 186 4ZZ -0.00075 0.00035 -0.00016 0.00057 0.00001 187 4XY -0.00177 0.00109 -0.00079 -0.00073 0.00017 188 4XZ 0.00130 -0.00029 0.00006 0.00015 0.00006 189 4YZ -0.00191 0.00133 -0.00016 -0.00166 -0.00004 56 57 58 59 60 56 4YY 0.00125 57 4ZZ -0.00040 0.00143 58 4XY -0.00020 0.00006 0.00086 59 4XZ -0.00002 -0.00021 0.00056 0.00088 60 4YZ 0.00013 -0.00063 0.00003 0.00017 0.00089 61 5 H 1S 0.00231 0.00077 -0.00647 -0.00138 -0.00457 62 2S -0.00085 0.00269 -0.00594 -0.00189 -0.00482 63 6 H 1S 0.00194 -0.00061 -0.00002 0.00002 0.00770 64 2S -0.00138 0.00013 0.00031 0.00046 0.00741 65 7 H 1S -0.00517 -0.00226 0.00898 0.01120 0.00515 66 2S -0.00369 -0.00259 0.00767 0.00964 0.00511 67 8 H 1S -0.00563 0.01394 0.00071 -0.00148 -0.01029 68 2S -0.00413 0.01340 -0.00005 -0.00262 -0.00953 69 9 C 1S -0.00020 -0.00017 0.00019 -0.00032 -0.00006 70 2S 0.00033 0.00013 -0.00074 0.00063 0.00051 71 2PX -0.00226 0.00469 0.00082 -0.00076 -0.00168 72 2PY 0.00138 -0.00068 -0.00070 0.00110 -0.00083 73 2PZ 0.00033 -0.00048 0.00053 -0.00009 -0.00078 74 3S 0.00101 0.00167 0.00049 0.00175 0.00086 75 3PX -0.00162 0.00354 0.00043 -0.00033 -0.00118 76 3PY 0.00134 0.00048 0.00024 0.00060 -0.00114 77 3PZ 0.00040 -0.00093 -0.00069 -0.00038 -0.00074 78 4XX 0.00003 -0.00008 0.00000 0.00001 -0.00004 79 4YY -0.00007 0.00007 -0.00005 -0.00007 0.00003 80 4ZZ -0.00003 0.00003 0.00017 0.00001 -0.00005 81 4XY -0.00010 0.00016 -0.00012 -0.00014 0.00005 82 4XZ -0.00005 0.00005 -0.00017 -0.00001 0.00010 83 4YZ 0.00010 -0.00026 -0.00019 0.00022 0.00011 84 10 H 1S -0.00036 0.00065 0.00086 -0.00063 -0.00028 85 2S -0.00067 0.00171 0.00174 -0.00107 -0.00103 86 11 C 1S 0.00024 -0.00203 -0.00015 0.00083 0.00031 87 2S -0.00105 0.00391 0.00062 -0.00207 -0.00095 88 2PX -0.00292 0.00441 -0.00171 -0.00312 0.00054 89 2PY -0.00141 0.00315 0.00144 -0.00239 -0.00026 90 2PZ 0.00268 -0.00713 -0.00216 0.00599 0.00111 91 3S -0.00237 0.00447 -0.00060 -0.00222 -0.00129 92 3PX -0.00187 0.00299 -0.00108 -0.00148 0.00022 93 3PY 0.00000 0.00275 0.00120 -0.00069 -0.00120 94 3PZ 0.00116 -0.00324 -0.00008 0.00228 0.00094 95 4XX 0.00006 -0.00020 0.00002 0.00012 0.00007 96 4YY 0.00028 -0.00005 -0.00014 0.00016 0.00002 97 4ZZ -0.00025 -0.00002 -0.00003 -0.00025 0.00001 98 4XY 0.00005 -0.00017 -0.00009 -0.00005 0.00011 99 4XZ 0.00005 0.00011 0.00015 0.00024 -0.00014 100 4YZ -0.00005 -0.00025 0.00003 0.00024 0.00000 101 12 H 1S 0.00008 -0.00170 -0.00038 0.00152 0.00020 102 2S -0.00024 -0.00298 -0.00080 0.00162 0.00079 103 13 H 1S 0.00621 -0.00137 -0.00485 -0.00014 0.00258 104 2S 0.00669 -0.00148 -0.00269 0.00126 0.00158 105 14 H 1S -0.00010 -0.00064 -0.00157 -0.00025 0.00094 106 2S 0.00041 -0.00177 -0.00217 -0.00086 0.00132 107 15 C 1S 0.00019 0.00035 -0.00048 -0.00108 -0.00008 108 2S -0.00072 -0.00120 0.00118 0.00272 0.00021 109 2PX -0.00296 -0.00395 0.00091 0.00312 -0.00053 110 2PY -0.00079 -0.00095 0.00056 0.00129 -0.00099 111 2PZ -0.00115 -0.00194 0.00089 0.00101 -0.00114 112 3S -0.00158 -0.00187 0.00194 0.00383 0.00237 113 3PX -0.00155 -0.00103 -0.00006 0.00115 -0.00022 114 3PY -0.00008 -0.00094 0.00083 0.00151 -0.00001 115 3PZ -0.00080 -0.00017 0.00075 0.00080 -0.00010 116 4XX -0.00014 -0.00015 -0.00031 -0.00041 -0.00002 117 4YY 0.00023 -0.00001 -0.00007 0.00009 0.00010 118 4ZZ 0.00000 0.00025 0.00017 0.00002 -0.00003 119 4XY 0.00006 -0.00014 -0.00007 0.00014 0.00004 120 4XZ -0.00017 -0.00021 0.00009 0.00010 -0.00001 121 4YZ 0.00010 -0.00007 -0.00006 0.00000 0.00003 122 16 H 1S -0.00004 0.00114 0.00050 0.00063 0.00027 123 2S -0.00012 0.00273 0.00045 -0.00063 -0.00044 124 17 C 1S -0.00002 -0.00038 0.00019 -0.00015 0.00001 125 2S 0.00006 0.00094 -0.00070 0.00009 0.00002 126 2PX -0.00077 0.00083 -0.00041 0.00071 -0.00050 127 2PY 0.00139 -0.00047 0.00073 0.00075 0.00145 128 2PZ 0.00014 0.00092 -0.00040 -0.00027 -0.00021 129 3S 0.00041 0.00238 -0.00173 0.00082 -0.00178 130 3PX -0.00030 0.00084 0.00045 0.00033 -0.00023 131 3PY 0.00120 -0.00047 0.00063 0.00080 0.00114 132 3PZ -0.00040 0.00088 -0.00037 0.00025 -0.00056 133 4XX 0.00005 0.00003 0.00032 -0.00003 -0.00015 134 4YY -0.00002 -0.00003 -0.00007 0.00005 0.00008 135 4ZZ -0.00006 -0.00002 -0.00014 -0.00001 0.00005 136 4XY -0.00005 -0.00012 0.00012 0.00007 -0.00004 137 4XZ -0.00001 0.00002 -0.00007 0.00003 -0.00002 138 4YZ -0.00007 -0.00008 0.00009 0.00006 -0.00006 139 18 H 1S -0.00057 -0.00026 -0.00030 0.00019 -0.00012 140 2S -0.00072 -0.00075 0.00005 0.00049 0.00036 141 19 C 1S -0.00001 -0.00008 0.00004 -0.00011 0.00006 142 2S -0.00019 0.00018 -0.00004 0.00014 -0.00024 143 2PX -0.00028 -0.00014 0.00000 0.00044 -0.00022 144 2PY 0.00036 -0.00001 0.00055 0.00072 0.00002 145 2PZ -0.00014 0.00028 -0.00003 -0.00041 0.00003 146 3S -0.00025 0.00023 -0.00004 0.00029 -0.00035 147 3PX 0.00020 -0.00058 0.00002 0.00026 -0.00001 148 3PY 0.00006 -0.00003 0.00053 0.00043 -0.00004 149 3PZ -0.00013 0.00070 -0.00007 -0.00056 0.00008 150 4XX 0.00009 0.00008 0.00001 -0.00012 0.00002 151 4YY -0.00005 -0.00005 0.00000 0.00009 0.00004 152 4ZZ -0.00002 -0.00003 0.00001 0.00002 -0.00005 153 4XY 0.00004 0.00007 -0.00008 -0.00005 0.00002 154 4XZ -0.00002 -0.00002 0.00000 0.00001 0.00002 155 4YZ 0.00000 0.00002 -0.00006 -0.00008 0.00004 156 20 H 1S -0.00013 -0.00006 0.00001 0.00001 -0.00019 157 2S 0.00010 -0.00102 0.00011 0.00046 -0.00016 158 21 H 1S 0.00030 0.00025 -0.00001 -0.00044 0.00010 159 2S 0.00059 0.00008 0.00000 -0.00068 0.00028 160 22 O 1S -0.00001 0.00003 -0.00028 -0.00003 -0.00001 161 2S -0.00003 -0.00001 0.00068 0.00011 -0.00014 162 2PX 0.00035 0.00025 0.00141 -0.00041 -0.00055 163 2PY -0.00029 -0.00033 0.00006 -0.00037 -0.00026 164 2PZ -0.00029 0.00027 0.00025 0.00031 0.00011 165 3S 0.00015 -0.00008 0.00191 0.00013 0.00074 166 3PX 0.00027 -0.00009 0.00129 -0.00025 -0.00011 167 3PY -0.00036 -0.00004 0.00009 -0.00047 -0.00020 168 3PZ -0.00012 0.00014 0.00016 0.00020 0.00005 169 4XX -0.00002 0.00005 -0.00006 -0.00002 -0.00004 170 4YY -0.00003 0.00002 -0.00002 0.00000 -0.00007 171 4ZZ -0.00005 -0.00003 -0.00002 0.00005 -0.00006 172 4XY 0.00005 0.00000 0.00006 -0.00002 0.00001 173 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00001 174 4YZ -0.00004 0.00001 0.00002 0.00002 -0.00002 175 23 O 1S 0.00019 0.00002 0.00027 0.00029 -0.00006 176 2S -0.00018 0.00018 -0.00052 -0.00057 0.00025 177 2PX 0.00100 0.00218 -0.00127 -0.00288 0.00027 178 2PY -0.00080 -0.00084 0.00000 -0.00018 0.00059 179 2PZ 0.00021 0.00072 -0.00065 -0.00067 0.00103 180 3S -0.00095 0.00030 -0.00170 -0.00187 -0.00032 181 3PX 0.00054 0.00148 -0.00115 -0.00220 -0.00010 182 3PY -0.00042 -0.00065 0.00008 0.00003 0.00048 183 3PZ 0.00044 0.00068 -0.00052 -0.00064 0.00096 184 4XX 0.00001 -0.00002 0.00009 0.00011 0.00001 185 4YY 0.00007 0.00002 -0.00001 0.00002 0.00002 186 4ZZ 0.00001 0.00001 0.00002 0.00002 0.00006 187 4XY -0.00006 -0.00011 0.00005 0.00012 -0.00002 188 4XZ 0.00001 -0.00004 0.00001 0.00001 -0.00001 189 4YZ 0.00003 -0.00002 0.00001 0.00001 -0.00002 61 62 63 64 65 61 5 H 1S 0.21494 62 2S 0.16739 0.14807 63 6 H 1S -0.02463 -0.04646 0.21524 64 2S -0.05031 -0.05212 0.17341 0.16241 65 7 H 1S -0.02765 -0.03112 0.01565 0.02851 0.21494 66 2S -0.03112 -0.03222 0.03049 0.04201 0.16739 67 8 H 1S 0.01565 0.03049 -0.02615 -0.02780 -0.02463 68 2S 0.02851 0.04201 -0.02780 -0.02799 -0.05031 69 9 C 1S 0.00342 0.00368 -0.00783 -0.01065 -0.00059 70 2S -0.00921 -0.00887 0.01844 0.02761 0.00076 71 2PX -0.01659 0.00153 0.00570 0.03784 -0.00522 72 2PY 0.00395 -0.00204 -0.01329 -0.01923 -0.00295 73 2PZ 0.01151 0.02056 -0.02894 -0.05635 -0.00416 74 3S -0.01797 -0.01880 0.02649 0.03464 0.01732 75 3PX -0.00978 0.00599 0.00515 0.02663 -0.00325 76 3PY 0.00279 0.00072 -0.02077 -0.02657 -0.00234 77 3PZ 0.01223 0.01560 -0.01922 -0.02920 -0.01155 78 4XX 0.00114 0.00076 -0.00130 -0.00169 0.00008 79 4YY -0.00047 -0.00032 0.00032 0.00007 -0.00044 80 4ZZ -0.00067 -0.00012 -0.00055 -0.00077 0.00067 81 4XY 0.00002 0.00133 0.00104 0.00222 -0.00095 82 4XZ 0.00099 0.00178 0.00171 0.00174 -0.00031 83 4YZ -0.00067 -0.00124 0.00103 0.00245 0.00041 84 10 H 1S 0.00224 0.00936 -0.00690 -0.01854 -0.00077 85 2S 0.00443 0.01175 -0.01680 -0.03055 -0.00060 86 11 C 1S -0.00059 -0.00095 -0.00020 -0.00051 0.00342 87 2S 0.00076 0.00157 -0.00011 -0.00147 -0.00921 88 2PX -0.00522 0.01948 0.02175 0.05072 -0.01659 89 2PY 0.00295 0.00843 -0.00123 -0.00227 -0.00395 90 2PZ -0.00416 -0.00587 0.00026 0.00547 0.01151 91 3S 0.01732 0.01734 0.00878 0.01188 -0.01797 92 3PX -0.00325 0.01457 0.01774 0.03833 -0.00978 93 3PY 0.00234 0.00467 -0.00958 -0.01244 -0.00279 94 3PZ -0.01155 -0.01053 -0.00144 -0.00101 0.01223 95 4XX 0.00008 -0.00008 -0.00021 -0.00041 0.00114 96 4YY -0.00044 -0.00072 0.00023 0.00020 -0.00047 97 4ZZ 0.00067 0.00102 0.00041 0.00055 -0.00067 98 4XY 0.00095 0.00019 0.00001 -0.00140 -0.00002 99 4XZ -0.00031 -0.00024 0.00013 0.00007 0.00099 100 4YZ -0.00041 -0.00073 0.00129 0.00262 0.00067 101 12 H 1S -0.00077 -0.00068 0.00318 0.00761 0.00224 102 2S -0.00060 -0.00127 0.01053 0.01882 0.00443 103 13 H 1S -0.00607 -0.01181 -0.00620 -0.01338 -0.01352 104 2S -0.01495 -0.01961 -0.01600 -0.02391 -0.01064 105 14 H 1S -0.01352 -0.01336 -0.01089 -0.00987 -0.00607 106 2S -0.01064 -0.01061 -0.00851 -0.00792 -0.01495 107 15 C 1S 0.00060 0.00039 -0.00192 -0.00378 -0.00926 108 2S -0.00170 -0.00216 0.00302 0.00786 0.01998 109 2PX 0.00207 0.00629 0.00587 0.01396 0.02346 110 2PY -0.00298 -0.00334 0.00290 0.01052 0.01361 111 2PZ -0.00187 0.00182 0.00586 0.01261 0.01459 112 3S -0.00532 -0.00528 0.02596 0.03024 0.04394 113 3PX 0.00222 0.00592 0.00403 0.01037 0.00545 114 3PY -0.00638 -0.00565 0.00246 0.00750 0.01661 115 3PZ 0.00118 0.00208 0.00997 0.01119 0.01478 116 4XX 0.00029 0.00084 0.00111 0.00151 -0.00323 117 4YY 0.00013 0.00011 -0.00053 -0.00081 0.00012 118 4ZZ 0.00011 -0.00049 -0.00043 -0.00075 0.00105 119 4XY -0.00062 -0.00134 0.00046 0.00081 0.00087 120 4XZ 0.00007 0.00018 0.00014 0.00027 0.00174 121 4YZ -0.00086 -0.00114 0.00010 0.00061 -0.00004 122 16 H 1S 0.00172 -0.00052 -0.00254 -0.00453 0.00395 123 2S 0.00722 0.00480 -0.00532 -0.01149 -0.00416 124 17 C 1S -0.00926 -0.01161 0.00584 0.00243 0.00060 125 2S 0.01998 0.02856 -0.01210 -0.00764 -0.00170 126 2PX 0.02346 0.05011 -0.01738 -0.01935 0.00207 127 2PY -0.01361 -0.01963 0.00725 -0.00269 0.00298 128 2PZ 0.01459 0.02377 0.00051 -0.01779 -0.00187 129 3S 0.04394 0.05305 -0.03669 -0.02622 -0.00532 130 3PX 0.00545 0.01324 -0.00226 -0.00199 0.00222 131 3PY -0.01661 -0.02068 0.00878 0.00402 0.00638 132 3PZ 0.01478 0.01654 0.00105 -0.00337 0.00118 133 4XX -0.00323 -0.00345 -0.00006 -0.00224 0.00029 134 4YY 0.00012 0.00024 -0.00027 -0.00020 0.00013 135 4ZZ 0.00105 0.00050 0.00051 0.00267 0.00011 136 4XY -0.00087 -0.00151 0.00067 0.00082 0.00062 137 4XZ 0.00174 0.00339 -0.00131 -0.00182 0.00007 138 4YZ 0.00004 0.00012 -0.00007 0.00076 0.00086 139 18 H 1S 0.00395 0.00209 -0.00275 0.01545 0.00172 140 2S -0.00416 -0.01148 0.01325 0.03044 0.00722 141 19 C 1S -0.00020 -0.00061 0.00012 -0.00124 -0.00020 142 2S 0.00106 0.00266 -0.00037 0.00357 0.00106 143 2PX 0.00223 0.00783 -0.00178 0.00198 0.00223 144 2PY -0.00514 -0.00713 0.00226 -0.00128 0.00514 145 2PZ -0.00280 -0.00016 0.00253 0.00004 -0.00280 146 3S 0.00105 0.00456 -0.00012 0.00559 0.00105 147 3PX 0.00119 0.00033 -0.00346 -0.00360 0.00119 148 3PY -0.00408 -0.00556 0.00039 -0.00253 0.00408 149 3PZ -0.00394 -0.00394 0.00278 0.00531 -0.00394 150 4XX -0.00061 -0.00204 0.00029 0.00039 -0.00061 151 4YY 0.00052 0.00091 -0.00042 -0.00007 0.00052 152 4ZZ 0.00020 0.00101 0.00016 -0.00059 0.00020 153 4XY 0.00058 0.00118 -0.00017 -0.00054 -0.00058 154 4XZ 0.00020 -0.00002 -0.00010 -0.00012 0.00020 155 4YZ 0.00045 0.00090 0.00000 -0.00061 -0.00045 156 20 H 1S -0.00003 0.00403 0.00102 -0.00170 -0.00003 157 2S 0.00329 0.00715 -0.00213 -0.01147 0.00329 158 21 H 1S -0.00236 -0.00864 0.00089 0.00108 -0.00236 159 2S -0.00407 -0.01413 -0.00024 -0.00110 -0.00407 160 22 O 1S 0.00309 0.00397 -0.00134 0.00092 -0.00093 161 2S -0.00538 -0.00811 0.00148 -0.00297 0.00252 162 2PX -0.01946 -0.04265 0.00818 0.01341 0.00076 163 2PY -0.00079 -0.00304 0.00157 0.00309 -0.00080 164 2PZ -0.00417 -0.01516 -0.00317 0.01847 0.00130 165 3S -0.02486 -0.02633 0.01341 0.00221 0.00584 166 3PX -0.01889 -0.03412 0.00884 0.01279 0.00164 167 3PY -0.00208 -0.00305 0.00220 0.00301 -0.00170 168 3PZ -0.00343 -0.01385 -0.00330 0.01266 0.00078 169 4XX 0.00135 0.00120 -0.00060 -0.00021 -0.00017 170 4YY 0.00041 0.00047 -0.00065 -0.00028 -0.00009 171 4ZZ 0.00064 0.00063 -0.00069 -0.00009 0.00030 172 4XY -0.00091 -0.00194 0.00052 0.00043 -0.00003 173 4XZ 0.00021 0.00013 -0.00005 -0.00015 0.00003 174 4YZ 0.00001 -0.00024 -0.00020 0.00068 0.00017 175 23 O 1S -0.00093 -0.00225 0.00024 0.00007 0.00309 176 2S 0.00252 0.00571 0.00045 0.00080 -0.00538 177 2PX 0.00076 0.00016 0.00099 0.00197 -0.01946 178 2PY 0.00080 -0.00101 0.00073 -0.00388 0.00079 179 2PZ 0.00130 -0.00092 -0.00083 -0.00083 -0.00417 180 3S 0.00584 0.01217 -0.00496 -0.00168 -0.02486 181 3PX 0.00164 0.00196 -0.00260 -0.00191 -0.01889 182 3PY 0.00170 -0.00006 -0.00012 -0.00458 0.00208 183 3PZ 0.00078 -0.00171 -0.00067 -0.00136 -0.00343 184 4XX -0.00017 -0.00043 0.00024 0.00049 0.00135 185 4YY -0.00009 0.00000 0.00044 0.00070 0.00041 186 4ZZ 0.00030 0.00026 0.00024 -0.00021 0.00064 187 4XY 0.00003 0.00007 0.00004 0.00012 0.00091 188 4XZ 0.00003 -0.00009 -0.00004 -0.00002 0.00021 189 4YZ -0.00017 -0.00024 -0.00004 -0.00021 -0.00001 66 67 68 69 70 66 2S 0.14807 67 8 H 1S -0.04646 0.21524 68 2S -0.05212 0.17341 0.16241 69 9 C 1S -0.00095 -0.00020 -0.00051 2.05401 70 2S 0.00157 -0.00011 -0.00147 -0.06265 0.32541 71 2PX 0.01948 0.02175 0.05072 -0.00034 -0.00015 72 2PY -0.00843 0.00123 0.00227 -0.00293 0.00477 73 2PZ -0.00587 0.00026 0.00547 -0.00321 -0.00266 74 3S 0.01734 0.00878 0.01188 -0.16916 0.26089 75 3PX 0.01457 0.01774 0.03833 -0.00017 -0.00006 76 3PY -0.00467 0.00958 0.01244 0.00404 -0.02293 77 3PZ -0.01053 -0.00144 -0.00101 0.00135 0.00882 78 4XX -0.00008 -0.00021 -0.00041 -0.01087 -0.01584 79 4YY -0.00072 0.00023 0.00020 -0.01749 -0.00159 80 4ZZ 0.00102 0.00041 0.00055 -0.01883 0.00061 81 4XY -0.00019 -0.00001 0.00140 -0.00014 0.00028 82 4XZ -0.00024 0.00013 0.00007 0.00057 -0.00126 83 4YZ 0.00073 -0.00129 -0.00262 0.00261 -0.00502 84 10 H 1S -0.00068 0.00318 0.00761 -0.06212 0.11653 85 2S -0.00127 0.01053 0.01882 -0.01589 0.03021 86 11 C 1S 0.00368 -0.00783 -0.01065 0.01989 -0.03862 87 2S -0.00887 0.01844 0.02761 -0.03862 0.06535 88 2PX 0.00153 0.00570 0.03784 -0.00061 0.00006 89 2PY 0.00204 0.01329 0.01923 0.08550 -0.17123 90 2PZ 0.02056 -0.02894 -0.05635 -0.00145 0.00873 91 3S -0.01880 0.02649 0.03464 -0.00175 0.02836 92 3PX 0.00599 0.00515 0.02663 0.00020 0.00002 93 3PY -0.00072 0.02077 0.02657 0.01281 -0.04311 94 3PZ 0.01560 -0.01922 -0.02920 -0.00142 -0.00152 95 4XX 0.00076 -0.00130 -0.00169 0.00243 -0.00494 96 4YY -0.00032 0.00032 0.00007 -0.00592 0.01068 97 4ZZ -0.00012 -0.00055 -0.00077 0.00371 -0.00824 98 4XY -0.00133 -0.00104 -0.00222 -0.00001 0.00007 99 4XZ 0.00178 0.00171 0.00174 -0.00016 0.00033 100 4YZ 0.00124 -0.00103 -0.00245 0.00030 0.00014 101 12 H 1S 0.00936 -0.00690 -0.01854 0.01298 -0.02619 102 2S 0.01175 -0.01680 -0.03055 0.01528 -0.02532 103 13 H 1S -0.01336 -0.01089 -0.00988 -0.00771 0.01679 104 2S -0.01061 -0.00851 -0.00793 -0.00989 0.02201 105 14 H 1S -0.01181 -0.00620 -0.01338 0.00923 -0.01872 106 2S -0.01961 -0.01600 -0.02391 0.00950 -0.01897 107 15 C 1S -0.01161 0.00584 0.00243 -0.00181 0.00395 108 2S 0.02856 -0.01210 -0.00763 0.00385 -0.00561 109 2PX 0.05011 -0.01738 -0.01935 0.00327 -0.00476 110 2PY 0.01963 -0.00725 0.00269 -0.00412 0.00771 111 2PZ 0.02377 0.00051 -0.01779 0.00384 -0.00585 112 3S 0.05305 -0.03669 -0.02622 0.00580 -0.01863 113 3PX 0.01324 -0.00226 -0.00199 0.00213 -0.00191 114 3PY 0.02068 -0.00878 -0.00402 -0.00253 0.00779 115 3PZ 0.01654 0.00105 -0.00337 -0.00003 -0.00453 116 4XX -0.00345 -0.00006 -0.00224 0.00015 -0.00005 117 4YY 0.00024 -0.00027 -0.00020 -0.00014 0.00030 118 4ZZ 0.00050 0.00051 0.00267 -0.00007 -0.00003 119 4XY 0.00151 -0.00067 -0.00082 -0.00029 0.00071 120 4XZ 0.00339 -0.00131 -0.00182 0.00043 -0.00083 121 4YZ -0.00012 0.00007 -0.00076 -0.00010 0.00071 122 16 H 1S 0.00209 -0.00275 0.01545 -0.00069 -0.00036 123 2S -0.01148 0.01325 0.03044 -0.00107 -0.00211 124 17 C 1S 0.00039 -0.00192 -0.00378 -0.00271 0.00418 125 2S -0.00216 0.00302 0.00786 0.00444 -0.01394 126 2PX 0.00629 0.00587 0.01396 0.00716 -0.01632 127 2PY 0.00335 -0.00290 -0.01052 -0.00043 0.00374 128 2PZ 0.00182 0.00586 0.01261 0.01026 -0.02620 129 3S -0.00528 0.02596 0.03024 0.01131 -0.00891 130 3PX 0.00592 0.00403 0.01037 0.00526 -0.01571 131 3PY 0.00565 -0.00246 -0.00750 -0.00139 0.00780 132 3PZ 0.00208 0.00997 0.01119 0.00932 -0.00988 133 4XX 0.00084 0.00111 0.00151 0.00065 -0.00156 134 4YY 0.00011 -0.00053 -0.00081 0.00022 -0.00110 135 4ZZ -0.00049 -0.00043 -0.00075 -0.00226 0.00383 136 4XY 0.00134 -0.00046 -0.00081 -0.00028 0.00078 137 4XZ 0.00018 0.00014 0.00027 -0.00037 0.00133 138 4YZ 0.00114 -0.00010 -0.00061 -0.00029 0.00089 139 18 H 1S -0.00052 -0.00254 -0.00453 -0.00726 0.01532 140 2S 0.00480 -0.00532 -0.01149 -0.00994 0.02389 141 19 C 1S -0.00061 0.00012 -0.00124 -0.00042 0.00109 142 2S 0.00266 -0.00037 0.00357 0.00047 -0.00270 143 2PX 0.00783 -0.00178 0.00198 0.00010 -0.00213 144 2PY 0.00713 -0.00225 0.00128 0.00028 0.00094 145 2PZ -0.00016 0.00253 0.00004 0.00265 -0.00612 146 3S 0.00456 -0.00012 0.00559 0.00157 -0.00091 147 3PX 0.00033 -0.00346 -0.00360 0.00163 0.00022 148 3PY 0.00556 -0.00039 0.00253 0.00084 -0.00119 149 3PZ -0.00394 0.00278 0.00531 0.00050 -0.00288 150 4XX -0.00204 0.00029 0.00039 -0.00038 0.00005 151 4YY 0.00091 -0.00042 -0.00007 -0.00013 0.00015 152 4ZZ 0.00101 0.00016 -0.00059 0.00022 0.00004 153 4XY -0.00118 0.00017 0.00054 -0.00003 0.00048 154 4XZ -0.00002 -0.00010 -0.00012 -0.00031 0.00023 155 4YZ -0.00090 0.00000 0.00061 0.00007 0.00031 156 20 H 1S 0.00403 0.00102 -0.00170 0.00144 -0.00316 157 2S 0.00715 -0.00213 -0.01147 0.00320 -0.00228 158 21 H 1S -0.00864 0.00089 0.00108 -0.00061 0.00071 159 2S -0.01413 -0.00024 -0.00110 -0.00049 0.00079 160 22 O 1S -0.00225 0.00024 0.00007 -0.00049 0.00173 161 2S 0.00571 0.00045 0.00080 0.00147 -0.00255 162 2PX 0.00016 0.00099 0.00197 0.00258 -0.01443 163 2PY 0.00101 -0.00073 0.00388 0.00115 -0.00214 164 2PZ -0.00092 -0.00083 -0.00083 -0.00136 -0.01335 165 3S 0.01217 -0.00496 -0.00168 -0.00028 -0.01124 166 3PX 0.00196 -0.00260 -0.00191 0.00078 -0.01128 167 3PY 0.00006 0.00012 0.00458 0.00085 -0.00369 168 3PZ -0.00171 -0.00067 -0.00136 -0.00190 -0.00751 169 4XX -0.00044 0.00024 0.00049 0.00017 -0.00026 170 4YY 0.00000 0.00044 0.00070 0.00006 0.00044 171 4ZZ 0.00026 0.00024 -0.00021 -0.00028 0.00154 172 4XY -0.00007 -0.00004 -0.00012 0.00012 -0.00072 173 4XZ -0.00009 -0.00004 -0.00002 -0.00010 -0.00018 174 4YZ 0.00024 0.00004 0.00021 -0.00004 -0.00070 175 23 O 1S 0.00397 -0.00134 0.00092 0.00024 -0.00018 176 2S -0.00811 0.00148 -0.00297 -0.00029 0.00076 177 2PX -0.04265 0.00818 0.01341 -0.00098 0.00234 178 2PY 0.00304 -0.00157 -0.00309 0.00068 -0.00094 179 2PZ -0.01516 -0.00317 0.01847 -0.00118 0.00335 180 3S -0.02633 0.01341 0.00221 -0.00210 0.00117 181 3PX -0.03412 0.00884 0.01279 -0.00074 0.00243 182 3PY 0.00305 -0.00220 -0.00301 0.00158 -0.00102 183 3PZ -0.01384 -0.00330 0.01266 -0.00181 0.00344 184 4XX 0.00120 -0.00060 -0.00021 0.00027 0.00021 185 4YY 0.00047 -0.00065 -0.00028 -0.00001 0.00026 186 4ZZ 0.00063 -0.00069 -0.00009 0.00019 0.00019 187 4XY 0.00194 -0.00052 -0.00043 -0.00003 0.00011 188 4XZ 0.00013 -0.00005 -0.00015 0.00002 0.00007 189 4YZ 0.00024 0.00020 -0.00068 0.00014 -0.00003 71 72 73 74 75 71 2PX 0.33893 72 2PY 0.00068 0.42653 73 2PZ -0.00558 -0.00608 0.40320 74 3S 0.00902 -0.01897 0.01574 0.26067 75 3PX 0.23322 -0.00086 0.00787 0.00486 0.16356 76 3PY -0.00149 0.13636 0.01476 -0.01440 -0.00118 77 3PZ 0.00387 0.00571 0.13040 -0.00227 0.00763 78 4XX -0.00023 -0.00029 -0.00048 -0.01175 -0.00028 79 4YY -0.00038 0.01147 0.00423 -0.00237 -0.00013 80 4ZZ -0.00024 -0.01819 -0.00027 0.00248 0.00008 81 4XY 0.01311 -0.00030 0.00209 0.00044 0.00945 82 4XZ -0.00130 0.00150 -0.00021 -0.00139 -0.00023 83 4YZ 0.00221 0.00387 -0.01727 -0.00691 0.00093 84 10 H 1S -0.01627 -0.15013 0.21548 0.11618 -0.00416 85 2S -0.01454 -0.12933 0.19512 0.04691 -0.00343 86 11 C 1S -0.00061 -0.08550 -0.00145 -0.00175 0.00020 87 2S 0.00006 0.17123 0.00872 0.02836 0.00002 88 2PX 0.31742 -0.00090 0.01915 0.00477 0.22239 89 2PY 0.00090 -0.31408 -0.01012 -0.13075 0.00165 90 2PZ 0.01915 0.01013 0.02816 -0.01583 0.01236 91 3S 0.00477 0.13075 -0.01584 -0.01842 0.00401 92 3PX 0.22239 -0.00165 0.01236 0.00401 0.15694 93 3PY 0.00225 -0.08874 0.00203 -0.02129 0.00236 94 3PZ 0.01357 0.01895 0.02767 -0.00690 0.00922 95 4XX -0.00063 -0.00696 0.00126 -0.00296 -0.00044 96 4YY 0.00004 0.00498 -0.00086 0.01002 -0.00002 97 4ZZ -0.00006 -0.01234 0.00024 -0.00807 0.00001 98 4XY -0.01478 -0.00002 -0.00001 -0.00037 -0.01027 99 4XZ 0.00088 0.00047 0.00004 0.00083 0.00097 100 4YZ -0.00011 0.00090 -0.01454 -0.00309 -0.00059 101 12 H 1S 0.00052 -0.04248 -0.02043 -0.04548 -0.00099 102 2S 0.00206 -0.07995 -0.05375 -0.04182 -0.00080 103 13 H 1S 0.00115 0.02967 -0.00131 0.05161 0.00096 104 2S 0.00013 0.05410 -0.01045 0.04664 0.00008 105 14 H 1S -0.00138 0.03348 0.02121 -0.06012 -0.00120 106 2S -0.00492 0.06096 0.03591 -0.05736 -0.00374 107 15 C 1S -0.01256 0.00135 -0.00608 0.00499 -0.00939 108 2S 0.03328 -0.00431 0.01003 -0.01767 0.02431 109 2PX 0.03936 -0.01028 0.00712 -0.02655 0.03207 110 2PY 0.01006 -0.01020 -0.01867 0.02714 0.01120 111 2PZ 0.04478 -0.01078 0.00947 -0.02455 0.03724 112 3S 0.05050 -0.00343 0.03971 -0.03953 0.03714 113 3PX 0.02638 -0.01530 -0.00061 -0.01517 0.02020 114 3PY 0.01784 -0.00473 -0.01560 0.02152 0.01502 115 3PZ 0.01331 0.00000 0.01248 -0.00743 0.01283 116 4XX 0.00100 -0.00115 -0.00012 -0.00043 0.00035 117 4YY 0.00223 0.00162 0.00104 0.00096 0.00165 118 4ZZ -0.00412 -0.00124 -0.00123 0.00130 -0.00284 119 4XY 0.00104 0.00049 -0.00054 0.00085 0.00054 120 4XZ 0.00037 -0.00147 0.00015 -0.00141 0.00040 121 4YZ 0.00176 -0.00042 -0.00068 0.00120 0.00103 122 16 H 1S -0.01887 0.00004 -0.00311 0.00980 -0.01375 123 2S -0.04360 0.00052 -0.00059 0.01218 -0.02985 124 17 C 1S -0.00428 -0.00185 -0.00797 0.00420 -0.00669 125 2S 0.01293 0.00499 0.02608 -0.00214 0.01685 126 2PX 0.00359 0.00481 0.03112 -0.01423 0.01417 127 2PY 0.00079 0.00431 -0.00079 -0.01736 -0.00582 128 2PZ -0.00310 0.00996 0.03379 -0.03857 0.01077 129 3S 0.03941 0.00155 0.02608 0.01763 0.03566 130 3PX 0.01669 -0.00537 0.04007 0.00673 0.01395 131 3PY -0.01129 -0.00060 -0.01843 0.00745 -0.01113 132 3PZ -0.00045 0.00694 0.00494 -0.01067 0.00405 133 4XX 0.00152 0.00038 0.00357 -0.00331 0.00154 134 4YY 0.00263 0.00166 0.00339 -0.00330 0.00156 135 4ZZ -0.00322 -0.00375 -0.00911 0.00672 -0.00305 136 4XY 0.00129 -0.00140 -0.00224 -0.00007 0.00051 137 4XZ -0.00184 -0.00197 -0.00397 -0.00253 -0.00017 138 4YZ 0.00088 -0.00066 -0.00117 0.00137 0.00063 139 18 H 1S 0.00179 -0.01302 -0.02934 0.03764 -0.00326 140 2S -0.01573 -0.01941 -0.06159 0.04494 -0.01889 141 19 C 1S -0.00580 0.00115 0.00047 -0.00036 -0.00432 142 2S 0.01630 -0.00327 -0.00167 0.00565 0.01183 143 2PX 0.00836 -0.00350 -0.00358 0.00911 0.00687 144 2PY 0.00268 0.00048 0.00200 -0.01585 0.00280 145 2PZ 0.02286 -0.00051 0.00036 -0.01207 0.01490 146 3S 0.02810 -0.00084 -0.00452 0.00573 0.02163 147 3PX -0.02596 0.00127 -0.00195 0.00636 -0.01844 148 3PY 0.00097 0.00135 0.00242 -0.00913 0.00213 149 3PZ 0.03105 0.00265 -0.00123 0.00145 0.01905 150 4XX -0.00205 0.00048 0.00030 0.00156 -0.00185 151 4YY -0.00061 -0.00003 -0.00041 0.00068 -0.00069 152 4ZZ 0.00086 -0.00029 -0.00030 -0.00247 0.00126 153 4XY -0.00048 -0.00006 -0.00031 -0.00267 0.00021 154 4XZ -0.00167 0.00003 -0.00031 0.00016 -0.00130 155 4YZ -0.00078 0.00000 0.00009 -0.00201 0.00027 156 20 H 1S 0.01136 -0.00175 -0.00004 -0.01060 0.00959 157 2S -0.03075 -0.00569 0.00382 -0.02069 -0.01764 158 21 H 1S -0.00826 0.00187 0.00170 0.00369 -0.00759 159 2S -0.02955 0.00480 0.00133 0.00828 -0.02479 160 22 O 1S -0.00323 -0.00089 -0.00292 0.00579 -0.00077 161 2S 0.00694 0.00376 0.00310 -0.01165 0.00195 162 2PX 0.01839 0.00376 0.01363 0.03180 0.00251 163 2PY 0.00157 -0.00301 0.00365 0.01623 0.00769 164 2PZ 0.01340 0.00253 -0.00007 0.07662 -0.01224 165 3S 0.02130 -0.00279 0.02804 -0.02221 0.00885 166 3PX 0.01259 -0.00043 0.01409 0.02774 0.00002 167 3PY 0.01084 -0.00268 0.00844 0.00759 0.01233 168 3PZ 0.00764 0.00196 -0.00281 0.05489 -0.01094 169 4XX -0.00028 0.00086 0.00011 0.00055 0.00004 170 4YY 0.00125 0.00082 -0.00064 0.00064 0.00133 171 4ZZ -0.00130 0.00001 -0.00294 0.00131 -0.00107 172 4XY 0.00051 0.00031 0.00098 0.00107 -0.00002 173 4XZ -0.00161 0.00001 0.00032 0.00079 -0.00122 174 4YZ 0.00103 -0.00002 0.00003 0.00291 0.00002 175 23 O 1S -0.00130 0.00036 0.00030 -0.00246 -0.00015 176 2S 0.00171 0.00155 -0.00068 0.00761 -0.00039 177 2PX -0.00016 -0.00203 -0.00244 -0.00005 0.00202 178 2PY -0.00632 0.00419 0.00427 -0.00388 -0.00303 179 2PZ 0.00138 -0.00048 0.00065 -0.02022 0.00595 180 3S 0.01484 -0.01054 -0.00592 0.00431 0.00551 181 3PX -0.00159 -0.00469 -0.00463 -0.00446 0.00061 182 3PY -0.01508 0.00497 0.00308 -0.00480 -0.00896 183 3PZ -0.00444 0.00085 -0.00037 -0.01085 -0.00018 184 4XX 0.00073 0.00051 -0.00009 0.00019 0.00072 185 4YY 0.00117 0.00096 0.00009 0.00097 0.00083 186 4ZZ -0.00245 0.00099 -0.00035 0.00003 -0.00151 187 4XY 0.00008 -0.00006 -0.00021 0.00083 0.00009 188 4XZ -0.00087 -0.00014 -0.00010 -0.00044 -0.00044 189 4YZ -0.00065 0.00024 0.00011 0.00054 -0.00067 76 77 78 79 80 76 3PY 0.05538 77 3PZ 0.00568 0.05078 78 4XX 0.00111 -0.00055 0.00091 79 4YY 0.00291 0.00136 0.00013 0.00087 80 4ZZ -0.00491 0.00004 0.00008 -0.00052 0.00126 81 4XY -0.00017 0.00105 -0.00005 0.00000 0.00002 82 4XZ 0.00039 0.00007 0.00003 0.00006 -0.00006 83 4YZ 0.00034 -0.00474 0.00031 0.00003 -0.00021 84 10 H 1S -0.04551 0.06871 -0.00591 -0.00228 0.00728 85 2S -0.02993 0.05809 -0.00212 -0.00188 0.00645 86 11 C 1S -0.01281 -0.00142 0.00243 -0.00592 0.00371 87 2S 0.04311 -0.00152 -0.00494 0.01068 -0.00824 88 2PX -0.00225 0.01357 -0.00063 0.00004 -0.00006 89 2PY -0.08874 -0.01895 0.00696 -0.00498 0.01234 90 2PZ -0.00202 0.02767 0.00126 -0.00086 0.00023 91 3S 0.02129 -0.00690 -0.00296 0.01002 -0.00807 92 3PX -0.00236 0.00922 -0.00044 -0.00002 0.00001 93 3PY -0.01728 -0.00681 0.00152 -0.00168 0.00440 94 3PZ 0.00681 0.01516 0.00051 0.00026 -0.00021 95 4XX -0.00152 0.00051 0.00032 -0.00043 0.00033 96 4YY 0.00168 0.00026 -0.00043 -0.00008 -0.00009 97 4ZZ -0.00440 -0.00021 0.00033 -0.00009 0.00046 98 4XY 0.00010 -0.00024 0.00001 0.00001 0.00001 99 4XZ 0.00026 -0.00005 -0.00001 -0.00003 0.00000 100 4YZ -0.00132 -0.00400 0.00005 -0.00006 -0.00001 101 12 H 1S -0.02115 -0.00327 0.00113 0.00142 0.00146 102 2S -0.03565 -0.01227 0.00162 -0.00156 0.00314 103 13 H 1S 0.03057 0.00028 -0.00014 -0.00110 -0.00086 104 2S 0.03876 0.00015 -0.00033 -0.00096 -0.00132 105 14 H 1S -0.00075 0.01703 0.00027 0.00674 -0.00368 106 2S 0.00577 0.02143 0.00059 0.00694 -0.00599 107 15 C 1S 0.00087 -0.00405 -0.00014 -0.00003 0.00025 108 2S -0.00734 0.00993 0.00049 0.00027 -0.00032 109 2PX -0.01496 0.01446 0.00028 0.00000 0.00030 110 2PY -0.00610 -0.01579 -0.00071 -0.00148 0.00186 111 2PZ -0.02032 0.00886 0.00044 -0.00029 0.00053 112 3S -0.01286 0.02226 0.00095 0.00178 -0.00161 113 3PX -0.01249 0.00573 0.00016 -0.00038 0.00038 114 3PY 0.00103 -0.00968 -0.00041 -0.00148 0.00157 115 3PZ -0.00511 0.00441 0.00021 -0.00004 0.00015 116 4XX -0.00153 -0.00005 0.00001 -0.00007 0.00007 117 4YY 0.00173 0.00082 0.00003 -0.00003 -0.00003 118 4ZZ 0.00003 -0.00154 -0.00007 0.00007 0.00001 119 4XY -0.00024 0.00003 0.00003 0.00004 -0.00015 120 4XZ -0.00081 0.00046 0.00002 0.00005 0.00003 121 4YZ -0.00087 -0.00065 0.00000 0.00005 -0.00013 122 16 H 1S 0.00786 -0.00473 -0.00028 0.00000 0.00032 123 2S 0.01087 -0.00746 -0.00043 0.00000 0.00065 124 17 C 1S -0.00074 -0.00501 -0.00054 0.00009 -0.00136 125 2S 0.00961 0.00881 0.00047 -0.00085 0.00198 126 2PX 0.01341 0.01689 -0.00059 -0.00184 0.00476 127 2PY 0.00545 0.01138 0.00054 0.00086 -0.00196 128 2PZ 0.02929 0.02890 0.00039 -0.00209 0.00457 129 3S 0.01619 0.00621 0.00056 -0.00199 0.00209 130 3PX 0.00712 0.00711 0.00023 -0.00091 0.00155 131 3PY 0.00505 -0.00457 0.00002 -0.00030 -0.00032 132 3PZ 0.01098 0.00585 0.00021 -0.00097 0.00129 133 4XX 0.00156 0.00261 0.00005 -0.00007 0.00034 134 4YY -0.00016 0.00202 0.00007 0.00029 -0.00032 135 4ZZ -0.00258 -0.00522 -0.00015 -0.00015 -0.00004 136 4XY -0.00109 -0.00025 0.00002 -0.00015 -0.00006 137 4XZ -0.00058 0.00068 -0.00013 -0.00014 0.00047 138 4YZ -0.00125 -0.00094 -0.00001 -0.00006 0.00000 139 18 H 1S -0.01886 -0.02642 -0.00041 0.00005 -0.00124 140 2S -0.02420 -0.03924 -0.00070 -0.00037 -0.00161 141 19 C 1S -0.00033 0.00069 -0.00030 0.00004 -0.00009 142 2S -0.00023 -0.00397 0.00018 -0.00030 0.00023 143 2PX -0.00261 -0.00511 0.00033 -0.00025 0.00028 144 2PY -0.00400 0.00944 0.00004 -0.00022 -0.00007 145 2PZ 0.00048 0.00627 0.00132 -0.00030 -0.00063 146 3S -0.00049 -0.00376 0.00010 -0.00024 0.00031 147 3PX -0.00008 -0.00439 0.00012 -0.00008 -0.00011 148 3PY 0.00110 0.00507 0.00009 0.00012 0.00009 149 3PZ 0.00154 -0.00133 0.00051 -0.00014 -0.00076 150 4XX 0.00045 -0.00104 0.00000 -0.00001 -0.00007 151 4YY -0.00010 -0.00043 -0.00006 0.00000 -0.00006 152 4ZZ -0.00028 0.00148 0.00005 0.00002 0.00011 153 4XY -0.00093 0.00116 -0.00004 0.00000 0.00006 154 4XZ 0.00003 -0.00019 -0.00001 -0.00001 -0.00003 155 4YZ -0.00002 0.00097 -0.00003 0.00006 0.00010 156 20 H 1S -0.00053 0.00619 0.00080 -0.00016 0.00014 157 2S -0.00223 0.01228 0.00065 -0.00002 0.00079 158 21 H 1S 0.00225 -0.00292 -0.00023 0.00001 -0.00027 159 2S 0.00351 -0.00649 -0.00014 0.00002 -0.00078 160 22 O 1S -0.00004 -0.00463 -0.00009 0.00021 0.00043 161 2S 0.00050 0.00868 0.00024 -0.00033 -0.00091 162 2PX 0.01090 -0.01572 0.00147 -0.00080 -0.00178 163 2PY 0.00752 -0.00938 0.00000 0.00077 0.00134 164 2PZ 0.01212 -0.04213 0.00063 -0.00133 -0.00292 165 3S 0.00030 0.01985 0.00051 -0.00036 -0.00093 166 3PX 0.00687 -0.01296 0.00097 -0.00054 -0.00122 167 3PY 0.00502 -0.00352 0.00007 0.00056 0.00101 168 3PZ 0.00718 -0.03090 0.00044 -0.00075 -0.00251 169 4XX 0.00064 -0.00023 0.00000 -0.00006 0.00004 170 4YY 0.00045 -0.00049 -0.00003 0.00009 0.00004 171 4ZZ -0.00070 -0.00121 -0.00005 0.00000 -0.00006 172 4XY 0.00080 -0.00037 0.00009 -0.00001 -0.00007 173 4XZ 0.00053 -0.00029 -0.00001 -0.00004 0.00003 174 4YZ 0.00047 -0.00161 0.00004 -0.00008 -0.00007 175 23 O 1S -0.00027 0.00227 0.00012 -0.00001 0.00001 176 2S 0.00152 -0.00598 -0.00049 -0.00006 -0.00013 177 2PX -0.00545 -0.00529 0.00004 -0.00053 0.00058 178 2PY 0.01018 0.00195 0.00004 0.00087 -0.00044 179 2PZ -0.00627 0.00579 -0.00020 0.00023 -0.00046 180 3S -0.00315 -0.00605 -0.00042 -0.00033 -0.00014 181 3PX -0.00541 -0.00219 -0.00002 -0.00044 0.00060 182 3PY 0.00758 0.00172 0.00001 0.00080 -0.00041 183 3PZ -0.00285 0.00238 -0.00024 0.00024 -0.00039 184 4XX -0.00011 -0.00021 -0.00002 -0.00001 0.00000 185 4YY 0.00006 -0.00014 -0.00002 -0.00002 0.00000 186 4ZZ 0.00062 0.00001 -0.00001 0.00003 -0.00001 187 4XY 0.00032 -0.00022 -0.00003 -0.00001 0.00002 188 4XZ -0.00041 0.00001 0.00000 0.00001 0.00000 189 4YZ 0.00040 -0.00004 0.00000 0.00003 -0.00001 81 82 83 84 85 81 4XY 0.00068 82 4XZ 0.00012 0.00030 83 4YZ -0.00006 0.00005 0.00167 84 10 H 1S 0.00092 -0.00111 -0.01425 0.21556 85 2S 0.00082 -0.00077 -0.01328 0.16947 0.15352 86 11 C 1S 0.00001 -0.00016 -0.00030 0.01298 0.01528 87 2S -0.00007 0.00033 -0.00014 -0.02619 -0.02532 88 2PX 0.01478 0.00088 0.00011 0.00052 0.00206 89 2PY -0.00002 -0.00047 0.00090 0.04248 0.07995 90 2PZ 0.00001 0.00004 0.01454 -0.02043 -0.05375 91 3S 0.00037 0.00083 0.00309 -0.04548 -0.04182 92 3PX 0.01027 0.00097 0.00059 -0.00099 -0.00080 93 3PY 0.00010 -0.00026 -0.00132 0.02115 0.03565 94 3PZ 0.00024 -0.00005 0.00400 -0.00328 -0.01227 95 4XX -0.00001 -0.00001 -0.00005 0.00113 0.00162 96 4YY -0.00001 -0.00003 0.00006 0.00142 -0.00156 97 4ZZ -0.00001 0.00000 0.00001 0.00146 0.00314 98 4XY -0.00055 0.00005 -0.00013 0.00069 0.00068 99 4XZ -0.00005 0.00003 -0.00001 -0.00006 -0.00012 100 4YZ -0.00013 0.00001 0.00128 -0.00932 -0.00963 101 12 H 1S -0.00069 -0.00006 0.00932 -0.02176 -0.02617 102 2S -0.00068 -0.00012 0.00963 -0.02617 -0.03360 103 13 H 1S -0.00012 0.00003 0.00192 -0.00996 -0.01776 104 2S -0.00031 -0.00005 0.00247 -0.02070 -0.02685 105 14 H 1S -0.00025 0.00042 0.00567 -0.02040 -0.02383 106 2S -0.00019 0.00060 0.00337 -0.02086 -0.02463 107 15 C 1S -0.00009 -0.00018 -0.00008 -0.00034 0.00065 108 2S 0.00039 0.00009 0.00090 -0.00055 -0.00454 109 2PX 0.00029 0.00052 0.00091 0.00035 -0.00649 110 2PY 0.00094 -0.00018 0.00031 -0.00023 0.00180 111 2PZ -0.00011 0.00055 0.00121 0.00012 -0.00730 112 3S 0.00163 0.00082 0.00060 0.00693 0.00183 113 3PX 0.00088 0.00032 0.00161 -0.00088 -0.00668 114 3PY 0.00092 0.00007 0.00072 -0.00280 -0.00222 115 3PZ 0.00011 0.00067 -0.00028 0.00380 0.00231 116 4XX 0.00008 -0.00002 0.00014 -0.00005 -0.00052 117 4YY 0.00009 0.00006 0.00012 -0.00032 -0.00062 118 4ZZ -0.00012 -0.00006 -0.00032 0.00084 0.00182 119 4XY -0.00010 -0.00008 0.00018 -0.00083 -0.00166 120 4XZ -0.00010 0.00001 -0.00016 0.00053 0.00080 121 4YZ -0.00008 -0.00014 0.00014 -0.00055 -0.00136 122 16 H 1S 0.00035 -0.00003 -0.00127 0.00356 0.00980 123 2S -0.00029 0.00027 -0.00287 0.00898 0.01946 124 17 C 1S -0.00107 -0.00100 0.00012 -0.00266 -0.00384 125 2S 0.00213 0.00273 -0.00082 0.00913 0.01407 126 2PX 0.00317 0.00373 -0.00181 0.01674 0.02716 127 2PY -0.00182 -0.00115 0.00079 -0.00632 -0.01238 128 2PZ 0.00345 0.00555 -0.00126 0.01336 0.02999 129 3S 0.00284 0.00253 -0.00018 0.00905 0.01223 130 3PX 0.00166 0.00116 -0.00225 0.02052 0.02636 131 3PY -0.00141 -0.00065 0.00120 -0.00884 -0.01177 132 3PZ 0.00113 0.00223 0.00021 -0.00150 0.00445 133 4XX 0.00003 -0.00014 -0.00019 0.00189 0.00300 134 4YY 0.00005 -0.00003 0.00007 -0.00002 -0.00056 135 4ZZ -0.00018 -0.00008 0.00028 -0.00225 -0.00329 136 4XY -0.00008 -0.00014 -0.00003 -0.00047 -0.00092 137 4XZ 0.00008 0.00019 0.00013 -0.00043 -0.00033 138 4YZ -0.00011 -0.00013 -0.00004 -0.00013 -0.00060 139 18 H 1S -0.00109 -0.00176 0.00093 -0.00846 -0.01633 140 2S -0.00238 -0.00209 0.00224 -0.02087 -0.03090 141 19 C 1S -0.00027 -0.00017 0.00002 0.00033 -0.00065 142 2S 0.00081 0.00035 0.00005 -0.00073 0.00149 143 2PX 0.00045 0.00037 0.00001 -0.00105 0.00152 144 2PY -0.00019 -0.00044 -0.00023 0.00131 -0.00094 145 2PZ 0.00070 -0.00026 0.00008 -0.00356 -0.00032 146 3S 0.00143 0.00050 0.00003 -0.00250 -0.00019 147 3PX -0.00106 -0.00002 -0.00010 -0.00031 0.00030 148 3PY -0.00008 -0.00016 -0.00018 0.00091 0.00138 149 3PZ 0.00115 -0.00027 0.00023 -0.00436 -0.00292 150 4XX -0.00009 -0.00002 0.00002 0.00001 -0.00008 151 4YY -0.00002 0.00001 0.00000 -0.00016 -0.00037 152 4ZZ 0.00003 0.00002 -0.00003 0.00005 0.00031 153 4XY 0.00005 0.00001 0.00002 0.00005 -0.00036 154 4XZ -0.00007 -0.00001 -0.00001 -0.00002 -0.00012 155 4YZ 0.00006 0.00006 -0.00001 0.00031 0.00027 156 20 H 1S 0.00038 0.00009 -0.00006 -0.00087 0.00183 157 2S -0.00141 0.00009 -0.00035 0.00444 0.00585 158 21 H 1S -0.00036 -0.00019 0.00005 0.00047 -0.00066 159 2S -0.00136 -0.00052 0.00006 -0.00043 -0.00196 160 22 O 1S 0.00005 0.00024 0.00018 -0.00056 -0.00002 161 2S -0.00008 -0.00044 -0.00024 -0.00061 -0.00149 162 2PX -0.00039 -0.00086 -0.00029 -0.00039 0.00553 163 2PY 0.00048 0.00083 -0.00017 0.00419 0.00997 164 2PZ -0.00020 -0.00012 0.00054 -0.00892 -0.00393 165 3S 0.00022 -0.00141 -0.00173 0.01228 0.01188 166 3PX -0.00039 -0.00090 -0.00064 0.00312 0.00743 167 3PY 0.00082 0.00051 -0.00033 0.00536 0.00978 168 3PZ -0.00050 -0.00048 0.00056 -0.00782 -0.00568 169 4XX 0.00009 0.00016 0.00000 -0.00016 0.00012 170 4YY 0.00005 0.00004 0.00007 -0.00049 -0.00030 171 4ZZ -0.00012 -0.00007 0.00010 -0.00109 -0.00146 172 4XY -0.00004 -0.00002 -0.00002 0.00006 0.00033 173 4XZ -0.00001 0.00008 -0.00002 0.00025 0.00046 174 4YZ 0.00003 0.00002 0.00000 -0.00025 0.00014 175 23 O 1S -0.00020 0.00007 -0.00015 0.00014 -0.00013 176 2S 0.00045 -0.00003 0.00021 -0.00045 0.00067 177 2PX 0.00119 0.00004 0.00072 -0.00028 -0.00151 178 2PY -0.00008 0.00005 -0.00017 0.00076 0.00292 179 2PZ 0.00096 0.00008 0.00037 0.00062 -0.00504 180 3S 0.00089 -0.00047 0.00138 -0.00229 -0.00447 181 3PX 0.00082 -0.00007 0.00073 -0.00053 -0.00230 182 3PY -0.00047 0.00016 -0.00032 0.00046 0.00240 183 3PZ 0.00059 -0.00002 0.00021 0.00042 -0.00329 184 4XX 0.00001 0.00002 0.00001 -0.00016 -0.00024 185 4YY 0.00006 0.00004 -0.00003 -0.00014 -0.00013 186 4ZZ -0.00004 0.00004 -0.00012 0.00000 0.00041 187 4XY -0.00001 0.00001 -0.00005 0.00013 0.00029 188 4XZ -0.00007 0.00000 0.00002 -0.00004 -0.00027 189 4YZ -0.00007 -0.00002 -0.00001 -0.00004 0.00006 86 87 88 89 90 86 11 C 1S 2.05401 87 2S -0.06265 0.32541 88 2PX -0.00034 -0.00015 0.33893 89 2PY 0.00293 -0.00477 -0.00068 0.42653 90 2PZ -0.00321 -0.00266 -0.00558 0.00608 0.40320 91 3S -0.16916 0.26089 0.00903 0.01897 0.01574 92 3PX -0.00017 -0.00006 0.23322 0.00086 0.00787 93 3PY -0.00404 0.02293 0.00149 0.13636 -0.01476 94 3PZ 0.00135 0.00882 0.00387 -0.00571 0.13041 95 4XX -0.01087 -0.01584 -0.00023 0.00029 -0.00048 96 4YY -0.01749 -0.00159 -0.00038 -0.01147 0.00423 97 4ZZ -0.01883 0.00061 -0.00024 0.01819 -0.00027 98 4XY 0.00014 -0.00027 -0.01311 -0.00030 -0.00209 99 4XZ 0.00057 -0.00126 -0.00130 -0.00150 -0.00021 100 4YZ -0.00261 0.00502 -0.00221 0.00387 0.01727 101 12 H 1S -0.06212 0.11653 -0.01627 0.15013 0.21548 102 2S -0.01589 0.03021 -0.01454 0.12933 0.19511 103 13 H 1S 0.00923 -0.01872 -0.00138 -0.03348 0.02121 104 2S 0.00950 -0.01897 -0.00492 -0.06096 0.03591 105 14 H 1S -0.00771 0.01679 0.00115 -0.02967 -0.00131 106 2S -0.00989 0.02201 0.00013 -0.05410 -0.01045 107 15 C 1S -0.00271 0.00418 -0.00428 0.00185 -0.00797 108 2S 0.00444 -0.01394 0.01293 -0.00499 0.02608 109 2PX 0.00716 -0.01632 0.00359 -0.00481 0.03112 110 2PY 0.00043 -0.00374 -0.00079 0.00431 0.00079 111 2PZ 0.01026 -0.02620 -0.00310 -0.00996 0.03379 112 3S 0.01131 -0.00891 0.03941 -0.00155 0.02608 113 3PX 0.00526 -0.01571 0.01669 0.00537 0.04007 114 3PY 0.00139 -0.00780 0.01129 -0.00060 0.01843 115 3PZ 0.00932 -0.00988 -0.00045 -0.00694 0.00494 116 4XX 0.00065 -0.00156 0.00152 -0.00038 0.00357 117 4YY 0.00022 -0.00110 0.00263 -0.00166 0.00339 118 4ZZ -0.00226 0.00383 -0.00322 0.00375 -0.00911 119 4XY 0.00028 -0.00078 -0.00129 -0.00140 0.00224 120 4XZ -0.00037 0.00133 -0.00184 0.00197 -0.00397 121 4YZ 0.00029 -0.00089 -0.00088 -0.00066 0.00117 122 16 H 1S -0.00726 0.01532 0.00179 0.01302 -0.02934 123 2S -0.00994 0.02389 -0.01573 0.01941 -0.06159 124 17 C 1S -0.00181 0.00395 -0.01256 -0.00135 -0.00608 125 2S 0.00385 -0.00561 0.03328 0.00431 0.01003 126 2PX 0.00327 -0.00476 0.03936 0.01028 0.00712 127 2PY 0.00412 -0.00771 -0.01006 -0.01020 0.01867 128 2PZ 0.00384 -0.00585 0.04478 0.01078 0.00947 129 3S 0.00580 -0.01863 0.05050 0.00343 0.03971 130 3PX 0.00213 -0.00191 0.02638 0.01530 -0.00061 131 3PY 0.00253 -0.00779 -0.01784 -0.00473 0.01560 132 3PZ -0.00003 -0.00453 0.01331 0.00000 0.01248 133 4XX 0.00015 -0.00005 0.00100 0.00115 -0.00012 134 4YY -0.00014 0.00030 0.00223 -0.00162 0.00104 135 4ZZ -0.00007 -0.00003 -0.00412 0.00124 -0.00123 136 4XY 0.00029 -0.00071 -0.00104 0.00049 0.00054 137 4XZ 0.00043 -0.00083 0.00037 0.00147 0.00015 138 4YZ 0.00010 -0.00071 -0.00176 -0.00042 0.00068 139 18 H 1S -0.00069 -0.00036 -0.01887 -0.00004 -0.00311 140 2S -0.00107 -0.00211 -0.04360 -0.00052 -0.00059 141 19 C 1S -0.00042 0.00109 -0.00580 -0.00115 0.00047 142 2S 0.00047 -0.00270 0.01630 0.00327 -0.00167 143 2PX 0.00010 -0.00213 0.00836 0.00350 -0.00358 144 2PY -0.00028 -0.00094 -0.00268 0.00048 -0.00200 145 2PZ 0.00265 -0.00612 0.02286 0.00051 0.00036 146 3S 0.00157 -0.00091 0.02810 0.00084 -0.00452 147 3PX 0.00163 0.00022 -0.02596 -0.00127 -0.00195 148 3PY -0.00084 0.00119 -0.00097 0.00135 -0.00242 149 3PZ 0.00050 -0.00288 0.03105 -0.00265 -0.00123 150 4XX -0.00038 0.00005 -0.00205 -0.00048 0.00030 151 4YY -0.00013 0.00015 -0.00061 0.00003 -0.00041 152 4ZZ 0.00022 0.00004 0.00086 0.00029 -0.00030 153 4XY 0.00003 -0.00048 0.00048 -0.00006 0.00031 154 4XZ -0.00031 0.00023 -0.00167 -0.00003 -0.00031 155 4YZ -0.00007 -0.00031 0.00078 0.00000 -0.00009 156 20 H 1S 0.00144 -0.00316 0.01136 0.00175 -0.00004 157 2S 0.00320 -0.00227 -0.03075 0.00569 0.00382 158 21 H 1S -0.00061 0.00071 -0.00826 -0.00187 0.00170 159 2S -0.00049 0.00079 -0.02955 -0.00480 0.00133 160 22 O 1S 0.00024 -0.00018 -0.00130 -0.00036 0.00030 161 2S -0.00029 0.00076 0.00171 -0.00155 -0.00068 162 2PX -0.00098 0.00235 -0.00016 0.00203 -0.00244 163 2PY -0.00068 0.00094 0.00632 0.00419 -0.00427 164 2PZ -0.00118 0.00335 0.00138 0.00048 0.00065 165 3S -0.00210 0.00117 0.01484 0.01054 -0.00592 166 3PX -0.00074 0.00243 -0.00159 0.00469 -0.00463 167 3PY -0.00158 0.00102 0.01508 0.00497 -0.00308 168 3PZ -0.00181 0.00344 -0.00444 -0.00085 -0.00037 169 4XX 0.00027 0.00021 0.00073 -0.00051 -0.00009 170 4YY -0.00001 0.00026 0.00117 -0.00096 0.00009 171 4ZZ 0.00019 0.00019 -0.00245 -0.00099 -0.00035 172 4XY 0.00003 -0.00011 -0.00008 -0.00006 0.00021 173 4XZ 0.00002 0.00007 -0.00087 0.00014 -0.00010 174 4YZ -0.00014 0.00003 0.00065 0.00024 -0.00011 175 23 O 1S -0.00049 0.00173 -0.00323 0.00089 -0.00292 176 2S 0.00147 -0.00255 0.00694 -0.00376 0.00310 177 2PX 0.00258 -0.01443 0.01839 -0.00376 0.01363 178 2PY -0.00115 0.00213 -0.00157 -0.00301 -0.00365 179 2PZ -0.00136 -0.01335 0.01340 -0.00253 -0.00007 180 3S -0.00028 -0.01124 0.02130 0.00279 0.02804 181 3PX 0.00078 -0.01128 0.01259 0.00043 0.01409 182 3PY -0.00085 0.00369 -0.01084 -0.00268 -0.00844 183 3PZ -0.00190 -0.00751 0.00764 -0.00196 -0.00281 184 4XX 0.00017 -0.00026 -0.00028 -0.00086 0.00011 185 4YY 0.00006 0.00044 0.00125 -0.00082 -0.00063 186 4ZZ -0.00028 0.00154 -0.00130 -0.00001 -0.00294 187 4XY -0.00012 0.00072 -0.00051 0.00031 -0.00098 188 4XZ -0.00010 -0.00018 -0.00161 -0.00001 0.00032 189 4YZ 0.00004 0.00070 -0.00103 -0.00002 -0.00003 91 92 93 94 95 91 3S 0.26067 92 3PX 0.00487 0.16356 93 3PY 0.01440 0.00118 0.05538 94 3PZ -0.00227 0.00763 -0.00568 0.05079 95 4XX -0.01175 -0.00028 -0.00111 -0.00055 0.00091 96 4YY -0.00237 -0.00013 -0.00291 0.00136 0.00013 97 4ZZ 0.00248 0.00008 0.00491 0.00004 0.00008 98 4XY -0.00044 -0.00945 -0.00017 -0.00105 0.00005 99 4XZ -0.00139 -0.00023 -0.00039 0.00007 0.00003 100 4YZ 0.00691 -0.00093 0.00034 0.00474 -0.00031 101 12 H 1S 0.11618 -0.00416 0.04551 0.06871 -0.00591 102 2S 0.04691 -0.00343 0.02993 0.05809 -0.00212 103 13 H 1S -0.06012 -0.00120 0.00075 0.01703 0.00027 104 2S -0.05736 -0.00374 -0.00577 0.02143 0.00059 105 14 H 1S 0.05161 0.00096 -0.03057 0.00028 -0.00014 106 2S 0.04664 0.00008 -0.03876 0.00015 -0.00033 107 15 C 1S 0.00420 -0.00669 0.00074 -0.00501 -0.00054 108 2S -0.00214 0.01685 -0.00961 0.00881 0.00047 109 2PX -0.01423 0.01417 -0.01341 0.01689 -0.00059 110 2PY 0.01736 0.00582 0.00545 -0.01138 -0.00054 111 2PZ -0.03858 0.01077 -0.02928 0.02890 0.00039 112 3S 0.01763 0.03566 -0.01619 0.00621 0.00056 113 3PX 0.00673 0.01395 -0.00712 0.00711 0.00023 114 3PY -0.00745 0.01113 0.00505 0.00457 -0.00002 115 3PZ -0.01067 0.00405 -0.01098 0.00585 0.00021 116 4XX -0.00331 0.00154 -0.00156 0.00261 0.00005 117 4YY -0.00330 0.00156 0.00016 0.00202 0.00007 118 4ZZ 0.00672 -0.00305 0.00258 -0.00522 -0.00015 119 4XY 0.00007 -0.00051 -0.00109 0.00025 -0.00002 120 4XZ -0.00253 -0.00017 0.00058 0.00068 -0.00013 121 4YZ -0.00137 -0.00063 -0.00125 0.00094 0.00001 122 16 H 1S 0.03764 -0.00326 0.01886 -0.02642 -0.00041 123 2S 0.04494 -0.01889 0.02420 -0.03924 -0.00070 124 17 C 1S 0.00499 -0.00939 -0.00087 -0.00405 -0.00014 125 2S -0.01767 0.02431 0.00734 0.00993 0.00049 126 2PX -0.02655 0.03207 0.01496 0.01446 0.00028 127 2PY -0.02715 -0.01120 -0.00610 0.01579 0.00071 128 2PZ -0.02455 0.03724 0.02032 0.00886 0.00044 129 3S -0.03953 0.03714 0.01286 0.02226 0.00095 130 3PX -0.01517 0.02020 0.01249 0.00573 0.00016 131 3PY -0.02152 -0.01502 0.00103 0.00968 0.00041 132 3PZ -0.00743 0.01283 0.00511 0.00441 0.00021 133 4XX -0.00043 0.00035 0.00153 -0.00005 0.00001 134 4YY 0.00096 0.00165 -0.00173 0.00082 0.00003 135 4ZZ 0.00130 -0.00284 -0.00003 -0.00154 -0.00007 136 4XY -0.00085 -0.00054 -0.00024 -0.00003 -0.00003 137 4XZ -0.00141 0.00040 0.00081 0.00046 0.00002 138 4YZ -0.00120 -0.00103 -0.00087 0.00065 0.00000 139 18 H 1S 0.00980 -0.01375 -0.00786 -0.00473 -0.00028 140 2S 0.01218 -0.02985 -0.01087 -0.00746 -0.00043 141 19 C 1S -0.00036 -0.00432 0.00033 0.00069 -0.00030 142 2S 0.00565 0.01183 0.00023 -0.00397 0.00018 143 2PX 0.00911 0.00687 0.00261 -0.00511 0.00033 144 2PY 0.01585 -0.00280 -0.00400 -0.00944 -0.00004 145 2PZ -0.01207 0.01490 -0.00048 0.00627 0.00132 146 3S 0.00573 0.02163 0.00048 -0.00376 0.00010 147 3PX 0.00636 -0.01844 0.00008 -0.00439 0.00012 148 3PY 0.00913 -0.00213 0.00110 -0.00507 -0.00009 149 3PZ 0.00145 0.01905 -0.00154 -0.00133 0.00051 150 4XX 0.00156 -0.00185 -0.00045 -0.00104 0.00000 151 4YY 0.00068 -0.00069 0.00010 -0.00043 -0.00006 152 4ZZ -0.00248 0.00126 0.00029 0.00148 0.00005 153 4XY 0.00267 -0.00021 -0.00093 -0.00116 0.00004 154 4XZ 0.00016 -0.00130 -0.00003 -0.00019 -0.00001 155 4YZ 0.00201 -0.00027 -0.00002 -0.00097 0.00003 156 20 H 1S -0.01060 0.00959 0.00053 0.00619 0.00080 157 2S -0.02069 -0.01763 0.00224 0.01228 0.00065 158 21 H 1S 0.00369 -0.00759 -0.00225 -0.00292 -0.00023 159 2S 0.00828 -0.02479 -0.00351 -0.00649 -0.00014 160 22 O 1S -0.00246 -0.00015 0.00027 0.00227 0.00012 161 2S 0.00761 -0.00039 -0.00152 -0.00598 -0.00049 162 2PX -0.00005 0.00202 0.00545 -0.00529 0.00004 163 2PY 0.00388 0.00304 0.01018 -0.00195 -0.00004 164 2PZ -0.02022 0.00595 0.00627 0.00579 -0.00020 165 3S 0.00431 0.00551 0.00315 -0.00605 -0.00042 166 3PX -0.00446 0.00061 0.00541 -0.00219 -0.00002 167 3PY 0.00480 0.00896 0.00758 -0.00172 -0.00001 168 3PZ -0.01085 -0.00018 0.00285 0.00238 -0.00024 169 4XX 0.00019 0.00072 0.00011 -0.00021 -0.00002 170 4YY 0.00097 0.00083 -0.00006 -0.00014 -0.00002 171 4ZZ 0.00003 -0.00151 -0.00062 0.00001 -0.00001 172 4XY -0.00083 -0.00009 0.00032 0.00022 0.00003 173 4XZ -0.00044 -0.00044 0.00041 0.00001 0.00000 174 4YZ -0.00054 0.00067 0.00040 0.00004 0.00000 175 23 O 1S 0.00579 -0.00077 0.00004 -0.00463 -0.00009 176 2S -0.01165 0.00195 -0.00050 0.00868 0.00024 177 2PX 0.03180 0.00251 -0.01090 -0.01572 0.00147 178 2PY -0.01622 -0.00769 0.00752 0.00938 0.00000 179 2PZ 0.07662 -0.01224 -0.01212 -0.04213 0.00063 180 3S -0.02221 0.00885 -0.00030 0.01985 0.00051 181 3PX 0.02774 0.00002 -0.00688 -0.01296 0.00097 182 3PY -0.00759 -0.01233 0.00502 0.00352 -0.00007 183 3PZ 0.05489 -0.01094 -0.00718 -0.03090 0.00044 184 4XX 0.00055 0.00004 -0.00064 -0.00023 0.00000 185 4YY 0.00064 0.00133 -0.00045 -0.00049 -0.00003 186 4ZZ 0.00131 -0.00107 0.00070 -0.00121 -0.00005 187 4XY -0.00107 0.00002 0.00080 0.00037 -0.00009 188 4XZ 0.00079 -0.00122 -0.00053 -0.00029 -0.00001 189 4YZ -0.00291 -0.00002 0.00047 0.00161 -0.00004 96 97 98 99 100 96 4YY 0.00087 97 4ZZ -0.00052 0.00126 98 4XY 0.00000 -0.00002 0.00068 99 4XZ 0.00006 -0.00006 -0.00012 0.00030 100 4YZ -0.00003 0.00021 -0.00006 -0.00005 0.00167 101 12 H 1S -0.00228 0.00728 -0.00092 -0.00111 0.01425 102 2S -0.00188 0.00645 -0.00082 -0.00077 0.01328 103 13 H 1S 0.00674 -0.00368 0.00025 0.00042 -0.00567 104 2S 0.00694 -0.00599 0.00019 0.00060 -0.00337 105 14 H 1S -0.00110 -0.00086 0.00012 0.00003 -0.00192 106 2S -0.00096 -0.00132 0.00031 -0.00005 -0.00247 107 15 C 1S 0.00009 -0.00136 0.00107 -0.00100 -0.00012 108 2S -0.00085 0.00198 -0.00213 0.00273 0.00082 109 2PX -0.00184 0.00476 -0.00317 0.00373 0.00181 110 2PY -0.00086 0.00196 -0.00182 0.00115 0.00079 111 2PZ -0.00209 0.00457 -0.00345 0.00555 0.00126 112 3S -0.00199 0.00209 -0.00284 0.00253 0.00018 113 3PX -0.00091 0.00155 -0.00166 0.00116 0.00225 114 3PY 0.00030 0.00032 -0.00141 0.00065 0.00120 115 3PZ -0.00097 0.00129 -0.00112 0.00223 -0.00021 116 4XX -0.00007 0.00034 -0.00003 -0.00014 0.00019 117 4YY 0.00029 -0.00032 -0.00005 -0.00003 -0.00007 118 4ZZ -0.00015 -0.00004 0.00018 -0.00008 -0.00028 119 4XY 0.00015 0.00006 -0.00008 0.00014 -0.00003 120 4XZ -0.00014 0.00047 -0.00008 0.00019 -0.00013 121 4YZ 0.00006 0.00000 -0.00011 0.00013 -0.00004 122 16 H 1S 0.00005 -0.00124 0.00109 -0.00176 -0.00093 123 2S -0.00037 -0.00161 0.00238 -0.00209 -0.00224 124 17 C 1S -0.00003 0.00025 0.00009 -0.00018 0.00008 125 2S 0.00027 -0.00032 -0.00039 0.00009 -0.00090 126 2PX 0.00000 0.00030 -0.00029 0.00052 -0.00091 127 2PY 0.00148 -0.00186 0.00094 0.00018 0.00031 128 2PZ -0.00029 0.00053 0.00011 0.00055 -0.00121 129 3S 0.00178 -0.00161 -0.00163 0.00082 -0.00060 130 3PX -0.00038 0.00038 -0.00088 0.00032 -0.00161 131 3PY 0.00148 -0.00157 0.00092 -0.00007 0.00072 132 3PZ -0.00004 0.00015 -0.00011 0.00067 0.00028 133 4XX -0.00007 0.00007 -0.00008 -0.00002 -0.00014 134 4YY -0.00003 -0.00003 -0.00009 0.00006 -0.00012 135 4ZZ 0.00007 0.00001 0.00012 -0.00006 0.00032 136 4XY -0.00004 0.00015 -0.00010 0.00008 0.00018 137 4XZ 0.00005 0.00003 0.00010 0.00001 0.00016 138 4YZ -0.00005 0.00013 -0.00008 0.00014 0.00014 139 18 H 1S 0.00000 0.00032 -0.00035 -0.00003 0.00127 140 2S 0.00000 0.00065 0.00029 0.00027 0.00287 141 19 C 1S 0.00004 -0.00009 0.00027 -0.00017 -0.00002 142 2S -0.00030 0.00023 -0.00081 0.00035 -0.00005 143 2PX -0.00025 0.00028 -0.00045 0.00037 -0.00001 144 2PY 0.00022 0.00007 -0.00019 0.00044 -0.00023 145 2PZ -0.00030 -0.00063 -0.00070 -0.00026 -0.00008 146 3S -0.00024 0.00031 -0.00143 0.00050 -0.00003 147 3PX -0.00008 -0.00011 0.00106 -0.00002 0.00010 148 3PY -0.00012 -0.00009 -0.00008 0.00016 -0.00018 149 3PZ -0.00014 -0.00076 -0.00115 -0.00027 -0.00023 150 4XX -0.00001 -0.00007 0.00009 -0.00002 -0.00002 151 4YY 0.00000 -0.00006 0.00002 0.00001 0.00000 152 4ZZ 0.00002 0.00011 -0.00003 0.00002 0.00003 153 4XY 0.00000 -0.00006 0.00005 -0.00001 0.00002 154 4XZ -0.00001 -0.00003 0.00007 -0.00001 0.00001 155 4YZ -0.00006 -0.00010 0.00006 -0.00006 -0.00001 156 20 H 1S -0.00016 0.00014 -0.00038 0.00009 0.00006 157 2S -0.00002 0.00079 0.00141 0.00009 0.00035 158 21 H 1S 0.00001 -0.00027 0.00036 -0.00019 -0.00005 159 2S 0.00002 -0.00078 0.00136 -0.00052 -0.00006 160 22 O 1S -0.00001 0.00001 0.00020 0.00007 0.00015 161 2S -0.00006 -0.00013 -0.00045 -0.00003 -0.00021 162 2PX -0.00053 0.00058 -0.00119 0.00004 -0.00072 163 2PY -0.00087 0.00044 -0.00008 -0.00005 -0.00017 164 2PZ 0.00023 -0.00046 -0.00096 0.00008 -0.00037 165 3S -0.00033 -0.00014 -0.00089 -0.00047 -0.00138 166 3PX -0.00044 0.00060 -0.00082 -0.00007 -0.00073 167 3PY -0.00080 0.00041 -0.00047 -0.00016 -0.00032 168 3PZ 0.00024 -0.00039 -0.00059 -0.00002 -0.00021 169 4XX -0.00001 0.00000 -0.00001 0.00002 -0.00001 170 4YY -0.00002 0.00000 -0.00006 0.00004 0.00003 171 4ZZ 0.00003 -0.00001 0.00004 0.00004 0.00012 172 4XY 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 173 4XZ 0.00001 0.00000 0.00007 0.00000 -0.00002 174 4YZ -0.00003 0.00001 -0.00007 0.00002 -0.00001 175 23 O 1S 0.00021 0.00043 -0.00005 0.00024 -0.00018 176 2S -0.00033 -0.00091 0.00008 -0.00044 0.00024 177 2PX -0.00080 -0.00178 0.00039 -0.00086 0.00029 178 2PY -0.00077 -0.00134 0.00048 -0.00083 -0.00017 179 2PZ -0.00133 -0.00292 0.00020 -0.00012 -0.00054 180 3S -0.00036 -0.00093 -0.00022 -0.00141 0.00173 181 3PX -0.00054 -0.00122 0.00039 -0.00090 0.00064 182 3PY -0.00056 -0.00101 0.00082 -0.00051 -0.00033 183 3PZ -0.00075 -0.00251 0.00050 -0.00048 -0.00056 184 4XX -0.00006 0.00004 -0.00009 0.00016 0.00000 185 4YY 0.00009 0.00004 -0.00005 0.00004 -0.00007 186 4ZZ 0.00000 -0.00006 0.00012 -0.00007 -0.00010 187 4XY 0.00001 0.00007 -0.00004 0.00002 -0.00002 188 4XZ -0.00004 0.00003 0.00001 0.00008 0.00002 189 4YZ 0.00008 0.00007 0.00003 -0.00002 0.00000 101 102 103 104 105 101 12 H 1S 0.21556 102 2S 0.16947 0.15352 103 13 H 1S -0.02040 -0.02383 0.21796 104 2S -0.02086 -0.02463 0.17369 0.16020 105 14 H 1S -0.00996 -0.01776 0.00057 -0.00174 0.21796 106 2S -0.02070 -0.02685 -0.00174 0.00050 0.17369 107 15 C 1S -0.00266 -0.00384 0.00759 0.01082 -0.00681 108 2S 0.00913 0.01407 -0.01768 -0.02156 0.01375 109 2PX 0.01674 0.02716 -0.02608 -0.03836 0.00413 110 2PY 0.00632 0.01238 -0.02498 -0.05954 -0.03427 111 2PZ 0.01336 0.02999 -0.01022 -0.02249 0.00224 112 3S 0.00905 0.01223 -0.04052 -0.04236 0.04639 113 3PX 0.02052 0.02636 -0.02331 -0.02497 0.00167 114 3PY 0.00884 0.01177 -0.00183 -0.01147 -0.03071 115 3PZ -0.00150 0.00445 -0.00797 -0.01300 -0.00249 116 4XX 0.00189 0.00300 -0.00131 -0.00328 -0.00078 117 4YY -0.00002 -0.00056 0.00663 0.00828 0.00036 118 4ZZ -0.00225 -0.00329 -0.00195 -0.00277 -0.00056 119 4XY 0.00047 0.00092 0.00461 0.00183 0.00162 120 4XZ -0.00043 -0.00033 0.00011 -0.00124 0.00046 121 4YZ 0.00013 0.00060 0.00389 0.00297 0.00116 122 16 H 1S -0.00846 -0.01633 -0.01465 -0.01717 -0.00661 123 2S -0.02087 -0.03090 -0.01550 -0.01673 -0.01461 124 17 C 1S -0.00034 0.00065 -0.00681 -0.00966 0.00759 125 2S -0.00055 -0.00454 0.01375 0.01975 -0.01768 126 2PX 0.00035 -0.00649 0.00413 0.01159 -0.02608 127 2PY 0.00023 -0.00180 0.03428 0.06708 0.02498 128 2PZ 0.00012 -0.00730 0.00224 0.01322 -0.01022 129 3S 0.00693 0.00183 0.04639 0.05582 -0.04052 130 3PX -0.00088 -0.00668 0.00167 0.00255 -0.02331 131 3PY 0.00280 0.00222 0.03071 0.04596 0.00183 132 3PZ 0.00380 0.00231 -0.00249 0.00024 -0.00797 133 4XX -0.00005 -0.00052 -0.00078 -0.00069 -0.00131 134 4YY -0.00032 -0.00062 0.00036 0.00120 0.00663 135 4ZZ 0.00084 0.00182 -0.00056 -0.00209 -0.00195 136 4XY 0.00083 0.00166 -0.00162 -0.00149 -0.00461 137 4XZ 0.00053 0.00080 0.00046 0.00153 0.00011 138 4YZ 0.00055 0.00136 -0.00116 -0.00162 -0.00389 139 18 H 1S 0.00356 0.00980 -0.00661 -0.02014 -0.01465 140 2S 0.00898 0.01946 -0.01461 -0.02958 -0.01550 141 19 C 1S 0.00033 -0.00065 0.00072 0.00382 0.00072 142 2S -0.00073 0.00149 -0.00265 -0.01176 -0.00265 143 2PX -0.00105 0.00152 0.00018 -0.00855 0.00018 144 2PY -0.00131 0.00094 0.00501 -0.00272 -0.00501 145 2PZ -0.00356 -0.00032 0.00263 0.01293 0.00263 146 3S -0.00250 -0.00019 -0.00458 -0.01446 -0.00458 147 3PX -0.00031 0.00030 -0.00116 -0.00538 -0.00116 148 3PY -0.00091 -0.00138 -0.00052 -0.00029 0.00052 149 3PZ -0.00436 -0.00292 0.00104 0.00478 0.00104 150 4XX 0.00001 -0.00008 -0.00057 -0.00119 -0.00057 151 4YY -0.00016 -0.00037 0.00037 0.00118 0.00037 152 4ZZ 0.00005 0.00031 0.00024 0.00062 0.00024 153 4XY -0.00005 0.00036 0.00014 -0.00017 -0.00014 154 4XZ -0.00002 -0.00012 -0.00031 0.00012 -0.00031 155 4YZ -0.00031 -0.00027 -0.00060 0.00039 0.00060 156 20 H 1S -0.00087 0.00183 0.00137 0.00430 0.00137 157 2S 0.00444 0.00585 0.00278 0.00868 0.00278 158 21 H 1S 0.00047 -0.00066 -0.00267 -0.00404 -0.00267 159 2S -0.00043 -0.00196 -0.00242 -0.00243 -0.00242 160 22 O 1S 0.00014 -0.00013 0.00017 -0.00120 0.00233 161 2S -0.00045 0.00067 -0.00189 0.00070 -0.00486 162 2PX -0.00028 -0.00151 -0.00876 -0.02390 -0.01522 163 2PY -0.00076 -0.00292 -0.01093 -0.01366 0.00565 164 2PZ 0.00062 -0.00504 0.00496 -0.00316 -0.00451 165 3S -0.00229 -0.00447 0.00059 0.01026 -0.00955 166 3PX -0.00053 -0.00230 -0.00675 -0.01757 -0.01271 167 3PY -0.00046 -0.00240 -0.01021 -0.01216 0.00342 168 3PZ 0.00042 -0.00329 0.00437 -0.00231 -0.00095 169 4XX -0.00016 -0.00024 -0.00061 -0.00094 -0.00103 170 4YY -0.00014 -0.00013 -0.00047 -0.00092 0.00143 171 4ZZ 0.00000 0.00041 -0.00050 -0.00068 0.00017 172 4XY -0.00013 -0.00029 0.00060 0.00075 -0.00007 173 4XZ -0.00004 -0.00027 0.00017 0.00010 0.00006 174 4YZ 0.00004 -0.00006 -0.00042 -0.00097 -0.00096 175 23 O 1S -0.00056 -0.00002 0.00233 -0.00525 0.00017 176 2S -0.00061 -0.00149 -0.00486 0.01018 -0.00189 177 2PX -0.00039 0.00553 -0.01522 -0.01957 -0.00876 178 2PY -0.00419 -0.00997 -0.00565 0.02880 0.01093 179 2PZ -0.00892 -0.00393 -0.00451 -0.00259 0.00496 180 3S 0.01228 0.01188 -0.00955 0.01910 0.00059 181 3PX 0.00312 0.00744 -0.01271 -0.01506 -0.00675 182 3PY -0.00536 -0.00978 -0.00342 0.02026 0.01021 183 3PZ -0.00782 -0.00568 -0.00095 0.00205 0.00437 184 4XX -0.00016 0.00012 -0.00103 -0.00154 -0.00061 185 4YY -0.00049 -0.00030 0.00143 -0.00087 -0.00047 186 4ZZ -0.00109 -0.00146 0.00017 0.00012 -0.00050 187 4XY -0.00006 -0.00033 0.00007 0.00001 -0.00060 188 4XZ 0.00025 0.00046 0.00006 -0.00024 0.00017 189 4YZ 0.00025 -0.00014 0.00096 0.00121 0.00042 106 107 108 109 110 106 2S 0.16020 107 15 C 1S -0.00966 2.05238 108 2S 0.01975 -0.05884 0.32791 109 2PX 0.01159 -0.01374 0.02727 0.33701 110 2PY -0.06708 0.00319 -0.00507 0.03180 0.41023 111 2PZ 0.01322 0.00833 -0.00991 0.03425 -0.02194 112 3S 0.05582 -0.19261 0.28714 0.05949 -0.03748 113 3PX 0.00255 -0.02077 0.04056 0.10514 0.01735 114 3PY -0.04596 0.01430 -0.01576 0.02828 0.16455 115 3PZ 0.00024 -0.00174 -0.01128 0.01596 -0.00820 116 4XX -0.00069 -0.01375 -0.00686 -0.01271 0.00912 117 4YY 0.00120 -0.01450 -0.00637 0.00266 -0.01865 118 4ZZ -0.00209 -0.01634 -0.00178 0.00436 0.01210 119 4XY 0.00149 -0.00068 0.00119 0.00945 -0.00039 120 4XZ 0.00153 0.00015 -0.00068 0.01719 -0.00087 121 4YZ 0.00162 0.00199 -0.00403 -0.00085 -0.00217 122 16 H 1S -0.02014 -0.05762 0.11326 0.01071 0.10861 123 2S -0.02958 -0.01098 0.02555 -0.01145 0.09536 124 17 C 1S 0.01082 0.01020 -0.02109 -0.00001 0.06273 125 2S -0.02156 -0.02109 0.03193 -0.00231 -0.12939 126 2PX -0.03836 -0.00001 -0.00231 0.02865 -0.00152 127 2PY 0.05954 -0.06273 0.12939 0.00152 -0.33886 128 2PZ -0.02249 -0.00436 0.00640 -0.00295 0.00784 129 3S -0.04236 0.01527 0.00883 -0.00297 -0.13753 130 3PX -0.02497 0.00410 -0.00982 0.01945 -0.00601 131 3PY 0.01147 -0.00474 0.02622 0.00030 -0.13460 132 3PZ -0.01300 -0.00298 0.01349 -0.00306 0.00891 133 4XX -0.00328 0.00270 -0.00631 0.00046 0.01313 134 4YY 0.00828 -0.00748 0.01367 -0.00024 -0.01291 135 4ZZ -0.00277 0.00250 -0.00609 -0.00040 0.00858 136 4XY -0.00183 -0.00044 0.00127 0.00737 0.00091 137 4XZ -0.00124 -0.00013 0.00030 -0.00049 -0.00097 138 4YZ -0.00297 0.00072 -0.00099 0.00172 -0.00006 139 18 H 1S -0.01717 0.01071 -0.02412 0.00428 0.03225 140 2S -0.01673 0.01181 -0.02268 0.00562 0.05883 141 19 C 1S 0.00382 -0.00296 0.00560 -0.00840 -0.01118 142 2S -0.01176 0.00524 -0.01440 0.02015 0.03426 143 2PX -0.00855 0.01170 -0.02943 0.03371 0.02050 144 2PY 0.00272 0.00161 -0.00538 0.04428 -0.02471 145 2PZ 0.01293 -0.00709 0.01631 -0.01960 -0.02027 146 3S -0.01446 0.00920 -0.00949 0.03413 0.05247 147 3PX -0.00538 0.01072 -0.01857 0.01346 0.01791 148 3PY 0.00029 0.00140 -0.00364 0.03774 0.00063 149 3PZ 0.00478 -0.00555 0.01094 -0.01675 -0.01631 150 4XX -0.00119 -0.00206 0.00455 -0.01083 0.00048 151 4YY 0.00118 0.00182 -0.00419 0.01057 -0.00482 152 4ZZ 0.00062 -0.00054 0.00100 -0.00263 0.00154 153 4XY 0.00017 -0.00085 0.00158 -0.00439 -0.00171 154 4XZ 0.00012 -0.00015 -0.00004 0.00281 0.00030 155 4YZ -0.00039 -0.00003 -0.00005 -0.00073 0.00277 156 20 H 1S 0.00430 -0.00121 0.00256 -0.00538 0.00330 157 2S 0.00868 0.00074 -0.00236 -0.00409 -0.00569 158 21 H 1S -0.00404 -0.00636 0.01491 -0.02999 0.00568 159 2S -0.00243 -0.00581 0.01407 -0.04536 -0.00498 160 22 O 1S -0.00525 -0.00086 0.00427 -0.00794 -0.00019 161 2S 0.01018 0.00404 -0.01108 0.02068 0.01192 162 2PX -0.01957 0.00421 -0.01012 -0.00845 0.04908 163 2PY -0.02880 0.02079 -0.04522 0.03000 0.07065 164 2PZ -0.00258 -0.00235 0.00475 0.00612 -0.02811 165 3S 0.01910 -0.00529 -0.00583 0.04098 -0.03020 166 3PX -0.01506 0.00281 -0.00863 -0.00392 0.03450 167 3PY -0.02026 0.01434 -0.03401 0.02142 0.05794 168 3PZ 0.00205 -0.00244 0.00379 0.00474 -0.02396 169 4XX -0.00154 0.00019 0.00012 -0.00090 0.00318 170 4YY -0.00087 0.00136 -0.00163 0.00103 0.00367 171 4ZZ 0.00012 0.00052 -0.00017 0.00045 0.00323 172 4XY -0.00001 -0.00064 0.00124 -0.00114 -0.00627 173 4XZ -0.00024 -0.00006 -0.00005 0.00023 0.00031 174 4YZ -0.00121 0.00042 -0.00118 0.00152 0.00322 175 23 O 1S -0.00120 0.00392 -0.00629 0.03179 -0.00583 176 2S 0.00070 -0.00721 0.00841 -0.07341 0.02082 177 2PX -0.02390 -0.05967 0.12129 -0.28294 0.09821 178 2PY 0.01366 0.02288 -0.04311 0.09511 -0.00867 179 2PZ -0.00317 0.01916 -0.04351 0.10397 -0.02706 180 3S 0.01026 0.01798 -0.02268 -0.05500 -0.02712 181 3PX -0.01757 -0.02730 0.06065 -0.16236 0.05929 182 3PY 0.01216 0.01740 -0.03414 0.07311 -0.02019 183 3PZ -0.00231 0.00772 -0.01949 0.04212 -0.01652 184 4XX -0.00094 -0.00608 0.00975 -0.00278 0.00766 185 4YY -0.00092 -0.00065 -0.00033 -0.00396 -0.00035 186 4ZZ -0.00068 0.00062 -0.00270 0.00294 0.00310 187 4XY -0.00075 0.00446 -0.00842 0.01358 0.00522 188 4XZ 0.00010 0.00314 -0.00487 0.00354 -0.00158 189 4YZ 0.00097 -0.00130 0.00259 -0.00455 -0.00297 111 112 113 114 115 111 2PZ 0.41201 112 3S -0.01649 0.33546 113 3PX 0.00759 0.05035 0.05702 114 3PY -0.00492 -0.04230 0.00672 0.08169 115 3PZ 0.15165 -0.00025 0.00459 -0.00108 0.06335 116 4XX 0.01693 -0.01004 -0.00539 0.00236 0.00399 117 4YY -0.00129 -0.00405 -0.00078 -0.00484 0.00016 118 4ZZ -0.01762 0.00158 0.00338 0.00377 -0.00503 119 4XY -0.00096 0.00398 0.00291 -0.00083 0.00029 120 4XZ 0.00316 0.00132 0.00108 0.00053 0.00059 121 4YZ 0.01343 -0.00560 -0.00060 -0.00034 0.00445 122 16 H 1S -0.25167 0.10683 0.02409 0.03462 -0.08960 123 2S -0.22183 0.02571 0.01259 0.03137 -0.07219 124 17 C 1S -0.00436 0.01527 0.00410 0.00474 -0.00298 125 2S 0.00640 0.00883 -0.00982 -0.02622 0.01349 126 2PX -0.00295 -0.00297 0.01945 -0.00030 -0.00306 127 2PY -0.00783 0.13753 0.00601 -0.13460 -0.00890 128 2PZ 0.01054 0.03282 -0.00094 0.01400 0.02097 129 3S 0.03282 -0.04772 -0.00810 -0.01309 0.01745 130 3PX -0.00094 -0.00810 0.00709 0.00325 0.00411 131 3PY -0.01400 0.01309 -0.00325 -0.04107 -0.00746 132 3PZ 0.02097 0.01745 0.00411 0.00746 0.01473 133 4XX -0.00101 -0.00666 -0.00127 0.00657 0.00013 134 4YY 0.00016 0.01589 0.00180 -0.00755 -0.00094 135 4ZZ -0.00156 -0.00805 0.00018 0.00337 -0.00082 136 4XY 0.00175 0.00380 0.00256 -0.00031 0.00048 137 4XZ 0.00004 -0.00067 -0.00003 -0.00033 -0.00092 138 4YZ 0.01108 -0.00404 -0.00002 0.00094 0.00370 139 18 H 1S 0.01731 -0.05426 -0.00183 0.01714 0.00248 140 2S 0.03159 -0.04568 0.00338 0.02142 0.00777 141 19 C 1S 0.00412 0.00680 -0.00495 -0.00847 0.00161 142 2S -0.00935 -0.00937 0.00754 0.01992 0.00100 143 2PX -0.01863 -0.04968 0.01911 0.00629 -0.01107 144 2PY -0.02959 0.02064 0.04204 -0.03222 -0.01359 145 2PZ 0.00271 0.02954 -0.02151 -0.00463 -0.00631 146 3S -0.01717 0.00274 0.00550 0.02806 -0.00048 147 3PX -0.01739 -0.02439 0.00767 0.00489 -0.00564 148 3PY -0.02771 0.00440 0.01848 0.00096 -0.00753 149 3PZ 0.00115 0.01786 -0.00115 -0.00552 0.00113 150 4XX 0.00564 0.00452 -0.00176 -0.00001 0.00415 151 4YY -0.00446 -0.00389 0.00625 -0.00252 -0.00214 152 4ZZ 0.00093 -0.00034 -0.00522 0.00118 -0.00154 153 4XY 0.00169 0.00200 0.00312 -0.00341 0.00002 154 4XZ -0.00120 0.00217 0.00103 0.00016 0.00001 155 4YZ -0.00035 0.00011 -0.00016 0.00292 0.00133 156 20 H 1S 0.00129 0.00528 -0.02013 0.00620 -0.00717 157 2S 0.00375 -0.00879 -0.03010 0.00048 -0.01293 158 21 H 1S 0.01331 0.02611 -0.00576 0.00389 0.01456 159 2S 0.01083 0.02234 -0.00304 -0.00417 0.01565 160 22 O 1S 0.00445 -0.02110 -0.00356 0.00755 -0.00126 161 2S -0.00755 0.04309 0.00619 -0.01138 0.00474 162 2PX 0.00162 -0.01339 -0.01391 0.03382 0.01817 163 2PY -0.01044 -0.12773 -0.01815 0.08873 0.00847 164 2PZ -0.00637 0.01997 0.01015 -0.01797 0.00669 165 3S -0.03653 0.07949 0.02263 -0.04112 -0.00779 166 3PX -0.00302 -0.00957 -0.01161 0.02266 0.01004 167 3PY -0.00832 -0.08763 -0.01031 0.06421 0.00558 168 3PZ -0.00816 0.01415 0.00818 -0.01546 0.00302 169 4XX 0.00130 0.00027 -0.00040 0.00195 0.00149 170 4YY 0.00096 -0.00659 -0.00064 0.00436 0.00079 171 4ZZ 0.00133 -0.00163 -0.00029 0.00107 -0.00043 172 4XY 0.00046 -0.00026 -0.00140 -0.00089 0.00096 173 4XZ -0.00109 0.00027 0.00062 -0.00016 -0.00018 174 4YZ -0.00005 -0.00062 0.00078 0.00133 0.00045 175 23 O 1S -0.01559 0.04038 -0.00242 -0.00770 0.00881 176 2S 0.03598 -0.10125 0.01027 0.01670 -0.02008 177 2PX 0.12241 0.08929 -0.04528 0.02005 0.05826 178 2PY -0.03517 -0.08210 0.00657 0.05227 -0.01400 179 2PZ -0.03306 0.00251 0.12210 -0.01203 0.02283 180 3S 0.03735 -0.15044 0.02122 0.00629 -0.02895 181 3PX 0.05763 0.04383 -0.01534 0.01113 0.03105 182 3PY -0.03157 -0.05909 0.00784 0.02936 -0.01151 183 3PZ -0.03383 0.00882 0.07570 -0.00836 0.01214 184 4XX 0.00613 0.00855 0.00059 0.00275 0.00271 185 4YY 0.00140 0.00252 -0.00130 -0.00243 0.00105 186 4ZZ -0.00809 -0.00023 -0.00041 0.00140 -0.00238 187 4XY -0.00633 -0.00806 0.00221 0.00391 -0.00275 188 4XZ 0.00651 -0.00276 0.00141 -0.00046 0.00347 189 4YZ 0.00025 0.00115 -0.00501 -0.00110 -0.00106 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00091 0.00183 118 4ZZ -0.00139 -0.00036 0.00220 119 4XY -0.00048 -0.00003 0.00031 0.00133 120 4XZ -0.00011 0.00025 -0.00036 0.00048 0.00187 121 4YZ 0.00047 0.00030 -0.00056 -0.00019 -0.00006 122 16 H 1S -0.01286 -0.00580 0.01563 0.00184 -0.00318 123 2S -0.01191 -0.00432 0.01631 0.00106 -0.00490 124 17 C 1S 0.00270 -0.00748 0.00250 0.00044 -0.00013 125 2S -0.00631 0.01367 -0.00609 -0.00127 0.00030 126 2PX 0.00046 -0.00024 -0.00040 -0.00737 -0.00049 127 2PY -0.01313 0.01291 -0.00858 0.00091 0.00098 128 2PZ -0.00101 0.00016 -0.00156 -0.00175 0.00004 129 3S -0.00666 0.01590 -0.00805 -0.00380 -0.00067 130 3PX -0.00127 0.00180 0.00018 -0.00256 -0.00003 131 3PY -0.00657 0.00755 -0.00337 -0.00031 0.00033 132 3PZ 0.00013 -0.00094 -0.00082 -0.00048 -0.00092 133 4XX 0.00033 -0.00035 0.00030 0.00023 0.00011 134 4YY -0.00035 0.00004 -0.00034 -0.00003 -0.00002 135 4ZZ 0.00030 -0.00034 0.00050 -0.00009 -0.00020 136 4XY -0.00023 0.00003 0.00009 0.00022 0.00049 137 4XZ 0.00011 -0.00002 -0.00020 -0.00049 0.00009 138 4YZ 0.00049 0.00003 -0.00048 0.00002 0.00013 139 18 H 1S 0.00233 0.00118 0.00033 0.00023 -0.00034 140 2S 0.00393 -0.00273 0.00150 0.00118 -0.00077 141 19 C 1S 0.00015 0.00102 -0.00123 -0.00207 -0.00012 142 2S 0.00016 -0.00288 0.00268 0.00486 -0.00022 143 2PX 0.00383 -0.00385 0.00296 0.00584 -0.00235 144 2PY -0.00226 -0.00185 0.00502 0.00874 -0.00061 145 2PZ -0.00141 0.00290 -0.00252 -0.00543 0.00185 146 3S -0.00206 -0.00266 0.00329 0.00444 0.00190 147 3PX 0.00000 -0.00195 0.00289 0.00246 -0.00132 148 3PY -0.00453 0.00081 0.00343 0.00303 0.00056 149 3PZ -0.00186 0.00147 0.00017 -0.00187 -0.00208 150 4XX -0.00018 -0.00009 0.00005 0.00001 -0.00090 151 4YY -0.00054 0.00025 0.00058 -0.00005 -0.00013 152 4ZZ 0.00092 -0.00007 -0.00088 -0.00018 0.00091 153 4XY 0.00018 -0.00044 0.00033 0.00022 -0.00086 154 4XZ -0.00067 0.00022 0.00030 -0.00035 0.00013 155 4YZ -0.00091 0.00033 0.00037 -0.00050 -0.00043 156 20 H 1S 0.00217 0.00012 -0.00270 -0.00114 0.00334 157 2S 0.00509 0.00029 -0.00535 -0.00215 0.00632 158 21 H 1S -0.00273 0.00041 0.00062 -0.00062 -0.00163 159 2S -0.00377 0.00069 0.00192 -0.00129 -0.00447 160 22 O 1S 0.00011 -0.00090 -0.00047 0.00008 -0.00013 161 2S -0.00021 0.00121 0.00114 -0.00019 0.00046 162 2PX -0.00103 0.00190 0.00148 0.00722 0.00075 163 2PY -0.00251 0.00264 0.00080 0.00356 0.00067 164 2PZ -0.00037 -0.00129 0.00198 -0.00151 -0.00274 165 3S -0.00363 0.00276 0.00300 -0.00172 0.00045 166 3PX -0.00012 0.00057 0.00101 0.00443 0.00098 167 3PY -0.00183 0.00185 0.00098 0.00199 0.00030 168 3PZ -0.00075 -0.00039 0.00166 -0.00030 -0.00181 169 4XX -0.00011 0.00018 0.00001 -0.00012 -0.00004 170 4YY 0.00008 -0.00010 -0.00001 0.00047 -0.00006 171 4ZZ 0.00027 -0.00024 -0.00003 -0.00014 0.00016 172 4XY -0.00031 0.00053 -0.00025 0.00033 0.00002 173 4XZ -0.00003 -0.00020 0.00015 0.00003 -0.00008 174 4YZ 0.00006 -0.00020 0.00023 -0.00005 -0.00011 175 23 O 1S -0.00624 0.00128 0.00241 0.00478 0.00368 176 2S 0.01522 -0.00293 -0.00501 -0.01075 -0.00827 177 2PX 0.00850 -0.00989 -0.00109 -0.01091 -0.02379 178 2PY -0.01495 0.01449 0.00079 -0.01570 0.00556 179 2PZ -0.02835 0.00500 0.02245 0.00538 -0.01773 180 3S 0.01526 0.00158 -0.00762 -0.01618 -0.00844 181 3PX 0.00305 -0.00595 0.00168 -0.00543 -0.01608 182 3PY -0.01130 0.01024 0.00127 -0.00933 0.00395 183 3PZ -0.01964 0.00336 0.01562 0.00204 -0.01391 184 4XX 0.00001 -0.00043 0.00007 -0.00031 -0.00035 185 4YY 0.00080 -0.00067 -0.00010 0.00115 -0.00009 186 4ZZ -0.00064 0.00009 0.00056 0.00006 0.00030 187 4XY -0.00036 0.00026 0.00037 0.00017 0.00102 188 4XZ -0.00032 0.00019 0.00010 0.00020 -0.00005 189 4YZ 0.00080 0.00006 -0.00092 -0.00021 0.00069 121 122 123 124 125 121 4YZ 0.00102 122 16 H 1S -0.01056 0.22177 123 2S -0.00888 0.17845 0.17058 124 17 C 1S -0.00072 0.01071 0.01181 2.05238 125 2S 0.00099 -0.02412 -0.02268 -0.05884 0.32791 126 2PX -0.00172 0.00428 0.00562 -0.01374 0.02727 127 2PY -0.00006 -0.03225 -0.05883 -0.00319 0.00507 128 2PZ -0.01108 0.01731 0.03159 0.00833 -0.00991 129 3S 0.00404 -0.05426 -0.04568 -0.19261 0.28714 130 3PX 0.00002 -0.00183 0.00337 -0.02077 0.04056 131 3PY 0.00094 -0.01714 -0.02142 -0.01430 0.01576 132 3PZ -0.00370 0.00249 0.00777 -0.00174 -0.01128 133 4XX -0.00049 0.00233 0.00393 -0.01375 -0.00686 134 4YY -0.00003 0.00118 -0.00273 -0.01450 -0.00637 135 4ZZ 0.00048 0.00033 0.00151 -0.01634 -0.00178 136 4XY 0.00002 -0.00023 -0.00118 0.00068 -0.00119 137 4XZ -0.00013 -0.00034 -0.00077 0.00015 -0.00068 138 4YZ 0.00067 -0.00747 -0.00679 -0.00199 0.00403 139 18 H 1S 0.00747 -0.02178 -0.02067 -0.05762 0.11326 140 2S 0.00679 -0.02067 -0.01830 -0.01098 0.02555 141 19 C 1S 0.00083 -0.00566 -0.00681 -0.00296 0.00560 142 2S -0.00195 0.01514 0.01841 0.00524 -0.01440 143 2PX -0.00274 0.01460 0.02327 0.01170 -0.02943 144 2PY -0.00387 0.02686 0.03082 -0.00161 0.00538 145 2PZ 0.00121 -0.01265 -0.02862 -0.00709 0.01631 146 3S -0.00203 0.02386 0.02140 0.00920 -0.00949 147 3PX -0.00102 0.01372 0.02074 0.01072 -0.01857 148 3PY -0.00185 0.02386 0.02575 -0.00140 0.00364 149 3PZ 0.00087 -0.00101 -0.00340 -0.00555 0.01094 150 4XX 0.00014 -0.00048 0.00104 -0.00206 0.00455 151 4YY 0.00011 0.00131 0.00268 0.00182 -0.00419 152 4ZZ -0.00017 -0.00250 -0.00530 -0.00054 0.00100 153 4XY -0.00002 0.00071 0.00153 0.00085 -0.00158 154 4XZ 0.00017 0.00095 0.00088 -0.00015 -0.00004 155 4YZ 0.00022 0.00172 0.00268 0.00003 0.00005 156 20 H 1S -0.00066 -0.00918 -0.02197 -0.00121 0.00256 157 2S -0.00077 -0.02120 -0.03701 0.00074 -0.00236 158 21 H 1S 0.00099 0.00153 0.00502 -0.00636 0.01491 159 2S 0.00163 0.00384 0.01380 -0.00581 0.01407 160 22 O 1S 0.00018 -0.00242 -0.00224 0.00392 -0.00629 161 2S -0.00032 0.00608 0.00633 -0.00721 0.00841 162 2PX -0.00304 0.01364 0.02545 -0.05967 0.12129 163 2PY -0.00127 0.01135 0.03143 -0.02288 0.04311 164 2PZ 0.00147 -0.00116 0.00397 0.01916 -0.04350 165 3S -0.00042 0.01777 0.01370 0.01798 -0.02268 166 3PX -0.00165 0.00913 0.01549 -0.02730 0.06065 167 3PY -0.00086 0.01017 0.02430 -0.01740 0.03414 168 3PZ 0.00137 0.00038 0.00376 0.00772 -0.01948 169 4XX -0.00006 0.00034 0.00095 -0.00608 0.00975 170 4YY -0.00014 0.00018 0.00121 -0.00065 -0.00033 171 4ZZ 0.00024 -0.00092 -0.00159 0.00062 -0.00270 172 4XY -0.00012 -0.00111 -0.00060 -0.00446 0.00842 173 4XZ -0.00024 0.00126 0.00169 0.00314 -0.00487 174 4YZ 0.00001 0.00061 0.00109 0.00130 -0.00259 175 23 O 1S -0.00184 0.01237 0.01228 -0.00086 0.00427 176 2S 0.00408 -0.02763 -0.02605 0.00404 -0.01108 177 2PX 0.00552 -0.00182 0.00227 0.00421 -0.01012 178 2PY 0.00668 -0.00815 -0.00420 -0.02079 0.04522 179 2PZ 0.00233 0.06447 0.12104 -0.00235 0.00475 180 3S 0.00739 -0.05814 -0.05156 -0.00529 -0.00583 181 3PX 0.00289 0.01003 0.01843 0.00281 -0.00863 182 3PY 0.00393 -0.00299 0.00263 -0.01434 0.03401 183 3PZ 0.00181 0.05334 0.09047 -0.00244 0.00379 184 4XX 0.00019 0.00179 0.00008 0.00019 0.00012 185 4YY -0.00048 -0.00028 0.00008 0.00136 -0.00163 186 4ZZ -0.00030 0.00493 0.00490 0.00052 -0.00017 187 4XY -0.00013 0.00174 0.00210 0.00064 -0.00124 188 4XZ 0.00031 -0.00468 -0.00219 -0.00006 -0.00005 189 4YZ -0.00006 -0.00251 -0.00475 -0.00042 0.00118 126 127 128 129 130 126 2PX 0.33701 127 2PY -0.03179 0.41023 128 2PZ 0.03425 0.02194 0.41201 129 3S 0.05949 0.03748 -0.01649 0.33546 130 3PX 0.10514 -0.01735 0.00759 0.05035 0.05702 131 3PY -0.02828 0.16455 0.00492 0.04230 -0.00672 132 3PZ 0.01596 0.00820 0.15165 -0.00025 0.00459 133 4XX -0.01271 -0.00912 0.01693 -0.01004 -0.00539 134 4YY 0.00266 0.01865 -0.00129 -0.00405 -0.00078 135 4ZZ 0.00436 -0.01210 -0.01762 0.00158 0.00338 136 4XY -0.00945 -0.00039 0.00097 -0.00398 -0.00291 137 4XZ 0.01719 0.00087 0.00316 0.00132 0.00108 138 4YZ 0.00085 -0.00218 -0.01343 0.00560 0.00060 139 18 H 1S 0.01071 -0.10861 -0.25167 0.10683 0.02410 140 2S -0.01144 -0.09536 -0.22183 0.02571 0.01259 141 19 C 1S -0.00840 0.01118 0.00412 0.00680 -0.00495 142 2S 0.02015 -0.03426 -0.00935 -0.00937 0.00754 143 2PX 0.03371 -0.02050 -0.01863 -0.04968 0.01911 144 2PY -0.04428 -0.02471 0.02959 -0.02064 -0.04204 145 2PZ -0.01960 0.02027 0.00271 0.02954 -0.02151 146 3S 0.03413 -0.05247 -0.01717 0.00274 0.00550 147 3PX 0.01346 -0.01791 -0.01739 -0.02439 0.00767 148 3PY -0.03774 0.00063 0.02771 -0.00440 -0.01848 149 3PZ -0.01675 0.01631 0.00115 0.01786 -0.00115 150 4XX -0.01083 -0.00048 0.00564 0.00452 -0.00176 151 4YY 0.01057 0.00482 -0.00446 -0.00389 0.00625 152 4ZZ -0.00263 -0.00154 0.00093 -0.00034 -0.00522 153 4XY 0.00439 -0.00171 -0.00169 -0.00200 -0.00312 154 4XZ 0.00281 -0.00030 -0.00120 0.00217 0.00103 155 4YZ 0.00073 0.00277 0.00035 -0.00011 0.00016 156 20 H 1S -0.00538 -0.00330 0.00129 0.00528 -0.02013 157 2S -0.00409 0.00569 0.00375 -0.00879 -0.03010 158 21 H 1S -0.02999 -0.00568 0.01331 0.02611 -0.00576 159 2S -0.04536 0.00497 0.01083 0.02234 -0.00304 160 22 O 1S 0.03179 0.00582 -0.01559 0.04038 -0.00242 161 2S -0.07342 -0.02082 0.03598 -0.10125 0.01027 162 2PX -0.28295 -0.09821 0.12241 0.08930 -0.04528 163 2PY -0.09510 -0.00867 0.03516 0.08210 -0.00657 164 2PZ 0.10397 0.02706 -0.03306 0.00251 0.12209 165 3S -0.05500 0.02712 0.03735 -0.15044 0.02122 166 3PX -0.16237 -0.05929 0.05764 0.04383 -0.01535 167 3PY -0.07311 -0.02019 0.03157 0.05909 -0.00783 168 3PZ 0.04212 0.01652 -0.03382 0.00882 0.07570 169 4XX -0.00278 -0.00766 0.00613 0.00855 0.00059 170 4YY -0.00396 0.00035 0.00140 0.00252 -0.00130 171 4ZZ 0.00294 -0.00310 -0.00809 -0.00023 -0.00041 172 4XY -0.01358 0.00522 0.00633 0.00806 -0.00221 173 4XZ 0.00354 0.00158 0.00651 -0.00276 0.00141 174 4YZ 0.00455 -0.00297 -0.00025 -0.00115 0.00501 175 23 O 1S -0.00794 0.00019 0.00445 -0.02110 -0.00356 176 2S 0.02068 -0.01192 -0.00755 0.04309 0.00619 177 2PX -0.00846 -0.04908 0.00162 -0.01339 -0.01391 178 2PY -0.03000 0.07065 0.01044 0.12773 0.01815 179 2PZ 0.00612 0.02811 -0.00637 0.01997 0.01015 180 3S 0.04098 0.03020 -0.03653 0.07949 0.02263 181 3PX -0.00392 -0.03450 -0.00302 -0.00957 -0.01161 182 3PY -0.02142 0.05794 0.00832 0.08763 0.01031 183 3PZ 0.00474 0.02396 -0.00816 0.01415 0.00818 184 4XX -0.00090 -0.00318 0.00130 0.00027 -0.00040 185 4YY 0.00103 -0.00367 0.00096 -0.00659 -0.00064 186 4ZZ 0.00045 -0.00323 0.00133 -0.00163 -0.00029 187 4XY 0.00114 -0.00627 -0.00046 0.00026 0.00140 188 4XZ 0.00023 -0.00031 -0.00109 0.00027 0.00062 189 4YZ -0.00152 0.00322 0.00005 0.00062 -0.00078 131 132 133 134 135 131 3PY 0.08169 132 3PZ 0.00108 0.06335 133 4XX -0.00236 0.00399 0.00341 134 4YY 0.00484 0.00016 -0.00091 0.00183 135 4ZZ -0.00377 -0.00503 -0.00139 -0.00036 0.00220 136 4XY -0.00083 -0.00029 0.00048 0.00003 -0.00031 137 4XZ -0.00053 0.00059 -0.00011 0.00025 -0.00036 138 4YZ -0.00034 -0.00445 -0.00047 -0.00030 0.00056 139 18 H 1S -0.03462 -0.08960 -0.01286 -0.00580 0.01563 140 2S -0.03137 -0.07219 -0.01191 -0.00432 0.01631 141 19 C 1S 0.00847 0.00161 0.00015 0.00102 -0.00123 142 2S -0.01992 0.00100 0.00015 -0.00288 0.00268 143 2PX -0.00629 -0.01107 0.00383 -0.00385 0.00296 144 2PY -0.03222 0.01359 0.00226 0.00185 -0.00502 145 2PZ 0.00463 -0.00631 -0.00141 0.00290 -0.00252 146 3S -0.02806 -0.00048 -0.00206 -0.00266 0.00329 147 3PX -0.00489 -0.00564 0.00000 -0.00195 0.00289 148 3PY 0.00096 0.00753 0.00453 -0.00081 -0.00343 149 3PZ 0.00552 0.00113 -0.00186 0.00147 0.00017 150 4XX 0.00001 0.00415 -0.00018 -0.00009 0.00005 151 4YY 0.00252 -0.00214 -0.00054 0.00025 0.00058 152 4ZZ -0.00118 -0.00154 0.00092 -0.00007 -0.00088 153 4XY -0.00341 -0.00002 -0.00018 0.00044 -0.00033 154 4XZ -0.00016 0.00001 -0.00067 0.00022 0.00030 155 4YZ 0.00292 -0.00133 0.00091 -0.00033 -0.00037 156 20 H 1S -0.00620 -0.00717 0.00217 0.00012 -0.00270 157 2S -0.00048 -0.01293 0.00509 0.00029 -0.00535 158 21 H 1S -0.00389 0.01456 -0.00273 0.00041 0.00062 159 2S 0.00417 0.01565 -0.00377 0.00069 0.00192 160 22 O 1S 0.00770 0.00881 -0.00624 0.00128 0.00241 161 2S -0.01670 -0.02008 0.01522 -0.00293 -0.00501 162 2PX -0.02005 0.05826 0.00850 -0.00989 -0.00109 163 2PY 0.05227 0.01400 0.01495 -0.01449 -0.00079 164 2PZ 0.01203 0.02283 -0.02835 0.00500 0.02245 165 3S -0.00629 -0.02895 0.01526 0.00158 -0.00762 166 3PX -0.01113 0.03105 0.00306 -0.00595 0.00168 167 3PY 0.02936 0.01151 0.01130 -0.01024 -0.00127 168 3PZ 0.00836 0.01214 -0.01964 0.00336 0.01561 169 4XX -0.00275 0.00271 0.00001 -0.00043 0.00007 170 4YY 0.00243 0.00105 0.00080 -0.00067 -0.00010 171 4ZZ -0.00140 -0.00238 -0.00064 0.00009 0.00056 172 4XY 0.00391 0.00275 0.00036 -0.00026 -0.00037 173 4XZ 0.00046 0.00347 -0.00032 0.00019 0.00010 174 4YZ -0.00110 0.00106 -0.00080 -0.00006 0.00092 175 23 O 1S -0.00755 -0.00126 0.00011 -0.00090 -0.00047 176 2S 0.01138 0.00474 -0.00021 0.00121 0.00114 177 2PX -0.03382 0.01818 -0.00103 0.00190 0.00148 178 2PY 0.08873 -0.00848 0.00251 -0.00264 -0.00080 179 2PZ 0.01797 0.00669 -0.00037 -0.00129 0.00198 180 3S 0.04112 -0.00779 -0.00363 0.00276 0.00300 181 3PX -0.02265 0.01004 -0.00012 0.00057 0.00101 182 3PY 0.06421 -0.00558 0.00183 -0.00185 -0.00098 183 3PZ 0.01546 0.00302 -0.00075 -0.00039 0.00166 184 4XX -0.00195 0.00149 -0.00011 0.00018 0.00001 185 4YY -0.00436 0.00079 0.00008 -0.00010 -0.00001 186 4ZZ -0.00107 -0.00043 0.00027 -0.00024 -0.00003 187 4XY -0.00089 -0.00096 0.00031 -0.00053 0.00025 188 4XZ 0.00016 -0.00018 -0.00003 -0.00020 0.00015 189 4YZ 0.00133 -0.00045 -0.00006 0.00020 -0.00023 136 137 138 139 140 136 4XY 0.00133 137 4XZ -0.00048 0.00187 138 4YZ -0.00019 0.00006 0.00102 139 18 H 1S -0.00184 -0.00318 0.01056 0.22177 140 2S -0.00106 -0.00491 0.00888 0.17845 0.17058 141 19 C 1S 0.00207 -0.00012 -0.00083 -0.00566 -0.00681 142 2S -0.00486 -0.00022 0.00195 0.01515 0.01841 143 2PX -0.00584 -0.00235 0.00274 0.01460 0.02327 144 2PY 0.00874 0.00061 -0.00387 -0.02686 -0.03082 145 2PZ 0.00543 0.00185 -0.00121 -0.01265 -0.02862 146 3S -0.00444 0.00190 0.00203 0.02386 0.02140 147 3PX -0.00246 -0.00132 0.00102 0.01372 0.02074 148 3PY 0.00303 -0.00056 -0.00185 -0.02386 -0.02575 149 3PZ 0.00187 -0.00208 -0.00087 -0.00101 -0.00340 150 4XX -0.00001 -0.00090 -0.00014 -0.00048 0.00104 151 4YY 0.00005 -0.00013 -0.00011 0.00131 0.00268 152 4ZZ 0.00018 0.00091 0.00017 -0.00250 -0.00530 153 4XY 0.00022 0.00086 -0.00002 -0.00071 -0.00153 154 4XZ 0.00035 0.00013 -0.00017 0.00095 0.00088 155 4YZ -0.00050 0.00043 0.00022 -0.00172 -0.00268 156 20 H 1S 0.00114 0.00334 0.00066 -0.00918 -0.02197 157 2S 0.00215 0.00632 0.00077 -0.02120 -0.03701 158 21 H 1S 0.00062 -0.00163 -0.00099 0.00153 0.00502 159 2S 0.00129 -0.00447 -0.00163 0.00384 0.01380 160 22 O 1S -0.00478 0.00368 0.00184 0.01237 0.01228 161 2S 0.01075 -0.00827 -0.00408 -0.02763 -0.02605 162 2PX 0.01091 -0.02379 -0.00552 -0.00182 0.00227 163 2PY -0.01570 -0.00556 0.00668 0.00815 0.00420 164 2PZ -0.00538 -0.01773 -0.00233 0.06447 0.12104 165 3S 0.01618 -0.00844 -0.00739 -0.05814 -0.05156 166 3PX 0.00543 -0.01608 -0.00289 0.01003 0.01843 167 3PY -0.00933 -0.00395 0.00393 0.00299 -0.00263 168 3PZ -0.00204 -0.01391 -0.00181 0.05334 0.09047 169 4XX 0.00031 -0.00035 -0.00019 0.00179 0.00008 170 4YY -0.00115 -0.00009 0.00048 -0.00028 0.00008 171 4ZZ -0.00006 0.00030 0.00030 0.00493 0.00490 172 4XY 0.00017 -0.00102 -0.00013 -0.00174 -0.00210 173 4XZ -0.00020 -0.00005 -0.00031 -0.00468 -0.00219 174 4YZ -0.00021 -0.00069 -0.00006 0.00251 0.00475 175 23 O 1S -0.00008 -0.00013 -0.00018 -0.00242 -0.00224 176 2S 0.00019 0.00046 0.00032 0.00608 0.00633 177 2PX -0.00722 0.00075 0.00304 0.01364 0.02545 178 2PY 0.00356 -0.00067 -0.00127 -0.01135 -0.03143 179 2PZ 0.00151 -0.00274 -0.00147 -0.00116 0.00397 180 3S 0.00172 0.00045 0.00042 0.01777 0.01370 181 3PX -0.00443 0.00098 0.00165 0.00913 0.01549 182 3PY 0.00199 -0.00030 -0.00086 -0.01017 -0.02430 183 3PZ 0.00030 -0.00181 -0.00137 0.00038 0.00376 184 4XX 0.00012 -0.00004 0.00006 0.00034 0.00095 185 4YY -0.00047 -0.00006 0.00014 0.00018 0.00121 186 4ZZ 0.00014 0.00016 -0.00024 -0.00092 -0.00159 187 4XY 0.00033 -0.00002 -0.00012 0.00111 0.00060 188 4XZ -0.00003 -0.00008 0.00024 0.00126 0.00169 189 4YZ -0.00005 0.00011 0.00001 -0.00061 -0.00109 141 142 143 144 145 141 19 C 1S 2.04972 142 2S -0.06482 0.34268 143 2PX 0.01460 -0.02614 0.41914 144 2PY 0.00000 0.00000 0.00000 0.29689 145 2PZ -0.01414 0.02245 0.04206 0.00000 0.42928 146 3S -0.14797 0.25497 -0.04046 0.00000 0.05800 147 3PX 0.00976 -0.02219 0.15123 0.00000 0.01127 148 3PY 0.00000 0.00000 0.00000 0.07159 0.00000 149 3PZ -0.01437 0.02728 0.00944 0.00000 0.13954 150 4XX -0.01762 0.00005 -0.02166 0.00000 -0.01243 151 4YY -0.01310 -0.01029 0.01696 0.00000 -0.01500 152 4ZZ -0.01747 -0.00091 0.00584 0.00000 0.02593 153 4XY 0.00000 0.00000 0.00000 0.02237 0.00000 154 4XZ -0.00064 0.00111 -0.01570 0.00000 0.00664 155 4YZ 0.00000 0.00000 0.00000 -0.01899 0.00000 156 20 H 1S -0.05961 0.12181 0.04704 0.00000 0.27258 157 2S -0.00965 0.02876 0.05832 0.00000 0.23233 158 21 H 1S -0.05920 0.12394 -0.26460 0.00000 -0.09054 159 2S -0.01293 0.03740 -0.21598 0.00000 -0.09897 160 22 O 1S 0.00397 -0.00236 -0.01745 0.02912 0.01395 161 2S -0.00774 0.00410 0.04221 -0.06900 -0.03390 162 2PX 0.02541 -0.04974 -0.05366 0.12904 0.05184 163 2PY -0.06090 0.13437 0.15186 -0.21887 -0.13301 164 2PZ -0.02394 0.05018 0.05329 -0.13402 -0.04671 165 3S 0.02067 -0.05451 0.03070 -0.03730 -0.02255 166 3PX 0.00636 -0.01370 -0.03196 0.04911 0.01344 167 3PY -0.03613 0.07921 0.08749 -0.13188 -0.07848 168 3PZ -0.00802 0.01795 0.01652 -0.06851 -0.04246 169 4XX 0.00013 -0.00095 -0.01081 0.00280 -0.00034 170 4YY -0.00698 0.01299 0.01112 -0.00921 -0.00992 171 4ZZ 0.00013 -0.00008 0.00063 0.00016 0.00766 172 4XY 0.00297 -0.00549 0.00393 0.00155 0.00322 173 4XZ 0.00131 -0.00187 0.00210 0.00108 -0.00266 174 4YZ -0.00382 0.00706 0.00560 -0.00617 0.00263 175 23 O 1S 0.00397 -0.00236 -0.01745 -0.02912 0.01395 176 2S -0.00774 0.00410 0.04221 0.06900 -0.03390 177 2PX 0.02541 -0.04974 -0.05366 -0.12904 0.05185 178 2PY 0.06090 -0.13437 -0.15186 -0.21887 0.13301 179 2PZ -0.02394 0.05018 0.05329 0.13401 -0.04671 180 3S 0.02067 -0.05451 0.03070 0.03730 -0.02255 181 3PX 0.00636 -0.01370 -0.03196 -0.04911 0.01344 182 3PY 0.03613 -0.07921 -0.08749 -0.13187 0.07848 183 3PZ -0.00802 0.01795 0.01652 0.06851 -0.04246 184 4XX 0.00013 -0.00095 -0.01081 -0.00280 -0.00034 185 4YY -0.00698 0.01299 0.01112 0.00921 -0.00992 186 4ZZ 0.00013 -0.00008 0.00063 -0.00016 0.00766 187 4XY -0.00297 0.00549 -0.00393 0.00156 -0.00322 188 4XZ 0.00131 -0.00187 0.00210 -0.00108 -0.00266 189 4YZ 0.00382 -0.00706 -0.00560 -0.00617 -0.00263 146 147 148 149 150 146 3S 0.22567 147 3PX -0.01826 0.06214 148 3PY 0.00000 0.00000 0.03024 149 3PZ 0.02807 0.00138 0.00000 0.05862 150 4XX 0.00103 -0.00653 0.00000 -0.00117 0.00322 151 4YY -0.01258 0.00627 0.00000 -0.00380 -0.00115 152 4ZZ 0.00382 0.00050 0.00000 0.00425 -0.00157 153 4XY 0.00000 0.00000 0.00421 0.00000 0.00000 154 4XZ 0.00325 -0.00473 0.00000 0.00287 0.00057 155 4YZ 0.00000 0.00000 -0.00151 0.00000 0.00000 156 20 H 1S 0.11753 0.00636 0.00000 0.08298 -0.01148 157 2S 0.03963 0.01078 0.00000 0.04968 -0.01526 158 21 H 1S 0.09924 -0.09481 0.00000 -0.01221 0.01939 159 2S 0.02577 -0.06922 0.00000 -0.01149 0.02021 160 22 O 1S 0.02858 0.00331 0.00283 -0.00129 0.00271 161 2S -0.07252 -0.00746 -0.00226 0.00310 -0.00576 162 2PX -0.03274 -0.00970 0.04936 0.04360 0.02115 163 2PY 0.09708 0.05180 -0.00860 -0.04471 0.00190 164 2PZ 0.02513 0.04142 -0.07449 0.03922 0.00899 165 3S -0.13453 -0.01441 0.00515 0.01164 -0.00947 166 3PX -0.00750 -0.00380 0.01903 0.02372 0.01353 167 3PY 0.05880 0.02918 -0.00002 -0.02595 0.00196 168 3PZ 0.00317 0.02237 -0.04452 0.02488 0.00823 169 4XX 0.00012 -0.00365 0.00087 0.00070 0.00109 170 4YY 0.00983 0.00358 -0.00024 -0.00342 0.00004 171 4ZZ 0.00222 0.00086 -0.00112 0.00164 -0.00044 172 4XY -0.00439 0.00168 0.00182 0.00197 0.00069 173 4XZ -0.00101 0.00158 -0.00024 -0.00054 0.00020 174 4YZ 0.00495 0.00263 -0.00277 0.00318 0.00005 175 23 O 1S 0.02858 0.00331 -0.00283 -0.00129 0.00271 176 2S -0.07252 -0.00746 0.00226 0.00310 -0.00576 177 2PX -0.03274 -0.00970 -0.04936 0.04360 0.02115 178 2PY -0.09708 -0.05180 -0.00860 0.04471 -0.00190 179 2PZ 0.02513 0.04143 0.07449 0.03922 0.00899 180 3S -0.13453 -0.01441 -0.00515 0.01164 -0.00946 181 3PX -0.00750 -0.00380 -0.01903 0.02372 0.01353 182 3PY -0.05880 -0.02918 -0.00002 0.02595 -0.00196 183 3PZ 0.00317 0.02237 0.04452 0.02488 0.00823 184 4XX 0.00012 -0.00365 -0.00087 0.00070 0.00109 185 4YY 0.00983 0.00358 0.00024 -0.00342 0.00004 186 4ZZ 0.00222 0.00086 0.00112 0.00164 -0.00044 187 4XY 0.00439 -0.00168 0.00182 -0.00197 -0.00069 188 4XZ -0.00101 0.00158 0.00024 -0.00054 0.00020 189 4YZ -0.00495 -0.00263 -0.00277 -0.00318 -0.00005 151 152 153 154 155 151 4YY 0.00366 152 4ZZ -0.00168 0.00368 153 4XY 0.00000 0.00000 0.00265 154 4XZ -0.00045 -0.00030 0.00000 0.00109 155 4YZ 0.00000 0.00000 -0.00096 0.00000 0.00284 156 20 H 1S -0.01356 0.02155 0.00000 0.00175 0.00000 157 2S -0.01051 0.02502 0.00000 -0.00068 0.00000 158 21 H 1S -0.01169 -0.01091 0.00000 0.00894 0.00000 159 2S -0.00627 -0.01480 0.00000 0.00784 0.00000 160 22 O 1S -0.00629 0.00215 0.00420 0.00165 -0.00478 161 2S 0.01487 -0.00425 -0.00988 -0.00405 0.01139 162 2PX -0.01470 -0.00397 -0.00513 0.00129 -0.01696 163 2PY -0.00449 -0.00058 -0.02067 -0.01213 0.02102 164 2PZ 0.01723 -0.02855 -0.01807 0.00561 -0.01393 165 3S 0.02382 -0.00750 -0.00758 -0.00198 0.01046 166 3PX -0.00784 -0.00484 -0.00624 0.00099 -0.01060 167 3PY -0.00389 0.00005 -0.01288 -0.00740 0.01366 168 3PZ 0.01154 -0.02083 -0.01147 0.00436 -0.01154 169 4XX -0.00068 -0.00036 -0.00007 0.00044 -0.00034 170 4YY -0.00040 0.00005 -0.00073 -0.00091 0.00097 171 4ZZ -0.00029 0.00059 0.00020 0.00024 -0.00031 172 4XY -0.00052 0.00005 -0.00054 -0.00029 -0.00033 173 4XZ 0.00029 -0.00051 0.00000 0.00004 -0.00045 174 4YZ 0.00058 -0.00083 -0.00078 0.00018 -0.00035 175 23 O 1S -0.00629 0.00215 -0.00420 0.00165 0.00478 176 2S 0.01487 -0.00425 0.00988 -0.00405 -0.01139 177 2PX -0.01470 -0.00397 0.00513 0.00129 0.01696 178 2PY 0.00449 0.00058 -0.02067 0.01213 0.02102 179 2PZ 0.01723 -0.02855 0.01807 0.00561 0.01392 180 3S 0.02382 -0.00750 0.00758 -0.00198 -0.01046 181 3PX -0.00784 -0.00484 0.00624 0.00099 0.01060 182 3PY 0.00389 -0.00005 -0.01288 0.00740 0.01366 183 3PZ 0.01154 -0.02083 0.01147 0.00436 0.01154 184 4XX -0.00068 -0.00036 0.00007 0.00044 0.00034 185 4YY -0.00040 0.00005 0.00073 -0.00091 -0.00097 186 4ZZ -0.00029 0.00059 -0.00020 0.00024 0.00031 187 4XY 0.00052 -0.00005 -0.00054 0.00029 -0.00033 188 4XZ 0.00029 -0.00051 0.00000 0.00004 0.00045 189 4YZ -0.00058 0.00083 -0.00078 -0.00018 -0.00035 156 157 158 159 160 156 20 H 1S 0.22463 157 2S 0.18743 0.20222 158 21 H 1S -0.04303 -0.08615 0.22445 159 2S -0.08403 -0.11336 0.17771 0.16893 160 22 O 1S 0.00787 0.00167 0.01173 0.00785 2.07570 161 2S -0.01819 -0.00373 -0.02766 -0.01903 -0.17688 162 2PX -0.01273 -0.04795 0.05271 0.09032 0.01627 163 2PY -0.01169 -0.03008 -0.01437 -0.03587 0.03766 164 2PZ -0.08069 -0.16545 0.03301 0.07926 0.00290 165 3S -0.03986 -0.01269 -0.04820 -0.02268 -0.24903 166 3PX -0.01706 -0.04529 0.04195 0.06367 0.00958 167 3PY -0.00656 -0.01877 -0.00598 -0.01932 0.02548 168 3PZ -0.07018 -0.12558 0.03308 0.06937 0.00233 169 4XX -0.00216 -0.00351 0.00742 0.00734 -0.01640 170 4YY 0.00037 -0.00155 -0.00028 -0.00301 -0.01246 171 4ZZ 0.00500 0.00488 -0.00215 -0.00255 -0.01228 172 4XY -0.00026 -0.00065 -0.00261 0.00038 0.00180 173 4XZ -0.00311 -0.00350 -0.00066 0.00082 0.00327 174 4YZ 0.00151 -0.00339 0.00008 0.00085 -0.00120 175 23 O 1S 0.00787 0.00167 0.01173 0.00785 0.00084 176 2S -0.01819 -0.00373 -0.02766 -0.01903 -0.00143 177 2PX -0.01273 -0.04795 0.05271 0.09032 0.00624 178 2PY 0.01169 0.03008 0.01437 0.03587 -0.01202 179 2PZ -0.08069 -0.16545 0.03301 0.07927 -0.00839 180 3S -0.03986 -0.01269 -0.04820 -0.02268 -0.01291 181 3PX -0.01706 -0.04529 0.04195 0.06367 0.00828 182 3PY 0.00656 0.01877 0.00598 0.01932 -0.00557 183 3PZ -0.07018 -0.12558 0.03308 0.06937 -0.00919 184 4XX -0.00216 -0.00351 0.00742 0.00734 0.00051 185 4YY 0.00037 -0.00155 -0.00028 -0.00301 0.00034 186 4ZZ 0.00500 0.00488 -0.00215 -0.00255 -0.00035 187 4XY 0.00026 0.00065 0.00261 -0.00038 -0.00082 188 4XZ -0.00311 -0.00350 -0.00066 0.00082 -0.00009 189 4YZ -0.00151 0.00339 -0.00008 -0.00085 0.00052 161 162 163 164 165 161 2S 0.49751 162 2PX -0.03434 0.59357 163 2PY -0.06776 0.02540 0.66305 164 2PZ -0.01141 0.11813 -0.05579 0.77395 165 3S 0.59811 -0.07565 -0.21876 0.00917 0.77606 166 3PX -0.01952 0.35455 0.03282 0.14226 -0.04601 167 3PY -0.04635 0.04031 0.42792 -0.05722 -0.14359 168 3PZ -0.00964 0.12263 -0.05871 0.52625 0.00766 169 4XX -0.00052 0.01634 -0.00371 0.00215 -0.00189 170 4YY -0.00864 -0.00272 0.03949 -0.00557 -0.01890 171 4ZZ -0.00924 -0.00385 -0.00485 0.00109 -0.01040 172 4XY -0.00393 0.02422 0.01052 0.00325 -0.00688 173 4XZ -0.00697 0.00248 -0.00097 0.01143 -0.00708 174 4YZ 0.00237 0.00393 0.00104 0.02937 0.00239 175 23 O 1S -0.00143 0.00624 0.01202 -0.00839 -0.01291 176 2S 0.00289 -0.01205 -0.03130 0.01723 0.02675 177 2PX -0.01205 -0.02507 -0.00014 -0.01257 -0.04603 178 2PY 0.03130 0.00014 0.13287 -0.01061 0.06305 179 2PZ 0.01723 -0.01256 0.01061 -0.00753 0.06491 180 3S 0.02675 -0.04603 -0.06305 0.06491 0.08478 181 3PX -0.01765 -0.02110 0.00275 -0.02900 -0.03777 182 3PY 0.01471 -0.00267 0.10340 -0.01718 0.03335 183 3PZ 0.01916 -0.01809 0.00632 0.00078 0.05441 184 4XX -0.00093 0.00306 -0.00349 0.00036 -0.00171 185 4YY -0.00120 -0.00030 0.00273 0.00124 -0.00544 186 4ZZ 0.00087 0.00013 -0.00092 -0.00455 0.00139 187 4XY 0.00201 0.00080 0.00381 0.00076 0.00266 188 4XZ 0.00042 -0.00103 0.00259 0.00109 0.00033 189 4YZ -0.00111 0.00026 -0.00045 -0.00157 -0.00216 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.03266 0.27957 168 3PZ 0.12081 -0.05029 0.36459 169 4XX 0.00936 -0.00140 0.00280 0.00111 170 4YY -0.00073 0.02510 -0.00536 -0.00030 0.00279 171 4ZZ -0.00228 -0.00331 0.00057 -0.00002 -0.00008 172 4XY 0.01428 0.00753 0.00360 0.00044 0.00041 173 4XZ 0.00224 -0.00090 0.00763 -0.00002 0.00000 174 4YZ 0.00511 -0.00008 0.01933 0.00004 0.00000 175 23 O 1S 0.00828 0.00557 -0.00919 0.00051 0.00034 176 2S -0.01765 -0.01471 0.01916 -0.00093 -0.00120 177 2PX -0.02110 0.00267 -0.01809 0.00306 -0.00030 178 2PY -0.00275 0.10340 -0.00632 0.00349 -0.00273 179 2PZ -0.02900 0.01718 0.00078 0.00036 0.00124 180 3S -0.03777 -0.03335 0.05441 -0.00171 -0.00544 181 3PX -0.01944 0.00464 -0.02431 0.00174 0.00064 182 3PY -0.00463 0.07772 -0.01105 0.00183 -0.00049 183 3PZ -0.02431 0.01105 0.00481 0.00058 0.00023 184 4XX 0.00174 -0.00183 0.00058 0.00044 -0.00028 185 4YY 0.00064 0.00049 0.00023 -0.00028 0.00083 186 4ZZ -0.00032 -0.00031 -0.00343 0.00003 -0.00018 187 4XY 0.00113 0.00288 0.00083 0.00010 0.00010 188 4XZ -0.00062 0.00160 0.00065 -0.00003 0.00013 189 4YZ 0.00087 -0.00067 -0.00084 0.00002 -0.00013 171 172 173 174 175 171 4ZZ 0.00070 172 4XY -0.00027 0.00149 173 4XZ 0.00000 0.00013 0.00051 174 4YZ 0.00008 0.00003 0.00037 0.00133 175 23 O 1S -0.00035 0.00082 -0.00009 -0.00052 2.07570 176 2S 0.00087 -0.00201 0.00042 0.00111 -0.17688 177 2PX 0.00013 -0.00080 -0.00103 -0.00026 0.01627 178 2PY 0.00092 0.00381 -0.00259 -0.00045 -0.03766 179 2PZ -0.00455 -0.00076 0.00109 0.00157 0.00290 180 3S 0.00139 -0.00266 0.00033 0.00216 -0.24903 181 3PX -0.00032 -0.00113 -0.00062 -0.00087 0.00957 182 3PY 0.00031 0.00288 -0.00160 -0.00067 -0.02548 183 3PZ -0.00343 -0.00083 0.00065 0.00084 0.00233 184 4XX 0.00003 -0.00010 -0.00003 -0.00002 -0.01640 185 4YY -0.00018 -0.00010 0.00013 0.00013 -0.01246 186 4ZZ 0.00011 -0.00004 -0.00006 -0.00005 -0.01228 187 4XY 0.00004 -0.00026 -0.00004 0.00014 -0.00180 188 4XZ -0.00006 0.00004 0.00003 0.00004 0.00327 189 4YZ 0.00005 0.00014 -0.00004 -0.00031 0.00120 176 177 178 179 180 176 2S 0.49751 177 2PX -0.03434 0.59357 178 2PY 0.06776 -0.02540 0.66305 179 2PZ -0.01141 0.11813 0.05579 0.77395 180 3S 0.59811 -0.07564 0.21877 0.00917 0.77606 181 3PX -0.01952 0.35455 -0.03282 0.14227 -0.04601 182 3PY 0.04635 -0.04031 0.42792 0.05722 0.14359 183 3PZ -0.00964 0.12264 0.05870 0.52625 0.00767 184 4XX -0.00052 0.01634 0.00371 0.00215 -0.00189 185 4YY -0.00864 -0.00272 -0.03950 -0.00557 -0.01890 186 4ZZ -0.00924 -0.00385 0.00485 0.00109 -0.01040 187 4XY 0.00393 -0.02422 0.01052 -0.00325 0.00688 188 4XZ -0.00697 0.00248 0.00097 0.01143 -0.00708 189 4YZ -0.00237 -0.00393 0.00104 -0.02937 -0.00239 181 182 183 184 185 181 3PX 0.22228 182 3PY -0.03266 0.27957 183 3PZ 0.12081 0.05029 0.36459 184 4XX 0.00936 0.00140 0.00280 0.00111 185 4YY -0.00073 -0.02510 -0.00536 -0.00030 0.00279 186 4ZZ -0.00228 0.00331 0.00057 -0.00002 -0.00008 187 4XY -0.01428 0.00753 -0.00360 -0.00044 -0.00041 188 4XZ 0.00224 0.00090 0.00763 -0.00002 0.00000 189 4YZ -0.00511 -0.00008 -0.01933 -0.00004 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00027 0.00149 188 4XZ 0.00000 -0.00013 0.00051 189 4YZ -0.00008 0.00003 -0.00037 0.00133 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05162 2 2S -0.01180 0.30577 3 2PX 0.00000 0.00000 0.39274 4 2PY 0.00000 0.00000 0.00000 0.38064 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40359 6 3S -0.03506 0.23531 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 10 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 11 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 12 4ZZ -0.00139 -0.00045 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 -0.00013 -0.00072 -0.00010 -0.00019 17 2S -0.00011 0.00313 0.01613 0.00226 0.00421 18 2PX -0.00073 0.01492 0.03453 0.00790 0.01342 19 2PY -0.00012 0.00237 0.00738 -0.00065 0.00200 20 2PZ -0.00019 0.00424 0.01316 0.00211 -0.00012 21 3S 0.00011 0.00171 0.01476 0.00097 0.00464 22 3PX -0.00085 0.01067 0.01004 0.00580 0.00899 23 3PY -0.00028 0.00247 0.00194 -0.00111 0.00093 24 3PZ -0.00016 0.00252 0.00712 0.00147 -0.00133 25 4XX -0.00005 0.00116 -0.00043 0.00061 0.00105 26 4YY 0.00000 -0.00021 -0.00022 -0.00001 -0.00008 27 4ZZ 0.00000 -0.00015 -0.00017 0.00005 -0.00012 28 4XY -0.00002 0.00043 0.00070 0.00014 0.00030 29 4XZ -0.00004 0.00080 0.00116 0.00031 -0.00003 30 4YZ -0.00001 0.00013 0.00035 0.00003 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00005 -0.00011 -0.00001 33 2PX 0.00000 -0.00004 -0.00003 -0.00018 -0.00001 34 2PY 0.00000 -0.00009 -0.00006 -0.00028 -0.00001 35 2PZ 0.00000 -0.00002 -0.00002 -0.00004 0.00000 36 3S 0.00001 -0.00020 0.00019 -0.00063 0.00004 37 3PX 0.00003 -0.00060 -0.00026 -0.00214 -0.00042 38 3PY 0.00006 -0.00092 0.00163 -0.00083 0.00046 39 3PZ 0.00001 -0.00019 -0.00046 -0.00054 -0.00010 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00004 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 -0.00014 0.00000 -0.00106 0.00000 47 2S -0.00014 0.00373 0.00000 0.02281 0.00000 48 2PX 0.00000 0.00000 0.00064 0.00000 0.00000 49 2PY -0.00106 0.02281 0.00000 0.07778 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00034 51 3S 0.00021 0.00370 0.00000 0.02794 0.00000 52 3PX 0.00000 0.00000 -0.00100 0.00000 0.00000 53 3PY -0.00137 0.01944 0.00000 0.03485 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 55 4XX 0.00000 -0.00021 0.00000 -0.00064 0.00000 56 4YY -0.00011 0.00256 0.00000 0.00260 0.00000 57 4ZZ 0.00000 -0.00025 0.00000 -0.00060 0.00000 58 4XY 0.00000 0.00000 0.00107 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 0.00111 61 5 H 1S -0.00174 0.02877 0.06122 0.01187 0.02511 62 2S -0.00075 0.01243 0.03924 0.00703 0.01575 63 6 H 1S -0.00167 0.02732 0.00018 0.01172 0.08557 64 2S -0.00050 0.00892 0.00015 0.00712 0.05674 65 7 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 66 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 67 8 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 68 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00016 71 2PX 0.00000 -0.00009 0.00001 0.00000 -0.00006 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 73 2PZ 0.00000 -0.00013 -0.00021 0.00000 -0.00029 74 3S 0.00005 -0.00043 0.00016 -0.00002 -0.00170 75 3PX 0.00010 -0.00166 -0.00029 0.00003 -0.00116 76 3PY 0.00000 -0.00006 -0.00009 0.00006 -0.00018 77 3PZ 0.00011 -0.00114 -0.00013 -0.00005 -0.00212 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00003 0.00000 0.00004 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00007 0.00012 0.00002 0.00020 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00002 -0.00002 0.00001 -0.00004 89 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 90 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 3S 0.00001 -0.00032 -0.00065 -0.00025 -0.00035 92 3PX 0.00004 -0.00082 -0.00038 0.00020 -0.00116 93 3PY 0.00000 -0.00019 -0.00037 0.00006 -0.00058 94 3PZ 0.00001 -0.00024 -0.00063 -0.00045 -0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00004 0.00029 0.00001 105 14 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 106 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 113 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 114 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 115 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 126 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 127 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 128 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 129 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 130 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 131 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 132 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 133 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00001 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.32721 7 3PX 0.00000 0.09913 8 3PY 0.00000 0.00000 0.08829 9 3PZ 0.00000 0.00000 0.00000 0.08414 10 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 11 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 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 0.00085 -0.00051 -0.00014 -0.00010 -0.00004 17 2S -0.00009 0.01228 0.00104 0.00265 0.00109 18 2PX 0.02605 0.01374 0.00563 0.01014 -0.00020 19 2PY 0.00557 0.00465 0.00063 0.00112 0.00060 20 2PZ 0.00573 0.00861 0.00152 -0.00208 0.00118 21 3S -0.02238 0.00107 -0.00094 -0.00084 0.00178 22 3PX 0.01887 0.00056 0.00490 0.00826 0.00007 23 3PY 0.00289 0.00016 0.00000 -0.00001 0.00042 24 3PZ 0.00113 0.00486 0.00117 -0.00056 0.00084 25 4XX 0.00231 -0.00013 0.00051 0.00086 0.00009 26 4YY -0.00118 -0.00056 -0.00020 -0.00017 -0.00005 27 4ZZ -0.00022 -0.00002 -0.00005 -0.00040 -0.00005 28 4XY 0.00028 0.00012 0.00019 0.00010 -0.00003 29 4XZ 0.00063 0.00020 0.00013 0.00009 -0.00006 30 4YZ 0.00008 0.00010 0.00003 -0.00001 0.00002 31 3 C 1S -0.00001 0.00000 0.00006 0.00000 0.00000 32 2S -0.00088 -0.00076 -0.00184 -0.00017 0.00000 33 2PX -0.00011 -0.00016 -0.00214 -0.00016 0.00000 34 2PY -0.00362 -0.00068 -0.00406 -0.00012 0.00000 35 2PZ -0.00032 -0.00034 -0.00036 -0.00004 0.00000 36 3S -0.00237 -0.00003 -0.00207 -0.00003 0.00000 37 3PX -0.00061 -0.00003 -0.00462 -0.00083 0.00001 38 3PY -0.00770 0.00167 -0.00357 0.00040 0.00008 39 3PZ -0.00116 -0.00120 -0.00075 -0.00056 0.00001 40 4XX -0.00007 0.00000 -0.00020 0.00000 0.00000 41 4YY 0.00030 0.00003 0.00049 0.00000 0.00000 42 4ZZ -0.00007 -0.00002 -0.00012 0.00000 0.00000 43 4XY 0.00005 0.00001 0.00014 0.00001 0.00000 44 4XZ 0.00002 0.00001 -0.00004 -0.00001 0.00000 45 4YZ 0.00001 0.00000 0.00004 0.00000 0.00000 46 4 C 1S 0.00021 0.00000 -0.00137 0.00000 0.00000 47 2S 0.00370 0.00000 0.01944 0.00000 -0.00021 48 2PX 0.00000 -0.00100 0.00000 0.00000 0.00000 49 2PY 0.02794 0.00000 0.03485 0.00000 -0.00064 50 2PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 51 3S -0.00226 0.00000 0.01737 0.00000 -0.00102 52 3PX 0.00000 -0.00353 0.00000 0.00000 0.00000 53 3PY 0.01737 0.00000 0.01562 0.00000 -0.00161 54 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 55 4XX -0.00102 0.00000 -0.00161 0.00000 0.00001 56 4YY 0.00387 0.00000 0.00192 0.00000 -0.00002 57 4ZZ -0.00118 0.00000 -0.00119 0.00000 0.00000 58 4XY 0.00000 0.00077 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 0.00070 0.00000 61 5 H 1S 0.03122 0.04124 0.00817 0.01469 0.00251 62 2S 0.00176 0.04229 0.00723 0.01413 0.00307 63 6 H 1S 0.03240 0.00012 0.00743 0.05374 -0.00095 64 2S 0.00322 0.00017 0.00654 0.05372 -0.00273 65 7 H 1S -0.00151 -0.00106 -0.00244 -0.00017 0.00000 66 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 67 8 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 68 2S -0.00771 0.00002 -0.00733 -0.00330 0.00020 69 9 C 1S 0.00006 0.00006 0.00000 0.00014 0.00000 70 2S -0.00085 -0.00091 0.00005 -0.00171 0.00000 71 2PX -0.00206 -0.00001 0.00011 0.00055 0.00000 72 2PY -0.00001 0.00003 -0.00001 -0.00007 0.00000 73 2PZ -0.00163 -0.00248 0.00008 -0.00122 -0.00001 74 3S 0.00186 0.00145 0.00009 -0.00248 -0.00007 75 3PX -0.00884 -0.00023 0.00028 -0.00032 -0.00006 76 3PY -0.00024 -0.00013 0.00044 -0.00030 -0.00001 77 3PZ -0.00139 -0.00043 0.00001 -0.00166 -0.00015 78 4XX 0.00007 0.00002 0.00000 0.00013 0.00000 79 4YY -0.00007 -0.00005 0.00000 -0.00007 0.00000 80 4ZZ 0.00004 0.00018 0.00000 0.00002 0.00000 81 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 82 4XZ 0.00010 0.00009 0.00000 0.00014 0.00000 83 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 84 10 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 85 2S 0.00067 0.00101 0.00016 0.00064 0.00001 86 11 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 87 2S -0.00030 -0.00013 -0.00024 -0.00008 0.00000 88 2PX -0.00104 -0.00026 0.00052 -0.00044 0.00000 89 2PY -0.00010 -0.00028 0.00005 -0.00002 0.00000 90 2PZ -0.00041 -0.00003 -0.00059 -0.00017 0.00000 91 3S -0.00325 -0.00239 -0.00143 -0.00097 -0.00002 92 3PX -0.00537 -0.00034 0.00191 -0.00176 -0.00002 93 3PY -0.00120 -0.00114 -0.00001 -0.00099 -0.00005 94 3PZ -0.00133 -0.00124 -0.00146 -0.00015 0.00000 95 4XX 0.00002 0.00001 0.00001 0.00001 0.00000 96 4YY 0.00003 0.00000 0.00003 -0.00001 0.00000 97 4ZZ -0.00003 0.00000 -0.00005 0.00000 0.00000 98 4XY -0.00002 0.00000 0.00001 0.00001 0.00000 99 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 100 4YZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 103 13 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 104 2S 0.00142 0.00025 0.00284 0.00003 0.00000 105 14 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 106 2S -0.01039 -0.00556 -0.00389 -0.00161 -0.00032 107 15 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 108 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 109 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 110 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 111 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 112 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 113 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 114 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 115 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 116 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 117 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 118 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 119 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 123 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 124 17 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 125 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 126 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 127 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 128 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 129 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 130 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 131 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 132 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 133 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 134 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 135 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 136 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 137 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 140 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 147 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 148 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 0.00000 0.00000 0.00000 162 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 163 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 165 3S 0.00017 0.00052 0.00002 0.00000 0.00000 166 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 167 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 168 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 182 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00013 0.00143 13 4XY 0.00000 0.00000 0.00086 14 4XZ 0.00000 0.00000 0.00000 0.00088 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 16 2 C 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 17 2S -0.00016 -0.00012 0.00046 0.00072 0.00012 18 2PX -0.00034 -0.00013 0.00067 0.00111 0.00030 19 2PY -0.00001 0.00002 0.00013 0.00027 0.00004 20 2PZ -0.00009 -0.00012 0.00030 -0.00003 0.00000 21 3S -0.00030 -0.00059 0.00019 0.00035 0.00005 22 3PX -0.00051 -0.00017 0.00010 0.00014 0.00011 23 3PY -0.00029 -0.00002 0.00026 0.00003 0.00007 24 3PZ -0.00014 -0.00039 0.00009 0.00007 0.00001 25 4XX -0.00004 -0.00004 -0.00004 -0.00008 0.00002 26 4YY 0.00002 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 28 4XY 0.00000 -0.00002 -0.00001 0.00003 0.00000 29 4XZ -0.00001 0.00000 0.00002 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 36 3S 0.00002 -0.00002 0.00003 0.00000 0.00002 37 3PX -0.00003 0.00004 0.00005 0.00000 0.00005 38 3PY 0.00003 -0.00008 0.00003 0.00001 0.00001 39 3PZ -0.00002 0.00001 0.00004 0.00000 -0.00001 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 -0.00011 0.00000 0.00000 0.00000 0.00000 47 2S 0.00256 -0.00025 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 49 2PY 0.00260 -0.00060 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00111 51 3S 0.00387 -0.00118 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 53 3PY 0.00192 -0.00119 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00070 55 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 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 -0.00015 61 5 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 62 2S -0.00133 -0.00096 0.00030 0.00053 0.00013 63 6 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 64 2S -0.00148 0.00562 0.00000 0.00002 0.00044 65 7 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 66 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 67 8 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 68 2S -0.00015 0.00001 0.00000 0.00000 0.00030 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00002 0.00000 0.00001 0.00000 71 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00006 0.00000 0.00006 0.00000 74 3S -0.00007 0.00024 0.00000 0.00007 0.00000 75 3PX -0.00010 0.00029 0.00000 0.00004 0.00000 76 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00003 77 3PZ -0.00009 0.00036 0.00000 0.00014 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00002 0.00003 0.00000 -0.00002 -0.00001 92 3PX -0.00004 0.00012 0.00000 0.00000 0.00002 93 3PY 0.00003 0.00002 0.00000 -0.00001 0.00001 94 3PZ -0.00002 0.00004 0.00001 -0.00001 -0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 106 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 113 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 130 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 131 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 132 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05297 17 2S -0.01121 0.30955 18 2PX 0.00000 0.00000 0.38625 19 2PY 0.00000 0.00000 0.00000 0.41092 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 21 3S -0.04033 0.24198 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09288 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 25 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 26 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00461 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00011 -0.00078 0.00000 -0.00078 0.00000 37 3PX 0.00000 0.00000 -0.00092 0.00000 0.00000 38 3PY 0.00016 -0.00021 0.00000 0.00275 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00002 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 -0.00002 -0.00004 -0.00009 -0.00002 48 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 49 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 50 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 51 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 52 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00034 53 3PY 0.00006 -0.00184 -0.00214 -0.00406 -0.00036 54 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 61 5 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 62 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 63 6 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 64 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00009 0.00015 0.00014 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00008 0.00006 0.00014 0.00013 69 9 C 1S 0.00000 -0.00018 -0.00001 -0.00025 -0.00122 70 2S -0.00021 0.00513 0.00014 0.00463 0.02437 71 2PX -0.00001 0.00013 0.00348 0.00007 0.00044 72 2PY -0.00024 0.00492 0.00010 -0.00068 0.01765 73 2PZ -0.00110 0.02095 0.00043 0.01442 0.05343 74 3S 0.00091 0.00096 -0.00013 0.00839 0.02064 75 3PX -0.00001 0.00014 0.00201 0.00005 0.00011 76 3PY -0.00032 0.00241 0.00012 0.00031 0.01294 77 3PZ 0.00013 0.01071 -0.00006 0.00629 0.01256 78 4XX 0.00000 -0.00015 0.00000 -0.00008 -0.00042 79 4YY 0.00000 -0.00024 0.00000 -0.00010 -0.00058 80 4ZZ -0.00008 0.00180 0.00004 0.00148 0.00034 81 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 82 4XZ 0.00000 0.00002 0.00100 0.00002 0.00003 83 4YZ -0.00006 0.00096 0.00002 0.00001 0.00180 84 10 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 85 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00020 88 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 89 2PY 0.00000 -0.00027 0.00000 -0.00049 -0.00040 90 2PZ 0.00000 -0.00009 0.00000 -0.00008 -0.00012 91 3S -0.00003 -0.00100 0.00005 -0.00488 0.00031 92 3PX 0.00000 -0.00001 -0.00137 -0.00001 0.00001 93 3PY 0.00006 -0.00213 0.00001 -0.00454 0.00090 94 3PZ -0.00007 -0.00048 0.00002 -0.00033 0.00056 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00003 0.00000 0.00008 0.00009 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00010 0.00000 0.00017 0.00034 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00003 0.00000 0.00008 0.00000 105 14 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 106 2S -0.00123 0.01170 0.00001 0.06337 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 109 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 110 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 111 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 112 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 113 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 114 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 115 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00009 0.00009 0.00016 0.00018 124 17 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 125 2S -0.00015 0.00373 0.01500 0.00263 0.00774 126 2PX -0.00057 0.01179 0.01888 0.00670 0.01836 127 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 128 2PZ -0.00039 0.00800 0.02103 0.00368 0.00376 129 3S 0.00079 0.00407 0.01666 0.00504 0.00745 130 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 131 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 132 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 133 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 134 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 135 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 136 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 137 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 138 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 139 18 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 140 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00017 0.00002 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 148 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 162 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 165 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 166 3PX 0.00005 -0.00152 -0.00521 -0.00004 -0.00015 167 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 168 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 169 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.38163 22 3PX 0.00000 0.07566 23 3PY 0.00000 0.00000 0.08385 24 3PZ 0.00000 0.00000 0.00000 0.08323 25 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 26 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 27 4ZZ -0.00415 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00011 0.00000 0.00016 0.00000 0.00000 32 2S -0.00078 0.00000 -0.00021 0.00000 0.00000 33 2PX 0.00000 -0.00092 0.00000 0.00000 0.00000 34 2PY -0.00078 0.00000 0.00275 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 36 3S -0.00189 0.00000 0.00285 0.00000 -0.00002 37 3PX 0.00000 -0.00322 0.00000 0.00000 0.00000 38 3PY 0.00285 0.00000 0.01044 0.00000 -0.00004 39 3PZ 0.00000 0.00000 0.00000 -0.00112 0.00000 40 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 41 4YY 0.00001 0.00000 -0.00004 0.00000 0.00000 42 4ZZ -0.00002 0.00000 -0.00009 0.00000 0.00000 43 4XY 0.00000 -0.00005 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 -0.00006 0.00000 46 4 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 47 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 48 2PX 0.00019 -0.00026 0.00164 -0.00046 0.00000 49 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 50 2PZ 0.00004 -0.00042 0.00046 -0.00010 0.00000 51 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 52 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 53 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 54 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 55 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 56 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 57 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 58 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 61 5 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 62 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 63 6 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 64 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 65 7 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 66 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 67 8 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 68 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 69 9 C 1S -0.00042 -0.00001 -0.00057 -0.00148 0.00000 70 2S 0.00704 0.00009 0.00561 0.01735 -0.00032 71 2PX -0.00006 0.00436 -0.00007 0.00021 0.00001 72 2PY 0.00405 0.00007 -0.00177 0.01127 -0.00010 73 2PZ 0.02769 0.00015 0.00829 0.01598 -0.00068 74 3S -0.02336 -0.00021 0.00374 0.01533 -0.00044 75 3PX 0.00006 0.00314 -0.00004 -0.00005 -0.00002 76 3PY 0.00241 0.00009 -0.00099 0.00955 -0.00046 77 3PZ 0.00602 -0.00010 0.00218 0.00242 -0.00073 78 4XX -0.00041 -0.00001 -0.00017 -0.00037 0.00001 79 4YY -0.00047 0.00000 -0.00043 -0.00084 0.00000 80 4ZZ 0.00247 0.00002 0.00082 0.00023 0.00000 81 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 82 4XZ 0.00000 0.00052 0.00000 0.00001 0.00000 83 4YZ 0.00061 0.00000 0.00009 0.00027 -0.00003 84 10 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 85 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 86 11 C 1S 0.00005 0.00000 0.00009 0.00012 0.00000 87 2S -0.00090 -0.00001 -0.00145 -0.00192 0.00000 88 2PX 0.00000 -0.00078 -0.00002 -0.00003 0.00000 89 2PY -0.00175 -0.00003 -0.00024 -0.00367 0.00000 90 2PZ -0.00140 -0.00001 -0.00009 -0.00081 0.00000 91 3S -0.00069 0.00009 -0.00819 -0.00021 -0.00006 92 3PX -0.00001 -0.00305 -0.00003 -0.00005 0.00000 93 3PY -0.00304 0.00000 -0.00219 -0.00061 -0.00018 94 3PZ -0.00188 0.00004 -0.00050 0.00006 -0.00001 95 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4YY 0.00005 0.00000 0.00010 0.00010 0.00000 97 4ZZ 0.00004 0.00000 0.00009 0.00007 0.00000 98 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 100 4YZ 0.00022 0.00000 0.00020 0.00016 0.00000 101 12 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 102 2S 0.00116 0.00001 0.00093 0.00243 0.00000 103 13 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 104 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 105 14 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 106 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 107 15 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 108 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 109 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 110 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 111 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 112 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 113 3PX -0.00019 -0.00005 0.00022 -0.00105 -0.00004 114 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 115 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 116 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 117 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 118 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 119 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 120 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 121 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 122 16 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 123 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 124 17 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 125 2S 0.00179 0.00996 0.00170 0.00677 0.00073 126 2PX 0.01511 0.00395 0.00429 0.01059 -0.00018 127 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 128 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 129 3S -0.01269 0.00673 0.00127 0.00431 0.00128 130 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 131 3PY 0.00207 0.00447 -0.00078 0.00323 0.00025 132 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 133 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 134 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 135 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 136 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 137 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 138 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 139 18 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 140 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 143 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 144 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 145 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 146 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 147 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 148 3PY -0.00052 0.00027 0.00000 0.00001 -0.00001 149 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 150 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 151 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 153 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 157 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 160 22 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 161 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 162 2PX -0.00308 -0.00290 -0.00023 -0.00031 0.00002 163 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 164 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 165 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 166 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 167 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 168 3PZ -0.00468 -0.00121 -0.00027 0.00400 0.00004 169 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 170 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 171 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 172 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 173 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 178 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 181 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 182 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 183 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00024 0.00140 28 4XY 0.00000 0.00000 0.00063 29 4XZ 0.00000 0.00000 0.00000 0.00119 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 38 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 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 0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 52 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 53 3PY 0.00049 -0.00012 0.00014 -0.00004 0.00004 54 3PZ 0.00000 0.00000 0.00001 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 63 6 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 64 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 69 9 C 1S 0.00001 -0.00010 0.00000 0.00000 -0.00006 70 2S -0.00022 0.00209 0.00001 0.00003 0.00101 71 2PX 0.00000 0.00005 0.00020 0.00111 0.00002 72 2PY -0.00009 0.00148 0.00000 0.00002 0.00001 73 2PZ -0.00026 0.00077 0.00002 0.00005 0.00187 74 3S -0.00143 0.00323 0.00000 0.00001 0.00043 75 3PX 0.00000 0.00005 0.00013 0.00110 0.00000 76 3PY -0.00020 0.00096 0.00000 0.00000 -0.00004 77 3PZ -0.00065 0.00070 0.00000 0.00001 0.00019 78 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 79 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 80 4ZZ -0.00013 0.00009 0.00000 0.00000 -0.00006 81 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 82 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 83 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 84 10 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 85 2S -0.00021 0.00020 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 88 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 89 2PY 0.00009 -0.00001 0.00000 0.00000 0.00010 90 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 91 3S 0.00038 -0.00010 0.00000 0.00000 0.00011 92 3PX 0.00000 0.00001 0.00003 0.00021 0.00000 93 3PY 0.00052 -0.00010 0.00000 0.00000 0.00016 94 3PZ 0.00002 0.00003 0.00000 0.00000 0.00004 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 -0.00002 0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 106 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 113 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 115 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 125 2S -0.00020 0.00007 0.00040 0.00121 0.00023 126 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 127 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 128 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 129 3S -0.00096 0.00030 0.00023 0.00074 0.00011 130 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 131 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 132 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 133 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 134 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 135 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 136 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 137 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 138 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 140 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 166 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05297 32 2S -0.01121 0.30955 33 2PX 0.00000 0.00000 0.38625 34 2PY 0.00000 0.00000 0.00000 0.41092 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 36 3S -0.04033 0.24198 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09287 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 40 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00461 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 -0.00011 -0.00073 -0.00012 -0.00019 47 2S -0.00013 0.00313 0.01492 0.00237 0.00424 48 2PX -0.00072 0.01613 0.03453 0.00738 0.01316 49 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 50 2PZ -0.00019 0.00421 0.01342 0.00200 -0.00012 51 3S 0.00085 -0.00009 0.02605 0.00557 0.00573 52 3PX -0.00051 0.01228 0.01374 0.00465 0.00861 53 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 54 3PZ -0.00010 0.00265 0.01014 0.00112 -0.00208 55 4XX -0.00004 0.00109 -0.00020 0.00060 0.00118 56 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 57 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 58 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 59 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 60 4YZ -0.00001 0.00012 0.00030 0.00004 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00015 0.00014 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00008 0.00006 0.00014 0.00013 65 7 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 66 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 67 8 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 68 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00020 71 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 72 2PY 0.00000 -0.00027 0.00000 -0.00049 -0.00040 73 2PZ 0.00000 -0.00009 0.00000 -0.00008 -0.00012 74 3S -0.00003 -0.00100 0.00005 -0.00488 0.00031 75 3PX 0.00000 -0.00001 -0.00137 -0.00001 0.00001 76 3PY 0.00006 -0.00213 0.00001 -0.00454 0.00090 77 3PZ -0.00007 -0.00048 0.00002 -0.00033 0.00056 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00003 0.00000 0.00008 0.00009 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00010 0.00000 0.00017 0.00034 86 11 C 1S 0.00000 -0.00018 -0.00001 -0.00025 -0.00122 87 2S -0.00021 0.00513 0.00014 0.00463 0.02437 88 2PX -0.00001 0.00013 0.00348 0.00007 0.00044 89 2PY -0.00024 0.00492 0.00010 -0.00068 0.01765 90 2PZ -0.00110 0.02095 0.00043 0.01442 0.05343 91 3S 0.00091 0.00096 -0.00013 0.00839 0.02064 92 3PX -0.00001 0.00014 0.00201 0.00005 0.00011 93 3PY -0.00032 0.00241 0.00012 0.00031 0.01294 94 3PZ 0.00013 0.01071 -0.00006 0.00629 0.01256 95 4XX 0.00000 -0.00015 0.00000 -0.00008 -0.00042 96 4YY 0.00000 -0.00024 0.00000 -0.00010 -0.00058 97 4ZZ -0.00008 0.00180 0.00004 0.00148 0.00034 98 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 99 4XZ 0.00000 0.00002 0.00100 0.00002 0.00003 100 4YZ -0.00006 0.00096 0.00002 0.00001 0.00180 101 12 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 102 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 103 13 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 104 2S -0.00123 0.01170 0.00001 0.06337 0.00010 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00003 0.00000 0.00008 0.00000 107 15 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 108 2S -0.00015 0.00373 0.01500 0.00263 0.00774 109 2PX -0.00057 0.01179 0.01888 0.00670 0.01836 110 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 111 2PZ -0.00039 0.00800 0.02103 0.00368 0.00376 112 3S 0.00079 0.00407 0.01666 0.00504 0.00745 113 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 114 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 115 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 116 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 117 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 118 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 119 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 120 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 121 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 122 16 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 123 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 126 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 127 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 128 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 129 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 130 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 131 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 132 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00009 0.00016 0.00018 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00017 0.00002 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 148 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 167 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 181 3PX 0.00005 -0.00152 -0.00521 -0.00004 -0.00015 182 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 183 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 184 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.38163 37 3PX 0.00000 0.07566 38 3PY 0.00000 0.00000 0.08385 39 3PZ 0.00000 0.00000 0.00000 0.08323 40 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00415 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 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 47 2S 0.00171 0.01067 0.00247 0.00252 0.00116 48 2PX 0.01476 0.01004 0.00194 0.00712 -0.00043 49 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 50 2PZ 0.00464 0.00899 0.00093 -0.00133 0.00105 51 3S -0.02238 0.01887 0.00289 0.00113 0.00231 52 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 53 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 54 3PZ -0.00084 0.00826 -0.00001 -0.00056 0.00086 55 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 56 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 57 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 58 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 59 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 60 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 61 5 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 62 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 63 6 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 64 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 65 7 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 66 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 67 8 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 68 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 69 9 C 1S 0.00005 0.00000 0.00009 0.00012 0.00000 70 2S -0.00090 -0.00001 -0.00145 -0.00192 0.00000 71 2PX 0.00000 -0.00078 -0.00002 -0.00003 0.00000 72 2PY -0.00175 -0.00003 -0.00024 -0.00367 0.00000 73 2PZ -0.00140 -0.00001 -0.00009 -0.00081 0.00000 74 3S -0.00069 0.00009 -0.00819 -0.00021 -0.00006 75 3PX -0.00001 -0.00305 -0.00003 -0.00005 0.00000 76 3PY -0.00304 0.00000 -0.00219 -0.00061 -0.00018 77 3PZ -0.00188 0.00004 -0.00050 0.00006 -0.00001 78 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 4YY 0.00005 0.00000 0.00010 0.00010 0.00000 80 4ZZ 0.00004 0.00000 0.00009 0.00007 0.00000 81 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 83 4YZ 0.00022 0.00000 0.00020 0.00016 0.00000 84 10 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 85 2S 0.00116 0.00001 0.00093 0.00243 0.00000 86 11 C 1S -0.00042 -0.00001 -0.00057 -0.00148 0.00000 87 2S 0.00704 0.00009 0.00561 0.01735 -0.00032 88 2PX -0.00006 0.00436 -0.00007 0.00021 0.00001 89 2PY 0.00405 0.00007 -0.00177 0.01127 -0.00010 90 2PZ 0.02769 0.00015 0.00829 0.01599 -0.00068 91 3S -0.02336 -0.00021 0.00373 0.01533 -0.00044 92 3PX 0.00006 0.00314 -0.00004 -0.00005 -0.00002 93 3PY 0.00241 0.00009 -0.00099 0.00955 -0.00046 94 3PZ 0.00602 -0.00010 0.00218 0.00242 -0.00073 95 4XX -0.00041 -0.00001 -0.00017 -0.00037 0.00001 96 4YY -0.00047 0.00000 -0.00043 -0.00084 0.00000 97 4ZZ 0.00247 0.00002 0.00082 0.00023 0.00000 98 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 99 4XZ 0.00000 0.00052 0.00000 0.00001 0.00000 100 4YZ 0.00061 0.00000 0.00009 0.00027 -0.00003 101 12 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 102 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 103 13 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 104 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 105 14 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 106 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 107 15 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 108 2S 0.00179 0.00996 0.00170 0.00677 0.00073 109 2PX 0.01511 0.00395 0.00429 0.01059 -0.00018 110 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 111 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 112 3S -0.01268 0.00673 0.00127 0.00431 0.00128 113 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 114 3PY 0.00207 0.00447 -0.00078 0.00323 0.00025 115 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 116 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 117 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 118 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 119 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 120 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 121 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 122 16 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 123 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 124 17 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 125 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 126 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 127 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 128 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 129 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 130 3PX -0.00019 -0.00005 0.00022 -0.00105 -0.00004 131 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 132 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 133 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 134 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 135 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 136 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 137 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 138 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 139 18 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 140 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 143 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 144 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 145 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 146 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 147 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 148 3PY -0.00052 0.00027 0.00000 0.00001 -0.00001 149 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 150 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 151 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 153 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 157 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 162 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 163 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 165 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 166 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 167 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 168 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 176 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 177 2PX -0.00308 -0.00290 -0.00023 -0.00031 0.00002 178 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 179 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 180 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 181 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 182 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 183 3PZ -0.00468 -0.00121 -0.00027 0.00400 0.00004 184 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 188 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00140 43 4XY 0.00000 0.00000 0.00063 44 4XZ 0.00000 0.00000 0.00000 0.00119 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 46 4 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 47 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 48 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 49 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 50 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 51 3S -0.00118 -0.00022 0.00029 0.00063 0.00008 52 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 53 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 54 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 55 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 56 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 57 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 67 8 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 68 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 71 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 72 2PY 0.00009 -0.00001 0.00000 0.00000 0.00010 73 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 74 3S 0.00038 -0.00010 0.00000 0.00000 0.00011 75 3PX 0.00000 0.00001 0.00003 0.00021 0.00000 76 3PY 0.00052 -0.00010 0.00000 0.00000 0.00016 77 3PZ 0.00002 0.00003 0.00000 0.00000 0.00004 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00001 0.00000 0.00000 0.00000 86 11 C 1S 0.00001 -0.00010 0.00000 0.00000 -0.00006 87 2S -0.00022 0.00209 0.00001 0.00003 0.00101 88 2PX 0.00000 0.00005 0.00020 0.00111 0.00002 89 2PY -0.00009 0.00148 0.00000 0.00002 0.00001 90 2PZ -0.00026 0.00077 0.00002 0.00005 0.00187 91 3S -0.00143 0.00323 0.00000 0.00001 0.00043 92 3PX 0.00000 0.00005 0.00013 0.00110 0.00000 93 3PY -0.00020 0.00096 0.00000 0.00000 -0.00004 94 3PZ -0.00065 0.00070 0.00000 0.00001 0.00019 95 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 96 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 97 4ZZ -0.00013 0.00009 0.00000 0.00000 -0.00006 98 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 99 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 100 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 101 12 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 102 2S -0.00021 0.00020 0.00000 0.00000 0.00000 103 13 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 104 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 108 2S -0.00020 0.00007 0.00040 0.00121 0.00023 109 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 110 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 111 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 112 3S -0.00096 0.00030 0.00023 0.00074 0.00011 113 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 114 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 115 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 116 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 119 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 120 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 121 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 122 16 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 123 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 130 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 131 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 132 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05162 47 2S -0.01180 0.30577 48 2PX 0.00000 0.00000 0.39274 49 2PY 0.00000 0.00000 0.00000 0.38064 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40359 51 3S -0.03506 0.23531 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 55 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 56 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 57 4ZZ -0.00139 -0.00045 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 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 62 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 63 6 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 64 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 65 7 H 1S -0.00174 0.02877 0.06122 0.01187 0.02511 66 2S -0.00075 0.01243 0.03924 0.00703 0.01575 67 8 H 1S -0.00167 0.02732 0.00018 0.01172 0.08557 68 2S -0.00050 0.00892 0.00015 0.00712 0.05674 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 -0.00002 -0.00002 0.00001 -0.00004 72 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 73 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 74 3S 0.00001 -0.00032 -0.00065 -0.00025 -0.00035 75 3PX 0.00004 -0.00082 -0.00038 0.00020 -0.00116 76 3PY 0.00000 -0.00019 -0.00037 0.00006 -0.00058 77 3PZ 0.00001 -0.00024 -0.00063 -0.00045 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00016 88 2PX 0.00000 -0.00009 0.00001 0.00000 -0.00006 89 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 90 2PZ 0.00000 -0.00013 -0.00021 0.00000 -0.00029 91 3S 0.00005 -0.00043 0.00016 -0.00002 -0.00170 92 3PX 0.00010 -0.00166 -0.00029 0.00003 -0.00116 93 3PY 0.00000 -0.00006 -0.00009 0.00005 -0.00018 94 3PZ 0.00011 -0.00114 -0.00013 -0.00005 -0.00212 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00002 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00001 0.00003 0.00000 0.00004 100 4YZ 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 0.00000 0.00007 0.00012 0.00002 0.00020 103 13 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 104 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00004 0.00029 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 109 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 112 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 113 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 116 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 126 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 127 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 130 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 131 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 132 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.32721 52 3PX 0.00000 0.09913 53 3PY 0.00000 0.00000 0.08829 54 3PZ 0.00000 0.00000 0.00000 0.08414 55 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 56 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 57 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 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 H 1S -0.00151 -0.00105 -0.00244 -0.00017 0.00000 62 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 63 6 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 64 2S -0.00771 0.00002 -0.00733 -0.00330 0.00020 65 7 H 1S 0.03122 0.04124 0.00817 0.01469 0.00251 66 2S 0.00176 0.04229 0.00723 0.01413 0.00307 67 8 H 1S 0.03240 0.00012 0.00743 0.05374 -0.00095 68 2S 0.00322 0.00017 0.00654 0.05372 -0.00273 69 9 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 70 2S -0.00030 -0.00013 -0.00024 -0.00008 0.00000 71 2PX -0.00104 -0.00026 0.00052 -0.00044 0.00000 72 2PY -0.00010 -0.00028 0.00005 -0.00002 0.00000 73 2PZ -0.00041 -0.00003 -0.00059 -0.00017 0.00000 74 3S -0.00325 -0.00239 -0.00143 -0.00097 -0.00002 75 3PX -0.00537 -0.00034 0.00191 -0.00176 -0.00002 76 3PY -0.00120 -0.00114 -0.00001 -0.00099 -0.00005 77 3PZ -0.00133 -0.00124 -0.00146 -0.00015 0.00000 78 4XX 0.00002 0.00001 0.00001 0.00001 0.00000 79 4YY 0.00003 0.00000 0.00003 -0.00001 0.00000 80 4ZZ -0.00003 0.00000 -0.00005 0.00000 0.00000 81 4XY -0.00002 0.00000 0.00001 0.00001 0.00000 82 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 83 4YZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 86 11 C 1S 0.00006 0.00006 0.00000 0.00014 0.00000 87 2S -0.00085 -0.00091 0.00005 -0.00171 0.00000 88 2PX -0.00206 -0.00001 0.00011 0.00055 0.00000 89 2PY -0.00001 0.00003 -0.00001 -0.00007 0.00000 90 2PZ -0.00163 -0.00248 0.00008 -0.00122 -0.00001 91 3S 0.00186 0.00145 0.00009 -0.00248 -0.00007 92 3PX -0.00884 -0.00023 0.00028 -0.00032 -0.00006 93 3PY -0.00024 -0.00013 0.00044 -0.00030 -0.00001 94 3PZ -0.00139 -0.00044 0.00001 -0.00166 -0.00015 95 4XX 0.00007 0.00002 0.00000 0.00013 0.00000 96 4YY -0.00007 -0.00005 0.00000 -0.00007 0.00000 97 4ZZ 0.00004 0.00018 0.00000 0.00002 0.00000 98 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 99 4XZ 0.00010 0.00009 0.00000 0.00014 0.00000 100 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 101 12 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 102 2S 0.00067 0.00101 0.00016 0.00064 0.00001 103 13 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 104 2S -0.01039 -0.00556 -0.00389 -0.00161 -0.00032 105 14 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 106 2S 0.00142 0.00025 0.00284 0.00003 0.00000 107 15 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 108 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 109 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 110 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 111 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 112 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 113 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 114 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 115 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 116 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 117 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 123 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 124 17 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 125 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 126 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 127 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 128 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 129 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 130 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 131 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 132 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 133 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 134 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 135 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 136 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 140 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 147 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 148 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 167 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00017 0.00052 0.00002 0.00000 0.00000 181 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 182 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 183 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00125 57 4ZZ -0.00013 0.00143 58 4XY 0.00000 0.00000 0.00086 59 4XZ 0.00000 0.00000 0.00000 0.00088 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 61 5 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 62 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 63 6 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 64 2S -0.00015 0.00001 0.00000 0.00000 0.00030 65 7 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 66 2S -0.00133 -0.00096 0.00030 0.00053 0.00013 67 8 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 68 2S -0.00148 0.00562 0.00000 0.00002 0.00044 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 0.00003 0.00000 -0.00002 -0.00001 75 3PX -0.00004 0.00012 0.00000 0.00000 0.00002 76 3PY 0.00003 0.00002 0.00000 -0.00001 0.00001 77 3PZ -0.00002 0.00004 0.00001 -0.00001 -0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00001 0.00000 88 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00006 0.00000 0.00006 0.00000 91 3S -0.00007 0.00024 0.00000 0.00007 0.00000 92 3PX -0.00010 0.00029 0.00000 0.00004 0.00000 93 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00003 94 3PZ -0.00009 0.00036 0.00000 0.00014 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 -0.00002 0.00000 -0.00001 0.00000 103 13 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 104 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 113 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 130 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 131 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21494 62 2S 0.11019 0.14807 63 6 H 1S -0.00049 -0.00717 0.21524 64 2S -0.00776 -0.02136 0.11416 0.16241 65 7 H 1S -0.00004 -0.00158 0.00000 0.00034 0.21494 66 2S -0.00158 -0.00666 0.00037 0.00357 0.11019 67 8 H 1S 0.00000 0.00037 -0.00003 -0.00142 -0.00049 68 2S 0.00034 0.00357 -0.00142 -0.00581 -0.00776 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00025 0.00000 0.00012 0.00000 71 2PX -0.00001 0.00004 0.00000 0.00011 0.00000 72 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 73 2PZ 0.00000 -0.00040 0.00000 0.00035 0.00000 74 3S -0.00029 -0.00196 0.00006 0.00106 0.00006 75 3PX -0.00045 0.00107 0.00002 0.00090 -0.00003 76 3PY -0.00003 -0.00003 0.00003 0.00031 -0.00002 77 3PZ -0.00037 -0.00186 0.00016 0.00208 0.00008 78 4XX 0.00000 0.00002 0.00000 -0.00001 0.00000 79 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 82 4XZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 85 2S 0.00002 0.00046 0.00000 -0.00017 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00014 0.00000 0.00004 -0.00001 89 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00003 0.00000 -0.00001 0.00000 91 3S 0.00006 0.00072 0.00000 0.00014 -0.00029 92 3PX -0.00003 0.00104 0.00002 0.00052 -0.00045 93 3PY -0.00002 -0.00027 0.00001 0.00021 -0.00003 94 3PZ 0.00008 0.00050 0.00000 0.00003 -0.00037 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 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 0.00000 -0.00001 0.00000 0.00002 0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00013 0.00000 -0.00015 -0.00037 105 14 H 1S -0.00001 -0.00046 0.00000 -0.00032 0.00000 106 2S -0.00037 -0.00173 -0.00028 -0.00125 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00005 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00011 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 112 3S 0.00000 -0.00006 0.00009 0.00122 0.00010 113 3PX 0.00000 0.00016 0.00004 0.00080 0.00005 114 3PY 0.00001 0.00009 -0.00002 -0.00045 0.00002 115 3PZ 0.00000 0.00001 -0.00004 -0.00028 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 123 2S 0.00000 0.00002 -0.00002 -0.00041 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 125 2S 0.00000 0.00013 -0.00001 -0.00025 0.00000 126 2PX 0.00000 0.00033 -0.00002 -0.00076 0.00000 127 2PY 0.00000 0.00002 0.00000 0.00002 0.00000 128 2PZ 0.00000 0.00003 0.00000 0.00023 0.00000 129 3S 0.00010 0.00161 -0.00073 -0.00308 0.00000 130 3PX 0.00005 0.00102 -0.00014 -0.00045 0.00000 131 3PY 0.00002 0.00019 -0.00008 -0.00014 0.00001 132 3PZ 0.00003 0.00028 -0.00002 0.00025 0.00000 133 4XX 0.00000 -0.00002 0.00000 -0.00010 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00061 0.00000 140 2S 0.00000 -0.00023 0.00053 0.00540 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00001 0.00000 166 3PX 0.00000 -0.00005 0.00000 0.00009 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.14807 67 8 H 1S -0.00717 0.21524 68 2S -0.02136 0.11416 0.16241 69 9 C 1S 0.00000 0.00000 0.00000 2.05401 70 2S 0.00001 0.00000 0.00000 -0.01372 0.32541 71 2PX 0.00014 0.00000 0.00004 0.00000 0.00000 72 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00003 0.00000 -0.00001 0.00000 0.00000 74 3S 0.00072 0.00000 0.00014 -0.03117 0.21191 75 3PX 0.00104 0.00002 0.00052 0.00000 0.00000 76 3PY -0.00027 0.00001 0.00021 0.00000 0.00000 77 3PZ 0.00050 0.00000 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00086 -0.01125 79 4YY 0.00000 0.00000 0.00000 -0.00138 -0.00113 80 4ZZ 0.00001 0.00000 0.00000 -0.00149 0.00043 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00206 0.03214 85 2S -0.00001 0.00000 0.00002 -0.00147 0.01443 86 11 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00078 87 2S -0.00025 0.00000 0.00012 -0.00078 0.01351 88 2PX 0.00004 0.00000 0.00011 0.00000 0.00000 89 2PY 0.00001 0.00000 0.00002 -0.00375 0.04894 90 2PZ -0.00040 0.00000 0.00035 0.00000 0.00000 91 3S -0.00196 0.00006 0.00106 -0.00011 0.01027 92 3PX 0.00107 0.00002 0.00090 0.00000 0.00000 93 3PY -0.00003 0.00003 0.00031 -0.00167 0.02432 94 3PZ -0.00186 0.00016 0.00208 0.00000 0.00000 95 4XX 0.00002 0.00000 -0.00001 0.00000 -0.00047 96 4YY -0.00001 0.00000 0.00000 -0.00032 0.00361 97 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00078 98 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00003 0.00000 0.00000 0.00000 -0.00019 102 2S 0.00046 0.00000 -0.00017 0.00021 -0.00271 103 13 H 1S -0.00046 0.00000 -0.00032 0.00000 0.00000 104 2S -0.00173 -0.00028 -0.00125 0.00000 0.00013 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 106 2S -0.00013 0.00000 -0.00015 0.00012 -0.00190 107 15 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2S 0.00013 -0.00001 -0.00025 0.00000 0.00000 109 2PX 0.00033 -0.00002 -0.00076 0.00000 0.00000 110 2PY 0.00002 0.00000 0.00002 0.00000 0.00000 111 2PZ 0.00003 0.00000 0.00023 0.00000 -0.00001 112 3S 0.00161 -0.00073 -0.00308 0.00001 -0.00036 113 3PX 0.00102 -0.00014 -0.00045 0.00001 -0.00005 114 3PY 0.00019 -0.00008 -0.00014 0.00001 -0.00025 115 3PZ 0.00028 -0.00002 0.00025 0.00000 -0.00023 116 4XX -0.00002 0.00000 -0.00010 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00006 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00002 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00061 0.00000 0.00000 123 2S -0.00023 0.00053 0.00540 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00005 0.00000 -0.00004 126 2PX 0.00001 0.00000 0.00011 0.00000 -0.00005 127 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 128 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00017 129 3S -0.00006 0.00009 0.00122 0.00006 -0.00044 130 3PX 0.00016 0.00004 0.00080 0.00004 -0.00097 131 3PY 0.00009 -0.00002 -0.00045 0.00000 0.00005 132 3PZ 0.00001 -0.00004 -0.00028 0.00016 -0.00128 133 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00002 -0.00002 -0.00041 0.00000 0.00011 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 147 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00001 0.00000 0.00000 181 3PX -0.00005 0.00000 0.00009 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.33893 72 2PY 0.00000 0.42653 73 2PZ 0.00000 0.00000 0.40320 74 3S 0.00000 0.00000 0.00000 0.26067 75 3PX 0.13288 0.00000 0.00000 0.00000 0.16356 76 3PY 0.00000 0.07769 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.07430 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00740 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00149 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00156 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00037 0.03122 0.06615 0.04396 0.00013 85 2S 0.00023 0.01925 0.04286 0.03312 0.00012 86 11 C 1S 0.00000 -0.00375 0.00000 -0.00011 0.00000 87 2S 0.00000 0.04894 0.00000 0.01027 0.00000 88 2PX 0.03748 0.00000 0.00000 0.00000 0.05444 89 2PY 0.00000 0.10552 0.00000 0.03326 0.00000 90 2PZ 0.00000 0.00000 0.00333 0.00000 0.00000 91 3S 0.00000 0.03326 0.00000 -0.01073 0.00000 92 3PX 0.05444 0.00000 0.00000 0.00000 0.09147 93 3PY 0.00000 0.01491 0.00000 0.01289 0.00000 94 3PZ 0.00000 0.00000 0.00677 0.00000 0.00000 95 4XX 0.00000 -0.00101 0.00000 -0.00076 0.00000 96 4YY 0.00000 0.00208 0.00000 0.00356 0.00000 97 4ZZ 0.00000 -0.00178 0.00000 -0.00208 0.00000 98 4XY 0.00276 0.00000 0.00000 0.00000 0.00166 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00271 0.00000 0.00000 101 12 H 1S 0.00000 -0.00062 -0.00014 -0.00327 0.00001 102 2S -0.00001 -0.00808 -0.00250 -0.01078 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00016 0.00000 104 2S 0.00000 0.00045 0.00004 0.00175 0.00000 105 14 H 1S 0.00000 -0.00037 -0.00018 -0.00403 -0.00001 106 2S -0.00002 -0.00509 -0.00233 -0.01416 -0.00006 107 15 C 1S 0.00000 0.00000 0.00000 0.00001 0.00002 108 2S -0.00001 0.00000 -0.00001 -0.00034 -0.00059 109 2PX -0.00001 -0.00001 -0.00001 -0.00026 -0.00003 110 2PY 0.00001 0.00001 -0.00002 -0.00036 0.00019 111 2PZ -0.00004 -0.00001 -0.00001 -0.00050 -0.00098 112 3S -0.00050 -0.00005 -0.00081 -0.00327 -0.00256 113 3PX -0.00002 -0.00026 0.00002 -0.00104 0.00051 114 3PY 0.00030 0.00005 -0.00056 -0.00200 0.00116 115 3PZ -0.00035 0.00000 -0.00054 -0.00107 -0.00154 116 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 118 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00008 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00002 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00002 0.00000 0.00000 0.00015 0.00027 124 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 125 2S -0.00004 0.00000 -0.00017 -0.00011 -0.00104 126 2PX -0.00001 0.00000 -0.00020 -0.00037 -0.00003 127 2PY 0.00000 0.00001 0.00000 -0.00005 0.00002 128 2PZ 0.00002 -0.00001 -0.00041 -0.00209 -0.00075 129 3S -0.00102 0.00000 -0.00141 0.00273 -0.00459 130 3PX -0.00004 0.00002 -0.00280 0.00087 0.00066 131 3PY 0.00004 -0.00002 0.00013 0.00010 0.00012 132 3PZ 0.00003 -0.00005 -0.00057 -0.00287 -0.00091 133 4XX 0.00000 0.00000 -0.00001 -0.00012 -0.00005 134 4YY 0.00000 0.00000 0.00000 -0.00010 -0.00006 135 4ZZ 0.00002 0.00000 0.00010 0.00040 0.00025 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00001 0.00000 0.00003 -0.00006 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00008 0.00001 140 2S 0.00003 0.00002 0.00040 0.00138 0.00043 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 142 2S 0.00000 0.00000 0.00000 0.00004 -0.00026 143 2PX 0.00000 0.00000 0.00000 0.00008 -0.00019 144 2PY 0.00000 0.00000 0.00000 0.00003 0.00002 145 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00018 146 3S -0.00024 0.00000 0.00002 0.00023 -0.00196 147 3PX 0.00070 0.00001 0.00002 0.00058 0.00314 148 3PY 0.00001 0.00000 0.00001 0.00019 0.00010 149 3PZ -0.00038 0.00001 0.00000 0.00005 -0.00161 150 4XX 0.00000 0.00000 0.00000 0.00001 0.00005 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 152 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00034 157 2S 0.00071 -0.00003 0.00000 -0.00158 0.00294 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00000 0.00000 0.00003 0.00029 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 -0.00008 -0.00004 162 2PX 0.00000 0.00000 0.00000 0.00019 -0.00004 163 2PY 0.00000 0.00000 0.00000 0.00002 -0.00003 164 2PZ 0.00000 0.00000 0.00000 0.00034 0.00017 165 3S -0.00011 0.00000 -0.00011 -0.00080 -0.00072 166 3PX -0.00017 0.00000 -0.00017 0.00178 0.00000 167 3PY -0.00003 0.00000 -0.00002 0.00010 -0.00036 168 3PZ -0.00009 0.00000 0.00002 0.00261 0.00117 169 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 171 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00004 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 180 3S -0.00001 -0.00001 0.00000 0.00005 -0.00014 181 3PX 0.00000 -0.00001 0.00001 -0.00009 -0.00002 182 3PY -0.00003 0.00000 0.00000 0.00008 -0.00032 183 3PZ 0.00001 0.00000 0.00000 -0.00017 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.05538 77 3PZ 0.00000 0.05078 78 4XX 0.00000 0.00000 0.00091 79 4YY 0.00000 0.00000 0.00004 0.00087 80 4ZZ 0.00000 0.00000 0.00003 -0.00017 0.00126 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.01313 0.02926 -0.00071 -0.00051 0.00255 85 2S 0.00975 0.02795 -0.00075 -0.00071 0.00263 86 11 C 1S -0.00167 0.00000 0.00000 -0.00032 0.00000 87 2S 0.02432 0.00000 -0.00047 0.00361 -0.00078 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.01491 0.00000 -0.00101 0.00208 -0.00178 90 2PZ 0.00000 0.00677 0.00000 0.00000 0.00000 91 3S 0.01289 0.00000 -0.00076 0.00356 -0.00208 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00080 0.00000 -0.00068 0.00071 -0.00195 94 3PZ 0.00000 0.00883 0.00000 0.00000 0.00000 95 4XX -0.00068 0.00000 0.00002 -0.00007 0.00001 96 4YY 0.00071 0.00000 -0.00007 -0.00004 -0.00001 97 4ZZ -0.00195 0.00000 0.00001 -0.00001 0.00004 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00065 0.00000 0.00000 0.00000 101 12 H 1S -0.00370 -0.00026 0.00000 0.00002 0.00001 102 2S -0.01358 -0.00216 0.00011 -0.00019 0.00025 103 13 H 1S 0.00036 0.00000 0.00000 0.00000 0.00000 104 2S 0.00338 -0.00001 0.00000 -0.00001 -0.00001 105 14 H 1S 0.00011 -0.00190 0.00000 0.00006 -0.00002 106 2S -0.00186 -0.00537 0.00004 0.00069 -0.00051 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S -0.00024 -0.00050 0.00000 0.00000 0.00000 109 2PX -0.00025 -0.00038 0.00000 0.00000 0.00000 110 2PY 0.00007 -0.00056 0.00000 0.00000 0.00000 111 2PZ -0.00072 -0.00039 0.00000 0.00000 0.00000 112 3S -0.00119 -0.00320 0.00001 0.00003 -0.00003 113 3PX -0.00096 -0.00069 0.00000 -0.00001 0.00001 114 3PY -0.00002 -0.00156 0.00001 0.00003 -0.00006 115 3PZ -0.00083 -0.00074 0.00001 0.00000 0.00001 116 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00003 -0.00003 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 121 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 123 2S 0.00018 0.00022 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00008 0.00000 0.00000 0.00000 125 2S -0.00006 -0.00114 0.00000 0.00000 0.00001 126 2PX -0.00004 -0.00118 0.00000 0.00000 0.00003 127 2PY 0.00017 -0.00008 0.00000 0.00000 0.00000 128 2PZ -0.00021 -0.00333 0.00000 0.00000 0.00005 129 3S -0.00021 -0.00167 0.00002 -0.00006 0.00012 130 3PX -0.00008 -0.00159 0.00001 -0.00004 0.00013 131 3PY 0.00078 0.00010 0.00000 0.00000 0.00000 132 3PZ -0.00025 -0.00184 0.00002 -0.00008 0.00017 133 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 134 4YY 0.00000 -0.00017 0.00000 0.00000 0.00000 135 4ZZ 0.00002 0.00071 0.00000 0.00000 0.00000 136 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 138 4YZ -0.00004 0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00003 0.00023 0.00000 0.00000 0.00000 140 2S 0.00029 0.00297 0.00000 0.00000 -0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00003 0.00000 0.00000 0.00000 143 2PX -0.00002 0.00006 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 3S -0.00001 0.00014 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 148 3PY 0.00003 0.00010 0.00000 0.00000 0.00000 149 3PZ 0.00003 -0.00001 0.00001 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S -0.00009 -0.00007 0.00002 0.00000 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00003 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 162 2PX -0.00004 0.00022 0.00000 0.00000 0.00000 163 2PY 0.00002 0.00003 0.00000 0.00000 0.00000 164 2PZ -0.00003 0.00031 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00119 0.00000 0.00000 0.00000 166 3PX -0.00020 0.00139 0.00001 0.00000 -0.00001 167 3PY 0.00015 0.00008 0.00000 0.00000 0.00000 168 3PZ -0.00015 0.00138 0.00000 0.00000 -0.00001 169 4XX -0.00001 0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00002 0.00000 0.00000 0.00000 177 2PX -0.00002 0.00002 0.00000 0.00000 0.00000 178 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 180 3S -0.00006 0.00012 0.00000 0.00000 0.00000 181 3PX -0.00019 0.00008 0.00000 0.00000 0.00000 182 3PY -0.00012 0.00005 0.00000 0.00000 0.00000 183 3PZ -0.00008 -0.00003 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00068 82 4XZ 0.00000 0.00030 83 4YZ 0.00000 0.00000 0.00167 84 10 H 1S 0.00002 0.00003 0.00388 0.21556 85 2S 0.00000 0.00001 0.00086 0.11156 0.15352 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00021 87 2S 0.00000 0.00000 0.00000 -0.00019 -0.00271 88 2PX 0.00276 0.00000 0.00000 0.00000 -0.00001 89 2PY 0.00000 0.00000 0.00000 -0.00062 -0.00808 90 2PZ 0.00000 0.00000 0.00271 -0.00014 -0.00250 91 3S 0.00000 0.00000 0.00000 -0.00327 -0.01078 92 3PX 0.00166 0.00000 0.00000 0.00001 0.00001 93 3PY 0.00000 0.00000 0.00000 -0.00370 -0.01358 94 3PZ 0.00000 0.00000 0.00065 -0.00026 -0.00216 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00011 96 4YY 0.00000 0.00000 0.00000 0.00002 -0.00019 97 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00025 98 4XY 0.00018 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 -0.00041 0.00009 0.00039 101 12 H 1S 0.00000 0.00000 0.00009 -0.00001 -0.00081 102 2S 0.00000 0.00000 0.00039 -0.00081 -0.00512 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 -0.00013 105 14 H 1S 0.00000 0.00000 0.00006 -0.00001 -0.00084 106 2S 0.00000 0.00000 0.00017 -0.00074 -0.00407 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 -0.00001 112 3S -0.00001 0.00001 -0.00001 0.00000 0.00002 113 3PX 0.00000 0.00000 -0.00003 0.00000 -0.00006 114 3PY 0.00001 0.00000 0.00001 0.00000 0.00004 115 3PZ 0.00000 0.00001 0.00001 0.00001 0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00000 0.00000 0.00009 126 2PX 0.00000 0.00001 0.00000 0.00000 0.00007 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 128 2PZ 0.00000 0.00005 0.00000 0.00000 0.00026 129 3S 0.00000 0.00006 0.00000 0.00003 0.00046 130 3PX 0.00000 0.00001 -0.00001 0.00008 0.00076 131 3PY 0.00002 0.00000 -0.00004 0.00002 0.00017 132 3PZ 0.00000 0.00013 0.00000 -0.00002 0.00040 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 149 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 157 2S 0.00001 0.00000 0.00000 0.00002 0.00028 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00013 166 3PX 0.00000 -0.00001 0.00000 0.00000 0.00014 167 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 168 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 C 1S 2.05401 87 2S -0.01372 0.32541 88 2PX 0.00000 0.00000 0.33893 89 2PY 0.00000 0.00000 0.00000 0.42653 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.40320 91 3S -0.03117 0.21191 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 95 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 96 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 97 4ZZ -0.00149 0.00043 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00206 0.03214 0.00037 0.03123 0.06615 102 2S -0.00147 0.01443 0.00023 0.01925 0.04286 103 13 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 104 2S 0.00012 -0.00190 -0.00002 -0.00508 -0.00233 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00000 0.00045 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 109 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 112 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 113 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 114 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 115 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00011 0.00003 0.00002 0.00040 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 126 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 127 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 128 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 129 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 130 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 131 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 132 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 147 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 148 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 149 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 167 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 181 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 182 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 183 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.26067 92 3PX 0.00000 0.16356 93 3PY 0.00000 0.00000 0.05538 94 3PZ 0.00000 0.00000 0.00000 0.05079 95 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 96 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 97 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.04396 0.00013 0.01313 0.02926 -0.00071 102 2S 0.03312 0.00012 0.00975 0.02794 -0.00075 103 13 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 104 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 105 14 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 106 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 107 15 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 108 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 109 2PX -0.00037 -0.00003 -0.00004 -0.00118 0.00000 110 2PY -0.00005 0.00002 0.00017 -0.00008 0.00000 111 2PZ -0.00209 -0.00075 -0.00021 -0.00333 0.00000 112 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 113 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 114 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 115 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 116 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 117 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 118 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 121 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 122 16 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 123 2S 0.00138 0.00043 0.00029 0.00297 0.00000 124 17 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 125 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 126 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 127 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 128 2PZ -0.00050 -0.00098 -0.00072 -0.00039 0.00000 129 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 130 3PX -0.00104 0.00051 -0.00096 -0.00069 0.00000 131 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 132 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 133 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 134 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 135 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 138 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 139 18 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 140 2S 0.00015 0.00027 0.00018 0.00022 0.00000 141 19 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 143 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 144 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 145 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 146 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 147 3PX 0.00058 0.00314 0.00000 0.00037 0.00000 148 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 149 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 150 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 157 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00003 0.00029 0.00001 0.00003 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00000 0.00000 0.00002 0.00000 162 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 163 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 164 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 165 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 166 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 167 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 168 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 169 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 177 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 178 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 179 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 180 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 181 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 182 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 183 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 184 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 186 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 96 97 98 99 100 96 4YY 0.00087 97 4ZZ -0.00017 0.00126 98 4XY 0.00000 0.00000 0.00068 99 4XZ 0.00000 0.00000 0.00000 0.00030 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 101 12 H 1S -0.00051 0.00255 0.00002 0.00003 0.00388 102 2S -0.00071 0.00263 0.00000 0.00001 0.00086 103 13 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 104 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 112 3S -0.00006 0.00012 0.00000 0.00006 0.00000 113 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 114 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 115 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 130 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 131 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 132 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21556 102 2S 0.11156 0.15352 103 13 H 1S -0.00001 -0.00084 0.21796 104 2S -0.00074 -0.00407 0.11434 0.16020 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21796 106 2S 0.00000 -0.00013 0.00000 0.00000 0.11434 107 15 C 1S 0.00000 0.00000 0.00000 0.00014 0.00000 108 2S 0.00000 0.00009 -0.00011 -0.00217 0.00000 109 2PX 0.00000 0.00007 -0.00019 -0.00215 0.00000 110 2PY 0.00000 0.00002 -0.00026 -0.00467 0.00000 111 2PZ 0.00000 0.00026 -0.00006 -0.00099 0.00000 112 3S 0.00003 0.00046 -0.00272 -0.01047 0.00009 113 3PX 0.00008 0.00076 -0.00225 -0.00540 0.00000 114 3PY 0.00002 0.00017 -0.00025 -0.00347 0.00023 115 3PZ -0.00002 0.00040 -0.00060 -0.00221 -0.00001 116 4XX 0.00000 0.00001 -0.00001 -0.00026 0.00000 117 4YY 0.00000 0.00000 0.00005 0.00079 0.00000 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00021 0.00000 119 4XY 0.00000 0.00000 0.00004 0.00007 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 121 4YZ 0.00000 0.00000 0.00003 0.00009 0.00000 122 16 H 1S 0.00000 0.00000 -0.00001 -0.00061 0.00000 123 2S 0.00000 -0.00017 -0.00055 -0.00277 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00008 -0.00011 126 2PX 0.00000 0.00000 0.00000 0.00002 -0.00019 127 2PY 0.00000 0.00000 0.00000 0.00037 -0.00026 128 2PZ 0.00000 -0.00001 0.00000 0.00002 -0.00006 129 3S 0.00000 0.00002 0.00009 0.00155 -0.00272 130 3PX 0.00000 -0.00006 0.00000 0.00006 -0.00225 131 3PY 0.00000 0.00004 0.00023 0.00307 -0.00025 132 3PZ 0.00001 0.00006 -0.00001 0.00000 -0.00060 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4YY 0.00000 0.00000 0.00000 0.00001 0.00005 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00002 0.00000 -0.00019 -0.00055 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00017 0.00000 147 3PX 0.00000 0.00001 0.00000 -0.00015 0.00000 148 3PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 149 3PZ -0.00001 -0.00006 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00002 0.00028 0.00000 0.00009 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00001 -0.00004 166 3PX 0.00000 -0.00001 0.00000 -0.00004 -0.00017 167 3PY 0.00000 -0.00001 0.00000 -0.00004 -0.00002 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 176 2S 0.00000 0.00000 0.00000 0.00014 0.00000 177 2PX 0.00000 0.00001 0.00000 -0.00025 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00019 0.00000 179 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 180 3S 0.00000 0.00013 -0.00004 0.00114 0.00000 181 3PX 0.00000 0.00014 -0.00017 -0.00162 0.00000 182 3PY 0.00000 -0.00001 -0.00002 0.00111 0.00000 183 3PZ 0.00000 -0.00012 0.00000 0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 185 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.16020 107 15 C 1S 0.00000 2.05238 108 2S 0.00008 -0.01289 0.32791 109 2PX 0.00002 0.00000 0.00000 0.33701 110 2PY 0.00037 0.00000 0.00000 0.00000 0.41023 111 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 3S 0.00155 -0.03549 0.23324 0.00000 0.00000 113 3PX 0.00006 0.00000 0.00000 0.05990 0.00000 114 3PY 0.00307 0.00000 0.00000 0.00000 0.09375 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00109 -0.00487 0.00000 0.00000 117 4YY 0.00001 -0.00115 -0.00452 0.00000 0.00000 118 4ZZ 0.00000 -0.00129 -0.00127 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00183 0.03050 0.00032 0.01484 123 2S -0.00019 -0.00100 0.01208 -0.00025 0.00949 124 17 C 1S 0.00014 0.00000 -0.00015 0.00000 -0.00108 125 2S -0.00217 -0.00015 0.00372 0.00000 0.02333 126 2PX -0.00215 0.00000 0.00000 0.00175 0.00000 127 2PY -0.00467 -0.00108 0.02333 0.00000 0.08382 128 2PZ -0.00099 0.00000 0.00000 0.00000 0.00000 129 3S -0.01047 0.00069 0.00241 0.00000 0.03031 130 3PX -0.00540 0.00000 0.00000 0.00355 0.00000 131 3PY -0.00347 -0.00050 0.01298 0.00000 0.03121 132 3PZ -0.00221 0.00000 0.00000 0.00000 0.00000 133 4XX -0.00026 0.00000 -0.00029 0.00000 -0.00106 134 4YY 0.00079 -0.00012 0.00293 0.00000 0.00395 135 4ZZ -0.00021 0.00000 -0.00028 0.00000 -0.00069 136 4XY 0.00007 0.00000 0.00000 0.00074 0.00000 137 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00009 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00061 0.00000 -0.00013 0.00000 -0.00035 140 2S -0.00277 0.00014 -0.00213 0.00002 -0.00525 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 -0.00011 -0.00026 -0.00018 143 2PX -0.00001 0.00000 -0.00038 -0.00067 -0.00019 144 2PY 0.00000 0.00000 -0.00003 -0.00042 0.00002 145 2PZ 0.00000 0.00000 -0.00012 -0.00025 -0.00011 146 3S -0.00017 0.00008 -0.00069 -0.00236 -0.00148 147 3PX -0.00015 0.00026 -0.00303 -0.00150 -0.00116 148 3PY -0.00001 0.00001 -0.00024 -0.00244 0.00001 149 3PZ -0.00001 0.00007 -0.00098 -0.00146 -0.00058 150 4XX 0.00000 0.00000 0.00005 0.00019 0.00000 151 4YY 0.00000 0.00000 -0.00001 -0.00007 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00001 153 4XY 0.00000 0.00000 0.00001 0.00005 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00000 -0.00005 0.00007 0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00014 0.00062 0.00002 160 22 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 161 2S 0.00014 0.00000 -0.00001 -0.00003 -0.00003 162 2PX -0.00025 0.00000 -0.00001 0.00001 -0.00013 163 2PY 0.00019 0.00000 -0.00008 -0.00008 -0.00025 164 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00003 165 3S 0.00114 -0.00001 -0.00016 -0.00096 0.00106 166 3PX -0.00162 0.00001 -0.00040 0.00009 -0.00207 167 3PY 0.00111 0.00008 -0.00234 -0.00129 -0.00413 168 3PZ 0.00004 0.00000 -0.00007 0.00007 -0.00055 169 4XX -0.00005 0.00000 0.00000 0.00000 -0.00003 170 4YY -0.00002 0.00000 -0.00001 -0.00001 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 175 23 O 1S 0.00000 0.00000 -0.00005 -0.00053 -0.00003 176 2S 0.00000 -0.00001 0.00073 0.01023 0.00083 177 2PX 0.00000 -0.00024 0.01298 0.04076 0.00521 178 2PY 0.00000 -0.00003 0.00132 0.00504 -0.00023 179 2PZ 0.00000 -0.00003 0.00178 0.00738 0.00055 180 3S 0.00001 0.00072 -0.00596 0.01349 -0.00190 181 3PX -0.00004 -0.00260 0.02624 0.03802 0.00724 182 3PY -0.00004 -0.00047 0.00421 0.00893 -0.00322 183 3PZ 0.00000 -0.00028 0.00322 0.00689 0.00077 184 4XX 0.00000 -0.00017 0.00241 0.00074 0.00092 185 4YY 0.00000 0.00000 -0.00003 0.00052 0.00000 186 4ZZ 0.00000 0.00000 -0.00026 -0.00044 0.00013 187 4XY 0.00000 -0.00006 0.00073 0.00161 0.00046 188 4XZ 0.00000 -0.00006 0.00056 0.00056 0.00009 189 4YZ 0.00000 -0.00001 0.00009 0.00027 0.00010 111 112 113 114 115 111 2PZ 0.41201 112 3S 0.00000 0.33546 113 3PX 0.00000 0.00000 0.05702 114 3PY 0.00000 0.00000 0.00000 0.08169 115 3PZ 0.08640 0.00000 0.00000 0.00000 0.06335 116 4XX 0.00000 -0.00633 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00255 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.08480 0.03998 0.00103 0.00667 0.04257 123 2S 0.05441 0.01803 0.00061 0.00686 0.03892 124 17 C 1S 0.00000 0.00069 0.00000 -0.00050 0.00000 125 2S 0.00000 0.00241 0.00000 0.01298 0.00000 126 2PX 0.00000 0.00000 0.00355 0.00000 0.00000 127 2PY 0.00000 0.03031 0.00000 0.03121 0.00000 128 2PZ 0.00064 0.00000 0.00000 0.00000 0.00383 129 3S 0.00000 -0.02306 0.00000 0.00763 0.00000 130 3PX 0.00000 0.00000 0.00342 0.00000 0.00000 131 3PY 0.00000 0.00763 0.00000 0.00902 0.00000 132 3PZ 0.00383 0.00000 0.00000 0.00000 0.00712 133 4XX 0.00000 -0.00126 0.00000 -0.00248 0.00000 134 4YY 0.00000 0.00454 0.00000 0.00309 0.00000 135 4ZZ 0.00000 -0.00153 0.00000 -0.00127 0.00000 136 4XY 0.00000 0.00000 0.00035 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00111 0.00000 0.00000 0.00000 0.00051 139 18 H 1S -0.00010 -0.00339 -0.00001 -0.00262 -0.00020 140 2S -0.00145 -0.01081 0.00006 -0.00755 -0.00141 141 19 C 1S 0.00000 0.00006 0.00012 0.00008 0.00002 142 2S -0.00007 -0.00069 -0.00123 -0.00133 0.00009 143 2PX -0.00024 -0.00343 -0.00213 -0.00041 -0.00096 144 2PY -0.00015 0.00058 -0.00272 -0.00066 -0.00048 145 2PZ -0.00001 -0.00112 -0.00187 -0.00016 0.00001 146 3S -0.00065 0.00055 -0.00164 -0.00340 -0.00008 147 3PX -0.00151 -0.00725 -0.00183 -0.00088 -0.00136 148 3PY -0.00098 0.00053 -0.00331 0.00012 -0.00074 149 3PZ 0.00000 -0.00292 -0.00028 -0.00054 0.00008 150 4XX 0.00007 0.00035 0.00026 0.00000 0.00044 151 4YY -0.00002 -0.00020 -0.00077 0.00008 -0.00014 152 4ZZ 0.00000 -0.00002 0.00070 -0.00006 -0.00007 153 4XY 0.00001 0.00005 -0.00013 -0.00005 0.00000 154 4XZ 0.00001 -0.00007 0.00006 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 156 20 H 1S 0.00000 0.00006 0.00051 -0.00007 -0.00022 157 2S 0.00007 -0.00073 0.00343 -0.00002 -0.00175 158 21 H 1S 0.00000 0.00014 0.00011 -0.00002 0.00007 159 2S 0.00004 0.00118 0.00036 0.00013 0.00048 160 22 O 1S 0.00000 -0.00009 0.00003 -0.00010 0.00000 161 2S 0.00000 0.00151 -0.00037 0.00101 0.00011 162 2PX 0.00000 -0.00024 0.00018 -0.00158 0.00022 163 2PY -0.00001 -0.00346 0.00085 -0.00459 0.00015 164 2PZ 0.00000 -0.00014 0.00012 -0.00032 0.00009 165 3S -0.00033 0.00962 -0.00337 0.00913 -0.00044 166 3PX -0.00005 -0.00113 0.00031 -0.00489 0.00055 167 3PY -0.00019 -0.01538 0.00222 -0.01312 0.00046 168 3PZ -0.00010 -0.00064 0.00045 -0.00127 0.00029 169 4XX 0.00000 0.00001 0.00002 -0.00025 0.00005 170 4YY 0.00000 -0.00046 0.00007 -0.00057 0.00003 171 4ZZ 0.00000 -0.00007 0.00002 -0.00011 -0.00001 172 4XY 0.00000 -0.00001 0.00003 0.00006 0.00002 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00002 0.00003 0.00001 175 23 O 1S -0.00010 0.00146 0.00017 -0.00016 0.00024 176 2S 0.00191 -0.02191 -0.00377 0.00175 -0.00282 177 2PX 0.00869 0.01037 0.00384 0.00115 0.00448 178 2PY 0.00071 0.00272 0.00038 0.00522 0.00031 179 2PZ -0.00048 -0.00011 0.00938 0.00026 0.00198 180 3S 0.00350 -0.06800 -0.01179 0.00100 -0.00614 181 3PX 0.00943 0.01925 0.00153 0.00171 0.00640 182 3PY 0.00147 0.00740 0.00121 0.01162 0.00068 183 3PZ -0.00446 -0.00148 0.01560 0.00049 0.00438 184 4XX 0.00099 0.00264 -0.00021 0.00040 0.00053 185 4YY 0.00007 0.00059 0.00051 -0.00016 0.00016 186 4ZZ 0.00001 -0.00005 0.00016 0.00016 -0.00022 187 4XY 0.00038 0.00032 0.00006 0.00047 0.00007 188 4XZ 0.00035 0.00015 0.00005 0.00001 0.00036 189 4YZ 0.00000 0.00002 0.00012 0.00005 0.00003 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00030 0.00183 118 4ZZ -0.00046 -0.00012 0.00220 119 4XY 0.00000 0.00000 0.00000 0.00133 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00151 -0.00094 0.00627 0.00003 0.00014 123 2S -0.00416 -0.00156 0.00681 0.00000 0.00005 124 17 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 125 2S -0.00029 0.00293 -0.00028 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 127 2PY -0.00106 0.00395 -0.00069 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00126 0.00454 -0.00153 0.00000 0.00000 130 3PX 0.00000 0.00000 0.00000 0.00035 0.00000 131 3PY -0.00248 0.00309 -0.00127 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 134 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 135 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 140 2S 0.00023 -0.00028 0.00011 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 143 2PX 0.00007 -0.00003 0.00003 0.00007 0.00004 144 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 145 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 146 3S -0.00016 -0.00013 0.00018 0.00011 -0.00006 147 3PX 0.00000 -0.00024 0.00039 0.00010 0.00008 148 3PY -0.00035 0.00003 0.00019 -0.00005 -0.00002 149 3PZ 0.00020 -0.00010 -0.00001 0.00006 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00009 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00005 0.00000 0.00001 -0.00001 0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00008 0.00010 0.00004 -0.00004 0.00000 166 3PX 0.00000 0.00004 0.00003 0.00013 -0.00001 167 3PY -0.00012 0.00014 0.00004 0.00012 -0.00001 168 3PZ 0.00001 0.00001 -0.00001 0.00001 0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00010 0.00000 0.00001 -0.00004 -0.00004 176 2S 0.00249 -0.00010 -0.00021 0.00075 0.00077 177 2PX 0.00152 -0.00050 -0.00007 0.00102 0.00299 178 2PY 0.00113 0.00014 -0.00001 0.00064 0.00024 179 2PZ 0.00286 -0.00010 0.00017 0.00024 0.00026 180 3S 0.00445 0.00027 -0.00138 0.00104 0.00073 181 3PX 0.00105 -0.00194 0.00057 0.00038 0.00152 182 3PY 0.00178 -0.00035 -0.00012 0.00134 0.00018 183 3PZ 0.00414 -0.00042 -0.00081 0.00009 0.00162 184 4XX 0.00000 -0.00006 0.00001 0.00005 0.00008 185 4YY 0.00012 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00001 187 4XY 0.00006 0.00001 -0.00003 -0.00002 0.00011 188 4XZ 0.00007 -0.00002 0.00000 0.00002 0.00000 189 4YZ 0.00008 0.00000 0.00000 -0.00001 0.00002 121 122 123 124 125 121 4YZ 0.00102 122 16 H 1S 0.00212 0.22177 123 2S 0.00043 0.11748 0.17058 124 17 C 1S 0.00000 0.00000 0.00014 2.05238 125 2S 0.00000 -0.00013 -0.00213 -0.01289 0.32791 126 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 127 2PY 0.00000 -0.00035 -0.00525 0.00000 0.00000 128 2PZ 0.00111 -0.00010 -0.00145 0.00000 0.00000 129 3S 0.00000 -0.00339 -0.01081 -0.03549 0.23324 130 3PX 0.00000 -0.00001 0.00006 0.00000 0.00000 131 3PY 0.00000 -0.00262 -0.00755 0.00000 0.00000 132 3PZ 0.00051 -0.00020 -0.00141 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00023 -0.00109 -0.00487 134 4YY 0.00000 0.00001 -0.00028 -0.00115 -0.00452 135 4ZZ 0.00000 0.00000 0.00011 -0.00129 -0.00127 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ -0.00013 0.00005 0.00027 0.00000 0.00000 139 18 H 1S 0.00005 -0.00002 -0.00097 -0.00183 0.03050 140 2S 0.00027 -0.00097 -0.00360 -0.00100 0.01208 141 19 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2S 0.00001 0.00000 0.00022 0.00000 -0.00011 143 2PX 0.00002 0.00000 0.00025 0.00000 -0.00038 144 2PY 0.00000 0.00000 0.00020 0.00000 -0.00003 145 2PZ 0.00000 0.00000 0.00032 0.00000 -0.00012 146 3S 0.00003 0.00015 0.00125 0.00008 -0.00069 147 3PX 0.00003 0.00022 0.00184 0.00026 -0.00303 148 3PY -0.00002 0.00022 0.00136 0.00001 -0.00024 149 3PZ 0.00000 0.00002 0.00031 0.00007 -0.00098 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00005 151 4YY 0.00000 0.00000 0.00002 0.00000 -0.00001 152 4ZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 154 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 -0.00001 -0.00050 0.00000 -0.00005 158 21 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 159 2S 0.00000 0.00000 0.00025 0.00000 0.00014 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 161 2S 0.00000 0.00000 0.00003 -0.00001 0.00073 162 2PX 0.00000 0.00000 0.00007 -0.00024 0.01298 163 2PY 0.00000 0.00000 0.00015 -0.00003 0.00132 164 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.00178 165 3S 0.00000 0.00002 0.00041 0.00072 -0.00596 166 3PX 0.00003 0.00002 0.00047 -0.00260 0.02624 167 3PY 0.00002 0.00004 0.00124 -0.00047 0.00421 168 3PZ -0.00002 0.00000 -0.00012 -0.00028 0.00322 169 4XX 0.00000 0.00000 0.00001 -0.00017 0.00241 170 4YY 0.00000 0.00000 0.00002 0.00000 -0.00003 171 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00026 172 4XY 0.00000 0.00000 0.00000 -0.00006 0.00073 173 4XZ 0.00000 0.00000 -0.00001 -0.00006 0.00056 174 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00009 175 23 O 1S -0.00001 0.00000 0.00014 0.00000 0.00000 176 2S 0.00011 -0.00007 -0.00200 0.00000 -0.00001 177 2PX 0.00024 -0.00001 0.00009 0.00000 -0.00001 178 2PY 0.00010 0.00000 -0.00001 0.00000 -0.00008 179 2PZ 0.00001 -0.00024 -0.00550 0.00000 0.00000 180 3S 0.00018 -0.00261 -0.01094 -0.00001 -0.00016 181 3PX 0.00013 0.00087 0.00396 0.00001 -0.00040 182 3PY 0.00022 -0.00001 0.00002 0.00008 -0.00234 183 3PZ 0.00006 -0.00506 -0.02121 0.00000 -0.00007 184 4XX 0.00002 0.00002 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00001 186 4ZZ 0.00000 0.00007 0.00059 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00001 188 4XZ 0.00001 0.00009 0.00013 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 127 128 129 130 126 2PX 0.33701 127 2PY 0.00000 0.41023 128 2PZ 0.00000 0.00000 0.41201 129 3S 0.00000 0.00000 0.00000 0.33546 130 3PX 0.05990 0.00000 0.00000 0.00000 0.05702 131 3PY 0.00000 0.09375 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.08640 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00633 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00255 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00099 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00032 0.01484 0.08480 0.03998 0.00103 140 2S -0.00025 0.00949 0.05441 0.01803 0.00061 141 19 C 1S 0.00000 0.00000 0.00000 0.00006 0.00012 142 2S -0.00026 -0.00018 -0.00007 -0.00069 -0.00123 143 2PX -0.00067 -0.00019 -0.00024 -0.00343 -0.00213 144 2PY -0.00042 0.00002 -0.00015 0.00058 -0.00272 145 2PZ -0.00025 -0.00011 -0.00001 -0.00112 -0.00187 146 3S -0.00236 -0.00148 -0.00065 0.00055 -0.00164 147 3PX -0.00150 -0.00116 -0.00151 -0.00725 -0.00183 148 3PY -0.00244 0.00001 -0.00098 0.00053 -0.00331 149 3PZ -0.00146 -0.00058 0.00000 -0.00292 -0.00028 150 4XX 0.00019 0.00000 0.00007 0.00035 0.00026 151 4YY -0.00007 0.00000 -0.00002 -0.00020 -0.00077 152 4ZZ 0.00002 -0.00001 0.00000 -0.00002 0.00070 153 4XY 0.00005 0.00000 0.00001 0.00005 -0.00013 154 4XZ 0.00005 0.00000 0.00001 -0.00007 0.00006 155 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00006 0.00051 157 2S 0.00007 0.00004 0.00007 -0.00073 0.00343 158 21 H 1S 0.00000 0.00000 0.00000 0.00014 0.00011 159 2S 0.00062 0.00002 0.00004 0.00118 0.00036 160 22 O 1S -0.00053 -0.00003 -0.00010 0.00146 0.00017 161 2S 0.01023 0.00083 0.00191 -0.02191 -0.00377 162 2PX 0.04076 0.00521 0.00869 0.01037 0.00384 163 2PY 0.00504 -0.00023 0.00071 0.00272 0.00038 164 2PZ 0.00738 0.00055 -0.00048 -0.00011 0.00938 165 3S 0.01349 -0.00190 0.00350 -0.06800 -0.01179 166 3PX 0.03802 0.00724 0.00943 0.01925 0.00153 167 3PY 0.00893 -0.00322 0.00147 0.00740 0.00121 168 3PZ 0.00689 0.00077 -0.00446 -0.00148 0.01560 169 4XX 0.00074 0.00092 0.00099 0.00264 -0.00021 170 4YY 0.00052 0.00000 0.00007 0.00059 0.00051 171 4ZZ -0.00044 0.00013 0.00001 -0.00005 0.00016 172 4XY 0.00161 0.00046 0.00038 0.00032 0.00006 173 4XZ 0.00056 0.00009 0.00035 0.00015 0.00005 174 4YZ 0.00027 0.00010 0.00000 0.00002 0.00012 175 23 O 1S 0.00000 0.00000 0.00000 -0.00009 0.00003 176 2S -0.00003 -0.00003 0.00000 0.00151 -0.00037 177 2PX 0.00001 -0.00013 0.00000 -0.00024 0.00018 178 2PY -0.00008 -0.00025 -0.00001 -0.00346 0.00085 179 2PZ 0.00000 -0.00003 0.00000 -0.00014 0.00012 180 3S -0.00096 0.00106 -0.00033 0.00962 -0.00337 181 3PX 0.00009 -0.00207 -0.00005 -0.00113 0.00031 182 3PY -0.00129 -0.00413 -0.00019 -0.01538 0.00222 183 3PZ 0.00007 -0.00055 -0.00010 -0.00064 0.00045 184 4XX 0.00000 -0.00003 0.00000 0.00001 0.00002 185 4YY -0.00001 -0.00005 0.00000 -0.00046 0.00007 186 4ZZ 0.00000 -0.00001 0.00000 -0.00007 0.00002 187 4XY 0.00001 0.00009 0.00000 -0.00001 0.00003 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00002 0.00000 0.00001 0.00002 131 132 133 134 135 131 3PY 0.08169 132 3PZ 0.00000 0.06335 133 4XX 0.00000 0.00000 0.00341 134 4YY 0.00000 0.00000 -0.00030 0.00183 135 4ZZ 0.00000 0.00000 -0.00046 -0.00012 0.00220 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00667 0.04257 -0.00151 -0.00094 0.00627 140 2S 0.00686 0.03892 -0.00416 -0.00156 0.00681 141 19 C 1S 0.00008 0.00002 0.00000 0.00000 0.00000 142 2S -0.00133 0.00009 0.00000 -0.00001 0.00001 143 2PX -0.00041 -0.00096 0.00007 -0.00003 0.00003 144 2PY -0.00066 -0.00048 -0.00002 0.00000 0.00002 145 2PZ -0.00016 0.00001 0.00002 -0.00001 0.00001 146 3S -0.00340 -0.00008 -0.00016 -0.00013 0.00018 147 3PX -0.00088 -0.00136 0.00000 -0.00024 0.00039 148 3PY 0.00012 -0.00074 -0.00035 0.00003 0.00019 149 3PZ -0.00054 0.00008 0.00020 -0.00010 -0.00001 150 4XX 0.00000 0.00044 0.00000 0.00000 0.00000 151 4YY 0.00008 -0.00014 0.00000 0.00000 0.00000 152 4ZZ -0.00006 -0.00007 0.00001 0.00000 0.00000 153 4XY -0.00005 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 155 4YZ -0.00003 0.00000 0.00001 0.00000 0.00000 156 20 H 1S -0.00007 -0.00022 0.00000 0.00000 0.00000 157 2S -0.00002 -0.00175 0.00009 0.00000 -0.00011 158 21 H 1S -0.00002 0.00007 0.00000 0.00000 0.00000 159 2S 0.00013 0.00048 -0.00005 0.00000 0.00001 160 22 O 1S -0.00016 0.00024 -0.00010 0.00000 0.00001 161 2S 0.00175 -0.00282 0.00249 -0.00010 -0.00021 162 2PX 0.00115 0.00448 0.00152 -0.00050 -0.00007 163 2PY 0.00522 0.00031 0.00113 0.00014 -0.00001 164 2PZ 0.00026 0.00198 0.00286 -0.00010 0.00017 165 3S 0.00100 -0.00614 0.00445 0.00027 -0.00138 166 3PX 0.00171 0.00640 0.00105 -0.00194 0.00057 167 3PY 0.01162 0.00068 0.00178 -0.00035 -0.00012 168 3PZ 0.00049 0.00438 0.00414 -0.00042 -0.00081 169 4XX 0.00040 0.00053 0.00000 -0.00006 0.00001 170 4YY -0.00016 0.00016 0.00012 -0.00003 0.00000 171 4ZZ 0.00016 -0.00022 -0.00011 0.00000 0.00002 172 4XY 0.00047 0.00007 0.00006 0.00001 -0.00003 173 4XZ 0.00001 0.00036 0.00007 -0.00002 0.00000 174 4YZ 0.00005 0.00003 0.00008 0.00000 0.00000 175 23 O 1S -0.00010 0.00000 0.00000 0.00000 0.00000 176 2S 0.00101 0.00011 0.00000 0.00000 0.00000 177 2PX -0.00158 0.00022 0.00000 0.00000 0.00000 178 2PY -0.00459 0.00015 0.00000 0.00001 0.00000 179 2PZ -0.00032 0.00009 0.00000 0.00000 0.00000 180 3S 0.00913 -0.00044 -0.00008 0.00010 0.00004 181 3PX -0.00489 0.00055 0.00000 0.00004 0.00003 182 3PY -0.01312 0.00046 -0.00012 0.00014 0.00004 183 3PZ -0.00127 0.00029 0.00001 0.00001 -0.00001 184 4XX -0.00025 0.00005 0.00000 0.00000 0.00000 185 4YY -0.00057 0.00003 0.00000 0.00000 0.00000 186 4ZZ -0.00011 -0.00001 0.00000 0.00000 0.00000 187 4XY 0.00006 0.00002 0.00000 0.00001 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00003 0.00001 0.00000 0.00000 0.00000 136 137 138 139 140 136 4XY 0.00133 137 4XZ 0.00000 0.00187 138 4YZ 0.00000 0.00000 0.00102 139 18 H 1S 0.00003 0.00014 0.00212 0.22177 140 2S 0.00000 0.00005 0.00043 0.11748 0.17058 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 142 2S 0.00003 0.00000 0.00001 0.00000 0.00022 143 2PX 0.00007 0.00004 0.00002 0.00000 0.00025 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00020 145 2PZ 0.00004 0.00001 0.00000 0.00000 0.00032 146 3S 0.00011 -0.00006 0.00003 0.00015 0.00125 147 3PX 0.00010 0.00008 0.00003 0.00022 0.00184 148 3PY -0.00005 -0.00002 -0.00002 0.00022 0.00136 149 3PZ 0.00006 -0.00001 0.00000 0.00002 0.00031 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 152 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00006 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S -0.00001 -0.00009 0.00000 -0.00001 -0.00050 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 159 2S -0.00001 0.00002 0.00000 0.00000 0.00025 160 22 O 1S -0.00004 -0.00004 -0.00001 0.00000 0.00014 161 2S 0.00075 0.00077 0.00011 -0.00007 -0.00200 162 2PX 0.00102 0.00299 0.00024 -0.00001 0.00009 163 2PY 0.00064 0.00024 0.00010 0.00000 -0.00001 164 2PZ 0.00024 0.00026 0.00001 -0.00024 -0.00550 165 3S 0.00104 0.00073 0.00018 -0.00261 -0.01094 166 3PX 0.00038 0.00152 0.00013 0.00087 0.00396 167 3PY 0.00134 0.00018 0.00022 -0.00001 0.00002 168 3PZ 0.00009 0.00162 0.00006 -0.00506 -0.02121 169 4XX 0.00005 0.00008 0.00002 0.00002 0.00001 170 4YY 0.00003 0.00001 0.00000 0.00000 0.00001 171 4ZZ 0.00000 0.00001 0.00000 0.00007 0.00059 172 4XY -0.00002 0.00011 -0.00001 0.00000 0.00000 173 4XZ 0.00002 0.00000 0.00001 0.00009 0.00013 174 4YZ -0.00001 0.00002 0.00000 0.00000 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00003 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00007 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00015 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 3S -0.00004 0.00000 0.00000 0.00002 0.00041 181 3PX 0.00013 -0.00001 0.00003 0.00002 0.00047 182 3PY 0.00012 -0.00001 0.00002 0.00004 0.00124 183 3PZ 0.00001 0.00002 -0.00002 0.00000 -0.00012 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 142 143 144 145 141 19 C 1S 2.04972 142 2S -0.01420 0.34268 143 2PX 0.00000 0.00000 0.41914 144 2PY 0.00000 0.00000 0.00000 0.29689 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 146 3S -0.02726 0.20711 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 150 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 151 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 152 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 157 2S -0.00088 0.01357 0.00143 0.00000 0.06143 158 21 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 159 2S -0.00118 0.01769 0.05547 0.00000 0.00671 160 22 O 1S 0.00000 -0.00002 -0.00015 -0.00046 -0.00011 161 2S -0.00001 0.00037 0.00295 0.00892 0.00213 162 2PX -0.00005 0.00266 0.00006 0.01072 0.00209 163 2PY -0.00024 0.01333 0.01261 0.02410 0.00992 164 2PZ -0.00005 0.00241 0.00215 0.01000 -0.00035 165 3S 0.00085 -0.01462 0.00370 0.00831 0.00244 166 3PX -0.00030 0.00291 -0.00311 0.00918 0.00122 167 3PY -0.00315 0.03109 0.01636 0.01948 0.01318 168 3PZ -0.00034 0.00342 0.00150 0.01151 -0.00497 169 4XX 0.00000 -0.00011 -0.00013 -0.00046 0.00003 170 4YY -0.00017 0.00283 0.00197 0.00172 0.00158 171 4ZZ 0.00000 -0.00001 0.00005 -0.00002 -0.00003 172 4XY -0.00007 0.00073 0.00002 0.00023 0.00034 173 4XZ -0.00001 0.00012 0.00001 0.00011 0.00004 174 4YZ -0.00008 0.00085 0.00059 0.00083 0.00008 175 23 O 1S 0.00000 -0.00002 -0.00015 -0.00046 -0.00011 176 2S -0.00001 0.00037 0.00295 0.00891 0.00213 177 2PX -0.00005 0.00266 0.00007 0.01072 0.00209 178 2PY -0.00024 0.01333 0.01261 0.02410 0.00992 179 2PZ -0.00005 0.00241 0.00215 0.01000 -0.00035 180 3S 0.00085 -0.01462 0.00370 0.00831 0.00244 181 3PX -0.00030 0.00291 -0.00311 0.00918 0.00122 182 3PY -0.00315 0.03109 0.01636 0.01948 0.01318 183 3PZ -0.00034 0.00342 0.00150 0.01151 -0.00497 184 4XX 0.00000 -0.00011 -0.00013 -0.00046 0.00003 185 4YY -0.00017 0.00283 0.00197 0.00172 0.00158 186 4ZZ 0.00000 -0.00001 0.00005 -0.00002 -0.00003 187 4XY -0.00007 0.00073 0.00002 0.00023 0.00034 188 4XZ -0.00001 0.00012 0.00001 0.00011 0.00004 189 4YZ -0.00008 0.00085 0.00059 0.00083 0.00008 146 147 148 149 150 146 3S 0.22567 147 3PX 0.00000 0.06214 148 3PY 0.00000 0.00000 0.03024 149 3PZ 0.00000 0.00000 0.00000 0.05862 150 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 151 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 152 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 157 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 158 21 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 159 2S 0.01807 0.03907 0.00000 0.00171 0.00858 160 22 O 1S 0.00105 0.00011 -0.00018 0.00004 0.00001 161 2S -0.01596 -0.00134 0.00075 -0.00050 -0.00033 162 2PX 0.00186 -0.00069 0.00431 0.00185 0.00000 163 2PY 0.01019 0.00453 0.00037 0.00351 0.00015 164 2PZ 0.00128 0.00176 0.00585 0.00314 0.00035 165 3S -0.06155 -0.00389 -0.00257 -0.00282 -0.00186 166 3PX 0.00160 -0.00121 0.00444 0.00269 -0.00104 167 3PY 0.02324 0.00681 0.00000 0.00544 0.00064 168 3PZ 0.00061 0.00253 0.00933 0.00855 0.00132 169 4XX 0.00003 -0.00044 -0.00032 -0.00013 0.00004 170 4YY 0.00292 0.00084 0.00007 0.00072 0.00001 171 4ZZ 0.00055 0.00017 0.00041 -0.00017 -0.00003 172 4XY 0.00026 0.00013 0.00004 0.00008 0.00000 173 4XZ 0.00003 0.00006 -0.00001 0.00003 0.00000 174 4YZ 0.00027 0.00011 0.00005 0.00028 0.00001 175 23 O 1S 0.00105 0.00011 -0.00018 0.00004 0.00001 176 2S -0.01596 -0.00134 0.00075 -0.00050 -0.00033 177 2PX 0.00186 -0.00069 0.00431 0.00185 0.00000 178 2PY 0.01019 0.00453 0.00037 0.00351 0.00015 179 2PZ 0.00128 0.00176 0.00585 0.00314 0.00035 180 3S -0.06155 -0.00389 -0.00257 -0.00282 -0.00186 181 3PX 0.00160 -0.00121 0.00444 0.00269 -0.00104 182 3PY 0.02324 0.00681 0.00000 0.00544 0.00064 183 3PZ 0.00061 0.00253 0.00933 0.00855 0.00132 184 4XX 0.00003 -0.00044 -0.00032 -0.00013 0.00004 185 4YY 0.00292 0.00084 0.00007 0.00072 0.00001 186 4ZZ 0.00055 0.00017 0.00041 -0.00017 -0.00003 187 4XY 0.00026 0.00013 0.00004 0.00008 0.00000 188 4XZ 0.00003 0.00006 -0.00001 0.00003 0.00000 189 4YZ 0.00027 0.00011 0.00005 0.00028 0.00001 151 152 153 154 155 151 4YY 0.00366 152 4ZZ -0.00056 0.00368 153 4XY 0.00000 0.00000 0.00265 154 4XZ 0.00000 0.00000 0.00000 0.00109 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 156 20 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 157 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 158 21 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 159 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 160 22 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00005 161 2S 0.00210 -0.00022 0.00109 0.00022 0.00113 162 2PX 0.00161 0.00015 -0.00009 0.00001 0.00133 163 2PY -0.00055 -0.00004 0.00256 0.00095 0.00234 164 2PZ 0.00169 0.00013 0.00141 0.00000 -0.00002 165 3S 0.00645 -0.00143 0.00075 0.00009 0.00093 166 3PX 0.00193 0.00084 0.00046 -0.00004 0.00085 167 3PY -0.00104 0.00002 0.00100 0.00059 0.00095 168 3PZ 0.00255 -0.00133 0.00092 0.00021 0.00104 169 4XX -0.00013 -0.00003 0.00000 0.00000 -0.00004 170 4YY -0.00007 0.00001 0.00013 0.00014 0.00016 171 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 172 4XY 0.00010 -0.00001 -0.00001 0.00000 0.00005 173 4XZ -0.00004 0.00000 0.00000 0.00000 -0.00001 174 4YZ 0.00010 0.00001 0.00012 0.00000 0.00001 175 23 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00005 176 2S 0.00210 -0.00022 0.00109 0.00022 0.00113 177 2PX 0.00160 0.00015 -0.00009 0.00001 0.00133 178 2PY -0.00055 -0.00004 0.00256 0.00095 0.00234 179 2PZ 0.00169 0.00013 0.00141 0.00000 -0.00002 180 3S 0.00645 -0.00143 0.00075 0.00009 0.00093 181 3PX 0.00193 0.00084 0.00046 -0.00004 0.00085 182 3PY -0.00104 0.00002 0.00100 0.00059 0.00095 183 3PZ 0.00255 -0.00133 0.00092 0.00021 0.00104 184 4XX -0.00013 -0.00003 0.00000 0.00000 -0.00004 185 4YY -0.00007 0.00001 0.00013 0.00014 0.00016 186 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 187 4XY 0.00010 -0.00001 -0.00001 0.00000 0.00005 188 4XZ -0.00004 0.00000 0.00000 0.00000 -0.00001 189 4YZ 0.00010 0.00001 0.00012 0.00000 0.00001 156 157 158 159 160 156 20 H 1S 0.22463 157 2S 0.12338 0.20222 158 21 H 1S -0.00073 -0.01242 0.22445 159 2S -0.01212 -0.04459 0.11699 0.16893 160 22 O 1S 0.00000 0.00002 0.00000 0.00008 2.07570 161 2S -0.00004 -0.00027 -0.00007 -0.00143 -0.04133 162 2PX 0.00001 0.00070 -0.00021 -0.00449 0.00000 163 2PY -0.00003 -0.00097 -0.00004 -0.00122 0.00000 164 2PZ -0.00028 -0.00771 0.00002 0.00065 0.00000 165 3S -0.00163 -0.00257 -0.00211 -0.00475 -0.04166 166 3PX 0.00051 0.00347 -0.00432 -0.01643 0.00000 167 3PY -0.00043 -0.00319 -0.00042 -0.00340 0.00000 168 3PZ -0.00665 -0.03076 0.00056 0.00293 0.00000 169 4XX -0.00001 -0.00029 0.00013 0.00094 -0.00055 170 4YY 0.00000 -0.00015 0.00000 -0.00031 -0.00042 171 4ZZ 0.00007 0.00059 -0.00001 -0.00021 -0.00041 172 4XY 0.00000 0.00001 0.00004 -0.00002 0.00000 173 4XZ 0.00002 0.00008 0.00000 -0.00001 0.00000 174 4YZ 0.00002 -0.00017 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00008 0.00000 176 2S -0.00004 -0.00027 -0.00007 -0.00143 0.00000 177 2PX 0.00001 0.00070 -0.00021 -0.00449 0.00000 178 2PY -0.00003 -0.00097 -0.00004 -0.00122 0.00000 179 2PZ -0.00028 -0.00771 0.00002 0.00065 0.00000 180 3S -0.00163 -0.00257 -0.00211 -0.00475 -0.00002 181 3PX 0.00051 0.00347 -0.00432 -0.01643 0.00000 182 3PY -0.00043 -0.00319 -0.00042 -0.00340 0.00003 183 3PZ -0.00665 -0.03076 0.00056 0.00293 0.00000 184 4XX -0.00001 -0.00029 0.00013 0.00094 0.00000 185 4YY 0.00000 -0.00015 0.00000 -0.00031 0.00000 186 4ZZ 0.00007 0.00059 -0.00001 -0.00021 0.00000 187 4XY 0.00000 0.00001 0.00004 -0.00002 0.00000 188 4XZ 0.00002 0.00008 0.00000 -0.00001 0.00000 189 4YZ 0.00002 -0.00017 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.49751 162 2PX 0.00000 0.59357 163 2PY 0.00000 0.00000 0.66305 164 2PZ 0.00000 0.00000 0.00000 0.77395 165 3S 0.45674 0.00000 0.00000 0.00000 0.77606 166 3PX 0.00000 0.17781 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 169 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 170 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 171 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00040 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00123 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00040 0.00000 -0.00123 0.00000 0.00680 181 3PX 0.00000 -0.00018 0.00000 0.00000 0.00000 182 3PY -0.00077 0.00000 -0.00636 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.00000 0.27957 168 3PZ 0.00000 0.00000 0.36459 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07570 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36459 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68010 3 2PX 0.69711 4 2PY 0.68298 5 2PZ 0.71298 6 3S 0.59657 7 3PX 0.29641 8 3PY 0.27492 9 3PZ 0.31778 10 4XX 0.00155 11 4YY -0.00242 12 4ZZ 0.00533 13 4XY 0.00710 14 4XZ 0.00687 15 4YZ 0.00696 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99223 47 2S 0.68010 48 2PX 0.69711 49 2PY 0.68298 50 2PZ 0.71298 51 3S 0.59657 52 3PX 0.29641 53 3PY 0.27492 54 3PZ 0.31778 55 4XX 0.00155 56 4YY -0.00242 57 4ZZ 0.00533 58 4XY 0.00710 59 4XZ 0.00687 60 4YZ 0.00696 61 5 H 1S 0.53091 62 2S 0.32221 63 6 H 1S 0.53121 64 2S 0.33293 65 7 H 1S 0.53091 66 2S 0.32221 67 8 H 1S 0.53120 68 2S 0.33293 69 9 C 1S 1.99210 70 2S 0.70555 71 2PX 0.57244 72 2PY 0.76837 73 2PZ 0.71952 74 3S 0.52502 75 3PX 0.42257 76 3PY 0.19649 77 3PZ 0.20269 78 4XX -0.02404 79 4YY 0.00293 80 4ZZ 0.00779 81 4XY 0.00574 82 4XZ 0.00254 83 4YZ 0.01428 84 10 H 1S 0.53063 85 2S 0.33829 86 11 C 1S 1.99210 87 2S 0.70555 88 2PX 0.57244 89 2PY 0.76838 90 2PZ 0.71952 91 3S 0.52502 92 3PX 0.42257 93 3PY 0.19649 94 3PZ 0.20269 95 4XX -0.02404 96 4YY 0.00293 97 4ZZ 0.00779 98 4XY 0.00574 99 4XZ 0.00254 100 4YZ 0.01428 101 12 H 1S 0.53063 102 2S 0.33829 103 13 H 1S 0.53453 104 2S 0.33361 105 14 H 1S 0.53453 106 2S 0.33361 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 H 1S 0.53916 123 2S 0.32744 124 17 C 1S 1.99261 125 2S 0.69756 126 2PX 0.60435 127 2PY 0.70764 128 2PZ 0.71347 129 3S 0.48199 130 3PX 0.13255 131 3PY 0.23491 132 3PZ 0.25930 133 4XX 0.00637 134 4YY -0.00086 135 4ZZ 0.00668 136 4XY 0.01078 137 4XZ 0.01509 138 4YZ 0.00783 139 18 H 1S 0.53916 140 2S 0.32744 141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24303 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 H 1S 0.54247 157 2S 0.33106 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96182 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111682 0.327552 -0.043914 0.351543 0.367222 0.360620 2 C 0.327552 5.082384 0.008009 -0.043914 -0.025572 -0.036319 3 C -0.043914 0.008009 5.082383 0.327552 0.001518 0.001133 4 C 0.351543 -0.043914 0.327552 5.111680 -0.030269 -0.032473 5 H 0.367222 -0.025572 0.001518 -0.030269 0.583397 -0.036783 6 H 0.360620 -0.036319 0.001133 -0.032473 -0.036783 0.605968 7 H -0.030269 0.001518 -0.025572 0.367223 -0.009863 0.004279 8 H -0.032473 0.001133 -0.036318 0.360620 0.004279 -0.008683 9 C -0.029883 0.360506 -0.045470 -0.030770 -0.004543 0.005205 10 H 0.003026 -0.042708 0.005446 -0.000116 0.000506 -0.000170 11 C -0.030771 -0.045469 0.360505 -0.029883 0.002201 0.000968 12 H -0.000116 0.005446 -0.042708 0.003026 -0.000009 0.000018 13 H 0.005288 0.000148 0.369219 -0.036562 -0.000133 -0.000157 14 H -0.036562 0.369219 0.000148 0.005288 -0.002562 -0.001858 15 C -0.016249 -0.048107 0.343219 -0.033795 0.000220 0.001435 16 H 0.000491 0.002838 -0.064674 0.000160 0.000020 -0.000441 17 C -0.033795 0.343218 -0.048106 -0.016249 0.003783 -0.005205 18 H 0.000160 -0.064674 0.002838 0.000491 -0.000230 0.006535 19 C -0.000047 0.000408 0.000408 -0.000047 0.000002 -0.000008 20 H -0.000086 0.002649 0.002649 -0.000086 0.000001 -0.000003 21 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 22 O 0.002811 -0.049861 0.000024 0.000215 -0.000061 0.000069 23 O 0.000215 0.000023 -0.049862 0.002811 0.000001 0.000001 7 8 9 10 11 12 1 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 2 C 0.001518 0.001133 0.360506 -0.042708 -0.045469 0.005446 3 C -0.025572 -0.036318 -0.045470 0.005446 0.360505 -0.042708 4 C 0.367223 0.360620 -0.030770 -0.000116 -0.029883 0.003026 5 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 6 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 7 H 0.583397 -0.036783 0.002201 -0.000009 -0.004543 0.000506 8 H -0.036783 0.605967 0.000968 0.000018 0.005205 -0.000170 9 C 0.002201 0.000968 4.941697 0.367828 0.664726 -0.047095 10 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 11 C -0.004543 0.005205 0.664726 -0.047095 4.941698 0.367828 12 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 13 H -0.002562 -0.001859 0.006232 -0.000137 -0.036686 -0.005661 14 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 15 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 16 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 17 C 0.000220 0.001435 -0.026687 0.002309 -0.028432 0.000063 18 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 19 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 20 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 21 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 22 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 23 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 2 C 0.000148 0.369219 -0.048107 0.002838 0.343218 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048106 0.002838 4 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 5 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 6 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 7 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 8 H -0.001859 -0.000157 -0.005205 0.006535 0.001435 -0.000441 9 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 10 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 11 C -0.036686 0.006232 -0.026687 0.005960 -0.028432 0.000872 12 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892630 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 C -0.000365 -0.000365 -0.059601 0.006308 -0.059601 0.006309 20 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 21 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 22 O -0.000065 0.000432 -0.036360 0.002296 0.246287 -0.041649 23 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 19 20 21 22 23 1 C -0.000047 -0.000086 0.000014 0.002811 0.000215 2 C 0.000408 0.002649 -0.000444 -0.049861 0.000023 3 C 0.000408 0.002649 -0.000444 0.000024 -0.049862 4 C -0.000047 -0.000086 0.000014 0.000215 0.002811 5 H 0.000002 0.000001 0.000000 -0.000061 0.000001 6 H -0.000008 -0.000003 0.000000 0.000069 0.000001 7 H 0.000002 0.000001 0.000000 0.000001 -0.000061 8 H -0.000008 -0.000003 0.000000 0.000001 0.000069 9 C 0.001171 0.001422 0.000368 0.005344 -0.000935 10 H -0.000082 0.000313 -0.000003 0.000132 -0.000027 11 C 0.001171 0.001422 0.000368 -0.000935 0.005344 12 H -0.000082 0.000313 -0.000003 -0.000027 0.000132 13 H -0.000365 0.000090 -0.000004 -0.000065 0.000432 14 H -0.000365 0.000090 -0.000004 0.000432 -0.000065 15 C -0.059601 0.001235 0.003252 -0.036360 0.246286 16 H 0.006308 -0.000527 0.000260 0.002296 -0.041649 17 C -0.059601 0.001235 0.003252 0.246287 -0.036360 18 H 0.006309 -0.000527 0.000260 -0.041649 0.002296 19 C 4.639604 0.358832 0.364983 0.264798 0.264797 20 H 0.358832 0.673620 -0.069858 -0.049626 -0.049626 21 H 0.364983 -0.069858 0.627352 -0.034085 -0.034085 22 O 0.264798 -0.049626 -0.034085 8.247637 -0.048661 23 O 0.264797 -0.049626 -0.034085 -0.048661 8.247640 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.147983 4 C -0.276459 5 H 0.146875 6 H 0.135870 7 H 0.146875 8 H 0.135870 9 C -0.113998 10 H 0.131078 11 C -0.113997 12 H 0.131078 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 C 0.211413 20 H 0.126466 21 H 0.138806 22 O -0.508716 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016119 3 C -0.016117 4 C 0.006286 9 C 0.017080 11 C 0.017080 15 C 0.263125 17 C 0.263126 19 C 0.476685 22 O -0.508716 23 O -0.508717 APT charges: 1 1 C 0.091033 2 C 0.049083 3 C 0.049087 4 C 0.091033 5 H -0.040329 6 H -0.042335 7 H -0.040329 8 H -0.042335 9 C -0.035102 10 H 0.011831 11 C -0.035100 12 H 0.011830 13 H -0.043183 14 H -0.043183 15 C 0.434932 16 H -0.070862 17 C 0.434935 18 H -0.070861 19 C 0.839484 20 H -0.093062 21 H -0.079992 22 O -0.688288 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.005900 3 C 0.005904 4 C 0.008369 9 C -0.023271 11 C -0.023270 15 C 0.364070 17 C 0.364075 19 C 0.666430 22 O -0.688288 23 O -0.688287 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7027 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0004 XXXZ= -5.4138 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066345951D+02 E-N=-2.515053798330D+03 KE= 4.960199758457D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455073 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552675 32 O -0.380534 1.272571 33 O -0.377141 1.418577 34 O -0.348714 1.567189 35 O -0.344940 1.574098 36 O -0.325571 2.237088 37 O -0.309059 1.459703 38 O -0.302317 1.580022 39 O -0.261941 1.612203 40 O -0.257652 2.138168 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647529 47 V 0.139418 1.036994 48 V 0.145294 1.227534 49 V 0.145501 1.326052 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462195 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720925 57 V 0.211609 1.642420 58 V 0.224739 1.678891 59 V 0.228396 1.345007 60 V 0.238405 2.262707 61 V 0.239834 1.342935 62 V 0.256816 1.671846 63 V 0.284357 1.908815 64 V 0.316901 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084146 67 V 0.414580 2.306833 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955139 71 V 0.535601 1.884546 72 V 0.540798 2.627002 73 V 0.559943 2.117041 74 V 0.564685 2.336903 75 V 0.581442 1.864691 76 V 0.596313 2.428202 77 V 0.607634 2.275310 78 V 0.616797 2.488707 79 V 0.637086 2.072864 80 V 0.639006 2.727389 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258098 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417481 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520582 94 V 0.856024 2.398293 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888610 2.396609 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597605 106 V 1.008643 2.595915 107 V 1.070069 2.655762 108 V 1.107316 2.604105 109 V 1.108403 2.749577 110 V 1.147202 2.600382 111 V 1.178598 2.470602 112 V 1.195583 2.769836 113 V 1.215934 2.252885 114 V 1.272005 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671125 117 V 1.385274 2.960370 118 V 1.393039 2.854088 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618787 2.806168 124 V 1.636166 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707863 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749884 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566522 137 V 1.928308 3.416689 138 V 1.957435 3.268097 139 V 1.959291 3.421992 140 V 1.999321 3.447027 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043208 3.410281 144 V 2.045763 3.629239 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626203 149 V 2.218586 3.817086 150 V 2.222345 3.630896 151 V 2.245368 3.718394 152 V 2.250940 3.954288 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676158 156 V 2.364173 3.797312 157 V 2.417372 3.754905 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454274 3.866001 161 V 2.483784 3.936188 162 V 2.494379 3.967508 163 V 2.546862 4.033789 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105370 179 V 4.028668 10.807891 180 V 4.182259 10.211087 181 V 4.204135 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418463 10.691719 185 V 4.422060 10.511258 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154862 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199758457D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8841 -0.0003 0.0005 0.0006 8.7554 9.7010 Low frequencies --- 82.0106 179.8698 221.6562 Diagonal vibrational polarizability: 11.8386418 3.6652946 7.4610745 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0104 179.8652 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 2 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 5 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 6 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 7 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 8 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 9 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 10 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 11 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 12 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 13 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 14 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 15 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 16 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 17 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 18 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 19 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 20 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 21 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 22 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 23 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 223.0784 340.8100 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 2 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 5 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 6 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 7 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 8 1 -0.21 0.00 -0.04 -0.16 0.12 -0.06 0.34 0.00 0.15 9 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 10 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 11 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 12 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 13 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 14 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 15 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 16 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 19 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 20 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 21 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 22 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3576 482.8100 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 5 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 6 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 7 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 8 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 9 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 10 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 11 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 12 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 13 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 14 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 15 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 16 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 17 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 19 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 21 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 22 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 23 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9141 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 2 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 3 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 4 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 5 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 6 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 7 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 8 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 9 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 10 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 11 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 12 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 13 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 14 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 15 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 16 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 17 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 18 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 19 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 20 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 23 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 744.3303 791.6757 812.5853 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8489 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 2 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 3 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 4 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 5 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 6 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 7 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 8 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 9 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 10 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 11 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 12 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 13 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 14 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 15 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 16 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 17 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 19 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 20 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 21 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 22 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 23 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7068 859.3932 865.8219 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 0.11 0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 4 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 5 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 6 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 7 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 8 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 9 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 10 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 11 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 12 1 0.04 0.02 -0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 13 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 14 1 0.08 0.12 -0.11 0.06 0.15 0.00 0.45 0.03 0.01 15 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 16 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 17 6 0.00 0.06 0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 18 1 0.05 0.13 0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 20 1 0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 0.02 21 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 22 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 23 8 0.00 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2202 959.8043 971.3699 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2333 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 2 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 5 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 6 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 7 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 8 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 9 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 10 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 11 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 12 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 13 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 14 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 15 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 16 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 17 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 19 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 20 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 23 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5421 999.6205 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1184 9.9724 3.6469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 2 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 0.05 0.05 0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 0.00 -0.01 0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 5 1 -0.14 -0.01 0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 6 1 0.25 0.02 -0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 7 1 0.14 -0.01 -0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 8 1 -0.25 0.02 0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 9 6 -0.02 -0.02 0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 10 1 0.08 0.05 0.11 0.07 -0.04 0.00 0.10 0.17 0.26 11 6 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 12 1 -0.08 0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 13 1 0.17 0.05 0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 14 1 -0.17 0.05 -0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 15 6 -0.11 -0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 16 1 -0.39 -0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 17 6 0.11 -0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 18 1 0.39 -0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 19 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 20 1 0.00 0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 21 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 22 8 0.05 -0.11 -0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 23 8 -0.05 -0.11 0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0226 1050.6206 1055.8820 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1451 8.9830 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 4 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 5 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 6 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 7 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 8 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 9 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 10 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 11 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 12 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 13 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 14 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 15 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 16 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 18 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 19 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 20 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 22 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 23 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.7001 1114.8396 1140.4483 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0132 0.1833 165.7573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 2 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 3 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 5 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 6 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 7 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 8 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 9 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 10 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 11 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 12 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 13 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 14 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 15 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 16 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 19 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 20 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 21 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 22 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 23 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9760 1195.8855 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4126 112.9467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 2 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 5 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 6 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 7 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 8 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 9 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 10 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 11 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 12 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 13 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 14 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 15 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 16 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 17 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 19 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 20 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 21 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 22 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 23 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 34 35 36 A A A Frequencies -- 1212.2295 1223.0186 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 2 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 3 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 4 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 5 1 -0.10 -0.06 0.05 0.00 0.01 0.00 0.09 0.38 -0.01 6 1 0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 0.08 7 1 -0.10 0.06 0.05 0.00 0.01 0.00 -0.09 0.38 0.01 8 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 -0.08 9 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 11 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 13 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 14 1 -0.21 0.04 0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 16 1 -0.02 0.02 0.01 0.01 0.09 0.03 0.10 -0.17 -0.03 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 -0.10 -0.17 0.03 19 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 20 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 21 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8315 1284.1748 1326.5215 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 2 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 5 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 6 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 7 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 8 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 9 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 10 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 11 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 12 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 13 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 14 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 15 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 16 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 19 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 21 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9291 1359.2493 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.01 0.04 0.01 0.10 4 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 5 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 6 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 7 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 8 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 9 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 10 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 11 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 12 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 13 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 14 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 15 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 16 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 17 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 21 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 22 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 23 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1232 1377.1697 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 2 6 -0.01 -0.02 0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 0.01 -0.02 -0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 -0.02 0.02 0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 5 1 -0.07 -0.11 0.05 0.17 0.18 -0.09 0.03 0.07 0.01 6 1 -0.04 -0.05 0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 7 1 0.07 -0.11 -0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 8 1 0.04 -0.05 -0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 9 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 10 1 0.02 -0.31 -0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 11 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 12 1 -0.02 -0.31 0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 13 1 0.01 -0.02 0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 14 1 -0.01 -0.02 -0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 15 6 -0.05 0.00 -0.02 0.03 -0.10 0.01 0.04 0.06 0.00 16 1 0.53 -0.02 0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 17 6 0.05 0.00 0.02 0.03 0.10 0.01 0.04 -0.06 0.00 18 1 -0.53 -0.02 -0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 21 1 0.00 0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 22 8 0.03 -0.02 -0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 23 8 -0.03 -0.02 0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9336 1457.1115 1517.7674 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 2 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 5 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 6 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 7 1 0.01 -0.07 0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 8 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 9 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 11 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 13 1 0.00 -0.04 -0.23 0.04 0.00 0.01 -0.01 0.01 0.01 14 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 6 0.04 0.04 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 16 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 0.04 0.01 0.01 17 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.35 -0.18 0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 19 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 21 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 22 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6853 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 6 1 -0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 8 1 -0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 13 1 0.02 0.01 0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 14 1 0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 18 1 0.03 -0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 19 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 21 1 0.00 0.00 -0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0872 3042.4296 3046.0028 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7846 1.1442 32.8109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 5 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 6 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 7 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 8 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 16 1 0.00 -0.01 0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.00 0.01 0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 19 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9050 3061.7881 3075.8362 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0183 102.5465 88.4841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 5 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 6 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 7 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 8 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 14 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 16 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 17 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 18 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 19 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 20 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 21 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4883 3098.4035 3099.9987 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4501 68.3975 10.5906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 5 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 6 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 7 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 8 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 13 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 14 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 19 6 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 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2465 3185.5558 3207.7019 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 10 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 13 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379001552.735921703.80648 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150371D-76 -76.822836 -176.891117 Total V=0 0.147908D+16 15.169991 34.930194 Vib (Bot) 0.372529D-90 -90.428840 -208.220098 Vib (Bot) 1 0.251040D+01 0.399742 0.920441 Vib (Bot) 2 0.111673D+01 0.047947 0.110401 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121547 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366426D+02 1.563987 3.601213 Vib (V=0) 1 0.305970D+01 0.485680 1.118318 Vib (V=0) 2 0.172355D+01 0.236424 0.544387 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416705 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011592 0.000031870 0.000011032 2 6 0.000002264 0.000024203 -0.000058983 3 6 0.000002305 -0.000024105 -0.000058308 4 6 -0.000011671 -0.000031638 0.000011176 5 1 0.000009812 -0.000003198 -0.000003471 6 1 0.000002939 -0.000002712 0.000004454 7 1 0.000009616 0.000003235 -0.000003752 8 1 0.000003246 0.000002569 0.000004455 9 6 0.000001240 -0.000043741 0.000021211 10 1 0.000001171 0.000010996 0.000005522 11 6 0.000001196 0.000043384 0.000021134 12 1 0.000001156 -0.000010929 0.000005450 13 1 0.000002280 0.000015222 0.000005299 14 1 0.000002426 -0.000015194 0.000005310 15 6 -0.000055627 0.000081916 -0.000014074 16 1 -0.000008397 0.000006792 0.000005122 17 6 -0.000055889 -0.000081972 -0.000014284 18 1 -0.000008355 -0.000006934 0.000005015 19 6 -0.000004776 -0.000000502 -0.000061407 20 1 0.000010190 0.000000090 -0.000002668 21 1 0.000015887 -0.000000067 0.000024634 22 8 0.000045134 -0.000011615 0.000043811 23 8 0.000045445 0.000012331 0.000043320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081972 RMS 0.000026841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066570 RMS 0.000011582 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015070 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R3 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R4 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R7 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R10 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R11 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R23 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R24 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R25 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 A1 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A2 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A3 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A4 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A5 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A6 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A9 1.85138 0.00000 0.00000 0.00008 0.00008 1.85147 A10 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A11 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A14 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A15 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A16 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A17 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A18 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A21 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A22 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A25 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A26 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A27 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A36 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A44 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A45 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -0.95470 -0.00001 0.00000 -0.00008 -0.00008 -0.95478 D2 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D3 1.08160 -0.00001 0.00000 -0.00013 -0.00013 1.08148 D4 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D5 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D6 -3.07859 0.00000 0.00000 -0.00012 -0.00012 -3.07871 D7 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D8 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D9 -1.04196 0.00000 0.00000 -0.00006 -0.00006 -1.04203 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.10438 0.00000 0.00000 0.00003 0.00003 2.10441 D12 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D13 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 2.06902 0.00000 0.00000 0.00005 0.00005 2.06907 D16 2.10973 0.00000 0.00000 -0.00002 -0.00002 2.10971 D17 -2.06906 0.00000 0.00000 -0.00001 -0.00001 -2.06907 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D20 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D21 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D22 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D23 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D24 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D25 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D26 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D27 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D28 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D29 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D30 -1.09631 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D31 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D32 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D33 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D34 0.95471 0.00001 0.00000 0.00006 0.00006 0.95477 D35 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D36 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D37 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D38 0.99746 0.00000 0.00000 -0.00001 -0.00001 0.99744 D39 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D40 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D41 3.07861 0.00000 0.00000 0.00010 0.00010 3.07871 D42 1.04198 0.00000 0.00000 0.00004 0.00004 1.04202 D43 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D44 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D45 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D46 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D47 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D48 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D49 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D52 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D53 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D54 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D55 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D56 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D57 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D60 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -2.12050 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D64 2.13731 0.00000 0.00000 -0.00007 -0.00007 2.13724 D65 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 -2.02536 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D68 -2.13729 0.00000 0.00000 0.00005 0.00005 -2.13724 D69 2.02539 0.00000 0.00000 0.00004 0.00004 2.02542 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.86417 -0.00001 0.00000 -0.00045 -0.00045 -1.86462 D72 2.30600 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D73 0.22449 0.00000 0.00000 -0.00039 -0.00039 0.22410 D74 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D75 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D76 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D77 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D78 2.43388 0.00001 0.00000 -0.00037 -0.00037 2.43351 D79 0.37485 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D80 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D81 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.078292D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,9) 1.511 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.511 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3387 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,23) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,22) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.0997 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0968 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.224 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.5382 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.98 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8462 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.2599 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0765 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.5826 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8346 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.2596 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.0691 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0769 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8344 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3727 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.98 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8462 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2237 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.5386 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8329 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4404 -DE/DX = 0.0 ! ! A27 A(10,9,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4405 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(9,11,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3557 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,23) 113.7503 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,23) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,23) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3554 -DE/DX = 0.0 ! ! A39 A(2,17,22) 113.7508 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.0783 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5276 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5274 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8077 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.0349 -DE/DX = 0.0 ! ! A49 A(17,22,19) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,19) 108.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7003 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7875 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.9714 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9382 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.1491 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -176.3901 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.3717 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.541 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.7 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5723 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.8804 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5739 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.001 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5462 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.8789 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5483 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.001 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.3 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7488 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.876 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.0752 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 122.8247 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -57.1264 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -62.0683 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 61.0054 -DE/DX = 0.0 ! ! D27 D(1,2,17,22) -179.0983 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 54.2163 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) 177.2899 -DE/DX = 0.0 ! ! D30 D(9,2,17,22) -62.8138 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.8495 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -59.0769 -DE/DX = 0.0 ! ! D33 D(14,2,17,22) 60.8194 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7011 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9371 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.3727 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7882 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.15 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.5402 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.9705 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 176.3913 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 59.7011 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.749 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.2998 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.0751 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.8761 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 57.1266 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -122.8246 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -61.0061 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 62.0677 -DE/DX = 0.0 ! ! D51 D(4,3,15,23) 179.0976 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) -177.2905 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -54.2167 -DE/DX = 0.0 ! ! D54 D(11,3,15,23) 62.8131 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 59.0766 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.8496 -DE/DX = 0.0 ! ! D57 D(13,3,15,23) -60.8198 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0001 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9498 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9498 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0003 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4957 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) 122.459 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0006 -DE/DX = 0.0 ! ! D67 D(16,15,17,22) -116.0447 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) -122.4579 -DE/DX = 0.0 ! ! D69 D(23,15,17,18) 116.0462 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0008 -DE/DX = 0.0 ! ! D71 D(3,15,23,19) -106.8091 -DE/DX = 0.0 ! ! D72 D(16,15,23,19) 132.1241 -DE/DX = 0.0 ! ! D73 D(17,15,23,19) 12.8624 -DE/DX = 0.0 ! ! D74 D(2,17,22,19) 106.8078 -DE/DX = 0.0 ! ! D75 D(15,17,22,19) -12.8638 -DE/DX = 0.0 ! ! D76 D(18,17,22,19) -132.1255 -DE/DX = 0.0 ! ! D77 D(20,19,22,17) -99.5662 -DE/DX = 0.0 ! ! D78 D(21,19,22,17) 139.451 -DE/DX = 0.0 ! ! D79 D(23,19,22,17) 21.4775 -DE/DX = 0.0 ! ! D80 D(20,19,23,15) 99.5669 -DE/DX = 0.0 ! ! D81 D(21,19,23,15) -139.4503 -DE/DX = 0.0 ! ! D82 D(22,19,23,15) -21.4769 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d)|C9H12O2|FD915|09-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-2.0391482777,0.7780384972,-0.55 7170218|C,-0.7331791066,1.2945508712,0.1156944187|C,-0.7331685052,-1.2 945598822,0.1154639216|C,-2.0391457665,-0.7779407191,-0.557301039|H,-2 .9039090353,1.1697387498,-0.013207748|H,-2.1039481139,1.1686640284,-1. 5806970621|H,-2.9038957871,-1.1697343028,-0.0133886957|H,-2.1039621573 ,-1.1683943585,-1.5808922587|C,-0.6279721013,0.6692490279,1.4872316035 |H,-0.5583298572,1.2775588159,2.3849602995|C,-0.6279658882,-0.66949970 89,1.4871126333|H,-0.558317877,-1.2779684034,2.3847332661|H,-0.7141984 438,-2.3878108144,0.1494297968|H,-0.7142208567,2.3877960125,0.14985271 32|C,0.4347676449,-0.7768249148,-0.7610408881|H,0.3391791013,-1.187639 0246,-1.7737736882|C,0.4347595039,0.7769811616,-0.7609069271|H,0.33915 54692,1.1879702217,-1.7735670826|C,2.3434911505,0.0000017692,0.2769136 04|H,2.2469638389,-0.0000856499,1.3724133317|H,3.4026655857,0.00002800 2,-0.0077405238|O,1.7231915047,1.1438678761,-0.275239647|O,1.723196975 ,-1.1437832549,-0.2754178101||Version=EM64W-G09RevD.01|State=1-A|HF=-5 00.5857096|RMSD=2.839e-009|RMSF=2.684e-005|ZeroPoint=0.1999987|Thermal =0.2081319|Dipole=-0.6590037,-0.0000045,0.0375786|DipoleDeriv=0.092989 5,-0.0474637,-0.0026895,0.0041917,0.0373617,0.0160082,0.0144417,0.0031 023,0.142747,0.0038779,0.0171616,-0.0104519,0.00589,0.2031755,-0.04361 99,0.0420248,-0.0068006,-0.059804,0.0038841,-0.0171628,-0.0104554,-0.0 058998,0.2031675,0.0436641,0.0420221,0.0068477,-0.0597921,0.0929878,0. 0474645,-0.0026781,-0.0041932,0.0373651,-0.0160257,0.0144409,-0.003120 5,0.1427452,-0.1169627,0.0612975,0.0456542,0.040745,-0.0140112,-0.0154 564,0.0803441,-0.0524591,0.0099874,0.0345088,0.0081635,-0.0144577,0.00 51887,-0.0116309,0.0436849,-0.0524539,0.1021867,-0.1498834,-0.1169592, -0.0613044,0.0456451,-0.040758,-0.0140232,0.0154531,0.0803393,0.052456 4,0.0099958,0.0345073,-0.0081627,-0.0144634,-0.005181,-0.0116055,-0.04 36616,-0.052458,-0.1021637,-0.1499072,-0.2302777,0.0034279,0.0309931,- 0.0202625,0.003261,0.0025994,0.0087962,0.004503,0.1217116,0.1281611,-0 .0058663,-0.0177279,-0.0027887,-0.0010788,-0.0666882,-0.0082749,-0.060 3823,-0.0915905,-0.2302755,-0.0034371,0.0309915,0.0202579,0.0032651,-0 .0026197,0.0088006,-0.0045246,0.1217099,0.1281604,0.0058708,-0.017727, 0.0027913,-0.0011014,0.0667039,-0.0082749,0.0603981,-0.0915681,0.01493 85,0.0152516,-0.0049524,-0.0002527,-0.1652864,0.0018431,0.0045745,0.01 24419,0.0207991,0.0149392,-0.0152486,-0.004955,0.0002536,-0.1652838,-0 .0018759,0.0045745,-0.0124743,0.0207962,0.7975282,0.025301,0.0759885,- 0.0978431,0.1356031,-0.0390381,0.0751539,0.0243478,0.3716655,-0.043237 8,-0.0043754,-0.0202757,-0.0106285,-0.0020027,-0.0514,-0.0236654,-0.09 75908,-0.1673455,0.7975394,-0.025304,0.0759784,0.0978367,0.1356037,0.0 389988,0.0751644,-0.0243839,0.3716626,-0.0432372,0.0043796,-0.0202778, 0.0106342,-0.0020276,0.0514279,-0.0236651,0.0976189,-0.1673173,0.95820 56,-0.0000125,0.1623674,-0.0000239,0.8366931,0.0000113,0.3279693,0.000 0106,0.7235524,-0.0126262,-0.0000027,0.0343028,0.0000069,-0.0371898,0. 0000147,-0.0768577,0.0000152,-0.2293706,-0.2634192,-0.0000031,0.021416 2,-0.0000067,0.0215553,0.0000014,0.0611936,0.000002,0.0018887,-1.02261 91,0.1112364,-0.1911015,0.0600787,-0.595919,0.0858993,-0.2970902,0.086 2964,-0.4463259,-1.0226133,-0.1112112,-0.1911239,-0.0600368,-0.5958911 ,-0.0859245,-0.2970998,-0.0863273,-0.4463569|Polar=91.7010936,-0.00033 36,87.26275,4.4947439,0.000207,85.0308837|PG=C01 [X(C9H12O2)]|NImag=0| |0.50946729,-0.06664560,0.44887754,-0.05858686,-0.03238700,0.57343782, -0.12607804,-0.01433509,-0.02675576,0.39021949,-0.01922606,-0.08653942 ,-0.01047135,-0.00118833,0.65712326,-0.02076849,-0.00396012,-0.0833222 0,0.00327162,-0.01617175,0.45023694,0.00243398,0.01236623,-0.00080047, -0.00991360,-0.00024464,-0.00050305,0.39022334,0.02745915,-0.01695184, 0.01297286,0.00024471,-0.00408727,-0.00076018,0.00118501,0.65711752,0. 00420021,0.00997619,-0.00044436,-0.00050293,0.00076098,-0.00901755,0.0 0327106,0.01620727,0.45024131,-0.07934196,-0.00483428,0.00124064,0.002 43421,-0.02745937,0.00419564,-0.12607956,0.01922962,-0.02076536,0.5094 6446,0.00483424,-0.16124043,0.00071404,-0.01236585,-0.01694800,-0.0099 7912,0.01433983,-0.08654179,0.00395947,0.06665581,0.44886694,0.0012414 1,-0.00072744,-0.07991197,-0.00080271,-0.01297614,-0.00044843,-0.02675 329,0.01047056,-0.08331983,-0.05857339,0.03236486,0.57345238,-0.212190 07,0.07630065,0.10708154,-0.02387899,0.00893677,0.01295967,-0.00013199 ,0.00011001,-0.00101540,0.00271667,-0.00262883,-0.00060925,0.23076109, 0.07509086,-0.07906499,-0.04664096,-0.01062285,0.00417599,0.00678806,- 0.00088074,-0.00382318,-0.00132694,0.02369187,-0.01331041,-0.01529501, -0.07731391,0.08990047,0.10864890,-0.04705543,-0.11957589,-0.01420581, 0.00591306,0.00710162,-0.00020749,0.00076045,0.00018120,-0.00200107,0. 00156169,-0.00006547,-0.11502840,0.05094392,0.12542441,-0.05067741,0.0 0644353,-0.00911139,-0.00271334,0.01009142,-0.02738303,-0.00100543,0.0 0001198,-0.00062835,-0.00056723,-0.00088798,-0.00001729,0.00260520,-0. 00964544,0.02570562,0.05291875,0.00639907,-0.07906238,0.08406157,-0.00 051776,0.00418816,-0.01149916,-0.00082009,-0.00353055,0.00010844,0.000 59574,-0.01213472,0.02792591,-0.00136150,0.00425919,-0.01080225,-0.004 63241,0.08836318,-0.01008854,0.08526490,-0.27363398,-0.00115190,0.0045 1987,-0.01328027,-0.00031186,-0.00050183,0.00033646,0.00072221,-0.0031 6459,0.00250591,-0.00071792,0.00541429,-0.01582768,0.01369869,-0.08990 571,0.29735460,0.00271663,0.00262902,-0.00060894,-0.00013198,-0.000109 85,-0.00101539,-0.02387940,-0.00893919,0.01295860,-0.21218576,-0.07631 807,0.10707024,0.00150209,0.00018977,-0.00032403,0.00005370,0.00041989 ,-0.00049522,0.23075688,-0.02369118,-0.01331285,0.01529337,0.00088078, -0.00382309,0.00132623,0.01062508,0.00417819,-0.00678864,-0.07510851,- 0.07908108,0.04664914,-0.00018971,0.00160944,0.00003772,-0.00077476,-0 .00375906,-0.00012130,0.07733253,0.08991791,-0.00200507,-0.00156386,-0 .00006321,-0.00020729,-0.00076110,0.00018137,-0.01420366,-0.00591344,0 .00709948,0.10863792,0.04706371,-0.11956395,-0.00032404,-0.00003769,0. 00160910,-0.00018733,0.00051595,0.00054313,-0.11501690,-0.05095153,0.1 2541148,-0.00056717,0.00088793,-0.00001702,-0.00100548,-0.00001187,-0. 00062836,-0.00271343,-0.01008699,-0.02738488,-0.05067789,-0.00644326,- 0.00911613,0.00005365,0.00077476,-0.00018718,0.00106934,0.00017069,-0. 00005589,0.00260559,0.00964110,0.02570690,0.05291873,-0.00059648,-0.01 213053,-0.02792827,0.00082018,-0.00353080,-0.00010912,0.00051801,0.004 18694,0.01150207,-0.00639857,-0.07903401,-0.08402908,-0.00041973,-0.00 375882,-0.00051666,-0.00017072,0.00123916,-0.00004577,0.00136179,0.004 25831,0.01080562,0.00463165,0.08833306,0.00072219,0.00316215,0.0025017 5,-0.00031169,0.00050122,0.00033654,-0.00115173,-0.00451674,-0.0132785 1,-0.01009316,-0.08523237,-0.27366246,-0.00049529,0.00012053,0.0005430 2,-0.00005592,0.00004565,0.00197389,-0.00071800,-0.00541110,-0.0158271 6,0.01370332,0.08987078,0.29738467,-0.00423282,0.01013467,-0.02725799, -0.06578893,0.00368898,-0.00810292,0.00364375,-0.00260729,-0.00016192, 0.00264950,-0.00100240,0.00001400,0.00120180,0.00042365,-0.00069091,-0 .00408534,-0.00227812,-0.00293901,0.00054971,0.00015257,0.00031501,0.0 0021908,0.00052579,-0.00024354,0.15248581,0.00655376,0.00817959,-0.001 53143,0.00469651,-0.11487730,0.03414488,-0.00196794,-0.02087256,-0.024 54583,0.00451315,-0.00567028,0.00008751,-0.00136446,0.00019140,0.00008 035,-0.00256814,0.00007670,-0.00092376,-0.00111597,-0.00005852,0.00010 976,-0.00067202,-0.00012127,0.00071545,0.00779824,0.82983573,-0.012527 44,-0.00257638,-0.02349223,-0.00762349,0.04308978,-0.17740471,-0.00043 489,-0.03364063,0.00300852,-0.00044022,0.00092550,-0.00208610,0.001567 90,0.00074428,0.00145626,-0.00129469,-0.00010814,-0.00034755,0.0004028 6,0.00035666,-0.00005597,-0.00038203,0.00121689,-0.00048376,0.03410603 ,0.09426303,0.59681344,-0.00110111,-0.00082629,-0.00031799,0.00393724, -0.00113192,-0.00128961,0.01139207,0.00007658,-0.00098243,-0.00029387, 0.00138879,0.00150339,-0.00022778,0.00012655,-0.00003883,-0.00011756,0 .00013323,-0.00023301,-0.00011046,-0.00001215,-0.00003117,0.00034537,- 0.00013117,0.00028665,-0.03506214,-0.01085930,-0.01722907,0.02369316,- 0.00036767,-0.00045650,0.00141801,0.00043877,0.01014218,0.01194564,0.0 0027704,-0.00544364,0.00256032,0.00039171,-0.00024481,0.00029156,0.000 07993,0.00006427,-0.00012472,0.00048489,0.00011695,0.00025746,-0.00004 503,0.00005774,-0.00001450,-0.00011827,0.00008881,-0.00009844,-0.00991 377,-0.14500601,-0.12859625,0.01118690,0.15091798,0.00125193,0.0013864 7,-0.00225010,-0.00066544,-0.01505787,-0.01315084,-0.00066265,0.000177 99,0.00159179,0.00007096,0.00042021,0.00012587,-0.00023808,-0.00000292 ,0.00008879,-0.00085293,-0.00029024,-0.00041874,-0.00004301,-0.0001077 9,-0.00000866,0.00007199,-0.00004177,0.00004247,-0.01693507,-0.1321999 6,-0.25173995,0.01862214,0.14178591,0.26111680,0.00264958,0.00100239,0 .00001422,0.00364379,0.00260753,-0.00016165,-0.06578889,-0.00368713,-0 .00810328,-0.00423305,-0.01012998,-0.02725998,0.00054967,-0.00015263,0 .00031501,0.00021908,-0.00052574,-0.00024359,0.00120179,-0.00042353,-0 .00069110,-0.00408540,0.00227864,-0.00293861,-0.05591877,0.00132484,-0 .00388836,0.00540841,-0.00237080,-0.00014879,0.15248656,-0.00451299,-0 .00567011,-0.00008827,0.00196821,-0.02088294,0.02454182,-0.00469473,-0 .11486356,-0.03413322,-0.00655169,0.00817867,0.00153683,0.00111592,-0. 00005842,-0.00010969,0.00067208,-0.00012093,-0.00071538,0.00136421,0.0 0019159,-0.00008066,0.00256837,0.00007656,0.00092372,-0.00131968,-0.53 418190,-0.00193445,0.00057664,-0.01120729,0.00221921,-0.00781057,0.829 86912,-0.00044101,-0.00092615,-0.00208633,-0.00043488,0.03363641,0.003 01871,-0.00762388,-0.04307819,-0.17741734,-0.01252879,0.00258190,-0.02 349136,0.00040305,-0.00035668,-0.00005603,-0.00038191,-0.00121681,-0.0 0048409,0.00156815,-0.00074448,0.00145608,-0.00129419,0.00010821,-0.00 034734,-0.00388852,0.00185965,-0.11353107,0.00013134,-0.02959701,0.004 48493,0.03410558,-0.09422179,0.59677891,-0.00029389,-0.00138904,0.0015 0312,0.01139209,-0.00007626,-0.00098239,0.00393728,0.00113211,-0.00128 931,-0.00110109,0.00082635,-0.00031779,-0.00011045,0.00001216,-0.00003 117,0.00034535,0.00013112,0.00028668,-0.00022779,-0.00012655,-0.000038 85,-0.00011756,-0.00013319,-0.00023302,0.00540842,-0.00057650,0.000130 97,-0.00693440,0.00007810,0.00055897,-0.03506242,0.01086341,-0.0172283 9,0.02369340,-0.00039173,-0.00024471,-0.00029162,-0.00027676,-0.005443 17,-0.00256158,-0.00043869,0.01014163,-0.01194157,0.00036745,-0.000455 99,-0.00141769,0.00004503,0.00005771,0.00001451,0.00011825,0.00008878, 0.00009846,-0.00007990,0.00006425,0.00012472,-0.00048475,0.00011694,-0 .00025735,0.00237098,-0.01121212,0.02959422,-0.00007828,0.00125589,-0. 00049482,0.00991781,-0.14505218,0.12861500,-0.01119141,0.15096819,0.00 007090,-0.00042028,0.00012575,-0.00066270,-0.00017924,0.00159130,-0.00 066564,0.01506200,-0.01315031,0.00125198,-0.00138614,-0.00225061,-0.00 004300,0.00010780,-0.00000864,0.00007202,0.00004177,0.00004249,-0.0002 3810,0.00000291,0.00008882,-0.00085303,0.00029033,-0.00041872,-0.00014 836,-0.00222203,0.00448979,0.00055896,0.00049491,0.00081781,-0.0169345 6,0.13221873,-0.25169350,0.01862151,-0.14180524,0.26106631,-0.00469852 ,0.00034910,-0.00290202,-0.00070646,-0.00017456,-0.00010803,-0.0474483 8,0.00468333,-0.00021479,0.00008479,0.02921224,-0.00071378,-0.00005319 ,0.00104030,-0.00009097,-0.00011368,0.00113384,0.00000807,0.00108192,- 0.00044969,0.00095412,0.00102397,-0.00068632,0.00005149,0.00105555,-0. 00015885,-0.00070004,0.00039060,-0.00016576,-0.00002838,-0.00105431,-0 .00279008,0.00039412,-0.00003031,0.00005189,0.00010361,0.05149565,0.00 108957,0.00086813,0.00065736,-0.00002459,0.00097180,-0.00001373,0.0033 3581,-0.31516357,0.00647401,-0.00014421,-0.00764558,0.00032550,0.00002 685,-0.00025864,0.00007367,0.00007186,-0.00028345,0.00000487,0.0003584 7,0.00047955,-0.00026511,0.00016869,0.00031804,0.00047749,-0.00018039, -0.00005549,-0.00281725,0.00001230,-0.00058192,0.00014538,0.00021350,- 0.01010431,0.00200461,0.00000272,0.00087532,-0.00027490,-0.00440144,0. 33884318,-0.00266460,0.00017992,-0.00043298,0.00002620,-0.00010197,-0. 00065272,0.00046076,0.00903450,-0.05111275,0.00032280,0.01398903,-0.00 083178,-0.00008942,0.00054934,-0.00007340,0.00006248,0.00048103,-0.000 03018,0.00027265,-0.00055356,0.00043176,0.00059065,-0.00006413,0.00017 785,-0.00058776,-0.00159607,-0.00668998,-0.00002600,-0.00180215,0.0000 9691,0.00061740,-0.03299915,0.00269290,0.00009493,0.00083646,0.0014094 4,-0.00017065,-0.00859484,0.05655275,0.00008499,-0.02921200,-0.0007189 0,-0.04744811,-0.00468035,-0.00021554,-0.00070646,0.00017457,-0.000108 00,-0.00469844,-0.00034864,-0.00290218,0.00108193,0.00044951,0.0009542 2,0.00102393,0.00068631,0.00005162,-0.00005320,-0.00104023,-0.00009114 ,-0.00011367,-0.00113388,0.00000789,-0.00105434,0.00279006,0.00039463, -0.00003031,-0.00005192,0.00010359,0.00105555,0.00015899,-0.00070003,0 .00039060,0.00016577,-0.00002835,0.00011296,0.00002710,-0.00001027,0.0 5149537,0.00014421,-0.00764336,-0.00032670,-0.00333305,-0.31516096,-0. 00652048,0.00002457,0.00097178,0.00001402,-0.00108913,0.00086827,-0.00 065721,-0.00035851,0.00047944,0.00026513,-0.00016879,0.00031809,-0.000 47747,-0.00002684,-0.00025852,-0.00007369,-0.00007187,-0.00028339,-0.0 0000491,-0.00021351,-0.01010973,-0.00200687,-0.00000275,0.00087542,0.0 0027481,0.00018050,-0.00005627,0.00281842,-0.00001229,-0.00058221,-0.0 0014551,-0.00002710,-0.00000491,-0.00001294,0.00439844,0.33884025,0.00 032295,-0.01399028,-0.00083426,0.00046027,-0.00908096,-0.05111555,0.00 002621,0.00010226,-0.00065271,-0.00266475,-0.00017969,-0.00043318,0.00 027260,0.00055357,0.00043193,0.00059062,0.00006416,0.00017777,-0.00008 943,-0.00054935,-0.00007350,0.00006247,-0.00048111,-0.00003026,0.00061 703,0.03299683,0.00269842,0.00009494,-0.00083656,0.00140933,-0.0005877 4,0.00159726,-0.00668920,-0.00002601,0.00180203,0.00009721,-0.00001028 ,0.00001291,0.00019021,-0.00016991,0.00864454,0.05655577,0.00008364,0. 00034078,0.00141008,0.00195342,0.02299609,-0.00157581,-0.09579132,-0.0 2541976,0.03227205,-0.03487109,-0.00372998,0.00755977,0.00013277,-0.00 091060,-0.00016896,0.00016611,-0.00049336,0.00044086,-0.00174550,0.001 26626,-0.00107937,0.00044385,-0.00049768,0.00166801,0.00105946,-0.0048 9257,-0.00114064,-0.00020276,-0.00077368,-0.00013886,0.00176488,0.0097 7285,0.00992812,-0.00095850,-0.00115520,-0.00287848,-0.00045160,0.0007 3266,-0.00068274,-0.00338340,0.00030704,0.00300032,0.45838628,0.001021 42,-0.00032506,0.00025993,0.01139709,-0.01361614,-0.01116422,-0.016846 61,-0.09508432,0.01150652,0.00758922,0.00475881,-0.00632172,-0.0008923 1,-0.00017598,-0.00009090,0.00053037,-0.00010564,0.00050365,0.00279890 ,-0.00094125,0.00081571,-0.00095459,0.00014766,-0.00010865,0.00063606, -0.00598506,0.00058208,-0.00149046,-0.00030736,0.00081249,0.01033928,0 .00922039,0.00064707,-0.00112568,-0.00063769,-0.00146446,-0.02804085,- 0.01071108,0.02099790,-0.00060915,0.00102306,0.00059114,0.02727571,0.4 7051562,-0.00063979,-0.00016298,0.00155730,0.00240944,-0.02013129,0.00 052214,0.03716526,0.01797491,-0.10612914,-0.00945475,-0.00496206,0.010 06087,-0.00001707,0.00021061,-0.00033716,0.00023135,0.00055506,-0.0003 0708,-0.00438796,0.00175311,-0.00230346,-0.00227510,-0.00049503,-0.000 31663,-0.00137784,0.00036182,-0.00091898,-0.00131638,0.00046413,0.0002 1058,0.02287124,0.00270149,-0.03245819,0.00072447,-0.00174957,-0.00272 175,0.00134397,0.00045331,-0.00102798,0.00361403,-0.00150393,-0.001881 52,0.02915923,0.08881202,0.57821188,0.00022548,0.00022566,-0.00045539, -0.00061904,-0.00036365,0.00093051,0.00016847,0.00812676,0.02274575,0. 00161127,0.00029725,0.00160355,0.00006584,-0.00006062,0.00004335,-0.00 022005,0.00006131,-0.00004495,0.00029661,-0.00019325,-0.00026023,-0.00 047157,-0.00016200,-0.00071626,0.00019625,0.00034939,0.00035638,0.0003 1819,0.00014945,-0.00008494,-0.00322600,-0.00229704,0.00189618,-0.0000 1490,0.00048471,0.00085405,0.00074010,-0.00025776,-0.00068526,-0.00001 881,0.00006939,-0.00013297,-0.04447146,-0.00374560,-0.00655227,0.06626 316,-0.00016410,-0.00009257,-0.00036598,-0.00082511,-0.00379620,0.0003 8563,-0.00235275,0.00573810,0.01262060,0.00070054,0.00006328,-0.000216 43,0.00010964,0.00006322,0.00011926,0.00005250,-0.00004149,0.00006424, 0.00012374,-0.00007011,0.00008836,0.00024651,0.00015042,-0.00005809,-0 .00003407,0.00008941,0.00116254,0.00009666,0.00010017,-0.00008054,-0.0 0217614,-0.00025588,0.00057011,0.00013722,0.00018066,0.00038691,0.0009 0652,0.00063803,-0.00022839,0.00097880,-0.00045487,-0.00069415,-0.0081 0500,-0.09080589,-0.09335145,0.00732234,0.09300227,-0.00025503,-0.0004 2847,0.00009407,0.00003469,0.00039393,0.00009585,0.00085900,-0.0086829 2,-0.01959454,-0.00133438,-0.00014899,0.00015789,-0.00003596,0.0000689 6,0.00007066,0.00014329,-0.00007801,0.00022750,0.00003248,0.00023160,0 .00050514,0.00091196,0.00010982,0.00085793,0.00007225,0.00033838,-0.00 034848,-0.00027522,-0.00012019,0.00011350,0.00299157,0.00192566,-0.000 87330,0.00014313,-0.00043521,-0.00063708,-0.00054625,0.00046861,0.0006 0356,0.00005309,0.00000883,-0.00000290,-0.00967068,-0.09258906,-0.2665 8637,0.01939627,0.09579658,0.28859779,-0.03487163,0.00372831,0.0075601 0,-0.09579034,0.02541360,0.03227549,0.00195382,-0.02299591,-0.00157998 ,0.00008365,-0.00034103,0.00141008,-0.00174551,-0.00126612,-0.00107956 ,0.00044364,0.00049737,0.00166825,0.00013274,0.00091061,-0.00016881,0. 00016613,0.00049331,0.00044094,0.00176517,-0.00977470,0.00992629,-0.00 095854,0.00115569,-0.00287829,0.00105950,0.00489293,-0.00113980,-0.000 20279,0.00077371,-0.00013870,-0.00338344,-0.00030763,0.00300030,-0.000 45185,-0.00073246,-0.00068272,-0.06152833,-0.00941040,0.00591899,0.001 30584,0.00008966,0.00058587,0.45838819,-0.00758794,0.00475684,0.006320 78,0.01683966,-0.09507857,-0.01150401,-0.01139745,-0.01362175,0.011161 79,-0.00102130,-0.00032505,-0.00026032,-0.00279810,-0.00094083,-0.0008 1547,0.00095500,0.00014759,0.00010879,0.00089233,-0.00017594,0.0000909 3,-0.00053040,-0.00010546,-0.00050358,-0.01034339,0.00922077,-0.000639 68,0.00112555,-0.00063824,0.00146480,-0.00063578,-0.00598487,-0.000582 95,0.00149070,-0.00030712,-0.00081260,0.00060853,0.00102293,-0.0005906 3,0.02804063,-0.01070696,-0.02099955,0.00941068,-0.14057574,0.00279270 ,-0.00086310,-0.00851429,0.00276091,-0.02728066,0.47054527,-0.00945597 ,0.00496097,0.01006272,0.03716774,-0.01797254,-0.10613399,0.00240711,0 .02012853,0.00052771,-0.00063994,0.00016261,0.00155721,-0.00438840,-0. 00175290,-0.00230401,-0.00227509,0.00049509,-0.00031659,-0.00001691,-0 .00021057,-0.00033718,0.00023124,-0.00055502,-0.00030726,0.02286926,-0 .00269363,-0.03245874,0.00072468,0.00174993,-0.00272114,-0.00137790,-0 .00036288,-0.00091926,-0.00131610,-0.00046423,0.00021036,0.00361405,0. 00150446,-0.00188131,0.00134889,-0.00045499,-0.00103173,0.00592056,-0. 00280310,-0.08376447,-0.00064821,-0.02700052,0.00317420,0.02915884,-0. 08883108,0.57818101,0.00161114,-0.00029750,0.00160373,0.00016849,-0.00 813058,0.02274419,-0.00061905,0.00036352,0.00093056,0.00022548,-0.0002 2557,-0.00045545,0.00029661,0.00019328,-0.00026019,-0.00047162,0.00016 211,-0.00071623,0.00006584,0.00006062,0.00004336,-0.00022005,-0.000061 29,-0.00004495,-0.00322598,0.00229660,0.00189659,-0.00001490,-0.000484 85,0.00085395,0.00019624,-0.00034943,0.00035634,0.00031818,-0.00014943 ,-0.00008497,-0.00001880,-0.00006936,-0.00013299,0.00074009,0.00025788 ,-0.00068520,0.00130583,0.00086333,-0.00064829,0.00054779,-0.00020571, 0.00013356,-0.04447147,0.00374813,-0.00655520,0.06626422,-0.00070032,0 .00006322,0.00021643,0.00235252,0.00573871,-0.01261599,0.00082511,-0.0 0379594,-0.00038631,0.00016412,-0.00009271,0.00036593,-0.00012375,-0.0 0007006,-0.00008847,-0.00024668,0.00015042,0.00005795,-0.00010963,0.00 006325,-0.00011926,-0.00005254,-0.00004149,-0.00006428,0.00217559,-0.0 0025540,-0.00056996,-0.00013725,0.00018065,-0.00038675,0.00003407,0.00 008969,-0.00116245,-0.00009661,0.00010013,0.00008053,-0.00097878,-0.00 045499,0.00069404,-0.00090642,0.00063806,0.00022840,-0.00008919,-0.008 51824,0.02699837,0.00020571,0.00071021,-0.00039150,0.00810814,-0.09083 807,0.09338197,-0.00732719,0.09303528,-0.00133465,0.00014898,0.0001579 5,0.00085923,0.00868739,-0.01959563,0.00003484,-0.00039459,0.00009568, -0.00025501,0.00042845,0.00009423,0.00003243,-0.00023171,0.00050511,0. 00091191,-0.00010994,0.00085800,-0.00003599,-0.00006897,0.00007062,0.0 0014328,0.00007796,0.00022749,0.00299202,-0.00192555,-0.00087378,0.000 14310,0.00043536,-0.00063709,0.00007225,-0.00033831,-0.00034875,-0.000 27525,0.00012018,0.00011353,0.00005292,-0.00000890,-0.00000278,-0.0005 4640,-0.00046861,0.00060351,0.00058593,-0.00276293,0.00317841,0.000133 59,0.00039139,0.00139413,-0.00967292,0.09261952,-0.26655425,0.01939858 ,-0.09583037,0.28856447,-0.00099380,0.00007161,0.00021480,-0.00235400, -0.00086883,-0.00186091,-0.00235421,0.00086924,-0.00186091,-0.00099384 ,-0.00007171,0.00021486,0.00003667,-0.00014796,0.00001330,0.00002024,0 .00003246,0.00014232,0.00003664,0.00014797,0.00001330,0.00002026,-0.00 003248,0.00014231,-0.00216053,-0.00071793,0.00078863,0.00020663,-0.000 16016,-0.00026408,-0.00216058,0.00071773,0.00078872,0.00020662,0.00016 021,-0.00026404,0.00044150,0.00014365,-0.00038446,0.00044148,-0.000143 58,-0.00038448,-0.03874498,-0.02576116,-0.02212994,-0.00117004,0.00089 499,0.00122686,-0.03874558,0.02576462,-0.02212634,-0.00117016,-0.00089 528,0.00122667,0.66245850,-0.00149602,0.00163729,0.00251144,-0.0039017 8,-0.00315840,-0.00069284,0.00390123,-0.00315852,0.00069197,0.00149585 ,0.00163774,-0.00251093,-0.00114654,-0.00068835,-0.00043521,0.00042063 ,-0.00022663,0.00028023,0.00114644,-0.00068839,0.00043504,-0.00042058, -0.00022662,-0.00028023,-0.00054267,0.00093358,-0.00257334,0.00025785, -0.00050969,0.00019738,0.00054274,0.00093277,0.00257335,-0.00025794,-0 .00050970,-0.00019735,-0.00090913,-0.00069495,0.00031578,0.00090915,-0 .00069488,-0.00031584,-0.03854066,0.00909009,-0.01069614,0.00575916,-0 .00382879,0.00416301,0.03854297,0.00908716,0.01069970,-0.00575836,-0.0 0382790,-0.00416332,0.00000056,0.38281490,0.00082082,0.00004320,-0.001 48602,0.00324126,0.00040940,0.00195252,0.00324186,-0.00041018,0.001952 52,0.00082104,-0.00004268,-0.00148644,0.00071813,0.00011415,0.00025935 ,-0.00028792,-0.00016854,-0.00006988,0.00071833,-0.00011430,0.00025940 ,-0.00028799,0.00016852,-0.00006989,-0.00041133,-0.00186315,0.00093886 ,0.00052699,-0.00030482,-0.00070680,-0.00041129,0.00186309,0.00093960, 0.00052693,0.00030487,-0.00070677,-0.00004086,-0.00003515,-0.00030819, -0.00004073,0.00003508,-0.00030822,-0.01607911,-0.00748531,-0.01565897 ,-0.00463801,0.00168968,-0.00181167,-0.01607315,0.00748887,-0.01565575 ,-0.00463891,-0.00169003,-0.00181251,-0.01005357,-0.00001835,0.5990339 3,-0.00010546,-0.00003030,-0.00002136,0.00029118,0.00020188,-0.0003399 3,0.00029119,-0.00020181,-0.00033998,-0.00010546,0.00003031,-0.0000213 5,-0.00003838,-0.00000473,0.00001946,0.00004404,0.00000160,0.00009488, -0.00003838,0.00000472,0.00001946,0.00004404,-0.00000161,0.00009488,-0 .00040747,0.00054812,0.00016207,-0.00014857,0.00004995,0.00011441,-0.0 0040746,-0.00054819,0.00016196,-0.00014857,-0.00004996,0.00011440,-0.0 0001373,0.00003044,0.00006932,-0.00001374,-0.00003045,0.00006931,0.001 50031,-0.00053540,-0.00067386,-0.00080225,0.00014465,-0.00038095,0.001 50040,0.00053549,-0.00067377,-0.00080225,-0.00014458,-0.00038096,-0.06 784678,-0.00000335,0.04336896,0.06392920,0.00005040,-0.00014549,-0.000 14487,0.00031279,0.00016262,-0.00040535,-0.00031267,0.00016251,0.00040 539,-0.00005038,-0.00014551,0.00014480,0.00006763,0.00007224,0.0000244 3,-0.00007262,0.00003596,-0.00004140,-0.00006760,0.00007224,-0.0000244 1,0.00007260,0.00003595,0.00004139,0.00024380,-0.00008485,0.00045972,0 .00005125,0.00000993,-0.00013379,-0.00024400,-0.00008459,-0.00045970,- 0.00005122,0.00000991,0.00013376,0.00008576,0.00006466,-0.00006586,-0. 00008576,0.00006464,0.00006585,0.00638008,-0.00233688,-0.00219603,-0.0 0173771,0.00059617,-0.00082954,-0.00638059,-0.00233731,0.00219562,0.00 173781,0.00059604,0.00082964,-0.00000264,-0.04500547,0.00001964,0.0000 0235,0.06359445,-0.00010889,-0.00002195,0.00033764,-0.00053914,-0.0001 0966,-0.00022006,-0.00053915,0.00010971,-0.00021998,-0.00010890,0.0000 2188,0.00033767,-0.00016051,-0.00002805,-0.00003969,0.00014907,0.00001 261,0.00007067,-0.00016052,0.00002806,-0.00003969,0.00014908,-0.000012 61,0.00007067,0.00120099,0.00111838,-0.00023803,-0.00021731,0.00004480 ,0.00023314,0.00120097,-0.00111831,-0.00023829,-0.00021731,-0.00004484 ,0.00023315,-0.00002948,0.00000413,0.00010985,-0.00002949,-0.00000414, 0.00010986,0.00350279,-0.00077230,-0.00007322,-0.00080469,0.00003614,- 0.00025853,0.00350177,0.00077196,-0.00007274,-0.00080440,-0.00003600,- 0.00025840,0.03458958,0.00001962,-0.29048744,-0.02900550,-0.00002053,0 .32078764,-0.00022829,0.00003307,0.00027301,-0.00061941,-0.00027831,-0 .00076692,-0.00061942,0.00027843,-0.00076689,-0.00022829,-0.00003313,0 .00027300,-0.00014664,-0.00004870,-0.00002148,0.00002601,0.00002038,-0 .00003349,-0.00014664,0.00004870,-0.00002147,0.00002600,-0.00002037,-0 .00003350,0.00000630,-0.00016665,-0.00001401,-0.00000782,0.00002416,0. 00005847,0.00000631,0.00016665,-0.00001398,-0.00000782,-0.00002417,0.0 0005846,0.00002180,-0.00004574,0.00001373,0.00002180,0.00004574,0.0000 1373,0.00059766,-0.00168739,0.00262417,-0.00018971,-0.00014792,-0.0001 3743,0.00059769,0.00168704,0.00262441,-0.00018972,0.00014794,-0.000137 40,-0.28140895,-0.00000659,0.07409822,-0.00252967,-0.00000028,0.003288 10,0.31251213,0.00043793,-0.00033050,-0.00050834,0.00128238,0.00074001 ,0.00102458,-0.00128231,0.00074018,-0.00102442,-0.00043788,-0.00033061 ,0.00050825,0.00025512,0.00013311,0.00007343,-0.00006447,0.00001356,-0 .00003197,-0.00025511,0.00013312,-0.00007340,0.00006445,0.00001356,0.0 0003196,-0.00017805,0.00005187,0.00027489,-0.00001471,0.00005028,-0.00 005011,0.00017795,0.00005205,-0.00027484,0.00001473,0.00005027,0.00005 010,0.00010742,0.00006297,-0.00007867,-0.00010742,0.00006296,0.0000786 7,-0.00021447,-0.00488483,0.00361623,-0.00032577,0.00001620,-0.0000703 4,0.00021472,-0.00488452,-0.00361685,0.00032583,0.00001621,0.00007035, -0.00000754,-0.04965018,0.00000317,-0.00000248,0.00655645,0.00000115,0 .00000640,0.05927631,-0.00029122,-0.00003656,0.00027864,-0.00070202,-0 .00005818,-0.00055115,-0.00070222,0.00005838,-0.00055130,-0.00029129,0 .00003646,0.00027873,-0.00013129,-0.00005090,-0.00004744,0.00007540,0. 00002898,0.00006160,-0.00013133,0.00005092,-0.00004744,0.00007542,-0.0 0002899,0.00006159,0.00071232,0.00073303,-0.00021935,-0.00013289,0.000 04335,0.00011639,0.00071235,-0.00073296,-0.00021953,-0.00013289,-0.000 04336,0.00011639,0.00001782,0.00002437,0.00004613,0.00001780,-0.000024 36,0.00004613,-0.00175578,-0.00145118,-0.00007392,-0.00025854,-0.00001 263,-0.00006287,-0.00175578,0.00145044,-0.00007426,-0.00025849,0.00001 263,-0.00006286,0.08405634,0.00000311,-0.08632328,0.03092375,0.0000012 0,-0.00771723,-0.07124081,-0.00000212,0.08235914,-0.00489922,0.0047042 4,0.00720350,-0.03834060,-0.01236301,-0.01047721,0.00134840,-0.0023714 0,-0.00019831,0.00100663,0.00164718,-0.00055040,-0.00271616,-0.0014305 4,-0.00160978,0.00102832,-0.00007216,0.00005502,0.00023519,-0.00049215 ,0.00024588,0.00000797,-0.00025603,-0.00013703,0.00053398,0.00278937,- 0.00435398,-0.00009425,-0.00032893,0.00091918,0.00116161,-0.00117514,0 .00029627,-0.00038719,-0.00046430,0.00031483,-0.00092531,-0.00058911,0 .00072956,0.00244891,0.00019358,-0.00082661,-0.02497468,-0.02165174,-0 .01069441,0.00080953,-0.00307537,0.00119599,-0.16027253,-0.05029363,-0 .04590190,-0.02134538,-0.00528023,-0.01514475,-0.11188315,0.04107253,- 0.03755677,0.00290393,0.01093245,-0.00742770,-0.01374690,0.03353157,-0 .01940077,0.35666648,0.00274649,-0.00079577,-0.00283959,0.00676354,0.0 0690302,0.00669238,0.00060597,-0.00320322,-0.00110891,0.00044705,-0.00 037629,0.00090141,0.00110877,0.00078691,0.00006643,-0.00042151,0.00012 631,-0.00049892,-0.00044104,0.00035629,-0.00010470,0.00019898,0.000140 79,0.00014658,0.00027144,-0.00025739,0.00140372,-0.00017109,0.00021057 ,0.00007910,-0.00019161,0.00016926,-0.00138961,0.00017696,0.00032463,0 .00011722,-0.00088720,0.00023807,0.00086336,-0.00149079,0.00157589,0.0 0125323,-0.01385001,-0.02542679,-0.00720862,-0.00056178,-0.00204472,0. 00036673,-0.02018333,-0.09431697,0.00423409,0.01248862,0.00855795,0.00 286130,0.01662300,-0.14664040,0.04015953,0.00822021,-0.01095049,0.0135 7599,0.00902515,-0.00394458,0.00268240,-0.00775229,0.33835476,0.001842 08,-0.00067482,-0.00065497,0.00636132,0.00353269,0.01057847,0.00073416 ,-0.00162778,-0.00072289,0.00004626,0.00019104,-0.00036493,0.00028007, -0.00001708,0.00057289,0.00073267,-0.00014987,0.00044391,-0.00002146,- 0.00012526,0.00009103,0.00010274,0.00000757,0.00012013,-0.00020663,0.0 0152570,0.00151293,-0.00027070,-0.00014509,0.00095301,0.00005281,-0.00 116655,-0.00002989,-0.00023155,-0.00014835,0.00023198,-0.00066676,-0.0 0017957,0.00050019,-0.00031823,0.00044148,0.00023284,-0.01308204,-0.00 876371,-0.00198232,0.00124556,-0.00146086,0.00095593,-0.04719789,-0.01 025164,-0.07720068,-0.03392116,-0.01015535,-0.00667324,-0.03204335,0.0 5218911,-0.09421531,-0.02168707,0.03386901,-0.01120975,-0.00506827,0.0 0355729,0.00629341,0.13812427,-0.06134398,0.15701444,0.00100666,-0.001 64708,-0.00055066,0.00134840,0.00237134,-0.00019790,-0.03834117,0.0123 6448,-0.01047550,-0.00489913,-0.00470556,0.00720269,0.00023518,0.00049 211,0.00024596,0.00000797,0.00025604,-0.00013699,-0.00271622,0.0014307 7,-0.00160953,0.00102825,0.00007216,0.00005500,0.00116154,0.00117501,0 .00029649,-0.00038719,0.00046423,0.00031492,0.00053390,-0.00278846,-0. 00435445,-0.00009425,0.00032877,0.00091921,0.00244889,-0.00019339,-0.0 0082664,-0.00092529,0.00058896,0.00072965,-0.16027061,0.05029996,-0.04 589448,-0.02134470,0.00528242,-0.01514408,-0.02497475,0.02165340,-0.01 069105,0.00080947,0.00307524,0.00119656,-0.11188192,-0.04106550,-0.037 56290,0.00290391,-0.01093144,-0.00742939,-0.01374642,-0.03352830,-0.01 940590,0.01143444,-0.01272553,0.00519314,0.35666303,-0.00044702,-0.000 37612,-0.00090141,-0.00060594,-0.00320350,0.00110841,-0.00676527,0.006 90485,-0.00669321,-0.00274679,-0.00079645,0.00283971,0.00044104,0.0003 5626,0.00010475,-0.00019901,0.00014082,-0.00014659,-0.00110886,0.00078 692,-0.00006642,0.00042141,0.00012619,0.00049882,0.00019159,0.00016881 ,0.00138963,-0.00017693,0.00032463,-0.00011720,-0.00027135,-0.00025686 ,-0.00140407,0.00017114,0.00021057,-0.00007923,0.00149082,0.00157620,- 0.00125300,0.00088724,0.00023821,-0.00086337,0.02019000,-0.09431770,-0 .00423665,-0.01248287,0.00855664,-0.00285878,0.01385180,-0.02542888,0. 00720535,0.00056156,-0.00204501,-0.00036731,-0.01661677,-0.14662467,-0 .04016669,-0.00821684,-0.01094319,-0.01357602,-0.00902442,-0.00394389, -0.00268403,0.01272510,-0.06978786,0.00089605,0.00773036,0.33833403,0. 00004616,-0.00019107,-0.00036514,0.00073395,0.00162732,-0.00072236,0.0 0635970,-0.00353292,0.01057653,0.00184154,0.00067480,-0.00065422,-0.00 002138,0.00012531,0.00009107,0.00010271,-0.00000756,0.00012012,0.00027 985,0.00001714,0.00057283,0.00073276,0.00014980,0.00044397,0.00005289, 0.00116665,-0.00002954,-0.00023158,0.00014837,0.00023199,-0.00020655,- 0.00152618,0.00151233,-0.00027066,0.00014497,0.00095305,-0.00031790,-0 .00044123,0.00023250,-0.00066659,0.00017950,0.00050006,-0.04719525,0.0 1024903,-0.07720001,-0.03392347,0.01015759,-0.00667240,-0.01307934,0.0 0876004,-0.00197986,0.00124558,0.00146047,0.00095614,-0.03204561,-0.05 219620,-0.09422904,-0.02168812,-0.03386896,-0.01121724,-0.00506965,-0. 00355900,0.00629247,0.00519513,-0.00090914,0.01355283,0.13812584,0.061 37127,0.15703392||0.00001159,-0.00003187,-0.00001103,-0.00000226,-0.00 002420,0.00005898,-0.00000230,0.00002411,0.00005831,0.00001167,0.00003 164,-0.00001118,-0.00000981,0.00000320,0.00000347,-0.00000294,0.000002 71,-0.00000445,-0.00000962,-0.00000323,0.00000375,-0.00000325,-0.00000 257,-0.00000445,-0.00000124,0.00004374,-0.00002121,-0.00000117,-0.0000 1100,-0.00000552,-0.00000120,-0.00004338,-0.00002113,-0.00000116,0.000 01093,-0.00000545,-0.00000228,-0.00001522,-0.00000530,-0.00000243,0.00 001519,-0.00000531,0.00005563,-0.00008192,0.00001407,0.00000840,-0.000 00679,-0.00000512,0.00005589,0.00008197,0.00001428,0.00000836,0.000006 93,-0.00000502,0.00000478,0.00000050,0.00006141,-0.00001019,-0.0000000 9,0.00000267,-0.00001589,0.00000007,-0.00002463,-0.00004513,0.00001161 ,-0.00004381,-0.00004545,-0.00001233,-0.00004332|||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 10 minutes 12.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:41:12 2018.