Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10021528/Gau-9766.inp" -scrdir="/home/scan-user-1/run/10021528/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9767. 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: ES64L-G09RevD.01 24-Apr-2013 18-Oct-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.2895205.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06192 -0.2322 0. C -1.23775 0.47626 -0.55252 C -1.30585 1.96359 -0.52653 C -0.10908 2.70518 0.02861 C 0.93967 1.92388 0.73144 C 0.95376 0.57924 0.73015 H -1.64501 -0.0274 -1.42414 H -1.5856 2.42251 -1.47503 H 1.7135 2.51244 1.21854 H 1.74281 0.01018 1.21605 O -0.01235 3.92059 -0.07354 O 0.10484 -1.44228 -0.12829 C -2.44135 1.30712 1.6601 H -1.44473 1.30177 2.10662 H -3.18519 1.43784 2.45828 C -2.66073 2.36203 0.56976 H -2.59399 3.41959 0.82083 C -3.86843 1.86127 -0.12196 H -4.51181 2.46716 -0.75137 C -2.77698 0.09088 0.82307 H -2.64225 -0.92771 1.17379 C -3.91034 0.50847 0.00932 H -4.59266 -0.16773 -0.49502 Add virtual bond connecting atoms C16 and C3 Dist= 3.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.491 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2282 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4891 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5134 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.7878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4847 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.2235 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3447 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0921 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.5329 calculate D2E/DX2 analytically ! ! R17 R(13,20) 1.5141 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4791 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.085 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.3598 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0857 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.4564 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6176 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7223 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.6585 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.531 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 112.0638 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.394 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3656 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.6452 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 105.5427 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 108.4084 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 105.3757 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 104.1946 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.3183 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 121.2422 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.4263 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.2193 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 115.4608 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 122.2891 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.5148 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 115.36 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 122.0353 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 108.7438 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 115.1381 calculate D2E/DX2 analytically ! ! A24 A(14,13,20) 115.1122 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 109.75 calculate D2E/DX2 analytically ! ! A26 A(15,13,20) 110.3075 calculate D2E/DX2 analytically ! ! A27 A(16,13,20) 97.3456 calculate D2E/DX2 analytically ! ! A28 A(3,16,13) 100.0397 calculate D2E/DX2 analytically ! ! A29 A(3,16,17) 108.1412 calculate D2E/DX2 analytically ! ! A30 A(3,16,18) 104.8661 calculate D2E/DX2 analytically ! ! A31 A(13,16,17) 119.706 calculate D2E/DX2 analytically ! ! A32 A(13,16,18) 102.504 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 119.1198 calculate D2E/DX2 analytically ! ! A34 A(16,18,19) 124.5 calculate D2E/DX2 analytically ! ! A35 A(16,18,22) 108.4714 calculate D2E/DX2 analytically ! ! A36 A(19,18,22) 126.3903 calculate D2E/DX2 analytically ! ! A37 A(13,20,21) 123.1987 calculate D2E/DX2 analytically ! ! A38 A(13,20,22) 104.5409 calculate D2E/DX2 analytically ! ! A39 A(21,20,22) 123.099 calculate D2E/DX2 analytically ! ! A40 A(18,22,20) 108.3734 calculate D2E/DX2 analytically ! ! A41 A(18,22,23) 126.4801 calculate D2E/DX2 analytically ! ! A42 A(20,22,23) 124.7794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.6309 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 152.2601 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -171.9171 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -27.2879 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -9.976 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 173.4081 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 169.5865 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) -7.0295 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.5166 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 131.4696 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,16) -114.4741 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -140.31 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -11.357 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) 102.6993 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -10.9002 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 170.4116 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -142.7462 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) 38.5656 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,5) 106.181 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,11) -72.5072 calculate D2E/DX2 analytically ! ! D21 D(2,3,16,13) 39.8622 calculate D2E/DX2 analytically ! ! D22 D(2,3,16,17) 165.8482 calculate D2E/DX2 analytically ! ! D23 D(2,3,16,18) -66.0691 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) -84.9792 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,17) 41.0068 calculate D2E/DX2 analytically ! ! D26 D(4,3,16,18) 169.0895 calculate D2E/DX2 analytically ! ! D27 D(8,3,16,13) 160.9805 calculate D2E/DX2 analytically ! ! D28 D(8,3,16,17) -73.0336 calculate D2E/DX2 analytically ! ! D29 D(8,3,16,18) 55.0492 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 9.305 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) -172.672 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -171.9957 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,9) 6.0273 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 1.3909 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) 177.7834 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,1) -176.4975 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,10) -0.1051 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 54.6291 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,17) -63.0845 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,18) 162.456 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,3) 177.6959 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,17) 59.9823 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,18) -74.4772 calculate D2E/DX2 analytically ! ! D44 D(20,13,16,3) -67.5904 calculate D2E/DX2 analytically ! ! D45 D(20,13,16,17) 174.696 calculate D2E/DX2 analytically ! ! D46 D(20,13,16,18) 40.2365 calculate D2E/DX2 analytically ! ! D47 D(14,13,20,21) 50.4648 calculate D2E/DX2 analytically ! ! D48 D(14,13,20,22) -161.978 calculate D2E/DX2 analytically ! ! D49 D(15,13,20,21) -73.0288 calculate D2E/DX2 analytically ! ! D50 D(15,13,20,22) 74.5284 calculate D2E/DX2 analytically ! ! D51 D(16,13,20,21) 172.7036 calculate D2E/DX2 analytically ! ! D52 D(16,13,20,22) -39.7392 calculate D2E/DX2 analytically ! ! D53 D(3,16,18,19) -95.2444 calculate D2E/DX2 analytically ! ! D54 D(3,16,18,22) 76.0857 calculate D2E/DX2 analytically ! ! D55 D(13,16,18,19) 160.6555 calculate D2E/DX2 analytically ! ! D56 D(13,16,18,22) -28.0145 calculate D2E/DX2 analytically ! ! D57 D(17,16,18,19) 25.8611 calculate D2E/DX2 analytically ! ! D58 D(17,16,18,22) -162.8088 calculate D2E/DX2 analytically ! ! D59 D(16,18,22,20) 2.153 calculate D2E/DX2 analytically ! ! D60 D(16,18,22,23) -171.1215 calculate D2E/DX2 analytically ! ! D61 D(19,18,22,20) 173.2754 calculate D2E/DX2 analytically ! ! D62 D(19,18,22,23) 0.0009 calculate D2E/DX2 analytically ! ! D63 D(13,20,22,18) 25.12 calculate D2E/DX2 analytically ! ! D64 D(13,20,22,23) -161.4633 calculate D2E/DX2 analytically ! ! D65 D(21,20,22,18) 172.7186 calculate D2E/DX2 analytically ! ! D66 D(21,20,22,23) -13.8647 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061920 -0.232198 0.000000 2 6 0 -1.237752 0.476263 -0.552523 3 6 0 -1.305850 1.963590 -0.526531 4 6 0 -0.109079 2.705180 0.028611 5 6 0 0.939666 1.923878 0.731444 6 6 0 0.953761 0.579240 0.730146 7 1 0 -1.645009 -0.027396 -1.424144 8 1 0 -1.585604 2.422513 -1.475033 9 1 0 1.713498 2.512442 1.218536 10 1 0 1.742814 0.010185 1.216053 11 8 0 -0.012348 3.920590 -0.073539 12 8 0 0.104845 -1.442282 -0.128288 13 6 0 -2.441348 1.307119 1.660097 14 1 0 -1.444727 1.301769 2.106624 15 1 0 -3.185190 1.437839 2.458275 16 6 0 -2.660732 2.362031 0.569757 17 1 0 -2.593994 3.419589 0.820826 18 6 0 -3.868428 1.861271 -0.121958 19 1 0 -4.511814 2.467164 -0.751367 20 6 0 -2.776981 0.090885 0.823071 21 1 0 -2.642249 -0.927707 1.173794 22 6 0 -3.910339 0.508474 0.009316 23 1 0 -4.592663 -0.167732 -0.495023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479790 0.000000 3 C 2.578000 1.489112 0.000000 4 C 2.937896 2.565091 1.513406 0.000000 5 C 2.487337 2.912955 2.574183 1.484679 0.000000 6 C 1.491023 2.541371 2.932831 2.478185 1.344712 7 H 2.139229 1.085935 2.210150 3.454931 3.890317 8 H 3.397768 2.181723 1.090197 2.126258 3.390304 9 H 3.488550 3.999068 3.530291 2.185144 1.087420 10 H 2.189657 3.496978 4.018300 3.478868 2.131223 11 O 4.153735 3.687062 2.389184 1.223525 2.353972 12 O 1.228239 2.379780 3.707913 4.155938 3.573108 13 C 3.284372 2.652292 2.549834 3.171088 3.560061 14 H 2.950097 2.792017 2.718602 2.841066 2.821961 15 H 4.311259 3.712418 3.566146 4.119694 4.498067 16 C 3.715975 2.615436 1.787822 2.630879 3.630562 17 H 4.518927 3.519751 2.365295 2.704217 3.838214 18 C 4.345916 3.004012 2.596335 3.855847 4.883643 19 H 5.258580 3.837018 3.253051 4.477621 5.675607 20 C 2.855413 2.100000 2.737275 3.818823 4.145083 21 H 2.918839 2.631333 3.610632 4.574523 4.599709 22 C 3.919057 2.731194 3.031148 4.390383 5.103663 23 H 4.558161 3.416645 3.917482 5.350733 6.040340 6 7 8 9 10 6 C 0.000000 7 H 3.429661 0.000000 8 H 3.835210 2.451157 0.000000 9 H 2.133775 4.971328 4.259985 0.000000 10 H 1.087444 4.295275 4.913210 2.502430 0.000000 11 O 3.569859 4.480659 2.585257 2.575049 4.476037 12 O 2.354595 2.596754 4.428090 4.476778 2.569018 13 C 3.594631 3.453640 3.435905 4.348622 4.403001 14 H 2.858230 3.777978 3.755553 3.496971 3.552706 15 H 4.566676 4.426313 4.358804 5.166126 5.278875 16 C 4.033438 3.273636 2.311001 4.424637 5.033894 17 H 4.545587 4.221631 2.698514 4.419906 5.530654 18 C 5.061935 3.194737 2.712396 5.777442 6.058285 19 H 5.969224 3.859278 3.014696 6.529706 7.001989 20 C 3.763715 2.518993 3.483841 5.117101 4.537564 21 H 3.924155 2.924779 4.399631 5.550599 4.484439 22 C 4.917729 2.733804 3.357265 6.091439 5.801951 23 H 5.729033 3.093804 4.088055 7.063092 6.564883 11 12 13 14 15 11 O 0.000000 12 O 5.364432 0.000000 13 C 3.966833 4.152183 0.000000 14 H 3.696355 3.863395 1.092094 0.000000 15 H 4.758262 5.080328 1.098852 1.780838 0.000000 16 C 3.139566 4.754837 1.532909 2.228179 2.166953 17 H 2.777731 5.641129 2.278202 2.731163 2.637818 18 C 4.371784 5.167242 2.349332 3.339752 2.702538 19 H 4.776724 6.081573 3.383444 4.351239 3.622326 20 C 4.807676 3.400088 1.514096 2.211029 2.157501 21 H 5.654927 3.083298 2.295931 2.697183 2.745994 22 C 5.181094 4.466103 2.349648 3.332756 2.717896 23 H 6.153967 4.881142 3.383472 4.340219 3.644284 16 17 18 19 20 16 C 0.000000 17 H 1.088999 0.000000 18 C 1.479108 2.222921 0.000000 19 H 2.276604 2.656490 1.084992 0.000000 20 C 2.288184 3.333731 2.284426 3.336945 0.000000 21 H 3.344784 4.361869 3.310723 4.327432 1.085674 22 C 2.304623 3.296347 1.359797 2.185607 1.456392 23 H 3.356459 4.312193 2.186446 2.648571 2.258530 21 22 23 21 H 0.000000 22 C 2.242025 0.000000 23 H 2.677056 1.084979 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208504 -1.466432 -0.253723 2 6 0 0.032672 -0.757971 -0.806246 3 6 0 -0.035426 0.729356 -0.780254 4 6 0 1.161345 1.470946 -0.225112 5 6 0 2.210089 0.689644 0.477721 6 6 0 2.224184 -0.654994 0.476423 7 1 0 -0.374585 -1.261630 -1.677867 8 1 0 -0.315180 1.188279 -1.728756 9 1 0 2.983921 1.278208 0.964813 10 1 0 3.013237 -1.224049 0.962330 11 8 0 1.258076 2.686356 -0.327262 12 8 0 1.375268 -2.676516 -0.382011 13 6 0 -1.170924 0.072885 1.406374 14 1 0 -0.174303 0.067535 1.852901 15 1 0 -1.914766 0.203605 2.204552 16 6 0 -1.390308 1.127797 0.316034 17 1 0 -1.323570 2.185355 0.567103 18 6 0 -2.598004 0.627037 -0.375681 19 1 0 -3.241390 1.232930 -1.005090 20 6 0 -1.506557 -1.143349 0.569348 21 1 0 -1.371825 -2.161941 0.920071 22 6 0 -2.639915 -0.725760 -0.244407 23 1 0 -3.322239 -1.401966 -0.748746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1403444 0.8990970 0.5922114 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.283741159423 -2.771155024621 -0.479466757669 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.283741159423 -2.771155024621 -0.479466757669 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.283741159423 -2.771155024621 -0.479466757669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.283741159423 -2.771155024621 -0.479466757669 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.061740790318 -1.432357610782 -1.523583909789 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 0.061740790318 -1.432357610782 -1.523583909789 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 0.061740790318 -1.432357610782 -1.523583909789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.061740790318 -1.432357610782 -1.523583909789 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.066945592662 1.378283097836 -1.474466148143 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 -0.066945592662 1.378283097836 -1.474466148143 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 -0.066945592662 1.378283097836 -1.474466148143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.066945592662 1.378283097836 -1.474466148143 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.194623934466 2.779684950079 -0.425399803281 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 2.194623934466 2.779684950079 -0.425399803281 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 2.194623934466 2.779684950079 -0.425399803281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.194623934466 2.779684950079 -0.425399803281 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.176462779626 1.303238010992 0.902762083874 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.176462779626 1.303238010992 0.902762083874 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.176462779626 1.303238010992 0.902762083874 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.176462779626 1.303238010992 0.902762083874 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.203098300212 -1.237759558653 0.900309219353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 4.203098300212 -1.237759558653 0.900309219353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 4.203098300212 -1.237759558653 0.900309219353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.203098300212 -1.237759558653 0.900309219353 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.707863468781 -2.384135133881 -3.170708891461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.707863468781 -2.384135133881 -3.170708891461 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.595603979474 2.245521919133 -3.266875164637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.595603979474 2.245521919133 -3.266875164637 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.638793406575 2.415462685261 1.823232565393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.638793406575 2.415462685261 1.823232565393 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.694192302914 -2.313117762525 1.818540375405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.694192302914 -2.313117762525 1.818540375405 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.377419186016 5.076476977073 -0.618435327755 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 O11 Shell 34 SP 3 bf 100 - 103 2.377419186016 5.076476977073 -0.618435327755 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 O11 Shell 35 SP 1 bf 104 - 107 2.377419186016 5.076476977073 -0.618435327755 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.377419186016 5.076476977073 -0.618435327755 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.598879295928 -5.057882403399 -0.721895943804 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 O12 Shell 38 SP 3 bf 115 - 118 2.598879295928 -5.057882403399 -0.721895943804 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 O12 Shell 39 SP 1 bf 119 - 122 2.598879295928 -5.057882403399 -0.721895943804 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.598879295928 -5.057882403399 -0.721895943804 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.212725919735 0.137732836586 2.657661926356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.212725919735 0.137732836586 2.657661926356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.212725919735 0.137732836586 2.657661926356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.212725919735 0.137732836586 2.657661926356 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.329385172125 0.127622676325 3.501475667295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.329385172125 0.127622676325 3.501475667295 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -3.618383569418 0.384757930308 4.165999751651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -3.618383569418 0.384757930308 4.165999751651 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -2.627301464884 2.131227638496 0.597217934626 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -2.627301464884 2.131227638496 0.597217934626 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -2.627301464884 2.131227638496 0.597217934626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -2.627301464884 2.131227638496 0.597217934626 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -2.501184789107 4.129722619737 1.071669585083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -2.501184789107 4.129722619737 1.071669585083 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 -4.909516219699 1.184928532211 -0.709933977383 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 56 SP 3 bf 166 - 169 -4.909516219699 1.184928532211 -0.709933977383 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 57 SP 1 bf 170 - 173 -4.909516219699 1.184928532211 -0.709933977383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 -4.909516219699 1.184928532211 -0.709933977383 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -6.125339481165 2.329900449030 -1.899344612957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -6.125339481165 2.329900449030 -1.899344612957 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 -2.846980523987 -2.160616294670 1.075912020252 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 -2.846980523987 -2.160616294670 1.075912020252 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 -2.846980523987 -2.160616294670 1.075912020252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 -2.846980523987 -2.160616294670 1.075912020252 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 -2.592374070867 -4.085476232778 1.738682438756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 -2.592374070867 -4.085476232778 1.738682438756 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 -4.988716701938 -1.371487305903 -0.461862069015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 -4.988716701938 -1.371487305903 -0.461862069015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 -4.988716701938 -1.371487305903 -0.461862069015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 -4.988716701938 -1.371487305903 -0.461862069015 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.278122280951 -2.649331369429 -1.414924657148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.278122280951 -2.649331369429 -1.414924657148 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 771.4480569575 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= 215 RedAO= T EigKep= 6.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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=274794688. 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) = -575.541482606 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643699. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.41D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.15D-01 1.20D-01. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.76D-03 7.43D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 2.16D-05 5.28D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 6.35D-08 2.00D-05. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 7.37D-11 8.06D-07. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 6.12D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 401 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -19.14471 -19.13345 -10.28409 -10.27633 -10.23029 Alpha occ. eigenvalues -- -10.22378 -10.22082 -10.21932 -10.21674 -10.21128 Alpha occ. eigenvalues -- -10.20494 -10.20356 -10.20278 -1.04309 -1.03098 Alpha occ. eigenvalues -- -0.88764 -0.83251 -0.76779 -0.72551 -0.72393 Alpha occ. eigenvalues -- -0.68480 -0.62655 -0.59125 -0.56905 -0.54302 Alpha occ. eigenvalues -- -0.53189 -0.49327 -0.49134 -0.47470 -0.47141 Alpha occ. eigenvalues -- -0.43512 -0.42176 -0.40946 -0.40352 -0.40014 Alpha occ. eigenvalues -- -0.39072 -0.38492 -0.38135 -0.37763 -0.35879 Alpha occ. eigenvalues -- -0.34262 -0.29203 -0.28783 -0.25676 -0.24929 Alpha occ. eigenvalues -- -0.23863 Alpha virt. eigenvalues -- -0.09358 -0.03576 -0.00137 0.05128 0.08438 Alpha virt. eigenvalues -- 0.09700 0.10335 0.12171 0.13502 0.15071 Alpha virt. eigenvalues -- 0.15436 0.15663 0.15987 0.16943 0.17612 Alpha virt. eigenvalues -- 0.18235 0.19356 0.20949 0.21588 0.23559 Alpha virt. eigenvalues -- 0.25662 0.29086 0.29976 0.32056 0.32641 Alpha virt. eigenvalues -- 0.35521 0.37798 0.44462 0.46947 0.47793 Alpha virt. eigenvalues -- 0.48875 0.51352 0.52740 0.53410 0.54511 Alpha virt. eigenvalues -- 0.55765 0.56986 0.57379 0.58693 0.59266 Alpha virt. eigenvalues -- 0.61462 0.61941 0.64187 0.65311 0.65415 Alpha virt. eigenvalues -- 0.67034 0.67271 0.68091 0.71316 0.74164 Alpha virt. eigenvalues -- 0.75232 0.77168 0.78884 0.80614 0.81696 Alpha virt. eigenvalues -- 0.81903 0.82657 0.83627 0.83985 0.85172 Alpha virt. eigenvalues -- 0.85920 0.87978 0.88753 0.89767 0.91317 Alpha virt. eigenvalues -- 0.91972 0.93924 0.93969 0.99173 1.00228 Alpha virt. eigenvalues -- 1.02208 1.03318 1.04649 1.05297 1.05899 Alpha virt. eigenvalues -- 1.09457 1.11287 1.14282 1.16694 1.19233 Alpha virt. eigenvalues -- 1.22212 1.23580 1.25807 1.27127 1.32440 Alpha virt. eigenvalues -- 1.36866 1.40611 1.42297 1.43922 1.45591 Alpha virt. eigenvalues -- 1.46003 1.48441 1.50937 1.55250 1.56083 Alpha virt. eigenvalues -- 1.61047 1.64448 1.67284 1.69990 1.71624 Alpha virt. eigenvalues -- 1.74822 1.77488 1.80826 1.81074 1.82540 Alpha virt. eigenvalues -- 1.84902 1.85942 1.86393 1.88751 1.89208 Alpha virt. eigenvalues -- 1.90761 1.91748 1.94881 1.97951 1.98820 Alpha virt. eigenvalues -- 2.02481 2.04138 2.04543 2.05771 2.08824 Alpha virt. eigenvalues -- 2.10732 2.12618 2.15044 2.15714 2.17183 Alpha virt. eigenvalues -- 2.23292 2.26144 2.27817 2.29219 2.31758 Alpha virt. eigenvalues -- 2.33258 2.35530 2.39521 2.40755 2.44450 Alpha virt. eigenvalues -- 2.49326 2.53344 2.55788 2.57640 2.59225 Alpha virt. eigenvalues -- 2.59536 2.61426 2.61968 2.64055 2.66670 Alpha virt. eigenvalues -- 2.68615 2.71530 2.73168 2.82833 2.90686 Alpha virt. eigenvalues -- 2.92373 2.95938 2.97229 3.00276 3.17251 Alpha virt. eigenvalues -- 3.20094 4.01778 4.02892 4.07642 4.17698 Alpha virt. eigenvalues -- 4.23159 4.29408 4.35509 4.35606 4.47310 Alpha virt. eigenvalues -- 4.52885 4.63768 4.69215 4.90294 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14471 -19.13345 -10.28409 -10.27633 -10.23029 1 1 C 1S 0.00003 -0.00006 -0.00063 0.99303 0.00003 2 2S 0.00010 0.00025 -0.00035 0.04943 0.00001 3 2PX 0.00001 0.00000 0.00001 0.00005 0.00016 4 2PY 0.00002 -0.00005 -0.00006 -0.00053 -0.00010 5 2PZ 0.00000 0.00002 0.00003 0.00004 -0.00001 6 3S -0.00031 -0.00184 0.00235 -0.01453 -0.00008 7 3PX -0.00005 -0.00108 -0.00008 0.00193 0.00141 8 3PY -0.00100 0.00615 0.00297 -0.00989 -0.00140 9 3PZ -0.00021 0.00050 0.00041 -0.00096 0.00010 10 4XX 0.00001 -0.00007 -0.00007 -0.00915 -0.00016 11 4YY 0.00008 -0.00094 -0.00016 -0.00811 -0.00007 12 4ZZ 0.00005 -0.00012 -0.00012 -0.00918 -0.00003 13 4XY -0.00001 0.00014 0.00001 -0.00019 0.00003 14 4XZ -0.00002 0.00004 0.00005 0.00007 0.00003 15 4YZ 0.00000 -0.00008 0.00001 0.00014 -0.00004 16 2 C 1S 0.00001 0.00006 0.00000 0.00207 0.00001 17 2S 0.00002 0.00032 0.00006 -0.00049 -0.00135 18 2PX 0.00004 -0.00005 -0.00010 -0.00014 -0.00013 19 2PY 0.00008 0.00003 -0.00013 0.00000 0.00005 20 2PZ 0.00000 0.00006 -0.00002 -0.00011 -0.00002 21 3S 0.00109 -0.00314 -0.00373 0.00951 0.00829 22 3PX 0.00003 -0.00100 -0.00089 0.00371 -0.00119 23 3PY 0.00057 -0.00119 -0.00153 0.00192 0.00067 24 3PZ 0.00028 -0.00132 -0.00075 0.00266 0.00283 25 4XX 0.00001 0.00002 0.00003 -0.00033 -0.00006 26 4YY 0.00004 0.00001 -0.00003 -0.00029 -0.00032 27 4ZZ 0.00004 0.00010 -0.00004 -0.00032 -0.00018 28 4XY -0.00002 0.00000 -0.00001 0.00022 0.00000 29 4XZ -0.00001 -0.00003 0.00001 -0.00001 -0.00027 30 4YZ 0.00002 0.00000 -0.00002 0.00009 0.00001 31 3 C 1S 0.00006 0.00000 0.00159 0.00004 0.00015 32 2S 0.00033 -0.00005 -0.00040 0.00019 0.00049 33 2PX -0.00004 0.00005 -0.00011 -0.00012 0.00007 34 2PY -0.00002 -0.00009 0.00000 0.00015 0.00012 35 2PZ 0.00004 -0.00001 -0.00007 0.00002 0.00004 36 3S -0.00293 0.00160 0.00829 -0.00453 -0.00492 37 3PX -0.00086 0.00024 0.00361 -0.00132 0.00040 38 3PY 0.00088 -0.00068 -0.00157 0.00155 0.00115 39 3PZ -0.00110 0.00044 0.00191 -0.00102 -0.00185 40 4XX 0.00001 0.00001 -0.00028 0.00001 -0.00001 41 4YY 0.00003 0.00004 -0.00027 -0.00001 0.00005 42 4ZZ 0.00009 0.00002 -0.00028 0.00000 0.00002 43 4XY 0.00000 0.00001 -0.00021 0.00003 -0.00004 44 4XZ -0.00003 -0.00001 0.00001 0.00000 0.00002 45 4YZ -0.00001 -0.00002 -0.00011 0.00003 0.00004 46 4 C 1S -0.00005 0.00003 0.99303 0.00047 -0.00002 47 2S 0.00028 0.00012 0.04943 -0.00032 -0.00005 48 2PX -0.00001 0.00001 -0.00003 0.00001 -0.00009 49 2PY 0.00002 -0.00002 0.00060 0.00006 -0.00003 50 2PZ 0.00003 -0.00001 0.00003 0.00003 0.00000 51 3S -0.00222 -0.00064 -0.01422 0.00284 0.00082 52 3PX -0.00078 -0.00001 0.00154 -0.00021 -0.00066 53 3PY -0.00586 0.00113 0.00892 -0.00306 -0.00030 54 3PZ 0.00030 -0.00018 -0.00077 0.00027 0.00000 55 4XX -0.00004 0.00001 -0.00918 -0.00007 0.00009 56 4YY -0.00097 0.00008 -0.00808 -0.00016 0.00009 57 4ZZ -0.00010 0.00005 -0.00919 -0.00013 0.00000 58 4XY -0.00008 0.00001 0.00009 0.00000 0.00004 59 4XZ 0.00003 -0.00002 0.00007 0.00005 -0.00001 60 4YZ 0.00007 0.00000 -0.00014 -0.00002 -0.00001 61 5 C 1S 0.00002 0.00001 0.00201 0.00004 0.00001 62 2S 0.00017 0.00001 -0.00043 0.00011 -0.00001 63 2PX -0.00001 -0.00002 0.00024 0.00002 -0.00001 64 2PY -0.00004 -0.00009 -0.00005 0.00013 -0.00002 65 2PZ -0.00001 -0.00002 0.00016 0.00007 0.00003 66 3S -0.00183 0.00196 0.00888 -0.00582 -0.00035 67 3PX 0.00129 -0.00051 -0.00426 0.00199 -0.00005 68 3PY 0.00156 -0.00063 -0.00261 0.00209 0.00038 69 3PZ 0.00071 -0.00025 -0.00236 0.00100 -0.00022 70 4XX -0.00003 0.00002 -0.00031 0.00000 0.00000 71 4YY -0.00009 0.00005 -0.00036 0.00006 -0.00001 72 4ZZ 0.00002 0.00002 -0.00035 0.00002 0.00001 73 4XY 0.00001 -0.00001 0.00019 -0.00003 0.00002 74 4XZ -0.00004 -0.00001 -0.00007 0.00003 0.00001 75 4YZ 0.00001 -0.00002 0.00017 0.00000 0.00001 76 6 C 1S 0.00001 0.00002 0.00004 0.00226 0.00014 77 2S 0.00003 0.00019 0.00008 -0.00042 0.00009 78 2PX -0.00003 0.00000 0.00003 0.00021 -0.00005 79 2PY 0.00009 0.00004 -0.00012 0.00005 -0.00001 80 2PZ -0.00002 0.00000 0.00007 0.00015 -0.00002 81 3S 0.00173 -0.00217 -0.00550 0.00947 -0.00019 82 3PX -0.00037 0.00149 0.00187 -0.00450 0.00015 83 3PY 0.00050 -0.00157 -0.00178 0.00272 0.00074 84 3PZ -0.00017 0.00078 0.00093 -0.00253 0.00025 85 4XX 0.00002 -0.00003 0.00001 -0.00030 0.00005 86 4YY 0.00005 -0.00009 0.00007 -0.00037 0.00002 87 4ZZ 0.00003 0.00002 0.00001 -0.00035 0.00006 88 4XY 0.00001 -0.00001 0.00003 -0.00019 0.00000 89 4XZ -0.00002 -0.00005 0.00003 -0.00005 0.00000 90 4YZ 0.00002 -0.00001 0.00000 -0.00018 -0.00002 91 7 H 1S 0.00000 -0.00003 0.00003 0.00002 -0.00024 92 2S 0.00007 -0.00047 -0.00022 0.00087 -0.00006 93 8 H 1S 0.00000 0.00000 -0.00005 0.00005 0.00008 94 2S -0.00028 0.00012 0.00060 -0.00029 -0.00040 95 9 H 1S -0.00008 0.00001 0.00013 -0.00007 0.00000 96 2S -0.00074 0.00009 0.00147 -0.00047 0.00000 97 10 H 1S 0.00000 -0.00008 -0.00006 0.00013 0.00004 98 2S 0.00003 -0.00079 -0.00038 0.00152 0.00002 99 11 O 1S 0.99267 0.00012 -0.00002 -0.00006 0.00001 100 2S 0.02529 0.00013 0.00088 -0.00027 0.00004 101 2PX -0.00010 0.00000 0.00002 0.00001 -0.00001 102 2PY -0.00111 0.00000 0.00006 0.00000 0.00001 103 2PZ 0.00009 0.00000 -0.00002 0.00000 0.00000 104 3S 0.01642 -0.00092 -0.00632 0.00195 -0.00016 105 3PX -0.00015 0.00003 0.00001 -0.00005 0.00013 106 3PY -0.00226 0.00022 0.00262 -0.00040 0.00009 107 3PZ 0.00021 0.00000 -0.00018 0.00003 0.00001 108 4XX -0.00839 0.00009 0.00062 -0.00018 0.00004 109 4YY -0.00778 0.00005 -0.00011 -0.00012 -0.00001 110 4ZZ -0.00839 0.00009 0.00069 -0.00017 0.00003 111 4XY 0.00006 -0.00001 -0.00002 0.00001 -0.00002 112 4XZ -0.00001 0.00001 -0.00006 -0.00001 0.00000 113 4YZ -0.00007 0.00000 0.00008 -0.00001 0.00000 114 12 O 1S -0.00006 0.99266 -0.00007 0.00002 0.00008 115 2S 0.00013 0.02527 -0.00029 0.00103 0.00034 116 2PX 0.00000 -0.00016 0.00001 0.00002 -0.00001 117 2PY 0.00000 0.00109 0.00000 -0.00005 0.00005 118 2PZ 0.00000 0.00011 0.00000 -0.00002 0.00000 119 3S -0.00092 0.01653 0.00206 -0.00726 -0.00196 120 3PX 0.00007 -0.00029 -0.00014 0.00024 -0.00004 121 3PY -0.00023 0.00225 0.00044 -0.00282 -0.00053 122 3PZ -0.00001 0.00026 0.00004 -0.00028 -0.00010 123 4XX 0.00009 -0.00838 -0.00019 0.00070 0.00021 124 4YY 0.00005 -0.00781 -0.00013 -0.00002 0.00019 125 4ZZ 0.00009 -0.00838 -0.00019 0.00076 0.00026 126 4XY 0.00001 -0.00009 -0.00002 0.00008 0.00000 127 4XZ 0.00001 -0.00001 -0.00001 -0.00005 0.00001 128 4YZ 0.00000 0.00008 0.00001 -0.00011 -0.00002 129 13 C 1S 0.00000 0.00000 0.00000 0.00001 0.00473 130 2S 0.00002 0.00001 0.00006 0.00006 0.00004 131 2PX 0.00000 0.00001 -0.00009 -0.00007 0.00003 132 2PY -0.00001 0.00001 -0.00005 0.00002 -0.00027 133 2PZ 0.00004 0.00003 0.00003 0.00001 -0.00002 134 3S -0.00050 -0.00040 -0.00014 -0.00001 0.00566 135 3PX 0.00003 -0.00005 -0.00011 -0.00014 -0.00096 136 3PY -0.00018 0.00021 0.00009 -0.00011 -0.00252 137 3PZ 0.00004 0.00002 -0.00031 -0.00036 -0.00153 138 4XX 0.00000 0.00000 0.00000 0.00002 -0.00009 139 4YY -0.00001 -0.00001 -0.00002 0.00000 -0.00036 140 4ZZ 0.00000 0.00001 0.00000 0.00003 -0.00020 141 4XY -0.00001 0.00001 -0.00005 0.00005 -0.00005 142 4XZ 0.00000 -0.00001 0.00006 0.00005 -0.00008 143 4YZ 0.00001 -0.00001 -0.00002 0.00001 -0.00002 144 14 H 1S -0.00001 0.00001 -0.00007 -0.00006 -0.00016 145 2S 0.00008 0.00009 0.00038 0.00032 0.00017 146 15 H 1S 0.00002 0.00001 0.00005 0.00003 -0.00026 147 2S 0.00007 0.00003 0.00013 0.00014 0.00003 148 16 C 1S -0.00003 -0.00001 -0.00009 0.00006 -0.00125 149 2S -0.00017 0.00000 -0.00006 0.00004 -0.00111 150 2PX 0.00001 -0.00002 -0.00023 0.00005 -0.00009 151 2PY -0.00001 0.00003 -0.00003 -0.00006 0.00015 152 2PZ -0.00005 0.00002 0.00003 -0.00005 -0.00009 153 3S 0.00099 -0.00002 -0.00081 0.00002 0.00552 154 3PX 0.00033 -0.00008 0.00153 -0.00004 -0.00010 155 3PY -0.00023 -0.00007 0.00125 0.00002 -0.00345 156 3PZ 0.00015 -0.00006 0.00030 0.00007 -0.00118 157 4XX 0.00002 -0.00003 -0.00016 0.00010 -0.00015 158 4YY -0.00002 -0.00002 -0.00010 0.00005 0.00010 159 4ZZ -0.00005 -0.00002 -0.00011 0.00005 -0.00024 160 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 161 4XZ -0.00002 0.00001 -0.00006 -0.00002 0.00000 162 4YZ -0.00001 -0.00001 -0.00002 0.00002 0.00007 163 17 H 1S 0.00001 0.00002 -0.00017 -0.00002 0.00000 164 2S -0.00010 0.00001 -0.00050 0.00002 0.00117 165 18 C 1S 0.00001 0.00000 -0.00009 0.00000 0.00014 166 2S 0.00004 0.00002 -0.00031 -0.00001 0.00005 167 2PX 0.00001 0.00000 -0.00001 0.00001 0.00001 168 2PY -0.00001 -0.00002 0.00003 0.00006 0.00005 169 2PZ -0.00002 0.00000 0.00002 0.00001 0.00003 170 3S -0.00018 0.00002 0.00247 -0.00063 -0.00514 171 3PX -0.00013 -0.00005 0.00127 -0.00023 -0.00218 172 3PY 0.00010 -0.00001 -0.00027 0.00018 0.00154 173 3PZ 0.00001 -0.00005 0.00075 -0.00023 -0.00160 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 175 4YY 0.00002 0.00000 -0.00008 0.00001 0.00011 176 4ZZ 0.00002 0.00001 -0.00009 -0.00003 0.00005 177 4XY 0.00000 0.00000 0.00002 -0.00001 -0.00008 178 4XZ -0.00001 0.00000 0.00007 0.00000 0.00004 179 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 180 19 H 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00012 181 2S -0.00002 -0.00003 0.00032 -0.00007 -0.00063 182 20 C 1S -0.00001 -0.00003 0.00004 -0.00006 0.99330 183 2S -0.00001 -0.00016 0.00000 0.00012 0.05076 184 2PX -0.00001 -0.00002 0.00003 -0.00019 0.00019 185 2PY -0.00002 0.00000 0.00005 0.00006 0.00069 186 2PZ 0.00001 -0.00002 -0.00004 0.00004 -0.00035 187 3S 0.00008 0.00089 0.00027 -0.00137 -0.02536 188 3PX -0.00008 0.00029 -0.00017 0.00114 0.00084 189 3PY 0.00014 0.00030 -0.00002 -0.00128 -0.00707 190 3PZ -0.00003 -0.00001 -0.00002 0.00063 0.00272 191 4XX -0.00002 -0.00002 0.00006 -0.00015 -0.00864 192 4YY -0.00002 -0.00003 0.00003 -0.00004 -0.00836 193 4ZZ -0.00002 -0.00005 0.00006 -0.00009 -0.00858 194 4XY 0.00000 0.00002 0.00000 0.00000 -0.00007 195 4XZ 0.00001 -0.00003 -0.00001 -0.00003 0.00012 196 4YZ 0.00001 0.00000 -0.00001 0.00002 -0.00009 197 21 H 1S 0.00003 -0.00002 -0.00003 -0.00016 -0.00040 198 2S 0.00003 0.00003 0.00002 -0.00053 0.00055 199 22 C 1S 0.00000 0.00001 0.00000 -0.00008 0.00657 200 2S 0.00002 0.00005 0.00001 -0.00028 -0.00011 201 2PX 0.00000 0.00001 0.00001 0.00000 0.00002 202 2PY 0.00001 0.00001 -0.00006 -0.00004 0.00006 203 2PZ 0.00000 -0.00001 0.00002 0.00003 -0.00010 204 3S -0.00004 -0.00030 -0.00084 0.00233 0.01060 205 3PX -0.00007 -0.00020 -0.00037 0.00118 0.00453 206 3PY -0.00002 -0.00013 -0.00020 0.00039 0.00146 207 3PZ -0.00006 -0.00001 -0.00027 0.00068 0.00288 208 4XX 0.00000 0.00001 0.00000 0.00000 -0.00023 209 4YY 0.00000 0.00002 0.00001 -0.00007 -0.00018 210 4ZZ 0.00001 0.00003 -0.00002 -0.00007 -0.00030 211 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00013 212 4XZ 0.00000 0.00000 -0.00001 0.00007 -0.00012 213 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00011 214 23 H 1S -0.00001 -0.00001 -0.00001 0.00001 -0.00003 215 2S -0.00004 -0.00004 -0.00009 0.00032 0.00105 6 7 8 9 10 O O O O O Eigenvalues -- -10.22378 -10.22082 -10.21932 -10.21674 -10.21128 1 1 C 1S -0.00001 -0.00252 0.00074 -0.00004 -0.00250 2 2S 0.00005 -0.00050 0.00019 0.00016 -0.00084 3 2PX -0.00008 -0.00019 0.00000 0.00011 0.00011 4 2PY 0.00002 -0.00013 0.00003 0.00000 -0.00007 5 2PZ 0.00002 -0.00009 0.00003 0.00003 0.00014 6 3S -0.00009 0.00531 -0.00413 -0.00351 0.00816 7 3PX -0.00006 0.00175 -0.00110 0.00079 -0.00487 8 3PY -0.00042 0.00237 -0.00174 -0.00249 0.00598 9 3PZ -0.00005 0.00117 -0.00093 -0.00012 -0.00137 10 4XX 0.00008 -0.00035 0.00012 -0.00005 -0.00032 11 4YY 0.00010 -0.00021 0.00010 -0.00006 -0.00028 12 4ZZ 0.00003 -0.00026 0.00012 0.00001 -0.00032 13 4XY -0.00003 -0.00010 0.00005 0.00004 0.00010 14 4XZ -0.00003 -0.00015 0.00005 0.00000 -0.00016 15 4YZ 0.00000 -0.00006 0.00002 -0.00002 0.00011 16 2 C 1S -0.00004 -0.00032 -0.00019 0.02559 0.99293 17 2S 0.00015 -0.00011 -0.00014 0.00039 0.05098 18 2PX 0.00003 -0.00006 0.00003 0.00004 -0.00001 19 2PY -0.00014 0.00001 -0.00004 -0.00002 0.00020 20 2PZ 0.00004 -0.00007 0.00001 -0.00004 0.00045 21 3S -0.00213 -0.00086 0.00190 0.01154 -0.02804 22 3PX 0.00060 -0.00028 0.00033 0.00123 -0.00288 23 3PY -0.00075 -0.00073 0.00107 0.00445 -0.00251 24 3PZ -0.00092 -0.00001 0.00027 0.00231 -0.00444 25 4XX -0.00001 0.00000 -0.00004 -0.00040 -0.00878 26 4YY -0.00002 0.00001 -0.00002 -0.00070 -0.00862 27 4ZZ -0.00007 -0.00003 -0.00006 -0.00049 -0.00854 28 4XY 0.00000 -0.00003 0.00001 0.00001 -0.00003 29 4XZ -0.00003 0.00002 0.00001 0.00006 0.00014 30 4YZ -0.00001 0.00000 -0.00001 0.00011 0.00005 31 3 C 1S 0.00333 -0.00064 -0.00070 0.99302 -0.02610 32 2S -0.00072 -0.00019 -0.00002 0.05145 -0.00227 33 2PX -0.00026 -0.00002 -0.00007 0.00000 -0.00005 34 2PY -0.00001 0.00003 -0.00003 -0.00015 0.00006 35 2PZ 0.00009 -0.00003 -0.00006 0.00044 -0.00002 36 3S 0.00756 0.00115 -0.00174 -0.03064 0.01242 37 3PX -0.00245 0.00014 -0.00055 -0.00243 0.00197 38 3PY -0.00061 -0.00051 0.00115 0.00241 -0.00373 39 3PZ 0.00247 0.00021 -0.00007 -0.00477 0.00207 40 4XX -0.00014 -0.00002 0.00001 -0.00876 0.00008 41 4YY -0.00029 0.00000 0.00002 -0.00853 -0.00026 42 4ZZ -0.00026 -0.00006 0.00001 -0.00840 -0.00003 43 4XY 0.00005 0.00001 0.00003 0.00002 0.00003 44 4XZ -0.00014 0.00002 0.00000 0.00014 0.00004 45 4YZ -0.00008 0.00001 0.00000 -0.00006 -0.00010 46 4 C 1S -0.00001 -0.00067 -0.00228 -0.00197 0.00007 47 2S -0.00019 -0.00012 -0.00051 -0.00076 0.00015 48 2PX 0.00017 -0.00010 -0.00017 0.00004 0.00007 49 2PY 0.00011 0.00003 0.00013 0.00001 0.00001 50 2PZ 0.00003 -0.00002 -0.00009 0.00012 0.00003 51 3S 0.00141 -0.00061 0.00686 0.00758 -0.00392 52 3PX 0.00041 0.00001 0.00216 -0.00489 0.00137 53 3PY 0.00063 0.00003 -0.00283 -0.00636 0.00184 54 3PZ -0.00015 -0.00012 0.00139 -0.00142 0.00034 55 4XX -0.00014 -0.00009 -0.00037 -0.00026 -0.00004 56 4YY -0.00012 -0.00003 -0.00023 -0.00026 -0.00006 57 4ZZ -0.00010 -0.00004 -0.00027 -0.00030 0.00001 58 4XY -0.00005 0.00001 0.00011 -0.00009 -0.00004 59 4XZ -0.00001 -0.00003 -0.00015 -0.00013 -0.00001 60 4YZ 0.00004 0.00001 0.00006 -0.00013 0.00003 61 5 C 1S 0.00030 0.28094 0.95223 0.00086 0.00018 62 2S 0.00013 0.01348 0.04811 0.00006 -0.00021 63 2PX -0.00006 -0.00006 -0.00026 0.00013 0.00005 64 2PY 0.00000 0.00032 -0.00031 -0.00005 0.00002 65 2PZ -0.00001 0.00003 -0.00013 0.00008 0.00000 66 3S -0.00086 0.00221 -0.01978 -0.00350 0.00399 67 3PX 0.00047 -0.00084 0.00353 0.00131 -0.00111 68 3PY -0.00008 -0.00206 0.00243 0.00352 -0.00222 69 3PZ 0.00030 -0.00071 0.00232 0.00054 -0.00045 70 4XX 0.00003 -0.00286 -0.00899 -0.00005 -0.00004 71 4YY 0.00003 -0.00292 -0.00862 0.00001 0.00001 72 4ZZ 0.00007 -0.00285 -0.00905 -0.00005 -0.00009 73 4XY -0.00001 0.00003 0.00000 -0.00002 -0.00002 74 4XZ -0.00001 0.00001 0.00008 0.00000 0.00002 75 4YZ 0.00002 0.00003 -0.00001 -0.00007 -0.00001 76 6 C 1S 0.00003 0.95208 -0.28145 0.00034 0.00024 77 2S -0.00005 0.04766 -0.01481 -0.00023 0.00001 78 2PX -0.00002 -0.00020 0.00008 0.00005 0.00012 79 2PY 0.00002 0.00011 -0.00044 -0.00002 0.00005 80 2PZ 0.00001 -0.00009 0.00009 -0.00002 0.00008 81 3S 0.00049 -0.01519 0.01267 0.00486 -0.00339 82 3PX -0.00034 0.00236 -0.00269 -0.00139 0.00123 83 3PY 0.00015 -0.00078 0.00304 0.00220 -0.00309 84 3PZ -0.00027 0.00158 -0.00188 -0.00062 0.00044 85 4XX 0.00001 -0.00910 0.00248 -0.00004 -0.00003 86 4YY -0.00001 -0.00881 0.00224 0.00002 0.00002 87 4ZZ 0.00000 -0.00916 0.00253 -0.00009 -0.00004 88 4XY -0.00002 -0.00003 -0.00002 0.00003 0.00001 89 4XZ 0.00001 0.00006 -0.00003 0.00003 0.00001 90 4YZ -0.00002 -0.00001 -0.00003 0.00002 0.00006 91 7 H 1S 0.00010 0.00000 0.00000 -0.00018 -0.00008 92 2S -0.00035 0.00002 0.00007 0.00063 0.00169 93 8 H 1S -0.00023 0.00000 0.00002 0.00006 -0.00022 94 2S -0.00006 0.00006 0.00001 0.00191 0.00033 95 9 H 1S 0.00000 -0.00010 -0.00041 -0.00018 0.00005 96 2S -0.00013 0.00091 0.00090 -0.00065 0.00053 97 10 H 1S 0.00002 -0.00040 0.00014 0.00004 -0.00015 98 2S 0.00011 0.00130 0.00028 0.00056 -0.00052 99 11 O 1S 0.00007 -0.00003 0.00000 -0.00015 -0.00003 100 2S 0.00031 -0.00014 -0.00004 -0.00071 -0.00012 101 2PX -0.00002 0.00000 0.00002 -0.00002 0.00003 102 2PY -0.00005 0.00001 -0.00002 0.00005 0.00001 103 2PZ -0.00001 -0.00002 0.00002 0.00000 0.00000 104 3S -0.00170 0.00064 0.00016 0.00428 0.00035 105 3PX 0.00010 0.00005 -0.00034 0.00054 -0.00032 106 3PY 0.00049 -0.00024 0.00013 -0.00101 -0.00032 107 3PZ -0.00001 0.00013 -0.00019 0.00034 -0.00006 108 4XX 0.00018 -0.00009 0.00004 -0.00040 -0.00010 109 4YY 0.00019 -0.00004 0.00002 -0.00029 -0.00001 110 4ZZ 0.00023 -0.00009 -0.00002 -0.00050 -0.00011 111 4XY -0.00003 -0.00002 0.00004 -0.00006 0.00005 112 4XZ 0.00001 0.00002 0.00004 0.00005 0.00001 113 4YZ 0.00000 -0.00004 0.00000 -0.00007 0.00001 114 12 O 1S 0.00002 -0.00002 -0.00002 -0.00001 -0.00013 115 2S 0.00009 -0.00012 -0.00006 -0.00003 -0.00060 116 2PX 0.00000 0.00002 -0.00001 0.00003 -0.00002 117 2PY 0.00000 0.00001 -0.00002 -0.00001 -0.00003 118 2PZ -0.00001 0.00001 -0.00003 0.00000 -0.00001 119 3S -0.00055 0.00047 0.00024 -0.00035 0.00370 120 3PX 0.00004 -0.00027 0.00022 -0.00019 0.00046 121 3PY -0.00017 0.00001 0.00023 0.00015 0.00083 122 3PZ 0.00002 -0.00009 0.00022 -0.00004 0.00039 123 4XX 0.00007 -0.00001 -0.00008 -0.00004 -0.00035 124 4YY 0.00002 -0.00001 -0.00003 0.00004 -0.00023 125 4ZZ 0.00006 -0.00007 -0.00004 -0.00007 -0.00041 126 4XY 0.00000 -0.00002 0.00003 -0.00004 0.00005 127 4XZ 0.00000 0.00005 -0.00001 0.00002 0.00004 128 4YZ 0.00000 0.00002 0.00003 0.00000 0.00008 129 13 C 1S 0.00572 0.00010 0.00008 -0.00050 -0.00066 130 2S 0.00017 0.00009 0.00006 -0.00051 -0.00034 131 2PX 0.00002 0.00004 0.00003 -0.00010 -0.00008 132 2PY 0.00026 0.00002 -0.00003 -0.00017 0.00022 133 2PZ -0.00013 0.00007 0.00004 0.00020 0.00017 134 3S 0.00521 -0.00069 -0.00048 0.00158 0.00036 135 3PX -0.00010 -0.00062 -0.00040 0.00079 0.00078 136 3PY 0.00218 -0.00014 0.00022 -0.00082 0.00055 137 3PZ -0.00165 -0.00074 -0.00040 -0.00105 -0.00056 138 4XX -0.00010 0.00001 0.00001 -0.00011 -0.00010 139 4YY -0.00032 0.00008 0.00005 -0.00014 -0.00008 140 4ZZ -0.00022 0.00008 0.00006 -0.00007 -0.00006 141 4XY 0.00002 0.00000 0.00000 0.00002 -0.00002 142 4XZ -0.00008 0.00003 0.00001 -0.00008 -0.00005 143 4YZ 0.00006 0.00001 -0.00002 0.00004 -0.00004 144 14 H 1S -0.00021 -0.00020 -0.00010 -0.00013 -0.00008 145 2S -0.00014 0.00150 0.00090 -0.00043 -0.00038 146 15 H 1S -0.00020 0.00005 0.00002 0.00001 0.00003 147 2S -0.00004 0.00015 0.00005 0.00072 0.00057 148 16 C 1S 0.99331 -0.00011 -0.00022 -0.00374 0.00020 149 2S 0.05105 0.00004 0.00009 -0.00106 0.00035 150 2PX 0.00011 -0.00001 0.00001 0.00025 -0.00012 151 2PY -0.00072 -0.00002 0.00000 0.00014 0.00002 152 2PZ -0.00017 0.00000 -0.00001 -0.00018 0.00012 153 3S -0.02630 -0.00030 -0.00066 0.00649 -0.00280 154 3PX 0.00015 -0.00002 -0.00008 0.00176 -0.00037 155 3PY 0.00657 0.00033 -0.00002 -0.00201 0.00165 156 3PZ 0.00173 0.00002 -0.00008 -0.00167 -0.00007 157 4XX -0.00866 -0.00001 0.00004 -0.00004 -0.00009 158 4YY -0.00828 0.00001 0.00004 -0.00021 -0.00005 159 4ZZ -0.00856 0.00002 0.00004 -0.00024 0.00005 160 4XY 0.00005 0.00001 -0.00001 -0.00005 0.00002 161 4XZ 0.00016 0.00001 0.00000 -0.00008 0.00000 162 4YZ 0.00007 0.00002 0.00003 0.00004 0.00001 163 17 H 1S -0.00025 -0.00003 0.00003 -0.00015 -0.00001 164 2S 0.00101 -0.00007 0.00016 0.00033 -0.00028 165 18 C 1S 0.00742 0.00003 0.00003 -0.00034 -0.00027 166 2S 0.00006 0.00003 0.00002 -0.00017 -0.00006 167 2PX 0.00005 0.00001 0.00002 -0.00015 -0.00003 168 2PY -0.00006 0.00000 0.00000 0.00001 0.00003 169 2PZ -0.00007 0.00002 0.00000 -0.00009 0.00003 170 3S 0.00905 -0.00001 -0.00005 -0.00104 0.00150 171 3PX 0.00408 0.00001 -0.00002 -0.00063 0.00073 172 3PY -0.00070 -0.00002 0.00002 0.00015 -0.00072 173 3PZ 0.00254 -0.00007 0.00003 -0.00015 0.00039 174 4XX -0.00023 0.00002 0.00001 -0.00010 -0.00002 175 4YY -0.00018 0.00001 0.00002 -0.00012 0.00000 176 4ZZ -0.00026 0.00000 0.00001 -0.00010 -0.00003 177 4XY -0.00014 -0.00001 0.00000 -0.00002 0.00003 178 4XZ -0.00011 0.00000 0.00000 -0.00007 -0.00001 179 4YZ -0.00013 0.00000 0.00000 0.00006 0.00002 180 19 H 1S -0.00005 0.00000 0.00001 0.00006 0.00006 181 2S 0.00087 -0.00001 0.00000 -0.00024 0.00026 182 20 C 1S 0.00087 -0.00009 0.00001 0.00001 -0.00050 183 2S -0.00087 0.00008 -0.00001 0.00050 -0.00125 184 2PX -0.00010 0.00001 0.00000 -0.00005 0.00008 185 2PY -0.00014 0.00000 0.00002 0.00000 -0.00017 186 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00007 187 3S 0.00455 -0.00058 0.00011 -0.00324 0.00611 188 3PX -0.00050 -0.00008 0.00003 -0.00059 0.00105 189 3PY 0.00306 -0.00021 -0.00020 -0.00184 0.00215 190 3PZ -0.00139 -0.00001 0.00012 0.00021 -0.00178 191 4XX -0.00025 0.00002 -0.00002 0.00000 -0.00005 192 4YY 0.00008 0.00002 -0.00001 -0.00001 -0.00032 193 4ZZ -0.00022 0.00005 0.00000 0.00011 -0.00020 194 4XY 0.00003 0.00000 -0.00001 -0.00007 0.00008 195 4XZ 0.00004 0.00000 0.00002 0.00001 -0.00023 196 4YZ -0.00015 -0.00003 0.00000 0.00003 -0.00007 197 21 H 1S 0.00001 0.00000 -0.00003 0.00002 -0.00010 198 2S 0.00120 0.00003 -0.00013 -0.00035 0.00034 199 22 C 1S 0.00015 0.00004 0.00001 -0.00009 -0.00036 200 2S -0.00004 0.00003 0.00001 0.00002 -0.00004 201 2PX -0.00002 0.00001 0.00000 0.00000 -0.00013 202 2PY -0.00005 0.00000 0.00000 -0.00004 -0.00002 203 2PZ 0.00002 0.00001 0.00002 0.00005 -0.00006 204 3S -0.00431 -0.00004 0.00003 0.00084 -0.00231 205 3PX -0.00191 0.00001 0.00001 0.00056 -0.00114 206 3PY -0.00120 0.00002 0.00000 0.00046 -0.00053 207 3PZ -0.00126 -0.00001 -0.00008 0.00017 -0.00041 208 4XX 0.00007 0.00002 0.00001 -0.00001 -0.00008 209 4YY 0.00008 0.00002 0.00000 0.00001 -0.00009 210 4ZZ -0.00002 0.00001 0.00000 -0.00001 -0.00003 211 4XY 0.00008 0.00001 0.00001 -0.00003 -0.00001 212 4XZ 0.00002 -0.00001 0.00000 -0.00001 -0.00005 213 4YZ -0.00002 0.00000 0.00000 -0.00001 -0.00006 214 23 H 1S -0.00011 0.00001 -0.00001 0.00006 0.00005 215 2S -0.00048 0.00001 -0.00002 0.00017 -0.00037 11 12 13 14 15 O O O O O Eigenvalues -- -10.20494 -10.20356 -10.20278 -1.04309 -1.03098 1 1 C 1S 0.00002 -0.00002 0.00002 -0.01084 -0.12132 2 2S 0.00013 -0.00026 0.00018 0.02211 0.23297 3 2PX 0.00001 -0.00004 0.00000 0.00187 0.02526 4 2PY 0.00000 -0.00001 -0.00001 -0.00862 -0.16943 5 2PZ -0.00002 0.00001 0.00002 -0.00100 -0.01660 6 3S -0.00121 0.00217 -0.00255 0.01323 0.07912 7 3PX 0.00076 -0.00110 0.00140 -0.00149 -0.01086 8 3PY -0.00035 0.00141 -0.00093 -0.00500 0.07019 9 3PZ 0.00025 -0.00064 0.00060 -0.00120 0.00603 10 4XX -0.00001 0.00000 0.00000 -0.00108 -0.01793 11 4YY -0.00005 -0.00002 -0.00001 0.00255 0.01911 12 4ZZ 0.00006 -0.00006 0.00005 -0.00128 -0.01916 13 4XY 0.00003 -0.00005 0.00004 -0.00053 -0.00614 14 4XZ 0.00002 0.00006 -0.00003 0.00017 0.00011 15 4YZ -0.00001 -0.00002 0.00000 0.00048 0.00477 16 2 C 1S 0.00054 0.00040 0.00002 -0.00534 -0.02028 17 2S -0.00025 -0.00004 -0.00006 0.01154 0.04033 18 2PX -0.00004 0.00027 -0.00016 0.00396 0.02086 19 2PY -0.00010 -0.00004 -0.00004 0.00443 -0.01884 20 2PZ -0.00017 -0.00001 -0.00002 0.00172 0.00781 21 3S 0.00118 -0.00121 0.00090 0.01632 -0.01672 22 3PX 0.00074 -0.00214 0.00261 -0.00448 -0.00662 23 3PY 0.00007 0.00070 -0.00112 0.00756 -0.02394 24 3PZ 0.00093 -0.00060 0.00119 -0.00093 -0.01150 25 4XX -0.00013 -0.00012 0.00005 -0.00002 0.00285 26 4YY -0.00009 -0.00008 0.00001 0.00128 0.00212 27 4ZZ -0.00007 -0.00010 -0.00001 0.00018 -0.00030 28 4XY -0.00009 0.00008 0.00004 -0.00036 -0.00507 29 4XZ -0.00001 -0.00009 0.00001 0.00021 0.00234 30 4YZ -0.00001 0.00007 -0.00004 0.00015 -0.00160 31 3 C 1S 0.00029 0.00018 0.00014 -0.02009 -0.00259 32 2S -0.00036 -0.00010 -0.00008 0.03977 0.00470 33 2PX -0.00001 0.00014 0.00027 0.01903 0.00129 34 2PY 0.00008 0.00005 0.00004 0.01748 -0.00722 35 2PZ -0.00018 -0.00001 0.00004 0.00766 0.00022 36 3S 0.00137 -0.00043 -0.00096 -0.01230 0.02554 37 3PX 0.00021 -0.00080 -0.00353 -0.00612 -0.00015 38 3PY 0.00007 -0.00027 -0.00168 0.01977 -0.01240 39 3PZ 0.00104 0.00003 -0.00132 -0.00809 0.00308 40 4XX -0.00015 -0.00004 -0.00011 0.00270 -0.00045 41 4YY -0.00012 -0.00008 -0.00008 0.00246 0.00075 42 4ZZ -0.00006 -0.00010 -0.00007 0.00003 -0.00002 43 4XY 0.00010 -0.00008 -0.00002 0.00487 -0.00068 44 4XZ -0.00004 -0.00007 -0.00008 0.00206 -0.00016 45 4YZ -0.00002 -0.00004 -0.00005 0.00163 -0.00036 46 4 C 1S 0.00002 -0.00002 -0.00003 -0.12101 0.00842 47 2S 0.00010 -0.00016 -0.00031 0.23283 -0.01461 48 2PX 0.00001 -0.00001 0.00003 0.01503 -0.00109 49 2PY 0.00002 0.00003 0.00000 0.17288 -0.01938 50 2PZ -0.00003 0.00001 0.00000 -0.01284 0.00139 51 3S -0.00068 0.00088 0.00348 0.07539 -0.00295 52 3PX 0.00098 -0.00046 -0.00219 -0.00824 0.00087 53 3PY -0.00006 -0.00080 -0.00110 -0.06632 0.01820 54 3PZ 0.00033 -0.00031 -0.00102 0.00328 -0.00163 55 4XX -0.00003 -0.00002 0.00000 -0.01836 0.00185 56 4YY -0.00005 -0.00004 0.00001 0.02018 -0.00065 57 4ZZ 0.00006 -0.00005 -0.00010 -0.01924 0.00181 58 4XY -0.00003 0.00002 0.00006 0.00366 -0.00033 59 4XZ 0.00004 0.00004 0.00006 0.00035 0.00014 60 4YZ 0.00001 0.00001 0.00001 -0.00384 0.00025 61 5 C 1S -0.00004 -0.00003 -0.00001 -0.02212 -0.00362 62 2S 0.00015 0.00003 0.00006 0.04302 0.00782 63 2PX -0.00003 0.00000 0.00000 -0.01792 -0.00122 64 2PY -0.00002 -0.00006 -0.00002 0.01941 -0.00938 65 2PZ 0.00001 0.00001 0.00001 -0.01321 -0.00106 66 3S -0.00097 0.00028 -0.00102 -0.00547 0.03415 67 3PX 0.00036 0.00017 0.00032 0.01136 -0.00170 68 3PY -0.00008 0.00008 0.00144 0.02934 -0.01397 69 3PZ 0.00016 0.00008 0.00009 0.00539 0.00064 70 4XX 0.00004 0.00001 0.00000 0.00162 -0.00025 71 4YY 0.00002 0.00003 0.00000 0.00290 0.00041 72 4ZZ 0.00007 0.00002 0.00002 -0.00012 -0.00023 73 4XY 0.00000 0.00000 -0.00001 -0.00412 0.00081 74 4XZ -0.00001 -0.00001 0.00000 0.00316 -0.00024 75 4YZ 0.00001 0.00000 -0.00001 -0.00299 0.00050 76 6 C 1S -0.00003 -0.00002 -0.00001 -0.00658 -0.02248 77 2S 0.00009 0.00006 -0.00006 0.01391 0.04366 78 2PX -0.00003 0.00000 -0.00001 -0.00407 -0.01691 79 2PY 0.00002 0.00006 0.00000 0.00557 -0.02131 80 2PZ 0.00001 0.00001 -0.00001 -0.00306 -0.01391 81 3S -0.00023 -0.00037 0.00136 0.02993 -0.01192 82 3PX 0.00002 0.00035 -0.00031 0.00194 0.01339 83 3PY 0.00018 -0.00062 0.00116 0.00765 -0.03112 84 3PZ -0.00007 0.00020 -0.00010 0.00222 0.00513 85 4XX 0.00004 0.00001 0.00000 0.00001 0.00125 86 4YY 0.00003 0.00002 0.00002 0.00081 0.00295 87 4ZZ 0.00006 0.00002 -0.00001 -0.00013 0.00004 88 4XY 0.00000 0.00000 0.00000 -0.00014 0.00398 89 4XZ 0.00000 -0.00002 0.00001 0.00022 0.00322 90 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00327 91 7 H 1S 0.00006 -0.00022 0.00024 0.00125 0.00824 92 2S 0.00053 -0.00004 0.00016 -0.00104 -0.00360 93 8 H 1S 0.00000 -0.00005 -0.00027 0.00866 0.00015 94 2S 0.00055 0.00000 -0.00023 -0.00131 0.00044 95 9 H 1S 0.00002 -0.00003 -0.00006 0.00797 0.00021 96 2S -0.00005 -0.00008 -0.00027 -0.00739 -0.00120 97 10 H 1S 0.00003 -0.00005 0.00003 0.00125 0.00848 98 2S 0.00004 -0.00019 0.00020 -0.00319 -0.00709 99 11 O 1S -0.00001 -0.00002 0.00000 -0.19195 0.01733 100 2S -0.00003 -0.00007 0.00000 0.41156 -0.03493 101 2PX 0.00001 -0.00001 -0.00001 -0.01281 0.00112 102 2PY -0.00001 0.00000 0.00000 -0.15839 0.01365 103 2PZ 0.00002 -0.00001 -0.00002 0.01377 -0.00117 104 3S 0.00027 0.00050 -0.00004 0.42479 -0.04984 105 3PX -0.00019 0.00007 0.00028 -0.00503 0.00094 106 3PY -0.00009 -0.00009 0.00014 -0.06496 0.00886 107 3PZ -0.00008 0.00010 0.00016 0.00614 -0.00081 108 4XX -0.00002 -0.00005 0.00000 -0.01178 0.00193 109 4YY 0.00000 -0.00004 -0.00004 0.00891 -0.00035 110 4ZZ -0.00001 -0.00004 -0.00001 -0.00958 0.00168 111 4XY 0.00003 -0.00001 -0.00004 0.00171 -0.00023 112 4XZ 0.00000 0.00000 0.00001 -0.00242 0.00028 113 4YZ 0.00002 -0.00002 -0.00002 -0.00174 0.00019 114 12 O 1S 0.00000 -0.00003 0.00001 -0.01364 -0.19180 115 2S -0.00002 -0.00011 0.00002 0.03132 0.41044 116 2PX 0.00001 -0.00001 0.00001 -0.00159 -0.02112 117 2PY 0.00001 0.00000 0.00000 0.01166 0.15614 118 2PZ 0.00001 -0.00002 0.00000 0.00129 0.01705 119 3S 0.00012 0.00073 -0.00014 0.01980 0.42919 120 3PX -0.00016 0.00011 -0.00015 0.00030 -0.00876 121 3PY 0.00008 0.00011 0.00005 0.00170 0.06542 122 3PZ -0.00006 0.00016 -0.00007 0.00020 0.00760 123 4XX -0.00001 -0.00007 0.00001 -0.00001 -0.01176 124 4YY 0.00001 -0.00007 0.00004 0.00099 0.00853 125 4ZZ -0.00002 -0.00006 0.00002 0.00008 -0.00991 126 4XY -0.00003 0.00001 -0.00002 -0.00007 -0.00293 127 4XZ 0.00000 0.00000 -0.00001 -0.00010 -0.00255 128 4YZ -0.00001 0.00002 -0.00001 0.00010 0.00209 129 13 C 1S 0.99304 0.00319 0.00031 -0.00173 -0.00122 130 2S 0.05057 -0.00024 -0.00008 0.00412 0.00270 131 2PX -0.00011 0.00012 0.00002 0.00099 0.00074 132 2PY -0.00004 0.00002 -0.00013 0.00099 -0.00088 133 2PZ -0.00037 -0.00001 0.00000 -0.00147 -0.00095 134 3S -0.02013 0.00148 0.00057 -0.00651 -0.00363 135 3PX 0.00053 -0.00125 -0.00029 -0.00167 -0.00120 136 3PY 0.00024 0.00001 -0.00032 -0.00189 0.00251 137 3PZ 0.00223 -0.00098 -0.00031 0.00337 0.00251 138 4XX -0.00872 -0.00002 0.00000 0.00021 0.00014 139 4YY -0.00899 -0.00008 -0.00002 0.00007 0.00002 140 4ZZ -0.00886 0.00005 0.00003 0.00014 0.00003 141 4XY -0.00001 0.00001 0.00001 -0.00007 -0.00001 142 4XZ -0.00001 0.00011 0.00003 -0.00012 -0.00015 143 4YZ 0.00003 0.00002 -0.00001 -0.00001 -0.00004 144 14 H 1S -0.00002 0.00001 0.00000 0.00189 0.00145 145 2S 0.00284 0.00079 0.00015 0.00024 -0.00014 146 15 H 1S 0.00007 -0.00024 -0.00005 0.00048 0.00022 147 2S 0.00258 -0.00002 0.00001 -0.00072 -0.00098 148 16 C 1S -0.00585 -0.00436 -0.00624 -0.00478 -0.00085 149 2S -0.00023 -0.00013 -0.00026 0.00694 0.00121 150 2PX -0.00003 0.00009 0.00005 0.00382 -0.00020 151 2PY -0.00011 -0.00003 0.00005 0.00018 -0.00067 152 2PZ -0.00002 0.00001 -0.00005 -0.00168 0.00010 153 3S 0.00367 0.00010 0.00433 0.00905 0.00252 154 3PX 0.00060 -0.00059 -0.00191 0.00660 -0.00105 155 3PY -0.00047 0.00053 -0.00098 -0.00588 -0.00214 156 3PZ 0.00212 -0.00049 -0.00023 0.00156 -0.00008 157 4XX -0.00009 -0.00006 -0.00016 0.00042 -0.00015 158 4YY -0.00013 0.00011 -0.00005 -0.00006 -0.00006 159 4ZZ -0.00017 0.00001 -0.00009 -0.00034 -0.00024 160 4XY -0.00001 -0.00002 -0.00006 -0.00013 0.00000 161 4XZ -0.00002 -0.00004 -0.00011 -0.00063 0.00017 162 4YZ 0.00015 0.00004 -0.00008 0.00001 -0.00012 163 17 H 1S -0.00023 -0.00008 -0.00005 0.00266 0.00033 164 2S -0.00049 -0.00004 -0.00010 0.00604 -0.00003 165 18 C 1S -0.00218 0.55602 0.82257 -0.00122 -0.00046 166 2S -0.00045 0.02749 0.04178 0.00212 0.00176 167 2PX -0.00003 0.00028 0.00041 0.00135 0.00056 168 2PY 0.00004 0.00014 -0.00027 -0.00015 -0.00057 169 2PZ -0.00004 0.00001 0.00010 0.00031 0.00030 170 3S 0.00098 -0.00354 -0.01989 0.00610 -0.00310 171 3PX 0.00072 -0.00063 -0.00336 0.00081 -0.00219 172 3PY -0.00038 -0.00098 0.00432 -0.00052 0.00198 173 3PZ 0.00058 -0.00007 -0.00218 0.00198 -0.00171 174 4XX 0.00000 -0.00532 -0.00757 0.00002 0.00002 175 4YY -0.00001 -0.00535 -0.00727 0.00019 0.00005 176 4ZZ 0.00005 -0.00530 -0.00752 -0.00002 0.00015 177 4XY 0.00002 -0.00009 -0.00002 0.00014 -0.00002 178 4XZ 0.00013 0.00005 0.00013 0.00020 0.00000 179 4YZ -0.00008 -0.00005 -0.00014 0.00006 0.00003 180 19 H 1S 0.00001 -0.00033 -0.00041 0.00030 -0.00001 181 2S 0.00047 0.00098 0.00057 0.00041 -0.00125 182 20 C 1S -0.00490 -0.00570 0.00374 -0.00127 -0.00274 183 2S -0.00027 -0.00025 0.00026 0.00171 0.00353 184 2PX -0.00001 0.00013 0.00000 0.00004 0.00169 185 2PY 0.00005 -0.00001 0.00008 0.00068 0.00003 186 2PZ -0.00005 0.00000 0.00002 -0.00019 -0.00079 187 3S 0.00444 0.00200 -0.00483 0.00564 0.00743 188 3PX 0.00080 -0.00109 0.00131 0.00013 0.00379 189 3PY 0.00130 -0.00015 -0.00153 0.00429 0.00573 190 3PZ 0.00167 -0.00064 0.00062 -0.00063 -0.00108 191 4XX -0.00009 -0.00012 0.00018 -0.00008 0.00009 192 4YY -0.00021 0.00005 0.00013 0.00001 -0.00011 193 4ZZ -0.00015 -0.00003 0.00012 -0.00030 -0.00029 194 4XY -0.00004 0.00004 -0.00003 0.00005 0.00017 195 4XZ -0.00003 -0.00012 0.00011 0.00014 -0.00026 196 4YZ -0.00015 -0.00002 -0.00011 0.00006 -0.00005 197 21 H 1S -0.00019 -0.00009 0.00000 0.00059 0.00108 198 2S -0.00032 -0.00007 -0.00010 0.00125 0.00569 199 22 C 1S -0.00259 0.82228 -0.55642 -0.00061 -0.00085 200 2S -0.00045 0.04103 -0.02855 0.00225 0.00177 201 2PX -0.00005 0.00040 -0.00029 0.00083 0.00096 202 2PY -0.00004 -0.00005 -0.00032 0.00068 0.00018 203 2PZ -0.00003 0.00008 -0.00005 0.00026 0.00014 204 3S 0.00036 -0.01023 0.01732 -0.00497 0.00185 205 3PX 0.00049 -0.00167 0.00330 -0.00370 -0.00079 206 3PY 0.00010 -0.00056 0.00469 -0.00370 0.00025 207 3PZ 0.00038 -0.00075 0.00128 -0.00187 0.00079 208 4XX -0.00001 -0.00775 0.00504 0.00004 -0.00003 209 4YY 0.00001 -0.00768 0.00475 0.00006 0.00015 210 4ZZ 0.00003 -0.00777 0.00503 0.00019 0.00007 211 4XY 0.00001 0.00011 0.00000 -0.00001 -0.00004 212 4XZ 0.00012 0.00010 -0.00011 0.00000 0.00011 213 4YZ 0.00007 0.00007 -0.00004 -0.00001 -0.00007 214 23 H 1S 0.00000 -0.00046 0.00027 -0.00006 0.00020 215 2S 0.00035 0.00116 -0.00004 -0.00198 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.88764 -0.83251 -0.76779 -0.72551 -0.72393 1 1 C 1S -0.01008 -0.04600 -0.00933 0.01783 -0.04647 2 2S 0.02018 0.09062 0.02046 -0.03715 0.09838 3 2PX -0.01495 0.00681 -0.08207 0.02522 -0.05564 4 2PY 0.03676 0.12020 0.01355 -0.03183 0.08107 5 2PZ 0.00059 0.02184 -0.04722 0.01589 -0.01052 6 3S 0.01074 0.05881 0.00942 -0.02805 0.06687 7 3PX -0.00239 -0.00025 -0.00407 0.00468 -0.00208 8 3PY 0.00187 0.03042 -0.00330 -0.00919 -0.00060 9 3PZ 0.00034 0.00376 -0.00414 0.00433 -0.00064 10 4XX 0.00258 0.00438 0.00091 -0.00116 0.00427 11 4YY -0.00190 -0.00537 -0.00109 0.00234 -0.00712 12 4ZZ 0.00023 -0.00050 -0.00075 0.00058 -0.00081 13 4XY -0.00058 0.00358 -0.00739 0.00130 -0.00145 14 4XZ 0.00154 0.00644 0.00034 -0.00233 0.00420 15 4YZ -0.00047 0.00114 -0.00451 0.00143 -0.00158 16 2 C 1S -0.04452 -0.05905 -0.10249 0.04580 -0.07752 17 2S 0.08391 0.11066 0.19706 -0.09008 0.14630 18 2PX -0.00775 0.03856 0.01302 -0.01346 0.02406 19 2PY 0.02422 0.02788 0.05633 -0.00250 -0.04815 20 2PZ 0.01249 0.01080 -0.01069 0.01818 0.01401 21 3S 0.05782 0.08220 0.16741 -0.07939 0.16880 22 3PX 0.00016 0.00509 0.00381 0.00103 0.00422 23 3PY 0.00575 0.00506 0.00548 -0.00362 0.00506 24 3PZ 0.00189 0.00394 -0.00003 0.00719 0.01399 25 4XX -0.00115 -0.00144 -0.00679 0.00053 0.00020 26 4YY 0.00138 0.00083 0.00552 -0.00041 -0.00647 27 4ZZ -0.00153 -0.00350 -0.00461 0.00267 -0.00076 28 4XY -0.00052 0.00031 -0.00083 0.00008 -0.00085 29 4XZ 0.00040 0.00414 0.00349 -0.00340 0.00329 30 4YZ 0.00129 0.00100 0.00231 -0.00054 0.00079 31 3 C 1S -0.05377 -0.05967 -0.12280 0.02089 0.04104 32 2S 0.10031 0.11176 0.23493 -0.04380 -0.07533 33 2PX -0.01371 0.04072 0.01491 -0.01006 0.01152 34 2PY -0.01832 -0.02503 -0.03677 0.02655 -0.07166 35 2PZ 0.01748 0.00850 -0.00711 0.03143 -0.01819 36 3S 0.07026 0.08721 0.21475 -0.02326 -0.10287 37 3PX 0.00241 0.00315 0.00233 0.00041 0.00299 38 3PY -0.00145 -0.00629 -0.00677 0.00180 -0.00211 39 3PZ 0.00529 0.00502 0.00411 0.01481 -0.01050 40 4XX -0.00009 -0.00134 -0.00600 0.00115 -0.00397 41 4YY -0.00009 0.00066 0.00281 -0.00337 0.00794 42 4ZZ -0.00056 -0.00279 -0.00269 0.00280 -0.00187 43 4XY -0.00032 -0.00062 -0.00042 0.00048 -0.00025 44 4XZ -0.00129 0.00348 0.00176 -0.00270 0.00051 45 4YZ -0.00065 -0.00060 -0.00149 0.00057 -0.00076 46 4 C 1S -0.01159 -0.04850 -0.01544 -0.00070 0.03372 47 2S 0.02314 0.09506 0.03275 0.00183 -0.07121 48 2PX -0.01747 0.01417 -0.09797 0.00846 0.01978 49 2PY -0.04182 -0.12162 -0.02913 -0.00057 0.05953 50 2PZ -0.00019 0.02148 -0.05015 0.01670 -0.00669 51 3S 0.01221 0.06667 0.02076 0.00035 -0.05208 52 3PX -0.00005 -0.00104 -0.00778 0.00366 0.00153 53 3PY -0.00151 -0.03307 0.00511 0.00870 -0.00164 54 3PZ 0.00151 0.00269 -0.00628 0.00524 -0.00122 55 4XX 0.00314 0.00494 0.00216 0.00069 -0.00441 56 4YY -0.00243 -0.00591 -0.00224 -0.00083 0.00628 57 4ZZ 0.00026 -0.00079 -0.00063 0.00022 0.00041 58 4XY 0.00097 -0.00318 0.00797 -0.00125 0.00077 59 4XZ 0.00177 0.00651 0.00103 -0.00068 -0.00349 60 4YZ 0.00057 -0.00121 0.00473 -0.00110 0.00004 61 5 C 1S -0.01628 -0.12097 0.09033 -0.01537 0.03403 62 2S 0.03015 0.23387 -0.17782 0.02925 -0.06691 63 2PX -0.00869 -0.02958 -0.01966 0.00182 0.01104 64 2PY -0.00980 -0.07007 0.05791 -0.00092 -0.01533 65 2PZ -0.00445 -0.01977 -0.00960 0.00451 0.00607 66 3S 0.02101 0.15871 -0.13760 0.03167 -0.07685 67 3PX -0.00278 -0.00137 -0.00830 -0.00170 0.00414 68 3PY -0.00332 -0.00322 -0.00244 -0.00352 0.00939 69 3PZ -0.00036 -0.00013 -0.00429 0.00225 0.00064 70 4XX -0.00006 -0.00353 0.00539 -0.00020 -0.00101 71 4YY 0.00002 0.00426 -0.00548 -0.00003 0.00162 72 4ZZ -0.00140 -0.00876 0.00694 -0.00138 0.00172 73 4XY 0.00028 0.00148 -0.00141 0.00001 0.00087 74 4XZ 0.00109 0.00645 -0.00251 0.00037 -0.00285 75 4YZ 0.00021 0.00111 -0.00087 -0.00005 0.00040 76 6 C 1S -0.01595 -0.11943 0.09137 -0.00530 -0.00808 77 2S 0.02939 0.23096 -0.18003 0.00978 0.01463 78 2PX -0.00811 -0.02898 -0.01671 0.01050 -0.02589 79 2PY 0.00991 0.07162 -0.05781 0.01310 -0.03494 80 2PZ -0.00424 -0.01921 -0.00865 0.00951 -0.01567 81 3S 0.02089 0.16003 -0.14361 0.00629 0.03383 82 3PX -0.00382 -0.00276 -0.00704 0.00129 -0.01071 83 3PY 0.00152 0.00645 -0.00009 -0.00089 0.01054 84 3PZ -0.00131 -0.00101 -0.00393 0.00288 -0.00337 85 4XX -0.00017 -0.00361 0.00500 -0.00107 0.00280 86 4YY 0.00012 0.00442 -0.00509 0.00117 -0.00356 87 4ZZ -0.00139 -0.00862 0.00695 -0.00104 0.00032 88 4XY -0.00031 -0.00180 0.00151 -0.00061 0.00159 89 4XZ 0.00108 0.00643 -0.00278 -0.00088 0.00255 90 4YZ -0.00017 -0.00096 0.00071 -0.00022 0.00079 91 7 H 1S 0.01994 0.02214 0.05656 -0.03533 0.05315 92 2S 0.00168 0.00193 0.01009 -0.00852 0.01496 93 8 H 1S 0.02426 0.02484 0.07288 -0.02035 -0.03457 94 2S 0.00220 0.00286 0.01450 -0.00375 -0.00969 95 9 H 1S 0.00500 0.05018 -0.05357 0.01148 -0.02250 96 2S 0.00050 0.00248 -0.00754 0.00312 -0.00605 97 10 H 1S 0.00495 0.04957 -0.05379 0.00540 0.00284 98 2S 0.00075 0.00337 -0.00765 0.00123 0.00238 99 11 O 1S 0.01894 0.04306 0.01210 0.00244 -0.02770 100 2S -0.04185 -0.09869 -0.02567 -0.00415 0.06111 101 2PX -0.00234 0.00552 -0.02283 0.00140 0.00703 102 2PY 0.00892 0.01081 0.00054 0.00011 0.00574 103 2PZ -0.00130 0.00116 -0.01247 0.00509 -0.00081 104 3S -0.04343 -0.08793 -0.03792 -0.01321 0.08199 105 3PX -0.00122 0.00146 -0.00943 -0.00002 0.00393 106 3PY 0.00258 -0.00285 0.00118 0.00198 0.00222 107 3PZ -0.00069 0.00079 -0.00497 0.00162 -0.00040 108 4XX 0.00086 0.00020 0.00128 0.00064 -0.00149 109 4YY 0.00004 0.00095 0.00100 0.00044 -0.00253 110 4ZZ 0.00053 0.00001 0.00050 0.00058 -0.00068 111 4XY 0.00038 -0.00053 0.00282 -0.00012 -0.00086 112 4XZ 0.00011 0.00043 0.00006 -0.00007 -0.00035 113 4YZ 0.00014 -0.00036 0.00145 -0.00053 0.00031 114 12 O 1S 0.01637 0.04322 0.00486 -0.01163 0.03389 115 2S -0.03639 -0.09890 -0.01001 0.02695 -0.07475 116 2PX -0.00069 0.00627 -0.01753 0.00554 -0.01298 117 2PY -0.00807 -0.01211 -0.00100 -0.00234 0.00572 118 2PZ -0.00135 0.00045 -0.01096 0.00502 -0.00422 119 3S -0.03633 -0.08786 -0.01593 0.02729 -0.09856 120 3PX -0.00040 0.00079 -0.00722 0.00247 -0.00707 121 3PY -0.00194 0.00229 -0.00065 -0.00319 0.00305 122 3PZ -0.00062 0.00057 -0.00463 0.00150 -0.00195 123 4XX 0.00061 0.00020 0.00091 -0.00010 0.00186 124 4YY -0.00007 0.00080 0.00038 -0.00082 0.00307 125 4ZZ 0.00034 0.00006 0.00015 0.00029 0.00073 126 4XY -0.00018 0.00041 -0.00222 0.00072 -0.00187 127 4XZ 0.00012 0.00042 0.00002 -0.00024 0.00038 128 4YZ -0.00012 0.00030 -0.00136 0.00041 -0.00021 129 13 C 1S -0.08922 0.02241 0.00620 -0.14112 -0.02568 130 2S 0.16653 -0.04208 -0.01018 0.27374 0.05041 131 2PX -0.02404 0.01928 0.02404 0.00714 -0.00097 132 2PY -0.00438 0.00428 0.01739 0.00859 -0.09230 133 2PZ -0.06003 0.01205 -0.00291 0.00024 0.00890 134 3S 0.10243 -0.02722 -0.01418 0.26257 0.04488 135 3PX -0.00585 0.00673 0.00854 0.00699 0.00254 136 3PY 0.00131 0.00051 0.00263 0.00109 -0.01807 137 3PZ 0.00169 0.00259 0.00078 -0.00171 0.00228 138 4XX -0.00146 0.00065 -0.00039 0.00081 0.00046 139 4YY -0.00176 0.00034 0.00024 -0.00470 0.00052 140 4ZZ 0.00318 -0.00074 0.00061 -0.00071 -0.00209 141 4XY 0.00044 -0.00026 -0.00075 -0.00077 0.00337 142 4XZ 0.00380 -0.00215 -0.00216 -0.00105 -0.00029 143 4YZ 0.00017 -0.00055 -0.00225 -0.00061 0.01018 144 14 H 1S 0.03641 -0.00181 0.00294 0.09688 0.01841 145 2S 0.00196 -0.00192 -0.00023 0.02183 0.00359 146 15 H 1S 0.03975 -0.01398 -0.00925 0.09168 0.01567 147 2S -0.00163 -0.00197 -0.00076 0.02376 0.00430 148 16 C 1S -0.09492 0.01802 -0.01986 -0.04801 0.10412 149 2S 0.17311 -0.03345 0.03660 0.09527 -0.20222 150 2PX -0.02339 0.03000 0.05148 0.04938 0.03452 151 2PY -0.06252 0.01636 0.01131 -0.02153 -0.02465 152 2PZ 0.00014 -0.00694 -0.01588 0.09249 0.03378 153 3S 0.14514 -0.02801 0.04037 0.07819 -0.19691 154 3PX -0.00213 0.00096 0.00958 0.00852 0.00762 155 3PY -0.02824 0.00668 0.00113 0.00244 0.00052 156 3PZ -0.00448 -0.00038 -0.00343 0.01864 0.00930 157 4XX -0.00222 0.00171 0.00045 -0.00810 -0.00023 158 4YY 0.00396 -0.00146 -0.00137 0.00457 0.00240 159 4ZZ -0.00365 0.00141 0.00077 0.00117 0.00439 160 4XY 0.00325 -0.00274 -0.00409 -0.00444 -0.00322 161 4XZ 0.00238 -0.00272 -0.00484 -0.00138 -0.00254 162 4YZ -0.00094 0.00082 0.00132 -0.00914 -0.00419 163 17 H 1S 0.03430 -0.00559 0.01636 0.03385 -0.07592 164 2S 0.00657 -0.00263 0.00231 0.00621 -0.01963 165 18 C 1S -0.09084 0.03764 0.04176 0.09282 0.07868 166 2S 0.17213 -0.07125 -0.08041 -0.18259 -0.15652 167 2PX 0.04916 -0.01018 0.01219 0.03013 -0.04129 168 2PY -0.04652 0.02402 0.04689 0.08141 -0.05429 169 2PZ 0.03482 -0.01282 -0.00817 0.02959 -0.01214 170 3S 0.10031 -0.05095 -0.06516 -0.15280 -0.10597 171 3PX 0.00082 -0.00234 -0.00058 0.00542 0.00343 172 3PY -0.00142 0.00182 0.00801 0.00960 -0.02164 173 3PZ 0.00021 -0.00223 -0.00402 0.00956 0.00852 174 4XX -0.00084 0.00167 0.00447 0.00667 -0.00255 175 4YY 0.00210 -0.00138 -0.00345 -0.00640 0.00503 176 4ZZ -0.00482 0.00215 0.00266 0.00802 0.00283 177 4XY -0.00131 0.00069 0.00157 0.00253 -0.00269 178 4XZ 0.00743 -0.00275 -0.00202 -0.00088 -0.00713 179 4YZ -0.00294 0.00145 0.00244 0.00350 -0.00050 180 19 H 1S 0.02906 -0.01422 -0.01948 -0.06040 -0.05406 181 2S -0.00138 -0.00134 -0.00472 -0.01456 -0.01008 182 20 C 1S -0.08986 0.02786 0.02920 -0.02334 -0.11153 183 2S 0.16586 -0.05291 -0.05793 0.04748 0.21827 184 2PX -0.02583 0.02468 0.04618 0.06279 -0.01262 185 2PY 0.06579 -0.01979 -0.01167 0.04199 -0.01074 186 2PZ -0.00922 0.00125 0.00327 0.09318 0.00261 187 3S 0.13605 -0.04074 -0.04307 0.02903 0.20946 188 3PX -0.00258 0.00223 0.00948 0.01073 -0.00382 189 3PY 0.02634 -0.00598 -0.00317 -0.00223 0.00444 190 3PZ -0.00694 0.00104 0.00022 0.01905 -0.00286 191 4XX -0.00392 0.00153 0.00038 -0.00728 -0.00416 192 4YY 0.00500 -0.00151 -0.00054 0.00759 -0.00042 193 4ZZ -0.00447 0.00152 0.00173 -0.00110 -0.00440 194 4XY -0.00239 0.00201 0.00363 0.00558 -0.00093 195 4XZ 0.00516 -0.00289 -0.00479 -0.00253 0.00348 196 4YZ -0.00079 0.00026 0.00074 0.00887 -0.00099 197 21 H 1S 0.03080 -0.00977 -0.01305 0.01536 0.08087 198 2S 0.00631 -0.00233 -0.00349 0.00089 0.02256 199 22 C 1S -0.09044 0.04089 0.06250 0.10717 -0.03563 200 2S 0.17227 -0.07825 -0.12206 -0.21204 0.07212 201 2PX 0.05087 -0.01516 -0.00942 0.01476 0.04605 202 2PY 0.05002 -0.02188 -0.02466 -0.05899 -0.08100 203 2PZ 0.02758 -0.01086 -0.01159 0.03613 0.03999 204 3S 0.09570 -0.05113 -0.08558 -0.16427 0.03571 205 3PX -0.00160 -0.00041 0.00178 0.00906 -0.00360 206 3PY -0.00074 -0.00050 0.00028 0.00235 -0.02470 207 3PZ -0.00161 -0.00078 -0.00097 0.01289 -0.00113 208 4XX -0.00120 0.00134 0.00268 0.00559 0.00444 209 4YY 0.00244 -0.00116 -0.00136 -0.00507 -0.00749 210 4ZZ -0.00514 0.00237 0.00342 0.00880 0.00123 211 4XY 0.00309 -0.00121 -0.00128 -0.00306 -0.00293 212 4XZ 0.00710 -0.00308 -0.00441 -0.00217 0.00653 213 4YZ 0.00069 -0.00033 -0.00053 0.00000 -0.00060 214 23 H 1S 0.02863 -0.01577 -0.03192 -0.07012 0.02562 215 2S -0.00285 -0.00073 -0.00526 -0.01425 0.00256 21 22 23 24 25 O O O O O Eigenvalues -- -0.68480 -0.62655 -0.59125 -0.56905 -0.54302 1 1 C 1S 0.07990 -0.00993 -0.06466 -0.05271 -0.00646 2 2S -0.16829 0.02190 0.14016 0.11667 0.01474 3 2PX -0.01396 -0.16896 0.02748 -0.00393 -0.01884 4 2PY -0.12910 0.00361 0.08162 0.05134 0.00508 5 2PZ -0.03091 -0.10427 0.02756 0.02478 -0.02717 6 3S -0.13802 0.01223 0.11496 0.09596 0.01453 7 3PX 0.00080 -0.01554 -0.00170 -0.00228 -0.00317 8 3PY -0.02936 -0.00283 0.03758 0.02052 0.01242 9 3PZ -0.00627 -0.01191 0.00696 0.00849 -0.00831 10 4XX -0.00440 -0.00017 -0.00411 -0.00146 -0.00020 11 4YY 0.01149 -0.00097 -0.00574 -0.00581 -0.00054 12 4ZZ 0.00158 -0.00126 -0.00416 -0.00364 -0.00007 13 4XY -0.00287 -0.00573 0.00092 0.00175 -0.00070 14 4XZ -0.00791 -0.00037 0.00079 0.00007 0.00127 15 4YZ -0.00071 -0.00344 0.00026 0.00058 0.00006 16 2 C 1S 0.04166 -0.08245 0.03588 0.03054 -0.01279 17 2S -0.08254 0.16510 -0.07104 -0.06312 0.02934 18 2PX -0.05645 0.03795 0.11295 0.05584 0.01173 19 2PY 0.05085 -0.09681 -0.02292 -0.08044 -0.02266 20 2PZ -0.01415 -0.01788 0.06296 0.07927 -0.01827 21 3S -0.08311 0.17896 -0.08921 -0.06106 0.01345 22 3PX -0.00784 0.01859 0.03535 0.01573 -0.00037 23 3PY -0.00161 -0.03496 -0.00336 -0.02247 -0.01367 24 3PZ -0.00065 -0.00411 0.01708 0.02596 -0.01457 25 4XX -0.00277 -0.00147 0.00651 0.00765 0.00082 26 4YY 0.00639 -0.00728 -0.00232 -0.00475 -0.00131 27 4ZZ 0.00032 0.00019 -0.00189 -0.00001 -0.00085 28 4XY 0.00402 -0.00279 -0.00056 -0.00143 -0.00129 29 4XZ -0.00552 0.00510 0.00244 -0.00009 0.00228 30 4YZ -0.00016 0.00347 -0.00258 -0.00240 0.00279 31 3 C 1S -0.04976 0.08053 0.01721 0.04030 0.01224 32 2S 0.09869 -0.16196 -0.03511 -0.08345 -0.02877 33 2PX 0.06548 -0.01664 0.13019 0.01787 -0.02264 34 2PY 0.04323 -0.09777 0.05452 0.07178 -0.01005 35 2PZ 0.00536 0.02205 0.05448 0.09078 0.04955 36 3S 0.10123 -0.17738 -0.03469 -0.09015 -0.01101 37 3PX 0.01155 -0.01289 0.04440 0.00434 -0.00243 38 3PY -0.00249 -0.03967 0.00948 0.02005 -0.00944 39 3PZ -0.00148 0.00686 0.02062 0.03114 0.02628 40 4XX 0.00124 0.00237 0.00552 0.00870 -0.00095 41 4YY -0.00542 0.00694 -0.00379 -0.00335 0.00108 42 4ZZ -0.00029 -0.00233 -0.00228 -0.00043 0.00137 43 4XY 0.00470 -0.00299 0.00285 -0.00061 -0.00162 44 4XZ 0.00610 -0.00275 0.00546 -0.00170 -0.00388 45 4YZ -0.00034 0.00315 0.00130 0.00338 0.00338 46 4 C 1S -0.08512 -0.00375 -0.07406 -0.04362 0.01233 47 2S 0.17938 0.00786 0.16072 0.09705 -0.02780 48 2PX 0.01727 0.17077 -0.01821 0.02225 -0.00392 49 2PY -0.13356 -0.00925 -0.08629 -0.03914 0.01168 50 2PZ 0.02543 0.10169 -0.00268 0.04451 0.03056 51 3S 0.14963 0.00889 0.13501 0.08048 -0.02547 52 3PX -0.00235 0.01758 -0.00863 -0.00119 -0.00247 53 3PY -0.03053 -0.00668 -0.03615 -0.01677 0.01797 54 3PZ 0.00425 0.01317 0.00161 0.01109 0.01228 55 4XX 0.00485 -0.00063 -0.00434 -0.00063 0.00111 56 4YY -0.01212 -0.00057 -0.00672 -0.00531 0.00073 57 4ZZ -0.00192 0.00037 -0.00476 -0.00348 0.00001 58 4XY -0.00150 -0.00508 0.00045 -0.00246 -0.00071 59 4XZ 0.00801 0.00073 0.00070 -0.00044 -0.00189 60 4YZ -0.00032 -0.00281 0.00036 -0.00085 0.00008 61 5 C 1S -0.07028 -0.07331 0.04514 0.01240 -0.00569 62 2S 0.14093 0.14893 -0.09288 -0.02420 0.01061 63 2PX -0.04593 -0.00921 -0.13945 -0.09078 0.01325 64 2PY 0.10053 0.12206 0.06563 0.06956 -0.00025 65 2PZ -0.02915 -0.00727 -0.08707 -0.05595 0.01584 66 3S 0.13748 0.14208 -0.08500 -0.02410 0.02201 67 3PX -0.00373 -0.00174 -0.04389 -0.02804 -0.00098 68 3PY 0.01553 0.05366 0.00699 0.01972 -0.00414 69 3PZ -0.00177 -0.00208 -0.02715 -0.01891 0.00356 70 4XX 0.00414 0.00130 0.00443 0.00296 0.00013 71 4YY -0.00744 -0.00537 -0.00393 -0.00245 0.00009 72 4ZZ -0.00199 -0.00288 0.00392 0.00145 -0.00099 73 4XY -0.00219 0.00161 -0.00363 -0.00203 0.00080 74 4XZ 0.00771 0.00568 0.00088 0.00146 -0.00027 75 4YZ -0.00152 0.00066 -0.00239 -0.00099 0.00087 76 6 C 1S 0.07802 0.08339 0.02494 0.02065 0.00332 77 2S -0.15653 -0.16995 -0.05134 -0.04157 -0.00596 78 2PX 0.03436 -0.01787 -0.12841 -0.09639 0.00217 79 2PY 0.09188 0.10209 -0.09853 -0.05877 0.01454 80 2PZ 0.02531 -0.00638 -0.08378 -0.06205 0.00123 81 3S -0.14986 -0.16106 -0.04792 -0.03919 -0.01875 82 3PX 0.00131 -0.00733 -0.04016 -0.03041 0.00548 83 3PY 0.01353 0.05086 -0.02488 -0.00984 0.00115 84 3PZ 0.00044 -0.00209 -0.02605 -0.02006 0.00243 85 4XX -0.00335 -0.00029 0.00414 0.00282 -0.00014 86 4YY 0.00682 0.00446 -0.00475 -0.00202 0.00029 87 4ZZ 0.00249 0.00375 0.00324 0.00207 0.00039 88 4XY -0.00214 0.00223 0.00246 0.00288 0.00038 89 4XZ -0.00780 -0.00546 0.00213 0.00117 -0.00014 90 4YZ -0.00154 0.00091 0.00180 0.00164 0.00065 91 7 H 1S -0.02474 0.08217 -0.06746 -0.04838 0.02367 92 2S -0.00402 0.02997 -0.03155 -0.02658 0.01136 93 8 H 1S 0.03273 -0.08601 -0.04189 -0.05972 -0.03404 94 2S 0.00624 -0.03129 -0.01938 -0.03171 -0.01862 95 9 H 1S 0.05413 0.08272 -0.08492 -0.03507 0.01357 96 2S 0.01223 0.02923 -0.03949 -0.01936 0.00969 97 10 H 1S -0.06100 -0.09619 -0.05665 -0.04943 -0.00602 98 2S -0.01453 -0.03400 -0.02734 -0.02549 -0.00503 99 11 O 1S 0.05386 0.00230 0.03334 0.02463 -0.00529 100 2S -0.12118 -0.00597 -0.07640 -0.05645 0.01302 101 2PX 0.00769 0.06467 -0.00878 0.00080 -0.00484 102 2PY -0.03049 -0.00442 -0.05506 -0.04244 0.01756 103 2PZ 0.00666 0.03920 -0.00048 0.02243 0.01809 104 3S -0.15161 -0.00368 -0.09725 -0.07602 0.01028 105 3PX 0.00506 0.03369 -0.00313 -0.00006 -0.00315 106 3PY -0.01787 -0.00328 -0.03320 -0.02393 0.01175 107 3PZ 0.00317 0.02050 -0.00009 0.01249 0.00944 108 4XX 0.00096 -0.00117 -0.00067 0.00003 0.00084 109 4YY 0.00672 0.00060 0.00734 0.00489 -0.00160 110 4ZZ 0.00050 0.00031 -0.00086 -0.00043 0.00070 111 4XY -0.00065 -0.00671 0.00099 -0.00021 0.00024 112 4XZ 0.00101 0.00030 0.00029 -0.00002 -0.00049 113 4YZ -0.00118 -0.00410 -0.00036 -0.00246 -0.00143 114 12 O 1S -0.05203 0.00267 0.02856 0.02757 0.00285 115 2S 0.11733 -0.00534 -0.06635 -0.06311 -0.00717 116 2PX -0.00715 -0.06023 0.00949 -0.00892 -0.00740 117 2PY -0.02560 -0.00032 0.04432 0.04551 0.00844 118 2PZ -0.00805 -0.03820 0.01206 0.01268 -0.01438 119 3S 0.14362 -0.01047 -0.07739 -0.08401 -0.00403 120 3PX -0.00355 -0.03142 0.00573 -0.00592 -0.00371 121 3PY -0.01603 -0.00015 0.02876 0.02622 0.00619 122 3PZ -0.00367 -0.02011 0.00680 0.00701 -0.00771 123 4XX -0.00084 0.00157 -0.00117 0.00000 -0.00032 124 4YY -0.00605 0.00017 0.00608 0.00547 0.00069 125 4ZZ -0.00049 -0.00059 -0.00077 -0.00054 -0.00053 126 4XY -0.00032 -0.00641 0.00062 -0.00111 -0.00082 127 4XZ -0.00092 -0.00012 0.00027 -0.00005 0.00034 128 4YZ -0.00140 -0.00402 0.00165 0.00165 -0.00118 129 13 C 1S 0.00818 -0.01467 -0.05555 0.07614 -0.00256 130 2S -0.01589 0.02903 0.10937 -0.15267 0.00479 131 2PX 0.00012 -0.00082 0.01478 -0.02917 0.00936 132 2PY -0.05326 0.02867 0.01175 0.00037 0.15179 133 2PZ 0.00415 0.00762 0.08412 -0.10412 -0.01305 134 3S -0.01589 0.03156 0.13805 -0.17513 0.00652 135 3PX 0.00096 -0.00051 0.00187 -0.01059 0.00316 136 3PY -0.00982 0.01017 0.00372 0.00103 0.05552 137 3PZ 0.00098 0.00225 0.02137 -0.03500 -0.00565 138 4XX 0.00009 0.00086 0.00644 -0.00705 0.00031 139 4YY 0.00128 -0.00214 -0.00746 0.01256 -0.00249 140 4ZZ -0.00110 0.00028 -0.00254 0.00125 0.00196 141 4XY 0.00347 -0.00249 -0.00081 0.00109 -0.00092 142 4XZ -0.00012 -0.00002 -0.00169 0.00257 -0.00040 143 4YZ 0.00528 -0.00223 0.00055 -0.00214 -0.00859 144 14 H 1S -0.00456 0.01265 0.07038 -0.09528 0.00379 145 2S -0.00157 0.00503 0.03373 -0.04482 0.00231 146 15 H 1S -0.00715 0.01548 0.06949 -0.09059 0.00338 147 2S -0.00227 0.00583 0.03105 -0.04387 0.00186 148 16 C 1S 0.05984 -0.01456 0.04788 -0.07848 -0.05449 149 2S -0.11968 0.03410 -0.09538 0.16205 0.11266 150 2PX 0.04776 -0.06095 0.00063 -0.02669 0.09916 151 2PY -0.00662 -0.01230 -0.02205 0.09680 0.04481 152 2PZ -0.00484 0.02383 0.05487 -0.02263 0.11149 153 3S -0.11224 0.02194 -0.11266 0.17548 0.11869 154 3PX 0.00918 -0.02301 -0.00400 -0.00240 0.03683 155 3PY -0.00055 0.00157 0.00284 0.03896 0.02262 156 3PZ -0.00198 0.00948 0.01916 -0.00532 0.03716 157 4XX 0.00270 -0.00089 0.00425 -0.00355 -0.00981 158 4YY -0.00036 0.00077 -0.00194 0.00442 0.00642 159 4ZZ 0.00238 -0.00087 0.00385 -0.00985 -0.00256 160 4XY -0.00146 0.00132 0.00119 0.00184 -0.00119 161 4XZ -0.00398 0.00573 0.00230 0.00074 -0.00468 162 4YZ -0.00089 -0.00062 -0.00547 0.00552 -0.00034 163 17 H 1S -0.04442 0.00669 -0.04340 0.10947 0.08704 164 2S -0.01633 -0.00084 -0.02360 0.04708 0.04277 165 18 C 1S 0.04228 -0.03850 -0.03213 0.02479 0.09169 166 2S -0.08397 0.07864 0.06522 -0.04920 -0.18806 167 2PX -0.02769 0.00087 -0.08792 0.08488 0.04607 168 2PY -0.05293 0.03044 -0.06136 0.09363 -0.13048 169 2PZ -0.01282 0.00489 -0.02693 0.05258 0.06796 170 3S -0.06901 0.06605 0.06386 -0.04742 -0.18672 171 3PX -0.00216 -0.00507 -0.02474 0.02564 0.02146 172 3PY -0.01503 0.01126 -0.01293 0.02171 -0.05142 173 3PZ 0.00018 -0.00212 -0.00536 0.01888 0.03155 174 4XX -0.00208 -0.00035 -0.00623 0.00530 0.00082 175 4YY 0.00444 -0.00266 0.00322 -0.00218 0.00797 176 4ZZ 0.00057 -0.00028 -0.00096 0.00172 0.00173 177 4XY -0.00133 -0.00075 -0.00133 0.00350 0.00808 178 4XZ -0.00499 0.00381 0.00056 0.00236 -0.00622 179 4YZ -0.00061 -0.00053 -0.00270 0.00279 0.00803 180 19 H 1S -0.03339 0.03735 0.04266 -0.03483 -0.15706 181 2S -0.00924 0.01283 0.02000 -0.01554 -0.08263 182 20 C 1S -0.06026 0.03588 0.04940 -0.07123 0.06301 183 2S 0.12101 -0.07668 -0.09836 0.14666 -0.13050 184 2PX -0.04140 0.04537 -0.00197 -0.03021 -0.09831 185 2PY -0.01614 0.01875 0.04255 -0.10026 0.05208 186 2PZ -0.00723 0.00263 0.03860 -0.02553 -0.12401 187 3S 0.11326 -0.06614 -0.11702 0.16058 -0.13860 188 3PX -0.00899 0.01579 -0.00423 -0.00379 -0.03311 189 3PY -0.00229 0.00974 0.00379 -0.03436 0.02435 190 3PZ -0.00046 -0.00353 0.01590 -0.00470 -0.04102 191 4XX -0.00198 0.00072 0.00462 -0.00376 0.01125 192 4YY -0.00080 -0.00002 -0.00091 0.00240 -0.00754 193 4ZZ -0.00249 0.00202 0.00350 -0.00778 0.00377 194 4XY -0.00135 0.00082 -0.00012 -0.00234 0.00009 195 4XZ 0.00416 -0.00411 0.00163 0.00094 0.00390 196 4YZ -0.00216 0.00208 0.00604 -0.00760 0.00154 197 21 H 1S 0.04659 -0.03334 -0.05446 0.10262 -0.10909 198 2S 0.01607 -0.01015 -0.02831 0.04715 -0.05502 199 22 C 1S -0.04442 0.02923 -0.03331 0.02207 -0.09331 200 2S 0.08881 -0.06050 0.06747 -0.04329 0.19168 201 2PX 0.02297 -0.01455 -0.08266 0.07815 -0.05673 202 2PY -0.05328 0.05658 0.05904 -0.09092 -0.12346 203 2PZ 0.02179 -0.01871 -0.04061 0.06810 -0.04245 204 3S 0.07098 -0.04987 0.06826 -0.04605 0.18914 205 3PX -0.00007 0.00167 -0.02312 0.02219 -0.02613 206 3PY -0.01555 0.01750 0.01378 -0.02302 -0.05124 207 3PZ 0.00142 -0.00187 -0.00702 0.02004 -0.02110 208 4XX 0.00160 -0.00136 -0.00560 0.00469 -0.00031 209 4YY -0.00426 0.00335 0.00361 -0.00284 -0.00585 210 4ZZ -0.00061 -0.00008 -0.00195 0.00234 -0.00491 211 4XY -0.00085 -0.00005 0.00213 -0.00338 0.00931 212 4XZ 0.00510 -0.00380 0.00026 0.00273 0.00496 213 4YZ -0.00029 0.00004 0.00189 -0.00172 0.00858 214 23 H 1S 0.03609 -0.03144 0.04403 -0.03047 0.15495 215 2S 0.00988 -0.01074 0.02100 -0.01430 0.08054 26 27 28 29 30 O O O O O Eigenvalues -- -0.53189 -0.49327 -0.49134 -0.47470 -0.47141 1 1 C 1S -0.00341 0.00817 0.02977 -0.01446 -0.07776 2 2S 0.00875 -0.02121 -0.07065 0.02983 0.17504 3 2PX 0.06709 -0.14233 -0.05221 0.14049 -0.08885 4 2PY 0.01356 0.02659 0.04829 0.06475 -0.04687 5 2PZ 0.03209 -0.12906 0.04261 0.03826 -0.01474 6 3S 0.00174 -0.02226 -0.07022 0.03228 0.20183 7 3PX 0.00803 -0.03147 -0.02366 0.02895 -0.02625 8 3PY 0.00807 0.02580 0.01057 0.04828 0.04032 9 3PZ -0.00047 -0.04055 0.01723 -0.00010 0.01700 10 4XX -0.00057 -0.00308 -0.00165 -0.00549 -0.00816 11 4YY 0.00087 0.00495 0.00913 0.00377 -0.00449 12 4ZZ -0.00074 -0.00041 -0.00086 -0.00271 -0.00835 13 4XY -0.00072 0.00347 -0.00013 0.00083 -0.00081 14 4XZ -0.00012 -0.00133 -0.00522 -0.00266 -0.00298 15 4YZ 0.00019 0.00222 0.00192 0.00079 0.00012 16 2 C 1S 0.00568 0.00556 0.00612 0.01784 0.04386 17 2S -0.01010 -0.01056 -0.01579 -0.03598 -0.08681 18 2PX -0.01713 0.10433 -0.00316 0.01316 0.11737 19 2PY 0.07204 -0.10907 0.09325 0.14908 -0.04479 20 2PZ 0.01709 -0.01415 0.14176 -0.02433 0.14142 21 3S -0.02481 -0.01083 -0.01436 -0.07584 -0.13352 22 3PX -0.00861 0.04189 -0.00080 0.00535 0.02708 23 3PY 0.03038 -0.04246 0.03359 0.05486 -0.02636 24 3PZ 0.00251 -0.01143 0.06854 -0.01761 0.03812 25 4XX 0.00074 0.00342 -0.00101 0.00093 0.00647 26 4YY 0.00088 -0.00168 0.00087 0.00396 0.00227 27 4ZZ -0.00171 -0.00175 -0.00296 -0.00443 -0.00321 28 4XY -0.00056 -0.00049 -0.00015 0.00065 -0.01010 29 4XZ -0.00169 0.00195 -0.00341 0.00002 -0.00144 30 4YZ 0.00111 -0.00083 0.00042 -0.00497 -0.00907 31 3 C 1S -0.00071 0.00825 0.00074 -0.02921 -0.03356 32 2S 0.00379 -0.01636 -0.00378 0.05768 0.06671 33 2PX -0.00382 0.11364 -0.01724 -0.07523 -0.05675 34 2PY -0.06966 0.11771 -0.09496 -0.09609 0.12982 35 2PZ 0.01352 -0.02605 0.16152 -0.15613 -0.03721 36 3S -0.01344 -0.01940 -0.00026 0.08339 0.12697 37 3PX 0.00255 0.04894 -0.00289 -0.01791 -0.00808 38 3PY -0.02644 0.05028 -0.03715 -0.04320 0.04915 39 3PZ 0.00057 -0.01526 0.07987 -0.05532 -0.00043 40 4XX 0.00111 0.00342 -0.00064 -0.00415 -0.00264 41 4YY -0.00031 -0.00131 0.00022 -0.00137 -0.00586 42 4ZZ -0.00240 -0.00155 -0.00387 0.00204 0.00598 43 4XY 0.00211 0.00189 -0.00126 -0.00933 -0.00289 44 4XZ -0.00052 0.00302 -0.00302 0.00040 -0.00038 45 4YZ -0.00202 0.00022 0.00033 -0.00640 -0.00793 46 4 C 1S -0.01056 0.00400 0.03689 0.06071 0.04425 47 2S 0.02523 -0.01186 -0.08711 -0.13874 -0.09661 48 2PX 0.05893 -0.14770 -0.05580 0.15852 -0.08916 49 2PY -0.01656 -0.03591 -0.06554 -0.08699 0.03538 50 2PZ 0.01662 -0.13565 0.05579 0.01616 -0.03343 51 3S 0.01214 -0.01214 -0.08668 -0.15802 -0.11860 52 3PX 0.01187 -0.03224 -0.02287 0.04542 -0.01253 53 3PY -0.01105 -0.02960 -0.01354 0.00914 0.06095 54 3PZ -0.00203 -0.04434 0.02418 -0.01877 -0.00764 55 4XX -0.00146 -0.00282 -0.00014 0.00490 0.00878 56 4YY 0.00067 0.00444 0.00915 0.00473 -0.00249 57 4ZZ -0.00114 -0.00029 -0.00018 0.00677 0.00612 58 4XY 0.00150 -0.00471 -0.00059 -0.00043 0.00061 59 4XZ 0.00003 -0.00077 -0.00501 0.00207 0.00410 60 4YZ -0.00010 -0.00298 -0.00155 -0.00029 0.00087 61 5 C 1S 0.00772 -0.00965 -0.00588 -0.02567 -0.03464 62 2S -0.01549 0.02097 0.00925 0.05165 0.06982 63 2PX -0.04301 0.00163 -0.07393 -0.04136 0.18355 64 2PY 0.04019 -0.26669 -0.15969 0.01558 0.07809 65 2PZ -0.03862 -0.01845 -0.00193 -0.06897 0.13513 66 3S -0.00799 -0.00626 0.00900 0.09602 0.10876 67 3PX -0.01447 0.00528 -0.03842 -0.03410 0.04952 68 3PY 0.01356 -0.08435 -0.04706 0.01351 0.01402 69 3PZ -0.01513 -0.00736 -0.00035 -0.04234 0.04411 70 4XX 0.00056 -0.00667 -0.00256 -0.00378 0.00314 71 4YY -0.00044 0.00235 0.00077 -0.00139 -0.00255 72 4ZZ 0.00105 -0.00179 -0.00422 -0.00052 -0.00133 73 4XY -0.00146 0.00117 0.00186 0.00627 0.01267 74 4XZ 0.00089 -0.00318 -0.00408 0.00117 0.00306 75 4YZ -0.00089 0.00123 0.00042 0.00424 0.00772 76 6 C 1S 0.00127 -0.00791 -0.00109 0.01938 0.03981 77 2S -0.00219 0.01740 -0.00103 -0.03942 -0.08037 78 2PX -0.03370 -0.00356 -0.08443 -0.17099 -0.04385 79 2PY -0.05071 0.26856 0.16414 0.04527 0.02884 80 2PZ -0.03266 -0.01460 -0.00835 -0.14750 -0.00727 81 3S 0.00714 -0.01412 -0.00163 -0.05205 -0.14109 82 3PX -0.01252 0.00275 -0.04242 -0.05505 0.00921 83 3PY -0.02134 0.08225 0.04771 0.00153 0.01513 84 3PZ -0.01398 -0.00702 -0.00369 -0.05785 0.01528 85 4XX 0.00054 -0.00672 -0.00295 -0.00464 0.00181 86 4YY -0.00070 0.00278 0.00144 0.00210 0.00226 87 4ZZ 0.00070 -0.00196 -0.00394 0.00129 0.00186 88 4XY 0.00051 -0.00117 -0.00094 0.00771 0.01170 89 4XZ 0.00110 -0.00347 -0.00424 -0.00201 -0.00181 90 4YZ 0.00023 -0.00159 0.00033 0.00426 0.00748 91 7 H 1S -0.02646 0.00506 -0.08938 -0.04914 -0.12412 92 2S -0.01957 0.00406 -0.04900 -0.03094 -0.09221 93 8 H 1S -0.02124 0.01420 -0.09675 0.09551 0.09278 94 2S -0.01758 0.01064 -0.05372 0.06999 0.06418 95 9 H 1S -0.02043 -0.07423 -0.07122 0.00059 0.17412 96 2S -0.01114 -0.05441 -0.04269 0.00960 0.12729 97 10 H 1S -0.00719 -0.07486 -0.08245 -0.14333 -0.07512 98 2S -0.00384 -0.05361 -0.05009 -0.09968 -0.06159 99 11 O 1S 0.00067 -0.01469 -0.04710 -0.05283 -0.01192 100 2S -0.00224 0.02862 0.09973 0.11171 0.02915 101 2PX 0.03776 -0.09470 -0.02198 0.11865 -0.04488 102 2PY -0.01112 0.04435 0.15952 0.20727 0.07002 103 2PZ 0.00654 -0.09736 0.01979 -0.02049 -0.02105 104 3S 0.00311 0.07480 0.19423 0.21240 0.02283 105 3PX 0.02225 -0.05734 -0.01338 0.06696 -0.02597 106 3PY -0.00906 0.01688 0.07618 0.10517 0.04544 107 3PZ 0.00437 -0.05428 0.01117 -0.00809 -0.01308 108 4XX -0.00138 -0.00060 -0.00156 -0.00212 0.00297 109 4YY 0.00123 -0.00470 -0.01456 -0.01685 -0.00544 110 4ZZ -0.00038 -0.00228 -0.00063 -0.00020 0.00162 111 4XY -0.00308 0.00758 0.00151 -0.01012 0.00380 112 4XZ 0.00031 -0.00061 -0.00176 0.00042 0.00061 113 4YZ -0.00079 0.00797 -0.00132 0.00174 0.00197 114 12 O 1S -0.00160 -0.01757 -0.04008 -0.00866 0.05171 115 2S 0.00273 0.03527 0.08516 0.01475 -0.11184 116 2PX 0.03725 -0.08085 -0.01434 0.08311 -0.08430 117 2PY 0.00355 -0.05106 -0.12470 -0.00859 0.19719 118 2PZ 0.01418 -0.08871 0.00882 0.01071 0.01901 119 3S 0.01027 0.08353 0.16292 0.05688 -0.19185 120 3PX 0.02206 -0.04972 -0.00913 0.04659 -0.04797 121 3PY 0.00458 -0.02083 -0.05925 0.00471 0.10547 122 3PZ 0.00902 -0.04897 0.00528 0.00888 0.00766 123 4XX -0.00149 -0.00013 -0.00136 -0.00407 0.00102 124 4YY 0.00045 -0.00538 -0.01185 -0.00065 0.01621 125 4ZZ -0.00017 -0.00248 -0.00068 -0.00151 -0.00065 126 4XY 0.00326 -0.00662 -0.00076 0.00697 -0.00756 127 4XZ 0.00023 -0.00042 -0.00170 -0.00020 -0.00060 128 4YZ 0.00151 -0.00747 0.00038 0.00116 0.00179 129 13 C 1S 0.01304 0.00134 0.01059 -0.00357 -0.00187 130 2S -0.02585 -0.00384 -0.02115 0.00621 0.00366 131 2PX -0.08054 -0.13535 0.16994 -0.09251 0.04954 132 2PY -0.01449 0.00394 -0.01844 0.00622 -0.04381 133 2PZ -0.14577 0.02291 -0.09491 0.07897 -0.03392 134 3S -0.04891 0.00968 -0.03584 0.02240 0.00241 135 3PX -0.03577 -0.07793 0.08549 -0.04088 0.01975 136 3PY -0.00397 0.00280 -0.00870 0.00521 -0.01389 137 3PZ -0.04373 0.00704 -0.04086 0.03358 -0.01629 138 4XX -0.00559 -0.00014 -0.00146 0.00143 -0.00043 139 4YY -0.00416 0.00047 0.00083 0.00011 -0.00105 140 4ZZ 0.00599 0.00093 -0.00086 0.00024 -0.00011 141 4XY 0.00100 -0.00014 0.00087 -0.00071 0.00140 142 4XZ 0.00466 -0.00151 0.00434 -0.00443 0.00255 143 4YZ 0.00125 0.00092 -0.00089 0.00013 0.00108 144 14 H 1S -0.07918 -0.06363 0.05948 -0.02841 0.02023 145 2S -0.04702 -0.03505 0.03999 -0.02576 0.01768 146 15 H 1S -0.04110 0.05792 -0.11274 0.07301 -0.03540 147 2S -0.03291 0.03104 -0.06862 0.05004 -0.02613 148 16 C 1S 0.01474 0.00270 -0.00099 -0.00627 0.00944 149 2S -0.03347 -0.00318 0.00063 0.01422 -0.02245 150 2PX -0.04300 -0.07751 0.09281 -0.05620 0.05757 151 2PY -0.19978 0.01498 -0.04645 0.04258 -0.04277 152 2PZ -0.01940 0.03306 -0.02527 -0.01322 -0.05354 153 3S -0.02594 -0.02552 0.00536 0.00968 -0.02448 154 3PX -0.01345 -0.02022 0.03644 -0.03282 0.02549 155 3PY -0.09490 0.01595 -0.02994 0.01860 -0.02154 156 3PZ -0.01449 0.01127 -0.01359 -0.01134 -0.03091 157 4XX -0.00014 0.00068 0.00195 -0.00302 0.00111 158 4YY 0.00065 0.00086 0.00024 -0.00129 -0.00172 159 4ZZ -0.00309 -0.00169 -0.00273 0.00398 0.00144 160 4XY 0.00466 0.00661 -0.00615 -0.00026 0.00047 161 4XZ -0.00122 -0.00091 0.00190 -0.00189 -0.00282 162 4YZ -0.00142 -0.00223 0.00173 0.00135 -0.00047 163 17 H 1S -0.11382 0.00803 -0.02283 0.02207 -0.03667 164 2S -0.05717 0.00896 -0.00221 0.01707 -0.01847 165 18 C 1S 0.01318 -0.00174 -0.00700 0.01174 0.00218 166 2S -0.02556 0.00365 0.01575 -0.02705 -0.00477 167 2PX 0.13306 0.02395 -0.02787 0.01997 0.01209 168 2PY -0.12661 -0.01624 -0.02112 0.06544 -0.06661 169 2PZ 0.11535 0.07509 -0.05960 0.01469 -0.00742 170 3S -0.05462 0.00701 0.01434 -0.02275 -0.00435 171 3PX 0.03708 0.01021 -0.01085 0.00864 0.00743 172 3PY -0.03757 -0.00561 -0.00720 0.01585 -0.02491 173 3PZ 0.03421 0.03575 -0.02440 0.00390 -0.00539 174 4XX 0.00011 -0.00277 0.00165 0.00121 0.00022 175 4YY -0.00215 0.00005 0.00087 -0.00170 0.00086 176 4ZZ -0.00105 0.00182 -0.00257 0.00162 -0.00230 177 4XY -0.00371 0.00077 -0.00192 0.00284 0.00021 178 4XZ -0.00107 0.00132 -0.00009 -0.00040 -0.00229 179 4YZ -0.00131 -0.00122 -0.00002 0.00116 -0.00072 180 19 H 1S -0.12081 -0.03371 0.02862 -0.00415 -0.02553 181 2S -0.07736 -0.02040 0.01661 0.00077 -0.01773 182 20 C 1S 0.01393 -0.00186 -0.00305 -0.00178 0.00126 183 2S -0.02965 0.00702 0.00497 0.00673 -0.00185 184 2PX -0.03737 -0.07153 0.08751 -0.06492 0.02021 185 2PY 0.20319 0.02808 0.00290 -0.04406 0.04016 186 2PZ -0.05287 0.01634 -0.01495 0.02852 0.02544 187 3S -0.03358 -0.01122 0.01376 -0.00320 -0.00116 188 3PX -0.00966 -0.02164 0.03215 -0.03092 0.01376 189 3PY 0.08402 -0.00092 0.01253 -0.02358 0.01487 190 3PZ -0.02466 0.00798 -0.01118 0.01857 0.01543 191 4XX -0.00051 -0.00005 0.00071 -0.00015 0.00132 192 4YY 0.00097 0.00017 0.00127 -0.00032 0.00107 193 4ZZ -0.00252 -0.00160 -0.00161 0.00069 -0.00200 194 4XY -0.00368 -0.00586 0.00564 -0.00066 0.00014 195 4XZ -0.00089 -0.00026 0.00076 0.00096 0.00168 196 4YZ -0.00015 0.00184 -0.00306 0.00079 0.00061 197 21 H 1S -0.11822 -0.01354 0.00548 0.02330 -0.01423 198 2S -0.06346 -0.00928 0.01275 0.01050 -0.01250 199 22 C 1S 0.01518 0.00175 -0.00062 -0.00366 -0.00816 200 2S -0.02965 -0.00254 0.00333 0.00638 0.02054 201 2PX 0.14479 0.03999 -0.02355 -0.02299 -0.00739 202 2PY 0.14249 0.03749 0.01779 -0.08818 0.04852 203 2PZ 0.09463 0.07806 -0.05985 0.01823 -0.00579 204 3S -0.05392 -0.00674 -0.00742 0.01420 0.00867 205 3PX 0.04289 0.01057 -0.01018 -0.00706 -0.00923 206 3PY 0.04367 0.01386 0.00113 -0.02738 0.00952 207 3PZ 0.02857 0.03265 -0.02494 0.01073 0.00092 208 4XX 0.00047 -0.00218 0.00166 -0.00015 -0.00095 209 4YY -0.00230 -0.00032 0.00145 -0.00122 0.00104 210 4ZZ -0.00114 0.00167 -0.00213 0.00221 -0.00043 211 4XY 0.00288 -0.00134 0.00088 0.00081 0.00187 212 4XZ -0.00148 0.00116 -0.00093 0.00207 0.00050 213 4YZ 0.00137 0.00096 -0.00143 0.00114 -0.00016 214 23 H 1S -0.12642 -0.04749 0.01781 0.03895 -0.00344 215 2S -0.08023 -0.03192 0.00956 0.02948 -0.00701 31 32 33 34 35 O O O O O Eigenvalues -- -0.43512 -0.42176 -0.40946 -0.40352 -0.40014 1 1 C 1S -0.01026 -0.00524 0.00520 0.00798 0.00390 2 2S 0.02392 0.01497 -0.01387 -0.02136 -0.01201 3 2PX 0.07306 0.06260 -0.01999 -0.15117 0.15640 4 2PY -0.07190 -0.23109 0.10809 -0.00192 0.15270 5 2PZ 0.00703 -0.04787 0.12357 0.03572 -0.14476 6 3S 0.03093 -0.00436 -0.00537 -0.00951 0.00798 7 3PX -0.01590 0.00729 -0.02163 -0.04421 0.07468 8 3PY -0.00372 -0.00220 -0.00513 -0.01956 0.00375 9 3PZ -0.01978 -0.01764 0.05141 0.04050 -0.09628 10 4XX -0.00303 -0.00480 0.00239 0.00234 0.00772 11 4YY 0.00033 -0.00159 -0.00235 -0.00172 -0.00755 12 4ZZ -0.00068 -0.00294 0.00503 0.00082 0.00377 13 4XY 0.00793 -0.00057 0.00297 0.00352 -0.00406 14 4XZ -0.00046 0.00034 0.00393 0.00147 -0.00015 15 4YZ 0.00562 0.00153 -0.00241 -0.00483 0.00554 16 2 C 1S 0.02320 0.00527 -0.00600 0.00780 0.00286 17 2S -0.04841 -0.01069 0.00990 -0.01287 -0.01068 18 2PX -0.12735 -0.09341 -0.01876 0.05163 0.03856 19 2PY -0.14132 -0.05319 -0.05107 -0.05848 -0.05123 20 2PZ -0.12099 -0.11547 -0.02596 0.05890 -0.08649 21 3S -0.09456 -0.05736 0.03599 -0.04139 0.02053 22 3PX -0.06859 -0.05113 -0.00891 0.03384 0.03132 23 3PY -0.03072 -0.04471 0.00011 -0.05397 0.01541 24 3PZ -0.05217 -0.06615 -0.00489 0.02220 -0.03123 25 4XX 0.00185 -0.00341 -0.00074 -0.00044 0.00586 26 4YY -0.00423 0.00240 -0.00303 0.00036 -0.00624 27 4ZZ 0.00951 0.00382 0.00297 0.00037 0.00108 28 4XY -0.00127 0.00285 0.00238 -0.00070 0.00366 29 4XZ 0.00061 -0.00124 0.00609 0.00117 -0.00150 30 4YZ 0.00181 0.00604 -0.00034 -0.00664 0.00533 31 3 C 1S 0.02165 -0.00146 -0.00193 0.00123 0.01533 32 2S -0.04395 0.00215 0.00474 -0.01000 -0.02928 33 2PX -0.15706 0.06855 -0.03915 0.02162 0.06597 34 2PY 0.13344 0.03183 0.06302 0.04177 0.06515 35 2PZ -0.12534 0.07150 -0.02673 -0.08222 -0.00150 36 3S -0.10489 0.04114 -0.01313 0.03600 -0.06913 37 3PX -0.08817 0.04314 -0.02649 0.01725 0.05445 38 3PY 0.03429 -0.01682 0.04105 -0.01715 0.04355 39 3PZ -0.06147 0.04559 -0.02214 -0.02800 -0.00126 40 4XX 0.00068 0.00351 -0.00400 0.00511 0.00160 41 4YY -0.00485 -0.00429 0.00043 -0.00565 -0.00128 42 4ZZ 0.01015 -0.00015 0.00372 0.00069 0.00075 43 4XY 0.00142 0.00232 -0.00271 -0.00205 0.00023 44 4XZ -0.00132 0.00419 0.00560 -0.00003 -0.00130 45 4YZ -0.00292 0.00598 0.00270 -0.00710 0.00297 46 4 C 1S -0.00840 0.00161 0.00760 -0.00428 0.00698 47 2S 0.01987 -0.00773 -0.01946 0.00778 -0.01932 48 2PX 0.08986 -0.05647 -0.09010 0.15617 -0.01838 49 2PY 0.10241 -0.25979 0.01299 -0.12942 -0.04663 50 2PZ 0.00621 0.08140 0.16534 -0.11134 -0.10114 51 3S 0.02368 0.02370 -0.01253 0.02213 -0.00330 52 3PX -0.01136 -0.01934 -0.05334 0.06653 0.01155 53 3PY 0.00097 -0.00067 0.00657 -0.00776 0.01770 54 3PZ -0.02072 0.03189 0.09002 -0.07651 -0.04475 55 4XX -0.00359 0.00746 -0.00002 0.00394 0.00587 56 4YY 0.00063 -0.00271 -0.00132 -0.00608 -0.00534 57 4ZZ -0.00137 0.00524 0.00299 0.00365 0.00121 58 4XY -0.00740 -0.00338 -0.00574 0.00552 -0.00009 59 4XZ -0.00077 0.00192 0.00394 0.00075 -0.00031 60 4YZ -0.00586 0.00213 0.00694 -0.00705 -0.00147 61 5 C 1S -0.01203 -0.00484 -0.00303 0.01046 -0.00058 62 2S 0.02729 0.00924 0.00524 -0.02281 -0.00441 63 2PX -0.11134 -0.10940 -0.05301 -0.05048 0.11920 64 2PY -0.14400 0.00782 0.05153 0.05106 0.09428 65 2PZ -0.08570 -0.03981 0.10127 -0.09377 -0.03125 66 3S 0.04912 0.07086 0.00618 -0.02736 0.01551 67 3PX -0.03622 -0.07039 -0.03086 -0.02708 0.04613 68 3PY -0.01613 -0.03638 0.02306 0.02218 0.01083 69 3PZ -0.02943 -0.02494 0.05546 -0.05555 -0.02669 70 4XX -0.00806 0.00412 0.00413 -0.00118 0.00174 71 4YY 0.00459 -0.00568 0.00020 -0.00309 -0.00319 72 4ZZ -0.00192 -0.00066 -0.00381 0.00443 0.00322 73 4XY -0.00278 -0.00544 0.00351 -0.00512 0.00483 74 4XZ -0.00521 0.00106 -0.00138 0.00234 0.00395 75 4YZ -0.00219 -0.00181 0.00147 -0.00732 0.00735 76 6 C 1S -0.01400 0.00359 -0.00123 -0.00405 0.00825 77 2S 0.03108 -0.00676 0.00150 0.00395 -0.02004 78 2PX -0.11900 0.07699 -0.12007 0.09615 0.01670 79 2PY 0.14116 -0.02756 -0.04505 -0.07194 -0.07943 80 2PZ -0.08653 0.04436 0.03434 0.07885 -0.13744 81 3S 0.06400 -0.05872 0.02707 0.01599 -0.01506 82 3PX -0.04138 0.05462 -0.07050 0.03154 0.00149 83 3PY 0.02249 -0.04903 -0.01289 -0.00061 -0.02692 84 3PZ -0.03098 0.02746 0.01507 0.03758 -0.08254 85 4XX -0.00780 -0.00255 0.00316 0.00542 -0.00156 86 4YY 0.00412 0.00465 -0.00189 -0.00234 -0.00412 87 4ZZ -0.00199 0.00029 -0.00206 -0.00117 0.00605 88 4XY 0.00259 -0.00581 0.00139 -0.00681 0.00385 89 4XZ -0.00502 -0.00096 -0.00043 0.00213 0.00360 90 4YZ 0.00188 -0.00146 0.00411 -0.00893 0.00231 91 7 H 1S 0.10468 0.08876 0.04081 -0.03461 0.04772 92 2S 0.08811 0.05634 0.03755 -0.02829 0.05076 93 8 H 1S 0.10546 -0.04043 0.04022 0.05255 -0.00985 94 2S 0.08642 -0.01834 0.02289 0.05107 -0.00042 95 9 H 1S -0.10984 -0.05187 0.02833 -0.04768 0.08436 96 2S -0.10650 -0.02210 0.02601 -0.02920 0.08112 97 10 H 1S -0.10931 0.05253 -0.02945 0.10239 -0.01566 98 2S -0.10414 0.02317 -0.01249 0.09348 0.00036 99 11 O 1S 0.02506 -0.05016 -0.00231 -0.01573 -0.00562 100 2S -0.05136 0.10562 0.00144 0.03338 0.01293 101 2PX 0.01255 -0.01652 -0.10912 0.17877 -0.00154 102 2PY -0.14973 0.33843 0.05531 0.10059 0.06463 103 2PZ -0.00523 0.02913 0.17391 -0.16008 -0.10647 104 3S -0.10602 0.19967 0.01975 0.05817 0.00953 105 3PX 0.01071 -0.01146 -0.06689 0.10991 -0.00168 106 3PY -0.07887 0.18759 0.03007 0.05674 0.04225 107 3PZ -0.00315 0.01874 0.10590 -0.09829 -0.06436 108 4XX -0.00018 0.00140 0.00060 -0.00095 0.00209 109 4YY 0.01078 -0.02229 -0.00567 -0.00403 -0.00293 110 4ZZ 0.00007 0.00205 0.00125 -0.00064 0.00003 111 4XY -0.00220 0.00059 0.00709 -0.01237 -0.00011 112 4XZ 0.00045 -0.00114 -0.00139 0.00200 0.00065 113 4YZ -0.00066 -0.00175 -0.01206 0.01089 0.00758 114 12 O 1S 0.02159 0.05083 -0.02369 -0.00475 -0.01969 115 2S -0.04387 -0.10813 0.04736 0.00922 0.04291 116 2PX -0.00828 -0.01845 0.00062 -0.12384 0.19218 117 2PY 0.11536 0.29725 -0.17455 -0.07403 -0.11215 118 2PZ -0.00390 0.00512 0.08314 0.05255 -0.18751 119 3S -0.09317 -0.20023 0.10154 0.01660 0.06621 120 3PX -0.00161 -0.00855 -0.00012 -0.07719 0.11769 121 3PY 0.05947 0.16376 -0.09574 -0.04538 -0.06583 122 3PZ -0.00231 0.00172 0.05069 0.03230 -0.11336 123 4XX 0.00024 -0.00058 -0.00017 0.00300 -0.00123 124 4YY 0.00881 0.02013 -0.01241 -0.00625 -0.00371 125 4ZZ 0.00042 -0.00130 0.00135 0.00099 -0.00093 126 4XY 0.00064 -0.00161 0.00064 -0.00854 0.01330 127 4XZ 0.00027 0.00109 -0.00098 -0.00141 0.00314 128 4YZ 0.00075 0.00105 0.00576 0.00308 -0.01286 129 13 C 1S -0.01038 0.00217 0.01703 0.00615 0.00017 130 2S 0.02365 -0.00457 -0.03780 -0.01290 0.00230 131 2PX 0.16505 0.00894 0.00535 0.09893 0.15888 132 2PY -0.01961 0.00923 0.00039 0.04666 -0.02976 133 2PZ -0.00473 0.01588 0.19863 0.03519 -0.06979 134 3S 0.02180 -0.00815 -0.07294 -0.03196 -0.01265 135 3PX 0.07662 -0.00189 -0.02396 0.04170 0.07930 136 3PY -0.00826 0.01247 0.00372 0.01671 -0.00739 137 3PZ 0.00915 0.00727 0.08718 0.02441 -0.01355 138 4XX 0.00277 0.00111 0.00945 0.00350 0.00023 139 4YY -0.00260 -0.00001 -0.00311 0.00036 0.00498 140 4ZZ -0.00032 -0.00051 -0.00115 -0.00205 -0.00544 141 4XY 0.00023 0.00133 0.00021 -0.00476 0.00272 142 4XZ 0.00748 0.00037 -0.00227 0.00480 0.00961 143 4YZ 0.00002 0.00020 0.00201 -0.00468 0.00034 144 14 H 1S 0.10120 0.00856 0.04816 0.06043 0.06813 145 2S 0.07177 0.01297 0.07637 0.05349 0.04030 146 15 H 1S -0.06349 0.00158 0.07379 -0.03067 -0.10882 147 2S -0.05604 -0.00056 0.06123 -0.02698 -0.09679 148 16 C 1S -0.00345 0.00923 0.01830 -0.02093 -0.00351 149 2S 0.00498 -0.01879 -0.03930 0.04541 0.00157 150 2PX 0.03829 0.02948 0.00438 -0.06997 0.08390 151 2PY -0.03263 0.02603 0.13400 -0.02854 0.09944 152 2PZ -0.07526 0.02225 -0.04542 -0.01137 0.07396 153 3S 0.02969 -0.04612 -0.07159 0.08656 0.02674 154 3PX 0.01882 0.02702 0.02847 -0.04835 0.04580 155 3PY -0.01615 0.00937 0.05385 -0.01528 0.02741 156 3PZ -0.03754 0.00686 -0.00459 -0.00177 0.02780 157 4XX -0.00231 0.00139 0.00187 -0.00082 -0.00386 158 4YY -0.00127 0.00092 0.00199 -0.00237 0.00954 159 4ZZ 0.00384 -0.00093 0.00126 0.00034 -0.00486 160 4XY -0.00049 0.00071 0.00705 0.00466 -0.00006 161 4XZ 0.00230 -0.00010 -0.00242 0.00349 0.00168 162 4YZ 0.00124 0.00005 0.00731 0.00255 0.00134 163 17 H 1S -0.02415 0.01181 0.06139 -0.00296 0.08314 164 2S -0.02566 0.02649 0.06601 -0.02091 0.07192 165 18 C 1S 0.00408 -0.00682 -0.01278 -0.00993 -0.00474 166 2S -0.00733 0.01237 0.02627 0.02797 0.00992 167 2PX 0.07199 -0.03432 0.03628 0.11713 -0.07136 168 2PY -0.03528 -0.02620 -0.18345 -0.14682 -0.12618 169 2PZ -0.03822 -0.01716 0.04760 0.10898 -0.01915 170 3S -0.01779 0.03181 0.05735 0.00371 0.00562 171 3PX 0.02915 -0.00405 0.02619 0.02149 -0.02412 172 3PY -0.01112 -0.00728 -0.05168 -0.05023 -0.03982 173 3PZ -0.02835 0.00386 0.02202 0.01987 -0.00322 174 4XX 0.00290 -0.00221 -0.00636 -0.00192 -0.00531 175 4YY 0.00005 0.00166 0.00590 0.00010 0.00602 176 4ZZ -0.00338 -0.00029 -0.00557 -0.00429 -0.00212 177 4XY -0.00053 -0.00289 0.00197 0.00860 -0.00160 178 4XZ -0.00309 0.00015 -0.00694 -0.00399 -0.00181 179 4YZ 0.00261 -0.00198 0.00109 0.00768 -0.00135 180 19 H 1S -0.03007 0.01884 -0.08634 -0.13436 -0.00545 181 2S -0.02531 0.01687 -0.08063 -0.13290 -0.00540 182 20 C 1S 0.00253 -0.00654 0.00573 0.01648 -0.01960 183 2S -0.00748 0.01303 -0.01246 -0.04004 0.04140 184 2PX 0.05038 -0.02226 -0.04464 0.09801 0.02298 185 2PY 0.01420 -0.00129 -0.07898 -0.15616 0.01529 186 2PZ -0.04374 -0.02419 -0.02858 0.04312 0.01989 187 3S 0.00194 0.03382 -0.01830 -0.05990 0.08098 188 3PX 0.02663 -0.01309 -0.00507 0.06402 0.00134 189 3PY 0.00790 -0.00186 -0.02361 -0.04940 0.01318 190 3PZ -0.02411 -0.00711 0.00027 0.01962 0.00855 191 4XX -0.00131 -0.00098 0.00140 -0.00166 -0.00267 192 4YY -0.00096 -0.00064 -0.00241 0.00816 0.00203 193 4ZZ 0.00332 0.00108 0.00360 -0.00129 -0.00226 194 4XY 0.00263 -0.00204 -0.00840 -0.00141 -0.00062 195 4XZ 0.00266 0.00024 0.00036 -0.00093 0.00408 196 4YZ -0.00096 -0.00117 -0.00561 -0.00654 -0.00240 197 21 H 1S -0.01522 0.00182 0.03360 0.09787 0.01878 198 2S -0.01285 -0.00945 0.03664 0.10154 -0.00037 199 22 C 1S -0.00175 0.00289 -0.01427 -0.00786 -0.00705 200 2S 0.00289 -0.00456 0.03269 0.01418 0.01913 201 2PX 0.04229 0.05346 0.09735 -0.06723 0.04033 202 2PY 0.01190 0.04972 0.19614 0.12061 0.14152 203 2PZ -0.05902 0.02809 0.05252 -0.07175 0.02047 204 3S 0.00880 -0.01626 0.04298 0.03550 0.00222 205 3PX 0.02503 0.01426 0.03157 -0.00736 0.00380 206 3PY 0.00280 0.01429 0.05487 0.03325 0.04907 207 3PZ -0.02971 -0.00020 0.01577 -0.01117 -0.00527 208 4XX 0.00218 -0.00047 -0.00603 -0.00508 -0.00275 209 4YY -0.00040 -0.00071 0.00234 0.00827 0.00067 210 4ZZ -0.00258 -0.00044 -0.00385 -0.00475 -0.00190 211 4XY 0.00263 -0.00407 -0.00565 0.00446 -0.00509 212 4XZ -0.00238 -0.00168 -0.00592 -0.00427 -0.00188 213 4YZ -0.00148 -0.00279 -0.00543 0.00192 -0.00411 214 23 H 1S -0.00170 -0.05472 -0.12271 0.01093 -0.07594 215 2S -0.00056 -0.04896 -0.11915 0.01138 -0.07522 36 37 38 39 40 O O O O O Eigenvalues -- -0.39072 -0.38492 -0.38135 -0.37763 -0.35879 1 1 C 1S 0.00166 0.00101 -0.00452 -0.00158 -0.00769 2 2S -0.00291 -0.00498 0.00938 0.00492 0.01774 3 2PX -0.11060 0.02896 0.01994 -0.09406 -0.04928 4 2PY 0.10813 -0.09923 -0.01008 -0.07021 0.04486 5 2PZ 0.06463 0.20515 -0.11587 -0.10586 -0.03661 6 3S -0.00184 0.01731 0.01348 -0.00785 0.03768 7 3PX -0.03236 -0.03250 0.02617 -0.01865 -0.01862 8 3PY -0.01717 0.02372 0.02962 0.00786 0.00872 9 3PZ 0.03111 0.09683 -0.05373 -0.03061 -0.01840 10 4XX 0.00566 -0.00439 -0.00173 -0.00431 0.00114 11 4YY -0.00617 0.00672 0.00123 0.00508 -0.00097 12 4ZZ 0.00526 -0.00462 -0.00215 -0.00388 0.00047 13 4XY 0.00444 0.00046 -0.00563 -0.00263 0.00369 14 4XZ 0.00494 -0.00037 -0.00333 -0.00388 0.00050 15 4YZ -0.00246 -0.00896 0.00411 0.00229 0.00255 16 2 C 1S 0.00816 -0.01639 0.00209 -0.00020 0.01861 17 2S -0.02279 0.03503 -0.00108 0.00437 -0.03252 18 2PX 0.02485 -0.11488 0.06137 0.08498 0.04633 19 2PY -0.16223 0.08399 0.08871 0.12589 -0.03860 20 2PZ 0.02553 0.00751 0.05324 0.10612 0.03480 21 3S -0.00015 0.02847 -0.01186 0.00099 -0.10368 22 3PX 0.01456 -0.09358 0.01749 0.03784 0.01404 23 3PY -0.05187 0.03994 0.01848 0.02850 -0.04516 24 3PZ 0.02499 -0.01552 0.01507 0.03321 -0.00003 25 4XX 0.00507 -0.00587 0.00410 0.00015 0.00424 26 4YY -0.00728 0.00244 0.00322 0.00576 0.00038 27 4ZZ 0.00389 0.00297 -0.00880 -0.00850 -0.00234 28 4XY -0.00068 0.00724 -0.00083 -0.00734 -0.00348 29 4XZ 0.00296 0.00049 -0.00266 -0.00433 -0.00025 30 4YZ -0.00173 -0.00056 0.00000 -0.00698 -0.00480 31 3 C 1S 0.01235 0.00812 -0.00438 -0.01483 -0.01430 32 2S -0.02935 -0.01483 0.00963 0.03240 0.02200 33 2PX 0.00533 0.10129 0.03800 -0.07300 -0.07182 34 2PY 0.16272 -0.09471 -0.08471 -0.11226 0.05595 35 2PZ -0.06788 0.01155 0.07533 -0.06959 -0.07766 36 3S -0.03544 -0.01619 0.02773 0.04070 0.09005 37 3PX 0.01656 0.07471 0.00812 -0.03889 -0.01918 38 3PY 0.05768 -0.02100 -0.03256 -0.05086 -0.01375 39 3PZ -0.01355 0.01753 0.03063 -0.03435 -0.01638 40 4XX 0.00412 -0.00140 0.00438 -0.00679 -0.00588 41 4YY -0.00693 0.00666 0.00215 0.00432 -0.00515 42 4ZZ 0.00501 -0.00693 -0.00847 0.00124 0.01118 43 4XY -0.00046 0.00606 -0.00024 -0.00958 -0.00195 44 4XZ 0.00345 -0.00138 -0.00047 -0.00078 -0.00099 45 4YZ -0.00494 0.00113 0.00115 -0.00376 -0.00601 46 4 C 1S -0.00173 0.00071 -0.00352 0.00660 0.00976 47 2S 0.00334 0.00028 0.00670 -0.01690 -0.02271 48 2PX 0.03106 -0.00175 -0.03070 0.15355 0.05559 49 2PY -0.12134 0.02499 0.02290 0.07329 0.02619 50 2PZ -0.01622 -0.19977 -0.03290 0.05695 0.05716 51 3S 0.01444 -0.02518 0.00912 -0.01915 -0.03800 52 3PX 0.01906 0.02750 0.00278 0.04531 0.01834 53 3PY 0.00931 0.01795 -0.02647 -0.00475 0.02579 54 3PZ -0.01874 -0.08944 -0.00692 0.02005 0.02641 55 4XX 0.00598 -0.00267 -0.00286 -0.00345 0.00125 56 4YY -0.00871 0.00187 0.00263 0.00505 -0.00195 57 4ZZ 0.00624 -0.00052 -0.00260 -0.00323 0.00160 58 4XY -0.00131 0.00360 0.00374 0.00437 0.00159 59 4XZ 0.00417 -0.00332 -0.00237 -0.00301 0.00093 60 4YZ -0.00302 -0.00996 -0.00009 0.00308 0.00314 61 5 C 1S 0.00329 -0.01130 0.00758 0.01029 0.00426 62 2S -0.00922 0.01842 -0.01795 -0.01643 -0.00740 63 2PX -0.04627 0.09172 0.05018 -0.06290 -0.02996 64 2PY 0.09978 -0.03847 -0.01001 -0.06554 0.00064 65 2PZ -0.00953 0.02159 0.01625 -0.06902 -0.01678 66 3S -0.00018 0.09943 -0.03923 -0.07778 -0.03081 67 3PX -0.03226 0.03576 0.02575 -0.01418 -0.01753 68 3PY 0.03022 -0.06588 -0.00658 0.02093 0.02406 69 3PZ -0.00990 -0.00108 0.01456 -0.02911 -0.00801 70 4XX 0.00300 -0.00232 0.00065 -0.00504 -0.00132 71 4YY -0.00368 -0.00052 -0.00063 0.00353 0.00175 72 4ZZ 0.00172 0.00202 0.00063 -0.00011 -0.00073 73 4XY 0.00018 0.00903 -0.00014 -0.00970 -0.00275 74 4XZ 0.00244 0.00215 -0.00037 -0.00364 -0.00161 75 4YZ -0.00262 0.00075 0.00105 -0.00616 -0.00113 76 6 C 1S -0.00128 0.01079 0.00619 -0.00776 -0.00809 77 2S -0.00130 -0.01616 -0.01515 0.01309 0.01679 78 2PX -0.00809 -0.08811 0.06290 0.11678 0.00959 79 2PY -0.10500 0.05049 0.01053 0.05707 -0.00516 80 2PZ 0.05154 -0.00795 -0.00271 0.05313 0.00007 81 3S 0.02142 -0.10478 -0.02649 0.04856 0.04662 82 3PX -0.02692 -0.02259 0.03517 0.05707 0.00613 83 3PY -0.02044 -0.04516 0.01240 0.05777 0.02063 84 3PZ 0.02186 0.01574 -0.00084 0.02657 -0.00313 85 4XX 0.00655 -0.00174 -0.00060 0.00003 0.00117 86 4YY -0.00396 0.00443 -0.00108 0.00021 -0.00158 87 4ZZ -0.00079 -0.00352 0.00242 -0.00008 0.00045 88 4XY -0.00304 0.00981 -0.00137 -0.00790 -0.00220 89 4XZ 0.00252 -0.00522 0.00073 0.00087 0.00168 90 4YZ -0.00339 0.00227 0.00077 -0.00555 -0.00144 91 7 H 1S 0.02157 0.01988 -0.07111 -0.12363 -0.04111 92 2S 0.03101 -0.00553 -0.06435 -0.11912 -0.03489 93 8 H 1S 0.07435 -0.06103 -0.06979 0.04143 0.09479 94 2S 0.08425 -0.04069 -0.06523 0.02597 0.09134 95 9 H 1S 0.00816 0.05258 0.01556 -0.09519 -0.02658 96 2S 0.01859 0.04623 0.01392 -0.09213 -0.02339 97 10 H 1S 0.05366 -0.08148 0.01809 0.06625 0.01865 98 2S 0.06155 -0.08320 0.01523 0.05368 0.01659 99 11 O 1S -0.01429 0.00646 0.00172 0.00933 0.00036 100 2S 0.02898 -0.01036 -0.00515 -0.01845 0.00163 101 2PX 0.04335 0.01187 -0.00579 0.13493 0.07213 102 2PY 0.14572 -0.07755 -0.04376 -0.09705 -0.00255 103 2PZ -0.05934 -0.22794 -0.02269 0.08463 0.07934 104 3S 0.05260 -0.04102 0.00683 -0.03748 -0.01302 105 3PX 0.02603 0.00846 -0.00433 0.08346 0.04667 106 3PY 0.08523 -0.04204 -0.03070 -0.05464 0.00134 107 3PZ -0.03746 -0.14410 -0.01429 0.05354 0.04936 108 4XX 0.00102 0.00057 -0.00148 -0.00135 -0.00007 109 4YY -0.00767 0.00620 0.00213 0.00532 0.00098 110 4ZZ 0.00074 -0.00173 -0.00149 0.00047 0.00172 111 4XY -0.00325 -0.00085 0.00132 -0.00919 -0.00412 112 4XZ 0.00110 0.00102 -0.00011 -0.00030 0.00026 113 4YZ 0.00377 0.01525 0.00164 -0.00522 -0.00485 114 12 O 1S -0.02012 0.00980 0.00404 0.00828 -0.00286 115 2S 0.04064 -0.02246 -0.00956 -0.01627 0.00488 116 2PX -0.06378 -0.01840 0.03937 -0.08591 -0.05786 117 2PY -0.18725 0.07460 0.06567 0.09627 -0.04464 118 2PZ 0.03870 0.24869 -0.11811 -0.08385 -0.06035 119 3S 0.08040 -0.02202 -0.00661 -0.03063 0.01303 120 3PX -0.04074 -0.01128 0.02388 -0.05233 -0.03713 121 3PY -0.10675 0.04564 0.04182 0.05846 -0.02738 122 3PZ 0.02408 0.15584 -0.07314 -0.05315 -0.03731 123 4XX 0.00183 -0.00161 -0.00146 0.00032 0.00128 124 4YY -0.01202 0.00180 0.00442 0.00552 -0.00288 125 4ZZ 0.00131 0.00165 -0.00252 -0.00199 -0.00063 126 4XY -0.00451 -0.00108 0.00194 -0.00636 -0.00308 127 4XZ -0.00033 -0.00263 0.00112 -0.00004 0.00001 128 4YZ 0.00266 0.01666 -0.00785 -0.00576 -0.00369 129 13 C 1S -0.01296 0.00649 0.00835 0.00843 -0.00522 130 2S 0.02542 -0.01474 -0.02234 -0.01833 0.01148 131 2PX 0.05726 0.03791 0.16652 0.03185 -0.02786 132 2PY -0.07005 0.08499 0.09994 -0.12503 0.32356 133 2PZ -0.02162 0.03281 0.23551 0.05025 -0.08212 134 3S 0.07866 -0.03294 -0.03795 -0.04404 0.02236 135 3PX 0.01802 0.02168 0.08456 0.02085 -0.01098 136 3PY -0.02120 0.04891 0.04642 -0.04272 0.17758 137 3PZ -0.02559 0.01521 0.11221 0.02774 -0.04159 138 4XX 0.00210 0.00243 0.01613 0.00236 -0.00386 139 4YY -0.00437 -0.00009 -0.01386 0.00252 -0.00037 140 4ZZ 0.00151 -0.00132 0.00311 -0.00397 0.00281 141 4XY 0.00334 -0.00113 -0.00195 0.00551 -0.00078 142 4XZ 0.00629 0.00067 0.00601 0.00030 -0.00301 143 4YZ 0.00597 0.00018 -0.00254 0.00740 -0.01216 144 14 H 1S 0.04900 0.02519 0.16352 0.02222 -0.03916 145 2S 0.04815 0.02292 0.14216 0.01600 -0.03976 146 15 H 1S -0.03037 -0.00082 0.03883 -0.00870 0.00450 147 2S -0.03430 0.00448 0.03764 -0.00187 0.00187 148 16 C 1S 0.01425 0.00775 0.00644 0.01249 0.00238 149 2S -0.02596 -0.01923 -0.01057 -0.03458 0.00197 150 2PX -0.01142 0.01832 -0.11549 0.09216 0.16731 151 2PY 0.04034 0.11732 -0.04817 0.25625 -0.17201 152 2PZ -0.04919 0.13570 -0.14637 0.00671 0.22025 153 3S -0.07785 -0.02378 -0.03609 -0.03268 -0.05123 154 3PX -0.00629 -0.00934 -0.03602 0.03054 0.08201 155 3PY 0.03616 0.03846 -0.02385 0.09137 -0.03904 156 3PZ -0.04320 0.06471 -0.05243 -0.00133 0.09976 157 4XX -0.00025 -0.00461 0.00827 -0.00667 -0.00436 158 4YY 0.00193 0.00794 -0.01309 0.01521 -0.00671 159 4ZZ 0.00100 -0.00226 0.00386 -0.00370 0.01126 160 4XY -0.00235 -0.00167 -0.00010 -0.00175 -0.00421 161 4XZ 0.00256 0.00175 0.00809 -0.00360 -0.00345 162 4YZ -0.00212 0.00192 0.00508 0.00820 -0.01074 163 17 H 1S 0.00170 0.08684 -0.07219 0.15946 -0.08099 164 2S 0.00543 0.07330 -0.05968 0.14425 -0.08743 165 18 C 1S 0.01296 -0.00160 -0.01940 0.01173 0.00011 166 2S -0.03147 0.00264 0.04128 -0.02526 -0.01173 167 2PX -0.00743 -0.09912 0.17548 -0.10605 -0.16698 168 2PY 0.18797 -0.02830 0.10254 -0.08479 -0.02533 169 2PZ -0.07663 -0.02463 0.03550 -0.05169 -0.09907 170 3S -0.03982 -0.00325 0.09560 -0.05580 0.08145 171 3PX 0.01696 -0.04129 0.08647 -0.03717 -0.03394 172 3PY 0.07303 -0.00591 0.03766 -0.01416 -0.06083 173 3PZ -0.02479 -0.00469 0.01696 -0.02156 -0.01255 174 4XX 0.00383 -0.00550 0.00359 -0.00533 -0.00134 175 4YY -0.00041 0.00511 -0.00290 0.00915 -0.00169 176 4ZZ 0.00257 0.00148 -0.00422 -0.00176 0.00497 177 4XY -0.00732 -0.00618 -0.00193 -0.00167 -0.01305 178 4XZ 0.00370 0.00047 0.00023 -0.00515 0.00467 179 4YZ -0.00502 -0.00254 0.00120 -0.00380 -0.00887 180 19 H 1S 0.09420 0.04409 -0.02062 0.01681 0.11199 181 2S 0.09926 0.03958 -0.02358 0.01827 0.13170 182 20 C 1S -0.00824 -0.00687 0.01043 -0.01825 -0.00494 183 2S 0.02765 0.01316 -0.02231 0.04020 0.00271 184 2PX -0.10118 -0.04089 -0.15258 -0.06458 -0.09813 185 2PY 0.22820 0.00437 -0.13106 0.13423 -0.16321 186 2PZ -0.13705 -0.13423 -0.18835 0.00458 -0.14444 187 3S -0.00291 0.03534 -0.02933 0.08017 0.06800 188 3PX -0.02310 -0.00056 -0.06484 -0.02352 -0.05480 189 3PY 0.05591 0.01059 -0.03782 0.06545 -0.03726 190 3PZ -0.05761 -0.05517 -0.07386 0.01938 -0.07883 191 4XX 0.00781 0.00384 0.00622 0.00386 -0.00012 192 4YY -0.01498 -0.00545 -0.00716 -0.00939 0.00756 193 4ZZ 0.00286 0.00081 0.00271 0.00004 -0.00737 194 4XY 0.00288 -0.00222 -0.00117 -0.00183 -0.00422 195 4XZ 0.00492 0.00028 0.00734 0.00332 -0.00022 196 4YZ 0.00909 -0.00334 -0.00823 0.00282 -0.00972 197 21 H 1S -0.17262 -0.02592 0.01182 -0.07152 0.07918 198 2S -0.15532 -0.01741 0.01270 -0.07344 0.08467 199 22 C 1S -0.00543 -0.00568 -0.00895 -0.02025 0.00806 200 2S 0.01024 0.01552 0.02436 0.04860 -0.00601 201 2PX 0.13351 0.11644 0.18331 0.07199 0.09947 202 2PY -0.18208 0.05113 -0.10213 0.09109 0.02064 203 2PZ 0.07131 0.05545 0.06832 0.08838 0.06016 204 3S 0.04906 0.02096 0.01331 0.06600 -0.11984 205 3PX 0.06239 0.03988 0.07213 0.00637 -0.00182 206 3PY -0.04963 0.01211 -0.06489 0.04062 -0.03855 207 3PZ 0.02878 0.01262 0.01898 0.03066 0.00142 208 4XX 0.00836 0.00113 0.00222 -0.00165 -0.00015 209 4YY -0.01033 -0.00270 -0.00051 -0.00473 0.00030 210 4ZZ 0.00216 -0.00238 -0.00386 0.00070 -0.00048 211 4XY -0.00075 -0.00931 -0.00206 -0.00638 -0.01319 212 4XZ 0.00624 -0.00204 -0.00212 0.00119 -0.00228 213 4YZ -0.00006 -0.00450 -0.00456 -0.00482 -0.00838 214 23 H 1S 0.00613 -0.08784 -0.04720 -0.07793 -0.09433 215 2S 0.01061 -0.08931 -0.05426 -0.08861 -0.11084 41 42 43 44 45 O O O O O Eigenvalues -- -0.34262 -0.29203 -0.28783 -0.25676 -0.24929 1 1 C 1S 0.00346 0.00217 -0.00197 -0.00045 0.00143 2 2S -0.00841 -0.00946 0.00536 -0.00013 0.00114 3 2PX 0.00276 -0.02305 -0.02426 -0.02264 -0.09246 4 2PY -0.03654 -0.01407 0.00451 -0.00116 -0.00684 5 2PZ 0.00874 0.00965 0.05360 -0.01391 -0.05104 6 3S -0.01549 0.00589 -0.00261 0.00455 -0.03396 7 3PX 0.00300 -0.01423 -0.01601 0.05191 0.01537 8 3PY -0.00015 0.00925 -0.00881 0.00786 -0.02805 9 3PZ 0.01856 0.01549 0.04760 0.02957 0.00463 10 4XX -0.00716 0.00677 0.00056 0.00499 0.01246 11 4YY 0.00372 0.00143 0.00376 -0.00282 -0.00591 12 4ZZ 0.00291 -0.00989 -0.00385 -0.00237 -0.00538 13 4XY -0.00276 0.00196 0.01295 -0.01962 -0.03124 14 4XZ 0.00112 -0.00426 0.00413 -0.00161 -0.00400 15 4YZ -0.00202 -0.01094 -0.01633 -0.00941 -0.01230 16 2 C 1S -0.00103 -0.00359 0.00045 -0.00731 -0.04272 17 2S 0.00766 0.00492 0.00423 0.01416 0.07795 18 2PX 0.07089 -0.01302 0.03399 0.04528 0.02772 19 2PY 0.07823 0.02123 -0.03016 -0.12041 -0.10492 20 2PZ -0.09635 0.10343 -0.11539 0.03751 0.15341 21 3S -0.01379 0.03372 -0.01610 0.04670 0.30914 22 3PX 0.05680 -0.02194 0.04266 0.03174 0.01111 23 3PY 0.02784 0.02229 -0.03315 -0.07890 -0.00562 24 3PZ -0.06152 0.05520 -0.08793 0.02840 0.11094 25 4XX -0.00421 0.00356 -0.00439 0.00296 -0.00130 26 4YY 0.00289 -0.00029 0.00159 -0.00477 -0.00462 27 4ZZ 0.00200 -0.00232 0.00166 0.00264 -0.00196 28 4XY 0.00357 0.00334 -0.00155 0.00448 -0.00776 29 4XZ 0.00099 -0.00503 0.00586 -0.00049 0.00034 30 4YZ -0.00383 -0.00915 0.00710 0.00077 -0.00235 31 3 C 1S 0.00326 0.01538 -0.01848 -0.01934 0.01379 32 2S -0.00399 -0.02666 0.03798 0.03531 -0.02413 33 2PX 0.12629 0.09508 -0.06698 0.14508 -0.17337 34 2PY -0.06818 -0.02045 0.03058 0.14515 0.03845 35 2PZ -0.19077 -0.14309 0.13544 0.03764 -0.01049 36 3S -0.01309 -0.09184 0.09800 0.15549 -0.13718 37 3PX 0.08801 0.06500 -0.03442 0.10172 -0.11234 38 3PY -0.04127 0.00281 0.00904 0.05617 0.09202 39 3PZ -0.10642 -0.11912 0.07038 0.02222 0.01446 40 4XX -0.00792 -0.00290 0.00271 0.00306 -0.00223 41 4YY 0.00283 0.00283 -0.00186 -0.00595 0.00116 42 4ZZ 0.00521 -0.00003 -0.00049 0.00010 0.00606 43 4XY -0.00138 0.00202 -0.00290 0.00212 -0.00371 44 4XZ 0.00557 0.00622 -0.00552 0.00258 -0.00130 45 4YZ -0.00221 -0.00584 0.00777 -0.00071 -0.00769 46 4 C 1S 0.00217 -0.00655 0.00582 -0.00386 0.00295 47 2S -0.00519 0.01258 -0.01526 0.00992 -0.00616 48 2PX -0.03164 -0.03035 -0.01080 -0.09289 0.09018 49 2PY 0.03216 -0.01468 0.01685 -0.00885 0.00221 50 2PZ 0.05309 0.04215 0.00025 -0.04966 0.05957 51 3S -0.01415 0.03077 -0.01836 0.00826 -0.00498 52 3PX -0.01657 -0.02826 0.00862 0.03496 0.02180 53 3PY 0.00970 -0.01602 -0.00213 0.00494 0.00666 54 3PZ 0.04301 0.03882 0.01720 0.02084 0.01416 55 4XX -0.01031 -0.00070 0.01024 0.00347 0.00147 56 4YY 0.00476 0.00349 -0.00067 -0.00119 -0.00149 57 4ZZ 0.00532 -0.00402 -0.00960 -0.00232 0.00144 58 4XY -0.00120 -0.01717 0.00361 0.03225 -0.01893 59 4XZ 0.00430 0.00300 -0.00563 -0.00084 0.00044 60 4YZ 0.00716 0.01860 0.00960 0.01885 -0.01425 61 5 C 1S 0.00221 -0.00426 0.00705 0.02383 -0.02893 62 2S -0.00675 0.01026 -0.01453 -0.04911 0.06127 63 2PX -0.05210 0.11228 0.15494 0.09274 -0.08689 64 2PY -0.01838 0.00346 -0.02650 -0.14470 0.00781 65 2PZ 0.10367 -0.20909 -0.18006 0.08472 -0.07750 66 3S -0.00411 0.01934 -0.05663 -0.16330 0.20468 67 3PX -0.03789 0.08160 0.10960 0.05139 -0.03797 68 3PY -0.00981 -0.01338 -0.00008 -0.05443 -0.04802 69 3PZ 0.06745 -0.14062 -0.13318 0.04931 -0.03083 70 4XX 0.00087 -0.00044 -0.00162 -0.00130 -0.00146 71 4YY 0.00038 -0.00098 0.00129 0.00394 -0.00162 72 4ZZ -0.00155 0.00045 0.00056 -0.00084 -0.00167 73 4XY 0.00130 -0.00825 -0.00377 0.00094 -0.00880 74 4XZ -0.00172 0.00102 -0.00068 -0.00144 -0.00115 75 4YZ -0.00234 0.00985 0.00865 -0.00110 -0.00451 76 6 C 1S 0.00275 0.00708 -0.00434 0.00887 0.03125 77 2S -0.00749 -0.01462 0.01035 -0.01775 -0.06475 78 2PX -0.04101 0.16270 0.09859 0.03195 0.12108 79 2PY 0.01760 0.01246 0.01611 0.12532 0.06874 80 2PZ 0.09186 -0.18849 -0.19229 0.04563 0.04864 81 3S -0.01525 -0.05159 0.02703 -0.06507 -0.22287 82 3PX -0.02280 0.11130 0.06783 0.02873 0.06356 83 3PY 0.00556 -0.00099 0.02064 0.07023 -0.02618 84 3PZ 0.05787 -0.13942 -0.12921 0.03489 0.00980 85 4XX -0.00013 -0.00084 -0.00086 -0.00262 0.00104 86 4YY 0.00042 0.00078 0.00034 0.00303 0.00373 87 4ZZ -0.00056 0.00060 -0.00030 -0.00149 -0.00013 88 4XY -0.00244 0.00434 0.00831 0.00340 -0.00683 89 4XZ -0.00139 0.00043 -0.00007 -0.00204 -0.00131 90 4YZ 0.00377 -0.01035 -0.00900 0.00420 -0.00401 91 7 H 1S 0.00753 -0.06539 0.07087 0.01784 -0.03221 92 2S -0.00160 -0.06898 0.04784 0.00451 -0.08781 93 8 H 1S 0.07050 0.05589 -0.05399 0.01036 0.05248 94 2S 0.06089 0.04500 -0.08029 -0.02333 0.07867 95 9 H 1S -0.00396 -0.00596 0.00474 -0.00442 -0.05598 96 2S -0.00241 -0.00858 0.01258 0.03621 -0.10058 97 10 H 1S -0.00271 0.01405 -0.01474 -0.03398 0.03583 98 2S -0.00349 0.02064 -0.01577 -0.01939 0.08437 99 11 O 1S 0.00135 0.00018 -0.00051 0.00002 0.00046 100 2S -0.00120 -0.00395 0.00032 0.00153 -0.00065 101 2PX -0.05829 -0.22112 0.06838 0.42077 -0.18348 102 2PY -0.01888 0.04967 0.00166 -0.00745 0.01095 103 2PZ 0.11737 0.22277 0.11043 0.24826 -0.14166 104 3S -0.00936 0.01184 0.00742 -0.00698 -0.00569 105 3PX -0.03830 -0.15743 0.04649 0.30293 -0.13553 106 3PY -0.01003 0.03092 -0.00023 -0.00358 0.00890 107 3PZ 0.07603 0.15926 0.07761 0.17800 -0.10676 108 4XX -0.00049 0.00067 0.00029 -0.00170 0.00141 109 4YY 0.00037 -0.00433 -0.00028 0.00087 -0.00027 110 4ZZ 0.00192 0.00069 -0.00062 0.00215 -0.00053 111 4XY 0.00369 0.01023 -0.00235 -0.01397 0.00499 112 4XZ -0.00060 -0.00194 -0.00075 0.00063 0.00006 113 4YZ -0.00660 -0.01098 -0.00469 -0.00838 0.00427 114 12 O 1S 0.00224 -0.00020 0.00029 -0.00023 0.00085 115 2S -0.00318 -0.00136 -0.00168 0.00032 0.00035 116 2PX -0.00188 -0.02152 -0.14908 0.29141 0.40207 117 2PY 0.03991 -0.00954 -0.06234 0.02650 0.03517 118 2PZ 0.03595 0.11492 0.21951 0.14198 0.15556 119 3S -0.00986 0.00916 0.00023 0.00257 -0.01595 120 3PX -0.00057 -0.01647 -0.10620 0.20565 0.29281 121 3PY 0.02385 -0.00519 -0.04273 0.01913 0.02311 122 3PZ 0.02174 0.08287 0.15402 0.09922 0.10962 123 4XX -0.00067 0.00056 0.00184 -0.00256 -0.00176 124 4YY 0.00198 -0.00144 -0.00463 0.00160 0.00291 125 4ZZ 0.00079 -0.00061 0.00213 0.00081 0.00136 126 4XY -0.00033 -0.00146 -0.00684 0.01043 0.01346 127 4XZ -0.00026 -0.00163 -0.00211 0.00040 0.00089 128 4YZ 0.00176 0.00539 0.01065 0.00504 0.00460 129 13 C 1S -0.00246 -0.01125 0.00188 0.00016 0.00944 130 2S 0.00088 0.02587 -0.01021 0.00308 -0.02758 131 2PX 0.18971 0.01913 0.08154 -0.01256 0.01018 132 2PY 0.01808 0.02676 -0.02688 -0.00768 0.03209 133 2PZ -0.13972 -0.01436 0.02458 0.00629 0.03791 134 3S 0.02991 0.04433 0.02149 -0.01088 -0.01481 135 3PX 0.07166 0.01712 0.03238 -0.00334 0.00183 136 3PY 0.01181 0.02475 -0.02688 -0.00735 0.02749 137 3PZ -0.10441 0.03050 0.01209 0.00682 -0.01420 138 4XX 0.00374 -0.00171 0.00584 -0.00005 0.00293 139 4YY 0.00329 0.00067 -0.00351 -0.00008 -0.00394 140 4ZZ -0.00934 0.00017 -0.00180 0.00116 0.00153 141 4XY -0.00114 -0.00759 0.00768 -0.00219 -0.00035 142 4XZ 0.02183 0.00176 0.00583 -0.00097 -0.00175 143 4YZ -0.00352 0.00359 -0.00417 0.00183 -0.00051 144 14 H 1S 0.10430 0.00527 0.05391 -0.00768 0.00788 145 2S 0.13440 -0.04788 0.02947 -0.00876 0.02099 146 15 H 1S -0.17254 -0.00397 -0.03655 0.01186 0.01647 147 2S -0.16428 -0.02443 -0.03446 0.01197 0.04786 148 16 C 1S 0.00082 0.01179 -0.00841 0.00097 0.00373 149 2S 0.00677 -0.02877 0.01803 -0.00299 -0.00500 150 2PX -0.18140 -0.13633 0.10458 -0.03539 0.03917 151 2PY -0.02591 0.02494 -0.04701 0.01385 -0.01909 152 2PZ 0.14090 0.09891 -0.11100 0.00557 -0.03914 153 3S -0.04378 -0.03172 0.02730 0.01978 -0.04400 154 3PX -0.08411 -0.07076 0.09516 -0.02675 0.01438 155 3PY 0.01277 -0.02274 -0.00180 0.01925 -0.00740 156 3PZ 0.07123 0.04557 -0.06231 0.02287 -0.04049 157 4XX 0.00422 -0.00526 0.00926 0.00207 0.00553 158 4YY 0.00039 0.00436 -0.00759 -0.00046 -0.00488 159 4ZZ -0.00746 -0.00066 -0.00125 -0.00155 0.00120 160 4XY 0.00123 0.00209 -0.00221 0.00195 -0.00098 161 4XZ 0.00852 0.00592 -0.00417 0.00086 -0.00565 162 4YZ -0.00559 -0.00072 -0.00079 -0.00128 -0.00062 163 17 H 1S -0.00194 0.02589 -0.04845 0.00032 -0.02823 164 2S -0.00070 0.07985 -0.07105 -0.03971 -0.01649 165 18 C 1S -0.01119 -0.00252 -0.00387 -0.00369 0.00008 166 2S 0.02530 0.00747 0.00475 0.01029 -0.00354 167 2PX -0.03745 0.05742 -0.05309 0.02434 -0.09116 168 2PY 0.08571 0.00571 0.02493 0.00392 0.01593 169 2PZ 0.19257 -0.01790 0.07129 0.00320 0.10949 170 3S 0.04502 -0.01511 0.05769 -0.00173 0.01374 171 3PX -0.03072 0.02100 -0.01825 0.00820 -0.06267 172 3PY 0.04213 0.01284 0.00776 0.01545 0.00471 173 3PZ 0.10952 -0.02067 0.06282 -0.00576 0.08462 174 4XX -0.00336 -0.00378 0.00347 -0.00096 0.00136 175 4YY -0.00241 0.00143 -0.00232 0.00049 -0.00188 176 4ZZ 0.00487 0.00141 -0.00151 -0.00016 -0.00031 177 4XY 0.00426 -0.00256 0.00387 -0.00028 0.00418 178 4XZ 0.00540 0.00216 -0.00109 0.00115 -0.00228 179 4YZ -0.00273 0.00785 -0.00929 0.00247 -0.00658 180 19 H 1S -0.01221 -0.01432 0.01070 -0.00763 -0.00049 181 2S -0.01101 -0.01989 0.01532 -0.01639 0.00415 182 20 C 1S -0.00119 -0.00973 0.01533 -0.00526 0.00699 183 2S 0.00918 0.01691 -0.02951 0.00998 -0.01566 184 2PX -0.06231 0.13753 -0.16944 0.05479 -0.00473 185 2PY 0.00263 0.02331 -0.01931 0.01242 -0.02363 186 2PZ 0.05404 -0.10983 0.10400 -0.04141 -0.03506 187 3S -0.03791 0.05109 -0.07691 0.02592 -0.02153 188 3PX -0.02204 0.10874 -0.10837 0.04446 0.00039 189 3PY -0.02299 0.01609 -0.00306 -0.00362 -0.03495 190 3PZ 0.03665 -0.07481 0.05755 -0.02131 -0.00341 191 4XX 0.00534 -0.00373 0.00738 -0.00113 0.00972 192 4YY 0.00240 -0.00042 -0.00142 -0.00095 -0.00339 193 4ZZ -0.00940 0.00359 -0.00579 0.00190 -0.00365 194 4XY 0.00146 0.00291 -0.00231 0.00009 -0.00127 195 4XZ 0.00478 0.00062 0.00121 -0.00016 -0.00576 196 4YZ 0.00062 -0.00027 0.00087 0.00117 -0.00021 197 21 H 1S 0.00775 -0.01766 0.00447 -0.01109 -0.00947 198 2S -0.00079 -0.01612 0.03485 -0.03484 -0.04395 199 22 C 1S -0.00381 0.00389 -0.00790 0.00035 -0.00266 200 2S 0.00786 -0.00967 0.01848 -0.00344 0.00507 201 2PX -0.07730 0.06829 -0.07747 0.02670 -0.09290 202 2PY -0.04712 -0.01244 -0.00701 -0.00065 0.00607 203 2PZ 0.14465 -0.14131 0.19760 -0.05064 0.13874 204 3S 0.02836 0.00611 0.00941 0.02153 0.01824 205 3PX -0.03728 0.05935 -0.07374 0.03219 -0.07023 206 3PY -0.01844 -0.00035 -0.01563 0.00819 -0.00456 207 3PZ 0.09238 -0.08473 0.12376 -0.02981 0.10344 208 4XX -0.00209 0.00532 -0.00629 0.00173 0.00004 209 4YY 0.00217 0.00000 0.00042 0.00024 0.00064 210 4ZZ 0.00125 -0.00369 0.00355 -0.00186 -0.00170 211 4XY -0.00103 0.00291 -0.00331 0.00080 -0.00495 212 4XZ 0.00435 -0.00100 0.00189 0.00007 -0.00023 213 4YZ 0.00710 0.00125 0.00015 0.00116 0.00416 214 23 H 1S 0.01828 0.02200 -0.02206 0.00700 -0.00689 215 2S 0.02388 0.02837 -0.03170 0.01356 -0.01479 46 47 48 49 50 O V V V V Eigenvalues -- -0.23863 -0.09358 -0.03576 -0.00137 0.05128 1 1 C 1S -0.00824 0.00201 -0.00027 -0.01016 0.00719 2 2S 0.01890 -0.00504 -0.00788 0.02768 -0.03383 3 2PX -0.07228 -0.11157 0.08485 -0.12212 -0.04456 4 2PY 0.01402 -0.04218 0.02616 -0.00027 -0.04160 5 2PZ -0.06365 0.19143 -0.15470 0.11359 0.15861 6 3S 0.02913 -0.02349 0.02295 0.06768 0.01364 7 3PX -0.00549 -0.08763 0.10779 -0.10614 -0.11856 8 3PY 0.02247 -0.02749 -0.01781 0.00452 -0.12231 9 3PZ -0.00756 0.13113 -0.13969 0.13013 0.19036 10 4XX -0.00835 -0.00575 -0.01732 -0.00861 -0.01263 11 4YY 0.00438 -0.00595 0.00478 0.00068 0.00204 12 4ZZ 0.00161 0.01054 0.00974 0.00808 0.00931 13 4XY -0.01259 -0.01258 0.00317 -0.00805 -0.00507 14 4XZ 0.00565 0.00078 0.00570 0.00167 -0.00005 15 4YZ -0.02293 0.01976 -0.01107 0.00566 0.00225 16 2 C 1S 0.00138 -0.00678 0.03110 0.02063 0.02567 17 2S 0.00258 0.01142 -0.06913 -0.02477 -0.04960 18 2PX 0.27141 -0.04639 0.16351 0.11403 0.18034 19 2PY 0.03977 -0.02435 0.04579 0.04691 0.08231 20 2PZ -0.15542 0.02708 -0.16783 -0.06350 -0.17644 21 3S 0.02357 0.03355 -0.10146 -0.21289 -0.20071 22 3PX 0.18373 -0.04021 0.23211 0.11084 0.31504 23 3PY 0.07474 0.01171 0.05982 0.08881 0.16333 24 3PZ -0.14146 0.06475 -0.20597 -0.04365 -0.26051 25 4XX 0.00282 -0.01029 0.01500 -0.00142 -0.00433 26 4YY -0.00102 0.00171 -0.00215 0.00338 -0.00272 27 4ZZ -0.00522 0.00457 -0.00322 0.00373 0.01686 28 4XY -0.00236 0.00051 0.00120 -0.00523 0.01227 29 4XZ 0.00340 0.00919 -0.01707 0.01022 -0.00899 30 4YZ -0.00116 -0.00044 0.00126 0.00101 -0.00950 31 3 C 1S 0.02648 0.00650 -0.00842 -0.03547 0.02828 32 2S -0.04580 -0.00754 0.01384 0.06432 -0.04314 33 2PX 0.03229 0.03782 -0.05354 -0.11606 0.11764 34 2PY -0.06391 -0.01745 0.02204 0.02597 -0.03237 35 2PZ -0.04729 -0.00995 0.01853 0.08991 -0.04197 36 3S -0.19547 -0.04955 0.07150 0.23576 -0.34669 37 3PX 0.02452 0.03444 0.02196 -0.19364 0.13680 38 3PY -0.01965 0.01132 0.07044 0.04450 -0.08688 39 3PZ -0.05072 -0.05642 -0.05665 0.15528 0.02005 40 4XX 0.00582 0.00994 0.00722 -0.01731 -0.00600 41 4YY -0.00074 -0.00123 -0.00379 0.00048 -0.00045 42 4ZZ -0.00017 -0.00588 -0.00513 0.00960 0.01219 43 4XY -0.00973 0.00245 -0.00923 -0.00601 -0.01358 44 4XZ -0.00330 -0.00652 -0.01707 0.00878 0.00393 45 4YZ 0.00689 -0.00181 0.00579 0.00603 0.01570 46 4 C 1S 0.00009 -0.00395 0.01067 0.01014 0.00255 47 2S -0.00620 0.01058 -0.02600 -0.01753 -0.01108 48 2PX 0.03900 0.10452 0.14408 -0.06720 -0.13965 49 2PY 0.00601 -0.03714 0.00241 0.04497 0.03835 50 2PZ 0.01392 -0.20742 -0.15544 0.19984 0.28429 51 3S 0.02721 0.03389 -0.08773 -0.08953 0.02262 52 3PX 0.01120 0.09209 0.12914 -0.11077 -0.17200 53 3PY -0.03576 -0.03354 0.00058 0.02744 0.03800 54 3PZ 0.00443 -0.14363 -0.15823 0.18921 0.30454 55 4XX -0.00638 0.00747 0.00399 0.01513 0.00272 56 4YY 0.00258 0.00421 0.00127 -0.00332 0.00099 57 4ZZ 0.00140 -0.01047 -0.00537 -0.00870 -0.00259 58 4XY -0.00772 -0.01122 -0.00927 0.00229 0.00480 59 4XZ -0.00014 -0.00259 -0.00052 -0.00463 -0.00502 60 4YZ -0.00328 0.01973 0.01022 -0.00951 -0.00586 61 5 C 1S -0.00905 0.00150 -0.00360 -0.00646 0.00061 62 2S 0.01735 0.00084 0.00861 0.01549 0.00237 63 2PX -0.05235 0.14421 -0.00761 0.10240 0.11393 64 2PY -0.00439 -0.00670 0.01822 0.01041 -0.00852 65 2PZ 0.02790 -0.21307 -0.01943 -0.18472 -0.14482 66 3S 0.06830 -0.01670 0.00355 0.06717 -0.01784 67 3PX -0.02197 0.17052 0.01159 0.14964 0.17830 68 3PY -0.03817 -0.02525 0.01527 0.04427 0.01551 69 3PZ 0.03066 -0.23286 -0.05789 -0.23359 -0.20689 70 4XX -0.00150 -0.00566 -0.00991 0.00689 0.01171 71 4YY -0.00120 -0.00074 0.00044 0.00262 0.00158 72 4ZZ -0.00003 0.00797 0.00920 -0.00916 -0.01291 73 4XY -0.00307 0.01042 0.00817 -0.00268 -0.00467 74 4XZ 0.00049 0.00457 0.00535 -0.00602 -0.00669 75 4YZ -0.00380 -0.01360 -0.01235 -0.00148 0.00323 76 6 C 1S 0.02215 -0.00067 0.00241 0.00404 -0.00206 77 2S -0.04521 -0.00271 -0.00718 -0.00944 0.00107 78 2PX 0.05381 -0.14522 -0.10991 -0.01377 -0.00930 79 2PY 0.04521 -0.00699 -0.00337 0.01951 0.00768 80 2PZ 0.08838 0.21971 0.18018 0.05541 0.04394 81 3S -0.16336 0.00984 -0.01939 -0.01394 0.07097 82 3PX 0.02546 -0.16962 -0.14317 -0.04153 -0.04482 83 3PY -0.00524 -0.02949 0.02840 0.01474 0.00995 84 3PZ 0.05203 0.24175 0.20248 0.10505 0.05996 85 4XX 0.00019 0.00502 -0.00722 0.00809 0.00603 86 4YY 0.00123 0.00119 -0.00153 -0.00027 0.00173 87 4ZZ 0.00197 -0.00777 0.00830 -0.00761 -0.00838 88 4XY -0.00480 0.01012 -0.00304 0.00813 0.01092 89 4XZ 0.00168 -0.00380 0.00520 -0.00348 -0.00351 90 4YZ -0.00112 -0.01297 -0.00024 -0.01316 -0.01263 91 7 H 1S -0.00129 0.03133 -0.02293 0.02320 0.01026 92 2S -0.01505 0.07561 -0.05436 0.19646 0.08654 93 8 H 1S -0.02532 -0.03068 -0.04918 0.02847 0.01125 94 2S 0.00260 -0.07366 -0.21555 0.02886 0.24678 95 9 H 1S -0.01994 0.00805 0.00039 -0.01504 -0.00491 96 2S -0.03697 0.01796 -0.00217 -0.07577 -0.05203 97 10 H 1S 0.02818 -0.00811 0.00976 0.00301 -0.00774 98 2S 0.06494 -0.01650 0.04385 0.01214 -0.04474 99 11 O 1S -0.00167 0.00075 -0.00029 -0.00107 -0.00026 100 2S 0.00095 -0.00449 0.00116 0.00031 0.00174 101 2PX -0.10065 -0.13571 -0.10501 0.04733 0.08270 102 2PY -0.01265 0.03687 0.01522 -0.01427 -0.02846 103 2PZ -0.05229 0.23002 0.13072 -0.13129 -0.16836 104 3S 0.02499 0.00341 0.00145 0.02104 -0.00480 105 3PX -0.07705 -0.12086 -0.10668 0.06149 0.09513 106 3PY -0.01328 0.03066 0.01592 -0.02516 -0.02532 107 3PZ -0.03620 0.20547 0.13539 -0.14267 -0.19173 108 4XX -0.00129 0.00106 0.00130 0.00105 0.00174 109 4YY -0.00031 -0.00178 0.00053 -0.00021 -0.00167 110 4ZZ -0.00148 -0.00175 -0.00099 -0.00257 0.00022 111 4XY 0.00312 0.00146 -0.00070 -0.00013 0.00170 112 4XZ -0.00058 -0.00142 -0.00052 -0.00037 -0.00138 113 4YZ 0.00151 -0.00205 -0.00004 -0.00230 -0.00491 114 12 O 1S -0.00079 -0.00109 0.00090 -0.00087 0.00094 115 2S 0.00086 0.00393 0.00594 0.00153 0.01221 116 2PX 0.10386 0.14776 -0.06147 0.07590 0.04382 117 2PY -0.00427 0.05165 -0.01444 0.02278 0.03033 118 2PZ 0.25590 -0.22389 0.12014 -0.08843 -0.10417 119 3S 0.01195 0.00553 -0.04524 0.01146 -0.07500 120 3PX 0.07518 0.12932 -0.06946 0.07888 0.05807 121 3PY -0.00109 0.04602 -0.03338 0.02572 0.00436 122 3PZ 0.19315 -0.19872 0.12334 -0.09533 -0.12142 123 4XX -0.00231 -0.00164 0.00074 -0.00187 0.00270 124 4YY -0.00096 0.00191 0.00148 -0.00063 0.00200 125 4ZZ 0.00220 0.00106 0.00460 0.00152 0.00701 126 4XY 0.00189 0.00149 -0.00046 -0.00139 0.00057 127 4XZ -0.00069 0.00148 0.00025 0.00049 -0.00044 128 4YZ 0.00881 -0.00241 -0.00063 0.00031 0.00157 129 13 C 1S -0.01638 -0.00231 0.00059 0.00037 0.00348 130 2S 0.04655 0.00569 0.00562 -0.00706 -0.01154 131 2PX -0.00905 0.00629 0.01449 -0.02293 0.00695 132 2PY -0.00338 0.03224 -0.04460 -0.09129 0.04975 133 2PZ -0.07029 -0.00960 0.03002 0.00069 -0.02018 134 3S 0.03559 0.00862 -0.04377 0.03754 -0.00458 135 3PX -0.00138 0.00087 0.01918 -0.04615 0.04154 136 3PY 0.00641 -0.01123 -0.07316 -0.16628 0.14775 137 3PZ 0.01250 -0.00486 0.07818 -0.04015 -0.10304 138 4XX -0.00393 0.00053 -0.00416 0.00259 -0.00380 139 4YY 0.00523 0.00055 -0.00594 0.00355 -0.00431 140 4ZZ -0.00192 -0.00113 0.01137 -0.00681 0.00855 141 4XY 0.00673 0.00260 -0.00533 0.00027 -0.00594 142 4XZ 0.00291 0.00153 -0.00786 0.00521 -0.00805 143 4YZ -0.00495 -0.00377 0.00489 -0.00341 0.00891 144 14 H 1S -0.00906 0.00538 -0.01736 0.00907 -0.04125 145 2S -0.02946 0.00807 -0.08973 0.07552 -0.07526 146 15 H 1S -0.03302 -0.01337 0.06089 -0.03230 0.06881 147 2S -0.08921 -0.02801 0.13862 -0.08646 0.25666 148 16 C 1S -0.02060 -0.01429 -0.02272 0.01741 0.00474 149 2S 0.04113 0.03049 0.01670 -0.03163 0.00130 150 2PX 0.07674 0.04838 0.13490 -0.05870 0.03409 151 2PY -0.03747 -0.02706 -0.01331 0.00909 0.00730 152 2PZ -0.00280 -0.01717 -0.13237 0.10203 -0.08824 153 3S 0.09755 0.07637 0.29723 -0.09539 -0.14308 154 3PX 0.08559 0.05413 0.11094 -0.10919 0.11889 155 3PY -0.02824 -0.03301 -0.12857 0.05111 0.13251 156 3PZ -0.01181 -0.02849 -0.19021 0.20458 -0.13562 157 4XX -0.01291 -0.00662 0.00539 0.01990 -0.00337 158 4YY 0.00426 0.00082 -0.00133 -0.00507 0.00120 159 4ZZ 0.00596 0.00437 -0.00870 -0.00881 0.00220 160 4XY 0.00014 -0.00084 -0.00188 0.00145 0.00503 161 4XZ 0.00702 0.00266 -0.00983 -0.01148 0.01041 162 4YZ -0.00031 -0.00005 -0.00160 -0.00153 -0.00253 163 17 H 1S 0.01006 0.00178 -0.01748 -0.02434 -0.00564 164 2S 0.01274 0.02772 0.01862 -0.09464 -0.05040 165 18 C 1S 0.00544 0.00277 0.00426 -0.00880 -0.00090 166 2S -0.01369 -0.00780 0.00184 0.01671 0.00415 167 2PX 0.14567 0.05328 -0.16872 -0.14311 0.10511 168 2PY -0.05535 -0.02093 0.02077 0.03524 0.00197 169 2PZ -0.24683 -0.09227 0.17649 0.20916 -0.08439 170 3S 0.01062 0.00671 -0.13298 0.04053 0.06054 171 3PX 0.13601 0.06298 -0.27047 -0.21004 0.20103 172 3PY -0.06015 -0.04326 0.05234 0.08555 -0.02261 173 3PZ -0.16930 -0.09013 0.20097 0.25351 -0.08752 174 4XX 0.00140 0.00164 0.00646 -0.00635 0.00330 175 4YY 0.00161 -0.00045 0.00045 0.00140 0.00097 176 4ZZ -0.00084 -0.00010 -0.00654 0.00251 -0.00193 177 4XY -0.00624 0.00123 -0.00186 -0.01247 0.00768 178 4XZ 0.00214 0.00023 -0.00200 0.00256 -0.00124 179 4YZ 0.00363 -0.00335 0.00045 0.01511 -0.01237 180 19 H 1S 0.01847 0.00957 0.00339 -0.00952 0.00023 181 2S 0.03585 0.02162 -0.01838 -0.04198 0.05266 182 20 C 1S -0.00080 0.01739 -0.03077 0.01251 -0.03789 183 2S 0.00610 -0.03452 0.06184 0.00223 0.06077 184 2PX -0.13393 -0.10643 0.19738 -0.09048 0.22855 185 2PY -0.00627 -0.01913 0.00125 -0.00016 0.01764 186 2PZ 0.13361 0.07978 -0.21231 0.06792 -0.19212 187 3S 0.02103 -0.10314 0.17503 -0.26052 0.35627 188 3PX -0.10804 -0.09036 0.23386 -0.06476 0.37835 189 3PY 0.02841 -0.02464 0.01777 -0.10026 0.01157 190 3PZ 0.09762 0.09693 -0.28124 0.11405 -0.24689 191 4XX -0.01060 0.00604 -0.01283 -0.01229 0.00281 192 4YY 0.00773 -0.00011 0.00221 0.00078 0.00166 193 4ZZ -0.00052 -0.00241 -0.00047 0.01375 -0.01800 194 4XY -0.00018 -0.00076 0.00094 0.00051 -0.00574 195 4XZ 0.00991 -0.00276 0.00999 0.01149 0.00693 196 4YZ -0.00079 -0.00109 0.00119 0.00153 0.00161 197 21 H 1S 0.03986 0.00500 0.00233 0.01142 -0.00766 198 2S 0.06157 -0.00222 -0.00096 0.00015 -0.11418 199 22 C 1S -0.00221 -0.00306 0.00281 -0.00119 -0.00680 200 2S 0.01451 0.00687 0.00080 -0.00445 0.02613 201 2PX 0.12249 -0.02789 0.04178 0.23023 -0.10841 202 2PY -0.00859 0.00082 -0.00370 -0.03886 0.01565 203 2PZ -0.12440 0.05910 -0.06545 -0.25278 0.16416 204 3S -0.05718 0.00823 -0.00773 0.10750 0.02084 205 3PX 0.06135 -0.03127 0.05308 0.37327 -0.21559 206 3PY -0.02981 -0.02582 0.02589 -0.00658 0.01646 207 3PZ -0.11079 0.06184 -0.06724 -0.31171 0.27146 208 4XX -0.00464 -0.00431 0.01095 -0.00548 0.01105 209 4YY -0.00115 -0.00120 0.00319 0.00412 -0.00056 210 4ZZ 0.00676 0.00443 -0.01185 0.00254 -0.00859 211 4XY 0.00728 0.00278 -0.01036 -0.00730 0.00365 212 4XZ 0.00233 0.00014 0.00029 0.00329 0.00053 213 4YZ -0.01225 -0.00604 0.01179 0.01000 -0.00056 214 23 H 1S -0.00924 -0.01142 0.00936 0.00371 0.00893 215 2S -0.02387 -0.02555 0.02305 0.04333 0.01129 51 52 53 54 55 V V V V V Eigenvalues -- 0.08438 0.09700 0.10335 0.12171 0.13502 1 1 C 1S -0.00076 0.00333 0.01255 0.00272 0.00925 2 2S 0.00575 -0.02982 -0.02633 -0.00631 0.01009 3 2PX -0.17397 0.00540 0.00377 0.10615 0.04212 4 2PY -0.05969 0.00981 0.01523 0.00840 0.01118 5 2PZ 0.33547 -0.02263 -0.00005 -0.04650 0.02108 6 3S -0.05543 0.09428 -0.08983 -0.04559 -0.22622 7 3PX -0.18843 0.05622 0.03976 0.02340 0.02672 8 3PY -0.14256 -0.13142 0.07284 0.06361 0.00982 9 3PZ 0.35421 -0.00509 0.00680 -0.14827 -0.03381 10 4XX 0.01045 -0.00802 -0.00969 0.00405 0.00107 11 4YY -0.00410 0.01400 0.02105 -0.00524 0.00596 12 4ZZ -0.00630 -0.00565 -0.00790 0.00008 -0.00285 13 4XY -0.00235 -0.00315 -0.00141 -0.00684 -0.00295 14 4XZ -0.00665 -0.00876 -0.00422 -0.00018 0.00323 15 4YZ 0.00410 0.00362 0.00480 -0.00309 -0.00008 16 2 C 1S 0.02141 0.03474 0.02762 0.01562 0.00272 17 2S -0.03712 -0.06745 -0.06431 -0.02301 0.01969 18 2PX 0.09523 0.01794 0.01498 0.05300 0.02720 19 2PY 0.00886 0.03234 0.02932 0.02860 0.04665 20 2PZ -0.04114 0.07629 0.07913 0.15797 0.10352 21 3S -0.23592 -0.40555 -0.34139 -0.41081 -0.20641 22 3PX 0.16528 0.14076 0.05690 0.09511 0.13519 23 3PY 0.02175 0.16416 0.13048 0.16792 0.10155 24 3PZ 0.08503 0.23010 0.20171 0.30378 0.23857 25 4XX -0.01298 0.00329 0.00202 -0.00162 0.00185 26 4YY 0.00522 -0.00348 -0.00571 -0.00271 0.00501 27 4ZZ 0.01084 0.00559 0.00543 0.00498 -0.00271 28 4XY 0.00919 0.00231 0.01006 0.00614 0.00723 29 4XZ 0.00778 0.00305 0.00447 -0.00373 0.00112 30 4YZ -0.01317 0.00799 0.00709 0.01296 0.00316 31 3 C 1S 0.00954 0.03418 0.02921 0.03260 0.01201 32 2S -0.00662 -0.05580 -0.06386 -0.04117 0.00779 33 2PX 0.11111 0.00749 0.01257 0.09284 0.05569 34 2PY -0.05782 -0.04806 -0.03205 -0.04738 -0.03212 35 2PZ -0.11424 0.09055 0.07407 0.16327 0.09622 36 3S -0.10354 -0.47413 -0.36124 -0.61995 -0.34971 37 3PX 0.27638 0.09593 0.02952 0.19382 0.15983 38 3PY -0.10618 -0.14596 -0.13697 -0.20954 -0.10303 39 3PZ -0.35307 0.25473 0.21676 0.43441 0.28594 40 4XX 0.00754 0.00471 0.00369 -0.00123 0.00131 41 4YY -0.00602 -0.00407 -0.00661 -0.00023 0.00784 42 4ZZ 0.00368 0.00621 0.00614 0.00920 -0.00321 43 4XY -0.01011 -0.00160 -0.00994 -0.00526 -0.00700 44 4XZ -0.01917 0.00087 0.00304 -0.00367 0.00117 45 4YZ 0.00445 -0.00886 -0.00766 -0.01327 -0.00305 46 4 C 1S 0.00993 0.00469 0.01295 0.00273 0.00942 47 2S -0.03159 -0.03696 -0.03222 -0.01398 0.01006 48 2PX 0.11099 0.02867 0.01534 0.09495 0.02389 49 2PY 0.00373 -0.00961 -0.01493 0.00879 -0.00294 50 2PZ -0.09363 -0.05132 -0.01000 -0.01277 0.04888 51 3S -0.02505 0.12969 -0.07000 -0.02527 -0.24868 52 3PX 0.05819 0.09090 0.05315 0.03688 -0.01525 53 3PY -0.00160 0.08943 -0.08203 0.03130 -0.02885 54 3PZ -0.08570 -0.04221 -0.00725 -0.12496 -0.01820 55 4XX -0.01638 -0.00982 -0.01183 0.00267 0.00153 56 4YY 0.00371 0.01531 0.02097 -0.00584 0.00382 57 4ZZ 0.01251 -0.00371 -0.00728 0.00130 -0.00307 58 4XY 0.00032 0.00250 -0.00067 0.00795 0.00201 59 4XZ 0.00645 -0.00811 -0.00364 -0.00262 0.00505 60 4YZ 0.00355 -0.00314 -0.00395 0.00318 0.00105 61 5 C 1S -0.01087 0.02825 0.03811 -0.02827 -0.00944 62 2S 0.02760 -0.06960 -0.05211 0.02968 0.04925 63 2PX -0.12061 -0.04165 -0.12263 0.15033 0.00147 64 2PY -0.00096 -0.04753 -0.07479 0.08388 0.01653 65 2PZ 0.21647 -0.02691 -0.05102 0.09694 0.03791 66 3S 0.10508 -0.41598 -0.66539 0.65400 0.13481 67 3PX -0.15570 -0.13592 -0.24693 0.27252 0.04586 68 3PY 0.03545 -0.19540 -0.27592 0.26715 0.10369 69 3PZ 0.36809 -0.04175 -0.12892 0.18773 0.01792 70 4XX -0.00413 0.00370 0.00784 -0.00399 0.00212 71 4YY -0.00064 -0.00693 -0.00152 0.00042 0.00636 72 4ZZ 0.00441 0.00241 0.00210 -0.00084 -0.00099 73 4XY -0.01177 0.00745 0.01415 -0.00957 -0.00082 74 4XZ 0.00238 0.00025 0.00751 -0.00030 0.00712 75 4YZ 0.01351 0.00476 0.00779 -0.01200 -0.00320 76 6 C 1S 0.00203 0.02767 0.03869 -0.03139 -0.00670 77 2S -0.00539 -0.07295 -0.05408 0.04031 0.04440 78 2PX 0.18275 -0.02038 -0.11536 0.13256 -0.01216 79 2PY 0.00026 0.04673 0.07366 -0.07985 -0.01096 80 2PZ -0.23539 -0.06134 -0.06264 0.11809 0.05704 81 3S 0.05012 -0.36122 -0.66167 0.63969 0.12052 82 3PX 0.25736 -0.13347 -0.24363 0.28192 0.02117 83 3PY -0.01103 0.20867 0.26801 -0.29102 -0.05749 84 3PZ -0.40918 -0.11497 -0.15359 0.23178 0.04411 85 4XX 0.01146 0.00528 0.00910 -0.00477 0.00148 86 4YY 0.00460 -0.00686 -0.00192 -0.00069 0.00620 87 4ZZ -0.01514 0.00063 0.00163 0.00133 0.00086 88 4XY 0.00000 -0.00797 -0.01428 0.00989 0.00082 89 4XZ -0.00659 0.00029 0.00745 0.00060 0.00771 90 4YZ 0.00722 -0.00328 -0.00721 0.01134 0.00249 91 7 H 1S 0.03212 0.04102 0.04966 0.04006 0.01808 92 2S 0.28532 0.63437 0.53896 0.69537 0.46134 93 8 H 1S -0.03474 0.03660 0.04762 0.05825 0.01877 94 2S -0.22437 0.65508 0.54310 0.96042 0.53546 95 9 H 1S -0.01268 0.03179 0.07318 -0.05214 0.00395 96 2S -0.14886 0.49075 0.86917 -0.90815 -0.18292 97 10 H 1S -0.00533 0.03340 0.07391 -0.05293 0.00562 98 2S -0.06618 0.50230 0.87199 -0.93273 -0.13950 99 11 O 1S -0.00362 0.00391 -0.01176 0.00318 -0.00662 100 2S 0.01792 0.00057 0.02549 -0.00733 0.00285 101 2PX -0.04453 0.00482 -0.03446 -0.02755 -0.00792 102 2PY -0.00803 -0.03850 -0.06001 0.01642 -0.01555 103 2PZ 0.03902 0.02970 0.02677 0.04400 0.00669 104 3S -0.00076 -0.10642 0.11383 -0.03546 0.11333 105 3PX -0.05109 -0.01554 -0.02795 -0.04305 -0.01214 106 3PY -0.00181 0.02398 -0.07488 0.02521 -0.05597 107 3PZ 0.05013 0.02709 0.02264 0.03927 -0.00017 108 4XX -0.00143 0.00495 -0.00293 -0.00104 -0.00518 109 4YY 0.00368 -0.00539 -0.00302 0.00032 -0.00222 110 4ZZ 0.00514 0.00458 -0.00134 0.00208 -0.00533 111 4XY -0.00238 -0.00182 0.00136 -0.00446 -0.00064 112 4XZ 0.00083 -0.00053 0.00234 0.00003 0.00232 113 4YZ 0.00233 0.00288 0.00025 -0.00151 -0.00301 114 12 O 1S 0.00411 0.00355 -0.01091 -0.00145 -0.00543 115 2S -0.00879 0.00552 0.02314 0.00006 0.00136 116 2PX 0.09278 0.00704 -0.02966 -0.03888 -0.01082 117 2PY 0.02228 0.03721 0.06059 -0.01783 0.01873 118 2PZ -0.17695 0.01391 0.02208 0.05650 0.01004 119 3S -0.05105 -0.12309 0.10890 0.04034 0.08919 120 3PX 0.11123 -0.00127 -0.02299 -0.05071 -0.02492 121 3PY 0.01702 -0.02514 0.07537 -0.00255 0.04576 122 3PZ -0.21049 0.00647 0.01670 0.05813 0.01145 123 4XX 0.00425 0.00574 -0.00208 -0.00328 -0.00453 124 4YY -0.00280 -0.00346 -0.00312 0.00220 -0.00301 125 4ZZ -0.00022 0.00516 -0.00175 -0.00020 -0.00484 126 4XY -0.00222 0.00164 -0.00120 0.00399 0.00136 127 4XZ -0.00222 -0.00031 0.00237 0.00065 0.00127 128 4YZ 0.00701 -0.00235 0.00001 0.00098 0.00183 129 13 C 1S -0.00496 0.04490 -0.02642 0.01260 -0.10380 130 2S 0.00730 -0.06744 0.01513 -0.02806 0.09427 131 2PX 0.01176 -0.02219 0.05710 0.08406 -0.05221 132 2PY -0.04823 -0.02407 -0.00089 -0.02300 0.02829 133 2PZ 0.00198 -0.09484 0.00288 -0.07875 0.22585 134 3S 0.06556 -0.63696 0.57343 -0.13104 2.07731 135 3PX 0.02084 0.01314 0.09410 0.21783 -0.25719 136 3PY -0.17901 -0.05697 -0.02400 -0.06475 0.03822 137 3PZ 0.01004 -0.21983 -0.17416 -0.32479 0.41349 138 4XX -0.00309 0.00737 -0.00235 0.00124 -0.00546 139 4YY -0.00423 -0.00978 0.00448 0.00088 -0.01096 140 4ZZ 0.00639 0.01034 -0.00541 0.00027 -0.00279 141 4XY 0.00453 0.00030 0.00016 0.00126 0.00071 142 4XZ -0.00518 -0.00056 -0.01127 -0.01136 0.00544 143 4YZ -0.00533 0.00076 -0.00138 -0.00215 -0.00014 144 14 H 1S -0.02393 0.02024 -0.03408 -0.02576 -0.00239 145 2S -0.10423 0.41807 -0.38234 -0.11709 -0.72202 146 15 H 1S 0.03406 0.03692 0.01640 0.03742 -0.03764 147 2S 0.10186 0.53397 0.04326 0.59341 -1.40815 148 16 C 1S -0.05521 0.03011 -0.01546 0.00931 -0.00895 149 2S 0.07947 -0.06065 0.04609 -0.01119 0.03593 150 2PX 0.19061 0.03194 0.01924 0.02729 -0.03024 151 2PY -0.01774 -0.10241 0.07867 -0.00552 0.07451 152 2PZ -0.13671 -0.04271 0.00028 0.00187 -0.04366 153 3S 0.68369 -0.41344 0.08951 -0.20651 0.04835 154 3PX 0.32170 0.01265 0.01605 0.04231 -0.06611 155 3PY -0.06479 -0.22518 0.31812 0.06174 0.39094 156 3PZ -0.24062 -0.10625 -0.01533 -0.00868 -0.36394 157 4XX -0.00074 -0.00008 0.00457 0.00832 -0.00137 158 4YY 0.00153 0.01307 -0.00897 -0.00328 0.00247 159 4ZZ -0.00944 -0.00897 0.00347 -0.00398 -0.00047 160 4XY 0.00119 0.00292 -0.00929 -0.00865 0.00497 161 4XZ 0.00224 -0.00348 0.00404 0.00380 -0.00084 162 4YZ -0.00267 0.00268 -0.00336 -0.00164 -0.00457 163 17 H 1S -0.00510 0.04705 -0.03587 -0.01178 0.00220 164 2S -0.18187 0.61791 -0.45786 0.03903 -0.33981 165 18 C 1S -0.00162 0.03117 -0.02877 -0.02212 0.03019 166 2S 0.02137 -0.07387 0.03508 0.01841 -0.02047 167 2PX -0.08098 0.05989 -0.07406 -0.01498 0.02231 168 2PY 0.00732 -0.07120 0.05959 0.03558 -0.09172 169 2PZ 0.07921 0.09814 -0.03284 -0.00060 0.10389 170 3S -0.04584 -0.46091 0.46883 0.34925 -0.61774 171 3PX -0.22354 0.16168 -0.09739 0.00954 0.13122 172 3PY 0.00745 -0.15460 0.15684 0.14650 -0.33119 173 3PZ 0.12763 0.21503 -0.11321 -0.01300 0.18127 174 4XX 0.00853 -0.00065 -0.00380 -0.00710 0.00203 175 4YY 0.00159 -0.00304 -0.00003 -0.00059 0.00641 176 4ZZ -0.00665 0.00059 -0.00224 -0.00090 0.00134 177 4XY -0.00219 -0.01114 0.01214 0.00414 0.00485 178 4XZ 0.00121 0.00028 -0.00638 -0.00525 0.00294 179 4YZ -0.00082 -0.00833 0.00600 0.00338 -0.00638 180 19 H 1S 0.01241 0.03399 -0.06050 -0.04394 0.01011 181 2S -0.03703 0.70717 -0.58748 -0.30615 0.69800 182 20 C 1S 0.01613 0.04097 -0.01743 0.00932 0.00219 183 2S -0.01711 -0.08418 0.04377 -0.02300 0.01702 184 2PX -0.02318 -0.00958 0.00826 -0.01506 -0.03055 185 2PY -0.00486 0.09325 -0.09544 -0.03980 -0.04049 186 2PZ -0.03243 -0.03829 0.02552 0.03494 -0.04308 187 3S -0.27031 -0.51979 0.15032 -0.10797 -0.11512 188 3PX 0.02180 -0.05307 0.00175 -0.06799 -0.11795 189 3PY -0.08642 0.21359 -0.35363 -0.14854 -0.26681 190 3PZ -0.04677 -0.08973 0.05342 0.08119 -0.34670 191 4XX -0.00127 -0.00102 0.00465 0.00572 -0.00210 192 4YY -0.00008 0.01080 -0.00969 -0.00558 0.00476 193 4ZZ 0.00187 -0.00518 0.00298 0.00069 0.00064 194 4XY -0.00238 -0.00486 0.00852 0.00896 -0.00595 195 4XZ 0.00723 -0.00243 0.00104 -0.00178 -0.00008 196 4YZ 0.00376 -0.00683 0.00526 0.00041 0.00223 197 21 H 1S -0.00786 0.04908 -0.03849 -0.01498 0.01884 198 2S 0.03601 0.66318 -0.54636 -0.12910 -0.06386 199 22 C 1S -0.00482 0.02670 -0.02805 -0.01843 0.02755 200 2S 0.01483 -0.06268 0.03161 0.01085 -0.01269 201 2PX 0.07353 0.08921 -0.07487 -0.01944 0.02525 202 2PY -0.01977 0.07736 -0.06238 -0.03766 0.11819 203 2PZ -0.04907 0.05940 -0.04064 -0.03576 0.08688 204 3S 0.07675 -0.42513 0.50249 0.34654 -0.67117 205 3PX 0.16142 0.19751 -0.11212 -0.03901 0.08754 206 3PY -0.03170 0.16583 -0.13882 -0.11936 0.31333 207 3PZ -0.04421 0.11967 -0.10801 -0.08635 0.10021 208 4XX -0.00032 -0.00043 -0.00592 -0.00867 0.00250 209 4YY 0.00370 -0.00167 0.00020 0.00051 0.00516 210 4ZZ -0.00212 -0.00108 0.00022 0.00127 -0.00018 211 4XY -0.00582 0.00973 -0.01304 -0.00505 -0.00301 212 4XZ 0.00145 -0.00063 -0.00454 -0.00520 0.00245 213 4YZ 0.00529 0.01033 -0.00560 -0.00192 0.00533 214 23 H 1S -0.00871 0.03329 -0.05860 -0.03791 0.00802 215 2S 0.00321 0.66281 -0.59900 -0.35945 0.65747 56 57 58 59 60 V V V V V Eigenvalues -- 0.15071 0.15436 0.15663 0.15987 0.16943 1 1 C 1S -0.02251 0.00445 0.01020 0.01791 0.01370 2 2S 0.03760 -0.01076 -0.02231 -0.07835 -0.06315 3 2PX -0.02668 -0.03911 -0.00714 0.06818 -0.05318 4 2PY 0.03553 -0.02428 -0.01501 -0.03838 -0.05946 5 2PZ 0.05326 0.03983 0.00918 -0.10547 0.01028 6 3S 0.14560 0.06864 -0.09653 0.00075 0.07937 7 3PX -0.03650 -0.14758 -0.06756 0.11147 -0.07652 8 3PY -0.50199 0.33776 0.14377 -0.15482 0.05493 9 3PZ 0.00329 0.08423 -0.03796 -0.05755 0.04694 10 4XX -0.01048 0.00584 0.00108 0.00127 0.00390 11 4YY 0.00392 -0.00603 0.00064 0.00242 -0.00407 12 4ZZ 0.00182 0.00031 -0.00085 -0.00367 -0.00061 13 4XY -0.00322 0.00200 0.00035 -0.00141 -0.00047 14 4XZ -0.01356 0.00731 -0.00067 -0.00339 0.00130 15 4YZ -0.00235 -0.00014 -0.00083 0.00042 -0.00079 16 2 C 1S 0.06472 -0.02131 0.00349 -0.02047 0.00875 17 2S -0.12152 0.04919 0.00436 0.03387 0.00698 18 2PX 0.10595 0.00304 0.02118 -0.05354 0.07745 19 2PY 0.08018 -0.03563 0.00490 -0.01920 0.01602 20 2PZ -0.02051 -0.07070 0.02152 0.04106 -0.01402 21 3S -0.51720 0.16073 -0.19132 0.17378 -0.32193 22 3PX 0.45852 -0.22334 0.02358 -0.08078 0.16295 23 3PY 0.43446 -0.13270 0.09079 -0.17665 -0.01862 24 3PZ 0.23910 -0.41553 0.03444 -0.02072 -0.06264 25 4XX 0.00486 -0.00558 0.00042 -0.00136 -0.00276 26 4YY 0.00706 -0.00237 -0.00211 -0.00230 0.00506 27 4ZZ 0.00598 0.00243 0.00539 -0.00356 0.00037 28 4XY -0.00258 -0.00275 0.00486 0.00888 -0.00105 29 4XZ 0.00456 0.00059 -0.00304 -0.00430 -0.00294 30 4YZ 0.00342 -0.00019 -0.00094 0.00038 -0.00015 31 3 C 1S -0.06867 0.02053 0.01183 0.02223 0.00353 32 2S 0.13450 -0.04397 -0.00925 -0.03328 -0.01835 33 2PX -0.15515 -0.01913 0.00154 0.10391 -0.07760 34 2PY 0.06173 -0.02234 0.00401 -0.02455 -0.05088 35 2PZ 0.11666 0.03956 0.02240 -0.01848 0.07411 36 3S 0.47783 -0.14132 -0.23060 -0.24819 0.04908 37 3PX -0.66009 0.17066 0.05125 0.31734 0.02005 38 3PY 0.34556 -0.09087 -0.12152 -0.23857 -0.18158 39 3PZ 0.01870 0.33774 0.00316 0.06884 0.22462 40 4XX 0.00154 0.00669 0.00164 -0.00166 0.00810 41 4YY -0.00556 0.00128 -0.00129 0.00430 0.00001 42 4ZZ -0.00941 -0.00182 0.00337 0.00567 -0.00756 43 4XY 0.00104 0.00147 -0.00683 -0.00465 -0.00744 44 4XZ 0.00412 -0.00214 -0.00367 -0.00355 0.00563 45 4YZ -0.00362 0.00297 0.00091 -0.00043 0.00097 46 4 C 1S 0.01099 -0.01363 0.00628 0.01768 -0.01229 47 2S -0.01565 0.03876 -0.04058 -0.01849 0.01325 48 2PX 0.04079 0.00363 0.02928 -0.03796 0.05906 49 2PY 0.00448 -0.03191 0.01655 0.02468 -0.03401 50 2PZ -0.12704 -0.00021 -0.04357 0.07517 -0.04563 51 3S 0.00219 0.01152 0.06323 -0.35228 0.10982 52 3PX 0.05399 0.11468 -0.03586 -0.10837 0.11150 53 3PY -0.58596 0.24790 0.11912 0.06473 0.39011 54 3PZ -0.11426 -0.02944 -0.08194 -0.01267 -0.07673 55 4XX 0.01195 -0.00614 -0.00182 -0.00160 -0.00807 56 4YY -0.00315 0.00321 0.00155 0.00171 0.00849 57 4ZZ -0.00505 0.00238 -0.00042 0.00202 -0.00185 58 4XY 0.00064 0.00019 0.00031 -0.00156 0.00292 59 4XZ 0.01119 -0.00453 -0.00549 -0.00143 -0.01240 60 4YZ -0.00220 -0.00022 0.00120 0.00125 -0.00048 61 5 C 1S -0.03711 0.02523 0.00453 -0.00215 0.04854 62 2S 0.08949 -0.04923 -0.06085 -0.03207 -0.15437 63 2PX 0.01551 -0.04261 0.02133 0.02806 -0.04474 64 2PY 0.05951 -0.03949 0.01396 0.01531 -0.05212 65 2PZ 0.08054 0.00676 -0.02659 -0.07664 -0.04960 66 3S 0.05456 -0.12082 0.17503 0.14110 -0.30772 67 3PX 0.46568 -0.28987 -0.07683 -0.05090 -0.54581 68 3PY 0.43687 -0.28129 -0.03332 0.09333 -0.38802 69 3PZ 0.43184 -0.11082 -0.02108 -0.14906 -0.25987 70 4XX -0.00385 0.00202 -0.00364 0.00225 -0.00277 71 4YY -0.00925 0.00414 -0.00618 -0.00301 -0.00272 72 4ZZ 0.00723 -0.00016 0.00085 -0.00356 0.00108 73 4XY -0.00067 -0.00205 0.00128 0.00191 -0.00531 74 4XZ -0.00256 0.00334 -0.00591 -0.00607 -0.00379 75 4YZ 0.00078 0.00106 0.00164 0.00114 -0.00062 76 6 C 1S 0.03880 -0.02246 -0.00451 -0.00583 -0.04324 77 2S -0.13051 0.06809 -0.02424 -0.03059 0.04579 78 2PX 0.05170 0.02899 0.03759 -0.01187 0.13305 79 2PY 0.03705 -0.02316 -0.02432 -0.02270 -0.06157 80 2PZ -0.08004 -0.00168 -0.03419 0.00371 -0.01070 81 3S 0.07334 0.00542 0.09480 0.16488 0.44713 82 3PX -0.36255 0.31561 0.11019 -0.06038 0.54842 83 3PY 0.37601 -0.24609 -0.12908 0.00996 -0.33366 84 3PZ -0.34293 0.11204 0.03434 0.07276 0.24413 85 4XX 0.00358 0.00082 0.00039 -0.00883 -0.00158 86 4YY 0.00146 -0.00096 -0.00677 -0.00619 -0.01327 87 4ZZ -0.00499 -0.00117 -0.00025 0.00270 -0.00224 88 4XY 0.00117 -0.00028 -0.00097 -0.00407 -0.00236 89 4XZ 0.00001 -0.00136 -0.00597 -0.00699 -0.01064 90 4YZ 0.00449 0.00005 -0.00149 -0.00420 -0.00242 91 7 H 1S 0.06027 -0.00858 0.00694 -0.02715 -0.00473 92 2S 0.89868 -0.58482 0.16375 -0.25465 0.12249 93 8 H 1S -0.04990 -0.00125 0.00335 0.03181 -0.01281 94 2S -0.55240 0.44719 0.15344 0.37486 0.24854 95 9 H 1S -0.03979 0.02110 -0.00971 0.00054 0.01304 96 2S -0.84695 0.49518 0.03135 0.03039 0.92119 97 10 H 1S 0.02141 -0.01570 -0.01010 -0.01420 -0.05103 98 2S 0.61789 -0.43833 -0.18057 -0.05119 -0.97658 99 11 O 1S -0.01899 0.01078 0.00201 -0.00921 0.01573 100 2S 0.00726 -0.01583 0.02141 0.03144 -0.01015 101 2PX -0.02485 0.01286 -0.03417 -0.03209 -0.01577 102 2PY -0.00128 -0.00041 0.00459 -0.01078 -0.00562 103 2PZ 0.05885 0.00029 0.02396 -0.00298 0.00387 104 3S 0.43034 -0.19263 -0.12855 0.06345 -0.33598 105 3PX -0.04745 -0.00477 -0.01090 0.00119 -0.02360 106 3PY -0.12643 0.06548 0.04109 -0.05503 0.11573 107 3PZ 0.08250 0.00212 0.02579 -0.01084 0.01007 108 4XX -0.01357 0.00512 0.00658 -0.00115 0.01218 109 4YY -0.00044 -0.00318 0.00644 0.00691 -0.00280 110 4ZZ -0.01578 0.00463 0.00998 0.00339 0.01039 111 4XY 0.00018 -0.00067 -0.00105 0.00344 -0.00341 112 4XZ 0.00105 -0.00045 0.00059 0.00251 -0.00070 113 4YZ 0.00218 0.00116 0.00077 -0.00528 0.00369 114 12 O 1S 0.01810 -0.01163 -0.00984 0.00750 0.00041 115 2S -0.00419 0.00914 0.02810 -0.00202 -0.00119 116 2PX 0.01187 -0.00172 -0.03564 -0.00265 0.04699 117 2PY -0.00818 -0.00564 0.00593 0.00471 0.00034 118 2PZ -0.01475 -0.01575 0.02154 0.01984 -0.00095 119 3S -0.41119 0.24966 0.12669 -0.15763 0.00951 120 3PX 0.04287 0.01577 -0.01129 -0.02087 0.03025 121 3PY -0.12772 0.08270 0.05794 -0.06708 -0.00449 122 3PZ -0.03930 -0.01963 0.01662 0.02829 -0.01560 123 4XX 0.01307 -0.00780 -0.00111 0.00781 0.00115 124 4YY 0.00192 0.00245 0.00712 -0.00106 -0.00093 125 4ZZ 0.01586 -0.00689 0.00173 0.00504 0.00040 126 4XY 0.00230 -0.00263 -0.00169 0.00366 -0.00074 127 4XZ -0.00028 0.00031 0.00205 -0.00100 -0.00172 128 4YZ -0.00014 0.00259 0.00272 -0.00522 0.00058 129 13 C 1S 0.00522 0.00236 0.08922 0.03170 -0.02458 130 2S -0.01189 0.00154 -0.12567 -0.04429 0.01754 131 2PX -0.09044 0.03889 -0.09780 -0.14461 -0.29499 132 2PY 0.03896 -0.01183 0.04053 -0.08436 0.05183 133 2PZ -0.01644 0.03082 0.02771 -0.02115 -0.03770 134 3S -0.05083 -0.02646 -1.21689 -0.50026 0.38778 135 3PX -0.31682 0.14624 -0.32515 -0.49134 -1.04815 136 3PY 0.10967 0.11760 0.17378 -0.52457 0.30004 137 3PZ -0.11603 0.10370 -0.04618 -0.06776 -0.15170 138 4XX 0.00352 -0.00223 0.00414 0.00310 0.00413 139 4YY 0.00340 0.00060 0.01796 0.00013 -0.01110 140 4ZZ -0.00474 0.00282 -0.00276 0.00278 -0.00139 141 4XY -0.01623 -0.00529 0.00518 -0.00546 0.00092 142 4XZ 0.00621 -0.00024 0.00434 0.00175 0.00509 143 4YZ 0.00749 -0.01170 0.00160 -0.01560 0.00768 144 14 H 1S 0.03638 -0.01014 0.03954 0.03148 0.05514 145 2S 0.46899 -0.20624 0.92557 0.81349 1.15118 146 15 H 1S -0.02407 -0.00037 -0.01242 0.00158 -0.02170 147 2S -0.22287 0.02689 0.17714 -0.08351 -0.90988 148 16 C 1S 0.02493 -0.00276 -0.05195 -0.10209 0.04132 149 2S -0.01846 0.03329 0.06032 0.16080 -0.05328 150 2PX -0.20261 -0.03149 0.01816 0.00540 -0.03421 151 2PY 0.03454 -0.16921 0.05462 0.13622 -0.02477 152 2PZ 0.08460 -0.03631 0.03457 0.05817 -0.09410 153 3S -0.39435 -0.42440 0.80682 1.47518 -0.71250 154 3PX -0.56075 -0.07396 0.12643 0.18343 0.03523 155 3PY 0.12570 -0.30324 0.17117 0.67624 -0.05194 156 3PZ 0.19701 -0.19251 0.12923 0.15618 -0.37607 157 4XX -0.00201 -0.00111 0.00300 -0.01028 -0.00116 158 4YY -0.00030 0.00030 -0.01263 0.00259 0.00099 159 4ZZ 0.01374 -0.00229 -0.00219 -0.01252 0.00625 160 4XY -0.00935 -0.00067 0.00932 0.00140 0.00243 161 4XZ -0.01923 -0.00465 -0.00368 -0.00509 -0.00969 162 4YZ 0.00154 -0.00064 0.00809 -0.00493 -0.00983 163 17 H 1S -0.00246 -0.00379 -0.04806 -0.03182 0.00863 164 2S 0.01011 0.59181 -0.64759 -1.42287 0.47277 165 18 C 1S 0.04912 0.06858 0.00738 0.04711 -0.01432 166 2S -0.09881 -0.11986 -0.00556 -0.08861 0.01276 167 2PX 0.03488 0.08942 0.03123 -0.00836 -0.11896 168 2PY -0.04925 -0.09857 -0.04087 -0.03257 0.05973 169 2PZ -0.08849 0.15096 0.03083 -0.01054 -0.07048 170 3S -0.61257 -1.01584 -0.35255 -0.23703 0.37016 171 3PX 0.15036 0.53469 -0.02090 0.16819 -0.25768 172 3PY -0.12333 -0.28707 -0.14537 -0.44544 0.27924 173 3PZ -0.12439 0.63089 -0.00863 0.11898 -0.21901 174 4XX -0.00459 0.00637 0.00108 0.00227 0.00017 175 4YY 0.00058 0.00218 -0.00842 0.00859 -0.00413 176 4ZZ 0.00959 -0.00226 0.00607 0.00567 0.00314 177 4XY 0.00725 0.00029 0.00197 0.00719 0.00600 178 4XZ -0.00072 0.00203 0.00408 0.00958 0.00017 179 4YZ 0.00110 0.00534 0.00373 0.00113 -0.00115 180 19 H 1S 0.01488 0.03381 0.00181 0.04379 -0.03513 181 2S 0.40091 1.44897 0.25335 0.59129 -0.74321 182 20 C 1S -0.01407 -0.01247 -0.10246 0.05410 -0.00800 183 2S 0.03241 -0.01120 0.15757 -0.10418 0.03095 184 2PX 0.09782 0.03310 -0.00340 -0.00705 -0.01581 185 2PY -0.00022 -0.16720 -0.12827 0.07538 0.03129 186 2PZ -0.04192 0.07806 0.09673 -0.08545 -0.06646 187 3S 0.11158 0.70875 1.47730 -0.80043 -0.02321 188 3PX 0.36764 0.05781 0.09326 0.02355 0.16230 189 3PY -0.08153 -0.22078 -0.56605 0.40606 -0.01524 190 3PZ -0.06092 0.25954 0.34638 -0.27281 -0.22529 191 4XX 0.00446 -0.00134 -0.00682 0.00613 -0.00638 192 4YY -0.00126 -0.00166 -0.00928 -0.00726 0.01166 193 4ZZ -0.01079 0.00456 -0.00447 0.00740 -0.00773 194 4XY -0.00789 0.00082 -0.00612 -0.00706 -0.00552 195 4XZ 0.00824 0.00776 -0.00792 -0.00155 -0.00444 196 4YZ 0.00325 -0.00466 -0.00629 0.00255 0.01010 197 21 H 1S -0.00393 0.00153 -0.06339 0.00003 0.02520 198 2S -0.15179 -0.71101 -1.47158 0.86231 0.11823 199 22 C 1S -0.04049 -0.06007 0.05626 -0.03925 0.00583 200 2S 0.05247 0.11963 -0.10657 0.08266 -0.01021 201 2PX -0.09640 -0.06348 0.05318 -0.03398 -0.08146 202 2PY -0.03738 -0.08755 0.08795 -0.04711 -0.02855 203 2PZ 0.06051 -0.11018 0.01046 -0.03256 -0.04946 204 3S 0.67296 0.78368 -0.68992 0.21551 0.18573 205 3PX -0.21746 -0.51211 0.24322 -0.29440 -0.13999 206 3PY -0.09178 -0.26308 0.51673 -0.43003 -0.04357 207 3PZ 0.01970 -0.51830 0.07240 -0.14407 -0.08999 208 4XX -0.00042 -0.00311 0.00136 -0.00012 0.00364 209 4YY -0.00821 0.00120 -0.00008 -0.01083 -0.00022 210 4ZZ 0.00077 -0.00252 0.00847 0.00132 0.00489 211 4XY -0.00007 0.00265 -0.00374 -0.00183 -0.00743 212 4XZ 0.00129 -0.00206 0.00713 -0.00083 0.00768 213 4YZ -0.00317 0.00424 -0.00274 0.00330 0.00203 214 23 H 1S -0.03967 -0.02084 0.03840 -0.03734 -0.00100 215 2S -0.56466 -1.18894 0.93532 -0.73260 -0.29577 61 62 63 64 65 V V V V V Eigenvalues -- 0.17612 0.18235 0.19356 0.20949 0.21588 1 1 C 1S 0.03072 -0.08511 -0.00255 -0.06002 0.00820 2 2S -0.02226 0.12100 -0.00272 0.11993 -0.02185 3 2PX 0.06197 0.04040 -0.01693 0.03628 0.04470 4 2PY -0.01021 0.14142 -0.00149 0.13332 0.03480 5 2PZ 0.02531 0.02247 0.09652 0.03959 -0.09533 6 3S -0.65438 1.42854 0.16528 0.84526 -0.03469 7 3PX 0.04121 0.04058 -0.10965 0.08389 0.14338 8 3PY -0.18026 0.22864 0.19507 0.61775 0.03384 9 3PZ -0.01909 0.05537 0.20585 0.07881 -0.19043 10 4XX -0.00343 -0.00827 -0.00267 -0.00698 -0.00240 11 4YY 0.01335 -0.00644 0.00084 -0.00224 0.01220 12 4ZZ -0.00324 0.00024 0.00054 -0.00128 -0.00832 13 4XY -0.00299 0.00133 -0.00366 -0.00152 -0.00436 14 4XZ -0.00181 -0.01390 0.00129 -0.00333 -0.00857 15 4YZ 0.00200 -0.00312 -0.00122 -0.00045 0.00366 16 2 C 1S -0.05767 0.02893 -0.04905 0.01855 0.02040 17 2S 0.07440 -0.04121 0.07715 -0.02963 -0.01284 18 2PX -0.05298 -0.13062 0.01320 -0.08521 -0.03348 19 2PY 0.03824 0.06097 0.07101 0.03501 0.08175 20 2PZ 0.00982 -0.02209 -0.14944 0.01880 0.25237 21 3S 0.96605 -0.49449 0.74707 -0.33997 -0.53563 22 3PX -0.09385 -0.38470 -0.13510 -0.35402 0.10990 23 3PY 0.10234 0.30336 0.24031 0.10342 0.26267 24 3PZ -0.03367 -0.24981 -0.54066 0.05973 0.75960 25 4XX -0.00312 0.01537 -0.00468 0.01224 0.00763 26 4YY -0.00659 -0.01479 -0.01568 -0.00906 -0.00126 27 4ZZ -0.00074 0.00100 0.01160 -0.00187 -0.00223 28 4XY 0.01357 -0.00972 -0.00326 -0.00075 0.00683 29 4XZ 0.00284 0.00581 0.00403 0.00884 0.00143 30 4YZ 0.00483 -0.01489 0.00527 -0.00859 -0.00626 31 3 C 1S 0.03098 0.07205 0.03727 0.02957 -0.01566 32 2S -0.03400 -0.08586 -0.06153 -0.06286 0.01084 33 2PX 0.17122 -0.07461 -0.08616 -0.01164 0.10985 34 2PY 0.06061 -0.07521 0.08668 -0.01670 0.06557 35 2PZ -0.00378 -0.00878 0.15744 -0.18718 -0.24563 36 3S -0.50731 -1.20410 -0.58647 -0.25204 0.44338 37 3PX 0.58784 -0.11350 -0.17771 -0.23187 0.20735 38 3PY 0.31642 -0.39436 0.28375 -0.01379 0.22419 39 3PZ 0.14444 -0.12188 0.58383 -0.46250 -0.79099 40 4XX -0.00843 0.01253 0.00482 0.01047 -0.00832 41 4YY 0.01832 -0.00338 0.01557 -0.00522 0.00475 42 4ZZ -0.00367 0.00302 -0.01151 -0.00109 0.00057 43 4XY -0.00549 0.01452 -0.00281 0.00341 -0.00471 44 4XZ -0.01068 0.00188 0.00210 0.00622 -0.00609 45 4YZ -0.00263 0.01677 0.00429 0.00407 -0.00641 46 4 C 1S 0.04982 -0.08324 -0.01004 -0.06752 0.01702 47 2S -0.13112 0.08388 0.02631 0.12490 -0.05195 48 2PX -0.05846 -0.01708 0.03021 -0.03603 0.00594 49 2PY 0.13767 -0.10369 -0.02661 -0.11355 0.07725 50 2PZ -0.01194 -0.00890 -0.11916 0.11544 0.06732 51 3S -0.48922 1.63074 -0.00063 0.93497 -0.19107 52 3PX 0.01717 0.01136 0.10775 -0.02782 -0.06631 53 3PY 0.35416 -0.14645 -0.06125 -0.55791 0.31580 54 3PZ 0.02188 0.01454 -0.20998 0.25034 0.18908 55 4XX 0.00597 -0.00592 0.00305 -0.00953 0.00324 56 4YY -0.00214 -0.01204 -0.00593 -0.00845 -0.00745 57 4ZZ 0.00195 0.00357 -0.00118 0.00388 0.00578 58 4XY -0.00063 -0.00239 -0.00454 -0.00158 -0.00298 59 4XZ 0.00511 -0.01624 -0.00028 -0.00171 0.00397 60 4YZ 0.00014 0.00287 -0.00189 0.00361 0.00531 61 5 C 1S -0.06327 0.01783 -0.00181 0.03188 0.01122 62 2S 0.07824 -0.03448 0.00286 -0.05235 -0.03644 63 2PX 0.08157 0.14742 -0.03647 0.11835 -0.01211 64 2PY 0.08791 -0.04631 -0.00789 -0.01755 0.02765 65 2PZ -0.01880 0.09482 0.05507 0.00902 -0.08652 66 3S 0.89060 -0.34546 0.04745 -0.55785 -0.18997 67 3PX 0.33893 0.55263 -0.10577 0.41624 -0.25270 68 3PY 0.37489 -0.24604 -0.03430 -0.22913 0.10594 69 3PZ 0.16649 0.34921 0.11501 0.15651 -0.29701 70 4XX -0.00808 0.00480 -0.00246 0.01555 -0.00768 71 4YY -0.00696 -0.01532 -0.00316 -0.00901 0.00885 72 4ZZ -0.00489 0.00649 0.00466 -0.00167 -0.00540 73 4XY 0.01321 -0.01528 -0.00065 -0.01680 -0.00015 74 4XZ -0.01383 0.00557 0.00347 0.00740 -0.00715 75 4YZ 0.00873 -0.00929 -0.00032 -0.00827 -0.00306 76 6 C 1S 0.03656 0.06010 0.00594 0.03137 -0.01764 77 2S -0.09635 -0.10345 0.00568 -0.04157 0.03472 78 2PX -0.13648 0.04236 0.04405 0.06944 -0.00324 79 2PY 0.03898 0.08437 -0.00547 0.02272 0.02837 80 2PZ -0.09422 0.04850 -0.03467 0.07894 0.08556 81 3S -0.35107 -0.96077 -0.16856 -0.57451 0.30427 82 3PX -0.68527 0.07815 0.18984 0.35488 0.13636 83 3PY 0.18664 0.40506 -0.01265 0.23109 0.09242 84 3PZ -0.40767 0.08938 -0.04668 0.30924 0.23641 85 4XX -0.00218 0.00483 0.00447 0.01280 0.00002 86 4YY 0.00668 -0.00600 0.00363 -0.00853 -0.00821 87 4ZZ -0.00149 0.00722 -0.00335 0.00412 0.00715 88 4XY -0.00101 0.02206 0.00016 0.01853 -0.00454 89 4XZ -0.00363 0.00823 0.00026 0.01064 0.00429 90 4YZ -0.00340 0.01262 0.00261 0.00667 -0.00415 91 7 H 1S 0.00409 -0.03479 0.01077 -0.00199 0.02778 92 2S -0.40475 -0.05845 -0.69049 0.11443 1.14670 93 8 H 1S -0.00118 -0.01803 -0.02030 -0.01640 -0.02337 94 2S 0.30211 0.48871 0.54724 -0.45053 -1.04412 95 9 H 1S -0.04288 -0.04505 -0.00164 -0.01723 -0.01371 96 2S -0.99058 -0.42005 0.01788 -0.09431 0.30194 97 10 H 1S 0.04349 -0.01752 0.00689 -0.01440 0.01232 98 2S 1.09736 0.46190 -0.05683 -0.10988 -0.26001 99 11 O 1S 0.01144 0.02111 0.00167 -0.00630 0.01179 100 2S -0.01817 -0.02432 -0.00866 -0.00441 -0.01477 101 2PX 0.08144 0.03628 -0.01289 0.01727 0.00004 102 2PY -0.00879 0.07580 0.02862 0.03380 0.01869 103 2PZ 0.00828 0.00752 0.08693 -0.03911 -0.07516 104 3S -0.18046 -0.34918 0.01458 0.19855 -0.20338 105 3PX 0.04443 0.01700 -0.02239 0.01128 0.02405 106 3PY 0.05896 0.19937 0.01425 -0.03221 0.07174 107 3PZ -0.01339 -0.00592 0.09276 -0.06497 -0.08523 108 4XX 0.00899 0.00758 -0.00114 -0.00976 0.00817 109 4YY -0.00551 0.00236 0.00154 0.00317 0.00061 110 4ZZ 0.00402 0.01384 -0.00137 -0.00646 0.00485 111 4XY 0.00025 -0.00039 0.00104 0.00296 -0.00023 112 4XZ 0.00050 -0.00793 0.00388 -0.00293 -0.00034 113 4YZ 0.00104 0.00207 0.00298 -0.00357 -0.00126 114 12 O 1S -0.00889 0.01316 -0.00920 -0.01052 -0.00596 115 2S 0.02561 -0.01376 0.01401 0.00151 0.01858 116 2PX -0.06634 -0.01556 -0.01241 -0.01185 -0.00900 117 2PY 0.04964 -0.05735 0.01669 -0.01868 0.03306 118 2PZ -0.02647 -0.02065 -0.06854 0.00824 0.06940 119 3S 0.06295 -0.21562 0.14770 0.25822 0.03128 120 3PX -0.04423 -0.01225 0.00254 -0.04544 -0.04544 121 3PY 0.07195 -0.13794 0.06247 0.05395 0.02237 122 3PZ -0.00889 -0.02211 -0.07238 0.00585 0.08059 123 4XX 0.00075 0.00387 -0.00552 -0.01151 0.00000 124 4YY 0.00117 0.00306 0.00123 0.00133 -0.00148 125 4ZZ -0.00071 0.00885 -0.00316 -0.00819 0.00089 126 4XY 0.00114 0.00195 -0.00038 -0.00089 0.00208 127 4XZ 0.00252 -0.00555 -0.00335 -0.00248 -0.00009 128 4YZ 0.00119 -0.00179 0.00250 0.00154 -0.00291 129 13 C 1S -0.01820 0.02206 0.00055 -0.03983 0.01501 130 2S 0.01081 -0.00954 -0.00508 0.04738 -0.01520 131 2PX -0.15226 -0.10712 0.07324 0.03696 -0.01010 132 2PY 0.05449 -0.00487 0.23199 0.02156 0.17938 133 2PZ -0.06840 0.14318 -0.04449 -0.18702 0.02484 134 3S 0.31529 -0.51766 0.02549 0.78732 -0.34085 135 3PX -0.52268 -0.45355 0.26615 0.17004 -0.06803 136 3PY 0.25772 0.04310 0.90423 0.03095 0.73430 137 3PZ -0.24973 0.64844 -0.24197 -0.78667 0.18940 138 4XX 0.00383 -0.00824 0.00270 0.01255 -0.00413 139 4YY -0.01211 0.00921 0.00604 -0.01824 0.00856 140 4ZZ 0.00215 0.00179 -0.00749 0.00403 -0.00332 141 4XY 0.00841 0.00388 0.00410 0.00410 0.01114 142 4XZ 0.00034 -0.00020 0.00031 0.00500 -0.00305 143 4YZ -0.00009 -0.00426 0.01981 0.00382 0.01304 144 14 H 1S 0.03652 -0.04026 -0.00199 0.07430 -0.03476 145 2S 0.63853 0.29012 -0.20014 0.02467 0.05022 146 15 H 1S 0.00688 -0.02989 0.00317 0.03080 -0.00474 147 2S -0.33004 -0.70183 0.25355 0.51102 -0.15234 148 16 C 1S 0.01717 -0.01156 0.04234 -0.01930 0.01577 149 2S -0.01528 -0.00311 -0.04945 0.05531 -0.00319 150 2PX 0.04388 0.13929 -0.02864 -0.10422 0.11067 151 2PY -0.09091 -0.05444 0.23536 0.05694 0.05489 152 2PZ -0.16462 0.04166 -0.04347 -0.21857 -0.13142 153 3S -0.50858 0.19615 -0.70448 0.13625 -0.49347 154 3PX 0.21508 0.70821 -0.22696 -0.41629 0.62981 155 3PY -0.23619 -0.22250 0.84584 0.39991 0.20240 156 3PZ -0.61012 0.23208 -0.21447 -0.65883 -0.20863 157 4XX 0.00174 0.00167 0.00559 -0.01397 0.00084 158 4YY 0.00296 -0.00605 -0.00933 0.01473 -0.00580 159 4ZZ -0.00627 0.00171 0.01314 -0.00435 0.00556 160 4XY 0.00763 0.00900 -0.00992 -0.00949 0.00644 161 4XZ 0.00359 0.00383 -0.00186 -0.00011 0.01352 162 4YZ -0.01530 0.00772 -0.01124 -0.01327 -0.00620 163 17 H 1S 0.00053 -0.01092 -0.09334 0.01826 -0.04585 164 2S 0.59455 0.04468 -0.76090 -0.21688 -0.13499 165 18 C 1S -0.00445 -0.02492 0.02332 0.04877 0.00879 166 2S 0.03537 0.00512 -0.06164 -0.10473 -0.00262 167 2PX -0.03515 -0.01121 -0.01776 -0.11183 0.08716 168 2PY 0.01975 0.08726 0.07627 -0.06063 0.08660 169 2PZ 0.01444 0.09107 0.04953 -0.01386 0.09530 170 3S -0.06128 0.66249 -0.39197 -0.74988 -0.03668 171 3PX -0.08484 0.14805 0.19887 -0.29790 0.42635 172 3PY 0.17825 0.21513 0.33524 -0.34960 0.31448 173 3PZ 0.11162 0.15873 0.15173 0.03030 0.49850 174 4XX 0.00385 0.00449 -0.01323 0.01235 0.00298 175 4YY 0.00162 -0.00655 0.01709 -0.00304 0.01604 176 4ZZ -0.00147 -0.00364 -0.00468 -0.00623 -0.00930 177 4XY 0.00487 -0.00832 0.00237 0.01934 -0.00107 178 4XZ 0.00462 -0.00442 -0.01219 -0.00122 -0.00257 179 4YZ 0.00138 -0.00676 0.00250 0.01171 -0.00632 180 19 H 1S -0.01900 0.01068 -0.04261 -0.05282 0.03031 181 2S -0.15895 -0.15215 0.09060 0.23625 0.41296 182 20 C 1S -0.00710 0.00147 -0.02855 -0.01133 -0.01136 183 2S 0.01209 -0.01804 0.04892 0.01619 -0.01896 184 2PX -0.08179 0.07842 0.01786 -0.15290 0.05658 185 2PY -0.05801 0.02978 0.19558 -0.04507 0.11522 186 2PZ 0.01752 0.04534 0.07403 -0.08230 0.19174 187 3S 0.23438 0.06082 0.42314 0.26152 0.46063 188 3PX -0.21426 0.45291 0.08982 -0.75703 0.12056 189 3PY -0.19437 0.22979 0.65409 -0.26075 0.50624 190 3PZ -0.02248 0.24121 0.31913 -0.42899 0.45064 191 4XX -0.00739 -0.00173 -0.00190 -0.00765 0.00318 192 4YY 0.00996 -0.00686 0.00236 0.01446 -0.00486 193 4ZZ -0.00116 0.00919 -0.00652 -0.00665 0.00075 194 4XY 0.00192 -0.00600 -0.00792 0.01171 -0.00897 195 4XZ -0.01044 0.00186 0.00363 -0.01122 -0.00426 196 4YZ 0.00271 -0.00383 -0.01590 0.00461 -0.01067 197 21 H 1S 0.02374 -0.01171 0.07652 0.02944 0.02466 198 2S -0.22390 0.03859 0.54150 -0.04225 0.21331 199 22 C 1S 0.00787 -0.01627 -0.02647 0.03719 -0.04361 200 2S -0.00337 0.00036 0.05971 -0.08489 0.05586 201 2PX -0.05596 -0.00683 0.07997 -0.09667 -0.01117 202 2PY -0.00303 -0.07378 0.08282 0.06264 0.01160 203 2PZ -0.13060 0.04912 -0.05667 -0.09963 -0.02385 204 3S 0.05781 0.47173 0.39634 -0.76568 0.73484 205 3PX -0.20887 0.05873 0.00970 -0.40896 -0.10976 206 3PY 0.04924 -0.24691 0.36088 0.29681 -0.03572 207 3PZ -0.32277 0.06666 -0.15842 -0.40146 -0.31458 208 4XX -0.00050 0.00432 0.00568 0.00295 -0.00632 209 4YY 0.00351 -0.00264 -0.01438 -0.01072 -0.01295 210 4ZZ 0.00478 -0.00473 0.00637 0.00415 0.00552 211 4XY -0.00367 0.00566 0.00599 -0.01863 0.01315 212 4XZ 0.00609 -0.00545 0.00916 0.00003 -0.00228 213 4YZ 0.00183 0.00923 0.00544 -0.00720 0.01255 214 23 H 1S 0.00936 0.02211 0.04577 -0.06335 0.01525 215 2S -0.33400 -0.21629 0.12033 -0.06065 -0.45727 66 67 68 69 70 V V V V V Eigenvalues -- 0.23559 0.25662 0.29086 0.29976 0.32056 1 1 C 1S -0.00849 0.00429 -0.00963 0.03882 0.01434 2 2S -0.00081 0.02470 0.01199 -0.01893 -0.08506 3 2PX 0.01425 -0.04859 -0.29399 -0.21600 0.16432 4 2PY 0.11994 0.01845 -0.09065 0.07748 -0.11160 5 2PZ 0.05564 0.06258 -0.14337 -0.12000 0.03571 6 3S 0.48484 -0.08971 0.21202 -1.02061 -0.07775 7 3PX -0.08375 -0.10666 -0.77726 -0.93511 0.24301 8 3PY 0.97715 0.01573 -0.97222 1.41861 -1.07389 9 3PZ 0.20884 0.00530 -0.64688 -0.28069 -0.14448 10 4XX -0.01805 -0.00416 0.00036 -0.00258 0.00187 11 4YY 0.02132 0.01008 -0.00348 0.00731 -0.00585 12 4ZZ -0.01281 0.00007 0.00995 -0.01193 0.00479 13 4XY -0.01123 -0.00325 0.00343 -0.00127 -0.02278 14 4XZ -0.00889 0.00518 -0.00332 0.01268 -0.00646 15 4YZ -0.00026 0.00085 0.00076 0.00155 -0.01393 16 2 C 1S -0.04787 0.00480 0.03323 0.01732 -0.08234 17 2S 0.07881 0.01862 -0.01132 -0.01839 0.09516 18 2PX 0.02473 0.03580 -0.03326 0.05764 0.04314 19 2PY 0.26385 0.03053 0.11485 -0.05490 0.16078 20 2PZ -0.01926 0.06211 0.01853 -0.01088 0.13230 21 3S 0.51970 -0.20816 -0.97217 -0.77088 1.74813 22 3PX -0.37190 0.13505 -0.04289 -0.50989 0.48219 23 3PY 0.83707 0.22418 0.60544 0.19136 1.21983 24 3PZ -0.13649 0.03171 0.08844 -0.20694 0.49103 25 4XX 0.00916 0.00373 0.00723 0.01734 -0.00211 26 4YY -0.03285 -0.00605 0.00425 -0.01440 -0.01832 27 4ZZ 0.01559 0.00122 -0.00861 -0.00176 0.00845 28 4XY 0.00472 -0.00675 -0.03464 0.00081 0.00493 29 4XZ 0.00850 -0.00303 -0.00427 0.01241 -0.00968 30 4YZ 0.00052 0.00411 -0.02642 -0.00620 -0.00126 31 3 C 1S 0.03931 0.01322 0.05014 0.04472 0.08119 32 2S -0.07068 0.00717 -0.03258 -0.08380 -0.10341 33 2PX -0.05351 0.01733 -0.11732 -0.02627 -0.05385 34 2PY 0.27872 0.04799 -0.11619 0.03373 0.15218 35 2PZ 0.01394 0.07332 -0.03510 -0.07447 -0.10929 36 3S -0.44525 -0.35203 -1.10750 -0.96659 -1.67233 37 3PX 0.16447 0.29085 -0.32836 -0.64308 -0.35141 38 3PY 0.89545 0.08078 -0.76262 -0.26245 1.23669 39 3PZ 0.13531 0.11095 -0.13762 -0.37126 -0.37525 40 4XX -0.01065 0.00012 0.00692 0.01993 0.00051 41 4YY 0.03317 0.00325 0.01384 -0.01432 0.01956 42 4ZZ -0.01614 -0.00626 -0.01091 -0.00157 -0.01275 43 4XY 0.00209 0.00880 0.03266 0.00041 0.00084 44 4XZ -0.00154 -0.00456 0.00021 0.01102 0.00567 45 4YZ 0.00055 -0.00496 0.02501 0.00712 -0.00357 46 4 C 1S 0.00266 0.00622 -0.03208 0.01193 -0.00944 47 2S 0.01167 0.01958 0.00932 -0.01350 0.06285 48 2PX 0.00942 -0.05707 -0.33536 -0.24632 -0.12702 49 2PY 0.10074 0.03126 0.08371 -0.10509 -0.10224 50 2PZ -0.04746 0.04908 -0.18639 -0.15941 -0.00123 51 3S -0.36879 -0.24408 0.80485 -0.42134 0.05552 52 3PX 0.06305 -0.10373 -0.97196 -0.89528 -0.07950 53 3PY 0.80083 0.40321 1.07985 -1.37999 -0.76467 54 3PZ -0.18025 -0.05798 -0.70440 -0.28318 0.14933 55 4XX 0.02039 0.00107 -0.00036 -0.01034 -0.00442 56 4YY -0.02343 0.00194 -0.00915 0.00588 0.01002 57 4ZZ 0.01065 0.00439 0.01247 -0.01070 -0.00467 58 4XY -0.00893 0.00024 -0.00732 -0.00522 -0.02203 59 4XZ 0.00876 0.00813 -0.01087 0.00150 0.00403 60 4YZ -0.00052 0.00074 -0.00071 -0.00220 -0.01214 61 5 C 1S 0.01629 -0.00367 -0.03521 -0.03174 -0.05323 62 2S -0.04908 0.03513 0.00232 0.02579 0.12681 63 2PX -0.09072 -0.04510 -0.02669 0.00946 -0.09203 64 2PY 0.09320 0.00621 -0.04518 0.11556 -0.16589 65 2PZ -0.00647 0.00149 0.00931 -0.01809 -0.05432 66 3S -0.16327 0.14179 1.21019 1.04151 0.92885 67 3PX -0.64857 -0.20620 -0.51780 0.16456 0.16952 68 3PY 0.31235 0.14625 0.37968 0.41341 -1.11444 69 3PZ -0.30466 -0.14341 -0.33682 0.06840 -0.00580 70 4XX -0.01468 -0.00056 -0.01659 0.01505 0.02050 71 4YY 0.01728 0.01180 0.00313 -0.01378 -0.03111 72 4ZZ -0.00252 -0.00335 -0.00467 0.00226 0.00971 73 4XY -0.00728 -0.00046 0.01534 0.03620 -0.00259 74 4XZ -0.00667 0.00098 -0.01590 0.01008 0.00806 75 4YZ -0.00227 0.00314 0.01102 0.02566 -0.00067 76 6 C 1S -0.01076 -0.00777 -0.03235 -0.02358 0.05504 77 2S 0.04021 0.06132 0.02536 0.03365 -0.13343 78 2PX 0.10290 -0.02990 -0.06493 -0.02633 0.10097 79 2PY 0.09932 0.03478 0.02169 -0.16868 -0.14949 80 2PZ 0.01285 0.01451 -0.01022 -0.04018 0.07049 81 3S 0.05339 0.11145 0.93939 0.61077 -0.95299 82 3PX 0.70261 0.06317 -0.52011 0.06382 -0.19167 83 3PY 0.36681 -0.00342 -0.53594 -0.85131 -1.06314 84 3PZ 0.35831 -0.00155 -0.38578 -0.04819 -0.02408 85 4XX 0.01603 0.00620 -0.01350 0.01419 -0.02199 86 4YY -0.01854 0.00493 0.00881 -0.00456 0.03163 87 4ZZ 0.00297 -0.00042 -0.00519 -0.00031 -0.00973 88 4XY -0.00365 -0.00062 -0.01315 -0.03320 -0.00099 89 4XZ 0.00865 0.00517 -0.01529 0.00809 -0.00790 90 4YZ 0.00062 -0.00365 -0.01017 -0.02321 0.00065 91 7 H 1S 0.04307 0.01858 -0.11028 0.00367 -0.02809 92 2S 0.10786 0.36969 0.46263 -0.02561 0.46369 93 8 H 1S -0.04295 0.00840 -0.10288 0.00387 0.00944 94 2S -0.21371 0.32133 0.23982 -0.06382 -0.30234 95 9 H 1S -0.05034 -0.00169 0.01537 0.13212 0.02441 96 2S 0.34637 0.07076 0.01650 -0.57149 0.31703 97 10 H 1S 0.04715 0.01986 0.01509 0.11985 -0.03484 98 2S -0.35409 -0.02446 0.07260 -0.53149 -0.26685 99 11 O 1S 0.04229 0.01250 0.05454 -0.06117 -0.02934 100 2S -0.08892 -0.00849 -0.05757 0.06106 0.02611 101 2PX 0.02174 0.00471 0.07267 0.07695 0.12922 102 2PY 0.10179 0.01008 0.09409 -0.08764 -0.04623 103 2PZ 0.01444 -0.00798 0.04084 0.04028 0.05150 104 3S -0.59997 -0.26255 -1.07448 1.24502 0.61478 105 3PX 0.03425 0.04226 0.25906 0.13687 0.08389 106 3PY 0.26962 0.08868 0.44608 -0.50785 -0.24611 107 3PZ 0.01978 -0.01187 0.09543 0.13633 0.04719 108 4XX 0.01389 0.00591 0.02886 -0.03374 -0.01316 109 4YY -0.00683 -0.00050 -0.00093 0.00242 -0.00324 110 4ZZ 0.00766 0.01051 0.03172 -0.03560 -0.02094 111 4XY -0.00024 -0.00011 0.00467 0.00807 0.01164 112 4XZ 0.00586 0.00338 -0.00155 -0.00224 -0.00082 113 4YZ 0.00221 -0.00202 0.00601 0.00101 0.00183 114 12 O 1S -0.04751 -0.00654 0.04158 -0.07120 0.03950 115 2S 0.08627 0.01703 -0.04655 0.06276 -0.02855 116 2PX -0.03632 0.00545 0.06183 0.03086 -0.12465 117 2PY 0.09990 0.03073 -0.05377 0.11040 -0.04727 118 2PZ -0.01112 -0.01159 0.03162 0.03037 -0.05952 119 3S 0.72122 0.06623 -0.80289 1.46319 -0.86163 120 3PX -0.06929 0.01973 0.23502 0.06053 -0.07589 121 3PY 0.30659 0.04812 -0.31180 0.61015 -0.33682 122 3PZ -0.00840 -0.00932 0.07835 0.14855 -0.07898 123 4XX -0.01853 -0.00265 0.02267 -0.03951 0.02007 124 4YY 0.00567 -0.00151 -0.00418 -0.00153 0.00223 125 4ZZ -0.01388 0.00156 0.02331 -0.04398 0.03013 126 4XY -0.00144 -0.00024 -0.00143 -0.00879 0.01435 127 4XZ -0.00622 0.00058 0.00181 0.00182 0.00167 128 4YZ 0.00302 0.00285 -0.00409 0.00397 0.00164 129 13 C 1S -0.01113 0.07187 -0.02517 0.00898 0.00595 130 2S 0.00029 0.03005 0.05057 -0.00973 0.00466 131 2PX 0.00127 0.05691 0.06896 -0.05754 0.00813 132 2PY -0.08436 0.02576 -0.03501 -0.00754 0.10147 133 2PZ -0.01698 0.13089 -0.05338 0.01508 -0.00490 134 3S 0.28522 -2.13191 0.54321 -0.13444 -0.22623 135 3PX -0.05231 0.69940 0.01044 -0.08985 0.02636 136 3PY -0.49012 0.21693 0.03166 -0.01160 0.03903 137 3PZ -0.18950 1.68622 -0.39282 0.17972 0.14964 138 4XX 0.00102 -0.01601 0.00590 -0.00366 -0.00315 139 4YY -0.00203 0.00249 -0.00254 0.00067 0.00224 140 4ZZ -0.00073 0.02383 0.00028 0.00732 0.00216 141 4XY -0.01836 -0.00015 0.00092 0.00089 -0.00913 142 4XZ 0.00104 0.01090 0.00321 -0.00317 0.00115 143 4YZ -0.01094 0.00383 0.00323 0.00082 -0.00427 144 14 H 1S 0.00524 -0.02969 0.01075 0.00285 -0.01347 145 2S 0.00649 -0.44956 -0.11068 0.07432 -0.02101 146 15 H 1S 0.00569 -0.05558 0.01880 -0.00315 -0.00634 147 2S 0.07312 -0.15039 0.20160 -0.18220 -0.01547 148 16 C 1S -0.00972 -0.08116 0.00593 0.00460 -0.02495 149 2S 0.01054 0.02312 -0.00727 0.01537 0.02567 150 2PX -0.05740 -0.16499 -0.06012 0.12068 -0.01179 151 2PY -0.02942 -0.14457 0.07643 -0.03469 -0.07942 152 2PZ 0.13291 -0.03460 -0.03073 -0.01688 -0.04551 153 3S 0.21406 2.17546 -0.14244 -0.19481 0.60761 154 3PX -0.06211 -0.58336 0.19850 0.22094 -0.25938 155 3PY 0.03614 -1.33818 0.64898 -0.04740 -0.40850 156 3PZ 0.17646 0.08397 -0.13764 0.14050 -0.26807 157 4XX -0.00118 -0.00929 0.00023 -0.01071 -0.01538 158 4YY -0.00044 0.00232 0.00389 0.00979 0.00623 159 4ZZ -0.00239 -0.00387 -0.00338 0.00590 0.00458 160 4XY 0.01519 -0.00454 -0.00009 0.00186 0.01178 161 4XZ -0.00812 0.00077 -0.00167 0.00272 0.00122 162 4YZ -0.00439 0.00555 0.00102 0.00747 -0.01098 163 17 H 1S 0.00012 0.00184 0.00256 0.04346 0.01608 164 2S -0.14690 0.45256 -0.53585 0.12498 0.25393 165 18 C 1S -0.02114 0.03688 -0.00281 -0.00570 -0.00373 166 2S 0.01720 -0.01376 -0.07157 -0.06057 0.02420 167 2PX 0.02694 -0.10603 -0.01931 -0.03712 -0.08828 168 2PY -0.04948 0.06773 0.00656 0.03359 -0.08310 169 2PZ -0.05317 -0.06414 0.05475 0.06354 0.00292 170 3S 0.56717 -0.90764 0.42664 0.38991 0.06129 171 3PX 0.03639 -0.82865 0.21930 0.09104 -0.56008 172 3PY -0.47087 -0.16105 -0.39821 0.02355 -0.46930 173 3PZ -0.11840 -0.49909 0.24845 0.11728 -0.23190 174 4XX -0.00628 0.02224 0.00007 0.00893 0.00973 175 4YY -0.00591 -0.00844 -0.00677 -0.01117 -0.01068 176 4ZZ 0.00832 -0.00582 -0.00333 -0.00717 0.00068 177 4XY -0.00363 0.00704 0.00751 -0.00761 -0.00447 178 4XZ 0.00816 0.01538 -0.00417 -0.01329 0.00511 179 4YZ -0.00417 0.01407 0.00606 -0.00667 -0.00180 180 19 H 1S 0.03616 -0.00433 -0.03900 -0.00939 0.02596 181 2S 0.02610 -0.42795 0.29394 -0.01134 -0.15529 182 20 C 1S 0.04078 -0.07820 -0.00603 0.00802 0.01519 183 2S -0.03913 0.03960 -0.01461 0.00400 -0.04153 184 2PX 0.07256 -0.10842 -0.04147 0.11287 -0.01048 185 2PY -0.08912 0.18609 -0.03008 0.02785 -0.04782 186 2PZ -0.09583 -0.08144 -0.00460 -0.02578 0.07337 187 3S -0.86500 2.09205 0.22848 -0.12685 -0.36234 188 3PX 0.09013 -0.47580 -0.17154 -0.01298 0.37731 189 3PY -0.33900 1.57819 -0.22059 0.17597 -0.10765 190 3PZ -0.09280 -0.13153 -0.24602 0.02215 0.39649 191 4XX 0.00698 -0.01057 -0.00198 -0.00648 0.01120 192 4YY 0.00020 0.00144 0.00413 0.00851 -0.01173 193 4ZZ 0.00302 -0.00115 -0.00625 0.00783 -0.00166 194 4XY 0.01120 0.00614 0.00661 0.00081 0.00836 195 4XZ 0.00392 0.00500 -0.00094 0.00191 -0.00146 196 4YZ -0.00021 -0.01089 0.00540 -0.00682 -0.00885 197 21 H 1S -0.00354 0.01023 -0.00068 0.04515 -0.03788 198 2S 0.00469 0.77652 -0.19181 0.21368 -0.18307 199 22 C 1S 0.01087 0.03089 0.01505 0.00034 0.00158 200 2S -0.02410 0.00462 -0.05365 -0.04967 -0.00756 201 2PX 0.00009 -0.09501 -0.04294 -0.03396 0.08357 202 2PY -0.03831 -0.04251 -0.01893 -0.03515 -0.09496 203 2PZ 0.08407 -0.02960 -0.00151 0.04342 0.01765 204 3S -0.32459 -0.93427 -0.55518 0.03962 -0.00817 205 3PX 0.14937 -0.81246 -0.22022 -0.05360 0.50519 206 3PY -0.45276 0.09389 -0.12345 -0.13768 -0.49762 207 3PZ 0.33222 -0.55602 -0.14439 -0.02305 0.33120 208 4XX -0.00070 0.02645 -0.00414 0.00700 -0.00845 209 4YY 0.00611 -0.01954 -0.00711 -0.00681 0.01132 210 4ZZ -0.00590 0.00008 0.00095 -0.00930 -0.00029 211 4XY -0.00110 -0.00640 -0.00734 0.00424 -0.00270 212 4XZ -0.01256 0.01395 -0.00614 -0.01409 -0.00082 213 4YZ -0.00330 -0.01256 -0.00121 0.00909 -0.00387 214 23 H 1S -0.03349 -0.01081 -0.03669 -0.00171 -0.01448 215 2S 0.07366 -0.39674 -0.09095 -0.11923 0.10956 71 72 73 74 75 V V V V V Eigenvalues -- 0.32641 0.35521 0.37798 0.44462 0.46947 1 1 C 1S -0.07282 0.01081 0.09861 -0.05266 0.01068 2 2S -0.00070 0.01432 -0.14279 0.21645 -0.24123 3 2PX -0.10784 0.02262 0.04594 0.22173 0.35436 4 2PY 0.00273 -0.00371 -0.00959 0.17614 -0.05934 5 2PZ -0.15740 0.06040 -0.09561 0.04700 0.21536 6 3S 2.05815 -0.37731 -2.07926 0.56461 0.33932 7 3PX -0.35568 0.00695 -0.05591 0.22369 1.39811 8 3PY -0.32219 -0.21459 -0.03590 2.36315 -0.70982 9 3PZ -0.24995 -0.07375 -0.00342 0.52107 0.81461 10 4XX -0.01273 0.00088 0.01163 0.03054 -0.02753 11 4YY -0.00831 0.00549 0.01283 -0.03562 0.00912 12 4ZZ 0.00152 0.00098 -0.01562 0.00835 -0.01857 13 4XY 0.00927 -0.01201 -0.00024 -0.00810 -0.01677 14 4XZ -0.03083 0.00637 0.01630 0.02152 -0.03884 15 4YZ -0.00029 -0.00648 0.01041 -0.01488 -0.00331 16 2 C 1S 0.04228 -0.02583 -0.03047 0.05034 -0.02892 17 2S -0.10783 0.03983 0.07960 0.02949 0.01616 18 2PX -0.24436 0.08893 0.14972 0.11605 -0.11607 19 2PY 0.03950 0.08689 -0.07685 -0.16273 -0.11408 20 2PZ -0.06964 0.06603 0.09793 -0.01492 0.09050 21 3S -0.25856 0.50065 0.30887 -2.07645 0.52067 22 3PX -0.79695 0.22271 0.50134 -0.66002 1.42721 23 3PY 0.84100 0.42096 -0.40084 -1.67829 -0.93566 24 3PZ -0.37363 0.28663 0.28182 -0.46323 0.21546 25 4XX 0.00468 0.00907 -0.00591 0.00293 -0.02107 26 4YY 0.00372 -0.00683 0.00788 0.00421 -0.02690 27 4ZZ -0.00206 -0.00168 0.00466 -0.00319 0.03502 28 4XY -0.00256 0.00096 -0.00214 -0.00395 0.02071 29 4XZ 0.00490 -0.00328 -0.00557 0.00593 -0.01170 30 4YZ -0.00979 -0.00324 0.00487 0.00773 0.01648 31 3 C 1S -0.00562 0.01900 0.02651 -0.05159 0.03620 32 2S 0.05369 -0.02859 -0.08199 -0.00487 -0.17876 33 2PX 0.22199 -0.08298 -0.17073 -0.11933 -0.24981 34 2PY -0.00163 0.07996 -0.09978 -0.17472 -0.00005 35 2PZ 0.03005 -0.07171 -0.11665 -0.00101 -0.10603 36 3S -0.58026 -0.36887 -0.10426 2.06847 -0.39947 37 3PX 0.50124 -0.23991 -0.29212 0.83993 -1.04523 38 3PY 0.50878 0.47271 -0.32504 -1.64674 -1.12527 39 3PZ 0.23361 -0.28270 -0.21307 0.43515 -0.36590 40 4XX 0.00416 -0.01587 0.00637 -0.00035 -0.00202 41 4YY -0.00718 0.00899 -0.00702 -0.00452 -0.01073 42 4ZZ -0.00286 0.00324 -0.00744 0.00535 0.00594 43 4XY 0.01427 0.00271 -0.00343 0.00209 0.00755 44 4XZ -0.00541 0.00352 0.00520 -0.00394 0.00178 45 4YZ 0.00645 -0.00078 -0.00137 0.00002 -0.00990 46 4 C 1S 0.05439 -0.01080 -0.09893 0.04897 -0.00660 47 2S 0.02479 0.00289 0.14258 -0.17914 -0.09687 48 2PX -0.08974 -0.01220 -0.05494 -0.25869 -0.34940 49 2PY -0.00115 0.00605 0.00498 0.16590 0.01188 50 2PZ 0.07198 -0.04558 0.11710 -0.03623 -0.21209 51 3S -1.74059 0.35926 1.99560 -0.64823 0.04898 52 3PX -0.26394 0.08721 0.18386 -0.29032 -1.47434 53 3PY -0.37191 -0.11132 0.20267 2.40459 -0.55813 54 3PZ -0.09005 0.07252 0.07264 -0.47858 -0.78189 55 4XX 0.00645 0.00489 -0.01872 -0.03225 -0.02161 56 4YY 0.00629 -0.00762 -0.01225 0.03366 -0.00644 57 4ZZ 0.00115 0.00105 0.02052 -0.00324 -0.00056 58 4XY 0.00474 -0.01258 0.00102 -0.01264 -0.02060 59 4XZ 0.02931 -0.00522 -0.01905 -0.01874 -0.01166 60 4YZ 0.00145 -0.00631 0.00966 -0.01489 -0.00982 61 5 C 1S -0.00166 -0.02088 0.05157 -0.11218 0.00305 62 2S 0.06555 0.04311 -0.11805 0.05066 -0.06795 63 2PX -0.12611 -0.03898 0.20266 -0.09861 -0.05914 64 2PY 0.11723 -0.07657 -0.02582 -0.16692 0.18539 65 2PZ -0.06828 -0.00447 0.13612 -0.09448 -0.01342 66 3S -0.61767 0.50853 -0.53102 3.67837 -1.46159 67 3PX -0.35578 0.07170 0.72801 -1.51183 -0.50686 68 3PY 1.11950 -0.67894 -0.16766 -1.71767 2.45556 69 3PZ -0.32827 0.04741 0.46801 -0.93740 -0.44244 70 4XX 0.00342 0.00119 0.00504 0.00101 -0.00476 71 4YY 0.01942 -0.01152 0.00646 -0.04205 -0.02706 72 4ZZ -0.00466 0.00650 -0.00863 0.00605 0.00160 73 4XY -0.00197 -0.00096 -0.00088 0.00260 0.01910 74 4XZ -0.00399 0.00029 0.00471 -0.02358 -0.01443 75 4YZ 0.00227 -0.00125 0.00649 0.00534 0.01218 76 6 C 1S -0.01241 0.02182 -0.05076 0.11098 -0.00561 77 2S -0.06680 -0.03033 0.10565 -0.04746 -0.18934 78 2PX 0.11541 0.02675 -0.17998 0.12008 0.16578 79 2PY 0.10578 -0.06263 -0.01445 -0.14953 0.08279 80 2PZ 0.06529 0.00657 -0.13275 0.07006 0.13864 81 3S 1.16282 -0.56565 0.50863 -3.65630 1.72833 82 3PX 0.21865 -0.06880 -0.76216 1.47993 0.36125 83 3PY 0.81758 -0.65086 -0.14314 -1.69200 2.61678 84 3PZ 0.22787 -0.05264 -0.50075 0.93712 0.34374 85 4XX -0.00300 -0.00340 -0.00475 -0.00324 0.00421 86 4YY -0.02230 0.01497 -0.00624 0.04453 -0.01913 87 4ZZ 0.00314 -0.00559 0.00517 -0.00703 -0.00140 88 4XY -0.01263 0.00116 0.00232 0.00499 -0.00563 89 4XZ 0.00085 -0.00111 -0.00787 0.02094 0.01219 90 4YZ -0.00879 0.00172 0.00555 0.00600 -0.00342 91 7 H 1S -0.00156 -0.02099 0.00768 0.06180 0.03030 92 2S -0.16542 0.33704 0.12666 -0.41859 -0.04747 93 8 H 1S -0.03951 0.01415 -0.00223 -0.00846 0.06327 94 2S 0.24281 -0.36755 -0.10465 0.33968 -0.09142 95 9 H 1S -0.00014 -0.00233 0.04645 -0.13784 -0.00120 96 2S 0.03977 0.16737 -0.43622 0.89089 -0.29856 97 10 H 1S 0.03669 -0.01022 -0.05613 0.12822 0.06870 98 2S -0.16777 -0.11979 0.47127 -0.84741 0.17966 99 11 O 1S -0.03104 0.00184 0.04394 0.04281 -0.00889 100 2S 0.00288 -0.00613 -0.07379 0.05005 0.00138 101 2PX -0.00735 0.04000 -0.00456 0.01657 -0.00193 102 2PY -0.06391 0.01730 0.12119 -0.07374 -0.00372 103 2PZ -0.00968 0.01613 -0.02334 0.05024 -0.00793 104 3S 0.75275 -0.00818 -0.73813 -1.53435 0.33631 105 3PX 0.01714 0.02236 0.00726 0.17359 0.21890 106 3PY -0.32905 0.01825 0.40461 0.48365 -0.10947 107 3PZ 0.02784 0.01406 -0.06861 0.01474 0.14655 108 4XX -0.02114 0.00000 0.00576 0.04482 -0.00215 109 4YY -0.01162 0.00346 0.00265 -0.00028 -0.00024 110 4ZZ -0.02638 -0.00205 0.02039 0.05670 -0.00361 111 4XY 0.00243 0.00400 0.00184 0.00967 0.01191 112 4XZ 0.01186 -0.00424 -0.00788 -0.00659 0.00052 113 4YZ -0.00780 0.00403 -0.00427 0.00815 0.00597 114 12 O 1S 0.03453 0.00307 -0.03650 -0.04152 0.01496 115 2S -0.00601 -0.00611 0.06627 -0.04775 0.04847 116 2PX 0.05197 -0.04223 -0.01256 -0.03261 0.01482 117 2PY -0.07634 0.00538 0.11568 -0.08564 0.05291 118 2PZ 0.03166 -0.02305 0.02537 -0.05124 0.01851 119 3S -0.78948 -0.06679 0.56988 1.49947 -0.66745 120 3PX 0.14254 -0.03152 -0.03774 -0.20436 -0.16486 121 3PY -0.35153 -0.01650 0.33875 0.46196 -0.23360 122 3PZ 0.02940 -0.02118 0.04988 -0.00634 -0.16375 123 4XX 0.02233 0.00085 -0.00323 -0.04668 0.02060 124 4YY 0.01397 -0.00461 -0.00286 0.00423 0.00643 125 4ZZ 0.02879 0.00226 -0.01470 -0.05275 0.03261 126 4XY -0.00046 0.00406 0.00076 0.00375 0.01456 127 4XZ -0.01154 0.00367 0.00949 0.00736 -0.01123 128 4YZ -0.01036 0.00477 -0.00331 0.01056 0.00076 129 13 C 1S -0.00515 -0.00124 -0.00414 -0.00462 -0.01362 130 2S 0.01112 -0.00095 0.00194 0.00673 -0.02325 131 2PX 0.00923 0.00379 0.00470 -0.00454 -0.02656 132 2PY 0.18637 -0.10678 0.15433 0.00375 -0.06544 133 2PZ -0.01805 0.00247 -0.01377 0.00392 0.13550 134 3S 0.13467 0.07318 0.06282 0.11041 0.14701 135 3PX -0.11623 -0.07725 -0.02564 0.00280 0.10630 136 3PY -0.26203 -1.06566 -0.19098 0.19850 -0.01881 137 3PZ -0.06770 0.06710 -0.03728 -0.12361 -0.30014 138 4XX 0.00041 0.00181 -0.00174 0.00209 0.00608 139 4YY -0.00308 -0.00678 0.00011 -0.00249 -0.01302 140 4ZZ 0.00607 0.00561 -0.00020 -0.00110 -0.01109 141 4XY -0.00409 0.01221 -0.01866 -0.00771 0.00304 142 4XZ -0.00141 -0.00035 -0.00194 -0.00308 -0.01935 143 4YZ -0.01556 -0.02931 -0.01087 0.00648 -0.00451 144 14 H 1S 0.00150 0.01156 -0.01740 0.00279 -0.05527 145 2S 0.05142 0.01684 -0.00633 0.00814 -0.10506 146 15 H 1S 0.01128 -0.00767 0.01022 0.02478 0.09651 147 2S -0.02373 0.02340 0.00000 0.00433 0.06116 148 16 C 1S -0.03651 0.00505 -0.04548 -0.01705 0.00719 149 2S 0.00952 -0.02574 0.01047 -0.00166 0.01487 150 2PX 0.07723 0.13535 -0.05341 -0.10285 0.02150 151 2PY -0.09550 -0.07340 -0.05691 0.04079 -0.01094 152 2PZ -0.02027 0.27385 -0.03732 -0.07663 -0.06782 153 3S 1.11727 -0.10306 1.27694 0.51062 -0.31580 154 3PX -0.68735 0.58775 -0.69945 -0.29613 0.04244 155 3PY -0.84807 -0.47315 -0.58744 -0.00573 0.23069 156 3PZ -0.56080 0.72327 -0.44431 -0.35760 0.25099 157 4XX -0.01115 0.01092 -0.02105 -0.00163 0.00268 158 4YY 0.01068 -0.00537 0.00204 0.00046 -0.00676 159 4ZZ 0.00053 -0.00520 0.00822 -0.00483 -0.00095 160 4XY -0.01271 -0.00699 -0.01218 -0.01281 0.00057 161 4XZ 0.00562 0.01298 -0.00702 -0.01058 0.00607 162 4YZ -0.01921 -0.00952 -0.01761 0.00513 0.02209 163 17 H 1S 0.01443 -0.04813 -0.02312 0.00735 0.03586 164 2S 0.49881 0.13272 0.19977 -0.10182 -0.09721 165 18 C 1S 0.05395 0.03624 0.06197 0.03233 -0.00268 166 2S -0.00878 -0.00112 -0.03689 -0.01492 0.06702 167 2PX -0.11381 0.13860 -0.16016 -0.03950 0.04663 168 2PY 0.04482 0.22253 -0.03759 0.00922 -0.02760 169 2PZ -0.07734 -0.01026 -0.11816 -0.11069 0.02280 170 3S -2.38894 -1.90706 -2.06351 -0.79182 0.02324 171 3PX -1.08029 0.58048 -1.13259 -0.43106 0.04455 172 3PY 1.19532 2.32536 0.86451 0.20144 0.05862 173 3PZ -0.86795 -0.04350 -0.78587 -0.24673 0.06987 174 4XX -0.00215 -0.02008 0.00142 -0.00118 0.01636 175 4YY -0.00225 0.01542 0.00021 0.01550 -0.00720 176 4ZZ -0.00114 0.00364 -0.00143 -0.00371 0.00067 177 4XY -0.00758 0.00029 -0.00374 -0.00085 -0.00234 178 4XZ -0.01063 -0.01190 -0.00098 0.01027 0.00215 179 4YZ -0.00467 -0.00262 -0.00435 -0.00307 0.00540 180 19 H 1S 0.00580 -0.03696 0.03896 0.06848 -0.02053 181 2S -0.83417 -0.31348 -0.72793 -0.24312 0.03991 182 20 C 1S 0.03358 -0.00261 0.04588 0.02200 -0.00914 183 2S 0.00233 0.01776 -0.01160 0.00459 -0.03933 184 2PX -0.07828 -0.14259 0.01428 0.11344 -0.32361 185 2PY -0.10694 -0.10714 -0.06873 0.00920 -0.05205 186 2PZ 0.01415 -0.24453 0.03439 0.04879 0.02006 187 3S -1.21940 0.06668 -1.40745 -0.58673 0.36214 188 3PX 0.80315 -0.65085 0.77499 0.24582 0.20955 189 3PY -0.99274 -0.61792 -0.64280 -0.10360 0.13285 190 3PZ 0.65275 -0.67673 0.64123 0.31841 -0.27529 191 4XX 0.00655 -0.01208 0.01708 0.00184 0.01505 192 4YY -0.00999 0.00485 -0.01083 0.00649 -0.01430 193 4ZZ 0.00239 0.00522 0.00123 0.00295 -0.01619 194 4XY -0.01181 -0.01002 -0.01163 -0.00910 -0.00467 195 4XZ -0.00443 -0.01327 0.01009 0.01139 0.00388 196 4YZ -0.01986 -0.00557 -0.01759 -0.00186 0.00374 197 21 H 1S 0.00544 0.05352 0.02271 0.04500 0.00630 198 2S -0.67728 -0.15381 -0.32072 -0.01107 0.06282 199 22 C 1S -0.05258 -0.03510 -0.06368 -0.03258 0.01129 200 2S -0.03500 -0.01360 0.06779 0.05679 0.12568 201 2PX 0.09930 -0.12450 0.16439 0.04021 0.06804 202 2PY 0.03703 0.21987 0.00269 0.05343 -0.07472 203 2PZ 0.09165 -0.03660 0.10836 0.08607 -0.03021 204 3S 2.53414 1.85280 2.17828 0.76743 -0.29938 205 3PX 1.19181 -0.45337 1.27330 0.49460 -0.20108 206 3PY 1.31583 2.36256 0.90311 0.20226 0.16822 207 3PZ 0.72119 -0.43819 0.70819 0.25548 -0.14219 208 4XX 0.00541 0.01797 -0.00226 0.00151 0.00196 209 4YY -0.00459 -0.01891 0.00524 -0.00747 0.02313 210 4ZZ -0.00013 -0.00054 0.00213 0.00202 0.01225 211 4XY -0.00615 -0.00039 -0.00625 0.00065 0.00020 212 4XZ 0.00763 0.01194 0.00646 -0.00862 0.03858 213 4YZ -0.00668 -0.00089 -0.00541 0.00206 -0.00801 214 23 H 1S -0.01902 0.02744 -0.02796 -0.03768 0.09654 215 2S 0.87460 0.31872 0.78113 0.27073 -0.04410 76 77 78 79 80 V V V V V Eigenvalues -- 0.47793 0.48875 0.51352 0.52740 0.53410 1 1 C 1S 0.01023 0.00276 0.02337 0.00097 -0.01161 2 2S 0.17708 0.12858 -0.20234 -0.02715 -0.19552 3 2PX 0.14782 0.31033 0.01878 -0.03234 0.06025 4 2PY 0.05535 0.08577 -0.12826 -0.05407 -0.05156 5 2PZ 0.23995 -0.21981 0.12817 -0.20677 0.00942 6 3S -0.52355 -0.26833 0.52119 0.33217 0.23922 7 3PX 1.08553 0.16430 0.19524 0.31083 0.11671 8 3PY -0.36093 -0.02932 0.32149 -0.11648 0.04303 9 3PZ 0.42453 0.44596 0.06770 0.27695 0.02281 10 4XX 0.02228 0.03539 0.02134 0.00270 -0.04462 11 4YY 0.01121 -0.01021 -0.01020 -0.00072 -0.00352 12 4ZZ 0.00750 0.00286 -0.01359 0.00513 -0.00811 13 4XY -0.00952 -0.01959 0.00449 0.03405 -0.01927 14 4XZ 0.02202 0.02029 0.02605 0.01226 -0.03355 15 4YZ -0.00750 -0.00843 0.00127 0.02153 -0.01989 16 2 C 1S -0.02957 -0.01644 -0.01694 0.01267 -0.00796 17 2S 0.12005 0.13473 0.03159 -0.03572 -0.28461 18 2PX 0.22169 0.30097 0.13092 0.05014 0.08292 19 2PY 0.06740 -0.03918 -0.05384 0.23127 -0.07119 20 2PZ 0.07048 -0.06049 0.11875 -0.21181 -0.14965 21 3S 0.72586 0.06759 -0.13901 0.35378 0.57416 22 3PX 0.61759 0.01928 -0.16655 0.00159 -0.33041 23 3PY -0.77208 -0.28928 -0.29748 -0.36136 -0.07942 24 3PZ 0.35637 0.11611 -0.21480 0.33925 0.20735 25 4XX 0.01464 0.00086 -0.00776 -0.02072 0.00156 26 4YY 0.02226 0.00698 0.00670 0.04219 -0.04731 27 4ZZ -0.02812 0.00781 -0.01716 -0.00811 -0.00222 28 4XY 0.00596 0.00563 0.02776 -0.01497 0.03634 29 4XZ -0.00407 0.00409 -0.02291 -0.00405 -0.01672 30 4YZ -0.02096 0.00264 -0.02197 0.00678 -0.00158 31 3 C 1S 0.01692 0.00305 -0.01849 0.01402 -0.00514 32 2S 0.00555 -0.00028 -0.00998 0.05147 -0.08828 33 2PX 0.11883 0.30168 0.10894 -0.04240 -0.11875 34 2PY -0.15316 -0.03310 0.05496 -0.26949 0.08681 35 2PZ -0.00863 -0.09543 0.12518 -0.14381 0.00045 36 3S -0.14919 0.07262 0.31428 -0.06742 0.03581 37 3PX -0.67135 -0.74185 -0.24873 0.09391 0.12067 38 3PY -0.27512 -0.30440 -0.27314 0.30732 -0.14659 39 3PZ -0.08105 0.03309 -0.13974 0.07316 -0.23255 40 4XX 0.03164 0.00812 -0.00304 -0.02296 0.00911 41 4YY 0.02572 -0.00052 0.00834 0.04245 -0.03816 42 4ZZ -0.04373 0.00017 -0.01915 -0.00516 0.01202 43 4XY 0.00750 -0.00073 -0.02387 0.00783 -0.03601 44 4XZ 0.00452 0.00144 -0.02198 0.01399 0.00698 45 4YZ 0.02930 0.00340 0.02356 -0.00315 0.00354 46 4 C 1S -0.00547 -0.00762 0.02163 0.00453 -0.00637 47 2S 0.25034 0.16572 -0.19875 -0.02426 -0.20084 48 2PX -0.25934 0.13261 -0.06898 -0.07731 0.00927 49 2PY -0.09266 -0.07810 0.14994 0.03112 0.02822 50 2PZ -0.04034 -0.31977 0.14595 -0.23274 0.03178 51 3S -0.64713 -0.17810 0.58080 0.25750 0.09668 52 3PX -0.58259 -0.55927 0.07603 0.10772 -0.07365 53 3PY -0.55522 -0.23300 -0.05854 0.05174 -0.06605 54 3PZ -0.39177 0.02323 -0.12769 0.22206 -0.00836 55 4XX 0.02522 0.03264 0.01712 0.01284 -0.03858 56 4YY -0.00373 -0.00969 -0.00849 0.00212 0.00029 57 4ZZ 0.01585 0.00549 -0.01145 0.00147 -0.01119 58 4XY -0.01181 0.01225 -0.00757 -0.03367 0.02067 59 4XZ 0.03489 0.02302 0.02427 0.00907 -0.04097 60 4YZ 0.00205 0.00494 -0.00234 -0.02731 0.00992 61 5 C 1S 0.00761 0.00760 -0.02086 -0.02378 0.01164 62 2S 0.19399 0.20387 -0.09107 -0.10081 -0.11569 63 2PX -0.15200 0.09617 -0.29473 -0.12970 0.15381 64 2PY 0.02034 -0.13052 0.20014 0.34193 -0.14604 65 2PZ -0.06674 -0.24155 0.11372 -0.24312 0.22205 66 3S -1.24495 -0.45584 -0.04232 -0.28832 0.08033 67 3PX -0.14090 -0.21582 0.29538 0.19889 -0.20226 68 3PY 1.60921 0.82336 -0.35943 -0.45522 0.33934 69 3PZ -0.15842 0.03613 -0.05074 0.22694 -0.27238 70 4XX 0.00252 -0.00516 -0.01442 -0.00166 -0.00413 71 4YY 0.02389 0.04104 -0.03344 -0.05445 0.00426 72 4ZZ -0.00042 0.00159 0.00671 0.01759 -0.01245 73 4XY -0.00780 -0.01744 0.00681 0.00335 0.01546 74 4XZ -0.00227 0.00423 -0.03103 -0.02214 0.00058 75 4YZ -0.00790 -0.00495 -0.01013 0.01040 0.00574 76 6 C 1S -0.00220 0.00742 -0.01169 -0.02426 0.01248 77 2S 0.13074 0.16592 -0.09306 -0.11983 -0.13053 78 2PX -0.05299 0.15256 -0.27093 -0.08263 0.18853 79 2PY 0.13374 0.18665 -0.22389 -0.31494 0.16824 80 2PZ 0.04759 -0.21650 0.09777 -0.26423 0.18249 81 3S 0.86668 0.21577 -0.29708 -0.08349 0.17306 82 3PX 0.26878 -0.02433 0.44919 0.21862 -0.16020 83 3PY 1.47334 0.31444 0.39673 0.76365 -0.11955 84 3PZ 0.22655 0.23029 0.07812 0.33948 -0.12979 85 4XX 0.00849 -0.00724 -0.01496 -0.00048 -0.00444 86 4YY 0.03159 0.04518 -0.02670 -0.05701 0.00160 87 4ZZ -0.00103 0.00020 0.00634 0.01605 -0.01273 88 4XY 0.01724 0.01864 -0.00628 -0.00080 -0.01610 89 4XZ 0.01434 0.00920 -0.02666 -0.02214 0.00009 90 4YZ 0.01333 0.00819 0.01193 -0.00934 -0.00277 91 7 H 1S -0.10521 0.00575 -0.16925 0.04280 -0.01551 92 2S 0.11061 -0.03110 -0.14729 0.07792 -0.22223 93 8 H 1S -0.09666 0.01591 -0.15603 0.04025 -0.00757 94 2S 0.17458 0.02133 -0.02097 0.04432 -0.19675 95 9 H 1S -0.04375 -0.01707 -0.14562 -0.12191 0.09390 96 2S -0.12391 0.01797 0.04237 -0.00873 -0.03849 97 10 H 1S -0.00879 -0.00426 -0.12507 -0.12208 0.09007 98 2S 0.22247 0.13422 -0.01375 0.00933 -0.02855 99 11 O 1S -0.01552 -0.00483 0.00203 0.00384 0.00151 100 2S -0.03919 -0.04030 0.00562 -0.01342 -0.03607 101 2PX -0.00595 -0.03552 0.03608 0.12979 -0.04420 102 2PY 0.03656 0.04144 -0.01307 -0.00213 -0.02926 103 2PZ -0.00603 -0.04004 0.01832 0.06184 -0.04032 104 3S 0.60506 0.28679 -0.11064 -0.07771 0.03859 105 3PX 0.07016 0.05470 -0.01318 0.00641 -0.01245 106 3PY -0.22721 -0.09658 0.06562 0.05067 0.02049 107 3PZ 0.08064 0.02032 0.00843 -0.01426 -0.00272 108 4XX -0.02003 -0.01816 0.00864 0.00224 -0.00525 109 4YY -0.00802 0.00059 -0.00191 -0.00239 -0.02043 110 4ZZ -0.02877 -0.02326 -0.00052 -0.00655 -0.00411 111 4XY 0.01403 -0.01249 0.00714 0.01735 -0.00866 112 4XZ 0.01131 0.00899 -0.00432 -0.00122 -0.00667 113 4YZ -0.00305 0.01431 -0.00847 0.02217 -0.00335 114 12 O 1S 0.00093 -0.00290 -0.00451 0.00682 0.00646 115 2S -0.00848 -0.02244 0.01343 0.00093 -0.03116 116 2PX 0.00632 -0.03701 0.04232 0.11912 -0.04484 117 2PY -0.00267 -0.02828 0.01347 -0.00138 0.01419 118 2PZ 0.00299 -0.04225 0.01214 0.05965 -0.04221 119 3S -0.09609 0.12408 0.06877 -0.18015 -0.06075 120 3PX -0.16146 -0.05922 -0.04609 -0.00866 -0.02977 121 3PY -0.01293 0.05332 0.00441 -0.08636 -0.07186 122 3PZ -0.08136 -0.05488 -0.00395 -0.03127 -0.01124 123 4XX -0.00207 -0.01608 0.00697 0.00833 -0.00026 124 4YY -0.00672 0.00614 -0.00010 0.00701 -0.01074 125 4ZZ -0.00583 -0.01603 -0.00394 -0.00064 -0.00030 126 4XY 0.00199 0.01831 -0.00352 -0.01615 0.00869 127 4XZ 0.00191 0.00784 -0.00264 -0.00054 -0.00482 128 4YZ 0.01052 -0.01034 0.00721 -0.01943 0.00208 129 13 C 1S 0.03161 -0.00842 -0.00719 -0.00254 0.00051 130 2S 0.04722 -0.05727 -0.01124 -0.01614 -0.13872 131 2PX 0.02505 0.01568 0.15490 0.01256 -0.08361 132 2PY 0.00640 0.01092 0.00553 0.19209 0.30309 133 2PZ -0.27518 0.09886 0.04136 0.05080 0.12933 134 3S -0.51404 0.48649 0.45708 0.05609 0.49481 135 3PX -0.10631 -0.09094 -0.53072 0.32289 0.22631 136 3PY 0.00351 -0.04003 -0.03460 -0.18837 -0.34547 137 3PZ 0.84183 -0.41932 -0.44516 0.15941 -0.14613 138 4XX -0.02178 0.00893 0.01774 -0.03868 -0.02241 139 4YY 0.03327 -0.00430 0.02101 0.02897 0.03138 140 4ZZ 0.01891 -0.00764 -0.02350 0.00633 -0.01928 141 4XY 0.00883 -0.00022 0.00123 0.00404 0.00615 142 4XZ 0.03842 -0.01743 0.02895 -0.03263 -0.01756 143 4YZ -0.00423 -0.00573 -0.00346 -0.00432 -0.00152 144 14 H 1S 0.06653 -0.00938 0.09200 -0.22004 -0.12350 145 2S 0.14385 -0.02991 0.25688 -0.22573 -0.13067 146 15 H 1S -0.21574 0.03742 -0.13608 0.04536 -0.09163 147 2S -0.10300 -0.06293 0.02715 -0.01179 -0.03532 148 16 C 1S -0.01321 0.01583 0.02141 -0.01147 -0.00074 149 2S 0.04133 0.07745 -0.06499 0.04738 -0.07255 150 2PX 0.26300 0.11804 0.09673 -0.12753 -0.04958 151 2PY -0.06663 -0.06370 -0.07180 -0.05617 -0.09745 152 2PZ 0.09407 -0.11632 -0.00024 0.07051 0.03189 153 3S 0.06757 -0.57973 -0.34590 0.24565 0.14673 154 3PX -0.17310 -0.17266 0.10235 0.01649 0.09185 155 3PY -0.18685 0.47386 0.53962 -0.18805 0.16474 156 3PZ 0.07695 0.27225 0.03958 -0.12251 -0.02791 157 4XX -0.04119 0.01599 0.01644 0.00759 0.01198 158 4YY 0.01921 -0.00734 -0.03531 -0.01708 -0.04962 159 4ZZ 0.02567 0.00768 0.01965 0.00690 0.02860 160 4XY -0.01336 0.01336 0.01384 -0.00386 -0.02293 161 4XZ -0.00961 0.02569 -0.00465 0.03400 -0.00155 162 4YZ -0.02601 0.00956 0.00573 -0.02345 -0.01660 163 17 H 1S -0.06276 -0.00698 -0.06453 -0.08851 -0.16204 164 2S 0.07287 -0.14096 -0.11925 0.16080 0.08622 165 18 C 1S 0.00010 -0.01276 -0.01833 0.00626 0.00094 166 2S -0.08745 -0.17365 -0.31634 0.16981 -0.15934 167 2PX -0.18295 0.09381 0.16749 0.00009 0.02466 168 2PY -0.20892 0.17310 0.23333 -0.07204 -0.03660 169 2PZ -0.03158 0.11364 0.00552 0.08263 0.01332 170 3S 0.12188 0.27635 0.42089 -0.21918 0.21441 171 3PX 0.16892 -0.06483 -0.08766 -0.10466 -0.01161 172 3PY 0.44050 -0.32663 -0.33046 0.07628 0.13661 173 3PZ 0.07439 -0.08668 0.01134 -0.09674 -0.00999 174 4XX -0.01733 0.00997 -0.01542 0.00558 -0.01818 175 4YY 0.00560 -0.05064 -0.06554 0.03660 0.00686 176 4ZZ -0.01371 0.00108 0.00940 -0.00569 -0.01914 177 4XY 0.00099 0.00677 0.00310 0.02495 0.03048 178 4XZ -0.03301 -0.02549 -0.03866 0.01340 -0.02488 179 4YZ -0.00916 0.01215 0.01673 0.01148 0.03991 180 19 H 1S -0.04999 -0.16226 -0.20178 -0.04208 -0.20190 181 2S -0.03539 0.07070 0.06837 0.02838 0.10174 182 20 C 1S -0.01295 0.01264 0.02349 -0.02637 -0.02431 183 2S 0.00316 0.01856 -0.09244 0.09532 -0.03319 184 2PX 0.18672 -0.01948 0.03746 0.03476 0.19208 185 2PY 0.07379 0.00248 0.07608 0.09563 0.18832 186 2PZ 0.12090 -0.10478 0.07431 -0.11578 -0.15833 187 3S 0.17673 -0.30293 -0.37032 0.06438 -0.26708 188 3PX -0.15348 0.02514 0.25134 -0.34473 -0.45457 189 3PY 0.18530 -0.26904 -0.55879 0.08323 -0.44785 190 3PZ -0.16148 0.21731 0.02700 0.16960 0.37436 191 4XX -0.02277 0.02403 0.01556 0.01620 0.01408 192 4YY 0.01627 -0.02116 -0.03672 -0.03630 -0.08108 193 4ZZ 0.00804 0.00805 0.01588 0.01035 0.02761 194 4XY 0.01161 -0.01037 -0.02072 0.01382 0.02371 195 4XZ -0.01890 0.01476 0.00253 0.00101 -0.04403 196 4YZ 0.02399 -0.00325 0.00571 0.00615 0.00436 197 21 H 1S -0.10058 -0.02389 -0.04060 -0.22236 -0.37315 198 2S 0.10651 -0.07530 -0.16560 0.15120 -0.00298 199 22 C 1S -0.00135 -0.00555 -0.02297 0.01347 0.00045 200 2S -0.06619 -0.16240 -0.29271 0.07075 -0.29349 201 2PX -0.13700 0.10786 0.15361 -0.00933 -0.00799 202 2PY 0.16361 -0.22480 -0.26158 0.15178 0.16631 203 2PZ -0.10409 0.11430 0.09359 -0.07721 -0.19756 204 3S 0.18151 0.18205 0.53288 -0.21033 0.47625 205 3PX 0.19223 -0.02725 0.03594 -0.13287 0.01868 206 3PY -0.21900 0.30337 0.39809 -0.21950 -0.14985 207 3PZ 0.14116 -0.12745 0.01316 -0.10532 0.06980 208 4XX -0.02405 0.00083 -0.02039 0.00753 -0.01312 209 4YY 0.02042 -0.03492 -0.06176 0.01384 -0.03811 210 4ZZ -0.01359 0.00442 0.01382 -0.00597 -0.01206 211 4XY -0.00412 -0.01567 -0.01259 -0.01991 -0.03314 212 4XZ -0.01966 -0.00860 -0.03406 0.01010 -0.03367 213 4YZ 0.00534 -0.00144 0.00252 -0.01665 -0.03275 214 23 H 1S -0.00771 -0.10624 -0.19232 -0.05968 -0.25698 215 2S 0.02223 0.06585 0.13315 -0.06803 0.04525 81 82 83 84 85 V V V V V Eigenvalues -- 0.54511 0.55765 0.56986 0.57379 0.58693 1 1 C 1S -0.00228 0.01636 0.00496 -0.00185 0.01019 2 2S -0.10475 -0.10895 -0.06597 -0.03718 -0.10181 3 2PX -0.04025 -0.11018 0.19221 0.08313 0.13909 4 2PY 0.04169 -0.20539 0.10926 0.08972 -0.06714 5 2PZ -0.18200 0.05548 -0.13352 -0.31537 0.01911 6 3S 0.11117 0.48023 -0.17416 0.01863 0.58967 7 3PX -0.49263 0.53802 -0.31595 -0.39285 -0.35327 8 3PY 0.28221 -0.29434 0.41671 0.39523 0.20384 9 3PZ 0.02532 0.06096 0.29545 0.33077 -0.09416 10 4XX -0.01078 0.01536 0.00044 0.00099 0.02353 11 4YY 0.00341 -0.00717 -0.01042 -0.00483 -0.00479 12 4ZZ -0.00904 0.00525 -0.01283 -0.00662 -0.00983 13 4XY -0.00016 -0.01748 0.00275 0.00332 0.00548 14 4XZ -0.01974 0.02713 -0.00881 -0.00696 0.01653 15 4YZ 0.00447 -0.00850 -0.00510 0.00128 -0.00782 16 2 C 1S 0.00526 -0.02464 0.00821 0.02575 -0.01355 17 2S 0.09594 -0.05123 0.04605 -0.02572 -0.00903 18 2PX -0.15978 0.21143 -0.05960 -0.02062 -0.05039 19 2PY 0.11425 -0.30333 -0.02473 0.01248 -0.11627 20 2PZ -0.00287 0.05629 0.03459 0.02973 0.25287 21 3S -0.66642 0.52648 -0.44830 -0.68569 -0.61242 22 3PX -0.00264 -0.12363 0.09964 0.01285 -0.09340 23 3PY 0.09857 0.34791 -0.27944 -0.18056 0.15413 24 3PZ -0.41642 0.09118 -0.32920 -0.40935 -0.55826 25 4XX 0.01731 0.01553 0.01434 0.00350 -0.00220 26 4YY -0.01398 -0.04249 0.01858 -0.00742 -0.03998 27 4ZZ 0.00861 0.01239 -0.01869 0.01273 0.00851 28 4XY 0.02149 -0.00283 0.01328 -0.00072 -0.00457 29 4XZ 0.01680 -0.01669 0.00211 -0.00402 -0.05621 30 4YZ -0.01607 0.00109 -0.01643 0.00205 -0.02556 31 3 C 1S -0.00067 -0.01000 -0.02220 -0.02166 -0.00556 32 2S -0.23560 -0.01708 0.12030 -0.06169 0.04598 33 2PX 0.14659 0.16980 -0.06430 0.09992 -0.22072 34 2PY 0.12380 0.26373 -0.00104 -0.00020 0.32529 35 2PZ -0.07317 0.04442 0.08911 -0.07886 0.31239 36 3S 1.03648 0.07794 0.16162 0.94422 -0.55214 37 3PX -0.17397 -0.20573 0.26283 -0.20218 0.37695 38 3PY 0.13677 -0.15394 -0.16800 -0.19132 -0.68463 39 3PZ 0.38611 -0.06965 -0.12610 0.59850 -0.58412 40 4XX 0.00138 0.03173 0.00777 0.00376 -0.01635 41 4YY -0.00549 -0.04753 0.02005 -0.00681 -0.00105 42 4ZZ -0.00189 0.01885 -0.02244 -0.00400 0.00991 43 4XY -0.01585 0.00925 -0.01308 0.00550 0.01475 44 4XZ -0.04360 -0.01186 0.02543 -0.01737 -0.03546 45 4YZ 0.00860 -0.00385 0.01917 0.00784 0.02081 46 4 C 1S -0.00418 0.01303 0.01528 -0.00334 0.00791 47 2S -0.10496 -0.10446 -0.07034 0.11549 0.01633 48 2PX 0.05638 -0.12224 0.08983 -0.16590 0.07127 49 2PY 0.12522 0.15616 -0.06421 0.10700 0.08226 50 2PZ -0.01098 -0.03738 0.05869 0.37641 0.10889 51 3S 0.47853 0.42482 -0.22267 0.00243 0.25476 52 3PX 0.50148 0.28737 0.03165 0.41208 -0.36794 53 3PY 0.24137 0.05169 0.07704 0.47941 -0.07412 54 3PZ 0.24416 0.10538 0.06307 -0.47430 -0.23899 55 4XX -0.01640 0.01245 0.00248 -0.00175 0.04073 56 4YY -0.00928 -0.00686 0.00750 0.00534 -0.02102 57 4ZZ 0.00349 0.00470 -0.01425 0.01720 -0.00093 58 4XY -0.00202 0.01511 0.00819 0.00010 -0.01244 59 4XZ -0.00078 0.02342 -0.00933 0.01935 0.01880 60 4YZ 0.00534 0.00772 0.00244 0.00068 0.00005 61 5 C 1S -0.01007 -0.01155 0.00040 -0.00905 0.00529 62 2S -0.07736 -0.17984 0.06073 0.02556 0.16863 63 2PX 0.06557 -0.02263 -0.06214 -0.18191 0.07178 64 2PY -0.02890 0.05814 -0.06107 -0.00229 0.06014 65 2PZ -0.03972 -0.09085 0.19250 0.24397 -0.38431 66 3S 0.53140 -0.19235 0.24590 0.69868 -0.05219 67 3PX 0.09672 0.09197 0.00998 0.07246 -0.07905 68 3PY -0.87278 0.07457 -0.18966 -0.65112 0.01331 69 3PZ 0.19542 0.12986 -0.24056 -0.26143 0.37227 70 4XX -0.00429 -0.03992 0.00980 0.01551 -0.00235 71 4YY -0.01472 -0.01830 0.00936 0.01054 0.02608 72 4ZZ 0.00031 -0.00197 -0.00125 -0.01139 0.01865 73 4XY 0.00317 -0.00808 0.00389 -0.01588 -0.01477 74 4XZ -0.01270 -0.05178 0.01373 -0.00565 0.02510 75 4YZ 0.00562 -0.00059 -0.00067 0.00449 0.03435 76 6 C 1S 0.00502 -0.01688 0.01370 0.00580 -0.00035 77 2S -0.06414 -0.18120 0.05457 -0.01341 0.16394 78 2PX 0.02558 -0.02656 0.03158 0.14408 0.13032 79 2PY -0.07405 -0.03466 0.02697 -0.01393 -0.00233 80 2PZ -0.01419 -0.07061 0.01558 -0.26043 -0.45395 81 3S -0.58142 0.21282 -0.40640 -0.66299 -0.16696 82 3PX -0.06566 0.06743 0.08866 -0.05274 -0.03639 83 3PY -0.74345 0.36300 -0.32539 -0.64199 -0.02504 84 3PZ -0.13768 0.16105 0.00113 0.27921 0.51740 85 4XX -0.00483 -0.03798 0.00414 -0.01298 -0.00739 86 4YY -0.01024 -0.01777 0.01119 -0.01025 0.01151 87 4ZZ 0.00096 -0.00373 0.00210 0.00806 0.02475 88 4XY -0.01077 0.01065 -0.00915 -0.01055 0.01034 89 4XZ -0.00559 -0.05338 0.01917 -0.00114 0.02052 90 4YZ -0.01200 -0.00024 0.00702 0.00710 -0.03216 91 7 H 1S -0.03108 -0.05479 -0.10237 0.08686 -0.26360 92 2S -0.12260 -0.03004 -0.14259 -0.06435 -0.04371 93 8 H 1S -0.04045 -0.03236 -0.14417 -0.05539 -0.16259 94 2S -0.00880 -0.10780 -0.01276 0.13258 0.06111 95 9 H 1S -0.02257 -0.21438 0.05677 -0.02456 0.05298 96 2S 0.09432 0.01707 0.05659 0.17276 -0.04823 97 10 H 1S 0.01169 -0.22397 0.08655 -0.01126 0.02565 98 2S -0.13809 0.10090 -0.10109 -0.14988 -0.07676 99 11 O 1S 0.01400 0.00982 -0.00860 0.01598 -0.00196 100 2S 0.00607 0.01854 -0.00661 -0.02173 0.05815 101 2PX -0.01571 -0.11188 0.02866 -0.05824 0.03021 102 2PY 0.00858 0.01375 -0.04075 0.03236 0.02322 103 2PZ 0.00253 -0.04796 -0.01248 0.07962 -0.01407 104 3S -0.35591 -0.24447 0.10581 -0.37451 -0.06644 105 3PX -0.04565 -0.00639 -0.05625 0.00747 0.03694 106 3PY 0.17098 0.13033 -0.07420 0.17472 -0.00337 107 3PZ -0.05800 -0.02675 -0.00502 0.00266 0.04627 108 4XX 0.00802 0.00854 -0.00088 0.00623 -0.00190 109 4YY 0.01428 0.01488 -0.02074 0.00044 0.03394 110 4ZZ 0.01501 0.01623 -0.01215 0.00264 0.02050 111 4XY -0.00020 0.00059 -0.00788 0.01045 -0.00160 112 4XZ -0.00177 0.00271 -0.00541 -0.00439 -0.00033 113 4YZ 0.00226 -0.00347 -0.00249 -0.02251 -0.01021 114 12 O 1S -0.00691 0.01635 -0.01767 -0.01103 -0.00078 115 2S -0.01373 0.01251 0.02049 0.02478 0.03194 116 2PX 0.02693 -0.11947 0.05664 0.03211 0.06690 117 2PY 0.02565 -0.01754 0.02381 0.01445 0.00997 118 2PZ -0.02709 -0.03271 -0.04503 -0.05152 -0.02371 119 3S 0.21873 -0.43767 0.39906 0.28321 -0.03489 120 3PX 0.04127 -0.02068 -0.03550 0.01517 0.02105 121 3PY 0.07125 -0.20987 0.19687 0.12898 -0.02879 122 3PZ 0.03326 -0.05279 0.00749 0.00477 0.03373 123 4XX -0.00635 0.01141 -0.00605 -0.00494 -0.00154 124 4YY -0.01298 0.01301 0.00235 0.00868 0.01292 125 4ZZ -0.00838 0.02000 -0.01008 0.00233 0.01609 126 4XY 0.00123 -0.00096 0.01053 0.00348 0.00262 127 4XZ -0.00173 0.00045 0.00222 0.00787 0.00297 128 4YZ -0.01173 0.00865 -0.00699 -0.01814 0.00348 129 13 C 1S -0.00021 -0.00410 -0.01266 0.01207 -0.01324 130 2S -0.03224 0.01256 0.03452 -0.05610 0.08933 131 2PX -0.08264 -0.00150 0.00574 0.06150 0.05210 132 2PY -0.52884 0.04605 0.12707 0.25898 0.11645 133 2PZ 0.06394 0.15545 -0.44845 0.17749 0.02244 134 3S 0.15414 -0.11495 0.21385 -0.07606 -0.13061 135 3PX 0.34676 0.24213 -0.17786 -0.07744 0.00076 136 3PY 0.56439 -0.08907 -0.14883 -0.19707 -0.21062 137 3PZ 0.10184 -0.35994 0.49428 -0.29038 0.06774 138 4XX -0.03615 -0.01158 -0.03095 0.01728 0.00323 139 4YY 0.03791 -0.02110 0.01802 -0.01322 0.01307 140 4ZZ -0.00682 0.03209 0.00031 0.00023 -0.01664 141 4XY -0.00134 -0.00592 0.00367 0.00134 0.01048 142 4XZ -0.01588 -0.04392 0.01082 0.00808 0.00740 143 4YZ 0.00189 0.00634 -0.00391 0.00547 0.01699 144 14 H 1S -0.16920 -0.08175 -0.14235 0.11580 -0.01356 145 2S -0.17835 0.01174 0.06719 0.04895 -0.13466 146 15 H 1S -0.04426 0.17541 -0.02481 0.00782 -0.03516 147 2S 0.00555 0.04834 -0.00726 0.04131 0.10268 148 16 C 1S -0.03746 -0.00067 0.03089 0.02501 -0.00044 149 2S 0.15718 0.04507 -0.10880 -0.03224 -0.16683 150 2PX 0.23034 0.01906 -0.22889 0.40899 -0.13368 151 2PY -0.17201 0.00552 0.00332 0.02937 0.08150 152 2PZ -0.21223 -0.09303 0.15771 0.00997 -0.00958 153 3S -0.34286 -0.27767 0.10112 -0.79832 0.74488 154 3PX -0.76526 -0.21777 0.55144 -0.39635 0.41976 155 3PY 0.14751 0.06127 0.26782 0.40867 -0.36457 156 3PZ 0.46407 0.33651 -0.21308 0.32856 -0.15973 157 4XX 0.01737 -0.00243 0.00873 -0.01969 0.00639 158 4YY -0.04863 0.02681 -0.00810 0.00903 -0.01561 159 4ZZ 0.01956 -0.01575 0.00987 0.00669 0.00664 160 4XY -0.02703 -0.03446 0.01252 0.00534 -0.02107 161 4XZ -0.01638 -0.01572 0.01372 -0.00295 -0.02018 162 4YZ 0.01964 0.01621 -0.05221 0.01696 0.00483 163 17 H 1S -0.32874 0.09605 -0.03300 0.09054 0.03149 164 2S 0.06027 -0.06597 -0.07190 -0.16396 0.13054 165 18 C 1S 0.01692 0.01143 -0.02657 -0.05497 0.01598 166 2S -0.12787 -0.01648 0.15188 0.06937 -0.02277 167 2PX -0.03754 -0.35616 -0.18477 0.06362 0.10022 168 2PY -0.24096 -0.04913 0.09853 -0.17564 -0.00256 169 2PZ -0.15274 0.31770 0.41907 -0.04179 -0.10515 170 3S -0.15395 0.10101 0.28020 1.03683 -0.16119 171 3PX -0.11808 0.37842 0.45263 0.49862 -0.22736 172 3PY 0.46641 0.14935 -0.38208 -0.51014 0.30725 173 3PZ -0.15188 -0.33635 -0.10081 0.40020 0.06095 174 4XX -0.00220 0.00297 -0.00867 -0.00368 -0.00536 175 4YY -0.00586 0.00996 0.00313 -0.02958 0.03040 176 4ZZ -0.02184 -0.00017 0.02675 0.00900 -0.01917 177 4XY 0.02969 0.00713 0.04539 -0.01942 -0.00284 178 4XZ -0.02169 0.00087 0.00571 -0.03600 -0.00365 179 4YZ 0.01971 -0.01559 -0.01324 0.00243 0.01220 180 19 H 1S -0.15631 0.05087 -0.08936 -0.09385 0.03026 181 2S -0.11235 -0.06592 0.31875 0.41392 -0.11074 182 20 C 1S 0.00671 -0.00408 0.00137 -0.05206 -0.01068 183 2S -0.04006 0.01565 0.02296 0.17740 -0.13412 184 2PX -0.23072 0.09236 -0.34517 -0.26301 -0.07168 185 2PY 0.07893 -0.04079 0.04249 0.07011 0.04651 186 2PZ 0.21725 -0.12284 0.07067 -0.13709 0.17522 187 3S 0.29833 -0.19536 0.17306 0.30832 0.17664 188 3PX 0.36228 -0.36083 0.44018 0.09529 0.19499 189 3PY -0.04568 0.10745 -0.13806 0.35392 -0.15442 190 3PZ -0.31633 0.31912 -0.22045 -0.10039 -0.30513 191 4XX 0.00869 0.00111 0.01918 0.00867 -0.01065 192 4YY -0.00431 0.00831 0.00103 -0.00519 -0.02285 193 4ZZ 0.00173 -0.00726 -0.01257 -0.01421 -0.00043 194 4XY 0.01746 0.03035 -0.00695 0.00137 0.00972 195 4XZ 0.02382 -0.02202 0.01061 -0.03686 -0.03322 196 4YZ 0.06084 -0.03023 0.03560 -0.01623 0.00482 197 21 H 1S -0.06876 0.05707 -0.11127 -0.06403 -0.08887 198 2S 0.09499 0.03491 -0.04396 0.18044 -0.06560 199 22 C 1S -0.00592 0.00729 0.01163 0.07490 -0.00809 200 2S 0.05397 0.00572 0.08336 -0.10919 -0.07786 201 2PX -0.10359 -0.28578 -0.22703 -0.14498 -0.00660 202 2PY 0.10234 0.13677 -0.03531 -0.06619 0.16974 203 2PZ 0.19456 0.23504 0.34208 -0.15009 -0.16557 204 3S 0.27277 0.01032 -0.36926 -1.00882 0.37240 205 3PX 0.14324 0.25877 0.09996 -0.44503 -0.02093 206 3PY 0.03659 -0.20013 -0.06481 -0.70071 -0.06579 207 3PZ -0.03846 -0.27661 -0.31044 -0.18492 0.22088 208 4XX -0.02216 0.00373 -0.01006 0.01080 -0.00647 209 4YY 0.02897 0.01243 0.02023 0.02979 -0.01815 210 4ZZ 0.00398 -0.00459 0.01857 -0.00357 -0.00022 211 4XY -0.03210 -0.00750 -0.04122 0.02008 0.00408 212 4XZ 0.00053 -0.00170 0.03608 0.05645 -0.01898 213 4YZ -0.03369 0.01411 0.01485 -0.00420 -0.01174 214 23 H 1S -0.13684 0.03983 0.00096 0.26783 -0.08297 215 2S 0.19100 -0.05907 0.01406 -0.55192 0.01160 86 87 88 89 90 V V V V V Eigenvalues -- 0.59266 0.61462 0.61941 0.64187 0.65311 1 1 C 1S -0.00083 0.00847 -0.00714 0.00050 -0.02942 2 2S 0.03396 -0.02667 0.06764 -0.03911 0.27605 3 2PX -0.09939 0.12400 0.04717 -0.08494 0.09064 4 2PY -0.04840 0.05251 -0.04057 0.06236 -0.62088 5 2PZ -0.03350 -0.34739 0.09811 0.12887 -0.06620 6 3S 0.12147 0.23716 -0.10575 -0.31909 0.74936 7 3PX 0.01761 -0.30716 -0.52707 0.24025 0.27549 8 3PY 0.03545 0.07784 0.29224 0.09978 0.56734 9 3PZ -0.00084 0.56830 -0.23866 0.00105 0.24271 10 4XX 0.01903 0.01911 0.02393 -0.02160 0.07071 11 4YY -0.01330 -0.00351 -0.03768 0.00875 -0.09004 12 4ZZ 0.00290 0.00044 0.00530 -0.00092 0.03867 13 4XY -0.00127 -0.01132 0.01945 -0.00391 0.02672 14 4XZ 0.00799 0.01057 0.00354 -0.00998 0.04309 15 4YZ 0.00534 0.00428 0.01587 0.00304 -0.01194 16 2 C 1S 0.00526 -0.00130 0.01077 0.00325 -0.01674 17 2S 0.04873 0.08489 -0.17956 -0.03554 0.07895 18 2PX -0.08441 0.11626 -0.22812 0.01668 0.12333 19 2PY -0.22542 -0.00947 -0.22792 0.05138 -0.05671 20 2PZ 0.14326 0.08658 0.21379 -0.11850 0.09935 21 3S -0.22074 -0.43616 0.06001 -0.00113 0.06164 22 3PX 0.15074 -0.14799 0.14895 0.03679 -0.23128 23 3PY 0.46336 0.08451 0.59198 -0.51244 0.10530 24 3PZ -0.10171 -0.24751 -0.25648 0.28945 -0.07353 25 4XX -0.02413 0.00536 -0.04368 0.01430 -0.01646 26 4YY 0.00165 -0.02193 0.01871 -0.00933 0.02008 27 4ZZ 0.01959 0.02086 0.00591 0.00161 0.00017 28 4XY -0.01890 -0.00161 0.00028 0.00555 -0.01772 29 4XZ 0.01775 -0.00550 -0.02239 0.00053 -0.03727 30 4YZ 0.01751 -0.01532 -0.01762 0.00146 -0.00805 31 3 C 1S -0.01728 0.00863 -0.01768 -0.00458 0.01329 32 2S 0.13769 0.05510 0.11575 0.00753 -0.09727 33 2PX 0.10704 0.04518 0.17193 -0.03574 -0.12677 34 2PY 0.04766 0.18451 -0.13360 0.02787 -0.06627 35 2PZ 0.00747 0.18288 0.00207 0.13003 -0.03956 36 3S -0.33325 -0.33222 -0.29847 -0.09341 -0.16109 37 3PX -0.19661 -0.02755 -0.20990 -0.08569 0.13805 38 3PY -0.06162 -0.44562 0.40965 -0.46393 0.15283 39 3PZ 0.06006 -0.42203 -0.22563 -0.36896 -0.07992 40 4XX -0.00953 -0.00695 0.03833 -0.03467 -0.00207 41 4YY -0.02234 0.00413 -0.02271 0.01380 -0.01309 42 4ZZ 0.01000 0.02012 -0.00864 0.00162 0.00142 43 4XY 0.01223 0.00809 -0.01477 0.00569 -0.02371 44 4XZ 0.02585 -0.00742 -0.01892 -0.02073 0.01298 45 4YZ -0.01539 0.01716 0.01677 -0.00130 -0.00639 46 4 C 1S 0.00536 0.00242 0.01056 -0.01941 0.01428 47 2S -0.04656 0.06296 -0.17016 0.13399 -0.21985 48 2PX -0.08867 0.10799 0.15501 0.12285 0.01370 49 2PY 0.06863 0.04439 0.04934 0.28145 -0.40307 50 2PZ -0.02249 -0.35396 -0.12403 -0.05939 0.02401 51 3S 0.38811 0.30492 0.54536 0.47000 -0.49885 52 3PX 0.18028 -0.30924 0.14123 -0.38044 -0.37192 53 3PY 0.09211 -0.19818 0.01375 -0.21004 0.14297 54 3PZ 0.01996 0.59638 0.30723 -0.11306 -0.12844 55 4XX 0.00918 0.04353 -0.00293 0.03450 -0.05109 56 4YY 0.00881 -0.02851 0.01854 -0.04390 0.05257 57 4ZZ -0.00226 0.00964 -0.01273 0.01743 -0.02579 58 4XY 0.01397 0.00260 0.01012 -0.01646 0.00878 59 4XZ 0.00984 0.01908 0.00084 0.01457 -0.03592 60 4YZ 0.00439 -0.01161 0.02037 0.00563 -0.00829 61 5 C 1S -0.01158 -0.00547 -0.01489 0.00133 0.01557 62 2S -0.06214 0.09186 0.07789 0.11622 -0.04394 63 2PX -0.04324 -0.30327 0.13139 0.11239 0.02048 64 2PY -0.03360 0.04027 -0.10527 0.03698 -0.08623 65 2PZ 0.00473 0.22302 -0.18718 -0.37215 0.20306 66 3S 0.19619 -0.18223 0.15308 0.02097 -0.38209 67 3PX 0.09199 0.47225 -0.06016 -0.18755 -0.19955 68 3PY -0.12387 -0.06385 -0.44665 -0.14305 0.96570 69 3PZ 0.03565 -0.25887 0.33084 0.56891 -0.47094 70 4XX -0.02027 -0.00222 -0.00730 -0.00697 0.02639 71 4YY -0.00995 0.01550 -0.01647 0.02339 -0.02366 72 4ZZ 0.00259 -0.00812 0.01840 0.01161 -0.00495 73 4XY -0.00179 0.00819 0.00868 0.00189 0.02322 74 4XZ -0.02603 -0.02189 0.00146 0.01037 0.02502 75 4YZ 0.00105 -0.02397 0.00560 -0.00768 0.01640 76 6 C 1S 0.00016 -0.00832 0.02185 0.00641 -0.00830 77 2S -0.06203 0.06176 0.09970 0.00142 0.17037 78 2PX -0.01774 -0.25411 -0.15340 -0.17459 -0.09817 79 2PY -0.02275 -0.00186 -0.13635 0.03987 -0.07943 80 2PZ -0.06716 0.24361 0.08532 0.35926 -0.20530 81 3S -0.07724 -0.12277 -0.43991 -0.19348 0.07266 82 3PX 0.05731 0.35016 0.17077 0.28923 0.36579 83 3PY -0.17863 -0.02784 -0.39725 -0.16582 0.97728 84 3PZ 0.11367 -0.31658 -0.21954 -0.52200 0.53508 85 4XX -0.01821 0.00108 0.01530 0.01694 -0.02231 86 4YY 0.00056 0.00248 0.03601 -0.00538 0.04426 87 4ZZ -0.00006 -0.00759 -0.00564 -0.01193 0.00547 88 4XY 0.00051 -0.01193 -0.00003 -0.00896 0.00634 89 4XZ -0.01786 -0.02184 0.02609 0.00404 -0.01656 90 4YZ -0.00002 0.02140 -0.00972 -0.01448 0.01100 91 7 H 1S 0.12533 -0.02306 -0.00114 -0.00400 -0.05172 92 2S 0.17017 0.03641 0.14539 -0.09724 0.07500 93 8 H 1S 0.02311 0.04136 -0.24211 0.01118 0.02601 94 2S 0.01126 0.08530 -0.19032 0.03164 -0.11075 95 9 H 1S -0.11442 -0.07292 -0.02107 0.06228 0.07766 96 2S 0.01561 -0.00068 0.06365 0.02338 -0.23855 97 10 H 1S -0.07409 -0.08544 0.13555 0.04681 0.00914 98 2S -0.06395 -0.00952 -0.11314 -0.08783 0.16603 99 11 O 1S 0.00736 -0.00221 0.00579 0.01514 -0.02119 100 2S 0.01557 0.04287 -0.05797 -0.01551 0.02498 101 2PX -0.07656 -0.01893 0.08793 0.06447 -0.00364 102 2PY -0.00167 0.04826 -0.04319 0.11646 -0.14535 103 2PZ -0.02014 -0.07523 -0.06554 -0.01970 0.01088 104 3S -0.22342 0.04699 -0.07210 -0.09059 0.18079 105 3PX 0.00773 0.04074 -0.07806 0.04690 0.01860 106 3PY 0.11382 -0.04398 0.11438 0.12494 -0.19817 107 3PZ -0.01217 -0.04260 -0.01768 0.02878 0.02533 108 4XX 0.00889 0.00396 -0.00857 -0.02331 0.01966 109 4YY 0.00442 0.04219 -0.03177 0.06165 -0.07611 110 4ZZ 0.01116 -0.00114 -0.00999 0.00386 0.00871 111 4XY -0.00121 -0.00899 -0.00648 0.00574 -0.01361 112 4XZ -0.00132 -0.00333 -0.00091 0.00347 0.00019 113 4YZ -0.00131 0.01917 0.00614 -0.00360 0.00873 114 12 O 1S 0.00084 -0.00376 -0.00767 -0.00525 0.02847 115 2S 0.04321 0.02239 0.04601 -0.01034 -0.05174 116 2PX -0.07925 -0.00819 0.01689 -0.04343 0.04984 117 2PY -0.02703 0.00836 -0.05742 0.01472 -0.24506 118 2PZ -0.01115 -0.06820 0.04581 0.04247 -0.01726 119 3S -0.07838 0.04699 0.19391 0.14337 -0.04981 120 3PX 0.02634 0.02889 0.05931 -0.02279 -0.00678 121 3PY -0.00841 0.03719 0.13331 0.07235 -0.21494 122 3PZ -0.00732 -0.04537 0.03294 -0.02402 -0.04319 123 4XX 0.00434 0.00599 -0.00003 0.01065 -0.02891 124 4YY 0.02552 0.01058 0.04013 -0.02033 0.11578 125 4ZZ 0.01624 -0.00493 0.00316 -0.01115 -0.02072 126 4XY -0.00230 0.01291 -0.00353 0.00144 -0.02789 127 4XZ 0.00125 0.00094 -0.00139 -0.00443 -0.00283 128 4YZ 0.00135 -0.02028 0.00589 0.00403 0.01477 129 13 C 1S -0.03140 -0.01185 0.00332 -0.00760 -0.00660 130 2S 0.37943 0.02883 -0.11523 0.00696 -0.00572 131 2PX -0.27592 -0.04910 0.08172 -0.02912 -0.03843 132 2PY -0.00332 0.03215 -0.05684 0.31341 -0.03821 133 2PZ -0.47911 -0.07171 0.17662 -0.06713 -0.00138 134 3S -1.09893 -0.27185 0.27193 -0.10573 -0.09852 135 3PX 0.69580 -0.12285 -0.19689 0.02520 0.05698 136 3PY 0.14076 -0.13399 0.25154 -0.46963 0.18317 137 3PZ 1.35930 0.05841 -0.45414 0.03578 -0.03689 138 4XX -0.02450 0.04092 0.00976 0.01019 0.00988 139 4YY 0.00772 -0.03010 -0.00473 -0.01038 -0.00872 140 4ZZ 0.02684 -0.02750 -0.01658 -0.01190 -0.01453 141 4XY -0.01289 0.00758 -0.02533 0.00553 -0.01097 142 4XZ -0.05014 0.02134 0.03008 -0.01007 0.00538 143 4YZ -0.01125 0.01178 -0.05315 0.01055 -0.00891 144 14 H 1S -0.32274 0.06572 0.09598 0.00154 0.01275 145 2S -0.19944 0.00389 -0.01928 -0.00218 -0.04333 146 15 H 1S -0.00998 -0.07804 -0.07553 0.00610 -0.04713 147 2S -0.27800 -0.00299 0.14648 -0.01050 0.03218 148 16 C 1S 0.02899 -0.00572 -0.01464 0.01071 -0.00617 149 2S -0.26345 0.01097 0.08506 -0.21952 -0.03723 150 2PX 0.07830 -0.23544 -0.07459 0.09615 -0.06010 151 2PY 0.24934 0.06491 -0.18730 0.15265 0.03920 152 2PZ 0.06863 -0.34972 0.22391 -0.06346 -0.02515 153 3S 0.84030 0.14194 -0.89859 0.73815 0.02090 154 3PX -0.12549 0.52268 0.28105 -0.03650 0.18711 155 3PY -0.57902 -0.16483 0.85687 -0.36505 0.06243 156 3PZ -0.03629 0.42584 -0.17898 -0.03772 -0.12636 157 4XX -0.02940 0.00052 -0.00302 -0.01262 -0.00629 158 4YY 0.02141 0.00527 -0.03069 -0.00233 -0.01966 159 4ZZ 0.00991 0.00221 0.00723 0.00480 0.00824 160 4XY -0.02220 -0.00362 0.00689 -0.00954 0.00841 161 4XZ 0.04616 -0.01924 -0.05667 0.01174 -0.00730 162 4YZ -0.04084 -0.00666 -0.02300 -0.00307 -0.00344 163 17 H 1S 0.02347 0.00303 -0.20417 0.05112 -0.11854 164 2S 0.07654 -0.01349 -0.26044 0.04476 -0.03781 165 18 C 1S -0.03941 0.03444 -0.02235 -0.03133 -0.00451 166 2S 0.04871 -0.01223 -0.12312 0.07530 -0.03107 167 2PX 0.22501 -0.03039 -0.37093 0.27256 0.16747 168 2PY -0.13993 -0.07547 -0.28616 -0.22893 -0.12167 169 2PZ -0.02914 -0.17834 0.02281 -0.26123 -0.32063 170 3S 0.28422 -0.02425 1.08343 -0.18498 0.24187 171 3PX -0.27224 0.07467 0.84303 -0.64336 -0.26684 172 3PY -0.00641 0.37780 -0.18198 0.20040 0.00367 173 3PZ 0.13156 0.15428 0.20692 0.38297 0.58385 174 4XX -0.00398 0.02450 -0.01104 0.00361 0.00187 175 4YY 0.00096 0.02915 -0.04773 -0.04198 -0.01194 176 4ZZ -0.03960 -0.01936 0.02862 0.00360 -0.00150 177 4XY -0.00661 0.00860 0.00706 0.00967 0.01082 178 4XZ -0.06600 0.03607 0.00755 -0.03986 -0.00042 179 4YZ 0.02875 0.00699 0.01392 0.00587 0.00019 180 19 H 1S -0.26982 0.19084 -0.09986 -0.15671 -0.01738 181 2S 0.14705 -0.08932 0.26555 0.03320 0.08963 182 20 C 1S 0.01681 -0.00605 -0.01974 -0.00325 0.00323 183 2S -0.15416 -0.03399 0.01093 0.13357 -0.00932 184 2PX -0.02390 -0.18349 -0.11098 -0.09736 0.00430 185 2PY -0.27046 -0.05586 -0.03198 0.06125 -0.02035 186 2PZ -0.17320 -0.15193 -0.33742 -0.14202 -0.20416 187 3S 1.18016 -0.22986 0.29407 -0.59475 -0.01382 188 3PX -0.01545 0.43650 0.26960 0.01922 -0.04073 189 3PY 1.03109 -0.21315 0.33440 -0.24130 0.14354 190 3PZ -0.00690 0.23040 0.28115 0.41649 0.48889 191 4XX -0.01767 -0.01607 0.00570 0.02390 0.00435 192 4YY 0.03975 0.00110 -0.03152 -0.00755 0.00414 193 4ZZ 0.00314 -0.00608 0.01338 -0.00913 -0.00414 194 4XY 0.04911 -0.00337 0.00074 -0.00764 0.00436 195 4XZ 0.05720 -0.03361 -0.00449 -0.01755 -0.00913 196 4YZ 0.01146 0.01692 -0.01627 -0.00007 0.00472 197 21 H 1S 0.07253 -0.08477 -0.00679 -0.06769 0.04143 198 2S 0.27841 -0.19368 0.16554 -0.04634 0.02517 199 22 C 1S 0.01104 0.00288 0.04667 0.03354 0.01153 200 2S 0.05114 -0.02530 -0.00776 -0.04988 -0.01608 201 2PX 0.32936 -0.04803 0.15613 -0.32373 -0.24003 202 2PY -0.10375 0.19287 -0.14945 -0.13829 0.01004 203 2PZ -0.09501 -0.29867 -0.19188 0.37248 0.29110 204 3S -0.59705 0.59744 -0.57249 0.22027 -0.02318 205 3PX -0.70813 0.27910 -0.45632 0.71788 0.42800 206 3PY -0.37481 0.00208 -0.35502 0.03169 -0.22870 207 3PZ 0.00034 0.48378 0.12579 -0.51252 -0.51230 208 4XX 0.01160 0.01668 0.01129 -0.00541 0.00028 209 4YY 0.03986 -0.00845 0.04255 0.04570 0.00927 210 4ZZ -0.05077 -0.00046 -0.01256 0.00171 0.00422 211 4XY -0.00373 -0.00455 -0.01201 0.01137 -0.00045 212 4XZ -0.03428 0.02120 0.03803 0.03972 0.01009 213 4YZ -0.04059 -0.01154 -0.01220 -0.00770 -0.00860 214 23 H 1S -0.08321 0.07219 0.19752 0.15633 0.04852 215 2S -0.17381 0.14499 -0.23015 -0.03340 -0.06994 91 92 93 94 95 V V V V V Eigenvalues -- 0.65415 0.67034 0.67271 0.68091 0.71316 1 1 C 1S 0.03649 0.01627 0.00769 -0.01256 0.02761 2 2S -0.16899 -0.15425 0.00426 0.10532 0.04028 3 2PX -0.14920 -0.11186 -0.06231 0.14751 0.04937 4 2PY 0.40523 0.19246 0.15856 -0.21230 0.35345 5 2PZ -0.14253 0.07166 0.31249 -0.18767 0.12446 6 3S -0.22601 -0.11587 -0.63379 0.39917 -0.22945 7 3PX 0.34695 0.57908 -0.21736 -0.82734 -0.41523 8 3PY -0.61347 -0.35052 0.03603 0.42043 -0.86496 9 3PZ 0.29850 -0.02763 -0.64400 0.25843 -0.27445 10 4XX -0.01743 -0.01835 -0.02649 0.03113 -0.00974 11 4YY 0.05880 0.03567 0.01679 -0.03634 0.04458 12 4ZZ -0.02911 -0.02725 0.00594 0.01618 0.00566 13 4XY -0.02810 -0.00429 0.02512 0.00415 0.00270 14 4XZ -0.00628 -0.02057 0.00892 0.01649 0.03175 15 4YZ 0.00644 0.00424 0.00743 0.01050 0.02898 16 2 C 1S 0.00275 -0.00891 -0.01514 -0.00215 -0.01485 17 2S 0.01902 -0.06401 0.02374 0.12574 0.00107 18 2PX 0.05532 0.00290 -0.25546 0.09645 -0.18949 19 2PY -0.11172 0.02276 0.35017 0.23849 -0.22516 20 2PZ 0.02536 -0.02373 -0.06998 -0.04431 -0.00051 21 3S 0.22975 0.75453 -0.54903 -0.96044 0.02426 22 3PX 0.09636 0.00666 0.40663 -0.36798 0.34219 23 3PY 0.15994 -0.16308 -0.72136 -0.05029 0.59551 24 3PZ 0.04015 0.32012 -0.03641 -0.40727 0.03751 25 4XX 0.03846 0.00230 0.01828 -0.01208 -0.01760 26 4YY -0.01935 0.00319 -0.03950 -0.01935 -0.01909 27 4ZZ -0.00750 -0.01394 0.00058 0.02032 0.02829 28 4XY -0.00631 0.00692 0.00208 -0.00729 -0.05855 29 4XZ 0.03583 0.02080 -0.02502 -0.01566 -0.05041 30 4YZ -0.01810 -0.00992 -0.00789 -0.00741 -0.02834 31 3 C 1S -0.00392 -0.00955 0.00850 0.00153 -0.01003 32 2S 0.04485 -0.06802 -0.14473 -0.11617 0.05813 33 2PX -0.05127 -0.10361 0.25296 -0.12621 -0.13456 34 2PY 0.04277 -0.12826 0.29760 0.25121 0.05097 35 2PZ 0.05391 -0.00275 0.00419 -0.04849 -0.11739 36 3S -0.07054 0.50857 1.14990 0.98854 -0.20658 37 3PX 0.36804 0.03700 -0.43629 0.43470 0.33450 38 3PY -0.20809 0.36413 -0.55145 -0.08874 -0.14240 39 3PZ -0.12561 0.08855 0.29192 0.62698 0.25445 40 4XX 0.03100 0.02413 -0.01376 0.01623 -0.00557 41 4YY -0.02585 -0.00842 0.02710 0.01375 -0.02513 42 4ZZ -0.01011 -0.01903 -0.00933 -0.01066 0.03878 43 4XY 0.00538 -0.01586 -0.00030 0.00342 0.05331 44 4XZ 0.04052 -0.01714 0.03469 0.00018 -0.05742 45 4YZ 0.01443 0.01924 0.00093 -0.00402 0.02604 46 4 C 1S 0.04357 0.01953 0.00671 0.01202 0.02743 47 2S -0.24291 -0.15412 -0.09764 -0.01615 0.10380 48 2PX -0.09913 -0.09229 -0.05180 -0.14549 0.13893 49 2PY -0.54951 -0.21910 -0.08031 -0.26689 -0.36887 50 2PZ -0.09720 0.23311 -0.20836 0.19158 0.00121 51 3S -0.45127 -0.15941 0.35932 -0.55343 -0.31842 52 3PX 0.11976 0.31883 0.53785 0.68751 -0.57987 53 3PY 0.68530 0.20924 0.33120 0.65875 1.07272 54 3PZ 0.10214 -0.35054 0.46895 -0.31530 -0.05316 55 4XX -0.03295 -0.02648 0.00515 -0.04029 -0.01537 56 4YY 0.08096 0.03312 0.02108 0.04685 0.06652 57 4ZZ -0.03841 -0.01748 -0.02275 -0.00545 0.00655 58 4XY 0.02459 -0.01456 0.02721 -0.00284 -0.00987 59 4XZ -0.01289 -0.00597 -0.02099 -0.00437 0.03782 60 4YZ -0.00219 -0.00308 -0.00113 0.00551 -0.02905 61 5 C 1S -0.01436 0.00865 -0.03601 -0.00707 0.00322 62 2S -0.23087 0.04064 -0.07752 -0.05107 0.26550 63 2PX 0.18303 0.09407 0.06798 0.32650 -0.22053 64 2PY 0.01185 0.13743 -0.29830 -0.19579 0.09229 65 2PZ -0.08115 -0.18030 0.19713 -0.29406 0.11219 66 3S 0.35658 -0.24937 0.34227 0.24232 0.25853 67 3PX -0.35939 -0.22153 0.16575 -0.60212 0.03790 68 3PY 0.17259 -0.12061 -0.33679 0.08410 -0.18076 69 3PZ 0.03686 0.26305 -0.23269 0.73331 -0.41814 70 4XX -0.02061 0.00366 -0.01649 0.01147 0.06614 71 4YY -0.03740 0.01114 -0.07291 -0.04715 0.02137 72 4ZZ 0.00657 0.01055 0.02270 0.01214 -0.02408 73 4XY -0.02798 -0.00480 -0.00135 0.00585 -0.01903 74 4XZ -0.02203 0.02502 -0.03527 0.00645 0.03434 75 4YZ -0.01170 0.00762 -0.00258 -0.00296 -0.02264 76 6 C 1S -0.02159 -0.01276 0.03248 0.00571 -0.00115 77 2S -0.21459 -0.01145 0.03874 0.08618 0.23212 78 2PX 0.05031 0.12361 0.03761 -0.38152 -0.15062 79 2PY -0.01708 0.06180 -0.31588 -0.21644 -0.02176 80 2PZ 0.07154 -0.04007 -0.24731 0.32940 0.03860 81 3S 0.46958 -0.01746 -0.29416 -0.13078 0.08289 82 3PX -0.05173 -0.16603 -0.35397 0.61422 -0.04056 83 3PY 0.20629 0.21944 -0.26520 0.08558 -0.05079 84 3PZ -0.17272 0.05986 0.28825 -0.82431 -0.14511 85 4XX -0.02691 -0.00620 0.01625 0.00494 0.05565 86 4YY -0.03168 -0.03209 0.05916 0.04984 0.00453 87 4ZZ 0.00283 0.02139 -0.01395 -0.02188 -0.01768 88 4XY 0.03257 0.00335 0.00598 0.01016 0.02157 89 4XZ -0.03739 0.00283 0.04200 -0.00520 0.02645 90 4YZ 0.01006 -0.00713 0.00169 0.00620 0.02432 91 7 H 1S -0.00109 0.03580 -0.19408 0.01226 -0.18467 92 2S 0.04703 -0.00678 -0.03859 -0.02972 0.32785 93 8 H 1S -0.04638 -0.08572 0.18501 -0.00832 -0.13652 94 2S 0.05193 -0.01503 0.07086 0.17870 0.26673 95 9 H 1S -0.23674 0.06032 -0.21961 -0.07821 0.03619 96 2S 0.08823 0.04147 0.11759 -0.07086 0.12758 97 10 H 1S -0.26973 -0.06426 0.18320 0.06223 0.00137 98 2S 0.17169 0.09940 -0.04255 0.08664 0.06652 99 11 O 1S -0.02644 -0.01247 0.00194 -0.00482 -0.00196 100 2S 0.06945 0.04351 0.01313 0.06367 0.05592 101 2PX -0.04570 0.03561 -0.16223 -0.11551 0.02845 102 2PY -0.23904 -0.09641 -0.05762 -0.10810 -0.15622 103 2PZ -0.05816 0.07664 -0.09705 0.02280 0.08153 104 3S -0.08592 -0.04211 -0.25308 -0.30648 -0.49483 105 3PX -0.04070 -0.04625 -0.04670 -0.04512 0.14049 106 3PY -0.16495 -0.08803 0.08949 0.00993 0.09345 107 3PZ 0.02966 0.03468 -0.04687 0.01357 -0.05094 108 4XX 0.02756 0.01420 0.01360 0.01158 0.02294 109 4YY -0.10279 -0.04639 -0.01948 -0.03948 -0.05717 110 4ZZ 0.02677 0.02368 0.00370 0.04713 0.02987 111 4XY -0.01393 0.01023 -0.01628 -0.00062 -0.01186 112 4XZ 0.00513 -0.00061 -0.00963 0.00984 0.00654 113 4YZ 0.01574 -0.00292 0.01064 -0.00795 0.01754 114 12 O 1S -0.01825 -0.00666 -0.01307 0.00672 -0.00732 115 2S 0.06763 0.02003 0.01421 -0.04827 0.09462 116 2PX -0.09231 -0.04985 0.13968 0.08580 -0.02754 117 2PY 0.18255 0.09933 0.04043 -0.09848 0.13195 118 2PZ -0.06495 0.02479 0.14258 0.00303 0.09645 119 3S -0.17132 -0.15024 0.21159 0.20328 -0.41127 120 3PX -0.04191 -0.06785 0.00353 0.10946 0.11816 121 3PY 0.08544 0.00491 0.16594 -0.00811 0.00060 122 3PZ -0.00320 -0.00765 0.06967 -0.02594 -0.03615 123 4XX 0.02697 0.01526 0.00241 -0.00836 0.02582 124 4YY -0.06949 -0.04890 -0.03079 0.04068 -0.03938 125 4ZZ 0.01910 0.01294 0.00937 -0.03964 0.04266 126 4XY 0.01806 0.00362 -0.01794 -0.00295 0.01518 127 4XZ 0.00151 -0.00272 0.00859 -0.00479 0.00705 128 4YZ -0.01808 -0.00565 0.00680 -0.00760 -0.00850 129 13 C 1S 0.00918 -0.04514 -0.00875 0.00142 0.01511 130 2S 0.04033 0.25903 0.05642 0.02098 -0.11506 131 2PX 0.25397 0.11678 0.07209 -0.04298 -0.28263 132 2PY 0.04083 -0.12506 0.25756 0.05920 0.05968 133 2PZ 0.08055 -0.21613 -0.06280 -0.03142 0.12180 134 3S 0.32711 -0.77618 -0.20407 -0.16168 -0.40253 135 3PX -0.45062 -0.27196 -0.13736 0.12134 0.46432 136 3PY 0.02247 0.12184 -0.53163 -0.09126 -0.07264 137 3PZ -0.06271 0.38435 0.16908 0.09449 -0.50913 138 4XX -0.01606 0.04222 0.01157 0.00092 0.02455 139 4YY 0.03262 -0.01103 -0.00753 -0.00691 -0.03173 140 4ZZ 0.02255 -0.04729 -0.00530 0.00603 -0.01671 141 4XY 0.00370 -0.00889 0.00902 0.00074 -0.01839 142 4XZ 0.02303 0.01165 -0.00432 -0.01922 -0.06828 143 4YZ -0.00653 0.00357 -0.00495 0.00992 0.00928 144 14 H 1S -0.03481 -0.05506 -0.02391 -0.00686 0.14031 145 2S 0.10805 -0.00969 0.01389 0.01597 0.19176 146 15 H 1S -0.01421 -0.27955 -0.04818 0.06169 0.27241 147 2S -0.02840 -0.14127 -0.08772 -0.04492 0.12073 148 16 C 1S -0.00706 0.01134 0.01005 0.01341 -0.00794 149 2S 0.03491 -0.11528 0.02971 -0.01855 -0.05597 150 2PX -0.08377 0.01479 -0.03192 0.27412 0.22267 151 2PY -0.04517 0.13857 0.03034 0.06296 0.09756 152 2PZ 0.28752 -0.57535 -0.23358 -0.04799 -0.06193 153 3S -0.00041 -0.10261 -0.10640 0.02515 0.45561 154 3PX 0.42528 0.19965 0.06967 -0.58624 -0.78395 155 3PY 0.16905 -0.01395 0.09331 -0.20784 -0.25235 156 3PZ -0.65736 1.12772 0.60933 0.21276 0.08216 157 4XX -0.01473 -0.00857 -0.02535 0.00383 0.06911 158 4YY 0.00399 -0.03316 0.01656 0.01466 -0.03038 159 4ZZ 0.01091 0.03239 0.00521 -0.00249 -0.02637 160 4XY 0.00280 0.00191 0.00279 -0.00746 -0.02871 161 4XZ -0.00332 -0.02772 0.02004 0.00687 0.00039 162 4YZ 0.00637 -0.01968 -0.02405 0.01034 0.00915 163 17 H 1S -0.00101 -0.12605 0.05083 0.13489 -0.10146 164 2S -0.06870 -0.05071 -0.12828 0.09207 0.10526 165 18 C 1S -0.01107 0.00143 0.00433 -0.01081 -0.00072 166 2S -0.03393 -0.08088 -0.04594 0.12296 0.15345 167 2PX 0.12132 -0.11386 0.00689 -0.01673 0.07872 168 2PY -0.10599 0.11184 -0.06281 0.14912 -0.00163 169 2PZ -0.24994 0.05670 -0.03937 0.25076 0.10058 170 3S 0.14935 0.38295 0.08943 -0.15758 -0.29844 171 3PX -0.18499 0.59517 0.00085 0.23381 -0.32931 172 3PY 0.01630 -0.13878 0.22946 -0.29937 -0.05690 173 3PZ 0.48644 -0.02092 0.01544 -0.41451 -0.39809 174 4XX 0.00622 -0.00892 0.02024 -0.01499 -0.04155 175 4YY -0.02392 -0.00309 -0.02130 0.02987 0.04960 176 4ZZ -0.00187 0.01469 -0.00217 -0.00058 -0.00130 177 4XY -0.00622 0.02691 0.00523 -0.01711 0.00733 178 4XZ -0.00551 0.01120 0.00103 -0.01265 -0.00828 179 4YZ 0.00269 -0.00274 -0.00134 -0.00202 0.02260 180 19 H 1S -0.02759 0.10732 0.02008 0.01139 -0.14006 181 2S 0.07653 0.19452 -0.08638 0.08337 -0.08773 182 20 C 1S -0.00808 0.02065 -0.00588 -0.00754 -0.01451 183 2S 0.16040 -0.14091 -0.09644 -0.04105 -0.07566 184 2PX -0.09669 -0.03895 0.02344 -0.14953 0.18665 185 2PY 0.11436 -0.18744 -0.04728 -0.00200 -0.06973 186 2PZ 0.14279 -0.51279 -0.02477 0.07963 -0.05020 187 3S -0.33898 0.01851 -0.01614 0.32063 0.51709 188 3PX 0.24729 0.30706 -0.00371 0.12719 -0.51451 189 3PY -0.25807 -0.04574 0.05730 0.05202 0.38358 190 3PZ -0.19865 0.94484 -0.06530 -0.24362 0.05562 191 4XX 0.00006 -0.02442 0.00269 0.01007 0.05057 192 4YY 0.00637 -0.00153 -0.02444 -0.00412 -0.03356 193 4ZZ 0.00806 0.01012 0.00380 -0.01145 -0.02475 194 4XY -0.00449 0.00140 -0.00663 0.00300 0.02769 195 4XZ -0.00265 -0.00699 -0.01997 -0.00208 0.00281 196 4YZ -0.00307 0.03844 -0.01203 0.00386 -0.02190 197 21 H 1S 0.00685 -0.05747 -0.05659 -0.08565 -0.06399 198 2S -0.05252 -0.21990 0.06017 -0.00479 0.17888 199 22 C 1S 0.01480 -0.00671 -0.00278 0.00666 -0.00160 200 2S -0.06451 -0.05813 -0.00434 -0.01871 0.18528 201 2PX -0.06890 -0.05422 -0.05384 0.11403 0.04873 202 2PY -0.06265 0.02665 -0.07832 0.08247 0.10504 203 2PZ 0.01777 -0.03601 0.04078 -0.19306 0.15236 204 3S 0.07251 0.41693 0.08733 -0.20507 -0.56243 205 3PX 0.17696 0.32150 0.22548 -0.51296 -0.35334 206 3PY 0.01511 0.02698 0.27283 -0.21893 -0.44206 207 3PZ -0.01845 0.14202 -0.02227 0.23387 -0.46250 208 4XX 0.00498 0.00408 -0.01176 0.00319 -0.02553 209 4YY 0.00712 -0.02478 0.00971 -0.01418 0.02206 210 4ZZ -0.00408 0.01313 0.00542 0.00117 0.01092 211 4XY 0.01129 -0.02878 0.00273 0.00219 -0.00338 212 4XZ 0.01490 0.01202 0.00340 0.00214 -0.00990 213 4YZ -0.00341 0.00740 0.00591 0.00037 -0.02909 214 23 H 1S 0.08803 0.04112 0.05661 -0.03147 -0.15967 215 2S -0.02305 0.14809 0.14015 -0.19581 -0.22833 96 97 98 99 100 V V V V V Eigenvalues -- 0.74164 0.75232 0.77168 0.78884 0.80614 1 1 C 1S -0.03168 0.00078 0.02543 -0.01343 -0.02759 2 2S 0.00404 -0.29388 -0.20770 -0.00687 -0.29519 3 2PX -0.25401 0.06011 0.04425 -0.10796 0.10564 4 2PY -0.16802 -0.14978 0.13995 0.09129 -0.00426 5 2PZ 0.04066 0.22565 0.03336 0.23140 0.00573 6 3S -0.44124 0.87801 1.08261 -0.36832 -0.36643 7 3PX 0.26986 -0.44182 -0.26127 -0.14354 -0.39860 8 3PY 1.42752 0.32708 -1.06921 0.84807 1.35628 9 3PZ 0.14949 -0.56209 -0.19576 -0.45752 0.15807 10 4XX 0.00509 -0.00646 0.00000 0.03993 -0.04237 11 4YY -0.11676 -0.02426 0.03772 -0.09522 -0.12096 12 4ZZ 0.02141 -0.00864 -0.01109 0.00306 0.03781 13 4XY 0.02574 -0.01062 0.00316 0.01506 0.03416 14 4XZ -0.02814 -0.00697 0.02006 -0.00222 -0.02522 15 4YZ -0.01732 -0.00814 0.01862 -0.01849 -0.01674 16 2 C 1S 0.01367 0.00371 -0.00204 0.00695 -0.00379 17 2S -0.02032 0.01284 -0.12622 0.16263 -0.20661 18 2PX -0.28000 0.17211 -0.04050 0.06168 -0.11528 19 2PY 0.01576 -0.23819 -0.44535 0.03506 0.20230 20 2PZ 0.26633 -0.15117 0.01928 -0.06017 -0.00272 21 3S -0.01472 -0.91593 1.49289 -0.87643 -0.71980 22 3PX 0.24825 -0.21491 0.03156 -0.13874 0.03232 23 3PY -0.29819 0.61349 2.09897 -0.17477 -1.28254 24 3PZ -0.62253 -0.05607 -0.03039 -0.00145 -0.43182 25 4XX -0.01611 -0.01927 -0.01823 -0.02250 -0.00619 26 4YY 0.02705 0.00010 0.04616 0.02537 -0.02708 27 4ZZ 0.00789 0.00277 -0.01314 0.01424 -0.01207 28 4XY -0.00952 0.01819 -0.00062 -0.02432 -0.00515 29 4XZ 0.00211 -0.00916 -0.01923 -0.00764 -0.06451 30 4YZ -0.01501 0.01754 0.00167 -0.02734 0.00225 31 3 C 1S 0.00048 -0.01408 0.00074 0.00256 -0.00282 32 2S -0.03522 0.01476 0.05289 0.15877 -0.03636 33 2PX -0.07984 0.38160 0.05197 0.18080 0.02680 34 2PY -0.22850 -0.00809 -0.47019 -0.01501 0.11090 35 2PZ 0.06144 -0.22823 0.03144 -0.07103 0.00861 36 3S 1.07866 0.02886 -1.31449 -0.54343 1.25974 37 3PX 0.20432 -0.71070 -0.17970 -0.75280 0.31831 38 3PY 0.61961 -0.24159 2.21930 -0.49011 -0.90929 39 3PZ 0.18938 0.66159 0.00114 0.07406 0.32455 40 4XX 0.03148 0.01111 0.01290 -0.03332 0.01294 41 4YY 0.00346 -0.03358 -0.05151 0.03295 0.02175 42 4ZZ -0.00271 -0.00384 0.01003 0.01208 -0.01937 43 4XY -0.00249 -0.01660 0.01059 0.02379 0.00893 44 4XZ 0.00314 0.02982 0.01225 0.00936 0.03336 45 4YZ 0.01980 -0.02582 -0.00957 0.01882 -0.01231 46 4 C 1S -0.00332 0.03037 -0.02862 -0.00649 0.01914 47 2S 0.28667 -0.04036 0.18727 -0.06720 0.29482 48 2PX -0.04055 0.19962 -0.04996 -0.08561 -0.04409 49 2PY -0.10090 -0.08155 0.15936 -0.15134 -0.03895 50 2PZ -0.25738 0.02034 -0.03833 0.26841 -0.09447 51 3S -0.86312 0.79702 -1.07131 -0.01551 -0.30550 52 3PX 0.46842 -0.21394 0.31554 -0.31369 0.19693 53 3PY 0.29542 1.28136 -1.19135 -0.53087 1.20304 54 3PZ 0.65476 -0.33594 0.23926 -0.85675 0.15410 55 4XX 0.00256 -0.00054 -0.00728 0.06523 0.00493 56 4YY 0.02481 0.13322 -0.04766 -0.09073 0.08587 57 4ZZ 0.01090 -0.03986 0.01625 -0.01123 -0.00508 58 4XY -0.00531 0.03044 0.00880 0.00034 0.01735 59 4XZ 0.00530 0.01909 -0.01825 -0.00705 0.03508 60 4YZ -0.00163 -0.01278 0.02146 0.01980 -0.00929 61 5 C 1S 0.00300 0.00192 -0.01974 0.00908 -0.00279 62 2S 0.00203 0.16716 -0.08631 -0.10083 0.07824 63 2PX 0.02365 0.07521 0.13041 -0.15802 0.11990 64 2PY 0.00376 0.23931 -0.33506 -0.15478 0.27554 65 2PZ 0.00981 -0.00234 0.03978 -0.08380 0.05646 66 3S 0.65072 0.52732 -0.94045 0.92397 1.30563 67 3PX -0.03648 -0.53749 0.03275 0.11236 -0.69856 68 3PY -0.55371 -1.12696 1.16763 0.51708 -1.47999 69 3PZ -0.13326 -0.23485 0.09295 0.23824 -0.39215 70 4XX -0.00827 0.03118 -0.01255 -0.04068 0.00708 71 4YY 0.03439 0.02158 -0.06414 0.02884 0.05970 72 4ZZ 0.00179 0.00628 0.01773 0.00062 -0.01340 73 4XY -0.00589 0.01582 -0.00992 0.01207 -0.01281 74 4XZ 0.00130 0.04177 -0.02887 0.00481 0.00391 75 4YZ 0.00601 -0.00343 -0.00492 -0.02332 0.00251 76 6 C 1S -0.00220 -0.00503 0.02034 0.00732 -0.00157 77 2S -0.21245 -0.03268 0.04222 -0.08970 -0.20018 78 2PX -0.01465 0.01009 -0.11840 -0.20307 -0.09070 79 2PY 0.20915 0.01801 -0.31386 0.25992 0.30508 80 2PZ -0.02479 0.02448 -0.05803 -0.04446 -0.01948 81 3S -0.58852 -0.69304 0.98739 0.41794 -1.00015 82 3PX 0.42955 0.04562 -0.00157 0.49793 0.73976 83 3PY -1.05283 -0.52124 1.09487 -0.85463 -1.65081 84 3PZ 0.36255 0.03249 -0.03931 0.23080 0.29588 85 4XX -0.04595 0.00585 0.00740 -0.03052 -0.00090 86 4YY -0.02347 -0.04224 0.06314 0.00640 -0.06418 87 4ZZ -0.00173 0.00173 -0.01721 -0.00027 -0.00366 88 4XY 0.00872 -0.00801 -0.00930 -0.01266 0.01992 89 4XZ -0.04705 -0.00588 0.02681 -0.00431 -0.02424 90 4YZ -0.00594 0.00341 -0.01044 0.02083 -0.00319 91 7 H 1S 0.04507 -0.03023 -0.06602 -0.05486 -0.15184 92 2S -0.24483 0.14787 0.32558 0.14312 -0.32087 93 8 H 1S 0.02880 0.04743 0.05532 -0.01584 0.03741 94 2S -0.05624 0.13371 -0.37614 0.12363 0.20315 95 9 H 1S -0.06496 0.14144 -0.16211 0.05076 -0.09477 96 2S 0.12124 0.46535 -0.17388 -0.39332 0.73320 97 10 H 1S -0.13365 0.07049 0.14754 0.03373 -0.02757 98 2S -0.41477 -0.09077 0.10622 -0.58148 -0.71992 99 11 O 1S 0.00106 0.01918 -0.00374 -0.01828 0.01178 100 2S -0.06888 -0.18001 -0.10669 0.20151 -0.06417 101 2PX 0.04034 0.07759 0.02311 -0.03800 -0.05329 102 2PY -0.01330 -0.26976 0.16786 0.20897 -0.17850 103 2PZ -0.11773 0.09078 -0.02358 0.10136 0.02504 104 3S 0.13034 -0.69042 0.92243 0.15972 -0.52734 105 3PX -0.07090 0.03911 -0.09607 -0.00042 0.07022 106 3PY -0.00278 0.61870 -0.29284 -0.53896 0.43846 107 3PZ 0.01101 -0.05184 0.00445 0.07026 -0.08234 108 4XX -0.01673 -0.03812 -0.01908 0.06986 -0.03094 109 4YY -0.01926 -0.14296 0.03313 0.08139 -0.05169 110 4ZZ -0.02743 -0.03535 -0.05325 0.04637 -0.01950 111 4XY 0.00678 -0.01765 0.01066 -0.00423 0.00206 112 4XZ 0.00964 -0.01560 0.03182 -0.00856 -0.00053 113 4YZ 0.01800 0.01492 -0.01138 -0.02466 0.01238 114 12 O 1S -0.01679 0.00055 0.00305 -0.01963 -0.01743 115 2S 0.14018 0.03545 0.12002 0.17591 0.10073 116 2PX -0.10663 -0.03621 -0.02303 -0.04758 0.08901 117 2PY -0.25419 -0.00658 0.14850 -0.22150 -0.25796 118 2PZ -0.04427 0.08316 0.01385 0.05814 -0.05086 119 3S 0.69759 -0.07893 -0.86823 0.40567 0.74467 120 3PX -0.06574 0.05619 0.10050 -0.04265 -0.10143 121 3PY 0.51115 -0.03886 -0.25067 0.56773 0.66380 122 3PZ 0.04969 -0.00526 -0.01138 0.06033 0.08651 123 4XX 0.02775 0.00515 0.02167 0.05589 0.03942 124 4YY 0.12390 0.01379 -0.01906 0.08722 0.08470 125 4ZZ 0.02567 0.01598 0.05537 0.03807 0.03250 126 4XY -0.02645 0.00965 0.01435 0.00007 -0.00758 127 4XZ 0.00948 -0.01317 -0.02457 0.00185 0.02434 128 4YZ 0.02085 0.01778 -0.01252 0.02545 0.01030 129 13 C 1S -0.00810 0.01378 -0.00508 0.01542 -0.00986 130 2S 0.05222 -0.08779 0.01806 -0.10727 0.04968 131 2PX 0.12834 -0.06838 0.01173 0.20624 -0.05220 132 2PY 0.29940 0.16189 -0.11696 -0.04979 -0.33850 133 2PZ 0.05182 -0.10889 0.02083 0.05101 0.04258 134 3S -0.04236 0.38851 -0.10069 0.00429 -0.27826 135 3PX -0.30300 0.19407 0.01371 -0.83151 0.29448 136 3PY -0.99352 -0.53747 0.48594 0.18676 1.67752 137 3PZ -0.28070 0.53321 0.00694 -0.45784 0.00633 138 4XX -0.00498 -0.01145 -0.00243 -0.00823 0.00431 139 4YY 0.04346 -0.02103 0.00303 0.00183 -0.01871 140 4ZZ -0.04033 0.04430 -0.00454 0.00786 0.00579 141 4XY -0.00259 -0.00192 -0.01401 -0.01060 -0.00087 142 4XZ 0.01828 0.00044 0.00825 -0.08483 0.00755 143 4YZ 0.02815 0.03019 -0.00059 -0.00058 -0.04951 144 14 H 1S 0.02696 -0.08204 -0.01957 -0.16276 -0.00252 145 2S 0.23841 -0.33256 -0.01550 0.84544 -0.14982 146 15 H 1S -0.05821 0.03880 -0.05072 0.36755 -0.09420 147 2S 0.18715 -0.23097 0.01859 -0.48120 0.08908 148 16 C 1S -0.01090 0.00522 0.00940 0.00711 0.01454 149 2S -0.02104 0.07492 -0.04673 0.07882 0.07111 150 2PX 0.27790 -0.05783 0.15850 -0.30694 0.09535 151 2PY 0.13099 0.15082 0.04631 -0.29499 -0.03321 152 2PZ -0.19759 -0.05613 0.10479 -0.06279 0.31944 153 3S 0.41248 -0.35282 0.32055 -0.71178 -0.02267 154 3PX -0.60614 -0.10560 -0.68669 0.86256 -0.66268 155 3PY -0.47574 -0.05504 -0.40241 0.84237 0.25438 156 3PZ 0.62785 0.54402 -0.42422 0.25136 -1.38447 157 4XX 0.03526 -0.03234 0.00485 -0.00912 -0.00947 158 4YY -0.07605 0.04188 0.00120 -0.00206 0.04951 159 4ZZ 0.04042 0.00451 0.00190 -0.01628 -0.01959 160 4XY 0.00823 -0.01052 0.02522 -0.01669 0.03469 161 4XZ 0.00798 0.01097 0.02229 0.03949 0.02043 162 4YZ -0.03316 -0.00091 0.01690 0.02706 0.02951 163 17 H 1S -0.18462 0.01549 0.03969 0.09275 0.14239 164 2S 0.42494 -0.12878 0.24823 -0.43315 -0.14250 165 18 C 1S -0.00141 0.00328 0.01648 0.01977 0.01304 166 2S 0.11866 -0.27032 -0.00401 -0.01879 0.00062 167 2PX 0.07869 -0.08383 0.33399 0.09336 0.23301 168 2PY 0.19420 0.12927 0.31039 -0.07207 0.05402 169 2PZ 0.14024 -0.12242 0.04313 -0.05554 0.11667 170 3S 0.03759 0.63941 -0.09580 0.83823 -0.49385 171 3PX 0.04121 0.33363 -0.94608 -0.00908 -1.17760 172 3PY -0.57283 -0.37665 -0.79126 0.27013 -0.26791 173 3PZ -0.41855 0.28335 -0.24793 0.19082 -0.36111 174 4XX -0.03922 0.01516 -0.02060 0.04500 -0.00182 175 4YY 0.04776 0.00730 0.05260 0.01632 0.00149 176 4ZZ 0.01167 -0.04188 -0.01662 -0.02818 -0.00252 177 4XY 0.02189 -0.00534 -0.01179 0.03450 -0.03734 178 4XZ 0.00388 -0.02925 0.00016 0.01956 0.00185 179 4YZ -0.01061 0.01721 -0.02453 0.02225 -0.03245 180 19 H 1S 0.00610 0.03948 0.18956 -0.03421 0.13761 181 2S 0.09517 0.28124 -0.22343 -0.09622 -0.53759 182 20 C 1S -0.00255 0.01066 -0.01216 -0.01226 -0.01812 183 2S 0.10502 0.10284 0.01599 0.10607 -0.36112 184 2PX -0.05660 -0.34038 -0.18540 -0.27095 0.02255 185 2PY 0.30309 0.14957 -0.02697 0.04041 -0.27297 186 2PZ 0.11483 0.20568 -0.11629 -0.06126 -0.25908 187 3S -0.35938 -0.76140 -0.37668 -0.56837 0.91318 188 3PX 0.22600 0.67607 0.71154 0.77265 0.23016 189 3PY -0.61718 -0.51712 -0.13968 0.05516 1.02712 190 3PZ -0.67081 -0.37519 0.55718 0.27097 1.14164 191 4XX -0.00078 -0.03360 -0.01562 0.01921 -0.01333 192 4YY -0.00860 0.06403 0.00592 -0.04259 -0.03126 193 4ZZ -0.00394 -0.01804 -0.01104 0.00398 -0.00139 194 4XY -0.02910 0.01125 0.02344 0.03218 0.02261 195 4XZ 0.01702 -0.02149 -0.02935 0.01522 -0.04770 196 4YZ -0.00985 -0.03430 0.02018 0.00319 0.03761 197 21 H 1S 0.05618 0.14471 -0.08763 -0.08968 -0.12982 198 2S -0.14943 -0.33109 -0.16488 0.20683 0.29779 199 22 C 1S 0.00561 -0.00605 -0.01441 0.00231 -0.01380 200 2S 0.19481 -0.15710 -0.06945 0.03644 -0.12599 201 2PX 0.10441 -0.14604 -0.32083 -0.00682 -0.22176 202 2PY 0.16360 0.14272 0.32123 0.13662 0.04324 203 2PZ 0.00158 -0.23226 -0.10287 -0.11929 -0.03027 204 3S -0.58083 0.24292 0.23808 0.48113 0.27021 205 3PX -0.47085 0.30262 0.89663 0.18504 0.92210 206 3PY -0.50090 -0.27664 -0.81952 -0.40911 -0.25793 207 3PZ 0.02847 0.68716 0.41472 0.25486 0.12960 208 4XX 0.01037 0.04166 0.01915 0.01959 -0.01864 209 4YY -0.01632 -0.05638 -0.06402 -0.00590 -0.01621 210 4ZZ 0.02280 -0.00503 0.02316 0.00164 0.00944 211 4XY -0.00053 0.00457 -0.01000 -0.04539 0.00530 212 4XZ 0.03584 -0.00577 0.00459 0.01653 -0.01553 213 4YZ 0.02474 -0.00916 0.00138 -0.03760 0.00903 214 23 H 1S -0.01753 -0.01313 -0.13523 -0.11397 -0.01960 215 2S -0.33100 0.15797 0.14199 0.06867 0.24828 101 102 103 104 105 V V V V V Eigenvalues -- 0.81696 0.81903 0.82657 0.83627 0.83985 1 1 C 1S -0.00046 0.00163 0.00494 -0.00980 0.00568 2 2S 0.01945 -0.31746 0.30368 -0.08129 -0.08473 3 2PX -0.13717 -0.10132 0.01469 0.21167 -0.06650 4 2PY -0.01783 0.05649 0.07092 0.12792 -0.11090 5 2PZ -0.06145 0.14495 -0.06767 -0.00533 0.02457 6 3S -0.09931 1.47210 -2.19949 -0.97913 1.68743 7 3PX 0.61401 0.07315 0.17524 -1.02963 0.35899 8 3PY 0.08275 0.31893 -0.99407 -0.09316 0.46928 9 3PZ 0.47863 -0.55239 0.09892 -0.28296 -0.00214 10 4XX -0.00065 0.02338 0.02645 -0.02034 -0.00162 11 4YY -0.00818 -0.00429 -0.05979 -0.09785 0.08666 12 4ZZ 0.00390 -0.03064 0.02185 0.04888 -0.03525 13 4XY 0.02257 -0.00675 0.00782 0.01311 0.00618 14 4XZ 0.00258 -0.00518 -0.00557 0.01089 0.00314 15 4YZ 0.01873 -0.01495 -0.00657 -0.01225 0.01390 16 2 C 1S 0.00867 0.00982 -0.01653 -0.00098 0.00357 17 2S -0.04287 -0.00656 0.02414 -0.21596 0.06279 18 2PX -0.17803 0.31051 -0.19585 -0.01032 0.11731 19 2PY 0.00309 0.21944 -0.01671 -0.01022 -0.04729 20 2PZ 0.10932 0.03028 -0.07414 -0.14704 0.02177 21 3S 0.25485 -0.41423 1.16948 0.48901 -0.24162 22 3PX 0.68786 -1.53266 1.09316 0.09930 -0.46495 23 3PY -0.36903 -0.30587 0.36372 0.50684 0.30521 24 3PZ -0.12701 -0.26695 0.79702 0.14689 0.08577 25 4XX -0.00612 -0.00952 0.01044 -0.00345 -0.00077 26 4YY -0.00667 -0.01458 0.01134 0.02813 0.00518 27 4ZZ 0.03022 0.01172 0.01208 -0.03119 0.00307 28 4XY -0.01347 0.00881 -0.01986 -0.02289 0.01394 29 4XZ 0.00679 0.01522 0.00581 -0.05155 0.00686 30 4YZ 0.01790 0.00490 -0.00755 0.02188 0.00056 31 3 C 1S 0.00768 0.00303 0.01803 0.00370 -0.00221 32 2S -0.04582 0.01548 0.09166 -0.22408 -0.05882 33 2PX 0.04703 -0.29038 0.17337 0.06856 -0.09151 34 2PY -0.07443 0.14235 0.02136 -0.21690 -0.06559 35 2PZ 0.08387 -0.07458 0.16101 -0.00575 0.04660 36 3S 0.53526 0.12869 -1.25219 -0.29408 0.26186 37 3PX -0.48364 1.58287 -1.08563 -0.37323 0.43580 38 3PY -0.16994 -0.18291 0.29195 0.99928 0.33435 39 3PZ -0.05220 0.23842 -0.88619 -0.39179 -0.19947 40 4XX -0.01239 0.00086 -0.01731 -0.01920 -0.00288 41 4YY -0.00631 0.02436 -0.01014 -0.00148 -0.01372 42 4ZZ 0.03321 0.00143 0.00974 -0.02423 0.00469 43 4XY 0.00925 0.01902 -0.01653 0.01676 0.00086 44 4XZ 0.02066 -0.02296 0.02025 -0.03503 0.00223 45 4YZ -0.02294 0.00567 0.00173 -0.03443 -0.00128 46 4 C 1S 0.00438 -0.00479 0.00078 -0.01852 -0.00252 47 2S -0.10976 0.22961 -0.23164 -0.33596 0.08875 48 2PX -0.14270 0.01064 -0.12135 0.18601 0.03302 49 2PY -0.04698 -0.01249 0.08538 -0.13040 -0.10249 50 2PZ 0.02569 -0.07249 0.09282 0.05274 -0.00458 51 3S 0.47030 -1.41223 2.42370 -0.28485 -1.37338 52 3PX 0.33652 -0.01453 0.14109 -0.65452 -0.24165 53 3PY 0.22279 0.12314 -0.95538 -0.50084 0.55884 54 3PZ -0.17186 0.40547 -0.08404 -0.14702 0.01486 55 4XX 0.03075 -0.01017 -0.01151 -0.03041 0.00147 56 4YY -0.01421 -0.04523 0.09367 -0.12180 -0.05684 57 4ZZ -0.01856 0.03583 -0.03965 0.04492 0.02221 58 4XY -0.00992 -0.02065 0.00501 -0.00455 0.01133 59 4XZ -0.00603 0.01275 0.00732 0.00010 -0.00388 60 4YZ -0.00071 -0.01477 -0.01149 0.01228 0.00957 61 5 C 1S -0.00769 -0.00557 0.02234 -0.00786 -0.01874 62 2S 0.29454 0.11772 -0.04841 -0.29593 0.21282 63 2PX 0.14349 -0.03552 -0.32790 0.01070 0.36692 64 2PY 0.17957 -0.14209 -0.15666 -0.06784 0.21129 65 2PZ -0.03062 0.07763 -0.23051 -0.00698 0.26306 66 3S -0.51136 -0.20857 -1.32925 0.85109 0.49884 67 3PX -0.46990 0.07123 1.61062 0.10388 -1.60185 68 3PY -0.60127 0.46925 0.87472 0.45028 -0.83072 69 3PZ 0.05267 -0.37898 1.16329 0.07230 -1.17833 70 4XX -0.02582 0.02569 -0.00591 -0.00918 0.00134 71 4YY 0.04027 -0.00995 -0.03955 -0.01311 0.04945 72 4ZZ 0.02709 -0.00379 -0.00022 -0.02135 0.00773 73 4XY -0.01997 -0.01446 0.02539 -0.04730 -0.01819 74 4XZ -0.00062 -0.00185 0.01214 -0.03648 -0.01332 75 4YZ -0.01501 -0.00901 0.01676 -0.01064 -0.01218 76 6 C 1S -0.00199 0.00228 -0.01873 -0.01030 0.02043 77 2S 0.28899 0.03047 0.16880 -0.23411 -0.07087 78 2PX -0.00007 0.01527 0.29508 0.05325 -0.37613 79 2PY -0.03692 -0.13612 -0.15370 0.06430 0.16376 80 2PZ -0.00528 -0.11809 0.20434 0.06029 -0.25529 81 3S -1.13530 0.04399 0.99272 1.17122 -0.86327 82 3PX 0.28185 -0.03684 -1.52985 -0.32763 1.59421 83 3PY 0.12386 0.38571 0.94214 -0.55954 -0.61024 84 3PZ 0.10872 0.49067 -1.06592 -0.38676 1.18048 85 4XX -0.00109 -0.03978 0.00047 0.00623 0.00052 86 4YY 0.01114 0.03359 0.04987 -0.00721 -0.04247 87 4ZZ 0.01690 0.00730 0.00750 -0.02158 0.00205 88 4XY 0.01628 0.00315 0.01034 0.04861 -0.02232 89 4XZ -0.00148 -0.00841 -0.00216 -0.02619 0.02422 90 4YZ 0.00792 0.00826 0.01573 0.01310 -0.01392 91 7 H 1S 0.11094 0.09812 -0.00827 -0.20098 0.08400 92 2S -0.11913 -0.56929 0.53787 0.25756 0.06342 93 8 H 1S 0.16095 -0.06288 0.06435 -0.10293 0.01440 94 2S -0.30001 0.46824 -0.53386 -0.46627 -0.23290 95 9 H 1S -0.17035 -0.06480 0.23271 -0.14898 -0.24293 96 2S 0.62736 -0.01774 -1.23757 -0.14164 1.39393 97 10 H 1S -0.10743 -0.05569 -0.19415 -0.15760 0.27818 98 2S 0.15548 0.11072 1.20410 0.07071 -1.28870 99 11 O 1S 0.00021 -0.00370 0.00322 -0.01291 -0.00447 100 2S 0.08317 0.04682 -0.08832 0.13473 0.06519 101 2PX -0.08274 -0.02511 -0.03381 0.11085 0.01662 102 2PY 0.03657 0.07216 -0.16478 0.26788 0.05586 103 2PZ 0.04132 -0.06399 0.01485 0.05131 -0.00739 104 3S -0.31942 0.17846 0.07100 0.25703 -0.04730 105 3PX 0.04565 0.02268 0.00128 -0.00985 0.04736 106 3PY -0.03498 -0.20135 0.37717 -0.66118 -0.22103 107 3PZ 0.00608 -0.00469 -0.01732 0.02500 0.02540 108 4XX 0.03212 0.00286 -0.02603 0.05629 0.01623 109 4YY 0.01466 0.05078 -0.07874 0.06899 0.03424 110 4ZZ 0.02829 0.00565 -0.01706 0.05872 0.01962 111 4XY 0.01954 -0.00014 -0.00517 -0.00391 0.00630 112 4XZ -0.01048 0.01568 -0.01203 0.02810 0.00669 113 4YZ 0.00471 0.00079 -0.00243 -0.00232 0.00573 114 12 O 1S -0.00057 -0.00302 -0.00105 -0.00989 0.00749 115 2S 0.03311 0.07422 0.06800 0.10943 -0.08577 116 2PX -0.05776 -0.03486 -0.01792 0.08266 -0.03741 117 2PY -0.01834 -0.03841 -0.08843 -0.19409 0.13043 118 2PZ -0.03064 0.13892 -0.00400 0.00471 0.00196 119 3S -0.01033 -0.21272 -0.14242 0.14883 -0.07220 120 3PX -0.01058 0.02225 0.00645 0.03588 -0.01799 121 3PY 0.02933 0.05945 0.20954 0.50857 -0.38472 122 3PZ -0.02830 -0.01775 -0.00476 0.05866 -0.03017 123 4XX 0.00886 0.03978 0.01675 0.03741 -0.02531 124 4YY 0.01361 -0.00779 0.05755 0.06808 -0.05707 125 4ZZ 0.00954 0.03027 0.00775 0.03789 -0.02375 126 4XY -0.01852 -0.00421 -0.00926 0.00713 0.00573 127 4XZ 0.00153 -0.01142 0.00486 0.02462 -0.01539 128 4YZ -0.00898 0.00102 -0.00136 0.00678 0.00158 129 13 C 1S 0.01529 0.01142 0.00498 -0.01378 0.00170 130 2S -0.01877 -0.03025 -0.01926 0.17243 -0.03912 131 2PX -0.53211 -0.20902 -0.00453 -0.41511 0.07229 132 2PY 0.12009 -0.22697 -0.05539 0.12495 0.00429 133 2PZ 0.08540 0.03735 0.03844 0.16918 -0.02937 134 3S 0.40505 0.28841 0.14866 -0.63123 0.09652 135 3PX 1.20515 0.45056 -0.15858 1.44228 -0.29166 136 3PY -0.29516 0.88192 -0.18631 -0.71122 -0.38678 137 3PZ -0.35398 -0.23226 -0.24678 0.21438 -0.02501 138 4XX 0.02115 0.01107 0.00167 -0.00597 0.00416 139 4YY 0.00021 -0.01512 0.01326 -0.00945 0.00366 140 4ZZ -0.00334 0.01828 -0.01215 0.02170 -0.01453 141 4XY 0.00590 0.01288 0.01304 0.01059 0.02400 142 4XZ 0.08799 0.01494 0.00537 0.03380 -0.01360 143 4YZ -0.01103 0.00322 0.03215 0.02483 0.03946 144 14 H 1S 0.26471 0.05606 0.05221 -0.07983 0.01809 145 2S -0.95823 -0.32806 0.11934 -0.81034 0.17722 146 15 H 1S -0.22211 0.02084 0.03137 -0.26142 0.07925 147 2S 0.90688 0.20669 0.05291 0.81352 -0.15120 148 16 C 1S 0.02812 -0.02657 -0.01604 -0.00688 -0.00757 149 2S -0.01787 0.09263 0.12625 -0.24927 -0.07041 150 2PX -0.07937 0.06723 -0.08602 -0.00357 0.00637 151 2PY -0.43603 0.22574 0.24724 0.23574 0.14646 152 2PZ -0.08075 0.21620 0.07094 -0.06384 -0.08007 153 3S -0.48626 0.11938 0.50485 0.81576 1.02015 154 3PX 0.32968 -0.40024 0.07524 -0.40562 -0.15199 155 3PY 1.50254 -0.83214 -1.23030 -1.01415 -0.96840 156 3PZ 0.46405 -1.21044 -0.08868 0.63600 0.23100 157 4XX -0.03955 0.04521 0.02428 -0.04316 0.02136 158 4YY 0.03209 -0.02895 -0.03243 0.03435 -0.00333 159 4ZZ -0.00679 -0.00338 0.02873 -0.01662 -0.01149 160 4XY 0.01869 -0.02075 0.04224 0.01022 0.02676 161 4XZ 0.00243 -0.00202 0.02762 -0.02056 0.00652 162 4YZ -0.00093 0.00621 0.00954 -0.00094 0.01973 163 17 H 1S 0.26518 -0.11456 -0.14681 0.01535 -0.06054 164 2S -1.05113 0.81108 0.80289 0.20862 0.32736 165 18 C 1S -0.01826 -0.03380 0.01955 -0.00329 0.00641 166 2S 0.12703 0.30496 -0.05268 -0.20276 0.00121 167 2PX -0.17535 -0.20089 0.28357 -0.07344 0.22565 168 2PY 0.22945 0.11072 -0.20146 -0.15322 -0.46258 169 2PZ -0.17408 -0.10116 0.29176 0.07208 0.38407 170 3S 0.17434 -1.29744 -1.20283 -0.47643 -1.52462 171 3PX 0.80525 -0.01911 -1.45611 -0.00850 -1.13977 172 3PY -0.59185 -0.52161 1.39983 0.67168 1.95894 173 3PZ 0.69670 0.07812 -1.18012 -0.31559 -1.55079 174 4XX 0.02937 -0.01166 0.01185 0.00326 0.00391 175 4YY 0.00878 0.00912 -0.04467 -0.04303 -0.08518 176 4ZZ -0.00916 0.01246 -0.00864 -0.01562 0.01985 177 4XY 0.05729 0.04204 0.02001 -0.05596 -0.00820 178 4XZ -0.01429 -0.03507 0.00210 -0.01536 0.01414 179 4YZ 0.03407 0.04685 0.00831 -0.00781 0.01118 180 19 H 1S -0.23279 -0.27727 0.13927 0.13428 0.18644 181 2S 0.97907 0.76145 -1.25754 -0.41501 -1.49059 182 20 C 1S -0.01327 0.04410 0.01277 0.01305 0.00448 183 2S 0.13870 -0.12122 0.00635 -0.23310 0.13614 184 2PX 0.01775 -0.25411 0.07028 0.04932 -0.02827 185 2PY 0.00376 0.46429 0.35968 0.03584 0.15814 186 2PZ 0.05636 -0.29386 -0.14012 0.15561 0.04675 187 3S -0.42933 -0.44899 -0.97819 0.56245 -1.20213 188 3PX -0.04351 0.92464 0.18354 -0.74156 0.25972 189 3PY 0.01801 -1.56450 -1.61142 -0.16926 -1.04245 190 3PZ -0.24411 1.52693 0.40266 -0.51010 -0.04278 191 4XX 0.00750 -0.06235 -0.00835 -0.03334 0.00309 192 4YY -0.01458 0.05612 0.01262 0.05055 -0.01301 193 4ZZ 0.00600 -0.01125 -0.02513 -0.02314 0.00737 194 4XY -0.01220 -0.00651 0.03096 -0.00382 0.03077 195 4XZ -0.00041 -0.01302 -0.01549 -0.01789 -0.00853 196 4YZ 0.02810 -0.01697 0.00813 -0.03267 0.02717 197 21 H 1S -0.03784 0.33298 0.15778 0.18292 -0.00353 198 2S 0.23794 -1.48560 -0.92652 -0.29723 -0.27912 199 22 C 1S -0.03680 0.00713 -0.02016 -0.00067 -0.00060 200 2S 0.29623 -0.19314 0.23303 -0.12678 0.00287 201 2PX -0.30548 -0.08163 -0.32020 -0.00525 -0.20187 202 2PY -0.19855 -0.09300 -0.27827 -0.13803 -0.45740 203 2PZ -0.14774 -0.12620 -0.25737 0.00229 -0.25167 204 3S -0.91071 1.29083 1.18160 0.11538 1.72229 205 3PX 0.70411 0.89235 1.72603 -0.22336 1.16956 206 3PY 0.53256 0.04946 1.61153 0.82240 1.98212 207 3PZ 0.39657 0.74126 1.04494 -0.03893 1.10070 208 4XX -0.00535 0.04199 0.00514 0.00501 -0.00522 209 4YY -0.00285 -0.01546 0.05804 0.01548 0.09083 210 4ZZ 0.02772 -0.01706 0.01303 -0.03153 -0.01767 211 4XY -0.08191 -0.01529 -0.01443 0.06048 -0.00817 212 4XZ -0.01873 0.01441 0.01265 -0.02635 -0.00207 213 4YZ -0.04543 -0.02466 -0.00968 0.01304 -0.02089 214 23 H 1S -0.34577 -0.02447 -0.23375 0.09094 -0.18347 215 2S 1.14998 0.36897 1.52849 0.05659 1.34457 106 107 108 109 110 V V V V V Eigenvalues -- 0.85172 0.85920 0.87978 0.88753 0.89767 1 1 C 1S -0.00944 0.00103 0.01378 0.00051 -0.01183 2 2S -0.20452 0.08150 0.34736 0.12992 -0.17562 3 2PX -0.21463 0.10995 0.10594 -0.07106 0.09723 4 2PY -0.02372 -0.01543 -0.06145 -0.05997 0.08235 5 2PZ 0.11326 -0.06531 -0.03209 -0.04461 -0.04382 6 3S 0.94801 -0.22056 -1.22697 -0.84542 0.31819 7 3PX 0.68587 -0.28022 -0.38980 0.48414 -0.75340 8 3PY 0.46284 -0.10009 -0.30105 -0.32073 -0.02886 9 3PZ 0.08424 0.10329 0.14547 -0.13425 0.08197 10 4XX 0.00936 -0.02126 0.00753 0.01769 -0.05722 11 4YY -0.04022 0.02944 0.02516 -0.05707 -0.02145 12 4ZZ -0.00449 0.01125 0.01646 0.02307 0.04277 13 4XY -0.02690 -0.01781 0.00436 0.02660 0.01753 14 4XZ 0.00099 -0.00771 0.01768 0.00782 0.01405 15 4YZ -0.02145 0.00641 0.01233 -0.01151 -0.00236 16 2 C 1S 0.03182 -0.00967 -0.00418 -0.01491 -0.00100 17 2S -0.23132 0.17964 -0.16325 0.16208 -0.46088 18 2PX 0.27286 -0.14771 -0.15727 -0.17097 -0.02773 19 2PY 0.12434 -0.13170 -0.00251 -0.21615 0.02390 20 2PZ 0.32438 -0.05643 0.17230 -0.60022 0.34926 21 3S -0.06331 -0.58650 0.45301 -0.07234 1.20638 22 3PX -0.85912 0.34540 0.38873 0.55120 -0.16098 23 3PY -0.94850 0.13313 -0.22100 0.61764 0.56040 24 3PZ -1.09779 0.05872 -0.61887 1.73604 -1.22430 25 4XX -0.00229 0.01075 -0.00303 0.03983 0.00371 26 4YY -0.02442 0.01284 -0.00195 0.02161 -0.02791 27 4ZZ -0.00566 -0.00570 -0.01447 -0.03467 -0.03133 28 4XY 0.01856 -0.01552 0.00626 -0.01875 -0.00695 29 4XZ 0.03110 -0.01238 0.00311 -0.03626 -0.05546 30 4YZ 0.02002 -0.03504 -0.02638 -0.04103 0.06667 31 3 C 1S -0.02775 -0.01977 -0.01633 0.00052 -0.00426 32 2S 0.02495 0.35114 0.21116 -0.23288 -0.20341 33 2PX -0.18947 -0.14395 -0.00023 -0.22327 -0.02926 34 2PY 0.01355 0.18966 0.16935 -0.10521 -0.17144 35 2PZ -0.26829 -0.38723 -0.49231 0.26051 -0.20477 36 3S 0.49391 -0.83316 -0.40370 0.38049 0.55120 37 3PX 0.68443 0.21900 -0.17321 0.54797 0.49305 38 3PY -0.69911 -0.72035 -0.40200 0.57010 1.28356 39 3PZ 0.92115 0.96512 1.27906 -0.95274 1.20877 40 4XX 0.00086 0.03031 0.02840 0.01419 -0.01720 41 4YY 0.01686 0.02947 0.02605 -0.02764 -0.03328 42 4ZZ -0.01458 -0.02158 -0.03981 -0.01556 0.01969 43 4XY 0.00056 0.01603 -0.00241 0.01013 0.02082 44 4XZ -0.03890 -0.03204 0.00560 -0.03959 0.00327 45 4YZ -0.00940 0.04613 0.05797 -0.00952 -0.06500 46 4 C 1S 0.00380 0.00075 0.00488 0.00660 -0.00937 47 2S 0.10791 0.10266 0.10349 0.21362 -0.08428 48 2PX 0.27048 0.18230 -0.00969 0.07790 -0.14306 49 2PY -0.02614 0.00687 0.08845 0.03979 0.00264 50 2PZ -0.09779 -0.08661 0.00435 -0.07115 -0.05825 51 3S -0.93423 -0.52410 -0.51273 -0.77392 -0.34418 52 3PX -0.88498 -0.71551 0.15454 -0.24627 1.44270 53 3PY 0.39892 0.29638 0.16804 0.17288 -0.22145 54 3PZ -0.09019 -0.20257 -0.25164 0.38272 0.41624 55 4XX -0.02592 -0.02004 0.04769 -0.03652 -0.01174 56 4YY 0.01269 0.01552 -0.06065 0.03397 -0.02842 57 4ZZ 0.01532 0.01835 0.00688 0.03229 -0.00241 58 4XY -0.03418 0.01126 0.00758 -0.02371 -0.02275 59 4XZ 0.00403 -0.00050 0.01375 0.02034 -0.02428 60 4YZ -0.01751 0.00283 0.01905 -0.00838 -0.01121 61 5 C 1S 0.00472 0.00287 -0.01189 -0.00120 0.00814 62 2S 0.03903 -0.58346 0.14631 0.18219 -0.13562 63 2PX -0.14127 -0.16590 0.32234 0.05271 -0.11642 64 2PY -0.25643 -0.19034 0.27050 -0.01709 0.02455 65 2PZ -0.02716 -0.10089 0.16084 0.08878 -0.14775 66 3S -0.24153 1.59562 -0.06830 -0.51367 0.08518 67 3PX 0.21566 0.14645 -0.68918 -0.02680 0.51783 68 3PY 1.33970 0.69795 -0.69346 0.31562 -0.61166 69 3PZ -0.20924 -0.00249 -0.22271 -0.34544 0.70876 70 4XX 0.05212 0.02796 -0.02018 0.04344 -0.02857 71 4YY -0.04652 -0.05396 0.03007 -0.00383 0.01310 72 4ZZ -0.00270 -0.04051 0.01432 -0.00284 -0.00294 73 4XY -0.00887 0.04362 -0.06306 -0.02971 0.02307 74 4XZ 0.03271 0.00763 -0.05064 0.00631 0.01361 75 4YZ -0.00511 0.02776 -0.05357 -0.00410 0.02640 76 6 C 1S -0.01073 0.00567 -0.00912 -0.00328 0.00167 77 2S 0.07647 -0.59121 0.34068 0.02028 0.10301 78 2PX 0.25869 -0.20831 0.28436 0.16216 -0.11769 79 2PY -0.32433 0.16536 -0.09035 -0.16444 0.11856 80 2PZ 0.09102 -0.11451 0.22921 0.02447 -0.00468 81 3S 0.02319 1.41126 -0.77329 0.24312 -0.30301 82 3PX -0.49780 0.50249 -0.65820 -0.39772 0.13689 83 3PY 1.45230 -0.39046 -0.15949 0.48620 -0.64521 84 3PZ 0.05029 0.20666 -0.69911 0.05142 -0.29035 85 4XX -0.05056 0.02427 0.03561 -0.01180 0.03041 86 4YY 0.05659 -0.05344 0.00672 0.02385 -0.00193 87 4ZZ 0.00530 -0.04203 0.01461 0.00362 -0.00741 88 4XY 0.02080 -0.04479 0.06260 0.02800 -0.00202 89 4XZ -0.04862 0.00647 -0.01781 -0.02093 0.02526 90 4YZ 0.00413 -0.03331 0.04417 0.01590 -0.03027 91 7 H 1S 0.23463 -0.12523 -0.05649 -0.33280 0.13779 92 2S -1.16484 0.39555 -0.33766 1.56987 -0.82861 93 8 H 1S -0.17963 -0.32303 -0.39817 0.06731 0.27138 94 2S 0.75415 1.19310 1.21954 -0.63934 0.05251 95 9 H 1S 0.16119 0.21677 -0.35849 -0.10551 0.06806 96 2S -0.58145 -0.86011 1.07023 0.18998 -0.39410 97 10 H 1S -0.27438 0.23269 -0.26140 -0.21641 0.06263 98 2S 0.97555 -0.95405 0.90963 0.48745 -0.24916 99 11 O 1S 0.00392 0.00470 0.00026 0.00545 -0.00281 100 2S -0.07669 -0.04091 0.14366 -0.05504 -0.01716 101 2PX 0.00265 -0.03653 0.01272 0.02087 0.07139 102 2PY -0.00230 0.00241 0.14143 0.00476 0.04944 103 2PZ 0.00263 0.04885 0.09158 -0.11832 -0.03753 104 3S 0.06597 -0.02126 -0.19625 0.08850 0.18647 105 3PX 0.13762 0.10338 -0.04606 0.07128 -0.26615 106 3PY 0.01326 0.05250 -0.18949 0.05196 -0.14037 107 3PZ -0.00730 -0.05734 -0.04750 0.05918 0.03021 108 4XX -0.02113 -0.02089 0.04202 -0.02182 0.01379 109 4YY -0.01710 -0.00083 0.08991 -0.00125 0.00291 110 4ZZ -0.01817 -0.00578 0.02111 -0.01105 -0.01193 111 4XY -0.01067 -0.02914 0.00408 0.01924 0.01150 112 4XZ 0.01970 0.01077 0.00061 0.02759 -0.00687 113 4YZ 0.00380 -0.00788 -0.00724 0.00473 0.01120 114 12 O 1S -0.00588 0.00453 0.00378 0.00093 -0.00091 115 2S 0.10734 -0.07113 -0.04351 0.13437 0.00862 116 2PX 0.03717 -0.01139 0.00638 -0.00263 0.14009 117 2PY -0.05564 0.03136 -0.00354 -0.12619 -0.03451 118 2PZ 0.00059 0.01488 -0.02304 -0.00293 -0.26498 119 3S -0.07420 0.06631 0.12436 -0.22330 -0.01133 120 3PX -0.13487 0.03335 0.09720 -0.07602 -0.03682 121 3PY 0.12086 -0.10261 -0.03490 0.17363 0.12923 122 3PZ 0.02812 -0.06378 -0.00743 0.03448 0.26204 123 4XX 0.03322 -0.03002 -0.01932 0.03820 0.00175 124 4YY 0.02958 -0.01670 0.01124 0.08443 -0.00183 125 4ZZ 0.03304 -0.01348 -0.02560 0.02456 0.03179 126 4XY -0.01869 0.02179 -0.01680 -0.00990 -0.00382 127 4XZ -0.01478 0.00884 0.02638 -0.00238 0.00519 128 4YZ -0.00104 0.00530 0.00047 0.00590 -0.00883 129 13 C 1S -0.00480 -0.00047 0.00299 0.00771 0.01376 130 2S -0.01879 0.21666 -0.25855 -0.31789 -0.28401 131 2PX -0.01657 0.13728 0.22262 0.33583 0.27079 132 2PY 0.04707 0.05462 0.01480 -0.07732 0.02592 133 2PZ -0.03617 0.02397 -0.15988 -0.22012 -0.18411 134 3S -0.00214 -0.15871 0.66783 0.49773 0.18214 135 3PX 0.13167 0.00979 -0.45577 -0.56943 -0.44023 136 3PY 0.08389 -0.08105 -0.05335 0.11043 -0.10281 137 3PZ 0.09388 0.28053 0.39738 0.79618 0.68781 138 4XX 0.00536 -0.01932 -0.01655 -0.00171 0.02548 139 4YY -0.00526 0.01046 -0.02872 -0.07218 -0.08218 140 4ZZ -0.01014 0.05492 0.01347 0.03191 0.01827 141 4XY 0.01092 0.01545 0.00999 -0.03206 0.01815 142 4XZ -0.00821 0.02444 -0.04964 -0.04589 -0.04963 143 4YZ -0.00282 0.00454 0.00155 0.03076 0.00786 144 14 H 1S -0.01123 -0.16031 -0.12213 -0.07427 0.05560 145 2S -0.10773 0.00473 0.10667 0.04502 0.00072 146 15 H 1S 0.00669 -0.18845 0.17806 0.24987 0.31492 147 2S -0.01304 0.03430 -0.74641 -1.05031 -0.90132 148 16 C 1S 0.02297 0.01458 -0.00043 0.00200 -0.00414 149 2S -0.26059 -0.15702 -0.06136 -0.24204 0.20295 150 2PX 0.09805 0.12859 -0.07730 0.14124 -0.06175 151 2PY -0.19670 -0.17165 -0.02335 -0.11355 0.36949 152 2PZ -0.08855 -0.06042 -0.02689 -0.08120 -0.01733 153 3S 1.02626 0.67904 0.05030 0.57116 -1.09390 154 3PX -0.74743 -0.48978 -0.09532 0.10773 0.15016 155 3PY 0.62561 0.45678 0.05982 0.08437 -0.84135 156 3PZ -0.03859 -0.05882 0.02427 0.20887 0.37348 157 4XX 0.01293 0.00375 -0.00092 -0.01616 0.02183 158 4YY 0.03974 0.02868 -0.02044 0.04427 0.01494 159 4ZZ -0.04594 -0.01739 -0.00134 -0.04366 -0.04035 160 4XY 0.01242 -0.00146 0.00143 -0.02724 -0.04142 161 4XZ -0.00697 -0.01124 0.01446 -0.04563 0.00306 162 4YZ 0.02020 -0.00033 0.00003 0.03373 -0.00614 163 17 H 1S 0.15137 0.19215 -0.02566 0.19399 -0.15668 164 2S -0.77477 -0.54299 0.03437 -0.49180 0.73156 165 18 C 1S 0.00515 -0.00920 0.00733 -0.01691 -0.01834 166 2S -0.05064 0.22104 -0.11754 0.13094 0.06108 167 2PX 0.16649 -0.05938 0.12858 -0.20697 -0.26193 168 2PY -0.17735 0.14448 0.08748 -0.03921 0.00679 169 2PZ 0.21479 -0.13927 -0.08225 -0.11020 -0.17294 170 3S -0.40972 -0.87990 0.41220 -0.73483 -0.40273 171 3PX -0.78689 -0.01300 -0.38541 0.67548 0.72464 172 3PY 0.27265 -0.50952 -0.37789 0.29690 0.38802 173 3PZ -0.95563 0.07909 0.02742 0.17852 0.32088 174 4XX -0.01175 -0.01794 -0.00905 -0.02213 -0.01663 175 4YY -0.03496 0.00617 0.00798 -0.02846 -0.02604 176 4ZZ 0.01355 0.02742 -0.00379 0.05413 0.04523 177 4XY -0.03317 0.01362 0.00406 -0.00057 0.02956 178 4XZ 0.01230 -0.00595 0.01268 -0.01772 -0.02081 179 4YZ -0.00704 0.01250 -0.00536 0.01418 0.05401 180 19 H 1S 0.15066 -0.08098 0.04588 -0.12322 -0.21198 181 2S -0.80233 0.45038 -0.13661 0.46797 0.55352 182 20 C 1S -0.02108 -0.00241 -0.00031 -0.00062 -0.01382 183 2S 0.24954 -0.04189 -0.17912 -0.07197 -0.11912 184 2PX -0.12529 0.16444 0.09694 -0.07721 0.10701 185 2PY -0.34496 0.09147 0.20455 -0.10010 -0.14450 186 2PZ 0.17219 -0.03550 -0.11893 0.04938 0.09173 187 3S -1.05304 0.17513 0.37053 0.11427 0.33324 188 3PX 0.50844 -0.23292 0.00723 -0.01278 -0.05332 189 3PY 0.93889 -0.20631 -0.44612 0.27054 0.24639 190 3PZ -0.13010 -0.10616 0.11898 -0.18546 -0.21268 191 4XX -0.00545 -0.01052 -0.02351 0.03034 0.00104 192 4YY -0.03834 0.02353 0.01734 -0.00936 -0.00985 193 4ZZ 0.05054 -0.01368 -0.01821 -0.03237 -0.00680 194 4XY 0.01422 0.01143 0.00231 0.03204 0.03387 195 4XZ -0.00990 -0.00957 -0.01121 -0.01204 -0.04569 196 4YZ 0.04087 0.00097 -0.03384 -0.00644 -0.02638 197 21 H 1S -0.26329 0.14224 0.16396 -0.00991 -0.03471 198 2S 1.03727 -0.24096 -0.56525 0.23540 0.10628 199 22 C 1S -0.00128 -0.01565 -0.00318 -0.00596 -0.01177 200 2S -0.12800 0.32523 0.16365 -0.14632 -0.23498 201 2PX -0.15038 -0.26090 -0.07847 -0.02221 -0.18214 202 2PY -0.14723 -0.23053 0.06706 -0.22270 -0.21026 203 2PZ -0.13484 -0.18225 -0.04380 -0.16126 -0.02859 204 3S 0.56847 -0.99735 -0.61458 0.41122 0.38317 205 3PX 0.64595 0.69985 0.37612 -0.19496 0.05032 206 3PY 0.27144 0.66653 -0.17223 0.60027 0.50392 207 3PZ 0.76773 0.43706 0.11857 0.08638 -0.06218 208 4XX 0.00553 -0.00935 0.01262 -0.04718 -0.04022 209 4YY 0.02053 0.01788 -0.01396 0.00678 -0.00819 210 4ZZ -0.01984 0.03404 0.02294 0.02507 0.02223 211 4XY -0.00831 -0.02217 0.01214 -0.02264 -0.02608 212 4XZ -0.01832 -0.01250 0.01001 -0.01503 -0.06360 213 4YZ -0.01467 -0.00966 0.02070 -0.02156 -0.03201 214 23 H 1S -0.05169 -0.18106 0.01334 -0.16113 -0.23981 215 2S 0.52410 1.01822 0.19819 0.25037 0.38694 111 112 113 114 115 V V V V V Eigenvalues -- 0.91317 0.91972 0.93924 0.93969 0.99173 1 1 C 1S -0.00804 -0.00527 0.00201 -0.01956 0.01364 2 2S -0.31571 -0.13707 0.12417 -0.47151 0.28000 3 2PX -0.02784 -0.14918 -0.10092 -0.26464 -0.10434 4 2PY 0.07278 -0.04807 -0.11878 0.08617 -0.02119 5 2PZ -0.02366 -0.12907 0.09086 -0.25166 -0.04203 6 3S 1.86552 0.03068 -0.43728 1.34436 -0.71254 7 3PX -0.50625 0.91736 -0.32556 3.10214 0.79860 8 3PY -0.20744 0.22658 0.64058 -0.52401 -0.17684 9 3PZ -0.04144 0.56620 -0.55045 1.93102 0.55428 10 4XX 0.00463 -0.04557 0.00350 -0.00422 -0.03331 11 4YY -0.03099 0.03035 0.00763 -0.08724 0.03299 12 4ZZ 0.00527 -0.00059 -0.00531 0.00734 0.03543 13 4XY 0.00888 0.04672 -0.00095 0.03687 0.02956 14 4XZ 0.01506 -0.02596 0.01820 -0.01929 0.01304 15 4YZ -0.01036 0.03248 -0.00782 0.00739 0.03478 16 2 C 1S -0.00340 0.00284 0.00787 -0.01140 0.01069 17 2S 0.03661 -0.17101 0.23302 0.03568 -0.07544 18 2PX 0.02599 -0.21472 0.01103 -0.14645 -0.19451 19 2PY -0.24526 0.10109 -0.11776 0.04358 0.04551 20 2PZ 0.03560 -0.10840 -0.34659 -0.15226 -0.09648 21 3S 0.22742 0.39087 -0.88855 1.34066 0.38340 22 3PX -0.68729 0.81830 -0.41724 1.69576 1.10219 23 3PY 1.60979 -0.68889 0.34166 -1.10600 -0.57660 24 3PZ -0.74958 0.40217 0.28753 0.98714 0.24855 25 4XX 0.00466 -0.01871 0.04872 0.00603 0.01247 26 4YY 0.01845 -0.02007 0.01941 0.00850 -0.02781 27 4ZZ -0.01360 0.02214 -0.01890 0.01673 0.03659 28 4XY 0.00546 0.01626 -0.01936 -0.02115 -0.04841 29 4XZ -0.03934 -0.00763 -0.02871 0.00922 -0.04513 30 4YZ -0.06026 0.03126 -0.04588 -0.00624 0.06432 31 3 C 1S -0.00145 -0.00616 -0.00642 0.00968 0.00894 32 2S 0.16148 -0.01682 0.22659 0.21386 0.09917 33 2PX -0.13665 -0.09828 -0.11428 0.07519 -0.07967 34 2PY -0.14475 0.02540 0.08706 0.16066 0.03024 35 2PZ -0.27654 -0.10106 -0.34495 -0.19430 -0.12884 36 3S -0.47369 0.38015 0.29668 -1.59497 -0.20768 37 3PX 0.79104 0.21449 0.89853 -1.39694 0.19698 38 3PY 1.43591 -0.41498 0.49475 -1.11547 -0.44063 39 3PZ 1.21553 0.02011 0.88101 -0.38838 0.11516 40 4XX -0.03004 0.00646 0.04837 0.03749 0.01477 41 4YY -0.02290 0.00079 0.02218 0.02419 0.00311 42 4ZZ 0.07069 -0.01987 -0.00604 -0.04294 0.01153 43 4XY 0.00217 -0.00838 0.02268 -0.01115 0.06405 44 4XZ 0.04760 -0.03015 -0.01782 -0.02055 -0.02956 45 4YZ 0.02830 -0.02100 0.05731 0.01703 -0.06461 46 4 C 1S 0.01373 -0.01912 -0.01137 0.00245 0.01780 47 2S 0.27525 -0.52254 -0.23440 0.09762 0.40058 48 2PX -0.19175 -0.09688 -0.30288 0.09293 -0.01496 49 2PY 0.10802 -0.09758 0.03977 0.13739 -0.05547 50 2PZ -0.05722 -0.16319 -0.13148 0.19148 0.07885 51 3S -0.97973 1.89334 0.90579 -0.61208 -0.94059 52 3PX 1.40588 0.66169 2.21571 -2.05441 -0.35570 53 3PY -0.23664 0.16857 -0.17679 -0.93756 0.28637 54 3PZ 0.42415 0.65323 1.10360 -1.50425 -0.41755 55 4XX 0.03630 -0.03417 0.00667 0.00140 0.01443 56 4YY 0.06008 -0.04070 -0.05677 0.01431 0.01263 57 4ZZ -0.05041 0.01613 0.00248 -0.00479 0.02864 58 4XY -0.01788 -0.04767 -0.00687 0.01516 -0.01288 59 4XZ -0.03763 0.00363 0.00185 0.01687 0.03764 60 4YZ -0.03003 -0.00691 0.00202 0.01975 -0.02159 61 5 C 1S 0.01046 0.01343 0.00973 0.00097 0.00611 62 2S 0.16837 0.17462 -0.07736 0.42608 0.38534 63 2PX 0.00406 -0.25342 -0.11993 0.22683 -0.07464 64 2PY -0.01841 0.02199 0.13465 -0.28645 -0.05918 65 2PZ -0.06767 -0.16647 -0.11887 0.08473 0.06185 66 3S -1.04874 -0.43854 0.13357 -2.63167 -0.46359 67 3PX 0.08183 1.00299 1.19672 -1.54552 -0.21876 68 3PY -0.08897 -0.83630 -1.90174 3.37440 0.61911 69 3PZ 0.36988 0.57655 0.89642 -0.87670 -0.28001 70 4XX 0.00078 0.00939 -0.04668 0.03895 0.05431 71 4YY 0.00633 0.03601 0.04583 -0.03549 0.02484 72 4ZZ 0.01060 -0.01888 -0.00825 0.03964 -0.03058 73 4XY 0.04112 0.03635 0.03249 0.01502 -0.02310 74 4XZ 0.02630 0.03273 -0.01030 0.04043 0.01101 75 4YZ -0.00832 0.03968 0.01170 0.00655 -0.03419 76 6 C 1S 0.00324 0.01724 0.00721 0.01090 0.01156 77 2S 0.19149 0.29772 0.26969 -0.27614 0.29217 78 2PX -0.06794 -0.11495 0.10517 -0.24799 -0.08786 79 2PY -0.05285 0.04983 0.17170 -0.30249 -0.09599 80 2PZ 0.00122 -0.12998 -0.00289 -0.18337 0.04731 81 3S -0.21149 -1.54000 -1.68603 1.55611 -0.27141 82 3PX 0.28068 0.30835 -0.55699 1.85522 0.35703 83 3PY 0.33735 -0.19912 -1.55633 3.77483 0.65745 84 3PZ -0.05745 0.34675 -0.21936 1.35265 0.04397 85 4XX 0.00717 0.03304 0.01655 -0.06230 0.04381 86 4YY 0.02645 0.01432 -0.00429 0.06232 0.04186 87 4ZZ -0.00534 -0.00652 0.01931 -0.02259 -0.04789 88 4XY -0.01067 -0.05064 -0.02730 -0.03062 0.00917 89 4XZ -0.00032 0.05165 0.03115 -0.01542 -0.00622 90 4YZ 0.00658 -0.04290 -0.00415 -0.01705 0.02236 91 7 H 1S -0.27814 0.20425 -0.29982 0.07746 0.14138 92 2S 0.20238 -0.05906 0.68128 0.41945 0.04327 93 8 H 1S 0.13050 -0.06058 -0.24290 -0.29484 0.05214 94 2S 0.36006 0.19869 0.90189 0.41247 0.18452 95 9 H 1S 0.07253 0.09736 -0.03184 0.02173 -0.03876 96 2S -0.09261 -0.47172 -0.23518 0.20502 0.14386 97 10 H 1S -0.02775 0.13532 0.01581 0.00669 -0.03348 98 2S 0.06729 -0.35038 -0.00207 -0.35557 0.14852 99 11 O 1S -0.00052 0.00364 -0.00152 -0.00979 0.00056 100 2S -0.11294 0.08689 0.10647 -0.10823 0.05381 101 2PX -0.23172 -0.08536 0.00286 -0.01245 -0.01518 102 2PY -0.09380 0.07687 0.08599 -0.02894 0.00623 103 2PZ 0.22891 -0.11020 -0.11877 -0.06825 -0.01528 104 3S 0.38221 -0.55601 -0.22506 0.77604 -0.05158 105 3PX 0.06549 0.03272 -0.33542 0.20252 0.07810 106 3PY 0.18833 -0.07698 -0.12999 -0.05582 -0.01133 107 3PZ -0.29007 0.02848 -0.01617 0.27363 0.08943 108 4XX -0.02727 0.03206 0.03228 -0.04338 0.01332 109 4YY -0.03052 -0.00317 0.04096 -0.01741 0.02712 110 4ZZ -0.07426 0.07268 0.03488 -0.05628 -0.00345 111 4XY 0.01984 0.01639 0.00382 -0.01513 0.00851 112 4XZ 0.00134 -0.02515 -0.02520 0.01911 0.00208 113 4YZ 0.00337 0.02276 0.00884 -0.02565 -0.00006 114 12 O 1S 0.00345 0.00019 -0.00765 0.00645 0.00223 115 2S 0.16514 -0.08206 -0.06046 0.17745 0.07306 116 2PX -0.09252 -0.17420 -0.10721 0.05103 -0.14766 117 2PY -0.04923 0.06087 0.00287 -0.15877 0.06096 118 2PZ -0.06806 -0.00551 -0.01548 -0.10992 0.02630 119 3S -0.64595 0.15379 0.51072 -0.84937 -0.12767 120 3PX 0.16607 0.09500 0.08082 -0.42368 0.13140 121 3PY 0.01717 -0.10937 0.04340 0.17012 -0.13721 122 3PZ 0.04448 -0.05544 0.08804 -0.12775 -0.09235 123 4XX 0.04277 -0.02217 -0.02807 0.07106 0.01056 124 4YY 0.03200 -0.04165 -0.00554 0.04723 0.02782 125 4ZZ 0.07790 -0.01997 -0.04222 0.09000 0.00223 126 4XY 0.00422 -0.02645 -0.00065 -0.01145 -0.03380 127 4XZ -0.02402 -0.00299 0.00856 -0.03943 -0.00107 128 4YZ -0.00556 -0.02090 0.01956 -0.03324 -0.00947 129 13 C 1S -0.01208 -0.00056 -0.00047 0.00817 -0.02750 130 2S -0.12780 -0.46998 -0.18352 -0.22249 0.45537 131 2PX -0.08997 -0.00538 -0.24033 -0.11700 0.25432 132 2PY 0.04209 -0.01591 0.01651 0.01205 0.01707 133 2PZ 0.01502 -0.15561 -0.00807 -0.10176 0.50731 134 3S 0.67344 0.98525 0.51477 0.41762 -1.47524 135 3PX -0.07046 -0.01750 0.24482 0.09152 -1.01616 136 3PY -0.19195 0.12540 0.12585 -0.37194 0.05789 137 3PZ -0.14629 0.54966 0.10551 0.31832 -0.66255 138 4XX -0.01342 -0.00294 0.05850 0.03977 -0.05610 139 4YY 0.00630 -0.10237 0.00761 -0.02852 0.06582 140 4ZZ -0.01201 0.03536 -0.07842 -0.03360 0.02162 141 4XY 0.05226 -0.01303 -0.00561 0.01381 0.03008 142 4XZ 0.02370 0.03340 0.03811 0.01607 -0.00560 143 4YZ -0.00561 0.01131 -0.02151 0.00584 -0.00743 144 14 H 1S -0.04616 0.09076 0.25211 0.24533 -0.56107 145 2S -0.03874 -0.48988 -0.63263 -0.49733 1.63176 146 15 H 1S -0.19034 0.04127 -0.16913 0.03076 -0.46070 147 2S 0.11495 -0.53393 0.20411 -0.15450 0.56654 148 16 C 1S 0.01482 -0.00717 0.00385 -0.00384 0.00425 149 2S 0.00802 -0.48371 0.30311 0.21227 0.15899 150 2PX -0.14234 0.04581 -0.00114 -0.22163 -0.20629 151 2PY -0.17315 -0.20377 0.32317 0.21414 0.24057 152 2PZ -0.13623 0.05197 0.12057 -0.00934 0.06326 153 3S -0.67982 1.33534 -0.84123 -0.89526 -1.00197 154 3PX 0.39722 -0.24159 -0.03512 0.86722 0.90389 155 3PY 0.27211 0.30889 -0.33996 -0.46767 -0.52111 156 3PZ 0.31040 -0.28393 -0.41231 0.42548 -0.11866 157 4XX 0.00202 -0.04164 0.04833 -0.00764 -0.01326 158 4YY 0.03455 0.04673 -0.05212 -0.03040 0.01560 159 4ZZ -0.04537 -0.06427 0.05082 0.05617 0.01163 160 4XY 0.02598 0.00870 0.02573 0.01037 -0.03371 161 4XZ 0.01946 -0.03431 -0.01875 -0.01387 0.01214 162 4YZ -0.01003 0.01732 -0.02644 0.00476 0.00607 163 17 H 1S 0.11577 0.19992 -0.33351 -0.13378 0.03765 164 2S -0.23194 -0.66755 0.84084 0.54754 0.47390 165 18 C 1S -0.00087 -0.00453 -0.00883 0.00423 -0.00911 166 2S 0.35185 -0.63818 0.09666 -0.33022 -0.32629 167 2PX -0.02532 0.12019 0.06545 -0.03169 -0.15401 168 2PY -0.32895 -0.00817 0.04040 0.05381 -0.02878 169 2PZ 0.00243 0.15472 0.01664 -0.07592 0.01930 170 3S -1.19048 1.35196 -0.14446 1.11308 0.91843 171 3PX 0.75558 -0.65850 -0.05745 0.27888 0.29479 172 3PY 1.22610 -0.29471 -0.21043 0.29958 0.59458 173 3PZ 0.20743 -0.51318 -0.01796 0.42282 0.01004 174 4XX 0.03443 -0.06378 -0.00305 0.00925 -0.03247 175 4YY -0.04608 -0.02778 -0.01905 -0.01052 -0.03685 176 4ZZ 0.04788 0.00640 0.02351 -0.02614 0.03077 177 4XY -0.01977 -0.03916 0.01141 0.01133 0.04194 178 4XZ 0.08021 -0.00454 0.01798 -0.00989 -0.02670 179 4YZ -0.03025 -0.04079 -0.01343 -0.00486 0.00023 180 19 H 1S 0.19598 0.04530 0.11806 -0.03203 -0.17286 181 2S -0.09627 -0.74833 -0.01330 -0.07363 -0.12861 182 20 C 1S -0.00921 0.00160 0.00210 0.00186 0.00123 183 2S -0.42578 -0.33034 0.33797 0.03694 -0.04869 184 2PX 0.02863 -0.06960 -0.21027 0.19587 -0.11040 185 2PY 0.30112 0.15293 -0.34227 -0.07920 -0.16168 186 2PZ 0.03559 -0.04003 0.14749 0.08208 0.10532 187 3S 1.42888 0.36625 -1.30220 0.16568 -0.35995 188 3PX -0.29626 0.27983 0.54645 -0.65255 0.46590 189 3PY -0.93190 -0.04509 0.58657 0.03882 0.40326 190 3PZ -0.46923 0.12884 -0.11105 -0.45995 -0.21193 191 4XX -0.03188 -0.03203 0.03088 0.02230 0.01355 192 4YY -0.03487 0.07058 -0.05077 0.00918 0.00055 193 4ZZ 0.00855 -0.08093 0.06272 -0.01854 -0.01769 194 4XY -0.02784 -0.02269 -0.02043 -0.01697 0.00391 195 4XZ -0.01106 -0.03156 -0.01975 -0.00364 -0.01956 196 4YZ 0.01403 -0.04270 0.04184 -0.00037 0.02945 197 21 H 1S 0.04675 0.24598 -0.28928 -0.07878 0.02997 198 2S -0.70133 -0.49777 0.95860 0.17009 0.33016 199 22 C 1S 0.01291 -0.00816 -0.00154 -0.01074 -0.01397 200 2S -0.49726 -0.29740 -0.16266 0.21505 -0.32077 201 2PX 0.24684 -0.03385 -0.03078 0.07373 -0.10416 202 2PY -0.18979 0.22204 -0.10594 0.04971 0.02824 203 2PZ 0.19963 0.02614 -0.07191 0.08821 0.02730 204 3S 1.54980 0.23697 0.48628 -0.73381 0.89505 205 3PX -1.02318 0.27435 0.22222 -0.28057 0.10737 206 3PY 1.19502 -0.82374 -0.02568 0.11804 -0.24049 207 3PZ -0.70141 0.09019 0.39669 -0.44546 -0.11370 208 4XX -0.03934 -0.02713 0.00256 -0.01140 -0.06969 209 4YY 0.03947 -0.04548 -0.01458 -0.00503 -0.02473 210 4ZZ -0.04817 0.02821 -0.00726 0.02552 0.04634 211 4XY 0.02002 0.04479 -0.02031 0.00510 -0.03968 212 4XZ -0.00655 0.02382 -0.00180 0.00858 -0.01551 213 4YZ 0.02458 0.05565 0.00655 0.02607 0.02466 214 23 H 1S 0.10228 0.07438 0.01975 0.06271 -0.12568 215 2S -0.57939 -0.43602 0.08187 -0.09275 -0.13789 116 117 118 119 120 V V V V V Eigenvalues -- 1.00228 1.02208 1.03318 1.04649 1.05297 1 1 C 1S 0.00595 -0.01740 0.02351 0.00903 0.00482 2 2S 0.07377 -0.61870 0.36389 0.30236 -0.03529 3 2PX -0.02937 0.13452 -0.08075 0.19432 0.08786 4 2PY -0.12447 -0.23869 -0.13796 0.15322 -0.08151 5 2PZ -0.05062 0.00256 0.10182 -0.01384 -0.16541 6 3S -0.79196 1.29302 -1.37155 -1.21170 -0.22801 7 3PX 0.10610 -0.92102 0.30771 -1.52635 -0.52907 8 3PY 0.52193 0.07615 1.01590 -0.73216 0.56046 9 3PZ 0.27067 -0.50949 -0.19463 -0.43730 0.68416 10 4XX -0.04113 -0.04858 -0.03726 0.02703 -0.06237 11 4YY 0.04429 -0.02842 0.08653 -0.00271 0.02511 12 4ZZ -0.01167 -0.00506 -0.00877 -0.00121 0.02778 13 4XY 0.02214 -0.00504 -0.00794 0.02401 -0.08313 14 4XZ -0.02212 -0.09622 -0.00541 0.02659 0.00024 15 4YZ 0.02257 -0.00008 0.01651 0.00309 -0.04468 16 2 C 1S -0.00837 0.00503 0.00471 -0.00462 0.00860 17 2S -0.73806 -0.02798 -0.04529 -0.14934 0.00522 18 2PX 0.01917 0.03427 -0.17825 0.05105 -0.13992 19 2PY 0.06240 -0.13003 0.13457 0.07393 -0.08864 20 2PZ -0.01808 -0.05241 -0.05715 0.09005 0.10216 21 3S 1.35307 -0.51912 -0.15278 0.93327 -0.46750 22 3PX 0.36939 -0.29140 0.43815 -0.18983 0.09560 23 3PY -0.39277 0.97924 -1.15229 1.09669 -0.37829 24 3PZ 0.18504 0.12159 -0.02712 -0.30386 -0.85677 25 4XX -0.04245 -0.06970 0.02527 -0.04300 0.02198 26 4YY -0.07823 0.00582 0.00927 0.01643 -0.00478 27 4ZZ 0.02756 0.04852 -0.03723 0.01719 -0.01251 28 4XY 0.02321 0.05218 -0.00093 -0.01851 0.00166 29 4XZ -0.01414 -0.00487 -0.04053 0.01770 -0.00487 30 4YZ -0.01044 0.01492 -0.00778 0.02131 0.01676 31 3 C 1S -0.01135 0.00583 -0.00165 0.00862 -0.01387 32 2S -0.32898 0.57321 0.11994 0.04637 -0.03156 33 2PX 0.10860 0.12907 0.00218 -0.13194 0.03904 34 2PY -0.05629 0.00053 -0.12093 -0.05984 -0.09736 35 2PZ 0.13048 0.04248 -0.01485 -0.12580 -0.04578 36 3S 0.60085 -0.81823 0.29791 -0.99124 0.62632 37 3PX -0.54898 -0.13501 -0.24729 0.04762 0.00873 38 3PY 0.14736 0.35398 -0.36358 1.28295 -0.31055 39 3PZ -0.57832 0.06029 -0.08785 0.29006 0.71410 40 4XX 0.03296 0.08836 0.01391 0.03473 -0.05048 41 4YY -0.04989 0.03714 0.04124 -0.00677 0.00817 42 4ZZ -0.03104 -0.04111 -0.03084 -0.03299 0.03703 43 4XY 0.01913 0.03698 0.03692 -0.00903 -0.00292 44 4XZ 0.00194 0.02299 0.00632 -0.01760 0.02454 45 4YZ 0.00908 0.01575 -0.00347 0.00147 0.02381 46 4 C 1S 0.00773 -0.00338 0.02429 0.02104 -0.00113 47 2S 0.25274 0.14260 0.53955 0.22779 0.15051 48 2PX -0.00818 -0.09853 0.10917 -0.13183 -0.00834 49 2PY -0.08689 -0.25852 -0.09896 0.13092 -0.06000 50 2PZ 0.01955 0.01019 0.07626 0.14899 0.10064 51 3S -0.58253 0.73323 -2.00393 -0.71733 -0.46170 52 3PX -0.34655 1.05731 -1.10786 0.63969 0.09703 53 3PY -0.38549 0.80784 0.12655 -1.08715 0.45058 54 3PZ 0.00601 0.31290 -0.71369 -0.44189 -0.52471 55 4XX 0.01028 0.07275 0.03288 -0.00995 0.06310 56 4YY 0.02300 -0.03128 0.03501 0.07107 -0.01871 57 4ZZ 0.00051 0.00676 -0.01317 -0.02568 -0.03158 58 4XY 0.01316 0.01905 0.01542 0.02120 -0.07182 59 4XZ 0.06087 0.06398 0.03594 -0.01359 -0.00985 60 4YZ 0.01637 0.02165 0.01089 -0.01464 -0.04004 61 5 C 1S -0.00888 -0.00113 -0.02390 -0.00758 0.01093 62 2S -0.05782 0.11882 -0.40050 -0.35987 0.46081 63 2PX -0.15297 -0.08042 -0.01625 0.02358 -0.00758 64 2PY -0.20502 -0.00044 -0.23539 0.01383 -0.09905 65 2PZ -0.07938 -0.01509 -0.05602 0.01887 -0.08779 66 3S 0.63360 0.10147 2.12278 0.51813 -0.71977 67 3PX 0.42993 0.70472 -0.44374 0.25201 -0.26185 68 3PY 0.73030 -1.38096 1.13630 0.39914 0.16733 69 3PZ 0.18854 0.52185 -0.23118 0.45504 0.32796 70 4XX 0.00679 -0.00899 -0.03867 -0.07626 0.03112 71 4YY 0.00532 0.00168 -0.03780 -0.01862 0.00911 72 4ZZ -0.03310 0.02892 0.02918 0.02888 0.04843 73 4XY -0.03339 -0.00985 -0.05427 -0.02030 -0.01076 74 4XZ -0.00476 0.02336 0.00443 -0.03171 0.07277 75 4YZ -0.01432 -0.01003 -0.02072 -0.00476 -0.00135 76 6 C 1S 0.00155 0.01018 -0.01037 -0.01409 -0.02158 77 2S -0.08145 0.08732 -0.43351 -0.06246 -0.71616 78 2PX -0.07110 0.22316 0.05610 -0.07107 0.06202 79 2PY 0.02342 -0.19049 0.02852 0.18074 -0.06055 80 2PZ -0.08052 0.11456 0.01185 -0.07362 0.08043 81 3S 0.41644 -1.28717 0.95183 1.62528 1.43718 82 3PX 0.20380 -1.07655 0.16494 -0.36605 0.15491 83 3PY -0.29829 -0.42777 -0.50394 -0.80183 -0.12681 84 3PZ 0.15873 -0.73080 0.25091 -0.46489 -0.41489 85 4XX 0.00378 0.00662 -0.06826 0.01525 -0.02010 86 4YY 0.01964 -0.01172 -0.02900 -0.00823 -0.03429 87 4ZZ -0.03614 0.01735 0.03275 0.00093 -0.05828 88 4XY 0.00156 -0.05190 0.03377 0.03666 0.01388 89 4XZ -0.00839 -0.01156 -0.02778 0.02039 -0.10134 90 4YZ -0.00347 -0.03142 -0.00836 0.03706 -0.01852 91 7 H 1S 0.11895 0.19919 -0.16337 0.17855 -0.11511 92 2S -0.37701 0.07215 -0.02743 -0.33089 -0.34565 93 8 H 1S -0.13911 -0.12427 -0.04051 -0.17047 0.14097 94 2S -0.43323 0.37662 0.01345 0.20231 0.16015 95 9 H 1S -0.13029 0.00046 -0.10479 -0.19205 0.12026 96 2S -0.48212 -0.00859 -0.35841 -0.26357 0.02809 97 10 H 1S -0.04771 0.19674 -0.17566 -0.01213 -0.19798 98 2S -0.29979 0.61345 -0.28862 -0.18397 -0.10164 99 11 O 1S -0.01244 0.00768 -0.01015 -0.01220 0.00352 100 2S -0.16578 0.01835 -0.13150 -0.02210 -0.03711 101 2PX -0.03448 0.19674 0.05517 0.24106 -0.27634 102 2PY -0.00370 0.16945 -0.06054 -0.32121 0.17505 103 2PZ 0.23133 -0.23650 0.06189 -0.42144 -0.18934 104 3S 0.69807 -0.56284 0.62472 0.69987 -0.10394 105 3PX 0.06841 -0.39537 0.06005 -0.43115 0.37609 106 3PY -0.14951 -0.18897 -0.06838 0.38155 -0.22993 107 3PZ -0.29433 0.23559 0.02328 0.65826 0.36159 108 4XX -0.03845 0.02257 -0.03960 -0.03011 0.02209 109 4YY -0.06210 -0.01626 -0.03249 0.00849 -0.00655 110 4ZZ -0.07063 0.05561 -0.07330 -0.07772 -0.01020 111 4XY -0.00006 -0.02181 -0.01437 -0.00650 0.03408 112 4XZ 0.03704 -0.01457 0.04787 0.04169 -0.01921 113 4YZ -0.02087 0.00900 -0.02190 0.00775 0.02647 114 12 O 1S -0.00859 0.01292 -0.01430 -0.00189 -0.00728 115 2S -0.09533 0.19173 -0.06475 -0.09404 -0.01483 116 2PX -0.28055 -0.02767 0.07574 -0.17652 0.15049 117 2PY 0.10558 0.02469 0.35131 -0.13108 0.14479 118 2PZ 0.22205 -0.02561 -0.32971 0.29987 0.50607 119 3S 0.58567 -0.64628 0.87018 0.14808 0.42930 120 3PX 0.34033 0.17362 -0.16440 0.46552 -0.16097 121 3PY -0.09019 -0.20922 -0.38907 0.28008 -0.12706 122 3PZ -0.28231 0.09252 0.48857 -0.33313 -0.79048 123 4XX -0.03163 0.04241 -0.05169 -0.01041 -0.03880 124 4YY -0.02533 0.07378 -0.00409 -0.03245 0.00285 125 4ZZ -0.07146 0.07672 -0.09085 -0.02433 -0.01870 126 4XY -0.03154 0.00325 -0.01374 -0.00899 0.02904 127 4XZ 0.01651 -0.04343 0.05271 0.01423 0.02680 128 4YZ 0.00397 -0.01382 0.00477 0.01597 0.04791 129 13 C 1S -0.02582 0.01576 0.01957 0.00680 0.00297 130 2S -0.54641 0.35565 -0.03341 -0.08148 -0.11732 131 2PX -0.06425 0.06715 -0.25242 -0.13373 0.01183 132 2PY -0.06760 -0.07255 -0.03547 0.03578 0.00767 133 2PZ -0.10215 -0.00277 -0.04676 -0.02221 -0.09355 134 3S 1.91396 -1.06823 -0.60359 -0.09052 0.31189 135 3PX 0.42531 -0.25936 0.40840 0.27088 0.00499 136 3PY 0.03475 0.27738 0.27914 -0.36370 0.11886 137 3PZ -0.09052 0.05340 0.17753 0.13327 0.24849 138 4XX -0.01198 0.00714 0.06820 0.01499 0.00957 139 4YY 0.00210 0.01621 -0.03632 -0.02024 -0.02875 140 4ZZ -0.06780 0.02248 -0.02573 0.00141 0.00923 141 4XY -0.00865 -0.00131 0.00615 -0.00700 0.01912 142 4XZ -0.06393 0.01298 0.02555 0.00601 0.03218 143 4YZ 0.00024 0.02699 -0.00157 0.02618 -0.00660 144 14 H 1S -0.13924 0.11356 0.33719 0.08435 0.10218 145 2S -0.40873 0.31880 -0.65284 -0.31895 -0.30837 146 15 H 1S 0.07370 0.01067 0.10109 0.04462 0.04602 147 2S -0.30939 0.06359 0.15313 0.04987 -0.18870 148 16 C 1S 0.00851 0.01317 0.00844 0.00811 0.00950 149 2S 0.03116 0.31262 0.20071 -0.09252 0.22009 150 2PX -0.04409 0.04624 -0.17427 -0.13044 -0.09492 151 2PY 0.13105 0.01264 0.01065 -0.08593 0.00454 152 2PZ 0.05351 -0.06529 -0.07599 -0.13700 0.02897 153 3S -0.83021 -1.04572 -0.75055 -0.48023 -0.87729 154 3PX -0.07743 0.60049 0.64465 0.79397 0.24405 155 3PY 0.16335 -0.32469 -0.39803 0.16585 0.37171 156 3PZ -0.17531 0.38988 0.45923 0.84401 0.05917 157 4XX -0.02395 -0.05928 -0.03389 -0.04322 0.03881 158 4YY -0.03232 0.08145 0.04135 0.02863 -0.00631 159 4ZZ 0.04964 0.03426 0.00983 -0.00192 -0.01850 160 4XY -0.00453 0.00843 0.01781 0.02129 0.02879 161 4XZ -0.00039 -0.00572 0.01328 -0.03102 0.01221 162 4YZ 0.03639 0.06223 0.03820 0.03076 -0.03918 163 17 H 1S -0.10652 0.27138 0.17304 0.14944 -0.18239 164 2S 0.19489 -0.07042 0.07462 -0.38114 0.13132 165 18 C 1S 0.01230 0.00616 -0.00927 -0.01044 -0.00191 166 2S 0.19128 0.28751 -0.22632 -0.17132 -0.06012 167 2PX -0.07089 -0.01454 -0.00961 -0.01224 0.01395 168 2PY 0.14660 -0.15013 -0.14488 -0.12518 -0.05360 169 2PZ -0.17222 -0.07209 0.06506 -0.04073 0.01149 170 3S -1.00141 -0.61795 0.80398 0.94322 0.58689 171 3PX 0.47022 0.76959 0.15545 0.84567 0.14004 172 3PY -0.26213 1.11423 0.91724 0.54772 0.04263 173 3PZ 0.67173 0.68220 -0.04737 0.54849 0.09841 174 4XX 0.05172 0.05366 0.02815 0.00700 -0.00482 175 4YY -0.00496 0.00974 -0.02645 -0.02646 -0.01209 176 4ZZ -0.00384 -0.02951 -0.03260 0.00225 0.02181 177 4XY -0.02833 -0.03149 0.01717 -0.02037 0.01352 178 4XZ 0.00067 0.01689 -0.01782 0.01629 0.02690 179 4YZ -0.03025 -0.00814 0.02029 0.00319 0.00891 180 19 H 1S 0.14963 0.09310 -0.10582 0.11558 0.01599 181 2S 0.53578 0.14406 -0.32258 0.02101 -0.06124 182 20 C 1S -0.00160 -0.02044 -0.00123 -0.00170 -0.01066 183 2S -0.45458 -0.35829 -0.12682 0.04388 0.08296 184 2PX 0.03795 0.14099 -0.19299 -0.05517 0.08099 185 2PY -0.02459 0.13536 0.05966 0.02136 -0.08585 186 2PZ 0.14681 -0.00833 -0.11469 0.03266 -0.02701 187 3S 1.16427 2.18520 0.09254 0.23120 -0.05496 188 3PX -0.98789 -0.74589 0.77037 -0.18172 0.03080 189 3PY -0.65034 -0.17778 0.21498 0.13265 0.69218 190 3PZ -0.62470 -0.16415 0.67518 -0.27600 -0.09527 191 4XX 0.05900 0.04032 -0.02037 0.01472 -0.01920 192 4YY -0.10416 -0.03548 -0.00680 0.01306 0.02519 193 4ZZ 0.00103 -0.04684 0.00716 -0.02030 -0.00149 194 4XY 0.00369 0.02742 -0.02621 0.01439 -0.01102 195 4XZ -0.01700 0.01150 -0.01790 0.01509 -0.01881 196 4YZ 0.03532 0.04812 -0.00110 -0.00023 -0.00418 197 21 H 1S -0.34118 -0.13321 0.07742 0.01754 0.11213 198 2S -0.02206 -0.27846 -0.14599 0.08936 0.33895 199 22 C 1S 0.00789 0.00288 -0.01774 -0.00564 -0.00899 200 2S 0.41445 0.08909 -0.43963 -0.23562 -0.26098 201 2PX 0.03751 0.10709 0.05170 0.01210 -0.04787 202 2PY -0.20578 -0.08589 0.11119 -0.00081 0.00299 203 2PZ 0.00783 0.17879 0.03347 0.09375 0.01019 204 3S -1.59112 0.02314 1.93056 0.43165 0.29644 205 3PX -0.39047 -1.06384 0.11579 -0.61834 0.00662 206 3PY 1.26561 0.81769 -0.29845 -0.01222 -0.28636 207 3PZ -0.43709 -1.16241 0.04197 -0.55598 -0.05411 208 4XX 0.00887 -0.04312 -0.01641 -0.01457 -0.02641 209 4YY 0.02002 0.04667 -0.02695 -0.01079 -0.01790 210 4ZZ 0.02867 0.00191 -0.01678 -0.00435 0.00372 211 4XY 0.01599 -0.01989 -0.02489 -0.02166 -0.00727 212 4XZ 0.00644 -0.01738 -0.01030 -0.02617 -0.02361 213 4YZ 0.02587 -0.03153 -0.01887 -0.02718 0.00347 214 23 H 1S 0.15545 -0.16762 -0.06973 -0.18037 -0.06431 215 2S 0.42007 -0.23626 -0.34376 -0.31507 -0.13188 121 122 123 124 125 V V V V V Eigenvalues -- 1.05899 1.09457 1.11287 1.14282 1.16694 1 1 C 1S -0.00894 0.00062 -0.00160 -0.00819 0.01082 2 2S -0.14872 -0.04819 -0.02820 -0.29043 0.34182 3 2PX 0.08499 0.05417 -0.26116 0.11484 0.15697 4 2PY -0.02794 -0.05771 -0.01962 -0.11410 0.07259 5 2PZ -0.10066 0.12821 -0.11728 -0.00630 0.19512 6 3S 0.18148 -1.07946 0.31778 0.65625 -0.94667 7 3PX -0.14120 -1.19019 1.72377 -1.53045 -1.68761 8 3PY -0.17122 -0.67648 0.29370 -0.37756 -0.82322 9 3PZ 0.35058 -1.51466 0.95201 -0.88648 -1.49061 10 4XX -0.03516 0.04898 0.00405 -0.00095 0.11598 11 4YY -0.00941 -0.05139 -0.00607 -0.01136 -0.00449 12 4ZZ 0.02321 -0.03138 0.00192 -0.00701 -0.07610 13 4XY 0.01337 -0.04221 -0.08389 -0.00975 -0.00026 14 4XZ -0.01355 -0.06433 0.00090 -0.06157 -0.03786 15 4YZ -0.01228 0.02132 -0.04628 -0.01023 0.05359 16 2 C 1S -0.00085 -0.00684 0.00204 0.00416 0.00835 17 2S 0.25499 -0.09768 -0.02029 0.05345 0.14467 18 2PX -0.12619 0.04707 -0.08366 0.12869 -0.12706 19 2PY 0.05240 -0.08503 -0.04534 -0.21100 -0.21160 20 2PZ 0.07554 -0.08785 -0.04413 -0.09542 -0.05862 21 3S -0.11275 1.10840 0.72544 -1.08333 -2.08047 22 3PX 0.27514 -0.53071 0.43986 -0.93948 0.05488 23 3PY 0.01617 2.02095 -0.44360 1.38690 0.90380 24 3PZ 0.00249 0.96601 0.13206 0.03408 0.40968 25 4XX -0.00486 -0.07985 0.03472 -0.01523 -0.11393 26 4YY 0.03369 0.02788 -0.04791 -0.03015 -0.07520 27 4ZZ 0.00882 0.05367 0.02187 0.04178 0.18536 28 4XY 0.02335 0.00614 -0.03095 0.02263 -0.04334 29 4XZ 0.02210 0.05972 0.00983 0.00075 0.09592 30 4YZ 0.02515 0.03126 0.00131 -0.01680 0.04082 31 3 C 1S 0.01140 0.01139 -0.00060 -0.00120 0.00534 32 2S 0.23400 0.05971 -0.03872 -0.08894 -0.12989 33 2PX -0.13464 -0.13717 -0.06074 -0.21962 -0.04755 34 2PY 0.00687 -0.13408 0.07401 -0.01473 0.36927 35 2PZ 0.11401 0.06231 -0.04329 -0.03694 -0.03954 36 3S -0.33508 -1.28325 1.00211 0.11508 -0.57707 37 3PX 0.22276 0.56503 0.39536 1.05196 0.17765 38 3PY 0.26920 2.18629 0.01473 0.39644 -1.98071 39 3PZ -0.51760 -1.03506 0.20256 0.36121 0.31173 40 4XX 0.05006 0.10341 0.02486 -0.06578 -0.07375 41 4YY 0.02679 -0.01908 -0.04100 -0.03365 -0.06529 42 4ZZ -0.02128 -0.09115 0.02660 0.10331 0.15196 43 4XY -0.02088 -0.00219 0.03978 0.04408 0.04131 44 4XZ -0.00007 -0.05287 0.01663 0.02300 0.03616 45 4YZ -0.01910 -0.00014 -0.00672 0.01180 -0.02137 46 4 C 1S -0.00506 0.00818 0.00040 0.02053 0.00713 47 2S -0.07618 0.17484 -0.03308 0.58507 0.25429 48 2PX 0.06106 -0.08801 -0.25336 -0.02746 0.13682 49 2PY 0.02506 -0.04943 -0.00178 -0.14969 -0.05143 50 2PZ -0.17015 -0.08496 -0.10306 0.08764 0.07366 51 3S 0.11145 0.63997 0.37404 -1.58360 -0.89520 52 3PX -0.09775 1.14819 1.64938 0.45198 -1.64861 53 3PY -0.14684 -1.12707 -0.06477 0.31314 1.34064 54 3PZ 0.75771 1.31618 0.79334 -0.05008 -1.04228 55 4XX -0.06545 -0.04524 0.01194 0.10388 0.06129 56 4YY 0.00467 0.05487 -0.00002 0.01733 -0.01429 57 4ZZ 0.04639 0.03218 -0.00478 -0.06809 -0.02416 58 4XY 0.04421 -0.05557 0.08595 -0.00842 0.01131 59 4XZ 0.00991 0.09436 -0.00116 0.00800 -0.03233 60 4YZ 0.05100 0.01983 0.04680 -0.01752 -0.01628 61 5 C 1S -0.01152 0.00750 0.00836 -0.01586 -0.01854 62 2S -0.33057 0.02876 0.28859 -0.31249 -0.20045 63 2PX 0.07996 -0.11831 -0.07630 -0.10234 -0.03140 64 2PY 0.02432 0.06851 -0.09878 -0.00114 -0.00067 65 2PZ 0.02931 -0.05849 -0.02475 -0.09437 -0.06099 66 3S 0.37922 -0.15443 -1.41903 1.56900 1.98645 67 3PX 0.11831 1.96575 0.39517 0.87260 -0.77154 68 3PY -0.13217 -1.04815 -0.19406 -0.11184 0.55680 69 3PZ -0.11246 1.03545 0.30128 0.73088 -0.53712 70 4XX 0.02051 -0.00514 -0.04454 -0.06248 -0.00094 71 4YY -0.02704 0.03378 0.04986 -0.00937 -0.03022 72 4ZZ -0.03601 -0.04115 0.00352 0.04561 0.03436 73 4XY -0.02044 -0.04105 0.02063 -0.03341 0.00669 74 4XZ -0.07283 -0.02659 -0.01477 -0.00273 -0.00591 75 4YZ 0.04858 -0.01566 0.02563 -0.06948 -0.07468 76 6 C 1S 0.00325 -0.00669 0.00713 -0.00078 -0.02229 77 2S 0.09845 0.06867 0.21514 0.06209 -0.37753 78 2PX 0.09264 0.01418 -0.07747 0.09256 -0.04953 79 2PY 0.00211 0.16672 0.07500 0.01906 -0.04247 80 2PZ 0.00057 0.01882 -0.01582 0.03220 -0.09149 81 3S -0.50960 0.41355 -1.29688 0.11179 2.33319 82 3PX -0.25267 -1.64063 0.52519 -1.24273 -0.29168 83 3PY 0.07150 -1.58419 0.30168 -0.76392 -0.78299 84 3PZ -0.08583 -0.88795 0.35422 -0.90524 -0.05903 85 4XX 0.04778 -0.00522 -0.04506 0.01611 -0.05175 86 4YY -0.01089 -0.00267 0.04860 -0.01489 -0.02849 87 4ZZ -0.00686 0.01446 -0.00676 0.01658 0.06205 88 4XY 0.01046 -0.01306 -0.01963 -0.04234 0.01124 89 4XZ -0.01069 0.02605 -0.02669 0.00330 -0.00809 90 4YZ -0.04906 -0.00248 -0.02779 0.01153 0.09666 91 7 H 1S 0.10345 0.35006 0.02380 0.00380 0.33380 92 2S -0.02346 0.24011 -0.00244 0.34879 0.20761 93 8 H 1S -0.00132 -0.36049 0.03970 0.19197 0.26134 94 2S -0.16658 -0.26906 0.05101 -0.08061 0.24545 95 9 H 1S -0.10885 -0.28691 -0.03665 -0.35454 0.00342 96 2S 0.02662 -0.48660 0.01289 -0.50233 0.06394 97 10 H 1S 0.06623 0.17923 -0.07022 0.23611 -0.17509 98 2S 0.19306 0.23396 -0.02318 0.40504 -0.23714 99 11 O 1S 0.00052 -0.01558 0.00160 -0.00728 0.01466 100 2S 0.02339 -0.04367 0.04298 -0.08694 0.03948 101 2PX 0.00988 -0.40942 0.50316 0.07222 0.06721 102 2PY 0.03200 -0.10838 -0.06316 -0.02211 0.15286 103 2PZ 0.51598 0.06784 0.19779 -0.00107 0.02928 104 3S 0.02941 0.65691 -0.15015 0.36507 -0.63052 105 3PX -0.01203 0.46269 -1.02635 -0.15022 0.15644 106 3PY -0.05008 0.02361 0.13467 -0.07970 -0.09440 107 3PZ -0.83037 -0.25845 -0.43969 0.04127 0.08163 108 4XX -0.01569 -0.02850 -0.00476 -0.00161 0.03052 109 4YY 0.00844 -0.03536 0.01207 -0.01615 0.02602 110 4ZZ 0.02971 -0.04460 0.02152 -0.07626 0.03211 111 4XY -0.02086 0.06853 -0.07795 -0.00671 -0.01894 112 4XZ 0.00309 0.03227 -0.00264 0.02638 -0.03169 113 4YZ -0.04148 -0.01605 -0.03746 -0.01008 -0.00100 114 12 O 1S 0.00537 0.00539 0.00007 0.01329 0.00679 115 2S 0.02889 -0.01421 0.04225 0.10829 -0.01266 116 2PX -0.19939 0.41850 0.47340 -0.01245 0.01880 117 2PY -0.14317 -0.02692 0.09521 -0.09146 -0.09199 118 2PZ 0.30569 -0.04528 0.22555 0.02070 -0.11017 119 3S -0.19429 -0.16238 -0.05609 -0.56372 -0.21052 120 3PX 0.29988 -0.46649 -0.97702 0.23680 0.25999 121 3PY 0.15007 0.02534 -0.17235 -0.01758 0.09243 122 3PZ -0.46138 0.27605 -0.48906 0.06290 0.40753 123 4XX 0.00610 0.00698 -0.01399 0.03735 0.02990 124 4YY 0.00935 0.02571 0.01953 0.04154 0.01311 125 4ZZ 0.03785 -0.00602 0.01824 0.05467 -0.02367 126 4XY -0.01125 0.05945 0.06910 0.00769 0.00695 127 4XZ -0.01857 -0.00908 0.00116 -0.03992 -0.00420 128 4YZ 0.00921 -0.01033 0.03760 -0.00588 -0.02477 129 13 C 1S 0.01930 -0.00491 -0.01737 -0.00842 -0.04016 130 2S 0.14992 -0.07590 -0.28637 -0.18370 -0.73730 131 2PX 0.10154 -0.03377 -0.03327 0.01574 0.00435 132 2PY 0.00685 0.03408 0.01012 -0.05422 0.00585 133 2PZ -0.13698 0.06264 0.06589 -0.07855 -0.15912 134 3S -0.67062 0.21743 0.81462 0.73690 3.34579 135 3PX -0.20033 0.02966 -0.09062 -0.38600 -0.55298 136 3PY 0.01755 -0.65101 -0.01073 -0.24601 0.35434 137 3PZ 0.55736 -0.17015 -0.24222 0.18643 -0.09410 138 4XX 0.04142 -0.01281 -0.01946 0.00542 -0.07329 139 4YY -0.04383 0.02217 -0.00057 -0.02962 -0.01484 140 4ZZ 0.02343 -0.01770 -0.02214 0.00833 0.01600 141 4XY 0.00687 -0.04377 0.00518 0.10794 -0.01351 142 4XZ 0.09323 -0.00751 -0.01446 0.02503 0.09332 143 4YZ 0.01017 0.03561 -0.00160 -0.02918 0.00701 144 14 H 1S 0.29650 -0.09469 -0.09949 0.10198 0.01167 145 2S -0.39310 0.07948 0.08444 -0.12110 -0.43728 146 15 H 1S 0.12438 0.00402 -0.11807 -0.13510 -0.31779 147 2S -0.18175 0.09877 -0.01319 -0.21667 -0.47992 148 16 C 1S 0.00806 -0.00628 -0.00368 -0.00404 0.01292 149 2S 0.41676 -0.14758 -0.16666 0.09000 0.23911 150 2PX 0.01040 -0.11431 0.01857 -0.17596 0.14433 151 2PY 0.14242 0.07389 -0.06304 -0.17154 0.00991 152 2PZ -0.02753 -0.04816 -0.00797 -0.14321 0.09406 153 3S -0.95761 -0.19509 0.19480 0.63347 -1.39954 154 3PX 0.62060 0.89751 0.00377 0.35434 0.05558 155 3PY -1.01764 -0.60270 0.46702 0.44213 1.01066 156 3PZ 0.28100 0.41701 -0.14385 0.17778 -1.06012 157 4XX 0.00262 -0.03407 -0.02725 0.06471 0.04630 158 4YY 0.05231 -0.04231 -0.00010 -0.01158 0.01853 159 4ZZ 0.01683 0.06760 -0.00867 -0.04346 -0.05542 160 4XY 0.03435 0.03712 -0.02740 -0.07076 0.01097 161 4XZ -0.03441 -0.05897 0.01097 0.06591 -0.02192 162 4YZ -0.00205 0.01458 0.02440 -0.02407 -0.05238 163 17 H 1S 0.13479 0.01409 0.06280 -0.10719 -0.08846 164 2S 0.63795 0.36530 -0.38986 -0.25852 -0.10017 165 18 C 1S -0.01619 -0.01533 -0.00137 -0.01448 0.00130 166 2S -0.29128 -0.31572 0.02048 -0.46780 -0.06840 167 2PX -0.06824 -0.04530 0.02417 0.09955 0.01000 168 2PY -0.11426 -0.00791 -0.00208 0.03426 -0.01884 169 2PZ 0.02469 -0.10636 0.01747 0.15547 0.01459 170 3S 0.87262 1.10051 -0.07628 1.70782 0.14914 171 3PX 0.35687 0.75107 0.04533 -1.08033 0.62920 172 3PY 0.90696 0.16436 -0.11366 -0.00979 -0.44063 173 3PZ 0.06961 0.65459 0.00040 -1.22408 0.65813 174 4XX -0.02501 -0.01496 -0.01176 -0.05715 -0.06218 175 4YY -0.03241 -0.03308 -0.00750 0.01241 -0.01080 176 4ZZ 0.01190 0.00387 0.02400 -0.01201 0.08813 177 4XY 0.01203 -0.00897 0.01680 0.08232 0.01134 178 4XZ -0.01889 -0.01123 0.01143 -0.01695 0.04902 179 4YZ 0.01942 -0.01449 -0.03813 0.05799 -0.06595 180 19 H 1S -0.11366 0.10545 0.04237 -0.49731 0.33257 181 2S -0.22179 0.14327 0.01046 -0.75183 0.23956 182 20 C 1S -0.00213 0.02271 -0.00230 0.00956 0.00584 183 2S 0.38812 0.35961 -0.13248 0.03071 0.30611 184 2PX 0.01833 -0.00864 -0.02657 0.17974 -0.00574 185 2PY -0.08093 0.04402 0.03879 -0.11580 0.11221 186 2PZ -0.01692 0.03023 -0.00740 0.11518 -0.11978 187 3S -0.70909 -0.82582 0.07822 -0.99677 -0.69461 188 3PX 0.38981 -0.42115 0.03242 -0.06732 0.19885 189 3PY 0.52654 -0.63175 -0.21318 0.02460 -0.99373 190 3PZ 0.17298 -0.23947 -0.12509 -0.39822 -0.08838 191 4XX 0.01803 0.02686 -0.02063 -0.01534 0.05242 192 4YY 0.04159 0.03660 -0.00577 0.02707 0.02321 193 4ZZ -0.02054 -0.02458 0.00074 -0.01387 -0.06581 194 4XY -0.03384 0.04602 0.00706 -0.08473 -0.01121 195 4XZ -0.00061 0.05523 0.00340 -0.06336 0.05020 196 4YZ 0.03465 -0.02178 -0.01055 0.01737 0.05509 197 21 H 1S -0.04750 0.00094 0.07510 0.06858 -0.14835 198 2S 0.45570 -0.13144 -0.18568 0.17316 -0.28445 199 22 C 1S -0.01814 0.00396 -0.00163 0.01445 -0.00189 200 2S -0.42877 0.07581 -0.07025 0.43151 -0.25329 201 2PX -0.00866 0.01049 0.00834 -0.02529 0.05548 202 2PY 0.08921 0.00411 -0.03105 0.06531 -0.02673 203 2PZ 0.05474 0.07817 0.00481 -0.08402 0.09536 204 3S 1.61980 -0.28912 0.06161 -1.30331 0.54363 205 3PX -0.09407 -0.45885 -0.03358 1.06208 -0.30945 206 3PY -0.39353 -0.03753 0.06475 -0.03622 -0.12369 207 3PZ -0.18709 -0.46952 -0.04854 1.14459 -0.43524 208 4XX -0.05036 0.01946 -0.01915 0.00054 -0.07756 209 4YY -0.02686 -0.00978 0.00539 0.02127 0.00097 210 4ZZ 0.02041 0.01017 0.00556 0.03862 0.06012 211 4XY -0.03535 -0.02480 -0.01805 0.06307 -0.06202 212 4XZ -0.01332 0.00265 0.01083 0.03865 0.04507 213 4YZ -0.01766 -0.00913 0.03803 0.05322 0.04024 214 23 H 1S -0.18908 -0.12710 -0.01624 0.48432 -0.13412 215 2S -0.38302 -0.14906 -0.03315 0.56745 -0.34623 126 127 128 129 130 V V V V V Eigenvalues -- 1.19233 1.22212 1.23580 1.25807 1.27127 1 1 C 1S 0.00112 0.01434 0.01772 0.00619 -0.01592 2 2S -0.01756 0.41094 0.56360 0.13852 -0.43374 3 2PX -0.04168 0.24955 -0.37671 0.03628 -0.03799 4 2PY 0.00615 0.13440 0.09132 0.01148 -0.13417 5 2PZ -0.10916 0.19515 -0.17317 0.01211 0.00824 6 3S -1.27657 -0.55191 -1.57644 -0.09708 2.19058 7 3PX 1.21479 -2.68980 3.45177 -0.24682 0.04939 8 3PY 0.00970 -0.69789 -0.88222 -0.53769 1.21067 9 3PZ 0.87196 -1.86283 2.04184 -0.28084 0.00246 10 4XX 0.12177 0.13095 0.13959 0.00343 0.00650 11 4YY -0.02278 0.00688 0.03782 0.03252 0.02316 12 4ZZ -0.11210 -0.10976 -0.13549 -0.01166 -0.05244 13 4XY 0.05223 0.01644 0.01349 0.01695 -0.01440 14 4XZ -0.08793 -0.04216 -0.01163 -0.06879 -0.06748 15 4YZ 0.04714 0.01089 -0.10641 -0.04087 0.01772 16 2 C 1S -0.02362 -0.00487 -0.01310 0.02995 0.00830 17 2S -0.44735 -0.26343 -0.27326 -0.14999 0.14122 18 2PX 0.04108 0.06953 -0.03599 0.15664 -0.09638 19 2PY 0.14048 -0.07269 -0.03067 -0.00830 0.05363 20 2PZ -0.04495 -0.04714 0.12515 -0.22186 -0.04659 21 3S 1.31604 1.00323 3.11186 -0.48352 -1.35334 22 3PX 0.47102 -1.12371 1.67352 0.39568 -0.29387 23 3PY -1.73692 2.98085 -1.19844 0.45939 -0.29804 24 3PZ 0.31762 0.07069 0.03733 0.54098 -0.16496 25 4XX -0.08581 -0.07776 0.00889 0.02872 -0.02964 26 4YY -0.00102 0.00461 -0.01750 -0.06333 0.00666 27 4ZZ 0.02472 0.05453 0.01157 0.09247 0.01580 28 4XY 0.05440 0.03215 -0.05305 0.00643 0.10200 29 4XZ 0.02226 0.02178 0.00998 -0.07786 0.04388 30 4YZ -0.13780 -0.08896 -0.11738 0.02203 -0.10804 31 3 C 1S -0.02644 0.00280 -0.01147 0.03617 0.00685 32 2S -0.41439 0.15995 -0.12450 0.33090 0.04687 33 2PX -0.02386 -0.08883 0.10230 0.16793 -0.03287 34 2PY 0.02771 -0.13141 -0.03561 0.04353 -0.04912 35 2PZ 0.12731 0.01083 -0.01535 -0.11169 -0.11270 36 3S 2.83500 -0.19160 0.42649 -2.53108 -1.08388 37 3PX 0.40975 1.47761 -0.33202 -0.62318 -0.77590 38 3PY -0.19856 3.46767 -0.09001 -0.97845 -0.89416 39 3PZ -0.23751 0.09393 0.13095 -0.42016 0.29508 40 4XX -0.03724 0.05010 -0.06190 0.03563 -0.08387 41 4YY -0.00808 -0.01227 -0.00666 -0.04485 -0.00415 42 4ZZ 0.00834 -0.01397 0.04621 0.04000 0.10140 43 4XY -0.05580 -0.00261 0.03165 -0.03115 -0.11954 44 4XZ 0.05342 -0.02241 -0.00804 -0.01993 0.04089 45 4YZ 0.21686 0.03105 0.04188 0.00082 0.11432 46 4 C 1S 0.01489 -0.00406 0.00881 0.00028 -0.01106 47 2S 0.43941 -0.13394 0.20931 -0.04264 -0.36652 48 2PX -0.18135 -0.35028 0.18350 0.10968 0.17747 49 2PY -0.09495 0.08666 -0.07723 0.05310 0.11660 50 2PZ -0.05462 -0.25613 0.02746 -0.00025 0.09221 51 3S -1.12917 -0.24030 -1.51302 1.03102 1.10175 52 3PX 1.34078 3.54115 -1.09402 -1.62023 -1.77655 53 3PY 0.31302 -0.18301 0.90531 0.09529 -0.56005 54 3PZ 0.72712 2.29682 -0.47889 -0.74382 -1.15633 55 4XX 0.19245 0.00632 0.09536 0.00470 0.01425 56 4YY 0.01889 0.01557 -0.02511 0.05945 -0.00871 57 4ZZ -0.17180 -0.02584 -0.06522 -0.03670 -0.04651 58 4XY -0.01320 -0.01130 -0.02366 -0.02168 0.01415 59 4XZ -0.05056 -0.04233 -0.05699 -0.09605 -0.11267 60 4YZ 0.04203 0.04301 -0.03117 0.09135 -0.10245 61 5 C 1S 0.00656 0.02720 -0.02380 -0.01154 -0.00719 62 2S 0.18692 0.47706 -0.79195 -0.14444 -0.00741 63 2PX -0.01461 0.11859 0.11676 0.04273 -0.08126 64 2PY -0.02706 0.00822 0.23762 -0.01342 -0.13413 65 2PZ -0.03064 0.07741 0.04262 0.00936 -0.04912 66 3S -1.57227 -2.64083 2.35230 0.92745 1.63475 67 3PX 0.23513 0.00666 -0.98896 -0.41044 0.00135 68 3PY 0.03482 -2.14902 -0.44321 0.66737 1.01375 69 3PZ 0.23933 0.01019 -0.78082 -0.30601 -0.03314 70 4XX -0.05474 0.01191 -0.03134 -0.08164 -0.04316 71 4YY -0.00811 0.00151 -0.04050 -0.02980 0.04185 72 4ZZ 0.07910 0.02964 0.03088 0.11075 -0.00966 73 4XY 0.09671 0.11629 0.08842 0.00290 -0.02873 74 4XZ 0.07266 0.04917 0.00375 -0.03592 -0.02688 75 4YZ -0.12608 -0.00423 -0.11815 0.00521 -0.02664 76 6 C 1S 0.00407 -0.02775 0.01928 -0.00653 0.01626 77 2S -0.19670 -0.53179 0.41284 0.01916 0.52233 78 2PX 0.07103 -0.06973 0.07058 -0.01330 -0.09956 79 2PY -0.13349 -0.04282 -0.02579 0.03411 0.18914 80 2PZ 0.03523 -0.07412 0.01072 -0.02878 -0.05050 81 3S 0.08215 2.28284 -3.19048 0.64184 -1.28059 82 3PX -0.24357 -0.09631 0.15726 0.01800 0.98579 83 3PY 1.14148 -1.75468 1.23391 -0.11663 -0.64412 84 3PZ -0.20431 -0.09982 0.32925 0.07059 0.66966 85 4XX -0.02229 -0.08697 -0.03155 -0.05639 -0.05073 86 4YY -0.00131 -0.01955 -0.04435 -0.02200 0.04354 87 4ZZ 0.01473 0.06973 0.12298 0.09837 0.02217 88 4XY -0.12187 0.01229 -0.13356 0.00408 0.01502 89 4XZ 0.04860 -0.01175 0.07891 -0.02015 -0.00594 90 4YZ 0.11706 0.10531 0.08256 0.00306 0.00156 91 7 H 1S -0.09713 0.12172 -0.06042 0.26843 -0.04063 92 2S -0.33546 0.24143 -0.19487 0.26213 0.08974 93 8 H 1S -0.13520 -0.12586 -0.00619 0.10291 0.09330 94 2S -0.18106 -0.20474 -0.08444 0.24197 0.22695 95 9 H 1S 0.02203 0.46937 0.09643 -0.07963 -0.23657 96 2S -0.02596 0.68924 0.17859 0.05084 -0.32399 97 10 H 1S 0.20295 -0.40466 0.27844 -0.10773 -0.20213 98 2S 0.20108 -0.54104 0.43043 -0.00850 -0.30661 99 11 O 1S -0.00614 0.00299 0.00075 0.01598 0.00599 100 2S -0.11875 -0.01011 -0.11093 0.30487 0.22068 101 2PX 0.09840 0.02214 -0.13180 -0.08558 -0.00825 102 2PY 0.06050 0.05600 0.08051 -0.05019 -0.12576 103 2PZ 0.11170 0.05408 -0.08449 0.06542 -0.01501 104 3S 0.31952 0.02960 0.06301 -0.86874 -0.36526 105 3PX -0.39820 -0.52463 0.41497 0.38349 0.28457 106 3PY -0.16213 -0.04537 -0.19827 0.31420 0.28685 107 3PZ -0.31823 -0.44409 0.21330 -0.05740 0.27142 108 4XX 0.01019 0.00975 0.02122 0.06649 0.05735 109 4YY -0.03066 -0.00448 -0.03054 0.09580 0.08410 110 4ZZ -0.08590 0.00530 -0.04662 0.07506 0.01896 111 4XY -0.02713 -0.00635 0.03470 0.02988 0.00240 112 4XZ -0.00557 -0.00794 0.00383 -0.07223 -0.01529 113 4YZ -0.05182 -0.03398 0.02941 -0.04802 0.07848 114 12 O 1S -0.01006 0.00157 0.00641 0.01442 0.00477 115 2S -0.21053 0.04837 -0.01444 0.20967 0.25108 116 2PX -0.08397 0.00043 0.15458 0.03270 0.05433 117 2PY -0.05161 0.02421 -0.10853 0.02110 0.15599 118 2PZ -0.06110 -0.00013 0.13559 0.05485 0.02625 119 3S 0.63206 -0.18626 -0.26849 -0.71385 -0.32963 120 3PX -0.02032 0.37675 -0.76049 0.02942 -0.11107 121 3PY 0.24709 -0.01720 0.07029 -0.19558 -0.37665 122 3PZ 0.01645 0.26386 -0.62216 -0.07692 -0.01412 123 4XX 0.00997 0.03934 0.00652 0.05283 0.04335 124 4YY -0.06431 0.02642 0.00154 0.07359 0.08414 125 4ZZ -0.10654 -0.03627 -0.00239 0.05501 0.03965 126 4XY -0.02057 0.00330 0.05312 0.00033 0.02006 127 4XZ 0.01113 -0.00540 -0.01619 -0.03936 -0.01005 128 4YZ -0.02998 -0.00006 0.10621 0.02150 -0.01298 129 13 C 1S 0.02199 0.01284 0.00114 0.00717 0.02578 130 2S 0.36269 0.24452 0.00017 0.17335 0.56587 131 2PX -0.07511 -0.00226 -0.04238 0.25533 -0.00865 132 2PY 0.10859 -0.07613 -0.06566 0.05539 -0.00540 133 2PZ 0.04521 0.03258 0.03736 0.06220 -0.04120 134 3S -1.34672 -0.98553 -0.30723 -1.89581 -0.98717 135 3PX 0.54138 -0.05102 0.11205 -1.30678 0.32258 136 3PY -0.30595 -0.12402 0.50450 -0.01105 0.36163 137 3PZ 0.17928 0.21238 0.11995 0.76424 0.10666 138 4XX -0.00859 0.01719 0.00837 0.09906 -0.02849 139 4YY -0.05309 -0.04087 -0.03553 -0.08953 -0.10324 140 4ZZ 0.12631 0.05279 0.02543 -0.03204 0.21601 141 4XY -0.03768 -0.00260 -0.03050 -0.02656 -0.04630 142 4XZ -0.02228 0.01627 0.01142 0.07061 0.06117 143 4YZ 0.00703 0.02091 0.02113 -0.02234 0.03504 144 14 H 1S -0.08986 0.05527 0.05248 0.39003 -0.10743 145 2S 0.02649 0.07723 -0.18391 0.41590 0.18554 146 15 H 1S 0.09881 0.00587 -0.02947 -0.24008 0.09369 147 2S 0.25662 0.08616 0.03829 -0.28451 0.16987 148 16 C 1S 0.00162 -0.00069 0.00766 -0.03948 0.01826 149 2S -0.05920 0.09702 0.14560 -0.78343 0.38162 150 2PX 0.00182 -0.07281 0.00152 -0.02980 0.11822 151 2PY -0.08512 0.09055 0.21306 0.06524 0.03311 152 2PZ 0.03095 -0.09506 0.04070 0.07943 0.06517 153 3S -0.01583 -0.04927 -0.60754 2.82854 -1.10381 154 3PX 0.33514 0.41313 -0.29442 0.32731 -0.31957 155 3PY 0.96593 -1.32398 -1.16745 -0.36263 0.00978 156 3PZ 0.56599 0.49623 -0.14801 -0.17043 -0.11839 157 4XX 0.03957 -0.02876 -0.03330 0.00812 0.15071 158 4YY -0.01249 0.07437 0.09481 -0.03060 0.10519 159 4ZZ -0.03304 -0.02044 -0.04673 -0.02988 -0.19431 160 4XY 0.02633 -0.02041 -0.00434 0.04430 0.03908 161 4XZ -0.04667 -0.04943 -0.02865 -0.03331 -0.09904 162 4YZ -0.06460 0.02561 0.03700 -0.00110 -0.12471 163 17 H 1S -0.28530 0.26528 0.24929 -0.28461 0.01991 164 2S -0.36434 0.45760 0.51731 -0.17079 0.23742 165 18 C 1S -0.01195 -0.02836 -0.00234 0.03146 -0.00959 166 2S -0.05551 -0.48360 -0.11967 0.59476 -0.23360 167 2PX 0.01326 -0.00634 -0.07063 0.03543 -0.05326 168 2PY -0.04417 0.03469 0.03177 -0.08324 0.05867 169 2PZ -0.02443 0.03050 0.01728 0.09056 -0.04527 170 3S 1.33760 1.25199 -0.61713 -0.79017 0.51835 171 3PX 0.67562 -0.14763 -0.10771 -0.74013 0.42681 172 3PY -0.71401 0.59258 0.65723 0.13199 -0.41140 173 3PZ 0.63637 -0.44736 -0.24468 -0.42210 0.42946 174 4XX -0.02854 -0.05588 -0.00476 0.02399 -0.12420 175 4YY 0.00167 -0.00912 -0.01715 0.12369 0.01309 176 4ZZ 0.04374 -0.00443 0.01089 -0.08888 0.09445 177 4XY -0.05178 -0.01895 -0.01938 -0.04337 -0.12039 178 4XZ 0.04016 -0.04149 -0.03599 0.06104 0.05834 179 4YZ 0.05398 0.05954 -0.01220 0.02733 0.13219 180 19 H 1S 0.19758 -0.32462 -0.11892 -0.14643 0.10881 181 2S 0.32078 -0.41243 -0.16417 -0.18729 0.20915 182 20 C 1S 0.01451 0.00194 -0.01588 -0.02382 -0.01059 183 2S 0.27524 -0.16941 -0.42380 -0.79193 -0.00442 184 2PX -0.02891 -0.00279 -0.10349 -0.18153 0.07418 185 2PY -0.18755 0.03038 0.07812 -0.15907 0.07638 186 2PZ 0.00471 0.10488 0.01116 0.15845 -0.02621 187 3S -0.36024 0.41606 1.03557 2.33037 0.95084 188 3PX -0.40709 -0.02597 0.52214 0.28993 -0.20583 189 3PY 1.74119 -0.66652 -0.65241 1.52724 -0.24947 190 3PZ -0.03639 -0.01839 0.40116 -0.50128 0.22579 191 4XX 0.01896 0.06341 0.00571 0.01860 0.14370 192 4YY 0.10120 -0.00418 -0.04645 0.00131 0.04794 193 4ZZ -0.05951 -0.05918 0.00191 -0.04824 -0.17431 194 4XY 0.05134 -0.00826 0.00589 0.00106 0.00274 195 4XZ -0.03738 -0.02459 -0.01153 -0.08672 -0.01624 196 4YZ -0.08815 0.01728 0.02276 -0.07561 0.03346 197 21 H 1S 0.39682 -0.24334 -0.28133 0.14879 -0.24893 198 2S 0.75852 -0.29430 -0.45378 0.26220 -0.14771 199 22 C 1S -0.00966 0.01434 -0.01137 0.02016 0.00451 200 2S -0.20560 0.37596 -0.08187 0.36288 0.19610 201 2PX -0.06400 -0.00550 0.02423 0.01176 0.01260 202 2PY -0.04627 0.04627 0.02314 0.09544 -0.04110 203 2PZ 0.01051 0.00728 0.01779 0.09580 0.00205 204 3S -0.68438 -0.70881 1.04348 -1.04116 -0.93162 205 3PX -0.45418 0.20845 0.18971 -0.94471 -0.19465 206 3PY -0.98002 0.31077 0.51079 -0.98502 0.14506 207 3PZ -0.41485 0.29271 0.04296 -0.65975 -0.13370 208 4XX -0.02310 0.00504 -0.01900 -0.00135 -0.07474 209 4YY -0.04941 0.00875 0.00043 0.08395 -0.03787 210 4ZZ 0.03609 0.04603 0.02030 -0.05775 0.12428 211 4XY 0.02994 0.06113 -0.00059 0.05297 0.11137 212 4XZ -0.05781 0.02814 0.01595 -0.00384 0.04448 213 4YZ -0.06733 -0.03289 0.00883 -0.07825 -0.13008 214 23 H 1S -0.26522 0.20496 0.03061 -0.32390 0.06030 215 2S -0.30139 0.29153 0.06321 -0.47413 0.09853 131 132 133 134 135 V V V V V Eigenvalues -- 1.32440 1.36866 1.40611 1.42297 1.43922 1 1 C 1S 0.00591 0.01185 0.00413 0.00824 -0.00236 2 2S 0.06839 0.24339 0.20305 -0.02021 0.09524 3 2PX -0.00623 -0.04913 -0.11849 0.00856 -0.08374 4 2PY 0.03535 0.02988 0.04536 -0.01410 0.02400 5 2PZ 0.00734 0.05230 0.03286 0.01059 0.03964 6 3S 0.64830 -1.39129 -0.54767 0.16874 0.05870 7 3PX 0.07104 1.25394 1.09762 0.08403 0.56770 8 3PY -0.78485 -0.60467 -0.18826 -0.51024 0.03480 9 3PZ 0.05704 0.37340 0.25719 0.03266 0.14821 10 4XX -0.05589 0.06562 -0.09801 0.14738 -0.13965 11 4YY 0.01356 -0.05045 -0.07132 -0.05350 -0.08381 12 4ZZ 0.04633 -0.03067 0.18551 -0.08049 0.23231 13 4XY -0.00964 -0.04073 -0.15215 -0.07764 -0.18301 14 4XZ -0.00222 -0.02152 0.05846 -0.19831 0.06923 15 4YZ -0.08298 0.10549 0.16368 0.20872 0.24510 16 2 C 1S 0.03184 -0.01811 -0.01328 0.00590 -0.00047 17 2S 0.67538 -0.48001 -0.48734 0.23155 -0.02588 18 2PX 0.10597 -0.04439 0.24020 -0.05011 -0.06207 19 2PY 0.13326 -0.01827 0.01863 0.08186 -0.03132 20 2PZ 0.22104 -0.03778 -0.03294 0.06386 -0.04449 21 3S -0.93048 2.35879 1.63954 0.06301 0.13435 22 3PX -0.16990 1.41653 -0.22759 0.37659 0.30202 23 3PY -0.28887 -0.01790 -0.32193 -0.11168 0.00418 24 3PZ -0.45519 0.88396 0.14755 -0.13159 0.28493 25 4XX 0.00003 -0.09218 0.00851 -0.20915 0.02827 26 4YY 0.06937 -0.02342 -0.06413 0.05853 -0.01982 27 4ZZ 0.00034 0.11910 0.05749 0.16412 -0.00774 28 4XY -0.14164 -0.04266 -0.04090 -0.02244 0.01911 29 4XZ -0.06547 0.02572 -0.05158 0.02669 -0.01312 30 4YZ 0.02863 -0.04495 -0.07539 -0.13308 0.07267 31 3 C 1S 0.03584 0.00865 -0.01132 0.01126 0.02362 32 2S 0.51215 0.46580 -0.11940 0.21627 0.44544 33 2PX 0.06822 0.11282 0.05112 0.01616 -0.12106 34 2PY -0.09176 -0.01486 -0.01085 -0.09673 0.06326 35 2PZ 0.20708 0.19161 0.05773 0.05340 0.04055 36 3S -0.06431 -1.75740 1.15607 -0.48698 -1.22463 37 3PX 0.51286 -1.78989 0.44298 -0.11277 0.18763 38 3PY 0.08213 0.02016 0.45974 0.30583 -0.72016 39 3PZ -0.46628 -0.99067 0.12716 -0.25513 -0.02492 40 4XX -0.01750 0.02833 -0.02055 -0.14511 0.05209 41 4YY 0.08545 0.02086 -0.05375 0.04582 -0.00291 42 4ZZ 0.01917 -0.04818 0.09495 0.09428 0.00038 43 4XY 0.13936 -0.00905 0.03640 -0.00291 -0.07232 44 4XZ -0.08248 0.01229 0.01628 -0.00266 -0.02168 45 4YZ 0.00900 0.01337 0.09588 0.09181 -0.00565 46 4 C 1S 0.01451 -0.01372 0.01597 -0.00279 0.00727 47 2S 0.31485 -0.22850 0.36153 -0.15151 0.18196 48 2PX -0.10747 0.02787 -0.13679 0.00084 0.06926 49 2PY -0.09769 0.01175 -0.01635 0.00345 -0.02742 50 2PZ 0.00319 0.01159 0.04670 0.03408 -0.02514 51 3S 0.47507 1.46893 -1.34695 1.34349 -0.48756 52 3PX 0.79590 -1.10310 1.02648 0.14411 -1.10901 53 3PY 0.94480 -0.38379 0.75330 0.00924 0.88662 54 3PZ 0.39626 -0.49975 0.13340 0.07299 -0.54959 55 4XX -0.01684 -0.09468 -0.05432 0.00209 0.10516 56 4YY 0.03264 0.00942 -0.02803 -0.03315 0.08506 57 4ZZ 0.01160 0.09701 0.09054 0.05315 -0.17453 58 4XY -0.00901 0.02429 0.16719 0.10617 -0.15367 59 4XZ 0.00562 0.04605 0.02944 -0.10553 -0.11411 60 4YZ 0.11984 0.02136 -0.18786 -0.22575 0.23341 61 5 C 1S 0.00040 -0.00496 -0.00548 0.00853 -0.01244 62 2S -0.04435 -0.21272 -0.18947 0.12814 -0.23821 63 2PX 0.08095 0.08637 0.07198 0.04336 0.00147 64 2PY 0.05206 0.03239 0.10920 -0.04086 0.03460 65 2PZ 0.07711 0.05421 0.02847 -0.03771 0.03589 66 3S -0.93692 0.31150 0.09198 -0.94656 1.42807 67 3PX -0.17540 -0.50458 -0.65276 0.32557 -0.86784 68 3PY -0.56847 0.17323 -0.76899 0.12102 0.26756 69 3PZ -0.02023 -0.43376 -0.25410 0.22728 -0.59613 70 4XX -0.09902 0.02948 0.16346 0.14879 -0.12681 71 4YY -0.07285 -0.01720 -0.01986 -0.03835 -0.02256 72 4ZZ 0.17797 -0.03057 -0.13394 -0.09653 0.14750 73 4XY -0.03736 -0.03073 -0.06023 0.04258 0.08608 74 4XZ -0.00830 -0.05473 -0.08272 -0.12849 0.03183 75 4YZ 0.10709 0.07258 0.16462 -0.07649 -0.11146 76 6 C 1S -0.00849 0.00402 0.00340 -0.00303 0.00391 77 2S -0.28746 0.15078 -0.01532 -0.10482 0.18508 78 2PX 0.14030 -0.06137 0.04238 0.06743 -0.01925 79 2PY -0.09845 -0.00085 -0.10554 0.02671 0.00936 80 2PZ 0.11067 -0.03645 0.00450 0.00286 -0.12323 81 3S 0.18681 -0.35152 -0.96103 0.47927 -0.65114 82 3PX -0.79265 0.31448 0.00683 -0.44455 0.59171 83 3PY 0.79650 0.38418 0.50548 0.31617 0.13004 84 3PZ -0.49917 0.38999 0.13918 -0.22723 0.43282 85 4XX -0.07476 0.00669 0.19308 0.07263 0.26815 86 4YY -0.06811 0.00289 -0.01240 -0.04152 0.00314 87 4ZZ 0.13548 0.00907 -0.16422 -0.02216 -0.26198 88 4XY 0.03003 0.02852 0.08882 -0.06712 -0.00605 89 4XZ -0.03560 0.01921 -0.08797 -0.09376 -0.14830 90 4YZ -0.11539 -0.01755 -0.16631 0.09261 0.08870 91 7 H 1S 0.05206 0.15300 -0.04413 -0.00047 0.04135 92 2S -0.11174 0.03936 -0.25775 -0.02301 0.13889 93 8 H 1S 0.06528 -0.16265 -0.01843 0.00710 0.16140 94 2S -0.12756 -0.25440 -0.15938 -0.13971 0.26647 95 9 H 1S 0.13002 0.09696 0.17472 -0.01895 0.03898 96 2S 0.31589 0.17592 0.34167 -0.01667 0.16142 97 10 H 1S 0.23539 -0.02811 0.09463 0.07982 -0.03766 98 2S 0.50126 -0.06270 0.15786 0.19781 -0.13421 99 11 O 1S 0.02802 0.00397 0.00641 0.01837 0.01570 100 2S 0.49672 0.04981 0.01197 0.36294 0.18280 101 2PX -0.01975 -0.04139 -0.04713 -0.01126 0.03571 102 2PY -0.10626 -0.01908 0.07595 -0.10633 0.00879 103 2PZ -0.00033 -0.04753 0.00145 0.03962 -0.03910 104 3S -1.60666 -0.18775 -0.22310 -1.03294 -0.77585 105 3PX -0.07707 0.22366 -0.15028 -0.03998 0.20588 106 3PY 0.49405 0.10548 -0.03553 0.42239 0.15695 107 3PZ -0.17649 0.13632 0.06885 0.01792 -0.00420 108 4XX 0.07998 -0.02986 -0.01566 0.03751 0.09286 109 4YY 0.15168 0.00015 0.05347 0.14597 0.02673 110 4ZZ 0.16138 0.07342 -0.01090 0.08880 0.03451 111 4XY -0.01627 0.02992 -0.11042 -0.08335 0.11328 112 4XZ -0.03756 0.00341 0.03103 -0.01172 -0.09965 113 4YZ -0.08580 0.02192 0.12823 0.15230 -0.15781 114 12 O 1S 0.02530 0.00194 -0.00313 0.01853 -0.00285 115 2S 0.40720 -0.02119 -0.15369 0.37138 -0.08270 116 2PX -0.08754 0.05959 0.00233 -0.05155 0.01319 117 2PY 0.07875 -0.02066 -0.07545 0.09440 -0.04245 118 2PZ -0.04917 0.01465 -0.00588 0.03814 0.04130 119 3S -1.38602 -0.06463 0.26080 -1.06799 0.15239 120 3PX 0.17616 -0.29699 -0.25122 0.05716 -0.18074 121 3PY -0.40209 0.03728 0.14077 -0.37954 0.05448 122 3PZ -0.02488 -0.02729 0.06336 0.00867 0.04133 123 4XX 0.06625 0.00077 -0.08888 0.09068 -0.12342 124 4YY 0.11817 0.02782 -0.00334 0.17017 0.02837 125 4ZZ 0.15481 -0.02750 -0.00473 0.01864 0.03313 126 4XY -0.01142 0.07317 0.10269 0.07329 0.10068 127 4XZ -0.04040 0.02372 0.05098 -0.02909 0.05849 128 4YZ 0.03534 -0.04498 -0.12023 -0.13301 -0.16719 129 13 C 1S -0.03958 -0.01305 -0.02192 0.00028 0.02745 130 2S -0.61831 -0.12311 -0.23328 -0.14153 0.31459 131 2PX -0.19634 -0.08295 0.01066 0.02579 -0.07068 132 2PY 0.02889 0.01771 0.02769 -0.01492 -0.01204 133 2PZ 0.13481 -0.03906 -0.04572 0.07418 -0.05953 134 3S 1.68528 0.80367 0.65594 -0.27880 -0.54952 135 3PX 1.14890 0.42978 -0.45275 0.41351 0.39398 136 3PY -0.15146 -0.62169 0.23921 -0.11323 0.11361 137 3PZ -0.44053 -0.11490 0.07789 0.04936 0.00745 138 4XX -0.06462 -0.03057 0.00220 -0.00397 -0.01834 139 4YY -0.09453 -0.02952 -0.04047 -0.01846 0.08092 140 4ZZ 0.06590 0.05042 0.01832 -0.01346 -0.01807 141 4XY -0.03638 0.06150 -0.10393 0.01552 -0.17148 142 4XZ 0.00838 -0.00876 0.04283 0.02353 0.00098 143 4YZ 0.02727 0.02718 -0.02811 0.01377 0.03724 144 14 H 1S -0.26793 -0.11716 0.04976 0.01219 0.04134 145 2S -0.72606 -0.26547 -0.05470 -0.24303 -0.09835 146 15 H 1S 0.07811 0.02923 -0.18090 0.15244 0.16743 147 2S 0.23474 0.06891 -0.19209 0.03709 0.16182 148 16 C 1S -0.03011 0.01312 0.03627 -0.03139 -0.00494 149 2S -0.38435 0.33663 0.35498 -0.38211 0.13156 150 2PX 0.01936 0.00585 -0.05438 0.00951 0.08393 151 2PY 0.05712 -0.14724 -0.02428 0.12027 -0.07777 152 2PZ 0.00007 -0.15734 -0.02842 0.00143 -0.02584 153 3S 0.49268 1.01866 -2.16208 1.51493 0.26674 154 3PX 0.09011 -0.68192 0.94710 -0.50761 -0.04922 155 3PY 0.48557 0.18102 0.53442 -0.70364 0.34721 156 3PZ -0.34216 0.46197 0.19424 -0.02645 -0.07649 157 4XX 0.06535 0.03542 0.07404 -0.09593 -0.05028 158 4YY 0.02649 -0.01535 0.01950 0.03194 -0.00396 159 4ZZ -0.14482 0.05270 -0.06840 0.03816 0.08228 160 4XY 0.01139 0.00619 0.08966 0.01469 0.04387 161 4XZ -0.05859 0.12247 -0.09936 0.02633 -0.06646 162 4YZ -0.07076 0.06777 -0.11127 0.05620 -0.01024 163 17 H 1S -0.22705 -0.15613 0.10742 -0.09504 -0.09715 164 2S -0.17154 -0.22015 0.01124 0.14232 -0.17433 165 18 C 1S -0.01461 0.04983 -0.02560 0.01248 -0.01117 166 2S -0.35152 0.92438 -0.37218 0.11720 -0.20303 167 2PX -0.09922 0.13282 0.08008 -0.09306 -0.03434 168 2PY 0.07384 0.04844 -0.07650 0.03401 0.06062 169 2PZ -0.10294 0.05455 0.02741 -0.04587 0.01683 170 3S 0.61624 -4.27942 3.17727 -1.47085 -0.16124 171 3PX 0.37866 -1.54651 0.88728 -0.55819 0.06268 172 3PY -0.69740 1.47664 -0.38933 0.33561 -0.05238 173 3PZ 0.39721 -1.22686 0.67477 -0.54051 -0.06494 174 4XX -0.13915 0.10240 -0.15187 0.12281 0.02721 175 4YY -0.02371 -0.00846 0.03161 -0.04650 -0.03949 176 4ZZ 0.15262 -0.04039 0.10895 -0.05108 0.00493 177 4XY -0.04589 0.02088 0.02611 0.02681 -0.03978 178 4XZ 0.07091 0.06354 0.05170 -0.05570 -0.06201 179 4YZ -0.01735 0.07905 0.05446 -0.19700 -0.01379 180 19 H 1S 0.06309 -0.19153 0.00875 -0.16967 0.01975 181 2S 0.24266 -0.42004 0.05417 -0.12661 -0.00446 182 20 C 1S -0.02640 0.01496 0.01469 -0.02152 -0.01295 183 2S -0.27764 0.07838 -0.16803 -0.15915 -0.25935 184 2PX 0.03008 0.07566 -0.19587 0.05982 -0.04887 185 2PY -0.08962 -0.08236 -0.00597 -0.12084 0.09478 186 2PZ 0.00338 0.11123 0.00725 0.06817 0.04712 187 3S 0.65018 -2.48844 0.83509 0.16123 0.53639 188 3PX -0.47266 0.29269 -0.01395 -0.13468 0.04213 189 3PY -0.16256 -0.40446 0.71274 0.11802 -0.49009 190 3PZ -0.36631 -0.20929 -0.17764 -0.02719 0.10941 191 4XX 0.04269 0.15620 0.11836 -0.21377 -0.00746 192 4YY 0.05606 0.06193 -0.06308 0.04594 -0.05806 193 4ZZ -0.14789 -0.23195 -0.01108 0.13239 0.05739 194 4XY 0.00871 -0.06152 0.02183 0.02850 0.12437 195 4XZ 0.01128 -0.18479 -0.01521 0.01555 0.02741 196 4YZ -0.02384 0.14801 -0.07045 -0.05924 -0.01231 197 21 H 1S -0.15871 0.19803 0.17352 -0.13777 -0.11589 198 2S -0.08395 0.20034 0.16620 0.09427 -0.29618 199 22 C 1S 0.00397 -0.05506 0.02883 -0.00986 -0.00797 200 2S -0.00756 -0.99118 0.56660 -0.23091 -0.17635 201 2PX -0.08874 -0.06504 0.12276 -0.12096 -0.08063 202 2PY -0.10823 -0.00798 0.05406 -0.02499 -0.05405 203 2PZ -0.06450 -0.09017 0.06132 -0.03393 -0.03540 204 3S -1.20621 4.45025 -2.26171 0.76387 0.21700 205 3PX -0.16172 1.91824 -1.13042 0.40137 0.51100 206 3PY 0.15893 1.90334 -1.26308 0.46779 0.75096 207 3PZ -0.10865 1.16859 -0.60734 0.14040 0.35353 208 4XX -0.07811 -0.28546 -0.02582 0.15321 0.06819 209 4YY -0.02218 -0.01241 0.00059 0.03240 -0.03693 210 4ZZ 0.11019 0.25442 0.03966 -0.15866 -0.03493 211 4XY 0.06365 0.04829 -0.02349 -0.03557 0.01917 212 4XZ 0.06014 -0.01062 0.04691 -0.07037 -0.07183 213 4YZ 0.03762 0.03821 -0.10081 0.20667 0.00323 214 23 H 1S 0.00239 0.31758 -0.14824 -0.03653 0.22233 215 2S 0.12762 0.59288 -0.42700 0.17369 0.37320 136 137 138 139 140 V V V V V Eigenvalues -- 1.45591 1.46003 1.48441 1.50937 1.55250 1 1 C 1S -0.00818 0.00957 -0.01230 -0.00009 -0.01606 2 2S -0.11379 0.28494 -0.45465 0.05184 -0.45375 3 2PX 0.07796 -0.01539 0.08944 -0.00218 0.00606 4 2PY 0.02795 0.03078 -0.06492 0.06171 -0.05738 5 2PZ -0.03175 0.01246 0.01214 -0.04183 -0.03465 6 3S 0.26376 -1.02478 1.59374 0.51944 1.21271 7 3PX -0.09384 -0.39806 -0.17845 0.62697 0.36545 8 3PY 0.49647 -1.05206 1.01946 -0.04656 1.53896 9 3PZ 0.10642 -0.39804 0.12057 0.46698 0.60998 10 4XX -0.00158 -0.08269 -0.04897 0.08277 0.13543 11 4YY 0.04413 0.06127 -0.00317 0.01441 -0.07105 12 4ZZ -0.02772 0.02235 0.04632 -0.05983 -0.07918 13 4XY 0.18373 0.02380 0.01861 0.05258 0.02959 14 4XZ -0.00527 0.04084 0.03061 -0.12465 0.05238 15 4YZ -0.17132 -0.15865 -0.05851 -0.00613 0.05265 16 2 C 1S -0.00787 0.01240 -0.00879 -0.01326 -0.00621 17 2S -0.35697 0.23867 -0.32210 -0.30293 -0.19234 18 2PX -0.00077 -0.07227 0.15995 -0.06484 -0.03100 19 2PY -0.04623 -0.05527 0.11489 -0.00382 0.01903 20 2PZ -0.08933 0.04982 0.01414 -0.11851 -0.02940 21 3S 0.43443 -0.39043 0.30689 0.73290 0.03891 22 3PX 0.02876 0.31635 -0.79637 0.56196 -0.15775 23 3PY 0.31170 0.46552 -0.21422 -0.00332 -0.44368 24 3PZ 0.37371 0.17298 -0.32692 0.27897 -0.30078 25 4XX 0.03549 0.16364 0.05817 -0.06577 -0.17930 26 4YY 0.00818 -0.03332 -0.00615 -0.05836 0.10378 27 4ZZ -0.02695 -0.09807 -0.06733 0.13048 0.01436 28 4XY 0.09410 0.01280 -0.10420 0.03791 -0.17322 29 4XZ -0.08620 -0.04337 -0.08534 -0.10481 0.04350 30 4YZ 0.01738 0.13055 0.04955 -0.02885 0.05942 31 3 C 1S 0.02598 0.01626 -0.00418 0.01986 0.01277 32 2S 0.71370 0.15090 0.03932 0.51142 0.50511 33 2PX -0.14613 -0.06314 0.05179 -0.01310 -0.11385 34 2PY 0.06916 0.02900 -0.10859 0.03864 0.03959 35 2PZ 0.08950 -0.02378 0.10586 0.12698 0.14041 36 3S -1.74687 -0.60093 -0.08411 -0.83564 -0.84206 37 3PX -0.01064 0.30461 -0.44530 -0.28668 -0.12912 38 3PY -0.45035 -0.32346 0.48052 -0.45873 -0.35090 39 3PZ -0.20668 -0.02534 -0.36211 0.12683 -0.31996 40 4XX -0.01316 0.09589 0.02542 0.14762 -0.13003 41 4YY 0.00502 -0.04440 0.02985 -0.02886 0.14535 42 4ZZ 0.05525 -0.04140 -0.06162 -0.05370 -0.05921 43 4XY -0.10390 -0.01698 0.12746 -0.03568 0.15209 44 4XZ 0.08622 0.01140 -0.04139 -0.05166 0.14341 45 4YZ 0.03457 -0.08178 -0.05857 -0.10904 -0.08885 46 4 C 1S 0.00618 0.00325 -0.00646 0.00913 -0.00136 47 2S 0.21754 0.21973 -0.34965 0.31060 -0.14790 48 2PX -0.00939 -0.07683 0.05513 -0.04235 0.01054 49 2PY -0.03175 -0.04848 0.07713 -0.03028 0.04700 50 2PZ 0.02183 0.05175 -0.00289 0.02537 -0.00326 51 3S -0.45934 0.39726 0.92244 -0.89985 0.06907 52 3PX -0.97581 0.24873 -0.15181 -0.64704 -0.66754 53 3PY 0.74082 0.29490 -0.41774 1.06744 0.10801 54 3PZ -0.63656 -0.05434 0.08603 -0.67584 -0.29425 55 4XX 0.00531 -0.08427 -0.04099 -0.21053 0.00545 56 4YY 0.00421 -0.00258 0.00574 0.04479 -0.01105 57 4ZZ -0.00215 0.10888 0.01702 0.16367 -0.02751 58 4XY 0.05777 0.16736 -0.01719 0.00977 0.00015 59 4XZ -0.05107 0.03325 0.03186 0.08255 0.12908 60 4YZ -0.10693 -0.13102 0.07274 0.07521 0.02876 61 5 C 1S -0.01592 0.00417 -0.00058 -0.02288 -0.00967 62 2S -0.20149 0.21701 -0.08204 -0.38002 -0.24535 63 2PX -0.00623 -0.01229 0.10984 0.06347 0.07055 64 2PY -0.04826 0.02757 -0.05517 0.01597 -0.05137 65 2PZ 0.01391 -0.15925 -0.04725 0.00155 0.03541 66 3S 1.84281 -1.10954 0.35551 2.36530 1.46503 67 3PX -0.90370 0.48643 -0.16274 -1.33059 -0.71661 68 3PY 0.05328 0.28866 -0.22668 -0.53718 -0.18599 69 3PZ -0.58362 0.42774 -0.08822 -0.83809 -0.50871 70 4XX -0.02561 0.25351 0.09664 0.08878 -0.01419 71 4YY -0.01179 -0.00383 0.01355 -0.01653 0.03664 72 4ZZ 0.02965 -0.24079 -0.11507 -0.06355 -0.04390 73 4XY -0.07204 0.13893 0.19876 0.00963 0.00911 74 4XZ -0.01294 -0.18417 -0.06922 -0.10746 0.06848 75 4YZ 0.07449 -0.22471 -0.27541 0.00383 -0.04257 76 6 C 1S 0.00995 -0.01851 0.01041 0.01728 0.01979 77 2S 0.20448 -0.32515 0.15472 0.35835 0.25124 78 2PX -0.10740 0.06169 0.05537 -0.08959 -0.00473 79 2PY 0.00244 -0.07841 0.06344 -0.01597 0.03956 80 2PZ 0.02103 -0.04666 -0.08325 -0.03760 0.00093 81 3S -0.85372 1.79662 -1.09026 -1.97248 -1.94132 82 3PX 0.85829 -0.97013 0.63972 1.03122 1.17776 83 3PY -0.48707 0.45518 -0.41952 -0.40967 -0.39256 84 3PZ 0.45677 -0.61295 0.42185 0.66635 0.73286 85 4XX -0.14740 0.10659 0.12314 -0.03596 -0.03349 86 4YY -0.00615 -0.01294 0.00618 -0.03475 0.03294 87 4ZZ 0.15782 -0.09337 -0.13042 0.08405 -0.02575 88 4XY 0.07582 -0.16732 -0.18056 -0.03065 -0.01015 89 4XZ 0.08406 -0.12269 -0.07983 -0.00031 0.11024 90 4YZ -0.06211 0.21227 0.27993 0.05978 0.08226 91 7 H 1S 0.06301 0.12817 -0.09373 -0.00728 -0.12196 92 2S 0.11450 0.21102 -0.37330 0.14212 -0.22807 93 8 H 1S 0.09664 0.09086 -0.08906 0.14613 0.02423 94 2S 0.21274 0.12777 -0.28827 0.16713 -0.02654 95 9 H 1S 0.08052 -0.04776 0.02389 0.16987 0.06355 96 2S 0.15570 -0.13510 0.06828 0.38988 0.14933 97 10 H 1S -0.14658 0.11917 -0.10502 -0.12052 -0.13659 98 2S -0.29811 0.28955 -0.21584 -0.26362 -0.35056 99 11 O 1S 0.01256 0.00876 0.00342 0.01426 -0.00007 100 2S 0.12952 0.11034 0.18712 0.12721 0.04551 101 2PX -0.01554 0.00023 -0.02746 -0.00899 -0.00575 102 2PY 0.03274 0.02560 -0.10428 0.04711 -0.02562 103 2PZ 0.02848 0.03201 -0.03296 -0.05088 -0.01965 104 3S -0.59956 -0.48424 -0.31865 -0.69154 -0.13269 105 3PX 0.16671 -0.10640 0.09784 0.15054 0.10975 106 3PY 0.11041 0.13275 0.21615 0.10065 0.04623 107 3PZ 0.08717 -0.00099 -0.00132 0.13039 0.04626 108 4XX 0.00706 -0.05442 0.02011 -0.04982 -0.01356 109 4YY 0.06228 0.06649 0.04309 0.04050 -0.00161 110 4ZZ 0.04148 0.06522 0.05347 0.12171 0.03636 111 4XY -0.00912 -0.11030 0.04417 0.06944 0.02592 112 4XZ -0.03711 -0.00885 0.02909 -0.03354 0.06349 113 4YZ 0.09828 0.07855 -0.06836 -0.01278 -0.03763 114 12 O 1S -0.01107 0.01077 -0.00492 0.00881 -0.02397 115 2S -0.18487 0.08307 0.07739 0.14401 -0.21869 116 2PX 0.06511 0.01917 -0.00755 0.04385 -0.00147 117 2PY 0.00076 -0.04105 0.11388 0.04005 0.06651 118 2PZ -0.00728 -0.06475 -0.01071 0.03929 0.03472 119 3S 0.62245 -0.53965 0.12154 -0.44453 1.10828 120 3PX -0.03828 0.10187 0.03022 -0.13601 -0.12971 121 3PY 0.18139 -0.04560 -0.13322 -0.16321 0.18473 122 3PZ -0.06050 0.05458 -0.01883 -0.15028 -0.08779 123 4XX 0.00554 0.00225 0.00181 0.04793 0.00555 124 4YY -0.11545 0.00405 0.00040 0.04373 -0.08076 125 4ZZ -0.02326 0.07163 0.02819 0.02139 -0.11638 126 4XY -0.09674 -0.06034 -0.02864 0.01841 0.04322 127 4XZ -0.04415 -0.04345 0.02220 -0.05533 0.07331 128 4YZ 0.10900 0.10198 0.05818 0.02561 0.02190 129 13 C 1S 0.00952 0.01853 -0.02593 0.02388 -0.05652 130 2S 0.09288 0.15754 -0.27693 0.31143 -0.79782 131 2PX -0.06607 -0.06318 0.00984 -0.09413 0.13886 132 2PY 0.02692 -0.01827 0.02937 0.08025 0.00843 133 2PZ -0.00181 -0.05812 -0.01788 -0.12723 0.06018 134 3S -0.02012 -0.21905 0.75307 -0.33153 2.39556 135 3PX 0.30379 0.21503 0.06213 0.48503 -0.33060 136 3PY -0.19316 -0.21767 0.01146 0.17171 0.02801 137 3PZ -0.12976 0.05415 0.04627 0.03014 -0.54045 138 4XX -0.07752 0.02900 -0.04002 0.01908 -0.01141 139 4YY 0.07701 0.07458 -0.09392 0.05115 0.07609 140 4ZZ 0.01736 -0.07142 0.08975 -0.02700 -0.13654 141 4XY -0.34766 -0.11952 -0.01176 0.29250 -0.08526 142 4XZ 0.00304 0.01662 0.06027 -0.10322 0.08445 143 4YZ 0.04390 0.02845 -0.01463 -0.17313 -0.04458 144 14 H 1S -0.02574 0.06363 -0.01718 0.02107 -0.21164 145 2S -0.01665 -0.17562 -0.27367 -0.14405 -0.02018 146 15 H 1S 0.06830 0.11962 -0.07234 0.15618 -0.10285 147 2S 0.13454 0.09677 -0.12928 0.13971 -0.25422 148 16 C 1S 0.00880 -0.02545 0.02696 0.03016 0.00203 149 2S 0.41953 -0.33647 0.36889 0.37272 0.40694 150 2PX 0.10710 -0.07096 0.09370 0.07627 0.16266 151 2PY -0.13224 -0.12436 0.02065 -0.20247 0.03707 152 2PZ -0.13125 0.00217 -0.05241 -0.02273 -0.15170 153 3S -0.53897 1.29372 -1.27377 -1.69739 -1.24929 154 3PX 0.28848 0.31458 -0.02202 0.39301 0.04307 155 3PY 0.78928 0.48382 -0.05964 1.65358 0.45024 156 3PZ 0.31822 -0.04897 0.20991 0.25330 -0.24230 157 4XX -0.09903 -0.05246 0.05739 0.16653 -0.08652 158 4YY -0.02521 -0.06900 0.03109 -0.04867 0.09512 159 4ZZ 0.15452 0.10310 -0.07709 -0.06659 -0.08286 160 4XY 0.16886 0.09458 0.02257 -0.19884 0.24721 161 4XZ -0.04900 -0.02815 0.01688 0.00560 0.08639 162 4YZ -0.07103 0.00290 -0.07005 -0.12814 -0.08978 163 17 H 1S -0.13509 -0.18794 0.12369 -0.10082 -0.04527 164 2S -0.26290 -0.39131 0.17457 -0.51288 0.01653 165 18 C 1S -0.01137 -0.00043 -0.00311 -0.03316 -0.00066 166 2S -0.20509 -0.05097 0.04543 -0.49735 -0.05984 167 2PX 0.04581 -0.07094 0.14649 -0.00043 -0.08438 168 2PY 0.02956 0.06382 -0.07757 -0.02019 -0.02620 169 2PZ -0.01601 0.04304 -0.05671 -0.06288 0.03650 170 3S 0.74515 -0.55375 1.02457 2.97787 0.70776 171 3PX 0.19116 -0.05085 0.12916 1.35546 0.03511 172 3PY 0.07076 -0.01754 -0.02574 -1.60168 0.15711 173 3PZ 0.00604 -0.02004 0.18492 1.21430 -0.11418 174 4XX 0.00444 0.07384 -0.16901 -0.16979 0.07444 175 4YY -0.06047 0.00173 0.01273 -0.01356 0.04253 176 4ZZ 0.05104 -0.08250 0.13672 0.18662 -0.10911 177 4XY 0.11859 -0.17416 0.24620 0.00440 -0.19393 178 4XZ -0.05296 -0.00458 0.06756 -0.02131 0.17257 179 4YZ -0.18172 0.16667 -0.16468 0.10992 0.13943 180 19 H 1S -0.07060 0.04293 -0.01705 0.35525 -0.23166 181 2S -0.08602 0.04340 -0.05266 0.62036 -0.14293 182 20 C 1S -0.00019 -0.00875 0.01657 -0.01004 -0.00534 183 2S -0.15942 -0.11842 0.11403 -0.13209 -0.01947 184 2PX -0.01675 0.00704 0.00984 -0.07280 0.02796 185 2PY -0.03705 0.07274 -0.06356 0.04978 -0.11467 186 2PZ 0.10713 0.00508 -0.00649 0.01586 0.02823 187 3S 0.12910 0.04029 -0.07971 1.29477 -0.37542 188 3PX -0.51811 0.14499 -0.36943 -0.36714 -0.34654 189 3PY 0.32875 -0.57204 0.74050 0.76786 0.20224 190 3PZ -0.35818 -0.04688 -0.14295 -0.28938 -0.50619 191 4XX 0.05452 0.08411 0.08840 -0.15005 -0.12281 192 4YY -0.05031 0.00032 0.00419 -0.11266 0.00053 193 4ZZ 0.01802 -0.09098 -0.07245 0.29504 0.06134 194 4XY 0.29595 0.04305 -0.01110 -0.06107 -0.04458 195 4XZ 0.02191 -0.01395 0.00186 -0.09375 0.11942 196 4YZ -0.12824 0.02095 -0.01625 -0.02522 -0.07679 197 21 H 1S 0.14660 -0.08332 0.20848 0.14481 0.05776 198 2S 0.18865 -0.29270 0.34230 0.17220 0.25573 199 22 C 1S -0.00021 -0.01457 0.01699 0.01475 0.01224 200 2S -0.02638 -0.26172 0.35395 0.15836 0.14916 201 2PX -0.03263 -0.08522 0.16178 -0.02971 -0.11511 202 2PY -0.02493 -0.02216 0.03650 -0.08915 0.02532 203 2PZ -0.06865 0.00901 -0.04952 0.08603 0.03879 204 3S -0.61013 0.68684 -1.12546 -2.72232 -0.67226 205 3PX 0.16466 0.52248 -0.70924 -0.76337 -0.25871 206 3PY 0.43891 0.65654 -0.72482 -0.98023 -0.25646 207 3PZ 0.13095 0.30505 -0.33268 -0.50071 -0.17324 208 4XX 0.00980 -0.02186 -0.16147 0.16791 0.23070 209 4YY 0.01442 -0.06599 0.08318 -0.07520 -0.04413 210 4ZZ -0.02447 0.07657 0.06071 -0.08889 -0.17951 211 4XY -0.11906 0.16762 -0.21064 0.00748 0.20750 212 4XZ -0.05955 -0.02033 0.11270 -0.16955 0.03862 213 4YZ 0.13430 -0.18011 0.15183 -0.01847 -0.19027 214 23 H 1S 0.20277 0.15237 -0.10117 0.00386 -0.12143 215 2S 0.26394 0.25759 -0.29678 -0.23020 -0.06896 141 142 143 144 145 V V V V V Eigenvalues -- 1.56083 1.61047 1.64448 1.67284 1.69990 1 1 C 1S -0.03012 -0.00703 0.00834 -0.02827 0.00057 2 2S -0.44941 -0.26573 -0.13252 -0.55405 -0.13486 3 2PX 0.12586 -0.00245 0.02079 0.24077 -0.08235 4 2PY 0.00768 0.00613 -0.05135 -0.04073 -0.10956 5 2PZ 0.06418 -0.06748 -0.06227 0.06361 -0.04586 6 3S 3.89784 1.59033 0.19433 3.02650 0.21203 7 3PX -0.58090 0.40821 0.55647 -0.28863 0.48291 8 3PY 1.56147 0.36885 -0.32252 1.92736 0.03655 9 3PZ -0.32182 0.45972 0.42185 0.25997 -0.05200 10 4XX -0.15527 -0.04072 0.08594 0.05851 -0.13194 11 4YY 0.04922 0.01371 0.00192 0.01455 0.08663 12 4ZZ 0.15236 0.07206 -0.08174 -0.01540 0.03523 13 4XY 0.02291 0.12279 -0.04236 -0.10679 0.13527 14 4XZ 0.04174 -0.12357 -0.01050 -0.07481 0.18276 15 4YZ -0.04729 0.02852 0.02035 -0.05620 0.03411 16 2 C 1S 0.03499 -0.02199 -0.03758 -0.00304 0.03109 17 2S 0.34558 -0.02973 -0.51451 0.13386 0.40783 18 2PX -0.01803 0.09020 0.03159 -0.21187 -0.02255 19 2PY 0.00346 0.03861 0.05280 0.19203 -0.14674 20 2PZ -0.06908 0.10065 -0.08783 -0.06294 -0.08729 21 3S -2.79838 0.19314 1.60136 -2.04570 -1.63664 22 3PX -1.17702 -0.54252 -0.04464 -0.32665 0.67195 23 3PY 0.03017 -0.50646 -0.18916 -0.99353 -0.10320 24 3PZ 0.08320 -0.37667 0.11911 -0.20945 0.96215 25 4XX 0.01572 -0.09972 -0.13450 0.00923 -0.08699 26 4YY 0.02249 0.03669 -0.07199 -0.08672 0.05463 27 4ZZ -0.04635 0.05262 0.16065 -0.00248 0.02547 28 4XY 0.05713 0.07215 -0.35096 -0.03816 -0.08493 29 4XZ -0.02947 -0.12599 -0.11690 0.11890 -0.04100 30 4YZ 0.02525 -0.05778 0.05700 -0.02871 0.17342 31 3 C 1S -0.02621 -0.00529 -0.00898 0.00824 -0.02726 32 2S -0.06171 -0.17857 -0.23015 -0.43448 -0.42820 33 2PX -0.10221 0.18983 -0.06330 0.13260 0.22605 34 2PY 0.01172 0.03325 -0.03666 -0.05464 0.09729 35 2PZ 0.15521 0.02130 -0.17673 -0.07808 0.09871 36 3S 2.15339 1.19821 0.35650 1.78050 1.93217 37 3PX 1.55432 0.19706 0.70416 0.32786 -0.49099 38 3PY -0.03050 0.11560 0.26107 -0.81043 -0.54505 39 3PZ -0.34476 0.28286 0.64155 0.26140 -0.80245 40 4XX -0.06384 -0.03898 -0.13004 0.17890 -0.11665 41 4YY 0.06786 -0.00355 -0.02141 -0.11983 0.08883 42 4ZZ -0.02804 0.13104 0.11543 0.03308 0.02661 43 4XY 0.07476 -0.07824 0.35848 0.08555 0.07288 44 4XZ 0.08651 -0.27686 -0.09847 -0.08971 -0.16769 45 4YZ 0.05756 0.03309 -0.12576 0.09768 0.11333 46 4 C 1S 0.03283 0.00675 0.01125 0.02344 0.00867 47 2S 0.42561 0.13131 -0.13707 0.55235 0.03556 48 2PX -0.11736 -0.07825 0.05473 -0.02689 -0.23153 49 2PY -0.00463 -0.06187 0.06193 -0.07733 0.01612 50 2PZ -0.04585 -0.06238 -0.04986 0.04089 -0.10128 51 3S -3.71514 -0.52723 0.43239 -3.36578 0.14864 52 3PX 0.42376 0.52335 0.53133 -0.58869 0.71526 53 3PY 1.67390 0.78869 0.56134 1.40227 0.64026 54 3PZ 0.36709 0.26636 0.34606 -0.67162 0.46097 55 4XX 0.22177 -0.04422 0.04708 -0.03103 0.07666 56 4YY -0.08014 -0.01533 0.03660 -0.04828 -0.02051 57 4ZZ -0.18484 0.06796 -0.06617 0.03925 -0.09904 58 4XY 0.07480 -0.16560 0.06158 0.17111 -0.10168 59 4XZ -0.05859 -0.14921 -0.00124 0.07498 0.09168 60 4YZ -0.13272 -0.04874 -0.01456 0.14448 -0.16529 61 5 C 1S -0.04225 -0.00181 0.00623 -0.04512 -0.00169 62 2S -0.84181 -0.18164 0.10464 -0.60592 -0.30220 63 2PX 0.15092 0.05935 0.00552 0.06123 0.14454 64 2PY 0.04022 -0.07928 0.02839 0.10926 -0.08401 65 2PZ 0.08370 0.02850 0.02955 0.01138 0.06025 66 3S 5.22216 0.80521 -0.73254 4.85574 0.60854 67 3PX -2.47702 -0.57861 0.22074 -2.31943 -0.59059 68 3PY -2.58276 -0.53762 -0.16354 -1.65513 -0.73191 69 3PZ -1.53107 -0.33651 0.10974 -1.37744 -0.32422 70 4XX -0.03263 0.02779 -0.00185 -0.04775 0.14371 71 4YY 0.01356 -0.09270 0.01679 0.09631 -0.06548 72 4ZZ 0.02590 0.09825 -0.00483 -0.01900 -0.07773 73 4XY 0.05442 -0.01098 0.03647 0.10588 -0.09788 74 4XZ -0.01347 -0.01826 0.11272 -0.12827 0.16130 75 4YZ -0.04335 -0.06680 0.09288 0.08873 -0.09272 76 6 C 1S 0.04231 0.01692 0.00225 0.03558 0.00814 77 2S 0.80809 0.17398 -0.02494 0.80018 -0.04692 78 2PX -0.13780 0.01270 0.04742 -0.15688 0.04650 79 2PY 0.03974 0.09428 -0.03771 -0.07881 0.06656 80 2PZ -0.08713 0.01111 0.05521 -0.06362 0.01773 81 3S -5.19875 -1.64087 -0.26149 -4.62268 -0.90072 82 3PX 2.45898 0.58286 -0.07768 2.51559 0.29018 83 3PY -2.47555 -0.24159 0.45644 -1.67309 -0.47896 84 3PZ 1.49289 0.32754 -0.06069 1.46916 0.24751 85 4XX 0.05048 0.03955 -0.02232 -0.06975 0.12999 86 4YY -0.01964 -0.08860 0.01419 0.05338 -0.05135 87 4ZZ -0.04252 0.07068 0.02045 -0.02597 -0.07974 88 4XY 0.05817 0.02779 -0.04168 -0.08882 0.12373 89 4XZ -0.01676 -0.03249 0.11861 -0.02584 0.19034 90 4YZ -0.01078 0.05620 -0.08668 -0.06119 0.07321 91 7 H 1S 0.18621 -0.15970 -0.13929 -0.04269 0.34904 92 2S 0.17994 -0.30254 -0.12459 -0.05488 0.58200 93 8 H 1S -0.15658 -0.00516 0.04710 0.10214 -0.21205 94 2S -0.15559 -0.05516 0.27091 -0.00950 -0.41066 95 9 H 1S 0.40481 0.12806 -0.08682 0.23103 0.14557 96 2S 0.90809 0.21395 0.01917 0.75115 0.26700 97 10 H 1S -0.36303 0.01446 -0.02999 -0.36891 -0.05816 98 2S -0.86849 -0.10556 0.14761 -0.77253 -0.16927 99 11 O 1S -0.00508 0.01530 0.01793 -0.00816 0.00853 100 2S -0.11345 0.23899 0.39667 -0.24134 0.18389 101 2PX -0.08588 0.07008 -0.05869 -0.09146 0.06314 102 2PY 0.04340 -0.05828 -0.05862 0.07110 -0.02822 103 2PZ 0.00516 0.03045 0.00956 -0.08962 0.08933 104 3S 0.15244 -0.80726 -1.21068 0.47026 -0.69758 105 3PX 0.06014 -0.10840 0.02360 0.18588 -0.20575 106 3PY -0.23594 0.21096 0.39941 -0.33719 0.18955 107 3PZ -0.01407 -0.09284 -0.10465 0.21454 -0.20902 108 4XX 0.10106 0.05298 0.14293 -0.04880 0.13825 109 4YY 0.00788 0.07154 0.14184 -0.05870 0.07709 110 4ZZ -0.17946 0.06618 -0.04438 -0.02830 -0.10566 111 4XY -0.05525 0.11005 -0.09098 -0.08530 0.00317 112 4XZ 0.02228 -0.10142 0.01621 0.05309 0.06458 113 4YZ 0.07589 0.04964 -0.07415 -0.07130 0.06560 114 12 O 1S 0.00796 0.01253 0.00965 -0.00606 0.00347 115 2S 0.19556 0.28181 0.23230 0.03544 0.04284 116 2PX 0.05377 0.03121 -0.05517 -0.08671 0.11433 117 2PY 0.07726 0.10581 0.04524 0.05407 -0.02973 118 2PZ 0.02428 0.03971 0.00995 -0.01105 0.01582 119 3S -0.37693 -0.69979 -0.68353 0.34488 -0.21520 120 3PX -0.00840 -0.05164 0.01099 0.13281 -0.20111 121 3PY -0.31477 -0.32176 -0.22946 -0.10030 -0.08074 122 3PZ -0.01074 -0.13749 -0.10923 0.00052 -0.03091 123 4XX -0.06741 0.04060 0.13199 -0.00338 -0.02656 124 4YY 0.02796 0.06621 0.09150 0.01199 -0.02434 125 4ZZ 0.16679 0.09182 -0.07993 -0.01820 0.06388 126 4XY -0.01885 -0.08728 0.08158 0.08537 -0.12350 127 4XZ -0.02958 -0.08460 0.03515 0.00655 0.12157 128 4YZ 0.00950 -0.03051 0.07179 0.05734 0.03437 129 13 C 1S 0.00078 -0.07876 0.05094 -0.00001 0.02650 130 2S -0.09945 -0.92474 0.68349 0.04358 0.35269 131 2PX -0.02109 0.01861 0.10167 0.01158 0.02977 132 2PY 0.01480 0.02332 -0.06034 0.06774 0.09117 133 2PZ 0.04710 -0.08989 -0.17555 -0.00183 -0.04110 134 3S 0.01892 3.41620 -1.45527 -0.13806 -0.99060 135 3PX 0.29464 -0.24210 -0.31465 -0.13009 -0.15749 136 3PY -0.27424 -0.09274 -0.04603 -0.34084 -0.02339 137 3PZ -0.04906 -0.37056 0.57752 0.06520 0.23105 138 4XX 0.00863 0.03710 -0.06464 0.00677 -0.03118 139 4YY -0.00867 0.20425 0.11336 0.02114 -0.05752 140 4ZZ -0.00431 -0.29877 -0.03180 -0.03017 0.08729 141 4XY 0.15632 -0.10104 -0.11007 -0.08935 0.05401 142 4XZ -0.03816 -0.05977 0.04142 0.01360 0.05192 143 4YZ -0.11432 0.04049 -0.01309 0.23513 0.11835 144 14 H 1S -0.02927 -0.18664 0.22413 -0.00528 0.14035 145 2S -0.12977 -0.30417 0.21330 0.10024 0.05613 146 15 H 1S 0.06922 -0.26906 0.16129 -0.03487 0.06651 147 2S 0.07891 -0.33412 -0.18666 -0.01124 0.00225 148 16 C 1S -0.03186 0.05174 -0.02224 -0.01264 0.00334 149 2S -0.26455 0.36352 -0.18802 -0.41528 0.00095 150 2PX 0.08470 -0.07865 0.03102 -0.19630 -0.09246 151 2PY -0.00607 0.05386 -0.13425 -0.03476 -0.10992 152 2PZ 0.01589 0.04170 0.04546 0.08140 0.02731 153 3S 0.38386 -1.82566 0.87898 1.49612 0.78663 154 3PX 0.27628 -0.12662 -0.03441 0.16294 0.13786 155 3PY 0.63214 -0.22155 0.04356 -0.31439 0.24002 156 3PZ 0.07855 -0.63039 0.01071 -0.09522 0.25699 157 4XX -0.21973 0.04759 -0.11189 0.18302 0.19385 158 4YY -0.03089 -0.15259 -0.10609 -0.08331 0.03169 159 4ZZ 0.17575 0.18620 0.18346 -0.04759 -0.18636 160 4XY -0.13615 -0.04585 -0.09381 0.09107 0.01558 161 4XZ 0.14261 -0.18828 0.04110 -0.17840 -0.12395 162 4YZ 0.05649 0.12814 -0.03828 0.11626 -0.02582 163 17 H 1S -0.21459 0.40585 -0.00006 -0.01732 -0.10742 164 2S -0.28621 0.35661 -0.17867 -0.09718 -0.23358 165 18 C 1S -0.02388 0.00919 -0.00909 0.01868 0.02300 166 2S -0.36594 0.16090 -0.22339 0.24165 0.35832 167 2PX -0.12462 0.06376 -0.02745 0.04660 0.11302 168 2PY -0.03942 -0.01151 0.00527 0.03112 0.06566 169 2PZ -0.00309 0.10785 0.05793 0.00839 -0.00457 170 3S 2.03669 -0.27461 0.30963 -1.76273 -1.58366 171 3PX 0.96109 -0.21052 0.33904 -0.86912 -0.61722 172 3PY -1.21188 0.39784 -0.62399 0.94083 0.62610 173 3PZ 0.73818 -0.16494 0.25389 -0.71070 -0.41817 174 4XX 0.13309 0.04394 0.06297 -0.04962 -0.09886 175 4YY 0.00902 0.01045 -0.00374 -0.01160 0.00541 176 4ZZ -0.12893 -0.02763 -0.05779 0.04226 0.09633 177 4XY -0.04653 -0.07458 0.03484 0.00590 -0.00963 178 4XZ -0.10345 -0.07257 -0.24227 0.08277 0.07299 179 4YZ -0.05870 0.13036 0.05121 0.04226 0.07704 180 19 H 1S 0.18800 -0.00944 0.31489 -0.17523 -0.07253 181 2S 0.46113 -0.17573 0.19500 -0.39842 -0.18765 182 20 C 1S -0.00103 0.04834 0.02309 0.01091 -0.02504 183 2S 0.10135 0.64059 0.34605 0.27811 -0.39397 184 2PX -0.00935 0.09117 0.04480 0.15142 -0.04650 185 2PY -0.07211 -0.05220 0.18203 -0.06700 0.03737 186 2PZ -0.04753 -0.10172 -0.03108 -0.02193 0.05022 187 3S 0.46511 -2.39281 -0.25515 -1.35544 0.58043 188 3PX -0.47984 -0.37074 -0.07245 -0.09639 0.36749 189 3PY 0.69789 -0.16887 -0.25336 -0.26866 -0.20805 190 3PZ -0.32035 -0.28426 0.30256 0.17878 0.05762 191 4XX 0.07774 0.07677 0.10404 -0.14860 -0.14125 192 4YY 0.08281 -0.08737 -0.04711 0.10341 0.00961 193 4ZZ -0.14334 0.01810 -0.02698 -0.01526 0.11853 194 4XY -0.16209 0.03933 0.09586 0.14805 0.08332 195 4XZ -0.04812 0.01271 -0.02972 0.17005 0.00118 196 4YZ -0.00123 0.05960 0.07740 0.04228 0.10194 197 21 H 1S 0.05343 0.35957 0.09423 -0.00332 -0.09051 198 2S 0.30549 0.30468 -0.16381 0.06807 -0.20941 199 22 C 1S 0.02112 0.00670 0.00612 -0.02076 -0.01997 200 2S 0.25259 0.08304 0.03768 -0.26773 -0.28758 201 2PX 0.00277 0.03750 0.07044 -0.04431 -0.04204 202 2PY -0.08278 0.05491 -0.02812 0.03850 0.02633 203 2PZ -0.02887 0.03534 0.03838 -0.00818 0.03095 204 3S -2.31049 0.42208 -0.45007 1.86193 1.43361 205 3PX -1.01691 0.07294 0.05671 0.93696 0.73109 206 3PY -1.11840 0.01853 -0.02590 0.96232 0.96049 207 3PZ -0.58629 0.05623 0.03120 0.52244 0.38589 208 4XX -0.04577 -0.03720 -0.06120 0.07491 0.06841 209 4YY -0.02849 -0.03007 -0.04309 0.03540 0.04421 210 4ZZ 0.07299 0.08326 0.11408 -0.10880 -0.09722 211 4XY 0.07186 0.03524 -0.05166 -0.04442 -0.05134 212 4XZ 0.07471 -0.00326 -0.10368 -0.04249 -0.17909 213 4YZ 0.01993 -0.15060 -0.10111 0.01681 0.04979 214 23 H 1S -0.25357 0.03173 0.18885 0.17439 0.22719 215 2S -0.38067 -0.02431 0.03688 0.36832 0.31630 146 147 148 149 150 V V V V V Eigenvalues -- 1.71624 1.74822 1.77488 1.80826 1.81074 1 1 C 1S 0.01215 -0.02086 -0.00530 -0.00423 -0.00213 2 2S 0.27002 -0.40460 -0.16715 -0.22905 -0.00043 3 2PX 0.13988 0.08875 0.00200 -0.02936 -0.10340 4 2PY 0.06132 -0.17084 -0.04542 -0.02521 0.02271 5 2PZ 0.07423 0.03280 -0.01238 0.00113 -0.00546 6 3S -1.84484 -0.77204 0.71519 1.15968 0.30179 7 3PX -0.69852 -0.89638 -0.15821 -0.23209 0.89843 8 3PY -0.70164 2.35666 0.29855 0.30202 0.17549 9 3PZ -0.75808 -0.21756 0.01802 -0.01716 0.81235 10 4XX -0.15111 0.10955 -0.05786 0.10603 -0.02432 11 4YY -0.00851 -0.07863 -0.00022 -0.06530 -0.03866 12 4ZZ 0.16472 -0.00641 0.06204 -0.03893 0.07538 13 4XY -0.07607 -0.08970 -0.02328 0.07990 0.06480 14 4XZ 0.00295 0.10994 0.10233 0.08223 -0.02535 15 4YZ -0.19501 -0.12865 0.02554 0.06217 0.18795 16 2 C 1S 0.02985 -0.00974 -0.00479 0.01690 -0.02800 17 2S 0.19982 -0.28338 -0.01636 0.36344 -0.24839 18 2PX -0.06717 -0.13478 0.02274 0.10527 0.08930 19 2PY 0.04182 -0.00050 0.03541 0.10563 -0.09225 20 2PZ -0.07631 -0.06293 0.01071 0.07273 -0.05194 21 3S -0.59820 0.03062 -0.14619 -0.94423 0.89210 22 3PX 0.69800 -0.38713 -0.44160 -0.60247 -0.08112 23 3PY 0.14479 0.40448 0.08397 0.13874 -0.45775 24 3PZ 0.97736 -0.11957 -0.26558 -0.55500 -0.06134 25 4XX 0.02261 0.08347 -0.06730 0.04144 -0.01701 26 4YY -0.12149 -0.06141 -0.06394 -0.10278 0.00132 27 4ZZ 0.16964 -0.06279 0.12980 0.09123 0.01424 28 4XY -0.10862 0.02170 -0.00248 -0.12816 -0.01564 29 4XZ -0.04289 0.09893 0.03175 -0.11151 -0.01996 30 4YZ -0.00023 -0.08746 -0.13067 -0.03725 0.28267 31 3 C 1S -0.03625 0.03762 0.01212 0.04356 -0.02643 32 2S -0.35475 0.58876 0.08830 0.32505 -0.51211 33 2PX -0.10519 0.11016 0.03498 -0.01409 -0.01840 34 2PY -0.19059 -0.12393 -0.01023 -0.03770 0.03000 35 2PZ 0.09978 0.07358 -0.08745 -0.05690 -0.05002 36 3S 0.60225 -1.30980 -0.19113 -1.58198 1.69020 37 3PX -0.99201 0.14034 0.38213 -0.10809 0.58062 38 3PY 0.43112 0.36492 -0.05365 -0.33929 0.10939 39 3PZ -0.96450 -0.09414 0.56616 0.22357 -0.00739 40 4XX -0.10128 0.01244 -0.07353 0.19343 0.17554 41 4YY -0.05585 0.00729 -0.08518 -0.15421 -0.00831 42 4ZZ 0.12682 0.04150 0.19380 0.04855 -0.13140 43 4XY 0.08687 0.05062 -0.01540 0.02039 -0.03441 44 4XZ 0.02604 -0.15686 -0.00961 -0.08763 0.09135 45 4YZ 0.24140 0.02591 0.09129 0.00950 -0.30574 46 4 C 1S -0.01964 0.01022 0.00634 -0.00327 0.01500 47 2S -0.51740 0.26701 0.12188 -0.14953 0.31875 48 2PX 0.21920 -0.00868 -0.04559 0.02999 -0.01022 49 2PY 0.00914 -0.14737 0.00948 0.10743 -0.05098 50 2PZ 0.04146 0.01847 -0.01116 0.04668 0.04427 51 3S 2.30064 0.78836 -0.59929 -0.56364 -1.06830 52 3PX -0.48329 0.00915 0.16305 -0.87575 0.06084 53 3PY -1.21087 1.37514 0.45849 -1.13843 1.21953 54 3PZ 0.31848 -0.05981 -0.10954 -0.56573 0.29428 55 4XX 0.18275 -0.02411 -0.15261 0.03771 -0.03329 56 4YY -0.06797 0.02211 0.02725 -0.03090 0.03449 57 4ZZ -0.05302 -0.02047 0.10823 0.01801 -0.02382 58 4XY 0.09790 -0.04942 -0.00097 0.05062 0.15991 59 4XZ -0.14548 -0.10815 0.12353 0.04230 -0.14302 60 4YZ 0.02851 -0.09169 0.00377 0.06923 -0.09420 61 5 C 1S 0.01928 0.00774 -0.00606 -0.00703 -0.00852 62 2S 0.44681 0.06252 -0.10571 -0.04475 0.03810 63 2PX -0.08148 0.02045 0.01414 -0.03618 -0.09587 64 2PY 0.04085 -0.08481 0.01060 0.01483 0.03024 65 2PZ -0.00531 0.01469 0.01446 -0.04268 -0.04864 66 3S -2.11997 0.20687 0.60487 0.38632 0.59508 67 3PX 1.30915 -0.15585 -0.26786 -0.05636 -0.44546 68 3PY 0.58076 0.11900 -0.19887 0.60587 -0.40803 69 3PZ 0.65484 -0.09266 -0.19774 0.01630 -0.41683 70 4XX -0.15719 0.01820 -0.10207 0.02567 -0.24026 71 4YY 0.05054 -0.01932 0.00661 0.03635 -0.00583 72 4ZZ 0.08338 -0.01358 0.09457 -0.05987 0.27474 73 4XY 0.12236 0.00397 0.03005 -0.07461 0.06930 74 4XZ -0.04567 0.01391 0.13920 -0.03624 -0.01912 75 4YZ 0.01940 0.03451 -0.07035 -0.04668 -0.06294 76 6 C 1S -0.02062 -0.00994 0.00199 0.00644 0.01425 77 2S -0.17042 -0.03554 0.01248 -0.07129 0.04765 78 2PX -0.03157 -0.01478 0.01954 0.05655 0.02621 79 2PY -0.06351 -0.09317 -0.00136 0.07624 0.00416 80 2PZ -0.02492 -0.01919 0.01775 0.04673 0.05157 81 3S 2.33657 0.11997 -0.47703 0.11629 -1.29541 82 3PX -0.95452 0.31347 0.21742 0.06717 0.46360 83 3PY 0.26929 -0.26445 -0.16260 0.04962 0.24587 84 3PZ -0.58623 0.17496 0.05112 0.01379 0.15674 85 4XX -0.09203 -0.02283 -0.09477 -0.00570 -0.24819 86 4YY 0.06526 0.06894 0.00647 0.00778 -0.04988 87 4ZZ 0.05421 -0.03787 0.07368 -0.02977 0.28249 88 4XY -0.11291 -0.03764 -0.03086 0.11649 -0.00641 89 4XZ -0.11954 -0.03084 0.12477 0.05635 0.11297 90 4YZ -0.08624 0.00309 0.08524 0.06605 0.07050 91 7 H 1S 0.32635 -0.01527 -0.03424 0.02946 -0.30504 92 2S 0.43881 0.01274 -0.12512 -0.13541 -0.08607 93 8 H 1S -0.32273 0.15553 0.15357 0.25204 -0.25926 94 2S -0.57150 0.00002 0.24254 0.26891 -0.14886 95 9 H 1S -0.16816 -0.03681 0.00626 -0.00793 0.14374 96 2S -0.31671 -0.01404 0.07724 -0.11743 0.18102 97 10 H 1S 0.00567 -0.08157 -0.02547 0.05728 0.06722 98 2S 0.21404 -0.10216 -0.04546 -0.01875 -0.02093 99 11 O 1S -0.00196 0.03537 0.00393 -0.02404 0.01475 100 2S 0.06042 0.71556 0.03853 -0.53419 0.19828 101 2PX -0.08693 0.01065 0.02307 0.00962 -0.07696 102 2PY -0.10768 -0.10256 0.03043 0.06965 0.03868 103 2PZ -0.01352 0.05525 0.00337 -0.03068 0.03082 104 3S 0.12873 -2.32960 -0.23531 1.76376 -0.86844 105 3PX 0.18402 0.05374 -0.04080 0.05298 0.12822 106 3PY 0.11408 0.70318 0.02202 -0.51972 0.16315 107 3PZ -0.01549 -0.11615 0.00458 0.17248 -0.10433 108 4XX 0.04228 0.10629 -0.45190 0.12571 -0.05603 109 4YY 0.00683 0.25644 0.00938 -0.19614 0.12698 110 4ZZ -0.00121 0.06344 0.46393 -0.21997 0.04737 111 4XY -0.09400 0.03110 0.10876 -0.02803 -0.15636 112 4XZ 0.01449 -0.26479 0.37807 -0.02058 -0.19727 113 4YZ -0.02891 0.10982 0.01902 -0.00938 0.14274 114 12 O 1S -0.00093 -0.05564 -0.00024 0.00211 -0.00044 115 2S -0.07395 -1.06311 -0.00653 0.05603 0.01986 116 2PX -0.03659 -0.02705 0.00756 0.04435 0.03059 117 2PY -0.01525 -0.12172 -0.00171 0.06266 0.02140 118 2PZ -0.09899 -0.07820 0.01696 0.03456 0.09234 119 3S 0.14897 3.60004 0.02909 -0.13665 -0.00053 120 3PX 0.17448 -0.01507 0.00502 -0.03534 -0.17020 121 3PY 0.13306 1.05049 -0.01670 -0.09397 -0.02302 122 3PZ 0.23767 0.25395 -0.02549 -0.03948 -0.22349 123 4XX -0.20459 -0.06963 -0.28900 0.22450 -0.14893 124 4YY -0.04883 -0.37154 -0.01725 -0.00847 0.03493 125 4ZZ 0.22676 -0.20111 0.30284 -0.16273 0.12674 126 4XY -0.05571 0.09312 -0.09182 -0.04547 -0.05743 127 4XZ 0.00176 0.26377 0.31383 0.00959 0.13095 128 4YZ 0.08699 0.11953 -0.01656 -0.05742 -0.19576 129 13 C 1S -0.02221 -0.00389 0.01116 0.00951 0.02324 130 2S -0.18343 0.01942 0.24387 0.30201 0.40701 131 2PX 0.02227 0.00043 0.04880 -0.03174 0.00545 132 2PY 0.03834 0.04852 -0.04381 0.01360 0.02538 133 2PZ -0.06749 -0.00746 -0.02315 -0.06472 -0.05263 134 3S 0.81372 -0.06792 -0.61420 -0.88597 -1.21896 135 3PX 0.34543 0.20158 -0.11417 0.71212 0.42579 136 3PY 0.23129 0.03472 -0.02568 0.03291 -0.04827 137 3PZ -0.08598 -0.00085 0.12792 0.17856 0.25960 138 4XX 0.04981 0.05335 0.02463 0.07151 0.03667 139 4YY 0.10661 0.00184 -0.03236 0.09014 0.02148 140 4ZZ -0.17295 -0.06674 -0.00016 -0.19179 -0.07037 141 4XY 0.04577 0.12873 -0.03387 -0.04239 0.05487 142 4XZ -0.04451 0.00675 0.04204 0.06852 0.04736 143 4YZ -0.10010 0.08353 -0.02075 -0.04563 0.07696 144 14 H 1S -0.18706 -0.06606 -0.02227 -0.16054 -0.06233 145 2S -0.11218 -0.06238 0.18455 -0.18421 0.03896 146 15 H 1S 0.03979 0.05110 0.05550 0.27494 0.21069 147 2S -0.03878 0.06560 -0.00124 0.24127 0.11657 148 16 C 1S 0.05063 -0.01040 -0.01040 -0.00666 -0.01154 149 2S 0.82742 -0.07436 -0.24323 0.00576 -0.05240 150 2PX 0.14457 0.02838 -0.10147 -0.09215 0.09634 151 2PY -0.00136 -0.00543 -0.01656 -0.09660 -0.00944 152 2PZ -0.07539 0.06655 0.04483 -0.03790 0.04867 153 3S -1.83693 0.23202 0.46366 0.42119 0.63769 154 3PX -0.79934 0.01994 0.16052 0.08463 -0.31365 155 3PY -0.12633 -0.06712 -0.05743 0.18374 -0.39660 156 3PZ 0.07364 -0.21062 -0.04908 0.00500 0.13674 157 4XX 0.03380 0.02219 -0.00580 -0.06362 -0.03100 158 4YY 0.02352 0.01124 -0.06331 -0.04246 -0.01863 159 4ZZ -0.05386 0.01123 0.10677 0.15984 0.00970 160 4XY 0.07166 -0.11957 0.02910 0.17320 0.19645 161 4XZ -0.03647 -0.08591 -0.07735 -0.29244 -0.01840 162 4YZ -0.06137 0.14257 -0.02553 -0.03385 0.04727 163 17 H 1S 0.23734 -0.03727 -0.03154 -0.02875 0.01160 164 2S 0.30137 -0.01412 0.00091 -0.14716 0.02810 165 18 C 1S 0.01368 -0.00949 -0.00407 -0.00998 -0.00280 166 2S 0.25242 -0.14100 -0.07477 0.08599 -0.02972 167 2PX 0.04508 -0.04240 -0.04418 -0.00061 -0.01373 168 2PY -0.00762 -0.01321 -0.03212 -0.05125 -0.03205 169 2PZ -0.00208 -0.00967 0.00218 -0.04932 -0.04259 170 3S -0.70961 0.56094 0.41246 0.60579 -0.25402 171 3PX -0.28179 0.19122 0.17205 -0.02913 -0.16339 172 3PY 0.39529 -0.32842 -0.23159 -0.14314 0.20766 173 3PZ -0.25242 0.14697 0.11852 0.08809 -0.15586 174 4XX 0.01876 0.00959 0.10168 -0.10264 -0.07329 175 4YY -0.06094 0.00446 -0.02566 -0.06185 -0.06057 176 4ZZ 0.07135 -0.00142 -0.05438 0.18518 0.11542 177 4XY -0.07211 -0.04835 -0.04084 -0.21097 0.05959 178 4XZ 0.03889 -0.03483 -0.13151 0.01491 0.14819 179 4YZ 0.03977 -0.04923 -0.10031 -0.22622 0.03712 180 19 H 1S -0.11508 0.00036 0.01950 -0.25593 -0.07538 181 2S -0.10627 0.08809 0.07802 0.02887 -0.08484 182 20 C 1S -0.00782 0.00262 0.00552 -0.02165 0.00764 183 2S -0.14550 -0.01311 0.16498 -0.09960 -0.00971 184 2PX -0.03952 -0.03233 -0.01150 -0.07046 0.07986 185 2PY 0.00284 -0.03917 0.03832 0.02560 0.00128 186 2PZ 0.02651 -0.04933 -0.01253 -0.06557 0.01717 187 3S 0.05381 0.23419 0.07514 1.24771 0.09844 188 3PX -0.14800 -0.11126 -0.05900 -0.26717 -0.14314 189 3PY 0.37045 0.12966 -0.01360 0.60530 0.13065 190 3PZ -0.28070 0.06216 0.08636 -0.11987 0.23543 191 4XX -0.06904 -0.02891 0.04743 -0.02900 -0.06711 192 4YY -0.16223 0.05107 0.04315 0.03693 0.00143 193 4ZZ 0.25865 -0.03837 -0.06788 0.02160 0.04151 194 4XY -0.07221 -0.16825 -0.07288 -0.22962 -0.15848 195 4XZ -0.13274 0.04318 -0.07676 -0.18933 0.07694 196 4YZ 0.04161 0.12126 -0.00233 0.06759 0.12100 197 21 H 1S 0.20577 -0.04320 -0.06161 0.01070 0.02215 198 2S 0.16212 0.09261 0.01450 0.09907 -0.00557 199 22 C 1S -0.00677 0.00649 0.00816 0.00915 -0.00440 200 2S -0.16105 0.14587 0.16205 0.28422 0.03418 201 2PX -0.07487 0.00179 0.03326 -0.01188 0.01202 202 2PY 0.07438 -0.02420 -0.01560 0.00311 0.04990 203 2PZ 0.01031 -0.02935 -0.00341 -0.07517 -0.04971 204 3S 0.49446 -0.70056 -0.51563 -1.11917 0.16018 205 3PX 0.16951 -0.33471 -0.27947 -0.65594 0.11902 206 3PY 0.18774 -0.36637 -0.29642 -0.49046 0.07055 207 3PZ 0.01771 -0.15231 -0.17205 -0.31596 0.18326 208 4XX 0.09396 0.01520 0.01295 -0.09129 -0.01036 209 4YY -0.04952 0.00329 -0.01979 -0.02143 -0.04096 210 4ZZ -0.00710 -0.03773 0.01898 0.12159 0.03824 211 4XY 0.02270 0.03754 0.05433 0.21559 -0.07424 212 4XZ -0.15270 0.07225 0.00208 0.04874 0.10746 213 4YZ 0.05445 0.05817 0.05545 0.24356 0.00800 214 23 H 1S 0.02284 -0.13174 -0.11148 -0.32749 0.03684 215 2S 0.01765 -0.10659 -0.09891 -0.15377 0.07706 151 152 153 154 155 V V V V V Eigenvalues -- 1.82540 1.84902 1.85942 1.86393 1.88751 1 1 C 1S 0.00406 0.00935 0.01064 0.00688 -0.00920 2 2S 0.13133 0.16569 0.20867 0.16772 0.10905 3 2PX 0.04388 0.06924 -0.03133 -0.02595 0.04935 4 2PY -0.02966 0.05329 -0.02817 0.05676 0.04858 5 2PZ 0.04408 0.03552 -0.00603 -0.04270 0.10399 6 3S -1.00663 -0.67575 -1.58431 -0.17075 -0.52454 7 3PX -0.36589 -0.80442 0.02267 0.59499 -1.17955 8 3PY 0.65928 -0.50533 0.71619 -0.22677 1.03141 9 3PZ -0.13771 -0.28339 0.29962 -0.06757 -0.44739 10 4XX -0.06772 0.05107 -0.00812 -0.08029 -0.00465 11 4YY 0.03859 -0.03194 0.00019 0.06032 -0.05057 12 4ZZ 0.04860 -0.02894 0.01290 0.00472 0.04606 13 4XY -0.08972 -0.24672 0.10525 0.08475 -0.00226 14 4XZ -0.16107 -0.13667 -0.18750 -0.03414 -0.08053 15 4YZ -0.05177 -0.08948 0.05663 -0.09860 0.01588 16 2 C 1S 0.00050 0.00005 -0.00803 -0.03245 0.03077 17 2S -0.05227 -0.23174 0.23910 -0.44195 0.34015 18 2PX -0.08144 -0.08686 0.09347 0.07219 0.06340 19 2PY -0.06326 0.06917 0.05432 -0.11573 0.01750 20 2PZ -0.03771 -0.07404 0.09525 -0.04724 0.04546 21 3S -0.54591 -0.07421 0.02376 0.94384 -1.34158 22 3PX 0.24977 0.05474 0.20688 -0.24792 -0.43807 23 3PY -0.38360 -0.27348 -0.40911 -0.29014 0.30196 24 3PZ 0.18116 -0.21823 -0.39427 0.19244 -0.33603 25 4XX 0.18854 0.02973 0.01427 -0.21464 -0.08667 26 4YY -0.10113 -0.03399 -0.09751 0.00753 0.14375 27 4ZZ -0.06707 0.01324 0.10932 0.17932 -0.05742 28 4XY 0.02831 -0.00030 0.09176 -0.04780 -0.12314 29 4XZ -0.01929 0.19574 -0.12001 0.05381 -0.19090 30 4YZ 0.20501 0.07805 -0.17610 -0.01999 0.04740 31 3 C 1S -0.02883 -0.01446 0.04461 -0.05534 0.02018 32 2S -0.25733 0.03365 0.53858 -0.57432 0.44029 33 2PX 0.14679 0.10834 -0.10110 0.02813 0.07087 34 2PY 0.00176 0.11203 -0.11051 0.12355 0.07476 35 2PZ -0.01793 0.01703 -0.03038 -0.05226 0.08430 36 3S 1.65811 0.58290 -1.66415 2.45272 -1.50481 37 3PX 0.03689 -0.10882 -0.14277 0.44531 -0.34624 38 3PY -0.20763 -0.28852 -0.58496 0.07842 0.00850 39 3PZ -0.10839 0.13584 0.36498 0.81921 -0.50076 40 4XX -0.07638 0.05344 0.11790 -0.20293 -0.14256 41 4YY -0.00548 0.00316 -0.13673 0.02959 0.14400 42 4ZZ 0.08849 -0.06748 0.02370 0.15271 -0.02870 43 4XY 0.06013 -0.04003 0.11415 -0.01577 0.01957 44 4XZ -0.01292 -0.10108 0.00676 0.02034 -0.22477 45 4YZ -0.01906 -0.18928 0.04486 0.00093 -0.00759 46 4 C 1S 0.00408 -0.01227 -0.01809 0.01724 -0.01635 47 2S 0.03995 -0.08547 -0.47725 0.42366 0.10221 48 2PX -0.10130 -0.11640 0.07275 -0.06229 -0.01596 49 2PY -0.04157 0.02042 0.11018 -0.05859 0.02273 50 2PZ -0.02990 -0.01277 -0.00920 -0.06689 0.08613 51 3S 0.46008 0.81250 2.15771 -1.61964 -1.13544 52 3PX 0.83095 1.03385 -0.54390 1.04145 -0.63222 53 3PY 1.19357 -0.17830 0.40544 1.02838 -2.45317 54 3PZ 0.53080 0.45167 -0.40764 -0.04991 -0.09403 55 4XX 0.05938 -0.07201 0.04494 -0.17151 -0.05384 56 4YY -0.02348 0.02937 0.04400 0.10523 -0.02235 57 4ZZ -0.06944 0.03298 -0.07669 0.01526 0.08353 58 4XY -0.09645 -0.19391 0.06701 -0.11787 -0.09481 59 4XZ 0.07283 0.16260 0.18598 -0.02114 -0.12890 60 4YZ -0.13747 -0.13788 0.02682 0.10886 -0.07001 61 5 C 1S 0.00406 0.01458 0.00276 -0.00779 -0.00528 62 2S -0.15910 -0.04884 0.09187 -0.06872 -0.00675 63 2PX 0.06732 0.12961 0.02986 -0.02310 0.12965 64 2PY -0.04712 -0.02573 -0.05566 0.01660 -0.05634 65 2PZ 0.10244 0.04659 -0.01356 -0.00966 0.06184 66 3S 0.71611 -0.97351 0.18490 0.66470 0.18979 67 3PX -0.26928 0.46064 0.09590 -0.40217 0.62545 68 3PY -1.16126 -0.28718 -0.25701 -0.42254 1.24061 69 3PZ -0.29836 0.41140 0.14865 -0.06420 0.36437 70 4XX -0.15017 0.07095 0.10945 0.25265 0.09485 71 4YY -0.04363 -0.02214 -0.01979 -0.02785 -0.03477 72 4ZZ 0.18463 -0.09666 -0.09069 -0.20696 -0.03298 73 4XY -0.04284 -0.06644 -0.04921 -0.03054 0.32343 74 4XZ 0.14420 0.11124 0.04165 -0.05497 0.27497 75 4YZ -0.05095 -0.00691 -0.02186 0.10745 0.13794 76 6 C 1S -0.00218 -0.01558 -0.00022 0.00188 -0.01315 77 2S 0.18348 0.07334 -0.13601 0.10099 0.00113 78 2PX -0.09662 -0.15010 0.02731 -0.04669 0.09422 79 2PY -0.04931 -0.06354 0.00801 0.00969 0.11392 80 2PZ -0.10734 -0.05485 0.03138 0.00831 0.05161 81 3S -0.93437 0.73881 -0.01295 -0.66014 1.38498 82 3PX 0.23163 -0.44537 -0.12335 0.16850 0.10633 83 3PY -0.91813 -0.04516 -0.49039 -0.20447 -0.76491 84 3PZ 0.19319 -0.47296 -0.18030 0.16609 -0.03482 85 4XX 0.05917 -0.23605 0.00852 0.14357 0.04845 86 4YY -0.00449 0.04346 -0.07405 -0.02203 -0.01315 87 4ZZ -0.03222 0.21255 0.11009 -0.12397 -0.00335 88 4XY -0.01333 -0.09672 -0.01163 0.04356 -0.31618 89 4XZ -0.12131 -0.10162 0.05208 -0.02550 0.22720 90 4YZ -0.01635 0.02611 0.02242 -0.08534 -0.11842 91 7 H 1S -0.03926 -0.19022 -0.03241 -0.16978 0.14906 92 2S 0.12089 -0.19770 -0.11415 -0.12310 -0.03586 93 8 H 1S -0.18463 -0.03097 0.32739 -0.13779 0.06762 94 2S -0.13002 0.13663 0.31400 0.08447 -0.00974 95 9 H 1S 0.14681 -0.03647 0.00263 -0.01477 -0.65199 96 2S 0.25523 -0.07315 0.02231 0.11142 -0.34164 97 10 H 1S -0.05168 0.12306 -0.05519 -0.04422 -0.52863 98 2S -0.18448 0.11939 -0.02452 -0.07168 -0.15551 99 11 O 1S 0.02138 0.00086 0.02218 0.00741 -0.04774 100 2S 0.38705 -0.02870 0.32588 0.07999 -0.88371 101 2PX 0.04706 0.12824 -0.01825 0.07822 0.04499 102 2PY -0.05283 0.02049 -0.00576 0.04242 0.09025 103 2PZ 0.06205 0.06880 -0.02416 -0.08078 0.04973 104 3S -1.47784 -0.03934 -1.37107 -0.45736 3.32366 105 3PX -0.14022 -0.33336 0.14534 -0.23788 -0.09290 106 3PY 0.40117 0.02620 0.42635 0.06446 -0.92498 107 3PZ -0.19581 -0.15950 0.05347 0.09954 0.02815 108 4XX -0.14409 0.35954 0.34279 -0.02264 -0.20294 109 4YY 0.13190 -0.01720 0.06742 0.02071 -0.24958 110 4ZZ 0.24947 -0.35543 -0.20679 0.03722 -0.04918 111 4XY 0.10611 0.13107 -0.00532 0.05804 -0.06992 112 4XZ 0.32024 0.03470 0.29721 -0.28206 -0.08831 113 4YZ 0.11112 0.09337 -0.09620 -0.19278 0.12273 114 12 O 1S -0.01492 0.00360 -0.01902 0.00495 -0.02269 115 2S -0.34974 0.11410 -0.45196 0.12236 -0.35574 116 2PX -0.02267 -0.14938 0.07045 0.04812 -0.01118 117 2PY -0.09008 -0.00023 -0.07046 0.02325 -0.00755 118 2PZ -0.02747 -0.04435 0.04398 -0.06103 0.02010 119 3S 1.18952 -0.30998 1.55819 -0.36904 1.46129 120 3PX 0.03173 0.34520 -0.17487 -0.13820 0.08579 121 3PY 0.37041 -0.04319 0.48512 -0.13310 0.40150 122 3PZ 0.09491 0.09193 -0.05537 0.07597 0.08153 123 4XX 0.21826 -0.38248 -0.22897 -0.11255 -0.14057 124 4YY -0.07724 0.08614 -0.14186 0.01227 -0.06559 125 4ZZ -0.34610 0.34724 0.13615 0.15764 -0.00591 126 4XY 0.16996 0.11403 -0.08326 -0.06582 0.11959 127 4XZ -0.44817 0.03602 -0.10226 -0.17018 -0.10507 128 4YZ -0.01970 0.01511 -0.15774 0.14543 -0.08355 129 13 C 1S 0.01732 0.00623 -0.00557 0.01375 0.00840 130 2S 0.35847 0.05684 0.20341 0.52769 0.17773 131 2PX -0.01417 -0.00041 -0.03281 -0.02205 -0.03093 132 2PY -0.05437 -0.04505 0.12602 -0.01385 0.04129 133 2PZ -0.05288 0.01352 -0.08972 -0.13973 0.02119 134 3S -0.96459 -0.22346 -0.28244 -0.78353 -0.77962 135 3PX 0.37124 -0.00369 0.39472 0.23290 0.16228 136 3PY 0.03875 -0.02567 0.11734 -0.01534 -0.02009 137 3PZ 0.22707 -0.06429 0.29435 0.09809 0.12100 138 4XX 0.05300 -0.05377 0.14366 0.06320 0.03545 139 4YY 0.00714 -0.00020 0.01308 -0.17928 0.01957 140 4ZZ -0.06915 0.05197 -0.17215 0.12006 -0.07553 141 4XY -0.04480 -0.13697 -0.04386 -0.01551 0.01757 142 4XZ 0.03631 0.03781 -0.01398 0.06396 -0.03501 143 4YZ -0.05735 -0.11261 0.13611 0.06146 0.00488 144 14 H 1S -0.05771 0.01787 -0.10308 -0.12238 -0.01212 145 2S -0.01609 0.05189 -0.16990 0.14038 0.07981 146 15 H 1S 0.16263 0.05093 0.01979 0.08763 0.05829 147 2S 0.11676 0.04489 0.05799 0.09169 0.12292 148 16 C 1S -0.00665 0.01117 -0.00175 0.01258 -0.00848 149 2S -0.17919 -0.04726 -0.09042 0.10783 -0.15952 150 2PX 0.00014 -0.10354 0.21813 0.00925 0.00344 151 2PY 0.01845 -0.02776 -0.00410 -0.06404 -0.04327 152 2PZ 0.02959 -0.07605 0.19230 0.05887 0.03510 153 3S 0.80243 0.10511 0.09021 -0.53643 0.33298 154 3PX -0.27366 0.25966 -0.27956 -0.13980 0.39495 155 3PY -0.40506 0.32372 0.31786 0.50861 0.24523 156 3PZ 0.05859 0.21612 -0.45718 0.48925 0.03148 157 4XX 0.02508 -0.06014 0.13190 0.00253 0.08759 158 4YY -0.01881 0.02566 -0.03597 0.02892 -0.05189 159 4ZZ -0.01235 0.07412 -0.08209 -0.05079 -0.02293 160 4XY 0.12573 0.02006 -0.00646 0.30004 0.00977 161 4XZ -0.04826 -0.07928 0.07236 -0.00796 0.02433 162 4YZ -0.07602 -0.12975 0.21612 0.05198 -0.00921 163 17 H 1S 0.03211 -0.02891 -0.08478 -0.11047 -0.06261 164 2S 0.04102 -0.20808 -0.10765 -0.23491 -0.09254 165 18 C 1S 0.00649 -0.00126 -0.00913 -0.00524 -0.00143 166 2S 0.16976 0.25520 -0.36955 -0.05019 -0.14511 167 2PX 0.00467 0.10220 -0.12507 -0.03341 -0.05913 168 2PY -0.04053 -0.01660 -0.01863 -0.10832 -0.00495 169 2PZ -0.02511 0.02711 -0.04511 -0.02413 -0.06124 170 3S -0.91003 -0.16352 0.77061 0.70178 0.64033 171 3PX -0.34832 -0.20390 0.39428 0.38619 0.30811 172 3PY 0.30677 0.19107 -0.67731 0.00235 -0.29771 173 3PZ -0.20694 -0.06640 0.34477 0.11360 0.37132 174 4XX 0.01020 -0.08582 0.13283 0.30502 -0.00984 175 4YY -0.07124 0.02999 -0.06678 -0.19779 -0.01943 176 4ZZ 0.06686 0.04189 -0.04440 -0.06602 0.04618 177 4XY 0.00133 -0.03855 0.10144 0.00958 0.02140 178 4XZ 0.06778 0.01844 0.11394 0.02736 0.06460 179 4YZ -0.00977 -0.04769 0.07334 -0.07606 -0.01170 180 19 H 1S -0.05969 -0.07536 0.13099 -0.06060 0.03502 181 2S -0.07354 -0.07208 0.21019 0.07060 0.17320 182 20 C 1S -0.00110 -0.01491 -0.00206 0.01458 -0.02050 183 2S 0.07746 0.12251 -0.35989 0.19528 -0.37423 184 2PX 0.06080 0.02156 0.05075 0.05352 -0.02203 185 2PY 0.06442 0.01189 -0.08445 0.04436 -0.03911 186 2PZ 0.00866 0.00326 0.04254 0.01041 0.04110 187 3S -0.05816 -0.03739 0.84813 -0.20234 1.21822 188 3PX 0.01511 -0.12349 -0.08008 -0.16000 -0.06460 189 3PY -0.11758 0.21991 0.59446 -0.18514 0.49104 190 3PZ 0.23046 -0.03230 -0.11935 0.39577 -0.25633 191 4XX -0.04103 -0.05064 0.09210 -0.00372 0.08558 192 4YY -0.03747 0.00662 -0.07600 0.05095 -0.00121 193 4ZZ 0.07178 -0.00273 0.00113 -0.06635 -0.06992 194 4XY -0.18043 -0.03343 -0.06126 -0.28617 0.02853 195 4XZ 0.00654 -0.00772 0.10645 0.00686 0.02149 196 4YZ -0.00879 -0.09953 0.04915 -0.02603 -0.00456 197 21 H 1S -0.03329 -0.00720 0.08390 -0.12120 -0.00889 198 2S -0.09093 0.11358 0.15173 -0.09178 0.08895 199 22 C 1S -0.00986 -0.00158 0.00316 0.00073 0.00708 200 2S -0.14694 -0.08488 -0.05829 0.14524 0.04262 201 2PX -0.04220 -0.04425 -0.06338 0.03005 -0.04299 202 2PY 0.04212 -0.02889 0.03455 0.08151 0.00306 203 2PZ -0.05579 -0.02533 -0.04410 -0.03913 -0.03229 204 3S 0.83736 0.22873 -0.97668 -0.10831 -0.93340 205 3PX 0.31563 0.05925 -0.14319 -0.02631 -0.35661 206 3PY 0.20550 0.05778 -0.44017 -0.29383 -0.22063 207 3PZ 0.19002 -0.02840 -0.02071 0.00403 -0.19575 208 4XX 0.00583 -0.01614 0.03314 0.19732 -0.01840 209 4YY -0.06953 0.00050 -0.07678 -0.17245 -0.00452 210 4ZZ 0.06690 0.00710 0.04097 -0.00218 0.02332 211 4XY 0.00776 0.07752 -0.13106 -0.03516 -0.00450 212 4XZ 0.06741 0.00097 0.13668 0.09243 0.05675 213 4YZ 0.06299 0.04613 -0.04887 0.09541 0.00568 214 23 H 1S -0.04282 -0.08409 0.05883 -0.09347 -0.02610 215 2S 0.08324 0.01979 -0.06123 -0.03144 -0.06803 156 157 158 159 160 V V V V V Eigenvalues -- 1.89208 1.90761 1.91748 1.94881 1.97951 1 1 C 1S 0.00373 -0.01253 0.01898 0.00681 0.01655 2 2S 0.27131 -0.13269 -0.07623 -0.03067 0.26301 3 2PX -0.08792 0.00398 0.01595 -0.09850 0.00371 4 2PY 0.05435 -0.14991 -0.07383 0.07904 -0.10566 5 2PZ 0.01172 -0.03180 -0.01106 -0.00611 -0.04191 6 3S -1.49493 -0.25215 -1.00834 -0.45183 -1.61266 7 3PX 0.49218 0.76112 -0.51128 0.08583 0.91826 8 3PY 1.70345 1.25284 0.84119 1.85817 -1.58800 9 3PZ 0.44515 0.69854 0.03060 0.27578 0.05453 10 4XX -0.06974 -0.10327 0.15350 0.13112 -0.21716 11 4YY -0.03770 0.18548 -0.12488 -0.31520 0.31429 12 4ZZ 0.12288 -0.04505 -0.02528 0.31815 -0.16808 13 4XY 0.13591 0.13045 -0.01002 0.08466 -0.06615 14 4XZ -0.15178 -0.11988 0.05609 -0.04913 -0.00698 15 4YZ 0.00101 0.11600 0.01115 -0.08690 0.03400 16 2 C 1S -0.02892 -0.01832 0.01556 0.01213 -0.05259 17 2S -0.21730 0.23478 -0.10890 0.16207 -0.49846 18 2PX 0.12472 -0.02130 -0.07329 -0.02118 0.08835 19 2PY -0.07617 -0.08766 0.01118 0.04181 0.14333 20 2PZ 0.05017 0.05838 -0.00308 -0.01384 -0.05374 21 3S 0.53215 0.08266 -0.23632 -0.51032 3.70402 22 3PX -0.32336 0.60082 0.22115 -0.40877 0.42918 23 3PY -0.90558 -0.47850 -0.00054 -0.40789 0.20167 24 3PZ -0.46106 0.05719 -0.14235 -0.13703 0.81732 25 4XX -0.13601 -0.04580 0.01817 -0.15712 0.20226 26 4YY 0.10912 -0.04333 0.16607 0.01844 -0.29132 27 4ZZ 0.01463 0.06718 -0.16136 0.15166 0.16344 28 4XY 0.09976 0.15792 -0.11509 -0.07773 0.06505 29 4XZ -0.07006 0.05285 0.01264 -0.27290 0.04542 30 4YZ 0.03491 0.01321 -0.13640 0.08621 -0.04969 31 3 C 1S -0.00069 0.00846 0.03881 -0.00211 0.00091 32 2S -0.23896 -0.07884 -0.04835 0.09652 0.59209 33 2PX -0.01575 0.13198 -0.03721 0.00125 0.00234 34 2PY 0.01612 -0.12181 -0.02474 0.00791 -0.16246 35 2PZ -0.07973 -0.02846 -0.05994 -0.00472 0.07850 36 3S 0.70197 -0.16345 -0.89594 0.22835 -1.94247 37 3PX -0.16294 -0.85957 -0.04676 -0.18451 -0.41089 38 3PY -0.48047 -0.22013 -0.10077 0.22443 1.54521 39 3PZ 0.34433 -0.27616 0.11388 -0.20536 -0.75167 40 4XX -0.06448 0.01481 0.01549 -0.13605 -0.04669 41 4YY 0.08667 -0.02135 0.16933 0.00874 -0.24291 42 4ZZ -0.01084 0.01595 -0.13996 0.12948 0.20802 43 4XY 0.01105 0.13789 0.19362 -0.04516 0.24697 44 4XZ 0.07876 -0.11904 -0.07343 -0.18753 -0.08944 45 4YZ -0.12391 0.01270 0.12865 -0.06440 -0.02236 46 4 C 1S -0.00231 0.00980 0.01732 0.00517 0.01195 47 2S 0.03855 0.19617 -0.13829 0.04746 -0.21251 48 2PX 0.02551 0.00860 -0.01367 -0.10869 -0.03572 49 2PY -0.06182 -0.13880 0.04499 -0.04661 0.04993 50 2PZ 0.00772 0.05427 -0.01009 -0.01544 0.00094 51 3S 0.33173 -0.33004 -0.52823 -0.69751 -0.03442 52 3PX -0.16108 -0.84885 -0.51414 0.44329 0.23629 53 3PY 0.69201 0.35805 -0.79760 -1.60063 -2.34679 54 3PZ -0.35835 -0.66192 -0.20122 0.37886 0.52623 55 4XX -0.03581 0.03721 0.15669 0.07270 0.09583 56 4YY 0.02342 -0.15239 -0.18207 -0.20581 -0.24941 57 4ZZ 0.00155 0.09569 0.03676 0.24400 0.23926 58 4XY 0.07374 0.07953 0.03009 -0.06621 -0.07376 59 4XZ 0.06921 0.02558 0.15936 -0.07358 -0.09057 60 4YZ 0.06766 0.11323 0.02355 0.03274 0.00320 61 5 C 1S -0.00847 -0.01254 -0.00219 0.02223 0.01612 62 2S 0.06057 -0.00157 -0.21886 0.17126 0.15418 63 2PX -0.02501 0.00229 -0.01062 -0.02525 0.01771 64 2PY -0.01576 -0.10285 -0.02673 -0.01963 -0.09506 65 2PZ -0.01281 -0.00583 -0.02746 -0.02149 0.02484 66 3S 1.00341 1.29560 0.57424 -0.72884 -2.40192 67 3PX -0.18924 -0.79808 -0.07130 0.36477 0.72460 68 3PY -0.43819 0.05498 0.32665 -0.07790 1.07751 69 3PZ -0.06072 -0.48082 -0.03802 0.23262 0.29513 70 4XX 0.01206 -0.00929 -0.13412 -0.10755 -0.12339 71 4YY 0.05067 0.01900 0.16290 0.01078 -0.00934 72 4ZZ -0.07921 0.01696 -0.05748 0.11715 0.12520 73 4XY 0.07436 0.03164 -0.23586 -0.07262 -0.16437 74 4XZ -0.02406 -0.11053 -0.03141 -0.26637 -0.02083 75 4YZ 0.04939 0.02004 -0.15361 -0.07683 -0.05756 76 6 C 1S 0.00389 0.01108 -0.00227 0.02442 -0.01582 77 2S 0.01514 0.05855 -0.23327 0.20372 -0.17871 78 2PX 0.02587 0.04187 -0.03611 -0.01832 -0.04526 79 2PY -0.00551 -0.04492 -0.01467 0.05559 -0.04666 80 2PZ 0.03206 0.03034 -0.02360 -0.01302 -0.03078 81 3S -1.04015 -1.20145 0.53113 -0.96224 2.00851 82 3PX 0.47391 0.97325 0.04152 0.32450 -0.66740 83 3PY -0.69529 -0.28897 -0.41033 -0.13117 1.04038 84 3PZ 0.25771 0.60698 -0.06501 0.17992 -0.24824 85 4XX 0.00445 0.12479 -0.15533 -0.16162 0.15965 86 4YY -0.00051 -0.08243 0.15094 0.02956 -0.03135 87 4ZZ -0.01245 -0.04491 -0.01613 0.15086 -0.09417 88 4XY -0.08029 -0.09147 0.18197 0.09638 -0.00469 89 4XZ 0.01097 0.17653 -0.01054 -0.31078 0.08761 90 4YZ -0.06125 -0.04427 0.16213 0.08372 0.04548 91 7 H 1S -0.28744 -0.07532 0.14861 -0.03053 -0.19847 92 2S -0.33829 0.09824 0.00473 -0.02815 0.00175 93 8 H 1S -0.03200 -0.02572 0.28856 -0.14928 -0.17038 94 2S 0.05956 -0.17502 0.10966 0.01052 -0.18704 95 9 H 1S -0.04197 0.07740 0.15680 0.18258 0.07742 96 2S 0.06892 0.19246 -0.13706 -0.07258 -0.25796 97 10 H 1S -0.17645 -0.31072 0.10757 0.23897 -0.00065 98 2S -0.20461 -0.28176 -0.17423 -0.07214 0.20989 99 11 O 1S 0.00977 0.00177 -0.02143 -0.02900 -0.03057 100 2S 0.26998 0.15222 -0.17578 -0.52840 -0.39401 101 2PX -0.05104 -0.05893 -0.03288 0.00859 0.01105 102 2PY -0.03066 -0.12215 -0.11210 -0.08019 -0.14403 103 2PZ -0.04449 -0.04703 0.02109 0.01662 0.04218 104 3S -0.92945 -0.29065 1.05171 2.16417 2.16345 105 3PX 0.12241 0.18890 0.07312 -0.14933 -0.12988 106 3PY 0.26416 0.09728 -0.24029 -0.56649 -0.46724 107 3PZ 0.09035 0.15913 0.03697 0.00089 -0.05447 108 4XX 0.01394 0.07229 -0.22240 0.08445 -0.03376 109 4YY 0.09183 0.05534 -0.06923 -0.20535 -0.15534 110 4ZZ 0.01404 -0.02942 0.17946 -0.09862 0.01773 111 4XY -0.03568 -0.10253 -0.06538 -0.00309 0.07253 112 4XZ 0.08933 -0.09875 -0.34406 0.14082 -0.15500 113 4YZ -0.11970 -0.05558 0.06906 0.01438 0.11398 114 12 O 1S -0.03672 -0.01729 -0.02433 -0.03258 0.01749 115 2S -0.59339 -0.49036 -0.29190 -0.47391 0.07250 116 2PX 0.05862 0.10600 -0.02840 -0.02124 0.04715 117 2PY -0.00886 -0.16758 0.05031 0.17396 -0.22133 118 2PZ 0.01954 0.04567 0.03106 0.01536 -0.04013 119 3S 2.42952 1.50790 1.36284 2.22579 -0.93167 120 3PX -0.28367 -0.30350 0.03422 -0.12766 -0.09690 121 3PY 0.64816 0.42945 0.36032 0.52901 -0.11078 122 3PZ 0.00001 -0.12078 0.00467 0.05179 -0.00699 123 4XX -0.22910 -0.06787 -0.31358 0.08782 -0.10467 124 4YY -0.17266 -0.17085 -0.08488 -0.20012 0.04088 125 4ZZ 0.05562 -0.04145 0.21935 -0.07489 0.07146 126 4XY -0.03219 -0.12853 0.05337 0.03819 -0.10103 127 4XZ -0.27132 0.08568 -0.39424 0.12657 -0.09944 128 4YZ -0.09648 -0.07477 -0.13375 0.00957 0.00734 129 13 C 1S 0.00897 -0.00357 0.01106 0.00080 0.00646 130 2S -0.27846 -0.01121 0.17300 0.07967 -0.00586 131 2PX 0.06264 -0.02611 0.03122 0.08875 0.01586 132 2PY 0.09130 -0.29531 -0.02400 -0.03448 -0.01512 133 2PZ 0.12237 0.04189 -0.01348 0.01779 0.01526 134 3S 0.39794 0.07217 -0.72908 -0.08270 -0.02640 135 3PX -0.49352 -0.12880 -0.09202 -0.25929 -0.09785 136 3PY -0.00921 0.07497 0.05530 -0.04085 -0.24983 137 3PZ -0.54273 -0.12012 0.42019 -0.27345 -0.32463 138 4XX -0.23855 -0.04580 0.08927 -0.11428 -0.29597 139 4YY 0.06901 -0.04938 -0.05227 -0.17303 0.17675 140 4ZZ 0.17570 0.09361 -0.03250 0.24584 0.08373 141 4XY 0.04443 -0.25622 -0.05864 0.01112 0.13784 142 4XZ 0.09048 0.00858 -0.00957 0.20966 0.14093 143 4YZ 0.16972 -0.32387 -0.01625 0.01993 0.12499 144 14 H 1S 0.13957 0.02245 0.03540 -0.05473 0.12816 145 2S 0.24281 0.08579 -0.03705 0.28161 0.08929 146 15 H 1S 0.02666 -0.02836 -0.02839 0.10833 0.19233 147 2S -0.03792 0.01902 -0.05799 -0.05862 0.00195 148 16 C 1S -0.01504 0.00627 -0.01742 0.00584 -0.01517 149 2S 0.28128 -0.49491 -0.27889 -0.11876 -0.15298 150 2PX -0.16931 -0.17462 -0.02771 -0.00055 0.06184 151 2PY -0.05443 0.19177 0.00208 -0.00129 0.02444 152 2PZ -0.08958 -0.14070 0.04135 0.00175 -0.03967 153 3S -0.48662 1.29787 0.93365 -0.07973 0.25953 154 3PX 0.08885 -0.11687 0.10534 0.19560 0.12364 155 3PY 0.38865 -1.11752 -0.34951 0.26012 -0.30649 156 3PZ 0.09696 0.08978 -0.13345 0.22994 0.12078 157 4XX -0.14814 0.01726 0.04357 0.03823 -0.04669 158 4YY 0.17960 0.09439 -0.04165 -0.00823 -0.04277 159 4ZZ -0.06522 -0.03806 0.01524 -0.02164 0.05542 160 4XY -0.08937 -0.15901 -0.03072 0.00615 0.04398 161 4XZ -0.07716 -0.01074 -0.06238 0.03144 0.22679 162 4YZ -0.03541 -0.24590 0.00140 -0.07722 0.00764 163 17 H 1S -0.17304 0.14369 0.00439 -0.05081 0.01225 164 2S -0.03973 0.20656 0.05505 -0.06636 0.13662 165 18 C 1S 0.00194 0.01683 0.00461 0.00173 -0.00533 166 2S 0.17321 0.62541 0.00184 0.04441 -0.21074 167 2PX 0.07756 0.13025 0.00347 0.04010 -0.10504 168 2PY 0.11162 -0.06853 -0.01623 0.01015 0.04401 169 2PZ 0.02706 0.08627 0.02721 0.02398 -0.07833 170 3S 0.18152 -2.89636 -0.28519 -0.04571 0.26653 171 3PX -0.15272 -1.08501 -0.14992 0.16826 0.13673 172 3PY -0.17789 1.27196 0.00791 -0.05760 -0.12395 173 3PZ -0.15358 -0.84259 -0.07441 0.09742 0.21001 174 4XX -0.11472 -0.05127 -0.02787 0.14375 -0.03228 175 4YY 0.13677 0.05124 0.01185 0.00442 -0.03665 176 4ZZ -0.05229 -0.02435 0.02830 -0.15086 0.04386 177 4XY -0.25411 0.03427 0.05456 0.09550 0.02649 178 4XZ -0.14246 -0.02230 -0.09095 -0.07447 0.16339 179 4YZ -0.13017 0.02221 0.04189 0.07378 0.00789 180 19 H 1S -0.14579 -0.05914 0.09235 0.15729 -0.02822 181 2S -0.00830 -0.41852 -0.06027 0.06489 0.11391 182 20 C 1S 0.00946 -0.00328 -0.01150 0.00422 0.04785 183 2S 0.23933 0.40286 -0.11955 -0.02703 0.28241 184 2PX -0.22633 0.12723 0.00376 0.03262 -0.06641 185 2PY 0.00092 0.17972 0.04027 -0.00148 -0.10632 186 2PZ -0.23048 0.11620 0.04416 0.02895 -0.10881 187 3S -0.63762 -1.50157 0.56468 -0.22118 -1.41474 188 3PX 0.42607 0.30522 0.10348 0.08391 0.09351 189 3PY -0.17120 -1.25855 0.21013 -0.36130 -0.49549 190 3PZ 0.49180 0.18422 -0.09163 0.18583 0.57711 191 4XX -0.13661 0.01631 0.05402 0.01532 -0.16498 192 4YY 0.14477 -0.13362 -0.08112 0.06604 0.23367 193 4ZZ -0.00489 0.06166 0.03123 -0.08130 -0.03468 194 4XY 0.06321 -0.13942 -0.00054 -0.03051 0.13183 195 4XZ -0.00741 0.04659 -0.04812 0.02954 0.07541 196 4YZ 0.26323 -0.23682 -0.01259 0.00434 0.00164 197 21 H 1S -0.02171 -0.19406 0.02309 -0.15679 -0.09961 198 2S -0.00012 -0.26115 0.03540 -0.04875 -0.10860 199 22 C 1S 0.00234 -0.01532 0.00381 0.00069 -0.01253 200 2S 0.29867 -0.55919 -0.04775 0.01331 0.08031 201 2PX 0.11080 -0.12830 -0.00668 0.04102 0.08186 202 2PY -0.05041 -0.07217 0.01656 -0.03967 -0.01312 203 2PZ 0.03637 -0.08006 0.00981 0.02760 0.05497 204 3S 0.00690 3.00078 -0.04181 0.12416 0.47177 205 3PX -0.17293 1.18520 -0.00820 0.17125 0.21477 206 3PY -0.23621 1.33017 0.01390 0.21802 -0.14910 207 3PZ -0.03266 0.69364 -0.01056 0.07257 0.02419 208 4XX -0.15111 0.03907 -0.02518 0.11615 0.02429 209 4YY 0.17204 -0.08198 -0.00741 -0.02665 0.01660 210 4ZZ -0.06332 0.06221 0.04432 -0.09311 -0.04491 211 4XY 0.15018 0.05791 -0.06422 -0.08116 0.11947 212 4XZ -0.13953 0.07917 -0.06352 -0.03312 0.02918 213 4YZ 0.09321 0.02216 -0.04074 -0.09737 -0.04883 214 23 H 1S -0.13256 0.03875 0.08598 0.13129 -0.08606 215 2S -0.06569 0.45307 -0.02962 0.09019 0.00646 161 162 163 164 165 V V V V V Eigenvalues -- 1.98820 2.02481 2.04138 2.04543 2.05771 1 1 C 1S 0.01586 -0.00424 -0.00261 -0.00041 -0.00584 2 2S -0.07939 0.12541 -0.07959 0.00669 0.19664 3 2PX 0.00060 0.00755 0.03880 0.05196 0.01347 4 2PY 0.01851 0.07002 0.01253 0.05638 0.18949 5 2PZ -0.01773 0.02955 0.08968 -0.05804 0.02586 6 3S -0.31573 -0.22158 0.81415 -0.06874 0.16819 7 3PX -0.17862 0.49685 -0.22456 0.33574 0.36576 8 3PY 1.51814 -0.52265 -0.09496 -0.98142 -0.36999 9 3PZ -0.11930 0.19330 0.42500 -0.19251 0.07217 10 4XX 0.07493 -0.13652 -0.05103 0.10188 0.06367 11 4YY -0.26034 -0.01952 -0.00813 -0.00822 -0.09988 12 4ZZ 0.24731 0.08219 0.09569 -0.13783 0.05825 13 4XY 0.07689 -0.02264 -0.08479 0.03019 0.07282 14 4XZ -0.08686 0.19202 -0.05975 0.12966 0.00459 15 4YZ -0.11828 0.03041 0.02051 0.00083 -0.00988 16 2 C 1S 0.00483 -0.02435 0.03367 -0.00459 0.00759 17 2S 0.35211 0.11282 0.45618 -0.29109 -0.09545 18 2PX 0.00800 -0.00961 0.01544 0.02139 0.05355 19 2PY 0.16049 0.13526 -0.00807 0.03801 -0.16332 20 2PZ 0.03777 0.10059 0.05368 -0.10057 -0.02636 21 3S -1.13693 0.87323 -1.60674 0.85506 0.21276 22 3PX -0.52724 0.02100 0.18675 0.27406 -0.04135 23 3PY -0.76307 -0.27574 -0.48841 0.22830 0.42406 24 3PZ -0.04791 0.01560 -0.49612 0.44886 0.15785 25 4XX -0.10699 0.00310 0.33021 -0.15527 -0.14319 26 4YY -0.17874 -0.17730 -0.23485 0.07283 0.17639 27 4ZZ 0.25677 0.11655 -0.10503 0.10333 -0.00033 28 4XY -0.19754 -0.05298 0.07460 -0.06127 0.13166 29 4XZ -0.20952 -0.03082 -0.04039 0.09703 -0.10309 30 4YZ -0.18022 0.01697 0.07110 -0.07187 -0.03376 31 3 C 1S -0.02378 -0.00096 -0.06551 0.01926 0.02124 32 2S -0.27069 0.30649 -0.37031 0.20996 -0.07524 33 2PX 0.09099 -0.03588 -0.01197 -0.00322 0.06900 34 2PY -0.08974 -0.08990 -0.14486 0.09031 0.13118 35 2PZ -0.01713 0.12776 0.00096 0.02932 -0.07418 36 3S 1.64608 0.05264 2.86092 -0.91287 -0.53270 37 3PX 0.65531 -0.12881 -0.03110 -0.23808 0.25063 38 3PY 0.06827 0.20399 0.12644 -0.00162 -0.24472 39 3PZ 0.00477 -0.28321 0.61486 -0.20397 0.10765 40 4XX 0.28650 0.18718 -0.17621 0.07620 -0.14682 41 4YY -0.19875 -0.23351 -0.06070 -0.01454 0.17211 42 4ZZ -0.04795 0.02143 0.21175 -0.04846 -0.00764 43 4XY -0.07909 -0.07391 0.07788 -0.11416 -0.04606 44 4XZ 0.21486 -0.03340 -0.05110 -0.13273 0.01372 45 4YZ 0.05556 -0.03548 0.15612 -0.00416 -0.01188 46 4 C 1S 0.00416 -0.01339 0.00984 -0.00004 -0.00778 47 2S 0.00660 0.05681 0.12699 0.07493 0.07575 48 2PX 0.05221 0.04429 -0.00788 -0.01509 0.06220 49 2PY 0.19070 -0.05118 -0.00041 -0.05973 -0.19829 50 2PZ -0.01279 0.07891 -0.07361 0.05014 0.01248 51 3S -0.71514 0.54471 -1.17388 0.22842 0.60528 52 3PX 0.36039 -0.01077 1.01995 -0.17059 0.31274 53 3PY 1.01254 0.56160 0.22635 -0.48503 0.70566 54 3PZ 0.19843 0.17317 0.09474 0.02746 0.11663 55 4XX -0.10171 -0.15625 -0.05434 0.01368 0.15576 56 4YY 0.37536 0.08793 0.01390 -0.04424 -0.17015 57 4ZZ -0.33944 0.02138 -0.00143 0.07806 0.01755 58 4XY 0.02343 0.09257 -0.07272 0.01330 -0.05752 59 4XZ 0.02391 0.09234 0.11172 -0.12951 0.09090 60 4YZ -0.08191 -0.02613 -0.00357 0.02258 -0.00078 61 5 C 1S -0.01503 -0.01532 -0.00765 -0.00099 -0.00605 62 2S -0.22347 -0.23341 -0.30845 0.04607 -0.31700 63 2PX -0.00268 0.05522 0.10019 -0.04727 0.11594 64 2PY 0.00020 0.16898 0.06379 0.12167 0.13742 65 2PZ 0.02742 0.02475 0.03125 -0.01724 0.06850 66 3S 1.53285 -0.06106 0.38692 -0.82631 -0.05388 67 3PX -0.29338 0.01469 -0.43638 0.39111 -0.15150 68 3PY -0.58645 -0.30890 -0.52420 0.33609 -0.69134 69 3PZ -0.19523 -0.11518 0.07195 0.11914 -0.04982 70 4XX 0.13283 -0.28202 0.20583 -0.19697 -0.22548 71 4YY -0.02796 0.23525 0.11057 0.09843 0.40002 72 4ZZ -0.07840 -0.03583 -0.32623 0.03977 -0.27269 73 4XY 0.02098 0.16868 0.05334 0.00541 0.09848 74 4XZ 0.23245 0.17304 -0.02778 -0.00898 -0.10837 75 4YZ -0.02463 0.02211 -0.06304 0.10679 0.09485 76 6 C 1S 0.00565 -0.01660 -0.00103 -0.00848 -0.00649 77 2S 0.10792 -0.35898 0.04471 -0.24087 -0.30494 78 2PX -0.00345 0.12835 -0.03158 0.06503 0.08904 79 2PY 0.05732 -0.10300 -0.05953 -0.01080 -0.22703 80 2PZ -0.01520 0.05478 -0.00312 0.04791 0.04006 81 3S -1.20143 0.24292 -0.70734 0.95293 -0.23576 82 3PX 0.24055 -0.31298 0.35383 -0.52056 -0.05789 83 3PY -0.89724 0.50387 0.02535 0.62893 0.49372 84 3PZ 0.18969 -0.15929 -0.14620 -0.12348 0.05185 85 4XX 0.05813 -0.16827 -0.41917 0.11436 -0.19191 86 4YY -0.02231 0.25367 0.12002 0.15785 0.34521 87 4ZZ -0.03513 -0.15674 0.25268 -0.29589 -0.25410 88 4XY 0.14244 -0.13017 -0.01268 -0.00426 -0.15927 89 4XZ -0.09918 0.13242 0.08789 -0.05256 -0.09186 90 4YZ 0.00052 0.00599 -0.03866 0.01075 -0.13895 91 7 H 1S 0.08968 -0.08406 0.07351 0.00809 0.05414 92 2S -0.07514 -0.18412 -0.01753 0.09907 0.14245 93 8 H 1S -0.12036 -0.06086 -0.18368 0.07566 0.09060 94 2S -0.08491 -0.18299 -0.04329 0.05479 0.14294 95 9 H 1S -0.13052 -0.07888 0.00590 -0.02713 0.07433 96 2S 0.08609 0.08896 0.14980 -0.12199 0.15193 97 10 H 1S 0.05390 -0.02299 0.06319 0.05295 0.00105 98 2S -0.15739 0.17816 -0.02353 0.17195 0.09747 99 11 O 1S 0.01472 0.01056 -0.00484 -0.00786 0.00472 100 2S -0.00955 0.17433 -0.02796 -0.09265 0.32042 101 2PX 0.05632 0.00768 0.04980 -0.01806 0.03700 102 2PY 0.25893 0.04597 -0.00335 -0.02093 -0.15306 103 2PZ -0.01327 0.03453 -0.03252 0.03517 0.03137 104 3S -0.67335 -0.78953 0.17159 0.46265 -0.92431 105 3PX -0.08056 0.02276 -0.22947 0.02953 -0.10040 106 3PY 0.07171 0.19362 -0.06106 -0.11641 0.28832 107 3PZ -0.05707 -0.12027 0.06496 -0.05377 -0.07741 108 4XX -0.14959 0.10828 -0.08807 -0.00149 0.08052 109 4YY 0.02293 0.09519 -0.02301 -0.01484 0.07453 110 4ZZ 0.08325 -0.13926 0.07587 -0.03417 -0.01473 111 4XY 0.10270 0.11374 0.14672 0.01597 0.21606 112 4XZ -0.19463 -0.08011 -0.20122 0.19004 0.05020 113 4YZ 0.08254 0.20617 -0.13547 0.10929 0.04695 114 12 O 1S -0.02264 0.00432 0.00695 0.01090 -0.00180 115 2S -0.21347 0.16331 0.10922 0.29125 0.12191 116 2PX -0.02011 0.03542 -0.01505 0.02651 0.02573 117 2PY 0.17381 0.02779 -0.00332 0.05094 0.09030 118 2PZ -0.00496 0.02228 0.07355 -0.04038 0.03753 119 3S 1.45338 -0.53013 -0.41914 -1.05797 -0.31720 120 3PX -0.05955 -0.09938 0.08488 -0.03965 -0.10272 121 3PY 0.29173 -0.14089 -0.11072 -0.29737 -0.09496 122 3PZ 0.11061 -0.07959 -0.21487 0.07220 -0.07211 123 4XX -0.01491 0.10501 0.15098 -0.03382 0.07299 124 4YY -0.11663 0.05774 0.07126 0.04647 0.01276 125 4ZZ 0.05203 -0.10167 -0.16170 0.11333 -0.04169 126 4XY -0.03333 -0.15359 -0.04937 -0.12998 -0.17468 127 4XZ -0.03392 -0.21619 0.10540 -0.12347 0.13672 128 4YZ 0.06787 -0.11513 -0.30246 0.13742 -0.04802 129 13 C 1S 0.01262 -0.05885 0.01116 0.02610 0.01447 130 2S -0.06289 -0.51093 -0.04044 0.14690 0.22901 131 2PX -0.01057 0.00662 0.00388 -0.00406 -0.02468 132 2PY -0.14164 -0.00945 0.15467 0.11707 -0.09016 133 2PZ 0.07274 -0.01440 0.01538 0.00706 -0.05759 134 3S -0.26755 2.47294 -0.32944 -0.94225 -0.73605 135 3PX -0.05597 0.05366 0.12570 0.24038 -0.15171 136 3PY -0.07264 -0.01412 0.01555 -0.00302 0.02513 137 3PZ -0.10319 -0.79680 -0.01048 0.13166 0.41803 138 4XX -0.22185 0.11460 -0.17800 -0.20230 -0.12432 139 4YY 0.15530 -0.33710 0.10289 0.14259 0.21647 140 4ZZ 0.06478 0.22764 0.07787 0.05791 -0.11638 141 4XY 0.00862 -0.02670 0.05730 0.04882 -0.01760 142 4XZ 0.05980 0.12535 0.00395 0.05171 -0.02625 143 4YZ -0.08451 0.04484 -0.09984 -0.08229 0.04318 144 14 H 1S 0.16016 -0.32550 0.12091 0.14561 0.24065 145 2S -0.00108 -0.14992 -0.07593 -0.07009 -0.11157 146 15 H 1S 0.12230 -0.15841 0.09885 0.20444 0.04127 147 2S 0.01451 0.00056 0.00033 0.05774 -0.06231 148 16 C 1S -0.01282 0.03569 0.04318 0.02644 -0.03018 149 2S -0.52765 0.50638 0.29843 0.08992 -0.55481 150 2PX -0.06598 0.05384 -0.08411 -0.03922 0.03920 151 2PY 0.17006 -0.07611 0.02404 0.00954 0.09205 152 2PZ -0.07189 -0.02994 -0.04288 -0.06047 0.06448 153 3S 1.44804 -1.73066 -1.68931 -0.18438 1.59464 154 3PX -0.20720 -0.05161 0.06586 0.34416 -0.06667 155 3PY -1.24080 0.87934 0.97637 0.72549 -1.04295 156 3PZ -0.07474 -0.03557 0.72639 0.39531 -0.42643 157 4XX -0.06394 0.04305 -0.12106 -0.23290 0.07682 158 4YY -0.02378 -0.02232 0.25559 0.27793 -0.17594 159 4ZZ 0.12251 -0.01808 -0.10290 0.05200 0.09943 160 4XY -0.04704 -0.07609 0.04463 -0.10807 0.05578 161 4XZ 0.10650 -0.10843 0.02425 -0.17365 0.13506 162 4YZ -0.06550 0.07712 -0.03898 0.02415 0.02168 163 17 H 1S 0.18192 0.01926 -0.22498 -0.33339 0.18424 164 2S 0.26893 -0.20048 -0.20650 -0.22416 0.21678 165 18 C 1S 0.00516 -0.00882 -0.00286 -0.00735 0.01086 166 2S 0.15284 0.11048 -0.07874 0.12824 -0.05217 167 2PX -0.00828 0.11938 0.05100 0.16596 -0.13953 168 2PY -0.00308 -0.00534 0.07350 0.06689 -0.10400 169 2PZ 0.01676 0.08387 0.00822 0.07437 -0.06017 170 3S -1.88505 0.31399 1.30899 0.46812 -0.75783 171 3PX -0.79367 0.22215 0.67626 0.11222 -0.35838 172 3PY 0.86701 -0.07849 -0.35339 -0.12774 0.28580 173 3PZ -0.66396 0.05377 0.30704 0.06630 -0.11051 174 4XX -0.16122 0.13782 0.18600 -0.07713 -0.08022 175 4YY 0.06454 0.04787 -0.05669 0.02372 -0.09269 176 4ZZ 0.04973 -0.21530 -0.08436 0.08904 0.20168 177 4XY 0.06153 0.07544 -0.16814 -0.11508 0.10526 178 4XZ 0.12398 -0.14531 -0.07787 -0.03732 0.19136 179 4YZ 0.07418 0.04321 -0.01173 0.04732 0.04004 180 19 H 1S -0.09546 0.13096 -0.00799 0.00339 -0.04766 181 2S -0.33449 -0.00568 0.21467 0.04293 -0.08761 182 20 C 1S 0.02369 0.01053 -0.03379 -0.01954 0.02166 183 2S 0.25860 0.25189 -0.52376 -0.62208 0.08752 184 2PX 0.05272 0.01980 0.06464 0.10944 -0.05017 185 2PY -0.00205 -0.00342 -0.07289 -0.13887 -0.00298 186 2PZ 0.01182 -0.00497 0.00921 0.11735 -0.03135 187 3S -1.55992 -1.14781 1.67797 1.12452 -0.24644 188 3PX 0.36709 -0.16594 -0.30387 -0.42834 0.37540 189 3PY -0.86884 -0.64584 1.21120 1.18415 -0.48955 190 3PZ 0.45838 0.04011 -0.53291 -0.31494 0.26072 191 4XX -0.12412 0.00682 0.05860 0.07196 -0.12082 192 4YY 0.08948 0.08788 -0.16836 -0.19567 0.10523 193 4ZZ 0.03413 -0.11589 0.11250 0.10354 0.06383 194 4XY 0.05508 -0.08211 0.06059 -0.17089 0.03544 195 4XZ 0.14751 -0.09761 0.15507 0.37814 -0.07850 196 4YZ -0.04091 -0.13870 0.11290 0.16318 -0.05961 197 21 H 1S -0.17458 -0.11773 0.26922 0.28989 -0.17337 198 2S -0.13606 -0.08541 0.27212 0.31893 -0.19429 199 22 C 1S -0.01526 -0.00285 0.00277 0.00107 0.00251 200 2S -0.34803 0.00561 -0.00819 -0.34183 0.12694 201 2PX -0.04608 0.06543 -0.09191 -0.22834 0.07005 202 2PY -0.06677 -0.08627 0.09807 0.05058 0.03186 203 2PZ -0.02552 0.06883 -0.05469 -0.13777 0.02735 204 3S 2.23904 0.18715 -1.32845 -0.51229 0.55284 205 3PX 0.97660 0.18211 -0.61220 -0.02407 0.11680 206 3PY 0.91783 0.16010 -0.41909 -0.11345 0.01165 207 3PZ 0.65093 -0.02982 -0.29963 0.04510 0.14797 208 4XX -0.04290 0.21025 -0.09570 0.00182 -0.08070 209 4YY 0.00927 -0.01326 0.00800 -0.01174 -0.09433 210 4ZZ 0.05816 -0.21986 0.06465 -0.01612 0.23303 211 4XY 0.04197 -0.02429 -0.15866 -0.22907 0.12935 212 4XZ 0.07887 -0.11858 0.10286 0.28733 0.03880 213 4YZ -0.03808 -0.03839 -0.03846 -0.07823 0.04929 214 23 H 1S 0.07246 0.06407 0.02341 0.05188 -0.07720 215 2S 0.38611 0.03889 -0.20330 0.01130 0.03738 166 167 168 169 170 V V V V V Eigenvalues -- 2.08824 2.10732 2.12618 2.15044 2.15714 1 1 C 1S 0.00148 -0.00410 0.00363 -0.00278 0.00978 2 2S 0.15933 0.29424 0.11066 -0.32162 0.27831 3 2PX 0.02106 -0.03971 0.00050 -0.02443 -0.09887 4 2PY 0.12183 0.11802 0.10811 -0.08941 0.06735 5 2PZ -0.02113 0.00866 -0.02701 -0.02146 -0.07452 6 3S 0.62843 -0.12169 0.14214 0.44161 -1.16624 7 3PX 0.12005 0.16887 0.18395 -0.13669 0.48040 8 3PY -0.18732 -1.08881 -1.10016 1.22948 -0.64637 9 3PZ -0.11901 -0.20461 -0.06443 0.04704 0.12894 10 4XX -0.02255 -0.06871 0.03099 0.17050 -0.17599 11 4YY -0.00495 0.09295 -0.04679 -0.12570 0.02880 12 4ZZ 0.06618 -0.08394 0.00412 0.01271 0.12834 13 4XY 0.02308 0.00397 -0.02422 0.00515 -0.02086 14 4XZ -0.26242 -0.11083 -0.04138 0.18449 -0.02823 15 4YZ -0.06311 -0.01771 -0.02679 -0.00021 0.01662 16 2 C 1S 0.00561 0.00361 0.00916 0.01442 -0.02868 17 2S 0.36746 -0.10954 -0.03780 0.00449 -0.30357 18 2PX 0.11388 0.02658 0.00759 -0.14355 0.02904 19 2PY -0.04481 -0.08901 -0.02342 0.08282 0.00244 20 2PZ 0.06637 0.00322 -0.05555 -0.03795 -0.02717 21 3S -0.59740 0.47730 0.27861 -1.18522 1.76249 22 3PX -0.40800 0.10675 0.41388 -0.08220 0.13759 23 3PY -0.07130 0.23451 0.24248 -0.47458 0.02885 24 3PZ -0.30632 0.25059 0.30413 -0.03823 0.41484 25 4XX -0.10661 0.00706 0.01182 0.06358 -0.22431 26 4YY -0.06107 0.02944 -0.02756 0.02630 -0.01708 27 4ZZ 0.11869 0.02878 0.02906 -0.06332 0.27085 28 4XY 0.15491 0.14158 0.11315 -0.00518 -0.05460 29 4XZ 0.01208 -0.15068 0.00298 -0.08389 -0.08769 30 4YZ -0.15094 -0.07669 -0.01172 -0.10068 0.20977 31 3 C 1S -0.00515 0.01094 -0.01538 -0.04007 0.01844 32 2S -0.02753 -0.11572 -0.24890 -0.33214 0.01528 33 2PX -0.09380 -0.06526 -0.08838 0.06799 -0.06629 34 2PY -0.04069 0.00970 -0.05229 0.06199 -0.05893 35 2PZ -0.01351 -0.03934 0.00447 0.00914 -0.03945 36 3S -0.04311 -0.13997 0.60504 2.13244 -0.84057 37 3PX 0.25892 0.14756 -0.44259 0.25123 -0.17514 38 3PY -0.13958 -0.11578 0.40179 -0.31314 0.35858 39 3PZ 0.02207 0.35918 -0.03972 0.42047 -0.30053 40 4XX 0.04280 0.04342 -0.06330 -0.06723 -0.00223 41 4YY 0.05307 0.07617 0.06354 -0.10628 0.01112 42 4ZZ -0.12702 -0.07944 0.05794 0.16409 0.02162 43 4XY 0.20400 -0.04858 0.01542 -0.07430 -0.02193 44 4XZ 0.01634 -0.07402 -0.11246 -0.10258 0.00154 45 4YZ -0.23035 0.12218 -0.06976 -0.02881 -0.01322 46 4 C 1S -0.00246 -0.00658 -0.00424 0.00702 -0.00450 47 2S -0.22204 0.00971 -0.02809 0.36533 -0.24150 48 2PX -0.02278 -0.00018 -0.11009 -0.05009 -0.02259 49 2PY 0.13946 -0.03536 0.06042 -0.11752 0.02725 50 2PZ 0.04204 0.02233 -0.03012 -0.03276 -0.03466 51 3S -0.41143 0.10119 -0.46116 -0.81765 0.68707 52 3PX -0.09573 -0.07385 0.11152 0.27469 0.03054 53 3PY -0.90074 0.42083 -0.80769 1.77871 -0.84517 54 3PZ 0.26235 -0.18210 0.11046 0.11089 0.15276 55 4XX 0.02008 0.08024 -0.08491 -0.37214 0.21072 56 4YY -0.04408 -0.06863 0.05555 0.12352 -0.09794 57 4ZZ 0.03538 -0.06052 0.01538 0.18317 -0.05761 58 4XY -0.00606 -0.03081 0.01989 0.04394 0.02712 59 4XZ 0.26240 0.15471 0.10485 -0.03739 0.05561 60 4YZ -0.05905 0.02658 -0.01444 0.01352 -0.00663 61 5 C 1S -0.00177 -0.00394 -0.00359 -0.00914 0.00680 62 2S -0.18931 -0.06598 -0.12737 -0.11405 0.01481 63 2PX 0.11928 0.04001 0.03205 -0.05609 0.02836 64 2PY -0.11498 -0.05167 0.06439 0.18432 -0.05871 65 2PZ 0.07318 0.04857 0.00354 -0.08871 0.03120 66 3S 0.05823 0.01417 -0.36575 1.47017 -1.14881 67 3PX 0.00778 -0.15881 0.09340 -0.48476 0.30941 68 3PY 0.15160 0.01473 0.20998 -0.99325 0.32858 69 3PZ -0.25296 -0.13726 -0.01847 -0.44858 0.27348 70 4XX -0.24195 -0.05260 -0.07491 -0.15877 -0.01796 71 4YY 0.08328 0.08743 0.01271 -0.05037 0.15233 72 4ZZ 0.18293 -0.04560 0.06135 0.21952 -0.14236 73 4XY -0.06452 -0.05057 -0.04903 -0.01795 -0.04317 74 4XZ 0.21230 0.03293 0.13431 0.05033 -0.07793 75 4YZ 0.01969 0.03381 0.04040 0.14329 -0.19331 76 6 C 1S 0.00756 -0.00623 0.00118 0.00489 -0.00492 77 2S 0.19156 -0.00199 0.07843 -0.02735 -0.18227 78 2PX -0.06829 -0.05569 -0.05539 0.06406 0.00343 79 2PY -0.08829 -0.14341 0.00083 0.09465 -0.15007 80 2PZ -0.06576 -0.02148 -0.03210 0.05146 -0.04991 81 3S -0.32011 0.38778 0.32057 -1.40356 0.86563 82 3PX 0.14337 -0.15103 -0.20904 0.29925 -0.39795 83 3PY 0.09243 0.29544 0.40618 -0.69750 0.62986 84 3PZ 0.34891 -0.01942 -0.03627 0.28260 -0.26928 85 4XX 0.21180 0.07394 -0.00400 -0.00938 -0.09266 86 4YY -0.06660 -0.04072 0.04509 0.13771 0.00751 87 4ZZ -0.16391 -0.06049 -0.04887 -0.13128 0.09895 88 4XY -0.10413 -0.09070 0.03332 0.01858 0.06182 89 4XZ -0.23202 -0.00347 -0.14557 0.00859 0.01350 90 4YZ 0.02722 -0.08357 0.09706 0.27259 -0.12203 91 7 H 1S -0.06377 0.07394 0.07847 0.14339 -0.20332 92 2S -0.08002 0.06985 0.15278 0.01836 -0.02668 93 8 H 1S 0.02677 0.20562 -0.17095 -0.13192 -0.02451 94 2S 0.06403 0.14186 -0.13456 0.00241 -0.07947 95 9 H 1S -0.02797 0.02982 -0.04025 0.08264 0.08788 96 2S 0.01736 0.05972 -0.01864 0.25710 -0.11952 97 10 H 1S 0.00295 -0.05580 0.15794 0.04034 0.07899 98 2S -0.05084 0.07731 0.06451 -0.14778 0.17771 99 11 O 1S -0.01479 0.00733 -0.01315 0.01612 -0.00854 100 2S -0.25144 0.14033 -0.23538 0.21881 -0.02460 101 2PX -0.00177 0.03196 -0.03707 -0.00938 -0.01235 102 2PY -0.00468 -0.05479 0.04558 0.08338 -0.07918 103 2PZ 0.04991 -0.01686 -0.00248 -0.00585 0.01813 104 3S 1.07707 -0.50351 0.95810 -1.25227 0.43773 105 3PX -0.02032 -0.02689 0.04205 0.05387 -0.01542 106 3PY -0.27415 0.15071 -0.26266 0.21344 -0.03608 107 3PZ -0.10502 0.04060 0.01683 -0.05598 -0.02454 108 4XX -0.07032 0.01816 -0.13157 0.15358 -0.07468 109 4YY -0.06351 0.03849 -0.02616 0.11707 -0.02574 110 4ZZ 0.01697 0.03355 0.02666 -0.19232 0.08325 111 4XY -0.04493 -0.01523 -0.15665 -0.10479 0.04892 112 4XZ -0.18482 -0.09830 -0.11595 0.04252 -0.04449 113 4YZ 0.17978 0.00652 -0.00606 -0.01935 0.01274 114 12 O 1S 0.00649 0.01343 0.01286 -0.01300 -0.00022 115 2S 0.08994 0.17928 0.31208 -0.10921 -0.00066 116 2PX 0.01024 0.01264 0.00012 -0.00945 -0.01553 117 2PY 0.01579 -0.05185 0.04767 0.09378 -0.03146 118 2PZ -0.01421 -0.03022 -0.00494 0.01463 -0.00714 119 3S -0.39392 -0.95618 -1.17382 0.84301 -0.10740 120 3PX -0.02847 0.02902 0.02787 -0.03066 -0.01090 121 3PY -0.11642 -0.19443 -0.30249 0.12469 0.04069 122 3PZ 0.03740 0.03865 -0.01579 0.01945 0.00405 123 4XX 0.13585 0.00367 0.07990 -0.06559 0.00216 124 4YY -0.01985 0.08383 0.07738 -0.05264 0.02320 125 4ZZ -0.05709 -0.01226 -0.01985 0.07422 -0.04334 126 4XY -0.11432 0.03879 -0.05825 0.00824 0.07464 127 4XZ 0.23578 0.11055 0.06483 -0.15368 0.00381 128 4YZ 0.11044 0.07560 0.05444 -0.03073 0.10388 129 13 C 1S -0.01825 0.04160 0.01928 0.01366 0.00042 130 2S -0.03457 0.08743 0.30113 0.27052 0.50139 131 2PX -0.00201 0.01342 -0.00874 -0.01054 -0.03900 132 2PY 0.06422 -0.03679 0.15873 -0.06711 -0.04827 133 2PZ -0.01537 0.05935 -0.08728 -0.10249 -0.20267 134 3S 0.36846 -0.64878 -0.69344 -0.33905 -0.19231 135 3PX -0.31222 1.09845 0.23365 -0.18253 -0.33291 136 3PY -0.20042 -0.06715 0.15802 0.06983 -0.04541 137 3PZ -0.04112 0.13869 0.28791 0.31921 0.48585 138 4XX 0.07477 0.25750 -0.03113 -0.05925 0.13484 139 4YY -0.14921 -0.00854 0.16464 0.13293 -0.04642 140 4ZZ 0.05373 -0.17143 -0.14762 -0.10027 -0.16658 141 4XY 0.01401 0.16898 -0.52985 0.15795 0.16998 142 4XZ -0.12201 0.31374 0.07148 -0.10426 -0.21932 143 4YZ 0.02083 -0.14551 0.14948 -0.21150 -0.02914 144 14 H 1S 0.02070 -0.42135 0.01117 0.16737 0.12999 145 2S 0.07804 -0.24885 -0.06600 -0.00869 -0.00757 146 15 H 1S -0.20450 0.45970 0.10013 -0.00563 -0.18708 147 2S -0.02081 0.16957 -0.00965 -0.14090 -0.16513 148 16 C 1S -0.03254 -0.00326 0.05329 0.01272 -0.01010 149 2S -0.21416 -0.25503 0.72421 -0.25672 0.35610 150 2PX -0.03280 0.09096 0.02995 -0.00779 -0.06718 151 2PY 0.02825 0.04213 -0.16576 0.13271 -0.16184 152 2PZ 0.01616 0.03463 0.03962 0.01333 -0.03620 153 3S 0.92132 0.62950 -2.68459 0.08748 0.22115 154 3PX -0.02879 -0.61110 0.63884 -0.33676 0.21337 155 3PY 0.15577 -0.43476 1.34828 -0.44014 0.09904 156 3PZ -0.18566 0.13369 0.63494 0.18687 0.02461 157 4XX -0.08338 -0.01016 0.25967 0.19799 0.12035 158 4YY 0.28886 -0.04746 -0.04104 0.11143 -0.07724 159 4ZZ -0.23037 0.11389 -0.24788 -0.25246 -0.10847 160 4XY 0.10765 0.29274 -0.35489 0.10134 -0.20914 161 4XZ -0.04203 -0.11570 0.19487 0.15145 -0.06238 162 4YZ 0.12584 -0.23193 -0.02667 -0.11972 0.09389 163 17 H 1S -0.36808 0.12334 0.01083 0.06725 -0.00587 164 2S -0.02785 0.07017 -0.29190 0.08131 -0.06886 165 18 C 1S 0.01006 -0.02334 -0.03694 -0.01226 -0.01089 166 2S 0.12192 -0.47470 -0.39809 -0.31902 0.01202 167 2PX 0.02045 -0.05857 -0.03324 -0.15611 -0.01363 168 2PY 0.03567 0.27244 -0.04588 0.09945 0.12221 169 2PZ 0.01804 -0.07157 -0.08933 -0.11992 -0.04506 170 3S -0.10680 -0.37196 2.95058 -0.03001 -0.68624 171 3PX -0.23243 0.03220 1.39986 0.16259 -0.27849 172 3PY -0.20782 -0.27335 -0.97323 0.03227 0.30000 173 3PZ -0.22100 -0.02093 1.06448 -0.08266 -0.17637 174 4XX 0.11661 -0.06898 0.03989 0.25556 -0.10591 175 4YY -0.16423 0.30047 0.25777 -0.03792 0.03233 176 4ZZ 0.06457 -0.33540 -0.30113 -0.25370 0.00350 177 4XY -0.19014 0.11672 -0.00355 -0.14999 -0.17842 178 4XZ -0.03576 0.07171 0.03810 0.23670 0.12287 179 4YZ -0.05248 -0.10164 0.06427 -0.22149 -0.27891 180 19 H 1S -0.10413 0.03423 0.13324 -0.26366 -0.25945 181 2S -0.01374 0.09244 0.50751 0.12025 -0.00747 182 20 C 1S 0.00676 0.01739 -0.03640 0.01872 0.01697 183 2S 0.28689 0.21847 -0.48394 0.48388 0.35334 184 2PX -0.03624 0.10051 -0.05310 -0.00968 0.01815 185 2PY 0.11558 0.10725 -0.11049 0.18965 0.09798 186 2PZ -0.04587 0.02860 -0.02090 -0.05287 0.04677 187 3S -0.56465 -0.70871 2.15259 -0.90246 -1.34805 188 3PX 0.21550 -0.09521 -0.57040 0.41274 0.34900 189 3PY -0.15216 -0.39657 1.34978 -0.63879 -0.65819 190 3PZ -0.05723 0.43071 -0.38918 0.25040 0.32642 191 4XX 0.12833 0.03793 -0.10639 0.17778 0.34923 192 4YY -0.23942 -0.00223 0.05632 -0.19114 -0.05683 193 4ZZ 0.08086 0.00113 0.08694 -0.00632 -0.34849 194 4XY 0.12853 -0.05617 -0.23920 0.29441 0.21388 195 4XZ -0.05022 -0.05051 -0.00633 -0.04758 0.21540 196 4YZ 0.04720 0.22230 0.07214 0.01304 -0.15175 197 21 H 1S 0.20886 0.07892 0.06362 0.10054 -0.00264 198 2S -0.07694 -0.16839 0.34603 -0.22616 -0.18298 199 22 C 1S 0.01473 -0.03074 0.00304 -0.01351 -0.03086 200 2S 0.29383 -0.45026 -0.10767 -0.07613 -0.49434 201 2PX 0.05297 -0.00718 -0.11338 0.00312 -0.17299 202 2PY 0.18935 -0.17673 -0.23754 0.02262 -0.06208 203 2PZ 0.00784 -0.00943 -0.01654 -0.03272 -0.14585 204 3S -0.31361 0.93396 -2.28248 0.79510 1.83503 205 3PX -0.07280 0.62144 -0.99107 0.31118 0.98852 206 3PY -0.36101 0.64594 -0.76078 0.20246 0.70874 207 3PZ 0.10291 0.35312 -0.66201 0.30472 0.54535 208 4XX -0.03540 -0.16846 -0.06887 -0.10504 0.16212 209 4YY -0.06595 0.38162 0.08170 0.08961 0.11329 210 4ZZ 0.13883 -0.27698 -0.10179 0.02691 -0.30978 211 4XY -0.12562 -0.13473 0.13119 0.05121 0.18273 212 4XZ -0.14352 0.02093 0.16929 0.00793 0.21115 213 4YZ -0.00870 -0.15712 0.26816 0.07114 0.06189 214 23 H 1S 0.11941 0.18247 -0.31411 -0.02994 -0.14720 215 2S -0.10859 0.24641 -0.24832 0.13444 0.43459 171 172 173 174 175 V V V V V Eigenvalues -- 2.17183 2.23292 2.26144 2.27817 2.29219 1 1 C 1S -0.00926 0.00499 0.00699 0.00557 -0.00552 2 2S -0.25742 0.00041 0.04328 0.21332 -0.01650 3 2PX 0.07330 -0.00649 -0.09249 0.00729 -0.01820 4 2PY -0.09845 -0.00504 0.00950 0.08376 -0.02549 5 2PZ -0.02076 -0.06326 0.00920 0.03705 -0.07020 6 3S 0.57029 -0.20655 -0.00649 -0.79598 0.46213 7 3PX 0.52171 -0.50192 -0.89938 2.11716 0.15329 8 3PY 1.71739 -0.31142 0.14811 -0.46705 1.07800 9 3PZ 0.62138 -0.30942 -0.58281 1.09614 0.31336 10 4XX 0.20276 -0.19678 0.03623 0.16028 -0.26831 11 4YY -0.02299 -0.00422 -0.04483 -0.12167 -0.00208 12 4ZZ -0.13075 0.20402 0.03774 -0.09199 0.27707 13 4XY 0.02442 -0.10786 -0.00773 0.03054 -0.15871 14 4XZ -0.04924 0.18129 -0.06656 -0.02935 0.03791 15 4YZ 0.03721 -0.05095 -0.03949 -0.03107 0.03578 16 2 C 1S 0.01406 -0.00256 0.01635 -0.02099 0.03494 17 2S 0.59871 -0.17319 0.16650 -0.42388 0.44175 18 2PX -0.02328 -0.05758 -0.02071 -0.05355 0.00349 19 2PY 0.15322 0.00023 -0.01145 -0.11033 -0.04975 20 2PZ 0.01060 -0.01707 0.02143 -0.03615 0.05103 21 3S -1.15117 0.11795 -1.11342 1.86240 -1.70260 22 3PX -0.08598 -0.17573 -0.39322 1.51817 -0.01579 23 3PY -1.13956 0.28800 0.42436 -0.85279 -0.90536 24 3PZ -0.67240 0.04630 -0.09209 0.62782 -0.89991 25 4XX -0.10248 -0.16152 0.01002 0.22532 -0.32337 26 4YY -0.13799 0.01971 0.00748 -0.11061 -0.04229 27 4ZZ 0.15377 0.17947 -0.01624 -0.07363 0.32889 28 4XY -0.13724 0.13079 -0.00912 0.20429 0.06610 29 4XZ 0.34507 0.10240 -0.21391 0.05464 0.46468 30 4YZ 0.17622 -0.23233 0.13895 -0.01632 0.12840 31 3 C 1S -0.03218 0.01411 -0.00292 0.00919 0.01510 32 2S 0.15874 0.20401 -0.10225 0.14129 0.06350 33 2PX 0.12603 -0.02763 -0.05913 0.05802 -0.03196 34 2PY -0.11747 0.03118 -0.00174 -0.01707 -0.15404 35 2PZ 0.02914 0.03898 -0.00073 0.02525 -0.05361 36 3S 1.82521 -0.94162 0.18353 -1.19420 -0.07742 37 3PX 0.58425 -0.20894 0.01510 -1.58807 -0.17212 38 3PY 0.51591 -0.31713 -0.19979 -1.19888 -0.86440 39 3PZ -0.21207 0.09869 0.14254 -0.31166 0.32965 40 4XX -0.14668 0.12517 -0.16205 -0.08577 -0.19268 41 4YY -0.11370 0.01911 -0.01336 0.15755 0.17002 42 4ZZ 0.19950 -0.16652 0.20593 -0.05872 0.07015 43 4XY 0.08671 0.00591 -0.05538 0.24673 -0.16838 44 4XZ 0.15415 -0.31327 0.05556 -0.28945 0.03999 45 4YZ -0.20699 -0.18410 0.08858 -0.06901 0.16069 46 4 C 1S 0.01048 0.00096 0.01302 -0.01008 0.00287 47 2S 0.32343 0.06369 0.00478 -0.16115 -0.10903 48 2PX -0.02425 -0.09561 -0.01230 -0.00971 -0.02929 49 2PY -0.01943 -0.03214 -0.00676 0.02174 0.06345 50 2PZ -0.03020 0.03524 -0.05792 0.00271 -0.05816 51 3S -1.50710 0.10565 -0.31744 0.83514 -0.39022 52 3PX 1.23073 -0.52114 -0.31860 -2.05436 -1.28667 53 3PY -0.17464 -0.10577 0.20036 0.01000 0.20214 54 3PZ 0.62513 -0.43652 -0.22408 -1.17420 -0.70909 55 4XX 0.05879 0.10199 -0.07629 0.07538 -0.23240 56 4YY 0.01730 -0.04850 -0.07461 0.12091 0.00498 57 4ZZ -0.11645 -0.05418 0.17971 -0.17333 0.25677 58 4XY -0.08580 -0.02645 0.06911 -0.06340 0.06139 59 4XZ -0.22368 -0.13998 0.05064 -0.10892 0.22697 60 4YZ -0.06305 0.01328 0.02172 -0.02883 0.02735 61 5 C 1S 0.00423 -0.00372 -0.01265 -0.01679 -0.01953 62 2S -0.13075 0.03551 -0.01869 -0.27604 -0.21261 63 2PX 0.03084 -0.07542 -0.01591 -0.00618 0.02941 64 2PY 0.07036 0.07775 -0.01417 0.24938 0.04481 65 2PZ 0.02184 0.01661 -0.05299 0.01237 -0.03669 66 3S 0.16235 -0.03040 0.77494 0.89886 1.60104 67 3PX -0.19684 -0.04015 -0.08795 -0.51208 -0.62187 68 3PY -0.67586 0.52409 -0.04036 1.04557 0.33397 69 3PZ 0.03708 0.23845 -0.18832 -0.45754 -0.49665 70 4XX 0.11069 0.12762 -0.07560 0.20534 -0.04044 71 4YY 0.00783 -0.06035 0.04695 -0.21528 -0.05431 72 4ZZ -0.10477 -0.10535 0.02179 -0.04665 0.09335 73 4XY 0.04524 0.22987 -0.19858 0.07083 -0.01132 74 4XZ -0.15593 0.01198 0.09217 0.24897 0.21957 75 4YZ 0.07697 -0.41441 0.14059 0.22585 -0.09732 76 6 C 1S 0.01229 -0.01609 -0.01251 0.01757 0.00146 77 2S 0.06617 -0.06830 -0.04537 0.31780 0.17735 78 2PX 0.05795 0.01127 -0.05317 -0.04278 -0.02430 79 2PY 0.09344 0.02779 -0.07042 0.22765 0.03937 80 2PZ 0.05884 -0.06611 -0.00321 0.01703 -0.05936 81 3S -1.71137 1.05839 0.48013 -0.86067 -0.86286 82 3PX 0.62789 -0.18740 -0.15049 0.45288 0.57427 83 3PY -0.25258 0.11735 -0.58014 1.14599 -0.17292 84 3PZ 0.39924 -0.42175 -0.02181 0.48451 0.37510 85 4XX -0.00530 -0.17392 0.06448 -0.15277 -0.11843 86 4YY 0.13986 0.07488 -0.04297 0.24608 0.02800 87 4ZZ -0.14840 0.10267 -0.05268 -0.06644 0.07005 88 4XY 0.05413 0.29466 -0.11109 0.09984 -0.01856 89 4XZ -0.10430 0.14381 0.10322 -0.33841 -0.01050 90 4YZ -0.05283 -0.32680 0.24205 0.10986 0.15629 91 7 H 1S -0.33649 -0.03867 0.11175 -0.00660 -0.39330 92 2S -0.09986 0.00913 0.04067 0.05895 -0.12636 93 8 H 1S -0.40863 0.21170 -0.05020 0.12259 0.11911 94 2S -0.09367 0.04583 0.01616 -0.04821 0.20671 95 9 H 1S 0.05345 -0.07066 0.00861 -0.28256 -0.06675 96 2S 0.12568 -0.11041 0.00697 0.00347 0.08203 97 10 H 1S 0.01677 0.01912 -0.09715 0.29968 0.01193 98 2S -0.16132 0.06850 -0.07289 -0.00633 -0.16581 99 11 O 1S -0.00805 -0.00317 -0.00210 0.00194 0.00172 100 2S -0.24432 0.01629 0.08241 0.00980 0.00197 101 2PX 0.04661 -0.02084 -0.03766 -0.06282 -0.04645 102 2PY 0.04664 -0.02815 -0.04691 0.05726 0.00008 103 2PZ 0.00801 -0.00414 -0.01417 -0.04285 -0.02716 104 3S 0.82726 0.06172 -0.11928 -0.20838 -0.03723 105 3PX -0.28710 0.12190 0.10911 0.44882 0.29795 106 3PY -0.27558 -0.01184 0.03542 0.04329 0.00046 107 3PZ -0.06428 0.07484 0.07991 0.23639 0.15950 108 4XX -0.06775 -0.07032 0.02489 -0.13848 0.09586 109 4YY -0.09328 0.01846 0.01080 0.04667 0.00113 110 4ZZ 0.06863 0.04690 -0.01862 0.06881 -0.08369 111 4XY 0.20666 -0.13756 -0.04188 -0.36242 -0.25886 112 4XZ 0.04369 0.10554 -0.03606 0.09703 -0.10168 113 4YZ -0.00538 -0.03385 -0.10943 -0.17403 -0.12917 114 12 O 1S -0.01348 0.00198 -0.00554 0.00072 -0.00638 115 2S -0.30104 0.04543 -0.01141 0.11401 -0.21740 116 2PX 0.03972 -0.03531 -0.03990 0.06046 0.01483 117 2PY 0.01164 -0.00388 0.02494 0.06962 -0.02700 118 2PZ 0.01217 -0.02378 -0.00933 0.04436 -0.01407 119 3S 1.31905 -0.18607 0.19660 -0.29820 0.83164 120 3PX -0.24477 0.14550 0.19155 -0.42371 -0.12098 121 3PY 0.25242 -0.02695 0.05678 -0.08787 0.17050 122 3PZ -0.04699 0.08423 0.11167 -0.24933 0.04845 123 4XX -0.02671 0.06517 -0.05777 0.03657 0.20118 124 4YY -0.16995 0.02203 0.01914 -0.00876 -0.13002 125 4ZZ 0.08930 -0.07100 0.01497 0.02136 -0.13917 126 4XY -0.26824 0.08947 0.16113 -0.34469 -0.12026 127 4XZ -0.06756 -0.09025 0.05153 0.01931 -0.11027 128 4YZ -0.07366 0.07808 0.06065 -0.20034 0.10867 129 13 C 1S 0.02116 -0.02907 -0.04676 -0.02190 0.01631 130 2S 0.25189 0.01696 0.16176 -0.00199 -0.01272 131 2PX -0.03019 -0.04457 -0.07355 -0.01860 0.00719 132 2PY 0.03053 0.01758 -0.02248 -0.02862 0.06773 133 2PZ 0.06974 -0.12929 -0.20863 -0.10518 0.09624 134 3S -1.55933 1.21945 1.60603 1.14859 -1.24281 135 3PX 0.60008 -0.05885 -0.13367 -0.09485 0.22353 136 3PY -0.01980 -0.07066 -0.01484 0.10726 0.27950 137 3PZ 0.62441 -0.47678 -0.48374 -0.39555 0.28599 138 4XX 0.38028 -0.15189 -0.02726 -0.02240 -0.13579 139 4YY -0.17983 -0.04091 -0.24274 -0.08659 0.17651 140 4ZZ -0.20830 0.15052 0.17115 0.07900 -0.02307 141 4XY -0.09732 -0.08950 0.10293 0.18212 0.09564 142 4XZ -0.04427 0.06792 -0.03277 0.08133 -0.06144 143 4YZ 0.01088 -0.05980 0.05378 -0.06670 -0.01249 144 14 H 1S -0.16566 -0.04491 -0.09494 -0.08651 0.14027 145 2S -0.15583 -0.01978 -0.01860 0.00193 -0.03820 146 15 H 1S 0.05124 -0.01050 -0.14753 -0.00627 0.10129 147 2S 0.17247 0.02978 0.03786 -0.03483 0.09203 148 16 C 1S -0.04611 0.03037 0.01804 0.03474 0.01595 149 2S -0.31021 -0.05725 0.53577 0.49768 -0.19901 150 2PX -0.03161 0.07708 -0.00687 0.02981 0.03018 151 2PY -0.00829 0.09108 -0.10913 -0.07783 0.07560 152 2PZ 0.07203 0.03409 -0.00376 -0.03146 0.06035 153 3S 1.10022 -0.97108 -1.38647 -1.17832 0.08285 154 3PX 0.24137 0.19917 0.05418 -0.16889 -0.20724 155 3PY -0.44810 0.75331 1.00729 0.75813 -0.31720 156 3PZ 0.14264 -0.12792 -0.21015 -0.09060 -0.14905 157 4XX -0.03659 -0.08772 -0.23404 -0.13009 0.03021 158 4YY 0.06628 0.19753 -0.02342 -0.11049 -0.15048 159 4ZZ -0.05845 -0.04050 0.17278 0.19854 0.23915 160 4XY -0.00146 0.05035 0.03572 0.02724 0.04764 161 4XZ 0.09594 0.02455 -0.10497 -0.09081 -0.05848 162 4YZ 0.06052 0.21755 0.39227 0.07006 -0.03724 163 17 H 1S -0.11088 -0.24011 -0.15013 0.02479 0.16778 164 2S 0.11428 -0.10084 -0.18808 -0.21119 0.10005 165 18 C 1S -0.00828 -0.03100 -0.01200 0.00080 0.01366 166 2S -0.38601 -0.27684 -0.04914 0.28832 -0.13078 167 2PX -0.10048 -0.01248 0.04832 0.09230 -0.06710 168 2PY 0.13024 0.08127 0.13456 0.05893 -0.01413 169 2PZ -0.06641 -0.01551 0.04380 0.05079 0.00192 170 3S 0.56694 1.33797 0.15386 -0.80889 0.22049 171 3PX 0.23209 0.54982 0.25108 -0.28372 0.00028 172 3PY -0.49367 -0.57599 -0.15679 0.33671 -0.14133 173 3PZ 0.28895 0.40301 0.13005 -0.03353 0.13196 174 4XX -0.22791 0.03651 -0.15919 -0.12918 -0.03744 175 4YY 0.22028 0.07265 0.14906 -0.03899 -0.00060 176 4ZZ -0.00514 -0.15572 -0.05332 0.08869 0.12599 177 4XY 0.02765 -0.02611 -0.06775 0.04117 0.21357 178 4XZ -0.00138 0.29242 0.04856 0.15151 -0.04271 179 4YZ -0.00913 0.04742 0.09757 -0.04888 -0.07229 180 19 H 1S 0.06887 -0.05582 0.04609 -0.04966 0.07615 181 2S 0.17362 0.24232 0.09088 -0.06017 0.01112 182 20 C 1S -0.03908 0.02670 0.01760 0.00324 -0.03258 183 2S -0.25454 0.49660 0.24175 0.13651 -0.93953 184 2PX -0.04575 -0.01574 0.04233 0.01387 -0.05794 185 2PY 0.08336 0.08853 0.03142 0.01098 -0.19492 186 2PZ 0.03881 -0.06735 0.01101 0.00105 0.04591 187 3S 1.59354 -1.20433 -1.15362 -0.94486 2.36354 188 3PX 0.01715 0.03639 0.32895 0.20275 0.12181 189 3PY 0.80371 -0.64216 -0.99905 -0.62265 1.43236 190 3PZ -0.26424 0.04316 -0.15599 0.16259 -0.35562 191 4XX 0.04996 -0.14678 -0.35724 0.03386 0.11307 192 4YY -0.15510 -0.17811 -0.05457 0.07741 0.00669 193 4ZZ 0.11543 0.28231 0.38938 -0.16214 0.03646 194 4XY 0.07466 0.00587 0.05128 0.05472 0.02916 195 4XZ -0.11094 -0.16918 -0.01643 0.03166 -0.08689 196 4YZ 0.01390 -0.08998 -0.43071 -0.18437 0.04094 197 21 H 1S 0.10992 0.06755 -0.21280 -0.15048 0.06662 198 2S 0.16486 -0.15190 -0.20398 -0.10534 0.35190 199 22 C 1S 0.00342 -0.00014 -0.02770 -0.02426 0.01352 200 2S -0.05568 0.13093 -0.16380 -0.28272 0.03117 201 2PX -0.02799 0.07575 0.00072 -0.02121 -0.02790 202 2PY -0.09257 -0.05753 -0.12097 -0.02124 0.01904 203 2PZ -0.00454 0.07455 0.06035 -0.00919 -0.04097 204 3S -1.02650 -0.45927 0.80885 1.45501 -1.12868 205 3PX -0.41485 -0.08017 0.29749 0.71911 -0.53059 206 3PY -0.07245 -0.32902 0.42293 0.57805 -0.40288 207 3PZ -0.16997 0.08004 0.42279 0.21294 -0.31406 208 4XX -0.27798 -0.17286 -0.39281 0.15964 -0.04848 209 4YY 0.22856 0.04550 0.14014 0.00263 0.02066 210 4ZZ 0.00955 0.09788 0.16332 -0.15994 0.06821 211 4XY -0.03661 -0.05021 0.02782 0.10234 0.04461 212 4XZ -0.09672 0.00404 0.30610 -0.01894 0.02369 213 4YZ -0.09320 0.01867 -0.05083 -0.06422 -0.19915 214 23 H 1S 0.10311 0.03076 -0.01743 0.00342 0.00337 215 2S -0.08008 -0.05831 0.17736 0.22730 -0.17602 176 177 178 179 180 V V V V V Eigenvalues -- 2.31758 2.33258 2.35530 2.39521 2.40755 1 1 C 1S 0.00612 0.01646 -0.00948 0.00234 0.04090 2 2S 0.01711 0.06917 0.04506 0.01651 0.06542 3 2PX 0.18639 -0.06306 0.03536 0.00397 -0.03796 4 2PY 0.00263 -0.00572 0.00614 0.05073 -0.03870 5 2PZ 0.08250 -0.04253 0.00049 -0.01580 -0.05659 6 3S -0.56866 -0.91658 -0.07497 -0.41779 -0.96761 7 3PX 1.73899 -0.72043 0.91896 0.26457 -0.16517 8 3PY -0.55069 -0.79502 0.28810 -0.65776 -0.56402 9 3PZ 0.82062 -0.57044 0.38057 -0.07083 -0.15813 10 4XX -0.26188 -0.10332 -0.08015 -0.06770 -0.00770 11 4YY 0.02078 -0.06331 0.04631 -0.00053 -0.06801 12 4ZZ 0.24040 0.19350 -0.02191 0.05756 0.16157 13 4XY 0.07263 -0.03865 -0.04756 -0.07375 -0.08827 14 4XZ 0.22124 0.11603 0.08305 0.04429 -0.22318 15 4YZ 0.08175 -0.11953 0.06163 0.02788 -0.10406 16 2 C 1S -0.04281 0.00087 0.00279 -0.01821 -0.00901 17 2S -0.65649 -0.14153 -0.38924 -0.48096 -0.11901 18 2PX -0.00338 -0.04963 0.08183 -0.01187 0.02763 19 2PY -0.16415 0.10321 -0.09503 -0.04510 -0.07051 20 2PZ -0.05311 -0.06419 -0.06943 -0.07595 0.00188 21 3S 2.47679 0.55727 0.91558 1.59487 0.33538 22 3PX 0.93637 0.28687 0.00765 0.14526 0.04166 23 3PY -0.13428 0.72668 -0.32371 0.43454 -0.15752 24 3PZ 1.05365 0.72430 0.16163 0.79621 0.24300 25 4XX 0.04512 -0.02326 0.00978 0.04336 0.11653 26 4YY 0.09427 0.11093 -0.09185 -0.06565 -0.25400 27 4ZZ -0.08208 -0.03278 0.19702 0.11587 0.11820 28 4XY -0.19054 0.31647 -0.07060 -0.00691 -0.01651 29 4XZ 0.04510 -0.10846 0.08041 -0.10473 -0.08134 30 4YZ -0.34549 -0.27209 -0.01371 0.11793 -0.03445 31 3 C 1S -0.03073 0.03041 0.00440 0.01065 -0.03165 32 2S -0.32322 0.27828 0.26505 0.27292 0.27420 33 2PX 0.07237 0.12981 -0.01956 0.07301 0.06185 34 2PY 0.20661 0.06783 -0.05849 0.01619 -0.03421 35 2PZ -0.01326 0.01933 0.00990 0.05544 0.05992 36 3S 0.90740 -2.15972 -0.67101 -1.48792 -0.14592 37 3PX 0.42533 -0.69325 0.11713 -0.31033 0.32414 38 3PY 0.32642 0.24434 -0.12957 0.27241 -0.32907 39 3PZ 0.40532 -1.00608 -0.14229 -0.70089 -0.03515 40 4XX -0.02400 -0.29687 -0.04357 0.06477 0.00958 41 4YY 0.11480 -0.06001 0.18948 0.06790 0.02942 42 4ZZ -0.10767 0.34746 -0.21272 -0.20490 -0.21481 43 4XY 0.30227 0.04088 -0.00726 -0.07828 -0.03551 44 4XZ 0.12391 0.24857 0.04569 -0.00539 0.04367 45 4YZ 0.21504 -0.27324 0.00149 0.17607 0.03128 46 4 C 1S 0.00895 0.00647 -0.01094 0.00066 0.05819 47 2S 0.02647 0.06156 -0.09620 0.03161 0.17265 48 2PX 0.15547 -0.09541 0.01868 -0.05459 -0.06611 49 2PY 0.00725 -0.01548 0.02693 0.02246 0.06312 50 2PZ 0.08592 -0.07855 0.03299 0.03180 -0.05102 51 3S 0.01175 0.30749 0.44822 0.24406 -1.35561 52 3PX 1.49211 -0.81165 -0.23190 -0.37523 -0.78513 53 3PY -0.10584 -0.58019 -0.17636 -0.41383 0.78047 54 3PZ 0.73553 -0.39481 0.04594 -0.09716 -0.38111 55 4XX -0.24388 -0.15263 0.01235 0.03276 0.02907 56 4YY 0.03844 -0.03963 0.03769 0.03918 -0.13841 57 4ZZ 0.24621 0.20188 -0.03301 -0.07408 0.22908 58 4XY -0.13082 0.09982 -0.07117 -0.09335 -0.07767 59 4XZ 0.11350 -0.05965 0.03658 -0.09173 -0.34127 60 4YZ -0.08732 -0.04819 0.00006 0.09415 0.08761 61 5 C 1S 0.04162 -0.01809 0.01165 -0.00096 -0.03346 62 2S 0.29094 -0.07815 0.03000 -0.04241 -0.32542 63 2PX 0.03881 -0.03412 0.01446 0.00143 -0.05491 64 2PY -0.11137 0.12211 0.00950 0.07722 0.23179 65 2PZ 0.00787 -0.04073 0.03126 -0.00454 -0.05054 66 3S -1.80829 0.08329 -0.37515 -0.32953 1.24154 67 3PX 0.56170 0.04979 0.07104 0.02421 -0.63807 68 3PY -0.16124 0.56717 0.21152 0.41103 0.32984 69 3PZ 0.36824 0.03064 -0.00632 -0.01389 -0.43504 70 4XX -0.01825 -0.02136 0.01733 0.10741 0.09122 71 4YY -0.19266 0.00328 -0.08964 -0.06227 0.01401 72 4ZZ 0.26474 -0.03434 0.06936 -0.06736 -0.13276 73 4XY 0.20676 0.00864 0.11074 -0.05462 -0.15783 74 4XZ -0.16683 0.17302 -0.03630 0.00337 0.23002 75 4YZ 0.06720 -0.14096 -0.05968 0.08579 -0.07794 76 6 C 1S 0.03877 -0.02462 0.01266 -0.00682 -0.03455 77 2S 0.26240 -0.19464 0.12486 0.04138 -0.21342 78 2PX 0.04245 0.00259 0.02398 -0.03676 -0.05165 79 2PY 0.18567 -0.04062 0.09887 0.03018 -0.10018 80 2PZ 0.01311 -0.04553 -0.00899 -0.01022 -0.05618 81 3S -1.03195 1.66820 -0.55773 0.56887 0.99738 82 3PX 0.27540 -0.60917 0.25006 -0.13323 -0.36411 83 3PY 0.68607 0.06517 0.39687 0.39925 0.15249 84 3PZ 0.19330 -0.43911 0.23971 -0.05063 -0.20195 85 4XX -0.09277 -0.06864 -0.04899 -0.12155 -0.05150 86 4YY -0.10720 0.10705 0.04662 0.08984 0.21064 87 4ZZ 0.28969 -0.03660 0.02903 0.02472 -0.15544 88 4XY -0.15477 0.12782 0.03215 -0.00914 0.12631 89 4XZ -0.19742 0.13596 -0.11945 0.01184 0.19457 90 4YZ -0.05555 0.06724 -0.10358 0.10136 0.11964 91 7 H 1S 0.23213 0.23081 -0.16051 -0.01673 -0.00049 92 2S 0.21502 0.25559 -0.00086 0.18372 0.00102 93 8 H 1S 0.13473 -0.38845 0.12569 0.08450 0.09657 94 2S 0.15078 -0.10626 0.03728 -0.19665 0.06693 95 9 H 1S 0.00839 -0.09006 -0.01940 -0.03896 -0.02909 96 2S -0.08171 -0.08603 -0.03112 -0.04075 0.09206 97 10 H 1S 0.10081 0.03153 0.06472 0.06067 0.01469 98 2S 0.03503 0.13344 -0.01473 0.05165 0.10257 99 11 O 1S -0.00202 -0.00705 0.00390 -0.00141 -0.00097 100 2S -0.03609 -0.08634 -0.03421 -0.07770 0.16428 101 2PX 0.07131 -0.03076 0.01186 -0.00916 -0.02172 102 2PY 0.01828 -0.00717 0.01179 0.01495 -0.09335 103 2PZ 0.03863 -0.02934 0.00864 0.00161 0.00710 104 3S 0.09379 0.45818 0.01411 0.29510 -0.31966 105 3PX -0.37592 0.14220 0.03225 0.09137 0.19455 106 3PY -0.01830 -0.09967 0.01498 -0.07305 0.08819 107 3PZ -0.18334 0.17704 -0.04420 -0.02115 0.03773 108 4XX 0.10991 0.07508 0.03716 -0.02237 0.05857 109 4YY -0.03441 -0.05189 -0.00759 -0.00302 -0.02204 110 4ZZ -0.10525 -0.07032 -0.01126 0.00796 0.00630 111 4XY 0.21692 -0.06254 -0.08129 -0.12080 -0.18559 112 4XZ -0.02965 -0.03679 0.00822 0.05110 0.08999 113 4YZ 0.09966 -0.21751 0.06286 0.10342 -0.03268 114 12 O 1S 0.00324 0.00260 -0.00325 -0.00174 -0.00392 115 2S 0.07871 0.12828 -0.11946 0.09130 0.10593 116 2PX 0.06961 -0.04319 0.03223 -0.00222 -0.02501 117 2PY -0.00377 0.04377 -0.04883 -0.00710 0.04007 118 2PZ 0.04011 -0.01268 0.00077 -0.00642 0.00434 119 3S -0.39553 -0.39720 0.32004 -0.38728 -0.20462 120 3PX -0.36941 0.23320 -0.23629 -0.01992 0.07163 121 3PY -0.09821 -0.06551 0.09071 -0.06032 -0.03667 122 3PZ -0.21673 0.08370 -0.03574 0.02236 0.01163 123 4XX 0.13685 0.01925 0.01833 -0.02645 0.01010 124 4YY -0.00681 0.06173 -0.05576 0.04115 -0.00208 125 4ZZ -0.11213 -0.03141 -0.01597 -0.03469 -0.01462 126 4XY -0.22037 0.20328 -0.19513 -0.05126 -0.01655 127 4XZ -0.07061 -0.02159 -0.04622 -0.01262 0.04185 128 4YZ -0.12340 0.02103 -0.00052 0.06073 0.00536 129 13 C 1S 0.04694 0.02012 0.01619 -0.00054 0.04707 130 2S 0.62956 0.10359 0.03791 -0.01884 -0.04403 131 2PX 0.01797 0.04729 0.05179 0.02775 -0.00012 132 2PY -0.06008 -0.08942 -0.03857 -0.06397 -0.04360 133 2PZ -0.04379 0.09049 0.07369 0.02128 0.13796 134 3S -1.48511 -1.06800 -0.62951 0.14753 -0.98827 135 3PX -0.28108 0.24574 -0.09563 -0.07054 0.12546 136 3PY -0.11018 -0.29121 0.09160 -0.41793 0.04765 137 3PZ 0.56471 0.54072 0.28070 0.04908 0.67982 138 4XX 0.12935 0.38636 0.24998 0.23009 0.18833 139 4YY -0.17518 0.02511 -0.00249 0.02636 -0.20676 140 4ZZ 0.00561 -0.41194 -0.23409 -0.25151 0.13836 141 4XY -0.10571 -0.01349 0.23780 -0.02122 -0.10270 142 4XZ -0.18689 0.23590 0.08809 0.22223 -0.67729 143 4YZ 0.09263 0.00066 -0.05668 0.12980 0.11225 144 14 H 1S 0.09573 -0.23413 -0.09766 -0.19079 0.26242 145 2S 0.31591 0.01332 0.14034 0.09308 -0.28992 146 15 H 1S -0.10206 0.18903 0.06049 0.08555 -0.40171 147 2S -0.04833 -0.03414 -0.07495 -0.07714 0.03315 148 16 C 1S -0.03989 -0.07307 -0.03226 -0.04996 -0.05000 149 2S -0.10164 -0.52227 -0.04380 -0.25784 -0.21539 150 2PX -0.10749 -0.06942 0.01447 -0.05477 -0.01189 151 2PY -0.11612 0.00136 -0.08126 -0.00011 -0.04649 152 2PZ 0.03441 -0.03601 -0.00098 -0.00934 0.06578 153 3S 1.21062 3.03696 1.03035 1.69714 1.55192 154 3PX 0.14968 -0.04013 -0.27763 0.00644 -0.21784 155 3PY -0.26484 -1.30110 -0.45880 -0.70629 -0.85735 156 3PZ 0.13251 -0.15295 -0.07339 0.00889 -0.01370 157 4XX -0.16975 -0.12050 0.23758 0.06364 -0.04256 158 4YY 0.03237 0.14290 -0.14658 0.32846 -0.04575 159 4ZZ 0.09046 -0.02788 -0.14719 -0.41483 0.03592 160 4XY 0.05433 -0.08629 0.08482 -0.10642 0.24629 161 4XZ 0.16097 0.05361 -0.10548 0.08550 0.08643 162 4YZ 0.02818 0.00164 -0.24134 -0.00372 -0.31236 163 17 H 1S -0.10324 -0.11400 0.14723 -0.21932 0.09587 164 2S -0.02651 0.22287 0.02374 0.19236 0.13738 165 18 C 1S -0.00333 0.03647 0.02126 0.01050 0.01022 166 2S -0.12645 0.49313 0.13523 0.29078 -0.12769 167 2PX -0.06580 0.05431 0.01503 -0.00638 -0.09162 168 2PY 0.09589 -0.03644 -0.09195 -0.05783 -0.00103 169 2PZ -0.01640 0.01289 -0.02417 0.06438 -0.04655 170 3S -0.65376 -2.52657 -0.83784 -1.19921 -0.71179 171 3PX -0.25117 -1.19115 -0.17019 -0.67173 -0.27738 172 3PY 0.11267 0.74060 0.18261 0.35099 0.10304 173 3PZ -0.12647 -0.59611 -0.52342 -0.30209 -0.25258 174 4XX -0.25199 -0.31221 0.22709 0.04131 -0.04193 175 4YY 0.13513 -0.02546 0.01798 -0.10536 0.12077 176 4ZZ 0.07940 0.31410 -0.20839 0.01656 -0.04822 177 4XY -0.05351 -0.04274 -0.25240 0.26952 -0.00405 178 4XZ 0.02129 -0.08898 -0.29523 -0.21806 -0.11042 179 4YZ -0.06514 0.11959 0.32564 -0.51040 0.02222 180 19 H 1S -0.04594 0.02763 0.11328 -0.02601 0.02663 181 2S -0.02756 -0.34411 -0.17474 -0.18116 -0.08259 182 20 C 1S 0.01025 0.00236 -0.00662 0.03105 -0.01414 183 2S 0.40117 0.17979 -0.09809 0.51785 0.27106 184 2PX 0.02169 0.08282 -0.04409 0.04029 -0.00165 185 2PY 0.16266 0.04127 -0.01927 0.08493 0.11480 186 2PZ 0.04785 0.05907 0.01978 -0.04301 0.02205 187 3S -0.85341 -0.47669 0.35566 -1.50942 0.00844 188 3PX 0.12041 -0.22751 0.24855 -0.12782 -0.04691 189 3PY -0.58840 -0.19160 0.06641 -0.89809 0.02839 190 3PZ 0.43365 0.11038 -0.00769 0.14936 0.36006 191 4XX -0.09564 0.02388 -0.27088 -0.24929 -0.16895 192 4YY -0.01821 0.14642 0.28252 0.00037 0.11472 193 4ZZ 0.04851 -0.19490 0.01399 0.17338 -0.03268 194 4XY -0.09998 -0.01679 0.25505 -0.00217 -0.18956 195 4XZ 0.15463 0.15870 0.26908 0.16747 0.18605 196 4YZ 0.06170 -0.01955 -0.24332 -0.05992 0.24931 197 21 H 1S -0.03800 -0.07199 -0.24323 -0.04075 -0.02727 198 2S -0.20967 -0.00341 0.06081 -0.22318 -0.04510 199 22 C 1S -0.02154 0.00343 0.00380 0.00432 0.00316 200 2S -0.39948 -0.17219 0.12573 0.05858 -0.13882 201 2PX -0.08818 -0.05219 -0.00999 0.07060 -0.04692 202 2PY -0.08015 0.08745 0.03068 0.02003 -0.03026 203 2PZ -0.02753 -0.02368 0.03620 -0.02656 -0.02689 204 3S 1.33995 1.30379 0.18039 0.84092 0.41360 205 3PX 0.73463 0.53464 -0.25638 0.41562 0.18289 206 3PY 0.56210 0.65618 0.11381 0.30783 0.17266 207 3PZ 0.30719 0.18383 0.27514 0.13245 0.08850 208 4XX -0.01443 0.08963 -0.33746 -0.14041 -0.05379 209 4YY 0.12642 -0.00157 0.01832 -0.20711 0.09243 210 4ZZ -0.12131 -0.01078 0.30362 0.33866 -0.02061 211 4XY 0.09387 -0.12993 -0.18168 0.31886 -0.00991 212 4XZ 0.02528 -0.13401 0.15324 -0.03909 -0.07620 213 4YZ -0.04388 0.05796 0.37330 -0.45405 0.03083 214 23 H 1S 0.00361 0.12004 -0.05080 0.08539 0.02001 215 2S 0.25710 0.15240 0.01736 0.07412 0.06720 181 182 183 184 185 V V V V V Eigenvalues -- 2.44450 2.49326 2.53344 2.55788 2.57640 1 1 C 1S -0.00308 0.05556 0.00701 0.06333 -0.01336 2 2S -0.03624 0.17010 0.18405 0.37932 -0.06788 3 2PX -0.02397 -0.01709 -0.04322 0.05274 0.00055 4 2PY 0.05356 -0.12065 0.04231 -0.04055 0.04395 5 2PZ -0.01477 0.01350 -0.07712 0.02695 -0.02921 6 3S 0.28238 -0.81931 -0.62433 -1.78818 0.71411 7 3PX 0.22194 0.00386 0.09955 0.57690 -0.58907 8 3PY 0.03205 0.18992 -0.68341 -1.47952 0.04382 9 3PZ 0.05114 0.12494 -0.17965 0.03402 -0.33981 10 4XX -0.21786 0.05384 0.00955 0.03278 0.05976 11 4YY -0.00644 -0.06864 -0.07392 -0.30690 -0.11699 12 4ZZ 0.22814 0.10049 0.03739 0.33186 0.05257 13 4XY -0.11219 0.09719 0.17240 0.13792 -0.01846 14 4XZ 0.07335 -0.44598 -0.02917 -0.07109 0.15163 15 4YZ 0.07967 -0.12270 0.29248 -0.11054 0.14481 16 2 C 1S -0.03352 0.01661 -0.06675 -0.04786 0.01702 17 2S -0.38709 0.29046 -0.40586 -0.43829 0.03381 18 2PX 0.04071 0.14430 0.07305 -0.00164 0.03624 19 2PY -0.02490 -0.20902 0.15338 -0.00188 0.07928 20 2PZ 0.01612 0.09453 -0.05140 -0.02269 -0.02863 21 3S 1.56539 -1.94951 2.82928 2.71745 -0.75049 22 3PX -0.75460 0.18652 0.26866 0.85464 -0.35909 23 3PY 0.30721 -1.13698 1.51001 0.66116 0.30414 24 3PZ 0.04874 -0.85578 0.57133 0.90509 -0.29920 25 4XX -0.08593 0.14926 -0.12553 0.08348 -0.02762 26 4YY -0.02976 -0.09444 0.41764 0.14581 0.03665 27 4ZZ 0.14765 -0.10408 -0.25241 -0.13907 0.03336 28 4XY -0.05730 -0.24808 0.21953 0.04292 0.14574 29 4XZ 0.01344 0.22968 0.13348 0.26895 0.04077 30 4YZ 0.18285 0.00449 0.30149 -0.03453 0.01129 31 3 C 1S 0.02648 -0.10234 0.05313 0.02269 0.01391 32 2S 0.30338 -1.08850 0.45361 0.09231 -0.04509 33 2PX 0.00931 -0.00312 -0.05582 0.07664 -0.07523 34 2PY -0.00059 0.07716 0.15448 0.13248 -0.06297 35 2PZ -0.01958 -0.04651 0.05643 0.04457 -0.02089 36 3S -1.39849 5.10575 -2.50641 -0.75605 -0.29353 37 3PX 0.85226 0.45671 -0.30519 0.54644 -0.27217 38 3PY 0.45691 -0.93977 1.68595 0.90621 0.03176 39 3PZ 0.01690 1.88014 -0.46855 -0.45199 0.10775 40 4XX 0.11526 0.20468 0.05558 0.22676 0.02323 41 4YY 0.03319 0.06390 -0.43139 -0.15257 -0.09899 42 4ZZ -0.17948 -0.16483 0.27701 -0.03137 0.12798 43 4XY -0.09206 -0.04183 0.31526 0.25580 -0.12088 44 4XZ 0.01982 -0.20624 -0.12765 0.39064 -0.14966 45 4YZ 0.26862 0.26230 0.26203 -0.02763 -0.06554 46 4 C 1S 0.02028 0.05013 0.00283 0.07367 -0.02015 47 2S 0.13167 0.17864 -0.15726 0.35139 -0.08379 48 2PX -0.00386 0.03213 0.02715 0.01875 0.00439 49 2PY 0.06495 -0.03446 0.05632 0.12694 -0.05636 50 2PZ -0.00045 0.04739 0.04235 0.03538 -0.00106 51 3S -0.80957 -1.99767 0.26672 -1.24990 0.55059 52 3PX -0.05074 0.86632 0.17973 0.36036 -0.26470 53 3PY 0.09658 1.74189 -0.68768 0.64031 -0.10971 54 3PZ -0.04328 0.06902 0.28308 0.24063 -0.17565 55 4XX 0.14116 -0.23832 -0.10111 0.14785 0.17838 56 4YY -0.03562 -0.01112 0.13747 -0.29641 -0.08779 57 4ZZ -0.09129 0.31542 0.02857 0.24240 -0.10853 58 4XY -0.10443 -0.09241 0.20355 -0.06073 0.01913 59 4XZ -0.13877 -0.09244 -0.07733 -0.27365 0.15038 60 4YZ 0.08947 0.18558 0.22876 0.17618 0.01215 61 5 C 1S -0.00608 -0.01574 -0.03759 -0.02199 0.00110 62 2S -0.06368 -0.01296 0.00288 -0.13806 -0.01016 63 2PX 0.02118 -0.09206 -0.04610 -0.02527 0.04994 64 2PY 0.03699 0.04815 -0.13259 0.03965 -0.09821 65 2PZ -0.03931 -0.03670 -0.01906 -0.00634 0.02670 66 3S 0.24130 1.11195 0.55393 0.34436 0.23795 67 3PX -0.16632 -0.48801 0.13506 -0.31464 0.03493 68 3PY 0.19066 -0.79820 -0.54825 -0.01711 -0.10003 69 3PZ -0.19979 -0.21859 0.07390 -0.21660 0.01227 70 4XX 0.18350 -0.11224 -0.07163 0.23095 0.01444 71 4YY -0.05543 0.10488 0.31931 -0.10031 0.07557 72 4ZZ -0.14096 0.01911 -0.24817 -0.10802 -0.05821 73 4XY -0.28558 0.00102 0.24067 0.02810 0.02148 74 4XZ -0.00387 0.05358 0.21219 0.25491 -0.01855 75 4YZ 0.36414 -0.20053 0.04089 0.08776 0.12174 76 6 C 1S -0.00088 -0.02238 0.03468 -0.00717 0.01000 77 2S 0.07752 -0.05884 -0.01026 -0.06614 -0.08026 78 2PX -0.04371 -0.06177 0.03159 -0.02354 0.04902 79 2PY 0.01457 -0.15037 -0.17454 -0.01397 -0.02010 80 2PZ 0.02365 -0.04427 -0.00676 -0.00377 0.03981 81 3S -0.15171 -0.42037 -0.63058 0.57287 0.01902 82 3PX 0.10050 -0.02817 -0.12679 -0.40992 -0.07016 83 3PY 0.19341 -0.52223 -0.47219 0.18231 -0.29129 84 3PZ 0.16362 -0.11815 -0.05781 -0.23839 -0.05947 85 4XX -0.17730 0.15320 0.02116 0.07990 0.02662 86 4YY 0.03528 -0.06159 -0.26366 -0.07506 -0.11743 87 4ZZ 0.13410 -0.16002 0.23486 0.03937 0.11161 88 4XY -0.27162 0.18273 0.28837 0.00536 -0.08471 89 4XZ 0.04522 0.18473 -0.22080 0.11651 0.02469 90 4YZ 0.38725 -0.11706 0.06784 0.04464 0.05392 91 7 H 1S -0.29371 -0.03652 -0.16519 0.00183 -0.04421 92 2S -0.09338 -0.24603 0.33283 0.28025 -0.00856 93 8 H 1S 0.30194 0.17206 0.07078 -0.07019 -0.01284 94 2S 0.04466 0.27260 -0.26636 -0.15455 0.00280 95 9 H 1S -0.01512 0.12110 -0.19948 -0.14063 -0.04786 96 2S 0.01154 0.19064 0.10460 0.15773 0.03487 97 10 H 1S 0.01319 -0.07008 0.24001 -0.00098 -0.03831 98 2S 0.00356 -0.02864 -0.11094 0.14625 0.00297 99 11 O 1S 0.00129 -0.00718 -0.00434 -0.00134 0.00427 100 2S 0.02355 0.22454 -0.14754 0.32006 0.06948 101 2PX -0.00745 0.01569 -0.01775 0.00354 -0.01557 102 2PY -0.02217 -0.03397 0.05836 -0.17183 -0.05322 103 2PZ -0.00027 0.00325 -0.00641 0.02126 -0.01172 104 3S 0.04775 -0.76029 0.50967 -0.50841 -0.16122 105 3PX 0.04740 -0.09470 -0.03600 -0.07556 0.07716 106 3PY -0.00550 0.10048 -0.13194 0.23646 0.07017 107 3PZ -0.00917 -0.10115 -0.09708 -0.12801 0.05809 108 4XX -0.02684 -0.03155 0.01251 0.10873 -0.03273 109 4YY -0.03760 0.10136 -0.00734 -0.10386 0.04548 110 4ZZ 0.08912 -0.11917 -0.06618 0.06310 0.05375 111 4XY -0.06240 -0.03549 0.17528 0.06706 -0.03212 112 4XZ 0.04632 0.05392 0.00038 0.02779 -0.03364 113 4YZ 0.06170 0.14487 0.24768 0.16937 -0.02162 114 12 O 1S -0.00530 -0.00648 0.00091 -0.00287 0.00334 115 2S -0.01668 0.02783 0.08548 0.41107 0.09625 116 2PX 0.00600 -0.00291 0.01692 -0.00124 -0.01409 117 2PY -0.00753 0.05438 0.02263 0.17873 0.05045 118 2PZ -0.00097 0.00447 0.00855 0.02796 -0.00844 119 3S 0.04603 0.26703 -0.33947 -0.94402 -0.24596 120 3PX -0.07168 -0.01565 -0.00882 -0.05372 0.10611 121 3PY 0.02052 0.02188 -0.07204 -0.28922 -0.10314 122 3PZ 0.02283 -0.02948 0.10172 -0.09600 0.12498 123 4XX 0.04450 0.02950 -0.02463 0.07916 0.02087 124 4YY 0.00855 -0.08124 -0.02313 -0.03504 0.00361 125 4ZZ -0.09886 0.03117 0.06125 0.01445 0.02851 126 4XY -0.06283 -0.00115 0.12962 0.01177 0.04402 127 4XZ -0.04774 0.08333 -0.01050 0.01600 -0.06655 128 4YZ 0.08904 -0.06425 0.30955 -0.06181 0.17342 129 13 C 1S -0.00950 0.00908 0.01454 -0.02196 0.02947 130 2S -0.05337 0.19154 0.05820 -0.01704 -0.11903 131 2PX 0.00602 0.03585 0.01541 -0.05189 0.05585 132 2PY -0.09312 0.16689 0.04811 -0.14069 0.14651 133 2PZ -0.00481 -0.07345 0.03162 -0.07141 0.13675 134 3S 0.37177 -0.23144 -0.48551 0.41080 -0.80919 135 3PX -0.14570 -0.10094 0.06843 0.00161 0.10002 136 3PY 0.02162 0.55526 0.08709 -0.46506 0.32224 137 3PZ -0.13882 0.13068 0.21531 -0.29302 0.25479 138 4XX 0.01540 0.15819 0.03484 -0.19272 0.41333 139 4YY 0.07875 -0.03256 0.03139 0.07501 -0.62055 140 4ZZ -0.09325 -0.14345 -0.05640 0.10887 0.27546 141 4XY -0.12839 0.00026 0.01532 0.12481 -0.07473 142 4XZ 0.15960 0.30743 -0.19783 0.29484 0.18000 143 4YZ -0.14234 -0.16519 -0.15814 0.18279 -0.06855 144 14 H 1S -0.07447 -0.15307 0.07868 -0.04211 -0.22488 145 2S 0.09143 0.14742 -0.04313 0.01586 0.10359 146 15 H 1S 0.06397 0.13583 -0.04902 0.15881 -0.05268 147 2S -0.05698 -0.16731 0.00799 0.05511 0.01448 148 16 C 1S -0.02613 0.07351 0.01014 -0.04453 0.03021 149 2S -0.65544 0.93510 -0.02511 -0.39314 0.19605 150 2PX 0.02848 -0.08830 0.07136 -0.06489 0.05324 151 2PY 0.17880 -0.15140 0.01408 0.03589 -0.02351 152 2PZ -0.00828 0.01999 -0.00352 -0.10822 0.05545 153 3S 1.23419 -3.21369 -0.13396 1.62917 -0.94269 154 3PX 0.13707 -0.34920 0.11320 0.04588 0.05206 155 3PY -0.84104 1.74808 -0.15256 -0.77166 0.31567 156 3PZ -0.56169 0.38617 0.19168 -0.08379 0.20652 157 4XX -0.09991 -0.20626 -0.03758 0.36393 0.01310 158 4YY 0.25248 0.08060 0.14746 -0.31459 -0.38630 159 4ZZ -0.03414 0.04275 -0.05966 -0.04661 0.41304 160 4XY -0.08707 0.06094 0.06406 -0.02230 -0.17756 161 4XZ 0.12685 0.42387 -0.05192 -0.08807 0.25889 162 4YZ 0.22478 0.15408 0.00406 -0.00412 -0.19232 163 17 H 1S -0.14110 -0.10647 -0.04663 0.15265 0.26477 164 2S 0.35530 -0.38493 0.05242 0.08213 -0.17033 165 18 C 1S -0.01049 0.00055 -0.01603 0.01135 -0.01066 166 2S -0.22131 -0.09151 -0.13874 -0.02915 -0.01058 167 2PX -0.05557 -0.00998 -0.00088 -0.06656 -0.04815 168 2PY -0.03272 -0.01331 -0.03197 -0.01462 -0.11818 169 2PZ -0.02910 0.00501 -0.00853 -0.03546 -0.00449 170 3S 0.16966 1.76831 0.84807 -1.28243 1.37726 171 3PX -0.03157 0.74917 0.34294 -0.48282 0.41783 172 3PY -0.16621 -0.59929 -0.23377 0.46765 -0.35399 173 3PZ -0.10823 0.47872 0.19430 -0.52158 0.35845 174 4XX -0.09321 -0.11341 0.02840 0.06846 0.03792 175 4YY 0.05402 -0.05828 0.08818 0.05232 -0.13485 176 4ZZ 0.07802 0.16720 -0.11150 -0.09952 0.08908 177 4XY -0.19924 -0.07965 0.07817 -0.11197 -0.18520 178 4XZ 0.17452 -0.04757 0.02173 -0.15224 0.20392 179 4YZ 0.29124 0.02291 0.04942 -0.07740 -0.09474 180 19 H 1S -0.05050 0.04224 0.04320 -0.06350 -0.16112 181 2S -0.01616 0.21005 0.07053 -0.19993 0.18143 182 20 C 1S 0.03392 -0.07408 -0.02316 0.06045 -0.05371 183 2S 0.75163 -0.67750 -0.02329 0.20744 -0.37946 184 2PX -0.03784 -0.12879 -0.08926 0.02335 -0.08390 185 2PY 0.16704 -0.01277 0.06513 -0.07421 0.04603 186 2PZ -0.06830 -0.04407 0.02002 -0.02375 0.02315 187 3S -1.47278 2.97524 0.81061 -2.06090 2.28680 188 3PX 0.00322 -0.01614 -0.18303 0.15192 -0.31887 189 3PY -0.98100 1.35331 0.17690 -1.02491 1.28404 190 3PZ 0.56049 -0.46026 -0.07597 0.13905 -0.28320 191 4XX 0.09031 0.11975 -0.15040 0.19704 -0.01907 192 4YY -0.03170 0.09505 0.19198 -0.36486 -0.21996 193 4ZZ -0.17426 -0.15792 -0.07527 0.21541 0.28661 194 4XY -0.02097 0.09446 -0.08840 0.02281 0.16959 195 4XZ -0.09768 0.15700 0.12714 -0.09968 0.41771 196 4YZ 0.07148 -0.13132 0.01519 -0.08949 0.37236 197 21 H 1S -0.00345 -0.09276 -0.13363 0.15396 0.25841 198 2S -0.32912 0.29404 0.04436 -0.26276 0.20211 199 22 C 1S 0.01292 0.01336 0.02288 -0.02121 0.03719 200 2S 0.38043 0.19478 0.14528 -0.34977 0.32052 201 2PX 0.11721 -0.06235 0.00643 -0.04573 -0.10419 202 2PY 0.01242 0.06827 -0.05087 -0.02740 0.13259 203 2PZ 0.06436 -0.04016 0.00441 -0.00893 -0.05564 204 3S -0.10263 -2.03555 -1.07574 1.86200 -2.16893 205 3PX -0.04091 -0.95755 -0.47047 0.80788 -1.00291 206 3PY -0.23202 -0.59098 -0.23756 0.59274 -0.75747 207 3PZ 0.13756 -0.58240 -0.20920 0.48091 -0.56668 208 4XX 0.07030 -0.06437 -0.10819 0.06675 -0.10672 209 4YY -0.00605 0.05861 -0.00634 -0.00133 -0.11376 210 4ZZ -0.12345 -0.06195 0.10820 -0.02368 0.21067 211 4XY -0.25853 0.10517 -0.03069 0.05001 0.16466 212 4XZ -0.15329 -0.16533 -0.14240 0.16804 -0.11620 213 4YZ 0.29779 0.09804 0.03416 0.04041 0.08364 214 23 H 1S 0.05892 -0.07124 0.05481 -0.05378 -0.09262 215 2S -0.05076 -0.28542 -0.12129 0.26254 -0.29756 186 187 188 189 190 V V V V V Eigenvalues -- 2.59225 2.59536 2.61426 2.61968 2.64055 1 1 C 1S 0.03814 0.04175 0.01091 0.00487 0.02933 2 2S 0.22231 0.11386 0.14486 -0.01992 0.06576 3 2PX 0.06411 -0.06492 -0.04480 0.01453 0.09190 4 2PY -0.06498 -0.12618 -0.05242 -0.01013 -0.09091 5 2PZ -0.04661 0.03345 -0.08977 -0.07656 -0.07324 6 3S -0.84723 -1.51438 -0.23474 -0.78030 -0.98034 7 3PX 0.10363 -0.44070 -0.70225 -0.25556 0.04337 8 3PY -0.56335 -0.49904 0.20660 -0.08449 -0.63955 9 3PZ -0.11070 -0.15607 -0.52596 -0.32997 -0.25810 10 4XX 0.03580 -0.42067 0.14388 -0.27078 0.08523 11 4YY -0.26967 0.18335 -0.31793 0.24564 -0.18194 12 4ZZ 0.26981 0.28951 0.19741 -0.01115 0.13270 13 4XY -0.11429 0.13891 -0.15128 -0.28628 -0.27597 14 4XZ -0.10923 -0.08030 0.08399 -0.37615 -0.18863 15 4YZ 0.23546 -0.33357 0.27766 0.33778 0.38241 16 2 C 1S -0.00039 -0.00064 0.03668 -0.00862 0.00077 17 2S 0.00069 0.27773 0.42452 0.11001 -0.05177 18 2PX 0.07258 0.09103 -0.09147 0.05714 0.02919 19 2PY -0.05771 -0.05088 0.03772 -0.10754 -0.04617 20 2PZ 0.00418 0.05887 0.01532 0.05428 -0.01339 21 3S -0.09819 -0.42566 -2.17822 0.21301 0.52194 22 3PX 0.33792 0.48332 0.09732 0.04619 0.37078 23 3PY -0.13956 -0.14151 -0.37223 0.26977 0.03254 24 3PZ -0.06674 -0.15425 -0.31952 0.19393 0.44741 25 4XX 0.12208 -0.16459 0.00355 0.03342 0.32219 26 4YY -0.03615 0.07798 -0.07751 0.10889 -0.19099 27 4ZZ -0.09763 -0.00382 0.04024 -0.18905 -0.15089 28 4XY -0.06195 -0.01161 0.25279 -0.08037 -0.07531 29 4XZ 0.14191 0.27945 -0.00749 -0.12728 -0.08049 30 4YZ -0.13736 -0.31593 -0.07421 -0.06856 -0.14029 31 3 C 1S -0.01677 -0.01637 -0.05485 0.00137 0.02467 32 2S -0.31126 -0.22350 -0.61900 0.25884 0.22430 33 2PX -0.06715 -0.03884 -0.02395 0.13932 -0.02892 34 2PY 0.01490 0.04339 -0.02950 0.12062 -0.07352 35 2PZ -0.02517 -0.00299 -0.04526 0.06966 0.00284 36 3S 1.23195 0.96593 2.43025 -0.70363 -1.27698 37 3PX -0.05460 -0.41274 -0.36771 -0.02684 -0.34608 38 3PY -0.19575 0.03137 -0.56774 0.11021 -0.15047 39 3PZ 0.56718 0.19538 0.58802 -0.46017 -0.64768 40 4XX 0.20378 -0.02230 0.13227 -0.04043 -0.36976 41 4YY -0.00090 0.04346 -0.09087 0.14495 0.20939 42 4ZZ -0.11278 0.00976 -0.00800 -0.21484 0.19999 43 4XY -0.01062 0.19538 0.06307 0.21256 -0.12559 44 4XZ -0.15573 -0.21050 -0.20648 0.01650 0.13138 45 4YZ -0.12375 -0.26847 -0.10516 0.07116 -0.17762 46 4 C 1S 0.00817 -0.03400 -0.01691 -0.00221 -0.04322 47 2S 0.10487 -0.24321 -0.10058 -0.02454 -0.13591 48 2PX 0.07696 0.00821 0.07445 0.01974 -0.07605 49 2PY -0.01322 -0.07740 -0.11202 0.00651 -0.08774 50 2PZ -0.10026 0.04980 0.05105 -0.03760 0.07395 51 3S -0.15773 0.94041 0.72416 -0.19040 1.54843 52 3PX 0.53620 0.63464 0.54310 -0.06341 -0.30227 53 3PY 0.02035 -0.63376 0.39712 -0.15193 -0.69748 54 3PZ -0.09467 0.44816 0.23818 -0.02953 0.22153 55 4XX 0.19283 0.03229 0.20707 -0.32779 0.01861 56 4YY -0.25812 0.31308 -0.08040 0.34945 0.11201 57 4ZZ 0.06577 -0.37181 -0.13284 -0.06679 -0.18501 58 4XY 0.27850 -0.02043 -0.13142 0.20404 -0.26195 59 4XZ -0.06865 -0.13797 0.13200 -0.35508 0.22204 60 4YZ -0.55286 0.17186 0.05518 -0.22265 0.39911 61 5 C 1S 0.00936 0.00834 0.02754 -0.02447 0.02119 62 2S 0.10749 0.31322 0.05890 0.06991 0.16061 63 2PX 0.02226 -0.04458 0.04543 -0.10781 0.01670 64 2PY -0.07557 -0.06967 -0.05201 0.14464 -0.08920 65 2PZ -0.01406 -0.06517 0.02620 -0.07859 0.04237 66 3S -0.56111 -1.30855 -0.45662 0.19098 -1.11915 67 3PX 0.23735 0.84636 0.35711 0.05235 0.60344 68 3PY 0.06707 -0.23440 -0.44758 -0.05383 0.18010 69 3PZ 0.20214 0.52967 0.27167 0.02689 0.32676 70 4XX -0.04550 -0.10145 0.08660 -0.16235 -0.01357 71 4YY 0.01144 0.24508 -0.03822 0.14046 0.08385 72 4ZZ 0.05708 -0.17803 0.02709 -0.09981 -0.04571 73 4XY -0.07524 -0.24618 0.07248 -0.10675 0.04474 74 4XZ -0.00680 -0.25499 -0.15948 0.01588 -0.21950 75 4YZ 0.12218 0.24602 0.18453 -0.09271 -0.02933 76 6 C 1S -0.00964 -0.02521 -0.00982 -0.02892 -0.01669 77 2S -0.14399 -0.23305 -0.16338 0.04821 -0.14001 78 2PX -0.00211 -0.06380 0.04977 -0.09938 -0.00188 79 2PY -0.02905 -0.19778 0.05579 -0.15407 -0.05265 80 2PZ 0.01409 -0.01149 0.03957 -0.08533 -0.03110 81 3S 0.73825 1.24649 0.52670 0.51916 1.09730 82 3PX -0.40679 -0.79524 -0.38722 -0.19812 -0.53989 83 3PY 0.06207 -0.16984 -0.51868 -0.15824 0.10095 84 3PZ -0.25475 -0.52429 -0.28012 -0.13889 -0.31983 85 4XX 0.08701 0.02083 0.00614 -0.20363 0.02646 86 4YY -0.12152 -0.13781 -0.04642 0.12260 -0.11161 87 4ZZ 0.06192 0.06450 0.06973 -0.06028 0.07143 88 4XY -0.14574 -0.06458 -0.06617 0.20825 0.01690 89 4XZ 0.18221 0.18286 0.17791 0.04447 0.21531 90 4YZ 0.06112 0.37724 0.07754 0.14836 -0.03608 91 7 H 1S 0.06343 0.07646 0.10233 0.15739 0.19495 92 2S -0.00812 -0.01493 0.01124 0.00903 0.05464 93 8 H 1S 0.04351 -0.10724 -0.08152 0.07736 -0.19790 94 2S 0.10579 0.00355 0.05714 -0.16203 -0.00501 95 9 H 1S -0.00102 0.10753 -0.00891 0.06033 0.03728 96 2S -0.06291 -0.19385 0.01088 -0.05376 -0.14538 97 10 H 1S -0.09905 0.02621 -0.09066 0.11085 -0.05980 98 2S 0.13535 0.12577 0.03818 -0.05964 0.12724 99 11 O 1S 0.00018 -0.00298 0.00205 -0.00023 0.00112 100 2S 0.08724 -0.29605 0.15822 -0.36756 -0.07843 101 2PX 0.00704 0.02198 0.01901 0.02610 -0.00685 102 2PY -0.07067 0.14498 -0.06057 0.22406 0.00920 103 2PZ 0.01409 -0.00347 0.00976 -0.01843 0.00074 104 3S -0.09207 0.57155 -0.54489 0.57411 0.20492 105 3PX -0.24434 -0.12955 -0.08613 -0.10287 0.16656 106 3PY 0.09857 -0.24525 0.13462 -0.26573 -0.07194 107 3PZ 0.23060 -0.14874 -0.10207 0.11340 -0.20805 108 4XX 0.02591 -0.13907 -0.07051 0.01443 -0.04141 109 4YY -0.14452 0.10916 0.10997 -0.04740 0.13819 110 4ZZ 0.15907 -0.05855 0.00514 -0.08479 -0.08141 111 4XY 0.35280 0.05744 -0.00384 0.17437 -0.27650 112 4XZ -0.05659 0.09813 0.00897 0.05592 0.04243 113 4YZ -0.53030 0.23043 0.09834 -0.20320 0.39692 114 12 O 1S -0.00037 -0.00521 0.00207 -0.00199 0.00165 115 2S 0.21203 -0.03144 0.14435 -0.32296 0.12727 116 2PX -0.00380 -0.00269 -0.03721 0.02315 -0.00317 117 2PY 0.09511 -0.04487 0.11820 -0.20137 0.01781 118 2PZ 0.01180 -0.01117 -0.00132 -0.02565 0.00389 119 3S -0.42387 0.10136 -0.04533 0.52382 -0.38012 120 3PX -0.07825 0.17431 0.09750 -0.07030 -0.10296 121 3PY -0.19223 0.09276 -0.13537 0.24954 -0.14886 122 3PZ 0.10222 -0.08396 0.24365 0.23087 0.18329 123 4XX 0.12733 0.03505 0.09700 -0.00490 0.08228 124 4YY -0.16425 0.04906 -0.15904 -0.08737 -0.18292 125 4ZZ 0.07325 -0.15785 0.14331 -0.02859 0.10902 126 4XY -0.16144 0.26238 -0.03914 -0.16844 -0.26548 127 4XZ -0.06698 0.05017 -0.12040 0.01284 -0.07424 128 4YZ 0.25083 -0.24935 0.33853 0.36942 0.36803 129 13 C 1S 0.00429 0.01371 0.01960 -0.01773 -0.02818 130 2S 0.10706 0.10400 0.08319 -0.20306 -0.03686 131 2PX 0.00055 0.00745 0.01079 -0.03793 -0.01996 132 2PY 0.12879 0.08040 -0.04243 -0.13632 -0.02304 133 2PZ -0.04651 0.00650 0.01902 0.02264 -0.06051 134 3S -0.10620 -0.59218 -0.15382 0.60348 0.49175 135 3PX -0.01376 0.13150 -0.02646 0.00634 -0.00026 136 3PY 0.24987 0.10434 -0.04271 -0.36326 -0.10055 137 3PZ -0.01935 0.23236 0.17619 -0.38187 -0.22255 138 4XX -0.05156 0.01582 0.10263 -0.01598 -0.19927 139 4YY 0.12217 0.02380 0.01869 -0.08553 0.12828 140 4ZZ -0.07879 -0.04338 -0.11593 0.14034 0.03221 141 4XY 0.05767 0.09367 0.00115 0.04479 0.05821 142 4XZ -0.02406 -0.06692 -0.10592 0.20476 -0.00388 143 4YZ -0.09386 0.04461 0.11033 0.18916 0.05568 144 14 H 1S 0.03225 0.03997 0.02035 -0.12228 0.05403 145 2S 0.05811 -0.05484 -0.03762 0.05374 -0.02270 146 15 H 1S 0.04281 0.01565 -0.04286 0.04730 0.01023 147 2S -0.03122 0.01269 -0.05487 0.09314 0.03518 148 16 C 1S 0.05614 0.03328 0.00272 -0.04308 -0.01593 149 2S 0.57096 0.49062 0.38920 -0.38696 -0.07849 150 2PX 0.06863 0.04240 -0.11926 -0.08732 0.05480 151 2PY -0.09196 -0.09697 -0.12489 0.02717 0.05470 152 2PZ 0.03847 0.05092 0.01956 -0.06779 -0.02094 153 3S -2.54802 -1.49340 0.06079 1.70819 0.19241 154 3PX 0.38321 0.06878 -0.64114 -0.16734 0.04273 155 3PY 1.53140 0.79230 0.07018 -0.77222 -0.15985 156 3PZ 0.47948 0.47192 0.29161 -0.21838 -0.32811 157 4XX -0.04624 -0.03729 -0.18462 0.16273 0.06529 158 4YY 0.10510 -0.07081 0.16534 -0.20090 -0.12715 159 4ZZ -0.11528 0.03403 -0.09051 0.06646 0.02294 160 4XY 0.01235 0.04505 0.16580 0.00725 0.01095 161 4XZ -0.14614 -0.08546 0.22536 0.09300 -0.14287 162 4YZ -0.00869 -0.16416 -0.18594 -0.04780 0.13310 163 17 H 1S -0.10673 0.04269 -0.06442 0.12190 0.03478 164 2S -0.38568 -0.21427 -0.07233 0.08336 0.13698 165 18 C 1S -0.05253 -0.01763 0.06085 0.03434 -0.01290 166 2S -0.15783 -0.00894 0.35489 0.17767 -0.04357 167 2PX 0.07320 0.05264 0.07173 -0.04626 -0.02946 168 2PY -0.11976 -0.04416 0.28063 0.02989 -0.06237 169 2PZ 0.03367 0.01474 -0.00392 -0.02196 -0.01340 170 3S 3.07980 1.32961 -2.91482 -2.11850 0.41801 171 3PX 1.12599 0.51358 -0.74640 -0.79815 0.01595 172 3PY -0.99040 -0.38410 1.12845 0.73114 -0.39532 173 3PZ 0.82574 0.39047 -0.64198 -0.63313 0.18500 174 4XX 0.03618 0.03186 0.07631 -0.00537 -0.11863 175 4YY 0.21638 0.09330 -0.43531 -0.11598 0.20671 176 4ZZ -0.28347 -0.13247 0.29996 0.11618 -0.09556 177 4XY 0.13396 0.09450 0.04233 -0.13268 -0.02448 178 4XZ 0.12248 0.02163 -0.27091 -0.12898 0.07838 179 4YZ -0.09724 -0.04392 0.14413 0.00687 -0.06155 180 19 H 1S 0.02433 0.03832 0.13492 -0.04437 -0.02228 181 2S 0.36438 0.16102 -0.31255 -0.28014 0.09562 182 20 C 1S -0.05256 -0.03745 0.01743 0.04869 -0.00086 183 2S -0.47385 -0.63788 -0.13424 0.24062 0.03412 184 2PX -0.14623 -0.05170 0.19895 0.06212 -0.12021 185 2PY -0.02885 -0.11529 -0.04828 -0.02389 -0.01305 186 2PZ -0.06880 0.01945 0.12565 -0.00733 -0.11704 187 3S 2.35598 1.92827 -1.01116 -1.97251 0.14381 188 3PX -0.34539 -0.13800 0.73625 0.29737 -0.36051 189 3PY 1.04524 1.17196 -0.36077 -1.07199 -0.12818 190 3PZ -0.49137 -0.50350 0.26699 0.24691 -0.17299 191 4XX 0.01187 0.01384 -0.12365 0.12167 0.17306 192 4YY 0.16148 0.07696 0.20871 -0.27107 -0.10671 193 4ZZ -0.12875 0.02095 -0.04102 0.17142 -0.04619 194 4XY -0.09451 0.01863 0.19398 0.05492 -0.23304 195 4XZ 0.19889 0.08451 -0.37337 -0.14866 0.16234 196 4YZ -0.17079 -0.10969 0.01410 0.02005 -0.18254 197 21 H 1S -0.12939 -0.01828 -0.07781 0.12359 -0.02979 198 2S 0.25914 0.35204 -0.06174 -0.32193 -0.04245 199 22 C 1S 0.04808 0.01982 -0.09074 -0.03262 0.03965 200 2S 0.11380 -0.12686 -0.27947 -0.16989 -0.04067 201 2PX -0.06458 -0.09048 0.09939 0.01627 -0.09447 202 2PY -0.15662 -0.06485 0.20863 0.09086 -0.06887 203 2PZ -0.02492 -0.02331 0.04146 0.01110 -0.04890 204 3S -2.96039 -1.41948 3.50709 2.29077 -1.02345 205 3PX -1.06383 -0.54498 1.18186 0.84545 -0.30555 206 3PY -0.94914 -0.42853 1.22532 0.72028 -0.25976 207 3PZ -0.65675 -0.35600 0.67493 0.49948 -0.29508 208 4XX -0.02098 -0.01692 0.01007 0.05287 -0.00613 209 4YY -0.18488 -0.05154 0.35019 0.06148 -0.04101 210 4ZZ 0.19271 0.13316 -0.34828 -0.10522 0.07522 211 4XY 0.03579 0.04517 0.02613 0.03461 -0.03673 212 4XZ -0.27664 -0.03985 0.47147 0.18853 -0.31630 213 4YZ 0.01911 -0.01714 -0.11815 0.02061 0.02368 214 23 H 1S 0.04470 -0.02049 -0.11587 -0.05884 0.09656 215 2S -0.35345 -0.16493 0.44251 0.26669 -0.15876 191 192 193 194 195 V V V V V Eigenvalues -- 2.66670 2.68615 2.71530 2.73168 2.82833 1 1 C 1S 0.05941 0.03782 0.00384 0.09079 -0.05226 2 2S 0.31064 0.11950 0.33177 0.68828 -0.43056 3 2PX 0.07431 0.06627 0.01613 -0.13228 -0.26780 4 2PY -0.11888 -0.09829 0.10079 -0.17332 0.13239 5 2PZ 0.02239 0.02612 0.00609 -0.10880 -0.12064 6 3S -2.10146 -1.45849 -0.72743 -3.91549 2.44029 7 3PX 1.05727 0.97395 0.04487 -0.58023 -2.84482 8 3PY -0.89914 -0.55560 -0.79446 -2.98650 1.81999 9 3PZ 0.29326 0.33362 -0.12001 -0.83745 -1.16255 10 4XX -0.04241 -0.11659 -0.03203 0.11372 0.11390 11 4YY -0.07188 0.01832 -0.05333 -0.23460 -0.00004 12 4ZZ 0.14382 0.11599 0.04507 0.18275 -0.15407 13 4XY 0.04034 0.05169 -0.13930 0.03164 -0.25583 14 4XZ -0.24212 -0.12014 -0.07430 -0.14999 0.06721 15 4YZ -0.00688 -0.04043 0.07254 -0.28541 -0.04399 16 2 C 1S -0.04757 -0.01971 -0.03113 -0.04222 0.13251 17 2S -0.47249 -0.41379 0.03502 -0.79068 1.16804 18 2PX 0.04677 0.05930 0.07480 0.06117 -0.04754 19 2PY -0.09444 -0.09406 0.11564 -0.01251 -0.12321 20 2PZ 0.00094 -0.04280 -0.00162 -0.03691 0.05649 21 3S 2.71468 1.65746 1.23661 4.34782 -7.26102 22 3PX 0.82407 0.79836 0.06691 0.57576 -2.10887 23 3PY -0.12230 -0.44716 0.90883 1.69439 -0.78491 24 3PZ 0.79378 0.81963 -0.04023 1.11851 -2.17340 25 4XX 0.24080 0.21449 -0.26488 0.14193 -0.11083 26 4YY -0.09278 -0.11559 0.47299 -0.09462 -0.37950 27 4ZZ -0.10360 -0.00993 -0.28179 0.17143 0.30511 28 4XY -0.24384 -0.19516 0.02708 0.26703 0.36251 29 4XZ 0.13103 0.09951 -0.03933 0.13104 -0.22666 30 4YZ -0.00373 -0.12682 0.00843 0.31932 0.02954 31 3 C 1S 0.01804 0.02629 0.01834 0.06573 -0.13168 32 2S 0.18371 0.34687 -0.14867 0.98243 -1.26305 33 2PX 0.00777 0.01019 -0.05276 -0.04375 0.02285 34 2PY 0.00776 -0.01483 0.18403 -0.05718 -0.12926 35 2PZ -0.01410 0.04701 0.01771 0.02054 -0.06886 36 3S -0.99679 -1.22092 -0.31377 -5.10079 7.54932 37 3PX -0.02918 -0.31126 0.15923 -0.66406 2.21795 38 3PY 0.29001 -0.42215 1.13530 1.57842 -0.65158 39 3PZ -0.32847 -0.79683 0.26144 -1.25658 2.17512 40 4XX -0.15729 -0.19456 0.25764 -0.22154 0.10166 41 4YY 0.13794 0.21703 -0.38200 0.10791 0.45776 42 4ZZ 0.02366 -0.04116 0.22330 -0.10775 -0.30915 43 4XY -0.04255 -0.06475 0.26530 0.18700 0.36542 44 4XZ 0.07877 0.12442 0.14552 -0.04568 0.27485 45 4YZ 0.05369 -0.13955 0.00475 0.28279 0.03161 46 4 C 1S 0.01075 -0.00557 0.02748 -0.09708 0.06438 47 2S 0.15179 0.13473 -0.19315 -0.64829 0.53643 48 2PX -0.04234 -0.03753 -0.01627 0.13240 0.23120 49 2PY -0.02365 -0.00142 0.13381 -0.16743 0.19151 50 2PZ 0.00872 -0.01198 0.00920 0.09540 0.11933 51 3S -0.37013 0.42832 -0.39033 4.28778 -2.61268 52 3PX -0.02132 -0.62813 0.50603 0.47887 3.10190 53 3PY -0.27193 -0.16110 -0.62590 -2.89635 1.61806 54 3PZ -0.04989 -0.23419 0.28189 0.70031 1.22991 55 4XX -0.08804 0.02878 -0.12288 -0.06378 -0.13936 56 4YY -0.01417 -0.02977 0.13736 0.18972 0.01079 57 4ZZ 0.09997 -0.03364 0.04951 -0.19334 0.19296 58 4XY 0.02423 0.10589 -0.11922 -0.00930 -0.24568 59 4XZ 0.01802 -0.05087 -0.14613 0.24657 -0.09019 60 4YZ 0.08002 -0.01011 0.11890 -0.27019 -0.00337 61 5 C 1S -0.01094 -0.02356 0.04361 0.09761 0.02185 62 2S 0.00290 0.05730 0.07666 0.52380 0.07376 63 2PX -0.01811 -0.02724 -0.03298 0.03298 -0.04568 64 2PY -0.06770 -0.13232 0.41111 0.16179 0.05545 65 2PZ -0.00990 -0.01204 -0.00873 0.03353 -0.04225 66 3S -0.01184 0.49244 -2.81478 -6.25298 0.22047 67 3PX 0.00475 -0.03723 0.44286 2.57048 0.34033 68 3PY 0.10065 0.04428 1.43894 1.65120 -1.76248 69 3PZ 0.01464 -0.11360 0.30045 1.60388 0.46075 70 4XX -0.06370 -0.11122 0.27925 -0.05455 0.06175 71 4YY 0.15156 0.23414 -0.63084 -0.34128 -0.09233 72 4ZZ -0.06088 -0.14352 0.26590 0.36521 0.06320 73 4XY 0.04378 0.02855 -0.41504 0.22302 0.31498 74 4XZ 0.02822 0.05172 -0.07112 -0.37551 -0.10342 75 4YZ -0.04680 0.04923 -0.27012 0.04219 0.23447 76 6 C 1S -0.00360 0.01102 -0.05563 -0.09412 -0.02408 77 2S -0.06202 -0.05469 -0.04912 -0.53319 -0.06184 78 2PX -0.04282 -0.02184 -0.03708 -0.01046 0.04184 79 2PY -0.13631 -0.17590 0.34232 0.18756 0.06057 80 2PZ -0.04255 -0.02550 -0.03700 -0.02348 0.03877 81 3S 0.27348 -0.27551 2.84517 6.29446 -0.38472 82 3PX -0.27438 -0.11074 -0.54538 -2.57151 -0.26877 83 3PY 0.21210 0.06844 1.50930 1.54234 -1.73586 84 3PZ -0.10956 0.03998 -0.31570 -1.62319 -0.42702 85 4XX 0.13217 0.14096 -0.28301 0.04175 -0.06588 86 4YY -0.16560 -0.24938 0.64307 0.33304 0.09618 87 4ZZ 0.02354 0.11098 -0.31126 -0.33616 -0.07194 88 4XY 0.12039 0.08661 -0.35420 0.18029 0.31570 89 4XZ 0.07553 0.02052 0.10406 0.37695 0.10774 90 4YZ -0.01902 0.07690 -0.21974 0.04188 0.24282 91 7 H 1S -0.00913 0.06404 0.04039 -0.26140 -0.00945 92 2S 0.07232 0.09839 0.05044 0.32762 -0.40262 93 8 H 1S 0.00945 -0.07655 -0.05773 0.22281 -0.01240 94 2S -0.01339 -0.09652 -0.04239 -0.25925 0.34440 95 9 H 1S -0.02487 -0.05937 0.20582 -0.05101 -0.05899 96 2S -0.00386 0.01724 -0.34941 -0.72057 0.15042 97 10 H 1S 0.02911 0.05824 -0.16157 0.02960 0.06030 98 2S 0.06785 0.01340 0.34782 0.71087 -0.14775 99 11 O 1S -0.00736 0.00199 -0.00322 0.01442 -0.01074 100 2S -0.06893 -0.02550 -0.09349 -0.43127 0.22757 101 2PX -0.01216 -0.01353 0.01119 0.03494 0.07707 102 2PY -0.00687 -0.00198 0.04400 0.10492 -0.01366 103 2PZ 0.00440 -0.00257 0.00289 0.02394 0.03152 104 3S 0.39808 0.05347 0.45880 1.12772 -0.64484 105 3PX 0.00830 0.07478 -0.06612 -0.20402 -0.56316 106 3PY -0.11505 0.01896 -0.12252 -0.27727 0.23883 107 3PZ -0.00744 0.04565 -0.09252 -0.05526 -0.30612 108 4XX 0.00502 0.05624 -0.05843 0.02022 0.06329 109 4YY -0.01174 -0.06710 0.03634 0.13962 -0.23787 110 4ZZ -0.03831 0.02478 -0.01549 -0.03511 0.02520 111 4XY 0.00212 0.02986 -0.06621 0.12358 0.15359 112 4XZ 0.00437 0.02508 -0.00651 -0.05194 0.03235 113 4YZ 0.04854 -0.02585 0.12169 -0.07983 0.17257 114 12 O 1S -0.00541 -0.00375 -0.00455 -0.01271 0.01169 115 2S 0.12564 0.06203 -0.00939 0.52010 -0.28083 116 2PX 0.02175 0.02371 0.00186 -0.05105 -0.06942 117 2PY 0.03097 -0.00577 -0.00883 0.13088 -0.02327 118 2PZ 0.01553 0.01048 -0.00291 -0.01719 -0.03802 119 3S -0.25021 -0.14282 -0.13909 -1.36905 0.89568 120 3PX -0.20405 -0.17042 -0.05181 0.29297 0.45860 121 3PY -0.07632 -0.02746 0.00769 -0.36248 0.28611 122 3PZ -0.07852 -0.09377 0.05285 0.04673 0.30909 123 4XX 0.03019 0.01087 0.05831 -0.01549 -0.04757 124 4YY -0.10219 -0.03784 -0.08050 -0.14227 0.18560 125 4ZZ 0.02799 -0.01744 -0.02835 0.05427 0.01676 126 4XY -0.10418 -0.05789 -0.13346 0.16975 0.10575 127 4XZ 0.01683 0.00068 0.03401 0.05120 -0.03782 128 4YZ -0.02404 -0.06472 0.08265 -0.07930 0.13893 129 13 C 1S 0.05384 -0.00216 0.01924 -0.00778 0.00962 130 2S 0.21657 0.03359 0.11422 -0.07677 0.06862 131 2PX -0.00215 -0.00282 0.01476 -0.00604 0.00461 132 2PY -0.09001 0.21518 0.20029 -0.11231 0.30221 133 2PZ 0.09147 -0.02815 0.00696 0.02127 -0.02402 134 3S -0.88280 0.01660 -0.53987 0.14830 -0.35830 135 3PX -0.03172 0.05154 0.05914 -0.02389 0.06720 136 3PY -0.28458 0.64420 0.47602 -0.23405 0.75695 137 3PZ 0.37412 -0.13532 0.13558 -0.08577 0.03272 138 4XX 0.30861 -0.05279 0.06267 -0.02787 -0.00787 139 4YY -0.14708 -0.07119 -0.09216 -0.00753 -0.03987 140 4ZZ -0.13833 0.10092 0.02128 0.04670 0.04447 141 4XY 0.01583 -0.23879 -0.06250 -0.01431 -0.12350 142 4XZ -0.01762 0.00630 -0.03528 -0.00450 0.03307 143 4YZ 0.20224 -0.63405 -0.32210 0.05428 -0.33045 144 14 H 1S -0.05943 0.00304 0.00576 0.00474 -0.00080 145 2S -0.00232 -0.00616 0.00223 0.01042 0.00546 146 15 H 1S 0.01349 0.02814 0.01807 -0.01817 0.04113 147 2S 0.00696 0.03865 0.00483 0.03991 -0.00135 148 16 C 1S -0.00601 0.03136 0.05524 -0.04384 0.07144 149 2S -0.13272 -0.06514 0.48131 -0.55848 0.65985 150 2PX 0.18819 0.06834 0.09662 0.04515 -0.05020 151 2PY -0.01054 0.10244 -0.02922 0.09013 -0.07325 152 2PZ 0.17523 -0.11665 -0.00795 -0.03568 0.03213 153 3S 0.01623 -0.21544 -2.10129 1.98852 -3.41476 154 3PX 1.00499 0.34061 0.44103 0.07210 0.33598 155 3PY -0.20736 0.36457 0.94233 -1.22843 2.04560 156 3PZ 0.56616 -0.42499 0.35133 -0.41363 0.17058 157 4XX -0.42048 0.27821 -0.04695 0.12297 -0.03993 158 4YY 0.26120 -0.13466 -0.02890 -0.04395 -0.12555 159 4ZZ 0.13478 -0.13208 -0.00026 0.02158 0.04773 160 4XY -0.47482 -0.11343 -0.13425 -0.05679 -0.03011 161 4XZ -0.32958 -0.30317 -0.22368 -0.03874 -0.17930 162 4YZ -0.35261 0.34591 0.06177 0.02732 0.17988 163 17 H 1S -0.05582 -0.00858 -0.00289 0.06372 -0.04449 164 2S 0.03841 -0.17921 -0.22309 0.35344 -0.44908 165 18 C 1S -0.07536 0.03516 -0.03454 0.01460 -0.05017 166 2S -0.13633 -0.10603 -0.17737 0.00008 -0.23503 167 2PX 0.17876 0.04994 0.09259 -0.04326 0.05854 168 2PY -0.02683 0.42161 0.04380 0.05742 -0.17234 169 2PZ 0.12241 -0.00374 0.04054 -0.03172 0.05481 170 3S 1.67176 -1.23564 2.04592 -1.33126 3.80644 171 3PX 0.67485 -0.04282 0.89446 -0.53591 1.22111 172 3PY -0.08305 0.82487 -0.33658 0.37497 -1.31244 173 3PZ 0.44053 0.02119 0.58046 -0.30649 0.89232 174 4XX 0.17747 0.37293 0.17789 0.01505 -0.03654 175 4YY 0.04199 -0.67058 -0.10829 -0.07885 0.25157 176 4ZZ -0.19039 0.27256 -0.08253 0.06551 -0.15143 177 4XY 0.11404 0.09812 0.11279 -0.07863 0.05325 178 4XZ 0.50600 0.03901 0.14938 0.00771 0.11403 179 4YZ 0.03566 0.06571 0.00990 0.02566 -0.09451 180 19 H 1S -0.13528 0.04148 0.00326 -0.03328 -0.01603 181 2S 0.22943 -0.10603 0.21344 -0.14298 0.42380 182 20 C 1S 0.05796 -0.03162 -0.04239 0.03445 -0.07107 183 2S 0.40637 0.09016 -0.47935 0.50774 -0.78826 184 2PX 0.14934 0.00827 -0.03960 -0.02953 0.05097 185 2PY 0.06772 0.12850 0.02287 0.06053 -0.07337 186 2PZ 0.11654 0.09336 0.08782 -0.03263 0.03163 187 3S -1.75597 0.08873 1.89218 -1.60334 3.29075 188 3PX 0.71001 0.06682 0.02966 -0.09533 0.01710 189 3PY -0.78757 0.19489 0.94055 -0.98071 2.02781 190 3PZ 0.74384 0.42698 -0.11351 0.38746 -0.37079 191 4XX -0.26557 -0.26774 -0.13750 -0.01797 -0.01450 192 4YY 0.19291 0.24181 0.24624 -0.10152 0.20618 193 4ZZ -0.00066 -0.02225 -0.01538 0.02905 -0.06999 194 4XY 0.30897 0.04935 0.09424 -0.11734 0.16750 195 4XZ -0.37287 0.11703 0.07670 0.06773 -0.02916 196 4YZ 0.20585 0.27516 0.16884 0.02776 0.15884 197 21 H 1S -0.01807 -0.04722 -0.05428 0.01398 0.03928 198 2S -0.30935 0.10007 0.19858 -0.30425 0.46673 199 22 C 1S -0.03457 -0.04854 0.00708 -0.00212 0.03122 200 2S -0.07646 -0.02648 0.11078 0.00563 0.21486 201 2PX 0.21663 0.01587 0.00606 0.00236 0.00466 202 2PY -0.20125 0.36945 0.00399 0.08472 -0.19199 203 2PZ 0.17509 -0.03785 0.01229 -0.00564 0.02346 204 3S 1.07953 1.69106 -1.39117 1.11950 -3.43158 205 3PX 0.68502 0.34882 -0.59584 0.40340 -1.12421 206 3PY -0.35940 0.84052 -0.48980 0.37418 -1.49762 207 3PZ 0.48684 -0.03647 -0.33714 0.17645 -0.56281 208 4XX 0.31006 -0.26482 -0.03896 -0.06018 0.14580 209 4YY -0.38913 0.63630 0.01632 0.11836 -0.33464 210 4ZZ 0.09747 -0.29376 0.04720 -0.04235 0.13125 211 4XY -0.19452 0.12540 0.03492 -0.04310 -0.04157 212 4XZ 0.36827 0.02469 0.02205 -0.06155 0.02012 213 4YZ -0.06115 -0.17362 -0.03005 0.00707 -0.01313 214 23 H 1S -0.01923 -0.04625 -0.03983 0.03656 -0.02424 215 2S 0.11059 0.17413 -0.15387 0.09119 -0.40299 196 197 198 199 200 V V V V V Eigenvalues -- 2.90686 2.92373 2.95938 2.97229 3.00276 1 1 C 1S -0.03036 -0.00280 -0.00674 -0.00661 -0.04134 2 2S -0.38579 -0.27577 -0.03208 -0.79059 0.59566 3 2PX -0.07685 -0.04299 -0.10645 -0.11087 0.11204 4 2PY 0.18552 0.17619 0.07185 0.82449 -0.76175 5 2PZ -0.01120 -0.00540 -0.04127 0.09697 -0.09426 6 3S 1.25507 -0.21912 -0.12247 -1.34713 4.26566 7 3PX -0.91517 -0.35824 0.20973 -0.08633 -0.54183 8 3PY 0.86232 0.05284 0.11451 0.76794 0.57860 9 3PZ -0.23840 -0.11279 0.09168 0.06036 -0.09863 10 4XX 0.07021 0.07472 0.18523 0.23437 -0.13176 11 4YY -0.02132 -0.07531 -0.15082 -0.54592 0.49668 12 4ZZ -0.03537 0.04159 -0.07326 0.30473 -0.39940 13 4XY -0.05766 -0.03797 -0.69853 0.17271 -0.19085 14 4XZ 0.03716 -0.01865 0.01312 -0.03025 0.20027 15 4YZ -0.03844 -0.05376 -0.42601 -0.06363 0.12574 16 2 C 1S 0.03383 0.00016 0.02453 -0.00872 0.06907 17 2S 0.36192 0.02789 -0.28389 0.15104 0.43825 18 2PX -0.01559 -0.02483 -0.14909 0.01173 -0.05232 19 2PY -0.03571 -0.00323 0.01235 -0.00362 0.01269 20 2PZ 0.01125 0.00709 -0.08673 0.01143 0.00797 21 3S -2.15965 -0.02384 0.21964 -0.01258 -3.41832 22 3PX -0.74611 -0.12179 -0.05182 0.04382 -1.22327 23 3PY 0.13704 0.21937 0.02072 -0.08322 -0.57905 24 3PZ -0.73345 -0.04083 0.03555 -0.02402 -0.97008 25 4XX -0.12958 -0.01084 -0.16289 0.01594 -0.07446 26 4YY -0.01115 -0.03181 0.18582 -0.08345 -0.12621 27 4ZZ 0.05469 0.00769 0.07281 -0.02878 0.19844 28 4XY 0.05798 0.01973 0.15137 -0.04235 0.11846 29 4XZ -0.07548 -0.05131 -0.19226 0.06603 -0.16877 30 4YZ 0.02508 0.01576 0.09745 -0.01233 0.03204 31 3 C 1S -0.03452 0.00277 0.03375 -0.00511 -0.06591 32 2S -0.47604 -0.03371 -0.15803 0.23634 -0.44866 33 2PX -0.03023 0.01614 -0.12450 0.01863 0.03533 34 2PY -0.02766 -0.01652 0.00681 0.00651 -0.00134 35 2PZ -0.03498 -0.02410 -0.06383 0.00978 -0.02141 36 3S 2.48037 -0.01203 -0.39369 -0.29716 3.35199 37 3PX 0.76502 0.11115 -0.33912 0.16056 1.25863 38 3PY 0.23927 0.27704 -0.14683 0.08512 -0.52834 39 3PZ 0.79676 0.01162 -0.18952 -0.09019 0.89507 40 4XX 0.13230 -0.02315 -0.18769 0.00274 0.06693 41 4YY 0.05940 0.04228 0.17223 -0.07276 0.15232 42 4ZZ -0.07036 0.01559 0.09800 -0.05899 -0.20848 43 4XY 0.07445 0.00613 -0.15185 0.05311 0.10409 44 4XZ 0.05629 0.04737 -0.22568 0.09284 0.17045 45 4YZ 0.02723 0.02010 -0.07418 0.01012 0.03336 46 4 C 1S 0.03975 0.00420 -0.01180 -0.01275 0.03949 47 2S 0.30017 0.22700 -0.15048 -0.87566 -0.53277 48 2PX 0.04640 0.02122 -0.09783 -0.07537 -0.08422 49 2PY 0.10765 0.13421 -0.09624 -0.92954 -0.70452 50 2PZ 0.01894 0.00875 -0.04006 0.09101 0.06563 51 3S -1.59798 0.13013 0.28072 -1.47527 -4.13388 52 3PX 1.10528 0.40440 -0.13288 -0.05494 0.63384 53 3PY 0.71836 -0.06656 -0.22007 -0.90312 0.44269 54 3PZ 0.31954 0.14060 -0.04268 0.05947 0.11730 55 4XX -0.03801 -0.05582 0.15115 0.26325 0.10453 56 4YY -0.02829 0.05289 -0.11398 -0.61353 -0.45422 57 4ZZ 0.09556 -0.02222 -0.05883 0.32977 0.37947 58 4XY 0.05238 0.00511 0.75196 -0.16642 -0.10955 59 4XZ -0.05433 0.03939 0.00140 -0.03148 -0.19448 60 4YZ 0.06355 0.00699 0.42366 0.02278 0.11487 61 5 C 1S 0.00042 0.01133 -0.00815 0.00027 -0.04869 62 2S -0.05808 0.04862 0.14304 0.01799 -0.22834 63 2PX -0.03386 -0.00945 -0.12878 0.01779 0.00604 64 2PY 0.06010 0.01415 -0.01109 -0.02733 -0.03015 65 2PZ -0.02998 -0.00555 -0.07790 0.01184 -0.01656 66 3S 0.48567 -0.56980 -0.11106 0.13100 2.77251 67 3PX -0.23337 0.23631 -0.06297 0.02551 -1.15664 68 3PY -0.54131 0.05598 0.23261 0.11719 -1.06672 69 3PZ -0.02353 0.20526 -0.04918 0.01014 -0.64456 70 4XX 0.11532 0.03341 0.21488 0.01165 -0.00278 71 4YY -0.12148 -0.06080 -0.19453 -0.01395 0.11457 72 4ZZ 0.03929 0.03778 0.05590 0.00559 -0.14143 73 4XY 0.04650 0.05947 -0.12031 0.01260 -0.09098 74 4XZ 0.05000 -0.02943 0.18990 0.00371 0.13998 75 4YZ 0.04449 0.02587 -0.07434 0.00774 -0.02855 76 6 C 1S -0.00186 -0.01106 -0.00848 0.00366 0.04703 77 2S 0.09536 -0.02551 0.14361 0.02035 0.24412 78 2PX 0.00520 0.00123 -0.12158 0.00997 -0.00967 79 2PY 0.06730 0.02405 0.03136 -0.00426 -0.02429 80 2PZ 0.01265 0.00038 -0.07717 0.00561 0.01701 81 3S -0.57435 0.51999 0.00058 0.01142 -2.86436 82 3PX 0.24965 -0.21469 -0.04745 0.03242 1.19635 83 3PY -0.54283 0.02793 -0.02365 -0.19252 -1.03285 84 3PZ 0.03933 -0.19513 -0.01353 0.00842 0.67742 85 4XX -0.07095 -0.01880 0.18754 0.04192 0.01576 86 4YY 0.08157 0.04142 -0.15584 -0.06539 -0.12378 87 4ZZ -0.02867 -0.02762 0.04724 0.02975 0.12646 88 4XY 0.06875 0.06455 0.12540 0.02214 -0.08440 89 4XZ -0.01622 0.04145 0.17292 0.01092 -0.13780 90 4YZ 0.05737 0.03327 0.06417 0.00394 -0.03124 91 7 H 1S 0.00638 0.01879 -0.02807 -0.00263 -0.02073 92 2S -0.05750 -0.01555 -0.04027 0.03619 -0.25296 93 8 H 1S 0.00276 -0.02392 -0.02254 0.02260 0.02069 94 2S 0.04077 0.01132 -0.05601 0.05619 0.20356 95 9 H 1S -0.01237 -0.02476 -0.02453 -0.02770 0.05065 96 2S 0.12228 -0.06221 0.04842 -0.00900 0.40020 97 10 H 1S 0.01108 0.02097 -0.01719 -0.01737 -0.05167 98 2S -0.11516 0.05888 0.06304 -0.02429 -0.39897 99 11 O 1S -0.00997 0.00213 0.00231 -0.00828 -0.00981 100 2S 0.13179 0.08032 -0.06005 -0.63473 -0.58709 101 2PX 0.01472 0.00850 -0.02529 -0.01346 0.00197 102 2PY -0.01668 0.01900 -0.02530 -0.22773 -0.15987 103 2PZ 0.00547 0.00246 -0.01312 0.02615 0.00960 104 3S -0.22350 -0.21199 0.18715 2.33923 2.01103 105 3PX -0.21593 -0.06934 -0.24255 -0.09900 -0.21860 106 3PY 0.10871 0.17899 -0.10887 -1.38088 -1.28674 107 3PZ -0.09202 -0.05109 -0.11288 0.12998 0.09176 108 4XX 0.01105 0.07730 0.03811 -0.38370 -0.32396 109 4YY -0.13290 -0.17715 0.10002 1.13631 0.94395 110 4ZZ 0.00978 0.06701 -0.07010 -0.36717 -0.32596 111 4XY 0.12175 0.01804 0.50769 0.10029 0.15000 112 4XZ -0.00863 -0.00677 -0.02800 -0.01383 0.00969 113 4YZ 0.08123 0.05182 0.25566 -0.18888 -0.11128 114 12 O 1S 0.00408 -0.00368 0.00089 -0.01001 0.01530 115 2S -0.21184 -0.12626 -0.04962 -0.55968 0.58837 116 2PX -0.01853 -0.01435 -0.01967 -0.02235 0.00761 117 2PY 0.00201 0.02604 0.01835 0.20136 -0.17437 118 2PZ -0.00259 -0.00054 -0.01059 0.02626 -0.01524 119 3S 0.60118 0.40350 0.18090 2.07471 -2.02904 120 3PX 0.09930 0.02423 -0.28668 -0.17563 0.27104 121 3PY 0.28158 0.26594 0.08009 1.22085 -1.33032 122 3PZ 0.06635 0.03977 -0.13351 0.13800 -0.13395 123 4XX -0.05679 -0.09215 0.09032 -0.34034 0.35435 124 4YY 0.22803 0.22629 0.02165 0.99891 -0.99280 125 4ZZ -0.06574 -0.09165 -0.06754 -0.33756 0.37054 126 4XY -0.01510 -0.04996 -0.49406 -0.20271 0.22997 127 4XZ 0.00555 0.00085 -0.02393 -0.03154 0.00532 128 4YZ 0.03300 0.02849 -0.26823 0.19186 -0.17624 129 13 C 1S 0.00593 0.00343 -0.00192 0.00507 0.00223 130 2S 0.07927 0.01183 0.03048 0.07139 -0.02460 131 2PX -0.01255 -0.00770 0.00645 0.00701 -0.01080 132 2PY -0.12943 -0.08652 -0.00899 0.01160 0.02878 133 2PZ 0.00579 0.01459 -0.00113 0.01766 -0.00036 134 3S -0.24058 -0.07981 0.00159 -0.39824 -0.03860 135 3PX -0.00574 -0.03952 -0.01706 -0.06493 0.03842 136 3PY -0.46617 -0.41841 0.03001 0.07232 -0.03338 137 3PZ 0.12997 0.04896 0.00402 0.07716 -0.00448 138 4XX -0.00282 0.04376 0.01054 -0.00811 0.00499 139 4YY 0.10503 -0.02051 -0.04253 -0.00264 0.02203 140 4ZZ -0.10691 -0.01809 -0.00273 -0.00930 0.00355 141 4XY 0.01429 0.14873 -0.00321 -0.00860 -0.02988 142 4XZ 0.01890 0.02922 -0.01320 0.00379 0.03662 143 4YZ 0.44775 0.19679 -0.02620 -0.04709 0.05470 144 14 H 1S 0.01095 -0.01875 -0.00463 0.01281 -0.02269 145 2S 0.01212 0.03083 0.01946 0.07750 0.00494 146 15 H 1S 0.01707 0.01018 -0.00991 0.01873 0.01950 147 2S 0.00121 0.00230 -0.01393 0.00719 0.01285 148 16 C 1S 0.03272 0.00799 -0.00682 -0.01114 0.01642 149 2S 0.31384 -0.27387 -0.07298 -0.11949 0.05907 150 2PX 0.11059 0.13561 -0.03595 -0.00430 0.01401 151 2PY -0.05138 0.03410 -0.00015 0.01777 -0.00759 152 2PZ 0.14473 0.13395 -0.01557 -0.00747 0.06235 153 3S -1.84863 0.13184 0.44009 0.35077 -0.99534 154 3PX 0.78268 0.40767 -0.18204 0.20042 0.43218 155 3PY 0.69314 -0.38172 -0.16629 -0.11649 0.62617 156 3PZ 0.92592 0.39108 -0.09463 -0.06342 0.21660 157 4XX -0.24359 -0.34080 0.04085 0.04841 -0.10707 158 4YY -0.01521 0.39862 0.00753 -0.02006 0.04244 159 4ZZ 0.18502 0.03792 -0.01412 -0.02881 0.04233 160 4XY -0.37441 0.00239 0.07729 -0.00632 -0.04932 161 4XZ -0.09190 -0.29312 0.09621 -0.05583 -0.13365 162 4YZ -0.40674 -0.10002 0.01845 0.01997 -0.03722 163 17 H 1S 0.08429 -0.13846 0.00530 -0.02240 -0.06534 164 2S -0.24741 0.16318 0.01764 0.05630 -0.11522 165 18 C 1S -0.03015 -0.00496 0.01106 -0.00080 -0.01860 166 2S -0.33623 0.02876 0.09354 -0.05291 -0.17614 167 2PX 0.17293 0.05600 -0.03413 -0.00765 0.04207 168 2PY 0.38902 0.14185 -0.05087 -0.01157 0.04148 169 2PZ 0.05106 0.01623 -0.01815 -0.00133 0.02212 170 3S 1.81177 -0.34084 -0.55064 0.11777 1.44359 171 3PX 1.34270 0.27842 -0.29128 0.00185 0.67534 172 3PY 0.26105 0.68211 0.03899 -0.03408 -0.25045 173 3PZ 0.68777 0.07444 -0.14761 0.01504 0.41487 174 4XX 0.47227 0.19680 -0.09137 0.00707 0.12124 175 4YY -0.67873 -0.16864 0.07394 0.03787 -0.06505 176 4ZZ 0.13148 -0.06124 0.01502 -0.00766 -0.01981 177 4XY -0.18134 0.68188 -0.02877 0.00891 0.11756 178 4XZ 0.40086 0.02734 -0.05286 -0.00569 0.09376 179 4YZ -0.04661 0.50950 -0.02119 0.00279 0.07236 180 19 H 1S -0.18286 0.32504 0.00117 0.00199 0.03322 181 2S 0.31180 -0.18393 -0.04946 -0.00199 0.15257 182 20 C 1S -0.02955 -0.00522 0.00537 -0.00184 -0.02335 183 2S -0.35607 0.24611 0.11011 -0.10141 -0.09034 184 2PX -0.15259 -0.14749 0.02573 -0.01013 -0.02222 185 2PY -0.06103 0.01482 0.02635 0.00247 -0.03130 186 2PZ -0.13826 -0.15011 0.01549 0.01995 -0.07327 187 3S 1.84231 -0.15581 -0.37957 0.20167 1.04375 188 3PX -0.67574 -0.29185 0.11210 0.17295 -0.35858 189 3PY 0.60226 -0.41062 -0.22606 0.08580 0.60486 190 3PZ -0.92494 -0.26151 0.17954 0.06359 -0.33562 191 4XX 0.15383 0.34896 -0.03212 0.00526 0.10343 192 4YY -0.00583 -0.47595 0.01207 0.03611 -0.10234 193 4ZZ -0.04392 0.06264 -0.01930 0.00265 -0.01565 194 4XY -0.36587 0.08030 0.01714 0.02763 -0.00966 195 4XZ 0.11051 0.27401 -0.01009 -0.02724 0.08236 196 4YZ -0.46528 0.01839 0.05063 0.03151 -0.03909 197 21 H 1S -0.14424 0.18627 -0.00465 -0.02601 0.08466 198 2S 0.27405 -0.18206 -0.08800 0.02469 0.13219 199 22 C 1S 0.02294 -0.00042 -0.00434 0.00030 0.01480 200 2S 0.30386 -0.05165 -0.01044 -0.01741 0.17302 201 2PX -0.13831 -0.05044 0.02089 0.00836 -0.03018 202 2PY 0.36992 0.14744 -0.03345 -0.02350 0.04401 203 2PZ -0.13364 -0.05093 0.01064 0.00847 -0.03061 204 3S -1.69474 0.47508 0.40811 0.00276 -1.39972 205 3PX -1.25977 -0.17752 0.22347 0.01608 -0.67147 206 3PY 0.16881 0.64789 0.06420 -0.07565 -0.32367 207 3PZ -0.73551 -0.16953 0.14545 0.03022 -0.37786 208 4XX -0.46979 -0.10071 0.04034 0.01859 -0.08131 209 4YY 0.65978 0.23926 -0.07282 -0.02513 0.06303 210 4ZZ -0.13275 -0.11585 0.00734 0.01785 -0.02384 211 4XY -0.21184 0.71041 -0.00827 -0.01376 0.10045 212 4XZ -0.37075 -0.09371 0.04684 0.01840 -0.09511 213 4YZ -0.21141 0.48380 0.00729 -0.00626 0.07291 214 23 H 1S 0.18538 -0.35272 -0.00155 -0.00016 -0.04726 215 2S -0.31400 0.20144 0.06263 -0.00697 -0.15965 201 202 203 204 205 V V V V V Eigenvalues -- 3.17251 3.20094 4.01778 4.02892 4.07642 1 1 C 1S 0.00941 0.04870 0.18322 -0.11354 -0.15971 2 2S 0.11883 0.18607 -1.65324 0.79553 0.86977 3 2PX -0.10561 0.01834 -0.05960 0.01882 0.01025 4 2PY -0.08658 -0.29605 -0.05680 0.06121 0.12036 5 2PZ -0.07170 -0.04806 -0.01126 0.01345 0.01045 6 3S -0.51216 -1.41434 -1.57924 -0.30619 -0.17526 7 3PX -0.15115 -0.09833 -0.35657 -0.03754 -0.13981 8 3PY -0.33258 -0.89342 2.72652 -0.36453 0.78806 9 3PZ -0.20450 -0.24366 0.22288 -0.10652 0.11408 10 4XX -0.00818 -0.43647 0.90163 -0.45667 -0.48091 11 4YY 0.07437 0.57766 0.99963 -0.52910 -0.67002 12 4ZZ -0.10064 -0.02484 0.85094 -0.42561 -0.51773 13 4XY -0.67479 0.06898 -0.09856 0.03636 0.03508 14 4XZ -0.12178 -0.37792 -0.01384 0.01652 0.05333 15 4YZ -0.39399 0.10252 -0.00313 -0.00375 -0.00743 16 2 C 1S -0.03052 -0.04525 -0.01305 -0.06721 -0.13368 17 2S -0.28388 -0.03991 0.51259 0.27198 0.91066 18 2PX -0.09329 0.11321 -0.09032 0.04682 0.03286 19 2PY 0.19526 -0.02992 0.04428 0.02043 0.02974 20 2PZ -0.07129 0.03506 0.01309 -0.00785 0.01090 21 3S 1.76319 1.43892 -1.06069 0.98735 0.09954 22 3PX -0.24448 0.26576 -0.45943 0.07295 -0.18969 23 3PY 1.18431 0.40284 -0.57869 0.27327 -0.20535 24 3PZ 0.11180 0.33278 -0.61981 0.32087 -0.15984 25 4XX -0.38091 -0.01989 -0.30256 -0.17382 -0.53068 26 4YY 0.57896 0.16091 -0.12986 -0.22123 -0.48354 27 4ZZ -0.16903 -0.22237 -0.11580 -0.21934 -0.50290 28 4XY -0.00635 -0.37426 0.03468 -0.05115 -0.04665 29 4XZ -0.17900 0.03044 -0.12693 0.02910 -0.01390 30 4YZ 0.08018 -0.17385 0.02924 -0.00176 -0.02724 31 3 C 1S 0.02991 0.04819 -0.05640 0.00071 -0.14819 32 2S 0.22856 0.02616 0.33942 0.57046 0.89288 33 2PX 0.05545 -0.09934 0.00915 -0.05601 0.04838 34 2PY 0.19616 0.00070 -0.03462 -0.02534 -0.02614 35 2PZ 0.06085 -0.02365 -0.01107 0.01584 -0.00620 36 3S -1.66840 -1.44410 0.66932 -1.44713 0.42567 37 3PX 0.15546 -0.29015 0.03969 -0.38684 -0.03583 38 3PY 1.22344 0.35616 -0.14617 0.49040 0.11014 39 3PZ -0.04653 -0.27655 0.10719 -0.71834 0.00018 40 4XX 0.36872 0.06144 -0.23521 -0.29424 -0.54169 41 4YY -0.55639 -0.16597 -0.16944 -0.07617 -0.50804 42 4ZZ 0.15737 0.21953 -0.21744 -0.11160 -0.55450 43 4XY 0.07210 -0.32857 0.02678 -0.03427 0.04400 44 4XZ 0.15761 -0.04969 -0.01257 -0.08095 0.00195 45 4YZ 0.06219 -0.16391 -0.01120 -0.04336 0.03581 46 4 C 1S -0.00933 -0.04470 -0.00793 0.19259 -0.19805 47 2S -0.05350 -0.21917 -0.04099 -1.67145 1.13821 48 2PX 0.11197 0.02300 -0.01218 -0.07335 0.02450 49 2PY -0.04838 -0.28513 -0.02615 0.04461 -0.14056 50 2PZ 0.06315 0.05549 0.00855 0.00032 0.01213 51 3S 0.54154 1.38884 -1.21224 -1.59493 -0.32813 52 3PX 0.21264 0.09670 -0.09790 -0.19986 -0.05878 53 3PY -0.27271 -0.82638 -0.68205 -2.70723 -0.59446 54 3PZ 0.20207 0.20374 -0.03883 0.15094 0.08734 55 4XX 0.02260 0.43500 0.00641 0.92547 -0.62942 56 4YY -0.04960 -0.54938 -0.00606 1.00677 -0.87330 57 4ZZ 0.05422 0.02701 0.02918 0.88380 -0.66571 58 4XY -0.63041 0.09288 0.01381 0.08006 -0.02741 59 4XZ 0.11026 0.34535 -0.00680 -0.02105 0.05485 60 4YZ -0.36045 0.08610 0.00788 -0.00965 0.01390 61 5 C 1S 0.01608 0.06086 -0.01207 0.16643 -0.23784 62 2S -0.02889 -0.10609 0.09362 -0.75361 1.62041 63 2PX 0.10775 -0.01247 -0.02264 0.01396 -0.02609 64 2PY -0.28957 0.25470 0.03973 -0.15075 -0.06128 65 2PZ 0.06915 0.00422 -0.00330 0.00428 -0.03322 66 3S 0.30534 -2.45619 0.97519 -1.70004 0.65960 67 3PX 0.43301 0.71555 -0.06822 0.69841 0.10058 68 3PY -0.76837 0.80612 -0.06374 0.92855 0.13276 69 3PZ 0.27938 0.42100 -0.05335 0.43017 0.07366 70 4XX -0.23941 0.36134 -0.04841 0.49357 -0.90781 71 4YY 0.44751 -0.52161 -0.13859 0.65882 -0.91765 72 4ZZ -0.07599 0.29932 -0.02707 0.58721 -0.90239 73 4XY 0.30735 0.46970 -0.01207 0.02938 -0.04098 74 4XZ -0.21952 0.03138 -0.01653 -0.12004 0.00418 75 4YZ 0.18467 0.33363 -0.01422 0.02876 -0.03268 76 6 C 1S -0.01814 -0.06098 0.15987 -0.11124 -0.20864 77 2S 0.04689 0.10005 -0.70775 0.64285 1.49770 78 2PX -0.10821 0.00990 0.00157 -0.02740 -0.02092 79 2PY -0.29721 0.25001 0.10433 -0.09059 0.09286 80 2PZ -0.07818 -0.00727 0.00614 -0.00960 -0.02797 81 3S -0.32105 2.49918 -1.34784 1.58438 0.27278 82 3PX -0.40921 -0.73289 0.72570 -0.25769 0.23822 83 3PY -0.76952 0.77986 -0.78713 0.36374 -0.26590 84 3PZ -0.28004 -0.43052 0.40507 -0.17429 0.14373 85 4XX 0.21335 -0.39234 0.46948 -0.38113 -0.83202 86 4YY -0.43657 0.54649 0.56770 -0.53530 -0.79261 87 4ZZ 0.07480 -0.29465 0.56997 -0.39087 -0.80569 88 4XY 0.33369 0.44670 -0.03061 0.02942 0.03375 89 4XZ 0.21834 -0.04043 -0.12170 0.02845 -0.01723 90 4YZ 0.19870 0.33896 -0.03069 0.02603 0.02698 91 7 H 1S -0.00629 0.11671 -0.02155 0.03478 0.04366 92 2S 0.02118 -0.02982 -0.24323 -0.00421 -0.19671 93 8 H 1S 0.01621 -0.08025 0.02566 -0.02413 0.06242 94 2S -0.03315 0.04767 -0.03070 -0.15252 -0.14230 95 9 H 1S -0.06431 -0.25452 -0.00657 -0.10336 0.10126 96 2S 0.00240 -0.07555 -0.08544 -0.23935 -0.30039 97 10 H 1S 0.07061 0.25607 -0.10178 0.04264 0.08669 98 2S -0.00761 0.06704 -0.25807 -0.05323 -0.32784 99 11 O 1S -0.00143 0.01401 -0.16498 -0.41991 -0.09859 100 2S 0.04581 0.08763 -0.19073 -0.55734 -0.05416 101 2PX -0.00060 -0.01475 0.00638 0.02454 -0.00890 102 2PY -0.04155 -0.21897 0.07126 0.30194 -0.07902 103 2PZ 0.00883 0.02705 -0.00957 -0.02040 0.01187 104 3S 0.00277 0.12600 2.27519 5.93109 1.43009 105 3PX 0.24645 -0.12005 -0.04815 -0.13269 -0.03496 106 3PY 0.01714 -0.10356 -0.56474 -1.26937 -0.44712 107 3PZ 0.12099 -0.07013 0.07068 0.11167 0.01327 108 4XX -0.07084 -0.01506 -0.57722 -1.43395 -0.36192 109 4YY 0.04236 0.32083 -0.43443 -1.27433 -0.12626 110 4ZZ 0.03893 0.01134 -0.56395 -1.41792 -0.34511 111 4XY -0.38801 0.15821 0.01947 0.04248 0.02635 112 4XZ 0.00159 -0.07239 -0.00931 -0.01948 -0.02139 113 4YZ -0.22083 0.04516 -0.01864 -0.02132 -0.00767 114 12 O 1S -0.00180 -0.01503 -0.43443 0.01478 -0.10936 115 2S -0.02911 -0.07898 -0.54222 0.05301 -0.07987 116 2PX 0.00685 0.02888 0.04132 -0.01071 -0.01113 117 2PY -0.07138 -0.22144 -0.30717 0.07049 0.04612 118 2PZ -0.01311 -0.03066 -0.03155 0.00406 0.01158 119 3S -0.07494 -0.15648 6.02801 -0.24362 1.59141 120 3PX -0.25131 0.14224 -0.19810 0.01738 -0.05182 121 3PY -0.04640 -0.10457 1.26132 0.02891 0.44494 122 3PZ -0.14176 0.07190 0.14224 0.02164 0.02184 123 4XX 0.11473 -0.01286 -1.47879 0.03365 -0.39083 124 4YY -0.14015 -0.31167 -1.33745 0.12386 -0.19422 125 4ZZ -0.05111 -0.01002 -1.46401 0.04589 -0.37543 126 4XY -0.38605 0.19297 -0.04722 -0.00335 -0.03138 127 4XZ 0.00828 0.08083 -0.02679 -0.00261 -0.02083 128 4YZ -0.25509 0.05151 0.01640 0.01461 0.00972 129 13 C 1S -0.00014 -0.00073 0.02081 0.01525 0.00168 130 2S 0.00520 0.02507 -0.01776 -0.01768 0.12524 131 2PX 0.00626 0.00558 0.00599 -0.00469 0.02359 132 2PY -0.01063 0.00918 0.01942 -0.03687 0.00387 133 2PZ 0.00009 -0.00363 0.04781 0.03741 -0.02334 134 3S 0.01474 -0.01543 -0.39964 -0.40272 -0.38681 135 3PX -0.03009 -0.01356 -0.10162 -0.01045 -0.01713 136 3PY -0.04542 0.00230 0.06163 -0.08677 0.02223 137 3PZ 0.00640 0.01788 -0.09162 -0.02264 0.37932 138 4XX 0.00090 -0.00358 0.05742 0.04609 -0.02005 139 4YY -0.00662 -0.01046 0.01827 0.02553 -0.01924 140 4ZZ -0.00139 -0.00788 0.05114 0.03222 -0.05117 141 4XY 0.01261 0.00459 0.00445 -0.01804 -0.00775 142 4XZ -0.01182 -0.01176 0.00458 0.01330 -0.01541 143 4YZ 0.00325 -0.02003 -0.03078 0.02948 -0.01405 144 14 H 1S 0.00629 0.00814 -0.03351 -0.03086 0.08609 145 2S 0.00830 0.00032 0.23518 0.15048 -0.18743 146 15 H 1S -0.00855 -0.00423 0.01473 0.02492 -0.00488 147 2S -0.01116 -0.01050 0.07130 0.06449 -0.11809 148 16 C 1S -0.00284 -0.00443 0.00292 0.04883 -0.04056 149 2S 0.06630 0.03004 -0.12032 -0.58662 0.10761 150 2PX 0.03303 0.01505 -0.03603 -0.03220 -0.01086 151 2PY -0.00141 -0.00379 0.00625 -0.00817 0.01263 152 2PZ -0.01858 -0.01224 -0.00473 -0.03180 0.00697 153 3S -0.01654 0.16532 0.04375 0.28764 0.45734 154 3PX 0.02173 -0.03430 0.04018 0.49057 -0.06381 155 3PY -0.18606 -0.08618 -0.05790 -0.08048 -0.32547 156 3PZ 0.06656 -0.03876 0.00286 0.13115 0.03729 157 4XX -0.01955 0.00358 0.05023 0.30366 -0.09346 158 4YY -0.00472 0.01361 0.03343 0.25984 -0.13636 159 4ZZ -0.02369 -0.04334 0.03164 0.22334 -0.11547 160 4XY -0.03456 0.02172 0.01064 -0.01352 -0.00102 161 4XZ -0.00013 0.03162 0.00039 -0.04301 0.00414 162 4YZ -0.01097 0.01945 0.01211 -0.00857 -0.01068 163 17 H 1S 0.01498 -0.01507 0.00334 -0.05631 0.05283 164 2S 0.06773 0.04330 0.02495 0.03384 0.04403 165 18 C 1S -0.00812 0.00082 -0.03755 0.00996 -0.04885 166 2S -0.03627 0.00650 0.27584 -0.02619 0.37678 167 2PX 0.01142 -0.01100 -0.00517 -0.00724 -0.00616 168 2PY 0.00965 -0.01164 -0.01171 -0.02572 -0.01702 169 2PZ -0.00041 -0.01244 0.00208 -0.02131 -0.00191 170 3S 0.16928 -0.06068 0.08548 0.09652 -0.03230 171 3PX 0.08924 -0.05950 -0.04688 0.04652 -0.12397 172 3PY 0.03489 -0.06379 0.02557 0.12501 0.06015 173 3PZ -0.02282 -0.00340 -0.04976 0.12892 -0.06959 174 4XX 0.03821 -0.02116 -0.16898 0.00389 -0.21876 175 4YY -0.04527 0.02957 -0.14197 0.04762 -0.20212 176 4ZZ -0.02329 -0.01151 -0.14867 0.03092 -0.18735 177 4XY -0.01671 0.00052 -0.00819 0.00317 0.00776 178 4XZ 0.00226 -0.02774 0.00174 -0.01083 0.00732 179 4YZ 0.00214 -0.00234 0.00250 -0.00377 0.00160 180 19 H 1S -0.01582 0.01623 0.00568 -0.00037 0.01149 181 2S -0.01440 0.00247 -0.05197 0.01590 -0.07925 182 20 C 1S 0.00838 0.00797 0.06879 -0.02481 0.00916 183 2S -0.01415 0.00154 -0.58150 0.20124 -0.09284 184 2PX -0.03702 -0.01293 -0.06244 -0.00071 -0.01572 185 2PY 0.01512 0.00658 0.02251 -0.00943 0.00326 186 2PZ 0.01319 0.01618 -0.01573 0.00517 0.00468 187 3S -0.07852 -0.17356 -0.11446 0.07175 0.16747 188 3PX -0.02521 0.01893 0.37576 -0.18725 0.01545 189 3PY -0.18426 -0.07424 -0.01502 0.07461 0.22235 190 3PZ -0.00554 0.07286 0.12404 -0.00746 0.04098 191 4XX 0.00421 -0.00932 0.32356 -0.10927 0.06557 192 4YY 0.03575 0.02417 0.32683 -0.11879 0.05007 193 4ZZ 0.01500 0.01930 0.28004 -0.09523 0.03387 194 4XY -0.03833 0.00495 0.01516 -0.01590 0.00370 195 4XZ 0.03131 0.00770 -0.01543 0.03223 0.03256 196 4YZ -0.00085 0.02332 -0.00145 0.00361 0.01934 197 21 H 1S -0.03097 0.00263 -0.08252 0.03933 0.01942 198 2S -0.05514 -0.03355 0.05818 0.00813 0.06555 199 22 C 1S 0.00417 0.00114 -0.02786 -0.02087 -0.02735 200 2S 0.08116 -0.02611 0.22844 0.15321 0.24865 201 2PX -0.00188 0.00314 -0.00350 -0.00087 -0.00752 202 2PY 0.01617 -0.01175 0.01888 -0.00785 0.03922 203 2PZ -0.00437 0.01182 -0.02063 0.00826 -0.01644 204 3S -0.12891 0.06273 0.27832 -0.00686 0.01078 205 3PX -0.08702 0.06080 0.04158 -0.08069 -0.06827 206 3PY 0.01699 -0.05553 -0.07290 0.02602 -0.08228 207 3PZ 0.01367 0.01434 0.12521 -0.12299 -0.01006 208 4XX -0.05002 0.01939 -0.14951 -0.08852 -0.14895 209 4YY 0.02699 -0.01850 -0.10617 -0.09515 -0.10192 210 4ZZ 0.00384 0.01653 -0.11489 -0.08150 -0.11286 211 4XY -0.01354 0.00345 0.00500 0.00729 0.00054 212 4XZ -0.00716 0.01575 -0.01206 -0.00006 -0.00968 213 4YZ 0.00239 0.00586 0.00441 0.00182 0.00868 214 23 H 1S 0.01301 -0.01251 0.00754 -0.00253 0.00353 215 2S 0.00175 -0.00164 -0.01672 -0.04596 -0.05375 206 207 208 209 210 V V V V V Eigenvalues -- 4.17698 4.23159 4.29408 4.35509 4.35606 1 1 C 1S 0.06899 0.01617 -0.07348 -0.22000 -0.00884 2 2S -0.52114 0.02420 0.32642 0.97720 0.49984 3 2PX 0.06016 0.04127 -0.05806 -0.04489 -0.03970 4 2PY -0.01185 -0.00059 0.05925 0.09597 -0.04011 5 2PZ 0.04566 0.01371 -0.00499 -0.00305 -0.05044 6 3S -0.44862 -0.50473 -0.94350 -0.17803 1.11788 7 3PX -0.19320 0.25170 0.13558 -0.01430 0.53166 8 3PY 0.38096 -0.47448 0.87744 1.64252 -1.83056 9 3PZ -0.07045 0.10583 0.24446 0.22820 -0.05578 10 4XX 0.31847 0.00741 -0.21281 -0.71520 -0.29494 11 4YY 0.33614 0.00567 -0.32510 -0.93369 -0.16182 12 4ZZ 0.29869 0.04061 -0.23224 -0.72197 -0.18725 13 4XY 0.08182 0.06115 -0.03269 -0.01046 -0.08950 14 4XZ 0.02902 -0.00868 -0.01632 0.00907 -0.11789 15 4YZ 0.06629 0.01759 -0.03902 -0.06629 -0.06108 16 2 C 1S 0.14507 0.05288 -0.12467 -0.17123 -0.01996 17 2S -0.81370 -0.40306 0.91421 0.69298 -0.18710 18 2PX 0.00523 -0.05176 -0.00913 0.01225 0.03757 19 2PY -0.02120 -0.03119 -0.06807 -0.08009 0.02952 20 2PZ 0.02961 -0.00146 -0.01741 -0.01597 -0.03890 21 3S -0.57362 0.32647 0.14612 0.52488 1.21349 22 3PX -0.15041 0.49547 0.54754 -0.27772 0.31723 23 3PY 0.01539 -0.01890 -0.31754 -0.26309 0.45675 24 3PZ -0.09362 0.27178 -0.09695 -0.03128 0.58734 25 4XX 0.55343 0.25610 -0.52538 -0.53391 0.01778 26 4YY 0.46642 0.18155 -0.57742 -0.60107 0.05467 27 4ZZ 0.56775 0.24148 -0.55471 -0.57855 -0.02193 28 4XY 0.00593 -0.03938 -0.00822 -0.07024 -0.03289 29 4XZ -0.04283 0.02541 0.03373 -0.03672 0.01588 30 4YZ 0.03289 -0.02378 -0.03583 -0.03228 0.01381 31 3 C 1S 0.17272 0.09630 0.11560 -0.01895 -0.04731 32 2S -0.93764 -0.53442 -0.73061 -0.17134 0.38400 33 2PX 0.00432 -0.04523 0.02771 0.03407 -0.02098 34 2PY 0.00462 0.00042 -0.07336 -0.02904 0.06884 35 2PZ 0.03868 0.01278 0.03380 -0.02643 0.02010 36 3S -0.63674 -0.16478 -0.23965 0.47708 -0.89045 37 3PX -0.24753 0.16712 -0.70051 -0.13550 -0.50607 38 3PY -0.11569 0.01470 -0.36675 -0.20402 0.40202 39 3PZ -0.10604 0.07704 -0.01474 0.36053 -0.40346 40 4XX 0.63830 0.33920 0.46107 0.01475 -0.20999 41 4YY 0.58763 0.35076 0.52817 0.08870 -0.22879 42 4ZZ 0.67081 0.40005 0.47398 -0.01320 -0.18785 43 4XY 0.00748 0.02855 -0.00904 0.03282 0.05580 44 4XZ -0.01319 0.02575 -0.00263 -0.00073 -0.01250 45 4YZ -0.05486 -0.01557 -0.03734 -0.00063 0.01032 46 4 C 1S 0.07992 0.05429 0.04188 -0.09199 -0.13858 47 2S -0.55577 -0.20405 -0.20536 0.72398 0.31710 48 2PX 0.07065 0.03078 0.05561 -0.02599 0.01447 49 2PY 0.02509 0.02603 0.03662 0.00332 -0.08874 50 2PZ 0.04463 0.00337 0.01171 -0.03897 0.03613 51 3S -0.12264 0.14057 0.95273 1.35875 -0.64955 52 3PX -0.24165 0.13227 -0.41806 0.12906 -0.34927 53 3PY -0.13560 0.55364 0.63665 0.86642 -2.23556 54 3PZ -0.11747 0.06108 -0.29165 -0.03595 0.07845 55 4XX 0.34816 0.14974 0.12883 -0.50204 -0.28435 56 4YY 0.38532 0.19780 0.20510 -0.46764 -0.52069 57 4ZZ 0.32271 0.16933 0.12730 -0.41748 -0.35278 58 4XY -0.10155 -0.04428 -0.04179 0.05834 -0.05394 59 4XZ 0.02826 -0.01250 0.00572 -0.07941 0.07083 60 4YZ -0.07257 -0.02089 -0.03699 0.05748 -0.01030 61 5 C 1S -0.18361 -0.02277 -0.05789 0.22573 -0.16297 62 2S 1.17332 0.14812 0.35185 -1.24165 0.99828 63 2PX 0.06632 0.02039 0.01513 -0.09503 0.00736 64 2PY -0.07589 -0.01654 0.02190 -0.07217 0.25458 65 2PZ 0.04109 0.01487 0.01041 -0.04595 0.01046 66 3S 0.66838 -0.08441 0.63981 -0.70674 0.11669 67 3PX -0.04892 -0.05823 -0.14181 0.04892 0.38839 68 3PY 0.10639 -0.08017 -0.02147 -0.22374 0.49437 69 3PZ -0.03134 -0.04212 -0.08374 0.02363 0.15080 70 4XX -0.76021 -0.10522 -0.23722 0.88336 -0.63661 71 4YY -0.68040 -0.07043 -0.28521 0.93188 -0.93531 72 4ZZ -0.73939 -0.10057 -0.22977 0.87075 -0.58773 73 4XY 0.03566 0.01828 0.03509 -0.03686 0.00133 74 4XZ -0.03497 -0.00282 -0.01705 0.03288 -0.02454 75 4YZ 0.02093 0.01030 0.01090 -0.03273 0.01081 76 6 C 1S -0.17672 -0.05624 0.04824 0.04270 0.30335 77 2S 1.12169 0.28825 -0.31553 -0.17959 -1.73971 78 2PX 0.05819 0.01718 -0.02015 -0.06082 -0.09079 79 2PY 0.07181 -0.02171 0.02043 -0.14425 0.21951 80 2PZ 0.03697 0.01126 -0.02084 -0.03422 -0.05196 81 3S 0.58068 0.30220 -0.48692 -0.71814 -0.81435 82 3PX -0.02357 -0.15983 0.15914 0.43132 -0.15855 83 3PY -0.13038 0.18642 -0.12128 -0.24581 0.43788 84 3PZ -0.01877 -0.10332 0.09559 0.21653 -0.01922 85 4XX -0.72057 -0.20777 0.20559 0.17651 1.18852 86 4YY -0.65097 -0.20809 0.26445 0.01300 1.42817 87 4ZZ -0.70802 -0.21032 0.19870 0.20477 1.14692 88 4XY -0.02887 -0.00454 0.04290 0.05811 0.04288 89 4XZ -0.02969 0.01045 0.01748 0.01470 0.04588 90 4YZ -0.02350 -0.00670 0.02234 0.02994 0.04153 91 7 H 1S -0.07267 0.03485 0.11777 0.02836 0.03443 92 2S 0.09498 0.13532 -0.16396 -0.22267 0.16640 93 8 H 1S -0.09955 -0.03400 -0.10374 0.01670 -0.00994 94 2S 0.13934 0.13703 0.10741 0.08473 -0.14389 95 9 H 1S 0.06087 0.02141 0.01051 -0.06302 0.02471 96 2S -0.15104 0.04091 -0.02702 0.18983 -0.34460 97 10 H 1S 0.05846 0.03844 -0.01761 -0.02235 -0.07503 98 2S -0.15294 0.04412 -0.02047 -0.14908 0.35683 99 11 O 1S -0.01819 0.06967 0.10082 0.14569 -0.24460 100 2S -0.03257 0.10003 0.17437 0.24424 -0.40508 101 2PX 0.00675 0.00415 -0.00685 -0.01829 -0.00066 102 2PY 0.05134 -0.00601 -0.01762 -0.11234 0.02729 103 2PZ -0.00055 0.00760 -0.00072 0.00766 -0.00224 104 3S 0.24543 -1.08378 -1.66196 -2.25539 4.06838 105 3PX 0.03588 0.00882 0.12327 0.05659 -0.05596 106 3PY -0.00577 0.28088 0.46635 0.50191 -1.06925 107 3PZ 0.01504 -0.05626 -0.00059 -0.04790 0.10320 108 4XX -0.06311 0.24476 0.35341 0.50548 -0.86728 109 4YY -0.10608 0.15733 0.21249 0.45023 -0.52710 110 4ZZ -0.05119 0.23490 0.34998 0.48089 -0.83042 111 4XY -0.02433 -0.01119 -0.04183 -0.00548 0.02216 112 4XZ -0.00039 0.00755 0.01263 0.03185 -0.02667 113 4YZ -0.00518 0.01572 0.00008 0.00665 -0.02999 114 12 O 1S -0.06570 0.02848 -0.13495 -0.16778 0.22835 115 2S -0.09668 0.04499 -0.22008 -0.27717 0.36899 116 2PX 0.01410 0.00504 0.00826 -0.00882 -0.01637 117 2PY -0.06276 0.01435 -0.01965 0.04623 0.09969 118 2PZ -0.00434 0.00773 -0.00264 0.00218 0.01235 119 3S 0.94698 -0.45498 2.15681 2.86764 -3.65594 120 3PX -0.01653 -0.01797 -0.13397 -0.14465 0.08569 121 3PY 0.18712 -0.07643 0.59760 0.82932 -0.86261 122 3PZ 0.03530 -0.04215 0.04629 0.07927 -0.11530 123 4XX -0.23045 0.09124 -0.46899 -0.59563 0.79982 124 4YY -0.21992 0.09503 -0.28407 -0.26731 0.61133 125 4ZZ -0.21453 0.08873 -0.47418 -0.58233 0.75986 126 4XY 0.00670 0.00281 -0.04747 -0.06364 0.01537 127 4XZ -0.00755 0.00088 -0.01571 -0.01328 0.04316 128 4YZ 0.00826 -0.00683 0.01812 0.02872 -0.02001 129 13 C 1S 0.13653 0.22371 -0.09489 0.23559 0.16702 130 2S -0.95449 -1.06258 0.50078 -1.16945 -0.82601 131 2PX -0.01508 -0.03565 0.00250 0.03375 0.00193 132 2PY -0.00419 -0.00753 -0.01283 -0.01321 -0.00298 133 2PZ -0.00659 -0.04824 0.01606 -0.06384 -0.03891 134 3S 0.04111 -1.14428 0.37628 -0.88329 -0.84848 135 3PX 0.00805 0.32395 0.06637 -0.27942 -0.04850 136 3PY 0.00291 0.02729 0.22406 0.08956 -0.12394 137 3PZ -0.23299 0.18162 -0.00110 -0.03343 0.01971 138 4XX 0.60805 0.80407 -0.35620 0.89683 0.62724 139 4YY 0.47888 0.80620 -0.32827 0.82316 0.60655 140 4ZZ 0.56037 0.77122 -0.36631 0.85142 0.60246 141 4XY 0.00203 0.00322 0.05015 0.00411 -0.00547 142 4XZ -0.02794 -0.07118 0.00270 -0.01075 0.00519 143 4YZ 0.02753 0.01100 0.07563 -0.00937 0.05143 144 14 H 1S -0.06250 -0.05581 0.02992 -0.06994 -0.06087 145 2S 0.03362 0.02277 -0.13782 0.45600 0.26279 146 15 H 1S -0.10246 -0.01353 0.03119 -0.09944 -0.03606 147 2S 0.21656 0.24992 -0.10032 0.14214 0.15729 148 16 C 1S 0.16363 0.10699 0.17181 0.14095 0.11704 149 2S -0.76665 -0.57840 -0.48267 -0.52172 -0.55617 150 2PX 0.02190 -0.05358 0.05586 0.00583 0.00999 151 2PY -0.03263 -0.03803 -0.05571 -0.03101 -0.04804 152 2PZ -0.01822 -0.05091 0.01232 -0.02113 -0.03673 153 3S -0.79158 -0.51757 -1.30501 -0.82740 -0.40049 154 3PX 0.10006 0.10995 -0.16611 -0.15370 0.14867 155 3PY 0.34617 0.13079 0.56267 0.17030 0.21340 156 3PZ 0.04054 0.14199 0.17338 0.07179 0.24515 157 4XX 0.51825 0.50986 0.48130 0.43798 0.42812 158 4YY 0.62616 0.37034 0.50915 0.49253 0.42181 159 4ZZ 0.52037 0.38834 0.56827 0.42348 0.38376 160 4XY -0.01434 0.06379 -0.03864 0.00554 -0.00858 161 4XZ -0.01795 0.06748 -0.01720 0.01686 -0.03053 162 4YZ 0.04096 0.08417 -0.09718 0.08694 0.04782 163 17 H 1S -0.12179 -0.05399 -0.03777 -0.06197 -0.08417 164 2S 0.04956 0.03438 -0.07223 0.07833 0.01368 165 18 C 1S 0.17686 -0.27342 0.23937 0.06648 0.06188 166 2S -1.15118 1.52111 -1.23895 -0.40531 -0.35335 167 2PX 0.01956 -0.10794 0.04552 0.00741 0.00780 168 2PY 0.02115 -0.06783 -0.20636 0.01871 -0.02424 169 2PZ -0.00795 -0.03699 0.02446 -0.00468 -0.01047 170 3S -0.24956 1.01872 -1.16456 -0.06056 -0.05174 171 3PX 0.09610 0.31432 -0.01951 0.02116 0.07830 172 3PY -0.02394 -0.06680 0.30098 0.00092 0.03330 173 3PZ 0.09192 0.16670 -0.00833 0.00230 0.10440 174 4XX 0.67390 -1.07666 0.85316 0.22581 0.20448 175 4YY 0.67237 -0.91689 1.08660 0.21446 0.26410 176 4ZZ 0.69018 -1.05117 0.86838 0.26828 0.23550 177 4XY -0.04033 -0.02155 -0.00148 -0.05137 -0.01919 178 4XZ -0.01176 -0.03446 -0.04140 0.00142 -0.00700 179 4YZ -0.02352 -0.03902 -0.05500 -0.03459 -0.03368 180 19 H 1S -0.08359 0.12655 -0.08356 -0.05716 -0.03088 181 2S 0.17829 -0.10528 0.15839 0.05856 0.09212 182 20 C 1S 0.09444 0.05249 -0.25574 0.15165 0.01331 183 2S -0.52391 -0.36061 0.95471 -0.59800 0.04560 184 2PX 0.01930 -0.07472 -0.05688 0.00877 0.00547 185 2PY 0.00463 0.01440 -0.07151 0.03594 -0.02242 186 2PZ -0.01877 -0.06232 0.03306 -0.03509 -0.01483 187 3S -0.38092 -0.22504 1.55652 -0.79519 -0.10950 188 3PX 0.10991 0.09994 -0.00592 0.03704 -0.14865 189 3PY -0.19200 0.02043 0.69667 -0.23538 0.03733 190 3PZ 0.02080 0.11220 -0.32422 0.23931 0.01046 191 4XX 0.30745 0.32387 -0.82547 0.47478 0.00647 192 4YY 0.36799 0.16167 -0.80878 0.51403 -0.00544 193 4ZZ 0.31548 0.24169 -0.84576 0.47527 0.00919 194 4XY 0.01241 -0.07271 -0.01728 -0.00583 -0.02438 195 4XZ -0.06276 0.07505 0.07008 -0.00748 0.01969 196 4YZ -0.07033 -0.09613 -0.03911 -0.09047 -0.06821 197 21 H 1S -0.09443 -0.02931 0.09597 -0.09445 0.01424 198 2S 0.03809 0.03959 0.08717 0.07132 0.00818 199 22 C 1S 0.13315 -0.31697 -0.23963 0.09399 -0.00806 200 2S -0.92695 1.76065 1.33306 -0.58301 -0.03982 201 2PX 0.01630 -0.11425 -0.04394 0.01143 -0.01331 202 2PY -0.06510 0.02902 -0.20336 0.00588 -0.03348 203 2PZ 0.00659 -0.05071 0.02324 -0.01083 0.00192 204 3S -0.10405 1.14472 0.88975 0.03274 0.13040 205 3PX 0.07898 0.28693 -0.09827 0.11922 0.05117 206 3PY 0.08467 0.10226 0.26539 0.03270 0.06804 207 3PZ 0.07514 0.12708 -0.15693 0.10845 -0.02844 208 4XX 0.53912 -1.22762 -0.86162 0.33793 -0.00859 209 4YY 0.47961 -1.11224 -1.11973 0.37724 -0.04917 210 4ZZ 0.52938 -1.22271 -0.87226 0.35520 -0.01539 211 4XY 0.02329 0.01654 -0.03223 0.03878 0.01975 212 4XZ 0.01034 -0.03048 0.03480 -0.00159 0.01235 213 4YZ 0.01457 0.00343 -0.02802 0.03645 0.01500 214 23 H 1S -0.06709 0.14349 0.09789 -0.06128 -0.01224 215 2S 0.14995 -0.14779 -0.20808 0.13102 0.01514 211 212 213 214 215 V V V V V Eigenvalues -- 4.47310 4.52885 4.63768 4.69215 4.90294 1 1 C 1S -0.10310 -0.14100 -0.09126 -0.20740 -0.24459 2 2S 0.44844 0.62336 0.23633 0.85349 0.64062 3 2PX -0.05263 0.02956 -0.00210 0.03624 -0.01591 4 2PY 0.02982 0.04199 0.07339 0.04682 0.06691 5 2PZ -0.02999 0.02642 0.03224 0.00381 0.03678 6 3S 0.23340 0.76115 0.09963 0.55935 2.15698 7 3PX 0.20172 -0.48406 -0.84273 -0.03871 -1.12609 8 3PY 0.63534 0.88035 1.75423 1.42705 3.82820 9 3PZ 0.17692 -0.07058 -0.09752 0.22887 0.13088 10 4XX -0.33264 -0.55971 -0.30129 -0.78177 -0.81841 11 4YY -0.42981 -0.58470 -0.35000 -0.89172 -0.92016 12 4ZZ -0.35786 -0.50600 -0.26118 -0.70167 -0.76059 13 4XY -0.06495 0.06056 0.06053 0.04968 0.05819 14 4XZ 0.00166 -0.08702 -0.05853 -0.05904 -0.12547 15 4YZ -0.06643 0.01207 0.03298 -0.03329 0.01540 16 2 C 1S -0.21803 0.18165 0.22714 0.02909 0.33000 17 2S 0.90565 -0.82134 -0.48588 -0.39168 -0.79269 18 2PX 0.02991 0.04193 0.07534 -0.01041 0.00825 19 2PY -0.06520 0.01823 0.01336 -0.00322 -0.00043 20 2PZ -0.04082 0.09158 0.06103 0.02805 0.11126 21 3S 1.74555 -1.26462 -2.68486 0.40060 -6.89758 22 3PX -0.30748 -0.44646 -0.40968 -0.31366 -0.96855 23 3PY 0.21931 -0.04032 -0.04204 -0.01744 -1.52605 24 3PZ 0.08738 -0.36757 -0.88573 0.23876 -1.61571 25 4XX -0.71814 0.72654 0.63615 0.27325 1.01979 26 4YY -0.85211 0.61556 0.65216 0.11586 1.19988 27 4ZZ -0.77290 0.68749 0.72679 0.22464 1.01002 28 4XY -0.03071 -0.05114 -0.05327 -0.07430 -0.11611 29 4XZ 0.01295 0.01178 0.06882 0.02077 0.02989 30 4YZ 0.01710 -0.00890 0.00028 -0.01869 -0.09102 31 3 C 1S 0.19172 0.14701 0.18731 0.21911 -0.35876 32 2S -0.68100 -0.54400 -0.81109 -0.50045 0.78103 33 2PX -0.04069 0.00351 0.02276 0.09930 -0.01827 34 2PY -0.08010 -0.00361 -0.02353 -0.02878 0.00389 35 2PZ 0.02564 0.08742 0.03536 0.02432 -0.09350 36 3S -1.56801 -1.07450 -1.08779 -2.82700 7.33661 37 3PX 0.47816 -0.26642 -0.00100 0.16918 1.00339 38 3PY 0.24371 0.11173 0.06657 0.03968 -1.35684 39 3PZ -0.05507 -0.33776 -0.05204 -0.85832 1.57410 40 4XX 0.57977 0.55646 0.71156 0.58972 -1.05157 41 4YY 0.73589 0.47456 0.63440 0.65429 -1.25886 42 4ZZ 0.64036 0.51653 0.71665 0.68251 -1.07901 43 4XY -0.08303 0.06339 0.09822 -0.04543 -0.08606 44 4XZ -0.00151 0.04986 0.03722 -0.00662 -0.02886 45 4YZ 0.00490 0.00771 0.01080 0.00955 -0.09119 46 4 C 1S 0.19551 -0.16843 -0.18049 0.07772 0.22489 47 2S -0.88391 0.68370 0.78220 -0.36446 -0.57674 48 2PX 0.04166 0.01978 0.01629 -0.02310 0.02409 49 2PY 0.05477 -0.06978 -0.08276 -0.02424 0.07899 50 2PZ 0.02613 0.02326 0.01737 0.01864 -0.02531 51 3S -0.58674 0.39672 -0.14500 -0.50881 -2.14568 52 3PX -0.11236 -0.42746 -0.12114 -0.55752 1.08020 53 3PY 1.10091 -1.24144 -1.72809 -0.26923 3.54058 54 3PZ -0.15902 0.00486 0.13859 -0.22131 0.01784 55 4XX 0.69968 -0.61037 -0.70895 0.28579 0.73821 56 4YY 0.82916 -0.70281 -0.80072 0.36159 0.84200 57 4ZZ 0.68360 -0.57963 -0.59450 0.28257 0.68981 58 4XY -0.07052 -0.04991 -0.06478 -0.02386 0.03516 59 4XZ 0.03574 -0.09416 -0.09112 -0.00065 0.10512 60 4YZ -0.07956 -0.00046 -0.00522 -0.05809 0.02956 61 5 C 1S -0.15976 0.03645 0.06608 -0.07305 -0.08254 62 2S 0.83022 -0.23642 -0.31311 0.31437 0.29374 63 2PX 0.06968 -0.03303 -0.03512 0.03874 0.01769 64 2PY 0.06625 0.02329 -0.01905 0.03365 0.03125 65 2PZ 0.04649 -0.02996 -0.03431 0.01944 0.00643 66 3S 1.82401 -0.25027 -0.54293 1.30961 3.37300 67 3PX -0.51888 0.22971 0.39469 -0.34734 -1.14971 68 3PY -0.40335 0.25900 0.26724 0.00078 -1.69845 69 3PZ -0.31797 0.12483 0.25415 -0.21518 -0.57306 70 4XX -0.63399 0.16810 0.25793 -0.27490 -0.27334 71 4YY -0.73887 0.17061 0.30202 -0.34244 -0.40391 72 4ZZ -0.61109 0.15621 0.25266 -0.26799 -0.28343 73 4XY 0.09853 -0.05238 -0.06921 0.04807 0.09357 74 4XZ -0.05015 0.01916 0.01169 -0.03325 -0.03510 75 4YZ 0.05736 -0.04435 -0.05923 0.01461 0.07947 76 6 C 1S 0.10949 0.03620 -0.00091 0.09523 0.08764 77 2S -0.57262 -0.22994 0.02555 -0.43213 -0.31280 78 2PX -0.03292 -0.02711 -0.00082 -0.04386 -0.01828 79 2PY 0.07805 -0.01336 -0.01414 0.03434 0.03200 80 2PZ -0.02690 -0.02750 -0.00832 -0.03599 -0.00519 81 3S -1.55353 -0.09612 0.13415 -1.41877 -3.54102 82 3PX 0.37583 0.16664 0.21203 0.60538 1.23524 83 3PY -0.30318 -0.16280 -0.43871 -0.33904 -1.63837 84 3PZ 0.24800 0.10210 0.07794 0.35822 0.60817 85 4XX 0.42790 0.15905 -0.01453 0.35723 0.28856 86 4YY 0.55894 0.16348 -0.03284 0.45367 0.42522 87 4ZZ 0.40750 0.15272 0.00236 0.35642 0.30274 88 4XY 0.06577 0.03395 0.01855 0.08284 0.09044 89 4XZ 0.03553 0.01373 -0.01795 0.03147 0.03103 90 4YZ 0.03646 0.04015 0.03203 0.06288 0.08548 91 7 H 1S -0.02233 -0.08035 -0.06327 -0.05799 0.01524 92 2S -0.21663 -0.00111 0.08213 0.03629 -0.06978 93 8 H 1S 0.02897 -0.05653 -0.03643 -0.01175 -0.04828 94 2S 0.19590 -0.00611 0.21697 0.10833 -0.02639 95 9 H 1S 0.05672 -0.03305 -0.04234 0.00564 0.08884 96 2S 0.03780 -0.10198 -0.13386 -0.01380 0.38412 97 10 H 1S -0.03313 -0.03081 -0.03643 -0.04395 -0.08323 98 2S -0.00791 -0.07340 -0.17085 -0.12457 -0.38393 99 11 O 1S 0.08681 -0.10641 -0.16370 -0.05463 0.19802 100 2S 0.15960 -0.22170 -0.37546 -0.14127 0.51564 101 2PX 0.00425 -0.00517 0.00512 0.00930 0.00642 102 2PY 0.06127 -0.02893 -0.01655 0.07955 0.00343 103 2PZ -0.00313 0.00100 0.00925 -0.00571 -0.00696 104 3S -1.56434 1.92397 3.02651 0.88092 -3.99858 105 3PX 0.08460 0.02506 -0.08493 0.03588 -0.03883 106 3PY 0.49190 -0.60482 -0.91404 -0.19269 1.08147 107 3PZ -0.02332 0.07140 0.06875 0.06052 -0.13219 108 4XX 0.30995 -0.38045 -0.57087 -0.16595 0.66732 109 4YY 0.07740 -0.12087 -0.24161 -0.20484 0.33223 110 4ZZ 0.31392 -0.39351 -0.59106 -0.19184 0.70193 111 4XY -0.03692 -0.00145 0.02643 -0.00544 -0.00866 112 4XZ -0.00276 0.01233 0.01409 -0.00014 -0.01546 113 4YZ 0.01121 -0.03785 -0.04066 -0.01773 0.05873 114 12 O 1S -0.05424 -0.06054 -0.17046 -0.10219 -0.21724 115 2S -0.09337 -0.13395 -0.38166 -0.23117 -0.56376 116 2PX -0.00072 -0.00892 0.00938 -0.00940 -0.00415 117 2PY 0.02781 0.03278 -0.04205 0.05967 0.00648 118 2PZ 0.00266 0.00251 -0.00255 0.01278 0.00320 119 3S 0.94295 1.12833 3.01496 1.98505 4.40069 120 3PX -0.10124 0.02617 -0.04280 -0.09066 -0.07024 121 3PY 0.27934 0.36946 0.82535 0.62916 1.17938 122 3PZ 0.00216 0.07116 0.13316 0.04055 0.17091 123 4XX -0.19081 -0.21668 -0.58065 -0.36805 -0.73164 124 4YY -0.06991 -0.03984 -0.35278 -0.07883 -0.37237 125 4ZZ -0.19145 -0.22707 -0.60453 -0.36936 -0.75966 126 4XY -0.03912 -0.00060 -0.02050 -0.03307 -0.04008 127 4XZ -0.00457 0.01629 0.00294 0.00945 0.00577 128 4YZ 0.00135 0.04093 0.05369 0.03317 0.07141 129 13 C 1S -0.05887 -0.31603 0.11334 0.00611 0.01559 130 2S 0.28399 1.45947 -0.68367 -0.15566 -0.02114 131 2PX -0.00051 0.02641 -0.02277 -0.00961 0.00109 132 2PY -0.01255 0.01825 0.03208 -0.07027 0.06073 133 2PZ 0.01499 0.12920 0.00641 0.03971 -0.01598 134 3S 0.41185 2.73952 -1.83389 -0.28006 -0.29324 135 3PX 0.02998 0.05906 0.26372 0.01686 0.00014 136 3PY 0.02918 -0.02362 0.25276 -0.54866 0.36988 137 3PZ -0.02905 -0.42808 0.19900 -0.00256 0.08704 138 4XX -0.21294 -1.11893 0.40441 0.03449 0.03877 139 4YY -0.21937 -1.26818 0.56479 0.05335 0.06937 140 4ZZ -0.22608 -1.19411 0.51073 0.10371 0.03376 141 4XY 0.00511 -0.01365 0.03130 -0.04362 0.00377 142 4XZ -0.00492 -0.09149 0.01294 -0.00935 0.01351 143 4YZ 0.02106 0.02580 0.03967 -0.10311 0.00875 144 14 H 1S 0.00986 0.00148 0.00930 0.00727 0.01465 145 2S -0.09881 -0.42606 0.11426 0.02620 0.01888 146 15 H 1S 0.00974 -0.01863 0.05374 0.00722 0.00608 147 2S -0.05882 -0.23172 0.24844 0.10349 -0.02087 148 16 C 1S 0.02628 0.20774 -0.09386 -0.41387 0.09640 149 2S -0.37737 -1.18770 0.56146 1.22416 0.04239 150 2PX -0.01700 0.00651 0.02168 0.00701 -0.08651 151 2PY -0.02297 -0.05532 0.03186 0.18428 -0.03162 152 2PZ -0.01864 -0.00195 -0.00235 -0.00343 0.06931 153 3S -0.29369 -1.65498 0.40764 4.73970 -2.19754 154 3PX 0.35167 -0.03643 0.17801 0.12581 -0.23923 155 3PY 0.02706 0.10362 0.15399 -1.53245 0.86136 156 3PZ -0.12484 -0.23268 0.07110 -0.43416 0.28399 157 4XX 0.25529 0.82542 -0.32722 -1.35907 0.15336 158 4YY 0.18384 0.90613 -0.45669 -1.31128 0.18924 159 4ZZ 0.17775 0.86846 -0.36440 -1.38885 0.24807 160 4XY 0.04745 0.01471 0.01183 -0.02527 0.00545 161 4XZ 0.08841 0.06380 0.00769 -0.07082 0.02057 162 4YZ 0.00402 -0.07867 0.02895 -0.00307 -0.00168 163 17 H 1S -0.02254 -0.01843 0.02636 0.06421 0.01365 164 2S 0.04748 0.31052 -0.16506 -0.01153 -0.14542 165 18 C 1S -0.24470 -0.06012 -0.09034 0.10029 -0.01200 166 2S 1.20248 0.42822 0.39305 -0.49818 0.05127 167 2PX -0.08481 -0.04894 -0.03132 0.03285 0.01504 168 2PY 0.15184 -0.00908 0.04978 -0.03501 0.00109 169 2PZ -0.05829 -0.03135 -0.02181 0.04044 0.01896 170 3S 2.25431 0.54806 1.32608 -2.74804 0.99868 171 3PX 0.42390 0.07389 0.32548 -0.91069 0.43612 172 3PY -0.48683 -0.00032 -0.48925 0.56527 -0.20748 173 3PZ 0.27259 0.02314 0.27182 -0.57224 0.21040 174 4XX -0.90035 -0.31181 -0.30496 0.44623 -0.04769 175 4YY -1.10824 -0.26059 -0.39853 0.45244 -0.04734 176 4ZZ -0.91082 -0.29379 -0.30886 0.40204 -0.03641 177 4XY -0.04533 -0.04570 0.02409 0.07840 0.00611 178 4XZ -0.04523 -0.09355 -0.01440 0.08457 0.01035 179 4YZ 0.02932 0.00158 0.03262 0.05757 -0.01434 180 19 H 1S 0.09419 0.02873 0.07643 -0.02804 -0.00252 181 2S -0.09833 -0.09345 0.05076 -0.15068 0.10042 182 20 C 1S -0.02517 0.14960 -0.36682 0.24612 -0.12475 183 2S 0.39935 -0.97029 1.32660 -0.66994 -0.06264 184 2PX 0.02294 0.01185 -0.00392 0.01960 0.03251 185 2PY -0.01638 0.04543 -0.17271 0.10875 -0.05315 186 2PZ 0.03389 -0.00530 0.04490 -0.04161 -0.01764 187 3S 0.23528 -1.14997 3.90199 -3.00635 2.35945 188 3PX -0.32278 -0.10411 -0.01858 0.08578 0.19091 189 3PY 0.04290 -0.06865 1.21511 -1.18305 0.93188 190 3PZ 0.01135 -0.23809 -0.44452 0.43129 -0.43748 191 4XX -0.26194 0.61979 -1.24515 0.86191 -0.23419 192 4YY -0.15767 0.72243 -1.32534 0.70422 -0.28702 193 4ZZ -0.17791 0.65211 -1.27108 0.83491 -0.30453 194 4XY 0.02346 0.02683 0.02219 -0.03546 0.03651 195 4XZ -0.04760 0.02193 -0.10488 0.04174 -0.07624 196 4YZ 0.06207 0.06435 -0.01404 0.02631 -0.04144 197 21 H 1S 0.03790 -0.01842 0.09824 -0.04124 -0.01471 198 2S -0.01265 0.25061 -0.05207 -0.10620 0.16267 199 22 C 1S 0.22036 -0.00331 0.09513 -0.10552 0.01726 200 2S -1.05240 0.12945 -0.38633 0.54890 -0.06388 201 2PX 0.08880 -0.02422 0.04787 -0.04793 -0.00646 202 2PY 0.16594 0.03970 0.03878 -0.03774 -0.00345 203 2PZ 0.02866 -0.02475 0.04012 -0.03729 -0.00992 204 3S -2.15978 -0.09911 -2.41635 2.45383 -1.14705 205 3PX -0.45038 -0.08380 -0.82052 0.77563 -0.50477 206 3PY -0.53834 -0.12415 -0.50502 0.63058 -0.23606 207 3PZ -0.19846 -0.04015 -0.41689 0.43764 -0.21444 208 4XX 0.80479 -0.07460 0.38243 -0.45853 0.07023 209 4YY 1.01900 -0.00762 0.39076 -0.47625 0.05955 210 4ZZ 0.81013 -0.07739 0.40026 -0.42018 0.06965 211 4XY -0.02695 0.02229 -0.07788 0.02337 -0.00441 212 4XZ 0.03825 -0.07334 0.08297 -0.09154 0.01046 213 4YZ -0.02179 -0.00940 -0.05779 0.04471 -0.02195 214 23 H 1S -0.08641 0.00535 -0.01182 0.06548 -0.00290 215 2S 0.05421 -0.07565 -0.13255 0.11504 -0.10284 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05373 2 2S -0.07111 0.35844 3 2PX 0.00127 -0.00442 0.38698 4 2PY -0.00319 0.00670 -0.01607 0.42384 5 2PZ 0.00169 -0.00508 0.06434 0.01457 0.32088 6 3S -0.14781 0.25243 -0.00313 0.04409 0.00779 7 3PX 0.00917 -0.01051 0.07612 0.02097 -0.03988 8 3PY -0.05920 0.07947 0.01835 -0.00184 -0.00510 9 3PZ -0.00584 0.00743 -0.03661 -0.01815 0.13034 10 4XX -0.01302 -0.01125 -0.00277 0.01644 -0.00015 11 4YY -0.01526 -0.00378 0.00082 -0.01739 0.00127 12 4ZZ -0.01076 -0.01606 0.00123 0.01160 0.00091 13 4XY 0.00063 -0.00218 0.00792 0.00433 0.01321 14 4XZ -0.00218 0.00484 -0.00080 0.00680 0.00365 15 4YZ -0.00068 0.00179 0.01296 -0.00059 -0.00494 16 2 C 1S 0.01404 -0.03000 0.05867 -0.03089 0.02438 17 2S -0.02949 0.05400 -0.11613 0.05329 -0.04830 18 2PX -0.06049 0.12898 -0.16884 0.13208 -0.14650 19 2PY 0.03300 -0.07314 0.12787 -0.04871 0.04174 20 2PZ -0.02959 0.06262 -0.13894 0.04665 0.01755 21 3S 0.02017 -0.00427 -0.16687 0.10413 -0.07168 22 3PX -0.00422 0.02610 -0.08561 0.07398 -0.08722 23 3PY 0.01517 -0.02429 0.06139 0.02122 0.01670 24 3PZ 0.00477 0.00149 -0.05860 0.03998 0.00871 25 4XX -0.00425 0.00776 0.00028 0.00633 -0.00476 26 4YY 0.00077 -0.00289 0.00300 -0.00968 0.00100 27 4ZZ 0.00087 -0.00308 0.00452 -0.00331 0.00703 28 4XY 0.00442 -0.00863 0.00812 0.00057 0.00601 29 4XZ -0.00270 0.00554 -0.00424 0.00555 0.00240 30 4YZ 0.00217 -0.00421 0.00603 0.00018 -0.00146 31 3 C 1S -0.00311 0.00793 -0.00904 0.00882 -0.00600 32 2S 0.00752 -0.01631 0.02235 -0.02064 0.01086 33 2PX 0.00265 -0.01203 0.01510 -0.00636 -0.00214 34 2PY -0.01395 0.03542 -0.03901 0.03447 -0.00253 35 2PZ 0.00319 -0.00603 0.01390 -0.00539 0.00555 36 3S -0.00677 -0.00664 0.03160 -0.06687 0.04005 37 3PX -0.00225 -0.00416 0.01626 -0.00364 0.00953 38 3PY -0.00274 0.01482 -0.02161 0.04300 -0.00289 39 3PZ -0.00275 0.00237 0.00365 -0.00566 0.00914 40 4XX -0.00030 0.00080 -0.00048 0.00050 -0.00136 41 4YY -0.00032 0.00033 -0.00103 0.00039 -0.00042 42 4ZZ -0.00050 0.00139 -0.00147 0.00020 -0.00053 43 4XY 0.00154 -0.00322 0.00475 -0.00398 0.00434 44 4XZ 0.00019 -0.00052 0.00010 -0.00051 0.00116 45 4YZ 0.00087 -0.00177 0.00460 -0.00115 -0.00075 46 4 C 1S -0.00368 0.00613 0.00054 0.00821 0.00090 47 2S 0.00595 -0.01326 -0.00013 -0.02168 0.00085 48 2PX 0.00046 0.00066 -0.03025 -0.00272 -0.01391 49 2PY -0.00815 0.02082 0.00193 0.02651 0.00114 50 2PZ 0.00070 0.00159 -0.01265 -0.00081 -0.01590 51 3S 0.01822 -0.02606 -0.00727 -0.02797 -0.01938 52 3PX -0.00074 0.00083 -0.01454 0.00025 -0.00463 53 3PY -0.01453 0.01841 0.00928 -0.01347 0.01528 54 3PZ 0.00149 -0.00101 -0.00554 0.00280 -0.00647 55 4XX -0.00032 0.00048 0.00037 -0.00002 0.00061 56 4YY -0.00038 -0.00012 0.00069 -0.00152 -0.00082 57 4ZZ -0.00057 0.00068 -0.00061 -0.00027 0.00055 58 4XY -0.00004 0.00000 0.00213 -0.00008 0.00204 59 4XZ 0.00008 0.00008 -0.00049 0.00013 0.00026 60 4YZ -0.00021 0.00021 0.00185 0.00075 -0.00050 61 5 C 1S -0.00350 0.00903 0.00818 0.01046 0.00588 62 2S 0.00780 -0.01848 -0.02029 -0.02573 -0.01494 63 2PX -0.00484 0.00974 0.01950 0.01337 -0.00170 64 2PY -0.01413 0.03812 0.02486 0.04000 0.02440 65 2PZ -0.00279 0.00837 -0.00283 0.00308 0.01802 66 3S -0.01163 -0.00092 -0.00143 -0.08373 0.00902 67 3PX 0.00431 -0.00134 0.00452 0.01075 -0.00215 68 3PY -0.00062 0.01263 0.00171 0.04327 -0.00068 69 3PZ 0.00152 0.00225 0.00058 0.00308 -0.00216 70 4XX -0.00032 0.00094 0.00047 0.00008 0.00096 71 4YY -0.00042 0.00094 0.00198 0.00221 0.00156 72 4ZZ -0.00028 0.00082 0.00057 0.00005 -0.00017 73 4XY -0.00188 0.00377 0.00527 0.00455 0.00580 74 4XZ -0.00001 0.00016 0.00050 0.00054 0.00029 75 4YZ -0.00124 0.00251 0.00548 0.00372 0.00061 76 6 C 1S 0.01358 -0.02667 -0.04921 -0.03577 -0.03595 77 2S -0.02857 0.04937 0.10077 0.06564 0.07463 78 2PX 0.05026 -0.10502 -0.12575 -0.11589 -0.14984 79 2PY 0.03743 -0.08223 -0.11566 -0.08019 -0.09127 80 2PZ 0.03504 -0.07142 -0.14200 -0.09008 -0.01594 81 3S 0.01930 -0.00676 0.12832 0.11987 0.08176 82 3PX -0.00517 -0.00848 -0.04774 -0.07461 -0.06818 83 3PY 0.01734 -0.02469 -0.07471 0.01914 -0.05570 84 3PZ -0.00112 -0.00731 -0.06309 -0.05235 0.00108 85 4XX -0.00241 0.00403 -0.00552 0.00417 0.00276 86 4YY -0.00002 -0.00159 -0.00046 -0.00947 -0.00035 87 4ZZ -0.00097 0.00094 0.00051 -0.00005 -0.00624 88 4XY -0.00444 0.00855 0.00666 0.00180 0.00728 89 4XZ -0.00314 0.00619 0.00241 0.00663 -0.00065 90 4YZ -0.00319 0.00604 0.00715 0.00092 0.00117 91 7 H 1S 0.01027 -0.02362 0.04041 -0.01062 0.01221 92 2S 0.01756 -0.03481 0.07112 0.00912 0.03022 93 8 H 1S -0.00516 0.01272 -0.02455 0.00996 -0.00089 94 2S -0.00777 0.01683 -0.03808 0.01473 -0.00651 95 9 H 1S -0.00869 0.01954 0.02611 0.02262 0.01942 96 2S -0.01123 0.02242 0.04359 0.03272 0.03320 97 10 H 1S 0.01100 -0.02418 -0.03986 -0.01521 -0.02699 98 2S 0.01977 -0.03509 -0.07944 0.00990 -0.05007 99 11 O 1S -0.00032 0.00072 -0.00010 -0.00052 0.00052 100 2S -0.00063 0.00022 0.00117 -0.00254 -0.00086 101 2PX 0.00030 -0.00130 0.00040 -0.00250 0.01139 102 2PY 0.00200 -0.00709 -0.00094 -0.00816 -0.00084 103 2PZ -0.00058 0.00079 0.00647 0.00387 -0.00853 104 3S 0.00889 -0.01211 -0.00408 0.01668 -0.00677 105 3PX -0.00013 -0.00043 0.00433 -0.00233 0.01078 106 3PY -0.00071 -0.00146 0.00020 -0.00952 -0.00017 107 3PZ -0.00034 0.00011 0.00629 0.00298 -0.00517 108 4XX -0.00067 0.00065 0.00038 -0.00127 0.00013 109 4YY -0.00041 0.00061 0.00008 -0.00041 0.00037 110 4ZZ -0.00057 0.00046 0.00025 -0.00143 -0.00008 111 4XY -0.00001 0.00006 0.00064 0.00038 -0.00023 112 4XZ -0.00011 0.00023 -0.00006 0.00012 0.00025 113 4YZ 0.00003 -0.00019 -0.00004 -0.00035 0.00090 114 12 O 1S 0.01187 -0.01322 -0.00604 0.04755 0.00505 115 2S -0.02039 0.02305 0.01364 -0.10931 -0.01385 116 2PX 0.01461 -0.02908 0.12905 0.08275 -0.09653 117 2PY -0.10039 0.21708 0.08018 -0.37491 -0.08232 118 2PZ -0.01182 0.02498 -0.09933 -0.07875 0.24469 119 3S -0.01276 -0.03507 0.00207 -0.02394 0.00782 120 3PX 0.00793 -0.01433 0.06583 0.04474 -0.07067 121 3PY -0.05682 0.11144 0.04319 -0.19639 -0.04558 122 3PZ -0.00690 0.01349 -0.07207 -0.04511 0.14538 123 4XX 0.00397 -0.00479 -0.00428 0.00428 0.00051 124 4YY -0.00882 0.01916 0.00720 -0.02072 -0.00734 125 4ZZ 0.00405 -0.00481 -0.00124 0.00390 0.00339 126 4XY 0.00203 -0.00391 0.01471 0.00651 -0.00233 127 4XZ 0.00022 -0.00051 0.00195 0.00184 -0.00286 128 4YZ -0.00161 0.00288 -0.00234 -0.00571 0.01866 129 13 C 1S -0.00024 0.00086 -0.00178 0.00013 0.00389 130 2S 0.00048 -0.00071 0.00456 0.00023 -0.01060 131 2PX 0.00252 -0.00844 0.00762 -0.00555 -0.01009 132 2PY -0.00263 0.00499 -0.01092 0.00544 0.00041 133 2PZ 0.00022 -0.00155 -0.00614 -0.00362 0.00911 134 3S -0.00010 0.00090 -0.00306 0.01147 -0.00773 135 3PX 0.00196 -0.00602 0.01251 -0.00595 -0.01095 136 3PY -0.00313 0.00593 -0.01253 0.00016 -0.00513 137 3PZ -0.00178 0.00103 0.00424 -0.00003 -0.00551 138 4XX -0.00009 0.00016 -0.00058 0.00008 0.00018 139 4YY 0.00005 -0.00018 0.00073 0.00024 -0.00042 140 4ZZ -0.00003 0.00027 -0.00057 0.00026 0.00031 141 4XY 0.00002 0.00039 -0.00014 0.00044 -0.00158 142 4XZ 0.00021 -0.00033 0.00061 -0.00007 -0.00140 143 4YZ 0.00033 -0.00068 0.00062 -0.00054 0.00123 144 14 H 1S 0.00104 -0.00426 0.00306 -0.00321 -0.00514 145 2S 0.00234 -0.00449 -0.00474 -0.00381 0.00550 146 15 H 1S -0.00082 0.00258 -0.00621 0.00070 0.00863 147 2S 0.00120 -0.00108 -0.00440 -0.00415 0.01620 148 16 C 1S 0.00104 -0.00224 0.00077 -0.00245 0.00475 149 2S -0.00235 0.00588 -0.00603 0.00751 -0.00988 150 2PX -0.00382 0.01204 -0.00720 0.01168 -0.01732 151 2PY 0.00205 -0.00680 0.00276 -0.00688 0.01093 152 2PZ 0.00252 -0.00833 0.01002 -0.00731 0.00896 153 3S -0.00166 0.00372 0.01090 0.00473 -0.01523 154 3PX -0.00392 0.01049 -0.00573 0.01433 -0.01967 155 3PY -0.00038 0.00064 -0.01035 0.00633 0.00622 156 3PZ 0.00258 -0.00708 0.01161 -0.00547 0.00871 157 4XX 0.00049 -0.00058 0.00020 -0.00033 0.00134 158 4YY 0.00034 -0.00062 0.00052 -0.00015 0.00010 159 4ZZ -0.00023 0.00083 -0.00142 0.00122 -0.00086 160 4XY -0.00032 0.00064 -0.00084 0.00056 -0.00015 161 4XZ -0.00008 -0.00013 -0.00002 -0.00001 -0.00105 162 4YZ 0.00032 -0.00069 0.00055 -0.00062 0.00058 163 17 H 1S 0.00116 -0.00415 0.00344 -0.00375 0.00304 164 2S 0.00292 -0.00808 0.00811 -0.01015 0.00249 165 18 C 1S 0.00006 0.00049 -0.00001 -0.00028 0.00035 166 2S 0.00003 -0.00164 -0.00018 -0.00125 0.00001 167 2PX -0.00358 0.00689 -0.00604 0.00976 -0.02066 168 2PY 0.00209 -0.00265 0.00322 -0.00422 0.00786 169 2PZ 0.00476 -0.01064 0.00458 -0.01363 0.02990 170 3S -0.00434 0.00589 -0.00619 0.01152 -0.01168 171 3PX -0.00480 0.00939 -0.00886 0.01501 -0.02256 172 3PY 0.00337 -0.00645 0.00792 -0.00889 0.01214 173 3PZ 0.00226 -0.00552 0.00540 -0.00613 0.01593 174 4XX -0.00009 0.00038 -0.00036 0.00033 -0.00040 175 4YY -0.00001 -0.00004 -0.00007 -0.00008 -0.00018 176 4ZZ -0.00003 -0.00002 -0.00001 -0.00033 0.00035 177 4XY 0.00006 -0.00018 -0.00039 -0.00019 0.00045 178 4XZ -0.00008 0.00016 -0.00004 0.00031 -0.00040 179 4YZ 0.00015 -0.00056 0.00089 -0.00037 0.00017 180 19 H 1S -0.00023 0.00127 0.00059 0.00096 -0.00200 181 2S -0.00179 0.00513 -0.00355 0.00575 -0.00708 182 20 C 1S -0.00149 0.00298 -0.00513 0.00162 0.00082 183 2S 0.00369 -0.00688 0.01303 -0.00147 -0.00110 184 2PX 0.00636 -0.01862 0.01117 -0.01646 0.03161 185 2PY -0.00020 0.00296 -0.00523 -0.00190 0.00669 186 2PZ -0.00149 0.00451 0.00641 0.00687 -0.02717 187 3S -0.00280 0.00001 0.02363 -0.01133 -0.02937 188 3PX 0.00624 -0.01107 -0.00446 -0.01404 0.03101 189 3PY -0.00447 0.00411 -0.00254 -0.00421 -0.00460 190 3PZ -0.00124 0.00652 -0.00548 0.00219 -0.01736 191 4XX -0.00093 0.00143 -0.00360 0.00050 0.00191 192 4YY -0.00001 -0.00023 0.00169 0.00029 -0.00151 193 4ZZ 0.00024 -0.00101 0.00174 -0.00060 0.00119 194 4XY 0.00031 -0.00072 0.00093 -0.00070 0.00007 195 4XZ -0.00027 0.00046 0.00128 0.00088 -0.00241 196 4YZ -0.00011 0.00046 -0.00083 0.00018 0.00007 197 21 H 1S 0.00107 -0.00422 0.01257 0.00048 -0.01014 198 2S -0.00022 -0.00368 0.00311 0.00283 0.00242 199 22 C 1S 0.00052 -0.00249 0.00252 -0.00167 0.00146 200 2S -0.00335 0.00655 -0.00747 0.00457 -0.00692 201 2PX -0.00239 0.00476 0.00365 0.00683 -0.01292 202 2PY 0.00029 -0.00321 0.00119 -0.00141 0.00152 203 2PZ -0.00073 0.00534 -0.01342 0.00058 0.00483 204 3S 0.00738 -0.00592 -0.01081 -0.00556 0.02292 205 3PX 0.00345 -0.00332 0.00425 0.00185 0.00271 206 3PY 0.00361 -0.00702 0.00864 -0.00410 0.00744 207 3PZ 0.00194 0.00064 -0.01556 -0.00219 0.01435 208 4XX 0.00030 -0.00061 0.00056 -0.00070 0.00111 209 4YY -0.00025 0.00012 -0.00028 -0.00004 -0.00021 210 4ZZ -0.00042 0.00072 -0.00053 0.00042 -0.00110 211 4XY -0.00018 0.00035 -0.00027 0.00036 -0.00090 212 4XZ -0.00004 0.00054 -0.00087 0.00051 -0.00063 213 4YZ 0.00020 -0.00050 0.00033 -0.00070 0.00176 214 23 H 1S 0.00034 -0.00043 -0.00069 -0.00115 0.00197 215 2S 0.00249 -0.00401 0.00380 -0.00328 0.00777 6 7 8 9 10 6 3S 0.22037 7 3PX -0.00934 0.03765 8 3PY 0.05912 -0.00045 0.03533 9 3PZ 0.00748 -0.02652 -0.00198 0.07052 10 4XX -0.00584 0.00226 -0.00500 -0.00060 0.00225 11 4YY -0.00655 -0.00225 0.00270 0.00158 -0.00131 12 4ZZ -0.00847 0.00103 -0.00447 -0.00150 0.00094 13 4XY 0.00154 -0.00506 -0.00011 0.00195 -0.00044 14 4XZ 0.00368 -0.00074 0.00009 0.00141 0.00012 15 4YZ 0.00047 0.00156 0.00087 -0.00673 -0.00035 16 2 C 1S 0.01294 -0.00941 0.01373 -0.00434 -0.00439 17 2S 0.00579 -0.00183 -0.00282 0.00364 0.00664 18 2PX 0.11383 -0.00370 0.04508 -0.02891 -0.00515 19 2PY -0.05861 0.01279 0.02561 0.00005 -0.00922 20 2PZ 0.05193 -0.02331 0.01417 0.02616 0.00619 21 3S -0.05296 0.01820 -0.03560 0.00530 0.01746 22 3PX 0.02487 0.00439 0.01122 -0.01905 -0.00215 23 3PY -0.01616 0.00897 0.00826 -0.00541 -0.00205 24 3PZ -0.00312 -0.00313 -0.00744 0.00806 0.00729 25 4XX 0.00731 0.00082 0.00235 -0.00267 -0.00004 26 4YY -0.00277 -0.00060 0.00075 0.00050 -0.00065 27 4ZZ -0.00250 -0.00015 -0.00239 0.00233 0.00016 28 4XY -0.00615 0.00158 -0.00118 0.00142 0.00022 29 4XZ 0.00361 -0.00117 0.00054 0.00185 0.00001 30 4YZ -0.00469 0.00218 -0.00173 -0.00167 0.00024 31 3 C 1S -0.00117 -0.00077 -0.00836 -0.00403 0.00045 32 2S -0.01386 0.00634 0.00581 0.00693 -0.00120 33 2PX -0.00507 0.01782 0.02404 0.00993 -0.00349 34 2PY 0.05403 -0.00373 -0.01646 0.00218 0.00542 35 2PZ -0.02566 0.01485 -0.00408 0.00230 0.00172 36 3S 0.00342 0.00721 0.01548 0.02652 -0.00402 37 3PX 0.00718 0.01116 0.01705 0.01105 -0.00223 38 3PY 0.01773 0.00610 -0.01039 0.00199 0.00562 39 3PZ -0.00816 0.00636 -0.00259 0.00418 0.00101 40 4XX 0.00084 0.00032 0.00013 -0.00054 -0.00003 41 4YY -0.00117 -0.00007 0.00022 0.00005 0.00007 42 4ZZ 0.00221 -0.00080 -0.00108 -0.00028 0.00009 43 4XY -0.00254 0.00032 -0.00124 0.00093 0.00019 44 4XZ -0.00059 -0.00007 0.00005 0.00059 0.00002 45 4YZ -0.00223 0.00120 -0.00018 -0.00079 -0.00025 46 4 C 1S 0.01561 -0.00019 0.01351 0.00178 -0.00042 47 2S -0.02257 0.00016 -0.01681 -0.00092 0.00065 48 2PX -0.00941 -0.01162 -0.01176 -0.00583 0.00062 49 2PY 0.03458 -0.00143 -0.00812 -0.00364 -0.00009 50 2PZ -0.02105 -0.00179 -0.01493 -0.00669 0.00038 51 3S -0.03739 0.00232 -0.02114 -0.00857 0.00165 52 3PX 0.00128 0.00374 0.00008 0.00401 0.00070 53 3PY 0.02180 0.00049 0.00143 0.00707 -0.00016 54 3PZ -0.00893 0.00390 -0.00518 0.00106 0.00058 55 4XX 0.00090 0.00060 -0.00007 0.00076 0.00034 56 4YY -0.00071 -0.00035 0.00108 -0.00040 -0.00030 57 4ZZ 0.00105 -0.00024 0.00052 0.00014 -0.00016 58 4XY 0.00118 0.00335 0.00079 0.00217 -0.00020 59 4XZ 0.00047 -0.00011 -0.00011 0.00017 -0.00002 60 4YZ 0.00099 0.00193 0.00095 0.00119 0.00009 61 5 C 1S 0.00292 0.00288 -0.00636 -0.00038 0.00047 62 2S -0.01678 -0.00887 0.00775 -0.00226 -0.00096 63 2PX 0.04836 0.02065 0.01124 0.01265 0.00351 64 2PY 0.04906 0.01331 -0.02367 0.00452 0.00253 65 2PZ 0.02528 0.01346 0.00501 0.00858 -0.00566 66 3S -0.00505 -0.01413 0.00888 0.00724 -0.00229 67 3PX 0.01278 0.00847 0.00285 0.00685 0.00251 68 3PY 0.01701 -0.00116 -0.00987 -0.00780 0.00096 69 3PZ 0.00605 0.01018 0.00207 -0.00284 -0.00368 70 4XX 0.00112 0.00071 -0.00078 0.00051 0.00003 71 4YY 0.00046 0.00003 0.00050 0.00016 0.00007 72 4ZZ 0.00119 0.00034 -0.00039 -0.00013 0.00004 73 4XY 0.00551 0.00059 0.00248 0.00157 -0.00039 74 4XZ 0.00075 0.00046 0.00009 0.00024 0.00003 75 4YZ 0.00359 0.00110 0.00167 -0.00028 0.00010 76 6 C 1S 0.00197 0.00480 -0.00247 0.00131 -0.00214 77 2S 0.02048 -0.00183 0.01565 0.00410 0.00253 78 2PX -0.09833 0.00567 -0.04483 -0.03017 0.00895 79 2PY -0.06876 -0.01824 0.01857 -0.01142 -0.00438 80 2PZ -0.06943 -0.01920 -0.03342 0.01619 -0.00250 81 3S -0.01538 -0.00676 -0.00904 -0.01420 0.00374 82 3PX -0.01309 0.00272 -0.00641 -0.00998 0.00265 83 3PY -0.01411 -0.00619 0.00127 -0.01164 -0.00001 84 3PZ -0.01121 -0.01004 -0.00687 0.01103 -0.00384 85 4XX 0.00302 -0.00115 -0.00079 0.00186 0.00020 86 4YY -0.00218 -0.00043 0.00053 0.00083 -0.00033 87 4ZZ 0.00125 0.00143 -0.00010 -0.00267 -0.00006 88 4XY 0.00883 0.00036 0.00326 0.00294 -0.00035 89 4XZ 0.00414 0.00083 0.00085 -0.00113 0.00022 90 4YZ 0.00549 0.00199 0.00233 -0.00058 -0.00053 91 7 H 1S -0.03667 0.01020 -0.02649 0.00058 0.00343 92 2S -0.03322 0.00942 -0.02020 -0.00237 0.00124 93 8 H 1S 0.02618 -0.01129 -0.00375 0.00124 0.00120 94 2S 0.02441 -0.01410 -0.00402 -0.00193 0.00136 95 9 H 1S 0.04631 0.01482 0.00691 0.01023 -0.00012 96 2S 0.04572 0.01693 0.01006 0.01292 -0.00041 97 10 H 1S -0.03857 -0.00122 -0.03074 -0.00834 0.00607 98 2S -0.04303 0.00000 -0.02977 -0.00980 0.00619 99 11 O 1S -0.00236 -0.00001 -0.00102 -0.00007 0.00015 100 2S 0.00511 -0.00003 -0.00228 -0.00056 -0.00037 101 2PX 0.00666 0.03443 0.00557 0.02450 -0.00093 102 2PY -0.01170 0.00149 0.01405 0.00460 0.00075 103 2PZ -0.00223 0.01944 0.00012 0.01406 0.00126 104 3S -0.00872 -0.00093 0.00738 -0.00239 -0.00081 105 3PX 0.00567 0.02489 0.00391 0.01770 -0.00073 106 3PY -0.00336 0.00105 0.00515 0.00273 0.00072 107 3PZ 0.00008 0.01360 0.00222 0.01012 0.00083 108 4XX 0.00057 -0.00004 0.00005 0.00007 0.00003 109 4YY 0.00086 -0.00006 -0.00142 -0.00015 0.00001 110 4ZZ 0.00029 0.00023 0.00009 0.00018 -0.00002 111 4XY 0.00003 -0.00105 -0.00002 -0.00087 0.00003 112 4XZ 0.00036 0.00007 -0.00003 0.00011 0.00001 113 4YZ 0.00052 -0.00075 0.00052 -0.00028 -0.00007 114 12 O 1S 0.03036 0.00028 -0.00254 0.00033 0.00573 115 2S -0.07849 -0.00453 0.02966 0.00020 -0.01261 116 2PX -0.04252 0.11745 -0.00764 -0.04113 0.01495 117 2PY 0.15215 0.00763 0.05330 -0.01884 -0.01836 118 2PZ 0.02051 -0.04292 0.00260 0.16137 -0.00138 119 3S -0.13365 -0.00676 0.03248 0.00566 -0.01094 120 3PX -0.02653 0.07611 -0.00596 -0.02530 0.01006 121 3PY 0.08085 0.00532 0.02995 -0.01087 -0.00950 122 3PZ 0.01162 -0.02604 0.00228 0.10127 -0.00063 123 4XX -0.00130 -0.00100 -0.00258 0.00020 0.00051 124 4YY 0.01470 0.00157 0.00378 -0.00261 -0.00103 125 4ZZ -0.00184 -0.00009 -0.00215 0.00152 0.00043 126 4XY -0.00347 0.00683 -0.00051 -0.00294 0.00074 127 4XZ -0.00003 0.00127 -0.00040 -0.00180 0.00018 128 4YZ 0.00241 -0.00314 0.00041 0.01033 -0.00022 129 13 C 1S -0.00331 0.00112 0.00068 0.00221 0.00029 130 2S 0.00332 0.00129 -0.00187 -0.00491 -0.00091 131 2PX 0.00205 0.00036 -0.00520 -0.00372 -0.00026 132 2PY 0.02250 -0.00911 0.01722 0.00120 0.00084 133 2PZ -0.00405 -0.00020 0.00934 0.00776 0.00146 134 3S 0.00462 -0.00185 -0.00345 -0.00200 -0.00037 135 3PX 0.00030 0.00380 -0.00165 -0.00605 0.00012 136 3PY 0.01395 -0.00596 0.00896 -0.00126 0.00048 137 3PZ 0.00417 0.00071 0.00895 -0.00239 0.00040 138 4XX -0.00007 -0.00006 0.00045 0.00056 -0.00001 139 4YY 0.00003 0.00026 -0.00020 -0.00030 -0.00013 140 4ZZ 0.00023 -0.00015 0.00010 -0.00013 0.00019 141 4XY 0.00002 0.00000 -0.00016 -0.00071 -0.00022 142 4XZ 0.00020 0.00012 -0.00015 -0.00036 -0.00023 143 4YZ -0.00134 0.00033 -0.00074 0.00022 0.00017 144 14 H 1S 0.00087 -0.00009 -0.00048 -0.00037 -0.00068 145 2S -0.00370 -0.00185 -0.00234 0.00482 -0.00134 146 15 H 1S -0.00112 -0.00068 0.00548 0.00411 0.00153 147 2S -0.00790 0.00064 -0.00023 0.00606 0.00309 148 16 C 1S -0.00416 -0.00053 -0.00282 0.00099 0.00048 149 2S 0.00853 0.00026 0.00368 -0.00170 -0.00065 150 2PX 0.01743 -0.00732 -0.00610 -0.01396 0.00032 151 2PY -0.00976 0.00158 0.00600 0.00699 0.00010 152 2PZ 0.00555 -0.00386 0.01059 0.00404 -0.00085 153 3S 0.01078 0.00632 0.00469 -0.00517 -0.00154 154 3PX 0.01304 -0.00359 -0.00100 -0.01025 -0.00068 155 3PY -0.00203 -0.00052 0.00048 0.00588 0.00000 156 3PZ 0.00101 0.00064 0.00605 0.00355 -0.00065 157 4XX -0.00197 0.00073 -0.00116 0.00106 0.00024 158 4YY -0.00028 -0.00026 0.00033 -0.00029 -0.00010 159 4ZZ 0.00166 -0.00069 0.00034 -0.00057 -0.00003 160 4XY 0.00082 -0.00018 0.00028 0.00021 -0.00002 161 4XZ 0.00050 0.00008 0.00086 -0.00031 -0.00023 162 4YZ -0.00077 -0.00007 0.00028 0.00005 -0.00001 163 17 H 1S -0.00178 -0.00055 0.00689 0.00208 -0.00068 164 2S -0.00635 -0.00395 0.00637 -0.00171 -0.00046 165 18 C 1S -0.00278 0.00158 -0.00104 -0.00077 0.00004 166 2S 0.00084 -0.00068 0.00197 0.00280 -0.00014 167 2PX 0.01598 0.00100 0.01393 -0.00950 -0.00316 168 2PY -0.01888 0.01070 -0.00410 0.00594 0.00073 169 2PZ -0.03093 0.00689 -0.01558 0.02250 0.00383 170 3S 0.00967 -0.00013 0.00445 -0.00043 -0.00046 171 3PX 0.01787 -0.00100 0.01208 -0.01013 -0.00290 172 3PY -0.01507 0.00576 -0.00407 0.00646 0.00090 173 3PZ -0.01898 0.00479 -0.01128 0.01127 0.00317 174 4XX -0.00009 0.00016 -0.00048 -0.00029 0.00004 175 4YY 0.00043 -0.00034 0.00049 -0.00021 -0.00004 176 4ZZ -0.00031 0.00008 0.00002 0.00027 -0.00003 177 4XY -0.00122 0.00048 -0.00086 0.00087 0.00009 178 4XZ 0.00029 0.00018 0.00042 -0.00002 -0.00008 179 4YZ 0.00029 0.00021 0.00058 -0.00013 -0.00005 180 19 H 1S 0.00129 -0.00042 0.00101 -0.00261 -0.00019 181 2S 0.00558 -0.00197 0.00227 -0.00544 -0.00046 182 20 C 1S 0.00439 -0.00079 0.00263 0.00348 -0.00101 183 2S -0.00974 0.00801 -0.01066 -0.00660 0.00113 184 2PX -0.01535 0.00478 -0.02159 0.00895 0.00674 185 2PY -0.00755 -0.00490 -0.00384 -0.00056 -0.00016 186 2PZ -0.00586 0.00838 -0.01079 -0.00419 -0.00593 187 3S 0.00185 0.01298 -0.00410 -0.02221 0.00171 188 3PX -0.00818 -0.00229 -0.01017 0.01278 0.00433 189 3PY 0.00267 -0.00450 0.00317 -0.00404 -0.00109 190 3PZ 0.00024 0.00349 -0.00240 -0.00110 -0.00382 191 4XX 0.00020 -0.00093 0.00008 0.00175 0.00021 192 4YY 0.00074 0.00046 -0.00012 -0.00081 -0.00021 193 4ZZ -0.00050 0.00004 0.00032 -0.00003 0.00009 194 4XY -0.00081 0.00039 -0.00040 -0.00016 0.00003 195 4XZ 0.00149 0.00022 0.00125 -0.00134 -0.00038 196 4YZ -0.00044 0.00010 -0.00052 0.00035 -0.00001 197 21 H 1S 0.00158 0.00699 -0.00368 -0.00443 -0.00071 198 2S 0.00472 -0.00464 0.00213 0.00152 -0.00250 199 22 C 1S 0.00372 -0.00111 0.00074 -0.00121 0.00031 200 2S 0.00930 -0.00529 0.00736 -0.00255 -0.00097 201 2PX 0.02502 -0.00665 0.02438 -0.01612 -0.00193 202 2PY 0.00781 -0.00787 -0.00171 0.00044 0.00050 203 2PZ -0.01786 -0.00018 -0.00898 0.01026 0.00079 204 3S -0.00937 -0.00450 -0.00041 0.01454 0.00050 205 3PX 0.00885 -0.00196 0.01122 -0.00332 -0.00103 206 3PY -0.00597 0.00018 -0.00467 0.00184 0.00073 207 3PZ -0.01626 -0.00169 -0.01109 0.01388 0.00143 208 4XX -0.00076 0.00026 -0.00045 -0.00004 0.00026 209 4YY 0.00032 0.00004 -0.00008 0.00032 -0.00002 210 4ZZ 0.00017 0.00012 0.00004 -0.00023 -0.00025 211 4XY 0.00045 0.00006 0.00023 -0.00031 -0.00020 212 4XZ -0.00001 0.00011 -0.00001 -0.00005 -0.00012 213 4YZ -0.00166 0.00045 -0.00106 0.00110 0.00024 214 23 H 1S -0.00625 0.00428 -0.00468 0.00313 0.00004 215 2S -0.01067 0.00560 -0.00740 0.00488 0.00039 11 12 13 14 15 11 4YY 0.00229 12 4ZZ -0.00060 0.00169 13 4XY 0.00013 0.00057 0.00408 14 4XZ -0.00044 0.00029 0.00045 0.00067 15 4YZ -0.00004 0.00026 0.00127 -0.00030 0.00287 16 2 C 1S 0.00137 0.00017 0.00628 -0.00268 0.00370 17 2S -0.00332 -0.00172 -0.01168 0.00464 -0.00710 18 2PX -0.00218 -0.00251 -0.01198 0.00343 -0.01322 19 2PY 0.01299 -0.00064 0.00302 -0.00430 0.00224 20 2PZ -0.00307 -0.00872 -0.01028 -0.00768 0.00321 21 3S -0.00874 -0.00054 -0.02862 0.00294 -0.01542 22 3PX -0.00056 0.00122 -0.00694 0.00239 -0.00930 23 3PY 0.00302 0.00092 -0.00107 -0.00058 -0.00156 24 3PZ -0.00374 -0.00286 -0.00656 -0.00465 0.00438 25 4XX -0.00035 -0.00022 -0.00004 -0.00003 0.00027 26 4YY 0.00081 -0.00020 0.00029 -0.00026 0.00017 27 4ZZ -0.00014 0.00029 0.00053 0.00016 0.00015 28 4XY 0.00006 0.00043 0.00040 0.00004 -0.00001 29 4XZ -0.00024 0.00007 0.00011 0.00049 -0.00041 30 4YZ -0.00012 0.00041 0.00016 0.00025 0.00013 31 3 C 1S -0.00176 0.00042 0.00025 0.00053 -0.00049 32 2S 0.00351 -0.00085 -0.00065 -0.00113 0.00051 33 2PX 0.00192 0.00020 -0.00045 0.00074 -0.00308 34 2PY -0.00981 0.00154 0.00267 0.00121 0.00183 35 2PZ -0.00004 -0.00081 -0.00018 -0.00025 0.00140 36 3S 0.00478 -0.00211 0.00669 -0.00263 0.00722 37 3PX 0.00106 -0.00004 0.00004 0.00049 -0.00261 38 3PY -0.00566 0.00017 -0.00462 0.00037 -0.00203 39 3PZ -0.00070 -0.00018 -0.00046 -0.00012 0.00209 40 4XX -0.00017 0.00004 0.00008 0.00011 -0.00021 41 4YY 0.00019 -0.00011 -0.00026 0.00004 -0.00010 42 4ZZ -0.00027 0.00009 0.00001 0.00003 0.00007 43 4XY -0.00002 0.00006 0.00038 -0.00010 0.00046 44 4XZ -0.00006 0.00001 -0.00002 -0.00004 0.00011 45 4YZ 0.00015 0.00025 0.00034 0.00030 -0.00020 46 4 C 1S -0.00039 -0.00053 0.00010 0.00007 0.00021 47 2S -0.00012 0.00057 -0.00017 0.00005 -0.00018 48 2PX 0.00032 -0.00067 -0.00193 -0.00046 -0.00184 49 2PY 0.00161 0.00019 -0.00014 -0.00015 0.00075 50 2PZ -0.00097 0.00082 -0.00220 0.00007 0.00063 51 3S -0.00122 0.00131 -0.00098 0.00081 -0.00158 52 3PX -0.00024 -0.00053 -0.00308 -0.00017 -0.00222 53 3PY -0.00104 -0.00062 -0.00001 -0.00021 0.00145 54 3PZ -0.00031 0.00010 -0.00188 0.00008 -0.00114 55 4XX -0.00031 -0.00017 0.00023 -0.00002 -0.00010 56 4YY 0.00060 -0.00019 -0.00005 -0.00011 -0.00001 57 4ZZ -0.00021 0.00022 -0.00022 0.00006 0.00024 58 4XY 0.00001 0.00022 -0.00015 0.00006 0.00028 59 4XZ -0.00013 0.00009 -0.00007 0.00001 0.00007 60 4YZ 0.00006 -0.00027 0.00032 -0.00003 -0.00047 61 5 C 1S -0.00167 0.00068 0.00015 0.00056 -0.00015 62 2S 0.00361 -0.00134 -0.00039 -0.00126 0.00028 63 2PX -0.00027 -0.00423 0.00339 -0.00087 -0.00578 64 2PY -0.00899 0.00235 -0.00114 0.00156 -0.00118 65 2PZ -0.00130 0.00713 -0.00688 0.00182 0.00727 66 3S 0.00391 -0.00406 -0.00804 -0.00263 -0.00392 67 3PX 0.00063 -0.00281 0.00234 -0.00048 -0.00452 68 3PY -0.00318 0.00221 0.00535 0.00103 0.00397 69 3PZ -0.00057 0.00475 -0.00580 0.00097 0.00510 70 4XX -0.00029 0.00010 -0.00014 0.00003 0.00002 71 4YY 0.00008 0.00001 0.00026 0.00012 0.00019 72 4ZZ -0.00016 -0.00001 0.00000 0.00001 -0.00011 73 4XY -0.00003 0.00014 0.00040 0.00008 0.00048 74 4XZ -0.00010 0.00000 0.00000 0.00001 -0.00009 75 4YZ -0.00003 -0.00030 0.00056 -0.00006 -0.00007 76 6 C 1S 0.00042 -0.00127 -0.00687 -0.00358 -0.00425 77 2S -0.00161 0.00131 0.01354 0.00645 0.00823 78 2PX 0.00067 -0.00261 -0.01068 -0.00232 -0.01191 79 2PY 0.01204 -0.00370 -0.00762 -0.00659 -0.00397 80 2PZ 0.00071 0.00765 -0.01312 0.00144 0.00028 81 3S -0.00331 0.00782 0.02895 0.00691 0.01915 82 3PX 0.00104 -0.00477 -0.00547 -0.00160 -0.00698 83 3PY 0.00164 0.00039 -0.00024 -0.00164 -0.00002 84 3PZ 0.00050 0.00366 -0.00719 0.00112 0.00179 85 4XX -0.00041 0.00006 -0.00011 0.00023 -0.00021 86 4YY 0.00056 -0.00032 -0.00034 -0.00023 -0.00019 87 4ZZ -0.00012 -0.00003 -0.00034 -0.00013 -0.00003 88 4XY 0.00010 -0.00056 0.00056 -0.00004 -0.00013 89 4XZ -0.00042 0.00000 0.00018 0.00037 0.00013 90 4YZ -0.00005 0.00004 -0.00029 -0.00001 0.00066 91 7 H 1S -0.00302 0.00498 0.00345 0.00631 -0.00183 92 2S -0.00194 0.00593 0.00849 0.00472 0.00254 93 8 H 1S -0.00203 0.00006 -0.00051 -0.00058 0.00075 94 2S -0.00270 0.00021 -0.00229 -0.00040 0.00046 95 9 H 1S -0.00212 0.00044 0.00093 0.00036 0.00021 96 2S -0.00250 0.00084 0.00317 0.00086 0.00118 97 10 H 1S -0.00414 0.00286 -0.00144 0.00389 -0.00125 98 2S -0.00381 0.00249 -0.00727 0.00207 -0.00530 99 11 O 1S -0.00036 0.00008 0.00001 -0.00003 -0.00001 100 2S 0.00119 -0.00005 -0.00018 -0.00007 0.00022 101 2PX -0.00076 0.00191 -0.00103 0.00043 0.00286 102 2PY -0.00271 -0.00066 0.00074 0.00026 -0.00081 103 2PZ 0.00105 -0.00259 0.00291 -0.00070 -0.00372 104 3S 0.00206 0.00007 0.00038 -0.00001 -0.00083 105 3PX -0.00060 0.00151 -0.00047 0.00035 0.00252 106 3PY -0.00189 -0.00045 0.00033 0.00015 -0.00033 107 3PZ 0.00086 -0.00200 0.00247 -0.00053 -0.00279 108 4XX -0.00009 -0.00006 0.00000 -0.00001 0.00003 109 4YY 0.00007 0.00006 -0.00005 0.00000 0.00007 110 4ZZ -0.00005 -0.00003 -0.00005 -0.00001 0.00006 111 4XY 0.00003 -0.00006 0.00008 -0.00001 -0.00008 112 4XZ -0.00006 0.00003 -0.00002 0.00001 0.00004 113 4YZ -0.00002 0.00008 -0.00007 0.00003 0.00014 114 12 O 1S -0.01287 0.00458 0.00290 0.00157 -0.00192 115 2S 0.02380 -0.01024 -0.00591 -0.00346 0.00385 116 2PX -0.00952 -0.00052 -0.04564 -0.00424 -0.01118 117 2PY 0.00548 -0.01776 -0.00963 -0.00463 0.00468 118 2PZ 0.00553 -0.00767 -0.01168 0.00461 -0.03714 119 3S 0.02803 -0.00768 -0.00484 -0.00356 0.00317 120 3PX -0.00641 -0.00099 -0.03282 -0.00308 -0.00847 121 3PY 0.00252 -0.00918 -0.00577 -0.00276 0.00246 122 3PZ 0.00366 -0.00502 -0.00888 0.00314 -0.02603 123 4XX -0.00057 0.00048 0.00050 0.00010 -0.00004 124 4YY -0.00016 -0.00115 -0.00065 -0.00017 0.00045 125 4ZZ -0.00042 0.00043 0.00006 0.00013 -0.00041 126 4XY -0.00046 0.00022 -0.00156 -0.00018 -0.00009 127 4XZ -0.00027 0.00016 -0.00013 0.00001 0.00019 128 4YZ 0.00033 -0.00044 -0.00011 0.00028 -0.00166 129 13 C 1S -0.00021 -0.00013 -0.00025 -0.00005 0.00040 130 2S 0.00032 0.00059 0.00058 0.00033 -0.00114 131 2PX 0.00041 0.00003 0.00020 -0.00092 -0.00062 132 2PY 0.00004 -0.00084 -0.00068 0.00024 -0.00051 133 2PZ -0.00067 -0.00140 -0.00081 -0.00088 0.00117 134 3S -0.00038 0.00070 0.00235 0.00092 -0.00217 135 3PX 0.00039 -0.00043 -0.00037 -0.00099 -0.00009 136 3PY -0.00002 -0.00083 -0.00141 -0.00019 -0.00055 137 3PZ 0.00037 -0.00134 0.00038 -0.00027 -0.00111 138 4XX 0.00000 -0.00003 -0.00004 0.00000 -0.00004 139 4YY 0.00005 0.00009 0.00006 0.00006 -0.00009 140 4ZZ -0.00009 -0.00008 -0.00007 -0.00005 0.00012 141 4XY 0.00010 0.00013 0.00008 0.00016 -0.00024 142 4XZ 0.00008 0.00013 0.00013 0.00008 -0.00023 143 4YZ -0.00007 -0.00006 -0.00006 -0.00015 0.00023 144 14 H 1S 0.00030 0.00027 0.00017 -0.00033 -0.00038 145 2S -0.00013 0.00166 -0.00067 0.00022 0.00127 146 15 H 1S -0.00080 -0.00090 -0.00068 -0.00040 0.00134 147 2S -0.00145 -0.00129 -0.00161 -0.00146 0.00359 148 16 C 1S 0.00019 -0.00015 -0.00024 -0.00041 0.00061 149 2S -0.00017 0.00061 0.00039 0.00091 -0.00125 150 2PX -0.00021 0.00048 0.00059 0.00132 -0.00145 151 2PY -0.00002 -0.00061 -0.00075 -0.00087 0.00114 152 2PZ 0.00125 -0.00012 0.00007 -0.00020 0.00016 153 3S 0.00074 0.00044 0.00063 0.00123 -0.00330 154 3PX 0.00006 0.00067 0.00095 0.00193 -0.00335 155 3PY -0.00071 0.00071 0.00031 0.00040 0.00081 156 3PZ 0.00082 0.00020 0.00032 -0.00017 0.00090 157 4XX -0.00013 -0.00003 -0.00001 -0.00008 0.00023 158 4YY 0.00008 0.00003 -0.00001 0.00000 -0.00002 159 4ZZ -0.00004 0.00004 -0.00001 0.00008 -0.00014 160 4XY -0.00012 0.00003 0.00003 0.00006 -0.00004 161 4XZ 0.00010 0.00005 -0.00001 0.00005 -0.00021 162 4YZ 0.00007 -0.00005 -0.00003 -0.00007 0.00007 163 17 H 1S 0.00049 -0.00017 -0.00024 -0.00023 0.00004 164 2S 0.00108 -0.00102 -0.00027 -0.00103 0.00016 165 18 C 1S 0.00010 0.00012 0.00005 0.00009 0.00004 166 2S -0.00021 -0.00026 -0.00013 -0.00024 -0.00001 167 2PX 0.00079 0.00090 0.00022 0.00132 -0.00352 168 2PY -0.00002 0.00011 0.00012 -0.00030 0.00101 169 2PZ -0.00177 -0.00104 -0.00042 -0.00205 0.00459 170 3S -0.00042 0.00019 -0.00004 0.00079 -0.00180 171 3PX 0.00073 0.00106 0.00013 0.00176 -0.00378 172 3PY -0.00007 -0.00028 0.00010 -0.00069 0.00143 173 3PZ -0.00152 -0.00075 -0.00009 -0.00134 0.00343 174 4XX -0.00003 0.00004 0.00003 0.00004 -0.00001 175 4YY 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 176 4ZZ 0.00005 0.00001 0.00002 0.00002 0.00000 177 4XY -0.00008 -0.00001 -0.00005 -0.00004 0.00005 178 4XZ 0.00003 0.00003 0.00002 0.00005 -0.00009 179 4YZ 0.00003 -0.00001 0.00003 -0.00005 0.00004 180 19 H 1S 0.00036 0.00008 0.00015 0.00028 -0.00031 181 2S 0.00036 0.00033 0.00020 0.00072 -0.00085 182 20 C 1S -0.00001 -0.00007 0.00026 0.00076 -0.00075 183 2S -0.00023 0.00024 -0.00029 -0.00132 0.00121 184 2PX -0.00342 -0.00219 -0.00168 -0.00430 0.00671 185 2PY -0.00006 0.00030 0.00025 0.00047 0.00058 186 2PZ 0.00215 0.00275 0.00199 0.00284 -0.00526 187 3S -0.00041 -0.00112 -0.00239 -0.00242 0.00222 188 3PX -0.00196 -0.00198 -0.00067 -0.00300 0.00412 189 3PY 0.00120 -0.00033 0.00101 0.00034 -0.00041 190 3PZ 0.00129 0.00153 -0.00084 0.00192 -0.00432 191 4XX -0.00011 -0.00014 -0.00019 -0.00002 0.00001 192 4YY 0.00008 0.00010 0.00009 0.00003 -0.00013 193 4ZZ -0.00005 0.00002 0.00007 0.00000 0.00016 194 4XY 0.00005 -0.00003 -0.00004 -0.00009 0.00008 195 4XZ 0.00016 0.00010 0.00012 0.00009 -0.00022 196 4YZ -0.00006 0.00004 0.00002 0.00007 -0.00004 197 21 H 1S 0.00043 0.00043 0.00033 -0.00033 -0.00070 198 2S 0.00214 0.00058 0.00379 0.00090 -0.00184 199 22 C 1S -0.00017 -0.00010 -0.00005 0.00003 0.00027 200 2S 0.00047 -0.00017 -0.00029 0.00031 -0.00091 201 2PX 0.00120 0.00018 0.00048 0.00068 -0.00150 202 2PY -0.00063 -0.00036 -0.00019 -0.00029 0.00033 203 2PZ 0.00003 0.00013 -0.00041 0.00060 -0.00032 204 3S -0.00012 -0.00043 -0.00057 -0.00048 0.00011 205 3PX 0.00041 0.00032 0.00042 0.00020 -0.00053 206 3PY -0.00049 0.00003 0.00035 -0.00047 0.00143 207 3PZ -0.00045 -0.00025 -0.00030 -0.00006 0.00027 208 4XX -0.00009 -0.00007 -0.00007 -0.00016 0.00028 209 4YY -0.00002 -0.00003 -0.00002 -0.00003 0.00000 210 4ZZ 0.00012 0.00010 0.00008 0.00015 -0.00025 211 4XY 0.00005 0.00006 0.00003 0.00008 -0.00017 212 4XZ 0.00005 0.00004 -0.00002 0.00004 -0.00013 213 4YZ -0.00013 -0.00005 -0.00002 -0.00011 0.00030 214 23 H 1S -0.00015 0.00000 -0.00008 -0.00029 0.00039 215 2S -0.00043 0.00018 0.00038 -0.00040 0.00110 16 17 18 19 20 16 2 C 1S 2.05520 17 2S -0.05788 0.31459 18 2PX -0.00229 0.00843 0.37587 19 2PY 0.00399 -0.00123 -0.00738 0.40263 20 2PZ 0.00558 -0.01445 0.03534 0.01782 0.38253 21 3S -0.23713 0.34764 0.02470 -0.06432 0.05947 22 3PX -0.00442 0.00018 0.20803 0.00033 -0.02673 23 3PY -0.00773 0.00639 0.01612 0.14036 -0.01318 24 3PZ -0.01565 0.00815 -0.03417 -0.01739 0.20861 25 4XX -0.01374 -0.00834 0.00848 -0.00702 0.00546 26 4YY -0.01588 -0.00307 -0.00205 0.01490 0.00018 27 4ZZ -0.01533 -0.00426 -0.01072 -0.01041 -0.00789 28 4XY 0.00042 -0.00097 -0.00812 0.00291 -0.00724 29 4XZ -0.00324 0.00693 0.00380 -0.00582 -0.00569 30 4YZ -0.00251 0.00507 -0.00682 -0.00320 -0.01162 31 3 C 1S 0.01350 -0.02907 0.01045 -0.06729 -0.00960 32 2S -0.02922 0.05115 -0.01875 0.13752 0.01584 33 2PX 0.00354 -0.00524 0.06615 0.03136 -0.04243 34 2PY 0.07054 -0.14407 0.00248 -0.32010 0.00141 35 2PZ -0.00582 0.01061 -0.03834 -0.01496 0.04455 36 3S 0.02811 -0.00790 -0.06067 0.12879 0.05259 37 3PX 0.01007 -0.01056 0.03868 0.02118 -0.02830 38 3PY 0.00007 -0.01898 0.00476 -0.13074 0.02551 39 3PZ 0.00079 0.00544 -0.03149 -0.01982 0.03076 40 4XX 0.00247 -0.00541 0.00349 -0.00829 -0.00236 41 4YY -0.00681 0.01157 -0.00178 0.00838 0.00027 42 4ZZ 0.00222 -0.00541 0.00056 -0.00914 -0.00118 43 4XY 0.00090 -0.00181 -0.01076 -0.00353 -0.00015 44 4XZ 0.00038 -0.00077 -0.00085 -0.00067 0.00079 45 4YZ -0.00068 0.00117 0.00006 0.00022 -0.01206 46 4 C 1S -0.00305 0.00654 0.00155 0.01285 0.00365 47 2S 0.00766 -0.01515 -0.00924 -0.03321 -0.00634 48 2PX -0.00922 0.02108 0.00816 0.03175 0.01828 49 2PY -0.00831 0.02171 0.00383 0.03337 0.00798 50 2PZ -0.00507 0.00989 -0.00063 0.00314 0.00604 51 3S -0.00233 -0.01127 -0.00421 -0.05826 -0.03226 52 3PX -0.00035 0.00674 0.02045 0.00925 0.01722 53 3PY 0.00657 -0.00629 -0.02240 -0.01530 0.00927 54 3PZ -0.00221 0.00578 0.01111 0.00349 0.00315 55 4XX 0.00057 -0.00164 -0.00322 -0.00583 0.00152 56 4YY -0.00188 0.00375 0.00084 0.00965 0.00043 57 4ZZ 0.00039 -0.00092 0.00051 -0.00146 -0.00097 58 4XY -0.00012 0.00043 0.00068 0.00246 -0.00029 59 4XZ 0.00037 -0.00097 0.00048 -0.00118 -0.00023 60 4YZ 0.00025 -0.00019 0.00268 0.00230 -0.00138 61 5 C 1S -0.00058 0.00087 0.00529 0.00317 -0.00033 62 2S 0.00018 -0.00184 -0.01163 -0.00809 0.00201 63 2PX -0.00292 0.00859 0.00454 0.00994 0.01190 64 2PY -0.00162 0.00207 0.00630 0.00192 0.00647 65 2PZ -0.00029 0.00228 0.02597 0.01515 -0.02214 66 3S 0.00458 0.00401 -0.03664 -0.00814 0.00201 67 3PX -0.00561 0.00812 0.00395 0.00306 0.00528 68 3PY -0.00254 -0.00339 -0.00276 0.00331 0.00454 69 3PZ -0.00174 0.00241 0.02173 0.00967 -0.01636 70 4XX -0.00012 0.00001 -0.00003 -0.00066 0.00060 71 4YY 0.00013 -0.00009 -0.00083 0.00067 -0.00014 72 4ZZ -0.00018 0.00003 0.00065 0.00015 -0.00033 73 4XY 0.00053 -0.00120 -0.00160 0.00210 -0.00156 74 4XZ 0.00013 -0.00020 0.00058 -0.00003 -0.00014 75 4YZ 0.00032 -0.00077 -0.00121 0.00099 -0.00084 76 6 C 1S -0.00571 0.01174 0.01953 -0.00503 0.01009 77 2S 0.01248 -0.02566 -0.04475 0.01072 -0.02414 78 2PX -0.01723 0.03802 0.05180 -0.02136 0.03570 79 2PY -0.00762 0.01702 0.02857 -0.01468 0.01685 80 2PZ -0.01075 0.02461 0.04287 -0.00940 0.01451 81 3S 0.01968 -0.05218 -0.11644 0.02508 -0.05566 82 3PX -0.00548 0.01743 0.03185 -0.00695 0.02745 83 3PY -0.01078 0.01034 0.04526 -0.01321 0.02498 84 3PZ -0.00329 0.00994 0.02895 -0.00015 0.00449 85 4XX -0.00129 0.00235 0.00399 -0.00193 0.00472 86 4YY 0.00033 -0.00044 -0.00306 0.00016 -0.00110 87 4ZZ -0.00031 0.00049 0.00340 0.00005 -0.00141 88 4XY 0.00057 -0.00113 -0.00257 0.00017 -0.00025 89 4XZ -0.00047 0.00086 0.00468 -0.00041 0.00052 90 4YZ 0.00062 -0.00104 -0.00053 0.00093 -0.00192 91 7 H 1S -0.06000 0.11612 -0.10722 -0.12220 -0.21329 92 2S -0.01024 0.02589 -0.09631 -0.09101 -0.17728 93 8 H 1S 0.01022 -0.02356 0.00763 -0.03397 0.01524 94 2S 0.01188 -0.02423 0.01871 -0.05480 0.02669 95 9 H 1S 0.00093 -0.00112 0.00038 0.00983 -0.00382 96 2S 0.00633 -0.01016 -0.00501 0.00935 -0.01194 97 10 H 1S -0.00661 0.01358 0.02512 -0.00724 0.01333 98 2S -0.01452 0.02688 0.06503 -0.02067 0.02952 99 11 O 1S 0.00095 -0.00232 -0.00158 -0.00598 -0.00008 100 2S -0.00255 0.00548 0.00092 0.01278 0.00019 101 2PX 0.01080 -0.01636 -0.00009 -0.04262 -0.00382 102 2PY 0.00656 -0.01847 -0.00246 -0.03354 -0.00271 103 2PZ 0.00543 -0.00755 0.01615 -0.00155 -0.00559 104 3S -0.00430 0.01029 0.02283 0.04089 -0.00058 105 3PX 0.00786 -0.01357 -0.00531 -0.03586 -0.00544 106 3PY 0.00387 -0.01210 -0.00694 -0.02890 -0.00171 107 3PZ 0.00454 -0.00704 0.01170 -0.00132 -0.00556 108 4XX -0.00001 -0.00053 -0.00133 -0.00193 0.00004 109 4YY 0.00004 0.00019 -0.00069 -0.00047 0.00002 110 4ZZ -0.00010 -0.00034 -0.00084 -0.00107 -0.00008 111 4XY -0.00003 0.00004 0.00002 0.00061 -0.00030 112 4XZ 0.00017 -0.00032 -0.00015 -0.00079 0.00018 113 4YZ -0.00005 -0.00001 -0.00080 -0.00024 0.00019 114 12 O 1S -0.00286 0.00539 0.00338 -0.01024 0.00039 115 2S 0.00544 -0.01171 -0.01173 0.02288 -0.00279 116 2PX -0.03127 0.05333 0.04864 -0.06676 0.05407 117 2PY 0.01172 -0.01868 -0.03678 0.03026 -0.00438 118 2PZ -0.01530 0.03341 0.06341 -0.02463 -0.03322 119 3S 0.01250 -0.00905 0.00711 0.05794 0.00991 120 3PX -0.02397 0.04346 0.03964 -0.05846 0.04743 121 3PY 0.00710 -0.00829 -0.01685 0.02662 0.00462 122 3PZ -0.01145 0.02646 0.06080 -0.01915 -0.03049 123 4XX -0.00092 0.00039 -0.00111 -0.00240 0.00028 124 4YY -0.00009 -0.00062 -0.00045 -0.00118 -0.00028 125 4ZZ -0.00092 0.00015 -0.00060 -0.00097 -0.00170 126 4XY 0.00008 -0.00036 -0.00240 0.00091 -0.00131 127 4XZ -0.00004 0.00018 0.00003 -0.00091 -0.00080 128 4YZ 0.00013 0.00021 -0.00165 0.00006 -0.00111 129 13 C 1S -0.00320 0.00535 -0.00740 0.00261 0.00971 130 2S 0.00572 -0.01277 0.01984 -0.00559 -0.02654 131 2PX 0.00373 -0.00804 0.00757 0.00126 -0.01425 132 2PY 0.00116 0.00490 0.00496 -0.00735 0.01141 133 2PZ -0.00898 0.01868 -0.02917 0.00860 0.03229 134 3S 0.01318 -0.02449 0.02977 -0.02885 -0.03828 135 3PX 0.00360 -0.00407 -0.00020 0.01349 0.00259 136 3PY 0.00077 0.00303 0.00800 -0.00449 0.01621 137 3PZ -0.00542 0.00856 -0.00216 0.01442 0.00442 138 4XX -0.00055 0.00077 0.00059 0.00038 -0.00037 139 4YY 0.00015 -0.00071 0.00208 0.00062 -0.00297 140 4ZZ -0.00045 0.00052 -0.00280 -0.00178 0.00379 141 4XY 0.00053 -0.00109 0.00415 0.00039 -0.00493 142 4XZ 0.00103 -0.00206 0.00447 -0.00026 -0.00612 143 4YZ -0.00063 0.00061 -0.00420 0.00003 0.00424 144 14 H 1S 0.00264 -0.00532 0.00993 0.00224 -0.01691 145 2S 0.00074 -0.00240 0.00550 -0.00372 -0.01929 146 15 H 1S -0.00583 0.01145 -0.02703 -0.00385 0.03449 147 2S -0.00858 0.01794 -0.06067 -0.00766 0.07036 148 16 C 1S -0.00275 0.00470 -0.00989 0.00474 0.00928 149 2S 0.00660 -0.00894 0.02376 -0.01631 -0.02117 150 2PX 0.00482 -0.01102 0.01218 -0.02697 -0.01148 151 2PY -0.00847 0.01478 -0.01784 0.02191 0.01734 152 2PZ -0.00039 0.00509 0.00570 0.02556 -0.01003 153 3S 0.00349 -0.01413 0.03693 -0.00369 -0.04749 154 3PX 0.00494 -0.01042 0.03760 -0.02453 -0.04471 155 3PY 0.00094 0.00418 -0.00018 -0.01458 -0.00388 156 3PZ -0.00202 0.00570 -0.00509 0.02111 -0.00642 157 4XX -0.00088 0.00122 -0.00409 -0.00199 0.00256 158 4YY -0.00053 0.00073 0.00042 0.00259 -0.00045 159 4ZZ 0.00040 -0.00060 0.00224 -0.00102 -0.00104 160 4XY 0.00085 -0.00149 0.00160 -0.00355 -0.00145 161 4XZ 0.00061 -0.00102 0.00420 0.00086 -0.00329 162 4YZ -0.00084 0.00165 -0.00183 0.00388 0.00182 163 17 H 1S -0.00360 0.00727 0.00091 0.02154 -0.00054 164 2S -0.00657 0.01077 -0.00823 0.04596 0.01666 165 18 C 1S -0.00089 0.00050 -0.00249 0.00086 0.00101 166 2S 0.00112 -0.00057 0.00396 -0.00078 -0.00090 167 2PX 0.01095 -0.02043 0.06343 0.00685 -0.04206 168 2PY -0.00349 0.00468 -0.01960 -0.00345 0.01047 169 2PZ -0.01151 0.02360 -0.07500 -0.01700 0.04808 170 3S 0.00488 -0.00076 0.03382 -0.00887 -0.02590 171 3PX 0.01049 -0.01645 0.06941 0.00419 -0.04775 172 3PY -0.00525 0.00596 -0.03065 -0.00051 0.01482 173 3PZ -0.00760 0.01637 -0.05626 -0.01913 0.03439 174 4XX -0.00002 -0.00018 -0.00037 -0.00148 -0.00018 175 4YY -0.00011 0.00019 0.00045 0.00097 0.00034 176 4ZZ -0.00024 0.00035 0.00011 0.00039 -0.00065 177 4XY -0.00031 0.00077 -0.00084 -0.00068 0.00035 178 4XZ 0.00041 -0.00072 0.00207 -0.00022 -0.00136 179 4YZ 0.00015 -0.00021 -0.00035 0.00137 0.00024 180 19 H 1S 0.00051 -0.00129 0.00348 0.00101 -0.00213 181 2S 0.00245 -0.00420 0.01530 -0.00264 -0.00906 182 20 C 1S -0.00055 -0.00060 0.01284 0.00285 -0.01418 183 2S -0.00030 -0.01053 -0.02108 -0.00460 0.02455 184 2PX -0.01544 0.02396 -0.12936 -0.03951 0.11752 185 2PY -0.00241 0.00079 -0.01301 -0.01014 0.00973 186 2PZ 0.01361 -0.02481 0.10937 0.03533 -0.12346 187 3S 0.01059 -0.00284 -0.02527 0.00225 0.04340 188 3PX -0.00370 0.00748 -0.08518 -0.03227 0.09073 189 3PY 0.00130 0.00565 0.00569 0.01722 -0.00302 190 3PZ 0.00147 -0.00820 0.07688 0.02362 -0.07097 191 4XX -0.00133 0.00251 -0.00129 -0.00157 0.00507 192 4YY 0.00092 -0.00288 0.00414 0.00132 -0.00406 193 4ZZ -0.00089 0.00091 -0.00421 -0.00063 -0.00030 194 4XY -0.00020 0.00055 -0.00164 0.00177 0.00146 195 4XZ 0.00165 -0.00401 0.00687 0.00248 -0.00471 196 4YZ -0.00006 -0.00028 0.00071 -0.00224 -0.00125 197 21 H 1S 0.00518 -0.01034 0.01904 0.01382 -0.02043 198 2S 0.00761 -0.01069 0.03126 0.03007 -0.04316 199 22 C 1S -0.00161 0.00229 -0.00619 -0.00167 0.00026 200 2S 0.00382 -0.00599 0.02309 0.00683 -0.00138 201 2PX 0.00886 -0.01864 0.02723 0.01016 -0.00683 202 2PY -0.00156 0.00488 -0.00638 -0.00299 -0.00006 203 2PZ -0.00604 0.01275 0.00046 -0.00612 -0.00554 204 3S -0.00436 -0.00051 -0.01687 -0.00536 0.02202 205 3PX 0.00463 -0.01413 0.00828 0.00209 -0.00391 206 3PY -0.00193 0.00116 -0.02343 -0.00516 0.00541 207 3PZ -0.00627 0.01110 -0.01583 -0.01375 0.01256 208 4XX -0.00068 0.00062 -0.00556 -0.00143 0.00524 209 4YY 0.00001 -0.00019 0.00102 0.00020 0.00003 210 4ZZ 0.00028 -0.00061 0.00472 0.00128 -0.00450 211 4XY 0.00054 -0.00103 0.00347 0.00071 -0.00264 212 4XZ 0.00050 -0.00122 0.00310 0.00019 -0.00074 213 4YZ -0.00075 0.00118 -0.00493 -0.00176 0.00326 214 23 H 1S 0.00052 -0.00123 -0.00212 -0.00018 0.00569 215 2S -0.00039 -0.00183 -0.01526 -0.00670 0.00593 21 22 23 24 25 21 3S 0.55432 22 3PX 0.01713 0.13100 23 3PY 0.01667 0.01356 0.07613 24 3PZ 0.07352 -0.04135 -0.01569 0.13342 25 4XX -0.00732 0.00342 -0.00167 0.00208 0.00103 26 4YY -0.00698 -0.00106 0.00317 -0.00127 -0.00025 27 4ZZ -0.00308 -0.00493 -0.00350 -0.00235 0.00001 28 4XY -0.00209 -0.00343 0.00111 -0.00264 -0.00027 29 4XZ 0.00657 0.00217 -0.00146 -0.00330 -0.00010 30 4YZ 0.00521 -0.00215 -0.00091 -0.00478 -0.00036 31 3 C 1S 0.02931 0.00880 0.00435 0.00111 0.00251 32 2S -0.00657 -0.01053 0.01391 0.00558 -0.00562 33 2PX -0.04938 0.03178 -0.00150 -0.03485 0.00127 34 2PY -0.13009 -0.00299 -0.12798 0.01781 0.00879 35 2PZ 0.02779 -0.02239 -0.02368 0.02174 -0.00147 36 3S -0.14879 -0.04287 -0.04791 0.02143 -0.00557 37 3PX -0.04632 0.01934 -0.00092 -0.02589 0.00103 38 3PY 0.03964 -0.00087 -0.03639 0.02799 0.00300 39 3PZ 0.01062 -0.02055 -0.02349 0.01781 -0.00118 40 4XX -0.00511 0.00235 -0.00273 -0.00194 0.00038 41 4YY 0.01400 -0.00157 0.00453 0.00051 -0.00040 42 4ZZ -0.00517 0.00076 -0.00316 -0.00028 0.00025 43 4XY -0.00261 -0.00664 -0.00211 0.00160 -0.00010 44 4XZ -0.00112 -0.00095 -0.00070 0.00122 0.00003 45 4YZ -0.00018 0.00150 0.00093 -0.00721 -0.00018 46 4 C 1S -0.00315 -0.00071 0.00343 -0.00123 -0.00009 47 2S -0.01018 -0.00559 -0.01643 0.00131 0.00037 48 2PX 0.04049 0.01359 0.01938 0.00767 -0.00016 49 2PY 0.05271 -0.00257 0.04045 0.00230 0.00003 50 2PZ 0.03471 0.01429 0.00695 0.00945 -0.00050 51 3S 0.00448 0.00541 -0.02041 -0.01034 0.00068 52 3PX 0.01099 0.01304 -0.00380 0.00546 0.00007 53 3PY -0.01380 -0.01605 -0.01054 0.00654 -0.00005 54 3PZ 0.01801 0.01263 0.00070 0.00312 -0.00025 55 4XX -0.00317 -0.00157 -0.00475 0.00124 0.00002 56 4YY 0.00427 0.00005 0.00495 -0.00053 -0.00019 57 4ZZ -0.00176 0.00042 -0.00037 -0.00020 0.00003 58 4XY -0.00816 0.00074 -0.00527 -0.00078 -0.00009 59 4XZ -0.00163 0.00027 -0.00061 0.00032 0.00005 60 4YZ -0.00527 0.00223 -0.00214 -0.00138 0.00011 61 5 C 1S -0.00283 0.00413 0.00000 0.00047 0.00020 62 2S 0.01405 -0.00783 0.00270 0.00124 -0.00058 63 2PX -0.00192 -0.00585 -0.00803 -0.00308 0.00067 64 2PY 0.01472 0.00803 0.01088 0.00714 0.00125 65 2PZ -0.01537 0.01365 0.00615 -0.01212 -0.00092 66 3S 0.06945 -0.02624 0.03060 0.00208 -0.00193 67 3PX 0.00902 0.00028 -0.00424 -0.00174 0.00031 68 3PY -0.02498 0.00040 -0.00300 0.00569 0.00096 69 3PZ -0.00199 0.01330 0.00704 -0.00710 -0.00032 70 4XX 0.00003 0.00001 -0.00059 0.00056 0.00001 71 4YY -0.00063 -0.00061 0.00028 -0.00004 0.00001 72 4ZZ -0.00044 0.00030 -0.00001 -0.00030 0.00005 73 4XY -0.00542 -0.00206 0.00105 -0.00118 0.00005 74 4XZ -0.00050 0.00024 -0.00015 -0.00021 0.00004 75 4YZ -0.00245 -0.00132 0.00069 -0.00068 0.00014 76 6 C 1S 0.02834 0.01320 -0.00295 0.00445 -0.00048 77 2S -0.06531 -0.03086 0.00197 -0.01117 0.00083 78 2PX 0.12198 0.04934 -0.02523 0.01897 -0.00211 79 2PY 0.04034 0.01431 -0.01027 0.00358 -0.00172 80 2PZ 0.06028 0.03782 -0.01290 0.00868 -0.00409 81 3S -0.15706 -0.06197 -0.01110 -0.01394 0.00033 82 3PX 0.04797 0.01955 -0.01228 0.00796 -0.00024 83 3PY 0.00339 0.02624 -0.01690 0.01068 0.00075 84 3PZ 0.01239 0.01848 -0.00552 -0.00115 -0.00171 85 4XX 0.00348 0.00186 -0.00074 0.00228 0.00008 86 4YY 0.00003 -0.00168 -0.00042 -0.00081 -0.00018 87 4ZZ 0.00070 0.00213 0.00039 -0.00089 0.00014 88 4XY -0.00524 -0.00315 0.00015 -0.00107 0.00016 89 4XZ 0.00038 0.00233 0.00028 -0.00009 0.00025 90 4YZ -0.00362 -0.00121 0.00092 -0.00097 0.00014 91 7 H 1S 0.10833 -0.03806 -0.03469 -0.08920 -0.00569 92 2S -0.00602 -0.03403 -0.02763 -0.07585 -0.00292 93 8 H 1S -0.03776 0.00194 -0.01856 0.01569 0.00127 94 2S -0.01412 0.00662 -0.01340 0.02061 0.00231 95 9 H 1S -0.01208 -0.00507 0.00435 -0.00530 0.00050 96 2S -0.04346 -0.00791 -0.00414 -0.00972 0.00084 97 10 H 1S 0.04481 0.02611 -0.01034 0.00956 -0.00089 98 2S 0.08673 0.05040 -0.00564 0.01811 -0.00014 99 11 O 1S -0.00311 0.00081 -0.00379 0.00148 0.00019 100 2S 0.01121 -0.00335 0.01009 -0.00190 -0.00045 101 2PX -0.11879 0.01157 -0.09882 -0.00571 0.00082 102 2PY -0.04288 0.00269 -0.03317 0.00033 0.00019 103 2PZ -0.05232 0.02444 -0.03506 -0.00379 0.00155 104 3S 0.01055 0.01095 0.01919 -0.00601 -0.00073 105 3PX -0.08672 0.00441 -0.07164 -0.00437 0.00057 106 3PY -0.02360 -0.00211 -0.02186 0.00131 0.00023 107 3PZ -0.04222 0.01624 -0.02528 -0.00425 0.00122 108 4XX -0.00045 -0.00082 -0.00084 0.00022 0.00001 109 4YY 0.00151 -0.00064 0.00070 0.00009 0.00003 110 4ZZ -0.00126 -0.00030 -0.00113 0.00011 0.00001 111 4XY 0.00394 -0.00068 0.00350 0.00006 -0.00001 112 4XZ -0.00060 -0.00012 -0.00055 0.00019 0.00002 113 4YZ 0.00094 -0.00148 0.00094 -0.00003 -0.00006 114 12 O 1S 0.00341 -0.00448 -0.00101 -0.00380 -0.00039 115 2S -0.02058 0.00414 -0.00292 0.00212 0.00070 116 2PX 0.29536 0.04244 0.02939 0.07066 0.00315 117 2PY -0.09222 -0.05657 -0.01621 -0.03425 -0.00016 118 2PZ 0.11592 0.05010 0.01777 -0.05635 -0.00558 119 3S -0.00667 0.02195 0.01452 0.01333 0.00076 120 3PX 0.21512 0.03128 0.01455 0.05338 0.00209 121 3PY -0.04533 -0.03004 -0.00442 -0.01497 -0.00019 122 3PZ 0.08647 0.04602 0.01374 -0.04370 -0.00338 123 4XX 0.00084 -0.00025 -0.00099 0.00066 -0.00009 124 4YY -0.00522 -0.00313 -0.00159 -0.00210 0.00020 125 4ZZ 0.00249 0.00055 0.00049 -0.00057 -0.00015 126 4XY 0.00877 -0.00017 0.00314 0.00181 0.00012 127 4XZ 0.00099 0.00014 -0.00005 0.00012 0.00006 128 4YZ 0.00202 -0.00077 0.00091 -0.00253 -0.00037 129 13 C 1S 0.01361 -0.00615 -0.00110 0.00902 -0.00040 130 2S -0.02576 0.01882 0.00404 -0.01870 0.00050 131 2PX -0.02066 0.01071 0.00374 -0.01478 -0.00021 132 2PY -0.03962 -0.01388 -0.02615 -0.00645 0.00125 133 2PZ 0.04676 -0.03460 -0.00845 0.02894 -0.00081 134 3S -0.03295 0.02434 -0.00474 -0.02227 0.00079 135 3PX -0.01014 0.00262 0.00665 -0.00255 0.00011 136 3PY -0.01381 -0.00521 -0.01027 0.00164 0.00109 137 3PZ 0.01036 -0.00758 0.00479 0.00107 0.00059 138 4XX 0.00157 -0.00022 -0.00051 -0.00010 -0.00007 139 4YY -0.00126 0.00202 0.00122 -0.00212 0.00001 140 4ZZ 0.00071 -0.00218 -0.00122 0.00246 0.00011 141 4XY -0.00116 0.00338 0.00094 -0.00381 -0.00001 142 4XZ -0.00372 0.00378 0.00071 -0.00441 0.00007 143 4YZ 0.00383 -0.00272 0.00098 0.00377 0.00001 144 14 H 1S -0.01097 0.00792 0.00173 -0.01252 -0.00023 145 2S -0.00293 0.00449 -0.00304 -0.01012 -0.00089 146 15 H 1S 0.02652 -0.02766 -0.00996 0.02811 -0.00002 147 2S 0.04437 -0.04979 -0.01645 0.05456 -0.00071 148 16 C 1S 0.01050 -0.00891 0.00293 0.00930 -0.00036 149 2S -0.02958 0.02253 -0.01171 -0.02366 0.00074 150 2PX -0.02104 0.01095 -0.00857 -0.02229 -0.00022 151 2PY 0.05518 -0.02155 0.01998 0.01600 -0.00065 152 2PZ -0.02673 -0.00744 0.00694 -0.01334 0.00009 153 3S -0.04135 0.03693 -0.00118 -0.04291 0.00091 154 3PX -0.01533 0.02865 -0.00194 -0.03897 0.00044 155 3PY 0.01512 -0.00353 -0.00626 0.00137 -0.00028 156 3PZ -0.01758 -0.00832 0.00252 -0.00616 -0.00023 157 4XX 0.00317 -0.00243 -0.00276 0.00304 -0.00025 158 4YY 0.00151 0.00017 0.00299 -0.00073 0.00005 159 4ZZ -0.00183 0.00107 -0.00024 -0.00095 0.00011 160 4XY -0.00120 0.00081 -0.00104 -0.00069 0.00014 161 4XZ -0.00229 0.00275 0.00149 -0.00270 0.00019 162 4YZ 0.00269 -0.00129 0.00183 0.00105 -0.00008 163 17 H 1S 0.01813 -0.00366 0.01727 -0.00399 -0.00006 164 2S 0.03045 -0.01160 0.03487 0.00793 -0.00011 165 18 C 1S 0.00346 0.00026 0.00031 0.00285 -0.00017 166 2S -0.00574 0.00277 -0.00278 -0.00178 0.00014 167 2PX -0.04740 0.04716 0.01637 -0.03650 0.00374 168 2PY 0.02308 -0.00903 -0.00989 0.01867 -0.00033 169 2PZ 0.05717 -0.04606 -0.03447 0.05203 -0.00405 170 3S -0.00981 0.01986 -0.00800 -0.02175 0.00019 171 3PX -0.03695 0.04614 0.01485 -0.04184 0.00279 172 3PY 0.01928 -0.01767 -0.00529 0.01886 -0.00066 173 3PZ 0.04149 -0.03664 -0.02581 0.03657 -0.00260 174 4XX -0.00017 0.00043 -0.00079 -0.00002 0.00000 175 4YY 0.00029 -0.00025 0.00111 -0.00025 0.00007 176 4ZZ 0.00009 -0.00004 -0.00011 -0.00024 -0.00005 177 4XY 0.00294 0.00008 -0.00094 0.00123 -0.00022 178 4XZ -0.00200 0.00139 -0.00019 -0.00126 0.00010 179 4YZ -0.00162 -0.00020 0.00101 0.00029 0.00010 180 19 H 1S -0.00260 -0.00020 0.00153 -0.00417 0.00032 181 2S -0.00785 0.00684 0.00183 -0.01115 0.00077 182 20 C 1S 0.01192 0.00148 -0.00334 -0.00283 -0.00095 183 2S 0.00552 -0.00430 0.01095 0.01482 0.00185 184 2PX 0.04861 -0.08063 -0.01662 0.09976 -0.00119 185 2PY 0.02193 -0.00658 0.01538 0.01109 0.00093 186 2PZ -0.02547 0.09598 0.02839 -0.08108 -0.00344 187 3S 0.00567 -0.01321 0.01424 0.02238 0.00295 188 3PX 0.02303 -0.05826 -0.01702 0.07153 0.00010 189 3PY -0.00218 0.00350 0.01386 -0.00694 0.00046 190 3PZ -0.00275 0.06110 0.01981 -0.05033 -0.00167 191 4XX 0.00509 -0.00204 -0.00196 0.00334 -0.00014 192 4YY -0.00595 0.00373 0.00061 -0.00342 0.00002 193 4ZZ 0.00069 -0.00297 0.00008 0.00081 0.00001 194 4XY 0.00053 -0.00060 0.00085 0.00128 -0.00006 195 4XZ -0.00651 0.00449 0.00202 -0.00447 0.00030 196 4YZ 0.00150 0.00076 -0.00028 0.00006 -0.00004 197 21 H 1S -0.02380 0.02029 0.00234 -0.01781 -0.00044 198 2S -0.04822 0.02663 0.00595 -0.03795 -0.00091 199 22 C 1S 0.00224 -0.00966 0.00050 0.00093 -0.00103 200 2S -0.01336 0.01075 0.00576 -0.00965 0.00176 201 2PX -0.05191 0.00416 0.01938 -0.02630 0.00588 202 2PY 0.00160 -0.00714 0.00217 -0.00504 -0.00142 203 2PZ 0.04989 0.00020 -0.01761 -0.00325 -0.00303 204 3S 0.01604 -0.01340 -0.00347 0.01832 0.00018 205 3PX -0.03193 0.00029 0.00874 -0.00856 0.00286 206 3PY 0.00699 -0.01377 -0.00083 0.00821 -0.00092 207 3PZ 0.04220 -0.00878 -0.01856 0.01383 -0.00283 208 4XX 0.00168 -0.00371 -0.00054 0.00407 0.00011 209 4YY -0.00087 0.00079 -0.00060 -0.00001 -0.00008 210 4ZZ -0.00082 0.00362 0.00106 -0.00326 -0.00005 211 4XY -0.00221 0.00297 0.00119 -0.00169 0.00010 212 4XZ -0.00082 0.00231 0.00051 -0.00085 0.00011 213 4YZ 0.00309 -0.00290 -0.00179 0.00374 -0.00018 214 23 H 1S 0.00130 0.00493 -0.00132 0.01239 -0.00018 215 2S 0.00277 -0.00190 -0.00417 0.01634 -0.00053 26 27 28 29 30 26 4YY 0.00107 27 4ZZ -0.00022 0.00102 28 4XY 0.00001 0.00037 0.00084 29 4XZ -0.00028 0.00011 -0.00007 0.00059 30 4YZ -0.00018 0.00035 0.00031 0.00024 0.00099 31 3 C 1S -0.00663 0.00200 -0.00004 0.00051 0.00045 32 2S 0.01123 -0.00507 0.00012 -0.00090 -0.00051 33 2PX 0.00067 -0.00015 0.01100 -0.00096 0.00028 34 2PY -0.00803 0.00941 -0.00120 0.00144 -0.00052 35 2PZ -0.00086 -0.00063 0.00039 0.00049 0.01178 36 3S 0.01385 -0.00401 0.00111 -0.00205 -0.00059 37 3PX 0.00024 0.00026 0.00637 -0.00085 -0.00065 38 3PY -0.00455 0.00303 -0.00104 0.00106 0.00023 39 3PZ -0.00029 0.00002 -0.00070 0.00063 0.00603 40 4XX -0.00034 0.00018 0.00009 0.00006 0.00028 41 4YY 0.00008 -0.00025 0.00006 0.00011 0.00012 42 4ZZ -0.00021 0.00035 -0.00034 0.00003 -0.00033 43 4XY -0.00004 0.00044 0.00048 -0.00016 0.00029 44 4XZ 0.00007 0.00006 0.00028 -0.00004 -0.00023 45 4YZ -0.00008 0.00017 0.00033 0.00024 0.00078 46 4 C 1S -0.00056 -0.00064 -0.00153 0.00013 -0.00088 47 2S 0.00084 0.00152 0.00323 -0.00029 0.00185 48 2PX -0.00159 -0.00171 -0.00539 -0.00010 -0.00429 49 2PY -0.00093 -0.00003 -0.00428 0.00017 -0.00162 50 2PZ -0.00112 -0.00059 -0.00384 0.00077 -0.00014 51 3S -0.00087 0.00217 0.00340 -0.00012 0.00261 52 3PX 0.00005 -0.00112 -0.00093 -0.00026 -0.00126 53 3PY -0.00022 0.00118 -0.00108 -0.00007 -0.00069 54 3PZ -0.00006 -0.00045 -0.00074 0.00028 0.00007 55 4XX 0.00002 0.00009 -0.00010 0.00003 0.00018 56 4YY 0.00020 -0.00026 -0.00006 -0.00008 -0.00009 57 4ZZ -0.00008 0.00008 -0.00005 0.00004 -0.00024 58 4XY 0.00028 0.00003 0.00042 -0.00002 0.00033 59 4XZ 0.00008 0.00004 0.00006 0.00000 -0.00023 60 4YZ 0.00018 -0.00008 0.00039 -0.00010 -0.00014 61 5 C 1S 0.00003 -0.00021 0.00051 0.00014 0.00021 62 2S -0.00008 0.00013 -0.00129 -0.00027 -0.00059 63 2PX 0.00090 -0.00073 0.00152 -0.00121 0.00064 64 2PY -0.00112 -0.00024 -0.00133 0.00100 -0.00100 65 2PZ 0.00020 0.00129 0.00082 0.00119 0.00095 66 3S -0.00033 0.00077 -0.00291 -0.00020 -0.00150 67 3PX 0.00036 -0.00051 0.00097 -0.00049 0.00067 68 3PY -0.00036 -0.00019 -0.00149 0.00048 -0.00070 69 3PZ -0.00009 0.00054 0.00041 0.00064 0.00066 70 4XX 0.00002 0.00002 0.00009 0.00003 0.00009 71 4YY -0.00002 0.00004 -0.00004 0.00002 -0.00001 72 4ZZ 0.00002 -0.00002 0.00005 -0.00001 -0.00002 73 4XY -0.00003 0.00013 0.00018 0.00013 0.00007 74 4XZ 0.00001 -0.00002 0.00011 0.00000 0.00001 75 4YZ -0.00002 -0.00002 0.00011 -0.00001 0.00008 76 6 C 1S 0.00025 -0.00086 -0.00072 -0.00045 -0.00043 77 2S -0.00030 0.00189 0.00147 0.00095 0.00100 78 2PX 0.00230 -0.00406 -0.00259 -0.00431 -0.00082 79 2PY 0.00093 -0.00142 -0.00112 -0.00160 -0.00043 80 2PZ 0.00143 0.00009 -0.00152 0.00000 -0.00143 81 3S 0.00030 0.00402 0.00313 0.00047 0.00300 82 3PX 0.00149 -0.00252 -0.00183 -0.00206 -0.00126 83 3PY -0.00019 -0.00167 -0.00140 -0.00026 -0.00092 84 3PZ 0.00085 0.00012 -0.00103 0.00047 -0.00099 85 4XX -0.00011 -0.00010 -0.00019 0.00017 -0.00018 86 4YY 0.00015 0.00010 0.00001 -0.00010 0.00002 87 4ZZ -0.00001 -0.00015 -0.00009 -0.00004 0.00003 88 4XY -0.00004 0.00016 0.00012 0.00014 0.00000 89 4XZ -0.00012 -0.00016 -0.00012 0.00012 -0.00005 90 4YZ -0.00006 0.00011 0.00005 0.00007 0.00010 91 7 H 1S -0.00490 0.00868 0.00508 0.00645 0.01109 92 2S -0.00370 0.00806 0.00525 0.00402 0.00875 93 8 H 1S 0.00207 0.00059 -0.00289 -0.00040 -0.00778 94 2S -0.00088 0.00091 -0.00317 -0.00028 -0.00690 95 9 H 1S 0.00001 0.00033 0.00083 0.00025 0.00041 96 2S 0.00004 0.00081 0.00256 0.00036 0.00108 97 10 H 1S 0.00069 -0.00132 -0.00135 -0.00089 -0.00069 98 2S -0.00069 -0.00243 -0.00218 -0.00035 -0.00136 99 11 O 1S 0.00003 0.00020 0.00008 0.00002 0.00000 100 2S 0.00011 -0.00009 -0.00040 -0.00013 0.00007 101 2PX -0.00056 0.00230 0.00259 0.00015 0.00221 102 2PY -0.00023 -0.00023 0.00178 0.00014 0.00029 103 2PZ 0.00020 0.00045 0.00236 -0.00085 -0.00153 104 3S 0.00060 -0.00203 0.00025 0.00008 0.00022 105 3PX -0.00041 0.00204 0.00220 0.00017 0.00200 106 3PY -0.00034 0.00040 0.00088 0.00001 0.00009 107 3PZ 0.00022 0.00034 0.00210 -0.00071 -0.00116 108 4XX -0.00002 0.00007 -0.00003 -0.00001 0.00001 109 4YY -0.00001 0.00012 -0.00007 -0.00001 0.00001 110 4ZZ -0.00001 0.00006 -0.00001 -0.00002 -0.00004 111 4XY 0.00004 -0.00004 0.00003 0.00000 0.00001 112 4XZ -0.00002 0.00003 -0.00001 0.00001 -0.00002 113 4YZ 0.00001 0.00000 0.00002 0.00001 0.00007 114 12 O 1S -0.00111 0.00003 0.00037 0.00002 0.00026 115 2S 0.00261 0.00053 -0.00077 -0.00040 -0.00043 116 2PX -0.00831 -0.00089 0.00155 -0.00241 0.00246 117 2PY 0.00728 -0.00090 -0.00581 -0.00407 -0.00200 118 2PZ -0.00084 0.00354 0.00207 0.00586 -0.00258 119 3S 0.00217 -0.00091 0.00135 0.00015 -0.00063 120 3PX -0.00588 -0.00066 0.00030 -0.00148 0.00125 121 3PY 0.00407 -0.00104 -0.00295 -0.00242 -0.00125 122 3PZ -0.00087 0.00182 0.00118 0.00403 -0.00154 123 4XX -0.00009 0.00008 0.00003 0.00002 0.00003 124 4YY 0.00028 -0.00006 -0.00050 -0.00019 -0.00010 125 4ZZ -0.00011 0.00014 0.00014 0.00006 0.00008 126 4XY -0.00031 0.00006 0.00033 -0.00020 0.00029 127 4XZ -0.00008 -0.00001 0.00000 -0.00003 0.00009 128 4YZ 0.00004 0.00034 0.00020 0.00031 -0.00017 129 13 C 1S 0.00030 -0.00087 -0.00007 0.00032 -0.00005 130 2S -0.00101 0.00143 -0.00009 -0.00067 0.00001 131 2PX -0.00060 0.00184 0.00069 -0.00087 0.00037 132 2PY 0.00088 -0.00174 0.00047 0.00110 -0.00167 133 2PZ 0.00157 -0.00297 0.00032 0.00244 -0.00006 134 3S -0.00171 0.00215 -0.00015 0.00015 -0.00037 135 3PX -0.00008 0.00031 0.00027 -0.00123 0.00014 136 3PY 0.00024 -0.00123 -0.00010 0.00007 -0.00184 137 3PZ 0.00080 -0.00211 0.00037 0.00057 0.00001 138 4XX 0.00007 -0.00008 0.00004 0.00017 0.00003 139 4YY -0.00003 0.00009 0.00012 -0.00007 -0.00010 140 4ZZ -0.00003 -0.00007 -0.00012 -0.00004 0.00007 141 4XY 0.00003 -0.00005 -0.00018 0.00011 0.00023 142 4XZ -0.00008 0.00019 0.00013 -0.00001 -0.00004 143 4YZ -0.00010 0.00006 0.00010 -0.00019 -0.00009 144 14 H 1S -0.00024 0.00088 0.00056 0.00025 0.00020 145 2S -0.00005 0.00116 0.00055 0.00115 0.00027 146 15 H 1S 0.00059 -0.00181 -0.00050 0.00098 -0.00014 147 2S 0.00065 -0.00151 -0.00096 0.00032 0.00028 148 16 C 1S -0.00018 -0.00028 0.00082 -0.00023 -0.00071 149 2S -0.00003 0.00041 -0.00164 0.00065 0.00140 150 2PX 0.00031 -0.00063 -0.00575 0.00095 0.00450 151 2PY -0.00024 -0.00027 0.00241 -0.00014 -0.00181 152 2PZ -0.00049 0.00123 0.00457 -0.00154 -0.00402 153 3S 0.00009 0.00043 -0.00122 0.00038 0.00233 154 3PX -0.00040 -0.00043 -0.00311 0.00169 0.00333 155 3PY -0.00075 0.00065 0.00084 0.00092 -0.00030 156 3PZ 0.00027 0.00056 0.00307 -0.00077 -0.00182 157 4XX 0.00011 0.00008 0.00004 0.00011 0.00027 158 4YY -0.00013 0.00005 0.00015 -0.00016 -0.00013 159 4ZZ 0.00003 -0.00013 -0.00019 0.00009 -0.00014 160 4XY -0.00012 0.00009 0.00009 0.00009 -0.00010 161 4XZ -0.00016 0.00003 0.00026 -0.00004 -0.00012 162 4YZ 0.00014 -0.00018 -0.00002 -0.00002 0.00002 163 17 H 1S -0.00015 -0.00004 0.00141 -0.00044 -0.00125 164 2S 0.00033 -0.00096 0.00144 -0.00149 -0.00238 165 18 C 1S -0.00018 -0.00022 -0.00012 -0.00034 0.00009 166 2S 0.00024 0.00025 0.00079 0.00047 -0.00018 167 2PX -0.00052 -0.00189 0.00045 0.00011 -0.00047 168 2PY -0.00027 0.00059 0.00079 -0.00060 0.00037 169 2PZ 0.00090 0.00252 0.00115 0.00078 0.00021 170 3S 0.00026 -0.00057 0.00028 0.00185 0.00048 171 3PX -0.00058 -0.00175 -0.00004 0.00068 -0.00016 172 3PY -0.00007 0.00088 0.00110 -0.00054 0.00034 173 3PZ 0.00036 0.00164 0.00031 0.00054 0.00070 174 4XX -0.00001 0.00001 -0.00021 0.00002 0.00018 175 4YY -0.00002 -0.00006 0.00007 -0.00003 -0.00005 176 4ZZ 0.00000 0.00005 0.00009 -0.00002 -0.00007 177 4XY 0.00006 0.00009 -0.00006 0.00012 0.00006 178 4XZ -0.00005 0.00003 0.00010 -0.00003 -0.00003 179 4YZ -0.00002 -0.00001 0.00021 -0.00011 -0.00016 180 19 H 1S -0.00019 -0.00007 -0.00020 -0.00032 0.00027 181 2S -0.00037 -0.00042 -0.00084 -0.00014 0.00028 182 20 C 1S 0.00010 -0.00074 -0.00073 0.00130 0.00077 183 2S -0.00146 0.00080 0.00153 -0.00367 -0.00157 184 2PX -0.00233 0.00442 0.00252 -0.00429 -0.00248 185 2PY -0.00225 0.00172 -0.00150 -0.00134 0.00147 186 2PZ 0.00176 0.00088 -0.00184 0.00256 0.00227 187 3S -0.00156 -0.00046 0.00131 -0.00510 -0.00244 188 3PX -0.00150 0.00257 0.00202 -0.00282 -0.00292 189 3PY -0.00016 -0.00050 -0.00078 -0.00064 0.00053 190 3PZ 0.00109 -0.00033 -0.00141 0.00192 0.00118 191 4XX 0.00004 -0.00007 -0.00021 0.00021 0.00004 192 4YY 0.00009 0.00006 0.00004 -0.00006 -0.00008 193 4ZZ -0.00005 0.00006 0.00014 0.00003 0.00010 194 4XY 0.00001 0.00005 0.00001 -0.00014 0.00001 195 4XZ 0.00002 -0.00014 0.00005 -0.00005 -0.00009 196 4YZ -0.00012 0.00016 -0.00007 0.00006 0.00009 197 21 H 1S 0.00114 -0.00037 0.00124 -0.00045 -0.00120 198 2S 0.00198 -0.00082 0.00076 0.00086 -0.00040 199 22 C 1S -0.00016 0.00043 0.00020 -0.00040 0.00027 200 2S 0.00020 -0.00158 -0.00046 0.00053 -0.00036 201 2PX -0.00135 -0.00279 0.00182 -0.00209 -0.00173 202 2PY 0.00027 0.00088 -0.00016 0.00062 0.00003 203 2PZ 0.00125 -0.00023 -0.00272 0.00235 0.00247 204 3S -0.00008 0.00027 0.00077 0.00059 -0.00061 205 3PX -0.00091 -0.00055 0.00210 -0.00119 -0.00139 206 3PY -0.00019 0.00126 0.00058 -0.00026 0.00023 207 3PZ 0.00078 0.00070 -0.00190 0.00171 0.00139 208 4XX -0.00012 0.00008 0.00008 -0.00024 -0.00009 209 4YY 0.00008 0.00002 0.00001 0.00007 -0.00006 210 4ZZ 0.00005 -0.00004 -0.00009 0.00009 0.00007 211 4XY -0.00002 -0.00001 -0.00003 0.00003 0.00002 212 4XZ -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 213 4YZ -0.00002 0.00020 0.00005 -0.00001 0.00002 214 23 H 1S -0.00001 0.00050 0.00006 -0.00005 -0.00021 215 2S -0.00032 0.00141 0.00062 -0.00036 -0.00007 31 32 33 34 35 31 3 C 1S 2.05429 32 2S -0.05403 0.30876 33 2PX -0.00264 0.00510 0.37336 34 2PY -0.00324 0.00015 0.00407 0.40349 35 2PZ 0.00553 -0.01154 0.02465 -0.01335 0.39451 36 3S -0.24074 0.34094 0.04320 0.05706 0.04709 37 3PX -0.00542 0.00043 0.20590 0.00291 -0.01039 38 3PY 0.00707 -0.00410 -0.01758 0.14502 0.00392 39 3PZ -0.01519 0.00807 -0.01522 0.00951 0.19793 40 4XX -0.01415 -0.00745 0.00535 0.00724 0.00959 41 4YY -0.01547 -0.00340 0.00032 -0.01552 0.00016 42 4ZZ -0.01625 -0.00182 -0.01007 0.01119 -0.01153 43 4XY -0.00015 0.00030 0.00842 0.00522 0.00532 44 4XZ -0.00152 0.00357 0.00839 0.00397 -0.00611 45 4YZ 0.00192 -0.00389 0.00552 -0.00306 0.01294 46 4 C 1S 0.01253 -0.02566 -0.05808 -0.03290 -0.02879 47 2S -0.02636 0.04605 0.12306 0.07254 0.06242 48 2PX 0.05317 -0.10536 -0.17882 -0.12437 -0.12619 49 2PY 0.02974 -0.05126 -0.12938 -0.05727 -0.05573 50 2PZ 0.02315 -0.04396 -0.12712 -0.04845 -0.00215 51 3S 0.01248 0.00422 0.11516 0.06805 0.05593 52 3PX -0.00906 -0.00298 -0.01696 -0.01847 -0.02002 53 3PY -0.01390 0.00128 -0.03796 0.01911 -0.02116 54 3PZ -0.00338 0.00207 -0.02043 -0.00668 0.00933 55 4XX -0.00398 0.00630 -0.00463 0.00880 0.00554 56 4YY 0.00097 -0.00246 -0.00195 -0.01245 -0.00198 57 4ZZ 0.00005 -0.00146 -0.00218 0.00087 -0.00862 58 4XY -0.00626 0.01144 0.01315 0.00407 0.00994 59 4XZ -0.00253 0.00431 0.00265 0.00440 -0.00703 60 4YZ -0.00360 0.00662 0.01173 0.00271 -0.00237 61 5 C 1S -0.00535 0.01094 0.01992 0.00549 0.01009 62 2S 0.01148 -0.02324 -0.04646 -0.01110 -0.02329 63 2PX -0.01689 0.03731 0.05371 0.02321 0.03766 64 2PY 0.00669 -0.01476 -0.02777 -0.01498 -0.01557 65 2PZ -0.00982 0.02021 0.04716 0.00918 0.01079 66 3S 0.01811 -0.04853 -0.10957 -0.03212 -0.05705 67 3PX -0.00542 0.01794 0.03003 0.01035 0.03001 68 3PY 0.00998 -0.00664 -0.04319 -0.00885 -0.02075 69 3PZ -0.00276 0.00773 0.02865 0.00110 0.00266 70 4XX -0.00118 0.00205 0.00432 0.00192 0.00408 71 4YY 0.00025 -0.00030 -0.00295 -0.00039 -0.00121 72 4ZZ -0.00036 0.00053 0.00248 0.00032 -0.00050 73 4XY -0.00066 0.00118 0.00266 0.00046 0.00081 74 4XZ -0.00041 0.00067 0.00404 0.00059 0.00090 75 4YZ -0.00061 0.00108 0.00116 0.00085 0.00152 76 6 C 1S -0.00054 0.00070 0.00500 -0.00265 0.00042 77 2S 0.00010 -0.00163 -0.01067 0.00625 -0.00028 78 2PX -0.00260 0.00869 0.00779 -0.00955 0.01072 79 2PY 0.00149 -0.00191 -0.00693 0.00186 -0.00573 80 2PZ -0.00064 0.00017 0.01928 -0.01221 -0.01622 81 3S 0.00535 0.00644 -0.03452 0.00835 0.00071 82 3PX -0.00575 0.00758 0.00798 -0.00513 0.00302 83 3PY 0.00209 0.00424 0.00081 0.00920 -0.00256 84 3PZ -0.00215 0.00066 0.01640 -0.00835 -0.01094 85 4XX -0.00011 -0.00005 -0.00003 0.00062 0.00047 86 4YY 0.00008 0.00000 -0.00073 -0.00053 -0.00017 87 4ZZ -0.00013 -0.00002 0.00069 -0.00026 -0.00028 88 4XY -0.00048 0.00112 0.00156 0.00219 0.00145 89 4XZ 0.00019 -0.00026 0.00054 0.00007 -0.00010 90 4YZ -0.00027 0.00059 0.00141 0.00091 0.00060 91 7 H 1S 0.01059 -0.02304 0.00445 0.03989 0.01784 92 2S 0.01297 -0.02478 0.01772 0.06123 0.02629 93 8 H 1S -0.05752 0.11134 -0.07760 0.11200 -0.23210 94 2S -0.00849 0.02301 -0.07418 0.08204 -0.19144 95 9 H 1S -0.00649 0.01265 0.02610 0.00774 0.01382 96 2S -0.01374 0.02397 0.06632 0.02085 0.03022 97 10 H 1S 0.00087 -0.00116 0.00006 -0.00925 -0.00300 98 2S 0.00619 -0.00948 -0.00693 -0.00627 -0.00895 99 11 O 1S -0.00285 0.00508 0.00374 0.01026 0.00046 100 2S 0.00492 -0.01065 -0.01224 -0.02264 -0.00276 101 2PX -0.02971 0.04888 0.05799 0.06550 0.05032 102 2PY -0.01241 0.02057 0.03654 0.03571 0.01018 103 2PZ -0.01556 0.03186 0.05595 0.03061 -0.02599 104 3S 0.01387 -0.00835 0.00205 -0.05753 0.01002 105 3PX -0.02292 0.04073 0.05045 0.05842 0.04459 106 3PY -0.00849 0.01046 0.01774 0.03118 0.00068 107 3PZ -0.01183 0.02532 0.05216 0.02532 -0.02139 108 4XX -0.00104 0.00040 -0.00104 0.00234 0.00008 109 4YY -0.00022 -0.00064 -0.00053 0.00118 -0.00005 110 4ZZ -0.00119 0.00028 -0.00047 0.00123 -0.00148 111 4XY -0.00006 0.00032 0.00235 0.00082 0.00110 112 4XZ -0.00003 0.00020 -0.00015 0.00100 -0.00071 113 4YZ -0.00007 -0.00027 0.00136 0.00006 0.00137 114 12 O 1S 0.00099 -0.00223 -0.00186 0.00591 -0.00016 115 2S -0.00229 0.00493 0.00183 -0.01332 -0.00018 116 2PX 0.01028 -0.01480 -0.01136 0.04963 0.00245 117 2PY -0.00664 0.01663 0.00373 -0.03256 0.00182 118 2PZ 0.00700 -0.00908 0.02075 0.00162 -0.00687 119 3S -0.00615 0.01004 0.02318 -0.03847 0.00211 120 3PX 0.00755 -0.01218 -0.01351 0.04021 -0.00062 121 3PY -0.00437 0.01111 0.00676 -0.02686 0.00192 122 3PZ 0.00592 -0.00838 0.01555 0.00049 -0.00604 123 4XX 0.00012 -0.00049 -0.00130 0.00169 -0.00016 124 4YY 0.00015 0.00012 -0.00076 0.00031 -0.00006 125 4ZZ 0.00007 -0.00033 -0.00075 0.00082 -0.00023 126 4XY 0.00005 0.00003 -0.00025 0.00065 0.00042 127 4XZ 0.00018 -0.00028 -0.00024 0.00074 0.00020 128 4YZ 0.00012 -0.00006 0.00093 -0.00021 -0.00019 129 13 C 1S -0.00348 0.00618 -0.00632 -0.00234 0.01059 130 2S 0.00600 -0.01518 0.01722 0.00526 -0.02603 131 2PX 0.00456 -0.01060 0.00491 -0.00232 -0.01330 132 2PY -0.00072 -0.00636 -0.00632 -0.00631 -0.01503 133 2PZ -0.00942 0.02086 -0.02466 -0.00652 0.03184 134 3S 0.01582 -0.02584 0.02305 0.02946 -0.05146 135 3PX 0.00450 -0.00623 -0.00087 -0.01509 0.00137 136 3PY -0.00035 -0.00539 -0.00406 -0.00305 -0.02682 137 3PZ -0.00699 0.01054 -0.00549 -0.01261 0.01890 138 4XX -0.00053 0.00065 0.00060 -0.00033 0.00027 139 4YY 0.00030 -0.00108 0.00267 -0.00024 -0.00292 140 4ZZ -0.00078 0.00110 -0.00378 0.00146 0.00408 141 4XY -0.00038 0.00105 -0.00331 0.00041 0.00360 142 4XZ 0.00132 -0.00284 0.00515 0.00039 -0.00648 143 4YZ 0.00037 -0.00014 0.00246 0.00042 -0.00186 144 14 H 1S 0.00353 -0.00810 0.00953 -0.00235 -0.01624 145 2S 0.00167 -0.00536 0.00841 0.00382 -0.02023 146 15 H 1S -0.00696 0.01345 -0.02237 0.00322 0.02661 147 2S -0.00979 0.02137 -0.04771 0.00504 0.05322 148 16 C 1S 0.00352 -0.00644 0.02782 -0.00670 -0.02492 149 2S -0.00634 0.00089 -0.05551 0.01471 0.04875 150 2PX -0.02965 0.05735 -0.15860 0.04732 0.12708 151 2PY 0.00790 -0.01301 0.03922 -0.01396 -0.02966 152 2PZ 0.02454 -0.05114 0.12843 -0.03970 -0.11559 153 3S 0.01008 -0.00079 -0.05162 0.00306 0.06744 154 3PX -0.00371 0.01461 -0.07994 0.02881 0.07420 155 3PY 0.00014 -0.00859 0.01629 0.01581 -0.01234 156 3PZ 0.00372 -0.01503 0.07691 -0.02290 -0.05200 157 4XX -0.00240 0.00454 0.00081 0.00323 0.00700 158 4YY 0.00159 -0.00393 0.00424 -0.00365 -0.00404 159 4ZZ -0.00140 0.00169 -0.00523 0.00158 -0.00413 160 4XY 0.00114 -0.00237 0.00373 0.00358 -0.00308 161 4XZ 0.00345 -0.00703 0.00832 -0.00350 -0.00399 162 4YZ -0.00076 0.00175 -0.00298 -0.00373 0.00270 163 17 H 1S 0.00734 -0.01641 0.02089 -0.02002 -0.01979 164 2S 0.01172 -0.01984 0.02941 -0.04777 -0.04562 165 18 C 1S -0.00233 0.00377 -0.00898 0.00131 0.00020 166 2S 0.00448 -0.00910 0.02616 -0.00406 0.00041 167 2PX 0.00999 -0.02082 0.02687 -0.00905 -0.00350 168 2PY 0.00126 -0.00439 0.01316 -0.00255 0.00053 169 2PZ -0.00494 0.00747 0.01321 0.00792 -0.01050 170 3S 0.00230 -0.00785 0.01476 0.00166 0.01165 171 3PX 0.00763 -0.01668 0.01966 -0.00399 -0.00492 172 3PY -0.00035 0.00115 0.02019 0.00023 0.00191 173 3PZ -0.00550 0.00928 -0.00702 0.01415 0.00553 174 4XX -0.00104 0.00141 -0.00655 0.00131 0.00460 175 4YY 0.00016 -0.00060 0.00234 -0.00061 -0.00071 176 4ZZ 0.00002 -0.00053 0.00288 -0.00056 -0.00294 177 4XY -0.00049 0.00078 -0.00233 0.00049 0.00144 178 4XZ 0.00072 -0.00182 0.00428 -0.00021 -0.00107 179 4YZ 0.00080 -0.00145 0.00441 -0.00150 -0.00247 180 19 H 1S 0.00062 -0.00062 -0.00140 -0.00092 0.00590 181 2S -0.00006 -0.00067 -0.01279 0.00356 0.00166 182 20 C 1S -0.00200 0.00422 -0.00786 -0.00392 0.00739 183 2S 0.00619 -0.00690 0.02042 0.01161 -0.01762 184 2PX 0.00492 -0.01286 0.02342 0.02282 -0.02103 185 2PY 0.00688 -0.01079 0.01747 0.01406 -0.01557 186 2PZ -0.00149 0.00730 -0.00834 -0.02170 0.00960 187 3S -0.00152 -0.00769 0.01632 0.00178 -0.02543 188 3PX 0.00276 -0.00979 0.03056 0.02837 -0.03549 189 3PY -0.00214 -0.00205 0.00257 -0.01888 0.00209 190 3PZ -0.00067 0.00497 -0.00820 -0.01839 0.00505 191 4XX -0.00078 0.00141 -0.00379 0.00078 0.00227 192 4YY 0.00018 -0.00047 0.00118 -0.00052 -0.00134 193 4ZZ 0.00032 -0.00021 0.00090 0.00034 0.00055 194 4XY -0.00035 0.00030 -0.00007 -0.00195 0.00016 195 4XZ 0.00075 -0.00119 0.00380 -0.00035 -0.00267 196 4YZ 0.00055 -0.00088 0.00119 0.00233 -0.00105 197 21 H 1S -0.00167 0.00348 -0.00044 -0.01139 0.00041 198 2S -0.00332 0.00456 -0.00315 -0.02883 0.00949 199 22 C 1S -0.00055 0.00010 -0.00165 -0.00097 0.00067 200 2S 0.00077 0.00048 0.00227 -0.00020 -0.00151 201 2PX 0.01102 -0.02022 0.05301 -0.00196 -0.02714 202 2PY 0.00000 0.00158 -0.00128 0.00259 0.00045 203 2PZ -0.01187 0.02515 -0.06164 0.00723 0.03061 204 3S 0.00156 0.00167 0.01927 0.01400 -0.01100 205 3PX 0.00976 -0.01664 0.05485 0.00368 -0.02689 206 3PY 0.00139 -0.00024 0.00822 0.00699 -0.00073 207 3PZ -0.00861 0.01780 -0.04847 0.01195 0.02086 208 4XX 0.00008 -0.00032 0.00017 0.00109 -0.00075 209 4YY -0.00008 0.00012 0.00064 -0.00032 -0.00005 210 4ZZ -0.00012 0.00032 -0.00037 -0.00087 0.00000 211 4XY 0.00044 -0.00100 0.00149 -0.00076 -0.00042 212 4XZ 0.00027 -0.00045 0.00139 0.00049 -0.00101 213 4YZ -0.00016 0.00012 0.00084 0.00125 -0.00075 214 23 H 1S 0.00057 -0.00182 0.00447 -0.00094 -0.00222 215 2S 0.00230 -0.00495 0.01579 0.00468 -0.00635 36 37 38 39 40 36 3S 0.55413 37 3PX 0.03631 0.12666 38 3PY -0.01823 -0.01310 0.07693 39 3PZ 0.05947 -0.01750 0.00683 0.11216 40 4XX -0.00632 0.00197 0.00196 0.00422 0.00119 41 4YY -0.00665 -0.00031 -0.00366 -0.00092 -0.00027 42 4ZZ -0.00058 -0.00430 0.00355 -0.00453 -0.00018 43 4XY 0.00213 0.00372 0.00183 0.00222 0.00023 44 4XZ 0.00349 0.00398 0.00115 -0.00367 -0.00011 45 4YZ -0.00482 0.00212 -0.00146 0.00510 0.00047 46 4 C 1S 0.01753 -0.00461 -0.01295 0.00040 -0.00408 47 2S -0.00386 0.02549 0.02120 0.00846 0.00759 48 2PX -0.15199 -0.09637 -0.05844 -0.04943 -0.00018 49 2PY -0.09856 -0.07117 0.00944 -0.04272 -0.00629 50 2PZ -0.07585 -0.07878 -0.02216 -0.01419 -0.00413 51 3S -0.04666 0.02779 0.01746 0.00471 0.00744 52 3PX 0.01422 -0.00269 -0.01030 -0.00010 0.00061 53 3PY 0.03323 -0.00687 0.00653 0.00102 -0.00266 54 3PZ -0.00010 -0.01363 -0.00120 -0.00553 -0.00244 55 4XX 0.01417 -0.00120 0.00244 0.00512 0.00008 56 4YY -0.00623 -0.00078 -0.00309 -0.00238 -0.00035 57 4ZZ 0.00037 0.00070 -0.00049 -0.00250 -0.00031 58 4XY 0.02975 0.00905 -0.00159 0.00690 0.00017 59 4XZ 0.00326 0.00122 0.00113 -0.00356 -0.00010 60 4YZ 0.01501 0.00825 -0.00089 -0.00356 -0.00035 61 5 C 1S 0.02662 0.01410 0.00226 0.00468 -0.00042 62 2S -0.06071 -0.03392 -0.00041 -0.01080 0.00065 63 2PX 0.11623 0.05865 0.02670 0.01586 -0.00204 64 2PY -0.03698 -0.01627 -0.00831 -0.00467 0.00157 65 2PZ 0.06659 0.03786 0.00585 0.01751 -0.00371 66 3S -0.15458 -0.06488 0.01257 -0.01865 -0.00032 67 3PX 0.04454 0.02348 0.01337 0.00683 -0.00002 68 3PY 0.00268 -0.02594 -0.01387 -0.00951 -0.00061 69 3PZ 0.01793 0.01613 0.00119 0.00661 -0.00150 70 4XX 0.00299 0.00202 0.00056 0.00184 0.00011 71 4YY 0.00037 -0.00147 0.00022 -0.00082 -0.00019 72 4ZZ 0.00101 0.00162 -0.00007 -0.00011 0.00011 73 4XY 0.00556 0.00312 0.00027 0.00169 -0.00016 74 4XZ 0.00037 0.00193 -0.00005 0.00038 0.00024 75 4YZ 0.00288 0.00174 0.00103 0.00013 -0.00013 76 6 C 1S -0.00233 0.00388 0.00000 0.00115 0.00028 77 2S 0.01251 -0.00678 -0.00310 -0.00108 -0.00073 78 2PX -0.00492 0.00176 0.00800 -0.00819 0.00099 79 2PY -0.01230 -0.00702 0.00989 -0.00526 -0.00112 80 2PZ 0.00104 0.00534 -0.00986 0.00461 -0.00090 81 3S 0.07034 -0.02310 -0.02962 -0.00110 -0.00210 82 3PX 0.00579 0.00575 0.00395 -0.00613 0.00043 83 3PY 0.02916 0.00041 -0.00150 -0.00318 -0.00063 84 3PZ 0.00846 0.00746 -0.00955 0.00508 -0.00030 85 4XX 0.00011 -0.00009 0.00047 0.00048 0.00002 86 4YY -0.00016 -0.00049 -0.00021 0.00003 0.00000 87 4ZZ -0.00083 0.00040 -0.00010 -0.00035 0.00007 88 4XY 0.00497 0.00232 0.00122 0.00084 -0.00006 89 4XZ -0.00088 0.00025 0.00013 -0.00027 0.00007 90 4YZ 0.00252 0.00132 0.00045 0.00102 -0.00013 91 7 H 1S -0.04617 -0.00029 0.01822 0.01127 0.00139 92 2S -0.02283 0.00840 0.01349 0.01428 0.00256 93 8 H 1S 0.10595 -0.02955 0.03720 -0.10109 -0.00720 94 2S -0.00460 -0.02957 0.02983 -0.08331 -0.00482 95 9 H 1S 0.04457 0.02793 0.01041 0.01056 -0.00086 96 2S 0.08323 0.05321 0.00606 0.01921 -0.00009 97 10 H 1S -0.00995 -0.00480 -0.00476 -0.00431 0.00058 98 2S -0.04188 -0.00969 0.00501 -0.00778 0.00109 99 11 O 1S 0.00535 -0.00369 0.00005 -0.00311 -0.00043 100 2S -0.02286 0.00322 0.00360 0.00192 0.00072 101 2PX 0.28817 0.06157 -0.03245 0.06392 0.00409 102 2PY 0.09293 0.05274 -0.00573 0.03201 0.00068 103 2PZ 0.11985 0.04332 -0.01374 -0.05052 -0.00591 104 3S -0.01575 0.01727 -0.01162 0.01121 0.00125 105 3PX 0.21103 0.04756 -0.01701 0.04839 0.00283 106 3PY 0.04955 0.02815 0.00199 0.01530 0.00038 107 3PZ 0.08971 0.03891 -0.00883 -0.03604 -0.00367 108 4XX 0.00157 -0.00010 0.00082 0.00055 -0.00009 109 4YY -0.00488 -0.00292 0.00114 -0.00158 0.00013 110 4ZZ 0.00284 0.00049 -0.00024 -0.00033 -0.00015 111 4XY -0.00850 -0.00014 0.00303 -0.00166 -0.00016 112 4XZ 0.00103 0.00002 0.00014 0.00010 0.00003 113 4YZ -0.00221 0.00072 0.00099 0.00290 0.00037 114 12 O 1S -0.00266 0.00066 0.00329 0.00150 0.00022 115 2S 0.01241 -0.00187 -0.01008 -0.00153 -0.00053 116 2PX -0.12044 -0.00482 0.10324 0.00562 0.00074 117 2PY 0.05507 0.00367 -0.03261 0.00724 -0.00043 118 2PZ -0.06843 0.02872 0.03083 -0.01313 0.00242 119 3S 0.01009 0.00951 -0.01566 -0.00366 -0.00077 120 3PX -0.08612 -0.00711 0.07428 0.00385 0.00049 121 3PY 0.03052 0.00439 -0.01996 0.00426 -0.00038 122 3PZ -0.05624 0.02001 0.02183 -0.01133 0.00197 123 4XX -0.00027 -0.00083 0.00045 -0.00008 0.00000 124 4YY 0.00212 -0.00030 -0.00082 0.00049 0.00002 125 4ZZ -0.00170 -0.00026 0.00092 -0.00017 0.00002 126 4XY -0.00450 0.00005 0.00367 0.00022 0.00000 127 4XZ -0.00070 -0.00025 0.00053 0.00020 0.00002 128 4YZ -0.00137 0.00154 0.00084 -0.00030 0.00007 129 13 C 1S 0.01380 -0.00688 0.00151 0.00842 -0.00009 130 2S -0.02611 0.01740 -0.00373 -0.01571 -0.00023 131 2PX -0.02400 0.01495 -0.01022 -0.00875 -0.00091 132 2PY 0.03879 0.01027 -0.02355 0.00423 -0.00186 133 2PZ 0.05180 -0.04014 0.01238 0.02292 0.00081 134 3S -0.03330 0.01925 0.00379 -0.02551 -0.00047 135 3PX -0.01345 0.00616 -0.00999 -0.00109 -0.00027 136 3PY 0.00889 0.00562 -0.00979 -0.00726 -0.00165 137 3PZ 0.01043 -0.01225 0.00010 0.00505 0.00167 138 4XX 0.00213 -0.00051 0.00026 0.00048 0.00000 139 4YY -0.00306 0.00221 -0.00048 -0.00224 -0.00002 140 4ZZ 0.00192 -0.00233 0.00084 0.00237 0.00017 141 4XY -0.00023 -0.00196 0.00031 0.00215 0.00007 142 4XZ -0.00500 0.00439 -0.00085 -0.00414 0.00003 143 4YZ -0.00180 0.00061 0.00174 -0.00140 -0.00009 144 14 H 1S -0.01190 0.00825 -0.00497 -0.00840 -0.00035 145 2S -0.00127 0.00492 -0.00110 -0.00594 -0.00073 146 15 H 1S 0.03723 -0.02766 0.01068 0.01952 0.00050 147 2S 0.05527 -0.04299 0.01521 0.03809 -0.00017 148 16 C 1S 0.01161 0.00203 0.00139 -0.00620 -0.00229 149 2S 0.00233 -0.01378 -0.00577 0.02260 0.00429 150 2PX 0.06539 -0.08464 0.01843 0.08820 -0.00210 151 2PY -0.02661 0.02108 0.01114 -0.01928 -0.00219 152 2PZ -0.03846 0.09586 -0.03225 -0.06123 -0.00659 153 3S -0.01197 -0.01204 -0.01210 0.02520 0.00636 154 3PX 0.00561 -0.04313 0.01195 0.04438 0.00047 155 3PY 0.00469 0.00916 0.00845 -0.00256 -0.00097 156 3PZ 0.00132 0.05322 -0.01906 -0.02964 -0.00314 157 4XX 0.00880 -0.00127 0.00208 0.00431 0.00005 158 4YY -0.00802 0.00367 -0.00095 -0.00316 -0.00017 159 4ZZ 0.00118 -0.00325 0.00014 -0.00122 -0.00010 160 4XY -0.00275 0.00189 0.00140 -0.00233 0.00021 161 4XZ -0.00976 0.00522 -0.00231 -0.00368 0.00032 162 4YZ 0.00019 -0.00220 -0.00058 0.00093 0.00009 163 17 H 1S -0.03413 0.02216 -0.00363 -0.01645 -0.00088 164 2S -0.06350 0.02198 -0.00795 -0.03482 -0.00233 165 18 C 1S 0.00408 -0.01289 -0.00230 0.00013 -0.00154 166 2S -0.01254 0.01482 -0.00253 -0.00525 0.00279 167 2PX -0.06691 0.01255 -0.01324 -0.03006 0.00882 168 2PY 0.01076 0.00522 -0.00102 0.00611 0.00201 169 2PZ 0.06309 0.00239 0.01403 0.00066 -0.00225 170 3S 0.00045 0.00685 -0.00183 0.00495 0.00179 171 3PX -0.04806 0.01107 -0.00887 -0.01670 0.00421 172 3PY 0.01130 0.00895 0.00337 0.00134 0.00056 173 3PZ 0.05053 -0.00744 0.01426 0.01227 -0.00269 174 4XX 0.00150 -0.00373 0.00039 0.00278 0.00023 175 4YY -0.00165 0.00156 0.00015 -0.00066 -0.00013 176 4ZZ 0.00027 0.00201 -0.00054 -0.00125 -0.00018 177 4XY 0.00204 -0.00204 0.00077 0.00070 0.00004 178 4XZ -0.00180 0.00319 -0.00082 -0.00093 0.00016 179 4YZ -0.00296 0.00247 -0.00124 -0.00285 0.00018 180 19 H 1S 0.00038 0.00334 -0.00195 0.01221 -0.00073 181 2S -0.00216 -0.00158 -0.00095 0.01090 -0.00126 182 20 C 1S 0.00501 -0.00654 -0.00359 0.00368 0.00009 183 2S -0.03184 0.01701 0.01317 -0.01650 -0.00012 184 2PX -0.01481 0.01095 0.01429 -0.02026 -0.00148 185 2PY -0.05039 0.01869 0.01804 -0.01084 -0.00043 186 2PZ -0.02040 -0.01397 -0.01047 -0.00319 0.00155 187 3S -0.03504 0.01878 0.00797 -0.02115 -0.00117 188 3PX -0.00220 0.01790 0.01400 -0.02353 -0.00108 189 3PY -0.01989 0.00589 -0.00617 -0.00329 -0.00013 190 3PZ -0.01790 -0.00919 -0.00578 -0.00071 0.00101 191 4XX 0.00442 -0.00244 0.00132 0.00282 -0.00022 192 4YY -0.00086 0.00115 -0.00163 -0.00141 0.00010 193 4ZZ -0.00065 -0.00012 0.00024 0.00001 0.00011 194 4XY -0.00057 0.00016 -0.00095 -0.00014 -0.00003 195 4XZ -0.00315 0.00284 -0.00108 -0.00223 0.00016 196 4YZ -0.00147 0.00048 0.00139 -0.00039 0.00001 197 21 H 1S 0.00918 -0.00333 -0.01123 -0.00451 0.00046 198 2S 0.01360 -0.00349 -0.02543 -0.00071 0.00078 199 22 C 1S 0.00255 0.00034 -0.00014 0.00233 0.00016 200 2S -0.00467 0.00462 0.00199 -0.00148 -0.00035 201 2PX -0.05465 0.04301 -0.00702 -0.02641 0.00295 202 2PY -0.00559 0.00058 0.00568 -0.00332 -0.00157 203 2PZ 0.06165 -0.03535 0.01941 0.03917 -0.00322 204 3S 0.00803 0.00919 0.01241 -0.00522 -0.00049 205 3PX -0.03339 0.03559 -0.00501 -0.02412 0.00233 206 3PY -0.00040 0.00349 0.00602 -0.00196 -0.00058 207 3PZ 0.04730 -0.03105 0.01576 0.02716 -0.00203 208 4XX -0.00060 0.00035 0.00071 -0.00039 -0.00003 209 4YY 0.00111 0.00009 -0.00055 -0.00028 0.00006 210 4ZZ -0.00076 -0.00035 -0.00052 -0.00001 0.00004 211 4XY -0.00366 0.00059 -0.00083 -0.00158 0.00035 212 4XZ -0.00116 0.00108 0.00029 -0.00062 0.00003 213 4YZ 0.00247 0.00015 0.00096 -0.00008 -0.00012 214 23 H 1S -0.00043 -0.00192 -0.00319 -0.00401 0.00067 215 2S -0.00301 0.00395 -0.00105 -0.00765 0.00120 41 42 43 44 45 41 4YY 0.00116 42 4ZZ -0.00036 0.00125 43 4XY -0.00004 -0.00027 0.00090 44 4XZ -0.00012 0.00004 0.00025 0.00066 45 4YZ 0.00019 -0.00051 0.00015 -0.00020 0.00109 46 4 C 1S 0.00047 0.00092 -0.00455 -0.00283 -0.00215 47 2S -0.00213 -0.00312 0.00896 0.00596 0.00406 48 2PX 0.00183 0.00446 -0.00853 -0.00492 -0.00610 49 2PY 0.00906 0.00318 -0.00041 -0.00580 -0.00032 50 2PZ 0.00058 0.00628 -0.00602 0.00168 0.00142 51 3S -0.00263 -0.00306 0.00679 0.00491 0.00467 52 3PX -0.00048 0.00021 -0.00210 -0.00170 -0.00210 53 3PY -0.00058 0.00274 -0.00096 -0.00128 -0.00200 54 3PZ 0.00040 0.00230 -0.00171 0.00172 0.00139 55 4XX -0.00066 0.00016 -0.00019 -0.00013 -0.00016 56 4YY 0.00079 -0.00019 -0.00009 -0.00019 0.00010 57 4ZZ -0.00024 0.00037 -0.00038 0.00006 -0.00042 58 4XY -0.00035 -0.00049 0.00031 -0.00008 0.00020 59 4XZ -0.00026 0.00026 0.00005 0.00044 -0.00027 60 4YZ -0.00013 0.00002 0.00001 0.00048 0.00012 61 5 C 1S 0.00025 -0.00077 0.00062 -0.00029 0.00047 62 2S -0.00037 0.00169 -0.00125 0.00054 -0.00107 63 2PX 0.00256 -0.00378 0.00244 -0.00365 0.00077 64 2PY -0.00083 0.00115 -0.00091 0.00119 -0.00038 65 2PZ 0.00119 0.00027 0.00082 0.00046 0.00164 66 3S 0.00050 0.00360 -0.00245 -0.00050 -0.00295 67 3PX 0.00147 -0.00250 0.00168 -0.00152 0.00119 68 3PY -0.00013 0.00153 -0.00122 -0.00007 -0.00085 69 3PZ 0.00059 0.00023 0.00051 0.00078 0.00110 70 4XX -0.00009 -0.00011 0.00019 0.00021 0.00017 71 4YY 0.00014 0.00010 -0.00003 -0.00013 -0.00003 72 4ZZ 0.00000 -0.00012 0.00009 -0.00004 -0.00002 73 4XY 0.00004 -0.00015 0.00010 -0.00011 0.00003 74 4XZ -0.00010 -0.00015 0.00013 0.00012 0.00005 75 4YZ 0.00007 -0.00010 0.00005 -0.00004 0.00010 76 6 C 1S 0.00000 -0.00026 -0.00050 0.00017 -0.00019 77 2S 0.00000 0.00025 0.00121 -0.00038 0.00058 78 2PX 0.00084 -0.00091 -0.00132 -0.00102 -0.00062 79 2PY 0.00093 0.00021 -0.00139 -0.00105 -0.00103 80 2PZ 0.00000 0.00123 -0.00103 0.00125 -0.00091 81 3S -0.00033 0.00080 0.00290 -0.00034 0.00139 82 3PX 0.00044 -0.00050 -0.00082 -0.00042 -0.00064 83 3PY -0.00006 0.00032 -0.00159 -0.00046 -0.00085 84 3PZ -0.00018 0.00055 -0.00065 0.00060 -0.00052 85 4XX 0.00001 0.00001 -0.00008 0.00004 -0.00012 86 4YY -0.00002 0.00003 0.00004 0.00002 0.00000 87 4ZZ 0.00000 -0.00001 -0.00008 -0.00003 0.00006 88 4XY 0.00005 -0.00012 0.00018 -0.00011 0.00005 89 4XZ -0.00001 -0.00001 -0.00013 -0.00001 0.00001 90 4YZ 0.00001 0.00003 0.00008 0.00002 0.00009 91 7 H 1S 0.00196 0.00029 0.00357 -0.00040 0.00732 92 2S -0.00100 0.00048 0.00395 -0.00005 0.00645 93 8 H 1S -0.00527 0.01123 -0.00314 0.00457 -0.01134 94 2S -0.00384 0.00989 -0.00319 0.00296 -0.00939 95 9 H 1S 0.00081 -0.00125 0.00123 -0.00060 0.00074 96 2S -0.00034 -0.00229 0.00211 0.00011 0.00148 97 10 H 1S -0.00004 0.00022 -0.00078 0.00022 -0.00036 98 2S -0.00025 0.00065 -0.00239 0.00026 -0.00098 99 11 O 1S -0.00110 0.00004 -0.00030 -0.00007 -0.00024 100 2S 0.00265 0.00050 0.00066 -0.00023 0.00032 101 2PX -0.00805 -0.00073 -0.00154 -0.00308 -0.00162 102 2PY -0.00753 0.00105 -0.00506 0.00338 -0.00206 103 2PZ -0.00118 0.00491 -0.00178 0.00623 0.00223 104 3S 0.00215 -0.00121 -0.00180 0.00048 0.00066 105 3PX -0.00575 -0.00065 -0.00022 -0.00179 -0.00063 106 3PY -0.00423 0.00119 -0.00231 0.00196 -0.00131 107 3PZ -0.00105 0.00287 -0.00087 0.00432 0.00133 108 4XX -0.00012 0.00010 -0.00004 -0.00002 -0.00005 109 4YY 0.00031 -0.00004 0.00050 -0.00015 0.00012 110 4ZZ -0.00012 0.00017 -0.00010 0.00003 -0.00009 111 4XY 0.00031 -0.00007 0.00031 0.00026 0.00024 112 4XZ -0.00008 0.00002 0.00000 -0.00002 -0.00008 113 4YZ -0.00001 -0.00038 0.00020 -0.00031 -0.00015 114 12 O 1S 0.00006 0.00020 -0.00002 0.00000 -0.00002 115 2S 0.00007 -0.00021 0.00020 -0.00010 -0.00003 116 2PX -0.00068 0.00231 -0.00158 0.00041 -0.00277 117 2PY 0.00046 0.00009 0.00143 0.00018 -0.00007 118 2PZ -0.00036 0.00028 -0.00265 -0.00090 0.00207 119 3S 0.00060 -0.00195 -0.00072 0.00026 0.00001 120 3PX -0.00051 0.00202 -0.00128 0.00029 -0.00240 121 3PY 0.00051 -0.00040 0.00059 0.00026 -0.00016 122 3PZ -0.00026 0.00018 -0.00239 -0.00081 0.00175 123 4XX -0.00001 0.00007 0.00005 -0.00002 -0.00003 124 4YY -0.00001 0.00010 0.00006 -0.00001 -0.00002 125 4ZZ -0.00001 0.00006 0.00001 -0.00003 0.00004 126 4XY -0.00003 0.00004 0.00005 0.00002 0.00000 127 4XZ -0.00002 0.00003 0.00001 0.00000 0.00002 128 4YZ -0.00002 -0.00001 0.00002 0.00000 0.00007 129 13 C 1S 0.00043 -0.00125 -0.00004 0.00033 0.00024 130 2S -0.00142 0.00225 0.00040 -0.00078 -0.00040 131 2PX -0.00079 0.00199 -0.00066 -0.00059 -0.00073 132 2PY -0.00141 0.00382 0.00106 -0.00202 -0.00175 133 2PZ 0.00244 -0.00516 -0.00115 0.00313 0.00101 134 3S -0.00233 0.00361 0.00047 0.00031 -0.00126 135 3PX -0.00008 0.00031 -0.00027 -0.00098 -0.00044 136 3PY -0.00060 0.00263 0.00019 -0.00034 -0.00190 137 3PZ 0.00106 -0.00333 -0.00089 0.00064 0.00136 138 4XX 0.00009 -0.00015 -0.00006 0.00019 0.00004 139 4YY 0.00004 0.00011 -0.00013 -0.00004 0.00014 140 4ZZ -0.00009 -0.00008 0.00011 -0.00012 -0.00008 141 4XY -0.00008 0.00006 -0.00025 -0.00018 0.00030 142 4XZ -0.00009 0.00022 -0.00005 0.00006 -0.00002 143 4YZ 0.00019 -0.00021 0.00017 0.00034 -0.00017 144 14 H 1S -0.00029 0.00066 -0.00059 0.00060 -0.00030 145 2S -0.00002 0.00082 -0.00053 0.00141 -0.00030 146 15 H 1S 0.00080 -0.00236 0.00049 0.00104 0.00001 147 2S 0.00110 -0.00245 0.00121 0.00054 -0.00088 148 16 C 1S 0.00081 -0.00114 0.00167 0.00312 -0.00160 149 2S -0.00272 0.00155 -0.00317 -0.00677 0.00290 150 2PX -0.00352 0.00530 -0.00363 -0.00677 0.00329 151 2PY 0.00489 -0.00260 -0.00359 0.00252 0.00275 152 2PZ 0.00245 0.00435 0.00255 0.00229 -0.00203 153 3S -0.00289 -0.00045 -0.00363 -0.00861 0.00471 154 3PX -0.00205 0.00252 -0.00285 -0.00385 0.00389 155 3PY 0.00108 0.00023 -0.00146 0.00114 0.00113 156 3PZ 0.00152 0.00117 0.00179 0.00172 -0.00061 157 4XX -0.00005 -0.00023 0.00034 0.00026 -0.00001 158 4YY 0.00031 -0.00001 -0.00015 -0.00001 0.00014 159 4ZZ -0.00018 0.00029 -0.00014 0.00004 -0.00024 160 4XY -0.00007 -0.00003 0.00006 0.00020 0.00002 161 4XZ 0.00009 -0.00022 0.00003 0.00009 0.00012 162 4YZ 0.00022 -0.00036 -0.00021 -0.00005 0.00014 163 17 H 1S 0.00270 -0.00055 -0.00319 -0.00084 0.00257 164 2S 0.00403 -0.00126 -0.00208 0.00136 0.00084 165 18 C 1S -0.00017 0.00064 -0.00039 -0.00067 -0.00024 166 2S 0.00000 -0.00213 0.00076 0.00108 0.00025 167 2PX -0.00223 -0.00491 -0.00138 -0.00118 0.00209 168 2PY 0.00003 -0.00128 0.00106 0.00014 -0.00098 169 2PZ 0.00164 -0.00013 0.00336 0.00196 -0.00336 170 3S -0.00035 -0.00061 -0.00014 0.00107 0.00141 171 3PX -0.00135 -0.00169 -0.00196 -0.00053 0.00239 172 3PY 0.00065 -0.00149 0.00139 0.00112 -0.00057 173 3PZ 0.00106 0.00099 0.00224 0.00130 -0.00205 174 4XX -0.00018 0.00004 -0.00009 -0.00032 0.00005 175 4YY 0.00015 -0.00003 -0.00005 0.00011 0.00010 176 4ZZ 0.00005 0.00014 0.00008 0.00006 -0.00007 177 4XY 0.00004 -0.00006 -0.00011 -0.00008 0.00004 178 4XZ -0.00006 0.00000 0.00009 -0.00002 0.00003 179 4YZ 0.00003 -0.00023 0.00005 0.00006 0.00002 180 19 H 1S 0.00000 0.00103 0.00000 -0.00002 0.00019 181 2S -0.00040 0.00216 -0.00053 -0.00059 0.00015 182 20 C 1S -0.00011 -0.00021 -0.00060 -0.00037 0.00062 183 2S 0.00025 0.00053 0.00091 0.00104 -0.00096 184 2PX 0.00069 -0.00052 0.00591 0.00219 -0.00557 185 2PY 0.00053 -0.00005 0.00115 0.00093 -0.00106 186 2PZ -0.00083 0.00018 -0.00504 -0.00234 0.00539 187 3S 0.00083 0.00110 0.00067 0.00080 -0.00152 188 3PX 0.00029 -0.00010 0.00411 0.00272 -0.00468 189 3PY 0.00086 -0.00071 -0.00022 -0.00051 0.00045 190 3PZ -0.00019 -0.00008 -0.00374 -0.00139 0.00330 191 4XX 0.00010 0.00007 -0.00003 0.00002 -0.00018 192 4YY -0.00022 0.00018 -0.00004 -0.00017 0.00007 193 4ZZ 0.00006 -0.00024 0.00012 0.00013 0.00007 194 4XY 0.00002 -0.00003 0.00005 -0.00007 -0.00009 195 4XZ -0.00012 0.00001 -0.00020 0.00003 0.00017 196 4YZ -0.00003 0.00005 0.00001 0.00007 0.00000 197 21 H 1S -0.00052 0.00043 -0.00096 -0.00078 0.00111 198 2S -0.00045 -0.00021 -0.00127 -0.00166 0.00218 199 22 C 1S -0.00022 -0.00015 0.00019 -0.00031 -0.00021 200 2S 0.00036 0.00025 -0.00099 0.00045 0.00054 201 2PX -0.00049 -0.00196 0.00013 0.00141 0.00075 202 2PY 0.00065 0.00024 0.00010 0.00085 0.00050 203 2PZ 0.00102 0.00251 -0.00161 -0.00075 0.00000 204 3S 0.00090 -0.00095 0.00003 0.00208 -0.00051 205 3PX -0.00053 -0.00187 0.00083 0.00161 0.00013 206 3PY 0.00042 -0.00038 0.00074 0.00080 0.00000 207 3PZ 0.00044 0.00158 -0.00053 -0.00043 -0.00094 208 4XX 0.00001 0.00000 0.00024 0.00006 -0.00026 209 4YY -0.00004 -0.00003 0.00001 0.00000 -0.00002 210 4ZZ -0.00003 0.00004 -0.00020 -0.00011 0.00019 211 4XY -0.00010 -0.00018 -0.00005 -0.00008 0.00009 212 4XZ -0.00004 0.00006 -0.00007 0.00000 0.00001 213 4YZ 0.00005 0.00002 0.00025 0.00010 -0.00023 214 23 H 1S -0.00029 -0.00028 0.00036 -0.00029 -0.00053 215 2S -0.00046 -0.00073 0.00128 0.00016 -0.00085 46 47 48 49 50 46 4 C 1S 2.05418 47 2S -0.07218 0.36103 48 2PX 0.00086 -0.00366 0.39117 49 2PY 0.00427 -0.00791 0.01101 0.42714 50 2PZ 0.00055 -0.00294 0.06616 -0.01307 0.31148 51 3S -0.14977 0.25829 -0.00928 -0.06250 0.00933 52 3PX 0.00940 -0.01308 0.08555 -0.01185 -0.03412 53 3PY 0.05633 -0.07731 -0.00832 0.00697 -0.00472 54 3PZ -0.00333 0.00277 -0.03160 0.01274 0.13052 55 4XX -0.01323 -0.01099 -0.00161 -0.01773 -0.00061 56 4YY -0.01528 -0.00360 -0.00049 0.01858 0.00047 57 4ZZ -0.01070 -0.01627 0.00101 -0.01137 0.00148 58 4XY -0.00036 0.00128 -0.00804 0.00254 -0.01321 59 4XZ -0.00217 0.00475 -0.00034 -0.00662 0.00348 60 4YZ 0.00064 -0.00185 -0.01300 -0.00020 0.00734 61 5 C 1S 0.01392 -0.02738 -0.05132 0.03469 -0.03389 62 2S -0.02914 0.05058 0.10455 -0.06405 0.07069 63 2PX 0.05289 -0.11026 -0.13472 0.11717 -0.14903 64 2PY -0.03690 0.08105 0.11802 -0.07461 0.08274 65 2PZ 0.03543 -0.07227 -0.14592 0.08537 -0.00334 66 3S 0.01589 -0.00179 0.13229 -0.10538 0.06805 67 3PX -0.00354 -0.01082 -0.05302 0.06725 -0.06441 68 3PY -0.01757 0.02565 0.06990 0.01834 0.05156 69 3PZ 0.00005 -0.00921 -0.06580 0.04745 0.01043 70 4XX -0.00279 0.00480 -0.00479 -0.00460 0.00308 71 4YY 0.00028 -0.00215 -0.00096 0.00967 -0.00062 72 4ZZ -0.00080 0.00057 0.00010 0.00040 -0.00593 73 4XY 0.00453 -0.00873 -0.00736 0.00140 -0.00680 74 4XZ -0.00322 0.00631 0.00300 -0.00633 -0.00083 75 4YZ 0.00304 -0.00581 -0.00702 0.00066 -0.00121 76 6 C 1S -0.00365 0.00940 0.00859 -0.01025 0.00572 77 2S 0.00798 -0.01922 -0.02091 0.02592 -0.01463 78 2PX -0.00557 0.01225 0.02190 -0.01451 -0.00618 79 2PY 0.01426 -0.03823 -0.02638 0.03886 -0.02267 80 2PZ -0.00256 0.00823 -0.00470 -0.00307 0.02624 81 3S -0.00974 -0.00396 -0.00699 0.07563 0.00996 82 3PX 0.00281 0.00170 0.00671 -0.00815 -0.00616 83 3PY 0.00172 -0.01356 -0.00326 0.03820 0.00225 84 3PZ 0.00129 0.00257 -0.00064 -0.00017 0.00329 85 4XX -0.00042 0.00119 0.00078 -0.00041 0.00111 86 4YY -0.00036 0.00085 0.00185 -0.00210 0.00129 87 4ZZ -0.00030 0.00080 0.00059 0.00015 -0.00012 88 4XY 0.00194 -0.00394 -0.00543 0.00465 -0.00572 89 4XZ -0.00003 0.00018 0.00067 -0.00063 0.00030 90 4YZ 0.00127 -0.00259 -0.00565 0.00356 -0.00011 91 7 H 1S -0.00587 0.01418 -0.02568 -0.01336 -0.00496 92 2S -0.00791 0.01739 -0.04014 -0.02049 -0.00976 93 8 H 1S 0.00900 -0.02180 0.03715 0.01138 0.00896 94 2S 0.01511 -0.03104 0.06800 -0.00137 0.02487 95 9 H 1S 0.01134 -0.02493 -0.04068 0.01519 -0.02513 96 2S 0.01990 -0.03576 -0.07963 -0.00845 -0.04866 97 10 H 1S -0.00889 0.02029 0.02719 -0.02233 0.01823 98 2S -0.01115 0.02292 0.04455 -0.03379 0.03148 99 11 O 1S 0.01190 -0.01337 -0.00344 -0.04871 0.00391 100 2S -0.02110 0.02395 0.00800 0.11232 -0.01157 101 2PX 0.00915 -0.01741 0.13653 -0.04962 -0.10401 102 2PY 0.10129 -0.22009 -0.04986 -0.38672 0.06472 103 2PZ -0.00829 0.01631 -0.10536 0.06505 0.26301 104 3S -0.00893 -0.03961 0.00043 0.02121 0.01223 105 3PX 0.00394 -0.00676 0.06724 -0.02733 -0.07607 106 3PY 0.05579 -0.11059 -0.02717 -0.20061 0.03355 107 3PZ -0.00467 0.00838 -0.07654 0.03732 0.15772 108 4XX 0.00386 -0.00494 -0.00253 -0.00496 -0.00003 109 4YY -0.00924 0.01973 0.00464 0.02194 -0.00595 110 4ZZ 0.00384 -0.00473 -0.00088 -0.00408 0.00259 111 4XY -0.00114 0.00227 -0.01581 0.00402 0.00303 112 4XZ 0.00011 -0.00031 0.00157 -0.00132 -0.00185 113 4YZ 0.00124 -0.00219 0.00297 -0.00474 -0.01970 114 12 O 1S -0.00035 0.00080 -0.00001 0.00036 0.00036 115 2S -0.00056 0.00005 0.00111 0.00266 -0.00048 116 2PX 0.00028 -0.00073 -0.00029 0.00234 0.01436 117 2PY -0.00194 0.00792 0.00000 -0.00789 0.00305 118 2PZ -0.00084 0.00084 0.00696 -0.00405 -0.01165 119 3S 0.00898 -0.01211 -0.00530 -0.01419 -0.00560 120 3PX -0.00056 0.00060 0.00349 0.00266 0.01250 121 3PY 0.00081 0.00195 -0.00080 -0.00904 0.00222 122 3PZ -0.00046 -0.00004 0.00655 -0.00308 -0.00747 123 4XX -0.00069 0.00065 0.00052 0.00114 0.00001 124 4YY -0.00039 0.00059 0.00010 0.00035 0.00055 125 4ZZ -0.00059 0.00043 0.00031 0.00135 -0.00012 126 4XY -0.00003 -0.00004 -0.00066 0.00047 0.00036 127 4XZ -0.00011 0.00021 -0.00004 -0.00008 0.00031 128 4YZ -0.00005 0.00020 0.00000 -0.00038 -0.00098 129 13 C 1S -0.00063 0.00174 -0.00243 -0.00106 0.00314 130 2S 0.00105 -0.00230 0.00484 0.00257 -0.00830 131 2PX 0.00329 -0.01084 0.00913 0.00802 -0.00931 132 2PY 0.00278 -0.00653 0.01130 0.00736 0.00199 133 2PZ -0.00088 0.00086 -0.00892 -0.00004 0.00399 134 3S 0.00167 -0.00409 0.00571 -0.01219 -0.00708 135 3PX 0.00236 -0.00686 0.01499 0.00871 -0.01101 136 3PY 0.00284 -0.00608 0.01448 -0.00059 0.00634 137 3PZ -0.00255 0.00280 -0.00036 0.00052 -0.00628 138 4XX -0.00021 0.00030 -0.00084 -0.00012 0.00012 139 4YY -0.00004 -0.00003 0.00051 -0.00029 -0.00036 140 4ZZ -0.00001 0.00018 -0.00023 -0.00007 0.00029 141 4XY 0.00004 -0.00045 0.00063 0.00036 0.00118 142 4XZ 0.00020 -0.00026 0.00013 0.00012 -0.00131 143 4YZ -0.00040 0.00085 -0.00113 -0.00052 -0.00066 144 14 H 1S 0.00118 -0.00514 0.00242 0.00409 -0.00476 145 2S 0.00250 -0.00492 -0.00766 0.00296 0.00612 146 15 H 1S -0.00121 0.00388 -0.00601 -0.00239 0.00496 147 2S 0.00018 0.00191 -0.00401 0.00128 0.00845 148 16 C 1S -0.00245 0.00460 -0.00762 -0.00306 -0.00025 149 2S 0.00514 -0.01127 0.01914 0.00480 0.00323 150 2PX 0.00872 -0.02396 0.02030 0.01956 0.03045 151 2PY 0.00068 -0.00382 0.00908 -0.00272 -0.01029 152 2PZ -0.00120 0.00273 0.00302 -0.00368 -0.02005 153 3S 0.00103 -0.00589 0.03726 0.01997 -0.03192 154 3PX 0.00849 -0.01449 -0.00298 0.01538 0.02989 155 3PY 0.00329 -0.00186 0.00135 -0.00421 0.00057 156 3PZ -0.00275 0.00743 -0.01379 0.00512 -0.01094 157 4XX -0.00169 0.00304 -0.00674 -0.00221 0.00056 158 4YY 0.00008 -0.00071 0.00287 0.00049 -0.00101 159 4ZZ 0.00037 -0.00138 0.00318 0.00088 0.00126 160 4XY -0.00059 0.00133 -0.00183 -0.00112 -0.00041 161 4XZ -0.00037 0.00060 0.00088 -0.00060 -0.00154 162 4YZ 0.00027 -0.00076 0.00153 0.00056 0.00047 163 17 H 1S 0.00248 -0.00765 0.01862 0.00256 -0.00726 164 2S 0.00277 -0.01033 0.01187 -0.00369 0.00889 165 18 C 1S 0.00108 -0.00400 0.00536 0.00281 0.00207 166 2S -0.00458 0.00941 -0.01262 -0.00694 -0.00735 167 2PX -0.00443 0.00982 -0.00574 -0.00947 -0.01149 168 2PY -0.00203 0.00747 -0.01021 -0.00463 -0.00329 169 2PZ -0.00214 0.00831 -0.01714 -0.00483 -0.00181 170 3S 0.00432 0.00079 -0.03024 0.00151 0.01870 171 3PX 0.00177 0.00049 -0.00755 -0.00278 0.00429 172 3PY -0.00372 0.00851 -0.01479 -0.00549 -0.00538 173 3PZ 0.00158 0.00161 -0.01791 0.00000 0.01019 174 4XX 0.00037 -0.00073 0.00114 0.00085 0.00099 175 4YY -0.00029 0.00011 -0.00030 -0.00008 -0.00051 176 4ZZ -0.00033 0.00039 -0.00033 -0.00014 -0.00030 177 4XY 0.00017 -0.00024 0.00041 0.00017 0.00043 178 4XZ -0.00015 0.00074 -0.00145 -0.00074 -0.00077 179 4YZ -0.00024 0.00057 -0.00068 -0.00070 -0.00135 180 19 H 1S 0.00050 -0.00114 -0.00024 0.00159 0.00218 181 2S 0.00277 -0.00509 0.00471 0.00463 0.00807 182 20 C 1S 0.00069 -0.00170 0.00091 0.00147 0.00224 183 2S -0.00152 0.00360 -0.00510 -0.00541 -0.00538 184 2PX -0.00433 0.01273 -0.01091 -0.01213 -0.01637 185 2PY -0.00133 0.00494 -0.00199 -0.00512 -0.00616 186 2PZ 0.00252 -0.00757 0.01001 0.00741 0.01139 187 3S -0.00018 0.00116 0.00801 0.00347 -0.00030 188 3PX -0.00468 0.01171 -0.01006 -0.01370 -0.01512 189 3PY 0.00017 -0.00058 0.00864 0.00966 -0.00136 190 3PZ 0.00211 -0.00623 0.01036 0.00367 0.00884 191 4XX 0.00044 -0.00065 0.00049 0.00047 0.00085 192 4YY 0.00011 -0.00016 0.00016 -0.00010 -0.00008 193 4ZZ -0.00010 0.00051 -0.00115 -0.00095 -0.00056 194 4XY 0.00014 -0.00030 0.00060 0.00024 -0.00034 195 4XZ -0.00008 -0.00009 -0.00045 -0.00002 -0.00071 196 4YZ -0.00022 0.00053 -0.00049 -0.00046 -0.00036 197 21 H 1S 0.00062 -0.00274 0.00200 0.00276 0.00283 198 2S 0.00158 -0.00497 0.00537 0.00815 0.00158 199 22 C 1S -0.00010 0.00088 -0.00047 0.00002 0.00019 200 2S 0.00067 -0.00293 0.00136 0.00221 0.00050 201 2PX -0.00367 0.00671 -0.01201 -0.00882 -0.01455 202 2PY -0.00012 -0.00126 0.00080 0.00031 0.00095 203 2PZ 0.00521 -0.01082 0.01134 0.01272 0.02127 204 3S -0.00396 0.00485 -0.00248 -0.01225 -0.01156 205 3PX -0.00534 0.00996 -0.01301 -0.01588 -0.01820 206 3PY -0.00180 0.00341 -0.00275 -0.00638 -0.00549 207 3PZ 0.00248 -0.00563 0.01168 0.00568 0.01010 208 4XX -0.00011 0.00042 -0.00036 -0.00038 -0.00050 209 4YY -0.00005 0.00016 -0.00040 -0.00003 -0.00022 210 4ZZ 0.00007 -0.00030 0.00037 0.00052 0.00049 211 4XY -0.00020 0.00047 -0.00013 -0.00040 -0.00047 212 4XZ -0.00005 0.00010 -0.00007 -0.00023 -0.00015 213 4YZ -0.00019 0.00066 -0.00103 -0.00047 -0.00030 214 23 H 1S -0.00066 0.00218 -0.00085 -0.00174 -0.00228 215 2S -0.00264 0.00708 -0.00656 -0.00761 -0.00704 51 52 53 54 55 51 3S 0.23057 52 3PX -0.01290 0.03780 53 3PY -0.05837 0.00410 0.03579 54 3PZ 0.00569 -0.02500 -0.00212 0.06948 55 4XX -0.00452 0.00160 0.00419 -0.00088 0.00218 56 4YY -0.00765 -0.00132 -0.00252 0.00139 -0.00130 57 4ZZ -0.00842 0.00068 0.00453 -0.00065 0.00099 58 4XY -0.00154 0.00455 0.00119 -0.00267 0.00023 59 4XZ 0.00378 -0.00081 -0.00014 0.00131 0.00019 60 4YZ -0.00023 -0.00233 0.00060 0.00776 0.00034 61 5 C 1S 0.00238 0.00320 0.00308 0.00087 -0.00267 62 2S 0.01972 0.00192 -0.01652 0.00473 0.00362 63 2PX -0.10467 0.00184 0.04642 -0.03145 0.00834 64 2PY 0.07027 0.01853 0.01977 0.01096 0.00548 65 2PZ -0.07343 -0.02541 0.03921 0.01768 -0.00383 66 3S -0.01354 -0.00012 0.00558 -0.01344 0.00520 67 3PX -0.01541 0.00068 0.00703 -0.01031 0.00279 68 3PY 0.01317 0.00706 0.00224 0.01165 0.00031 69 3PZ -0.01505 -0.01377 0.01124 0.01227 -0.00447 70 4XX 0.00406 -0.00133 0.00034 0.00187 0.00016 71 4YY -0.00307 -0.00028 -0.00017 0.00056 -0.00037 72 4ZZ 0.00097 0.00121 0.00045 -0.00252 -0.00002 73 4XY -0.00900 -0.00090 0.00351 -0.00275 0.00034 74 4XZ 0.00445 0.00085 -0.00082 -0.00122 0.00027 75 4YZ -0.00517 -0.00198 0.00173 0.00063 0.00055 76 6 C 1S 0.00332 0.00251 0.00669 -0.00022 0.00058 77 2S -0.01783 -0.00829 -0.00926 -0.00245 -0.00125 78 2PX 0.05057 0.02528 -0.01095 0.01114 0.00393 79 2PY -0.05266 -0.01027 -0.02346 -0.00436 -0.00265 80 2PZ 0.02165 0.01061 0.00414 0.01047 -0.00601 81 3S -0.00892 -0.01579 -0.00980 0.00647 -0.00272 82 3PX 0.01523 0.01169 -0.00387 0.00585 0.00240 83 3PY -0.01945 0.00248 -0.00827 0.00761 -0.00107 84 3PZ 0.00363 0.00799 0.00441 -0.00145 -0.00412 85 4XX 0.00156 0.00071 0.00075 0.00053 0.00002 86 4YY 0.00010 0.00007 -0.00035 0.00011 0.00010 87 4ZZ 0.00119 0.00032 0.00037 -0.00010 0.00003 88 4XY -0.00566 -0.00080 0.00244 -0.00161 0.00036 89 4XZ 0.00089 0.00052 -0.00022 0.00025 0.00004 90 4YZ -0.00380 -0.00142 0.00192 0.00032 -0.00017 91 7 H 1S 0.03310 -0.01546 0.00140 -0.00371 0.00143 92 2S 0.03025 -0.01893 0.00077 -0.00566 0.00150 93 8 H 1S -0.03407 0.00961 0.02533 0.00322 0.00245 94 2S -0.03171 0.01051 0.02067 0.00046 0.00053 95 9 H 1S -0.03983 -0.00388 0.03219 -0.00800 0.00620 96 2S -0.04150 -0.00450 0.03011 -0.01013 0.00582 97 10 H 1S 0.04731 0.01616 -0.00570 0.01019 0.00007 98 2S 0.04719 0.01877 -0.00939 0.01288 0.00012 99 11 O 1S 0.03061 -0.00087 0.00486 -0.00015 0.00601 100 2S -0.08087 -0.00047 -0.03294 0.00029 -0.01318 101 2PX -0.03211 0.11058 0.01665 -0.04599 0.00859 102 2PY -0.14036 -0.00081 0.03711 0.01664 0.02049 103 2PZ 0.01706 -0.04682 -0.00571 0.16836 -0.00085 104 3S -0.13618 -0.00272 -0.04178 0.00794 -0.01094 105 3PX -0.01885 0.07018 0.01200 -0.02917 0.00569 106 3PY -0.07312 -0.00058 0.02135 0.00886 0.01069 107 3PZ 0.00994 -0.02919 -0.00390 0.10601 -0.00014 108 4XX -0.00130 -0.00039 0.00251 -0.00011 0.00060 109 4YY 0.01437 0.00078 -0.00256 -0.00224 -0.00118 110 4ZZ -0.00174 0.00002 0.00216 0.00122 0.00045 111 4XY 0.00243 -0.00693 -0.00079 0.00313 -0.00044 112 4XZ 0.00015 0.00088 0.00051 -0.00120 0.00015 113 4YZ -0.00199 0.00325 0.00069 -0.01086 0.00019 114 12 O 1S -0.00237 -0.00029 0.00116 -0.00035 0.00013 115 2S 0.00346 0.00067 0.00269 0.00004 -0.00036 116 2PX 0.00883 0.02909 -0.00010 0.02005 -0.00079 117 2PY 0.00202 0.00059 0.02183 -0.00262 -0.00088 118 2PZ 0.00461 0.02178 -0.00473 0.01209 0.00105 119 3S -0.00756 0.00052 -0.00859 -0.00016 -0.00066 120 3PX 0.00723 0.02115 0.00062 0.01445 -0.00066 121 3PY -0.00177 0.00054 0.00976 -0.00101 -0.00074 122 3PZ 0.00498 0.01550 -0.00628 0.00881 0.00065 123 4XX 0.00066 -0.00014 -0.00013 -0.00010 0.00003 124 4YY 0.00020 -0.00002 0.00187 -0.00010 -0.00001 125 4ZZ 0.00041 0.00019 -0.00018 0.00008 -0.00003 126 4XY 0.00016 0.00074 -0.00001 0.00070 -0.00004 127 4XZ 0.00040 0.00000 0.00001 0.00007 0.00000 128 4YZ -0.00019 0.00075 0.00040 0.00023 0.00007 129 13 C 1S -0.00103 0.00088 -0.00241 0.00170 0.00026 130 2S 0.00125 0.00224 0.00352 -0.00290 -0.00090 131 2PX -0.00144 0.00138 0.00857 -0.00311 -0.00040 132 2PY -0.01883 0.00858 0.01573 0.00182 -0.00089 133 2PZ 0.00430 -0.00179 -0.01579 0.00491 0.00145 134 3S 0.00198 0.00050 0.00457 -0.00238 -0.00008 135 3PX -0.00189 0.00508 0.00364 -0.00581 -0.00012 136 3PY -0.01072 0.00569 0.00850 0.00248 -0.00058 137 3PZ 0.00824 0.00029 -0.01299 -0.00155 0.00085 138 4XX 0.00030 -0.00015 -0.00059 0.00051 -0.00001 139 4YY 0.00031 0.00010 0.00015 -0.00024 -0.00010 140 4ZZ -0.00015 0.00002 -0.00006 -0.00018 0.00017 141 4XY -0.00022 0.00028 -0.00019 0.00043 0.00014 142 4XZ 0.00035 -0.00006 0.00025 -0.00021 -0.00025 143 4YZ 0.00117 -0.00056 -0.00066 -0.00008 -0.00003 144 14 H 1S 0.00119 -0.00007 0.00120 0.00009 -0.00079 145 2S -0.00278 -0.00353 0.00337 0.00475 -0.00162 146 15 H 1S 0.00049 -0.00015 -0.00712 0.00245 0.00120 147 2S -0.00558 0.00069 -0.00138 0.00206 0.00220 148 16 C 1S 0.00956 -0.00450 -0.00420 0.00276 -0.00133 149 2S -0.01391 0.01113 0.01101 -0.00563 0.00196 150 2PX -0.02857 0.01096 0.02371 0.00660 0.00756 151 2PY 0.00279 0.00695 0.00304 -0.00156 -0.00016 152 2PZ -0.00462 0.00499 0.01998 -0.00066 -0.00539 153 3S -0.00366 0.02057 0.00352 -0.02407 0.00200 154 3PX -0.01232 -0.00140 0.00589 0.01268 0.00336 155 3PY -0.00050 0.00454 0.00486 0.00271 0.00034 156 3PZ 0.00221 -0.00044 0.00732 0.00276 -0.00318 157 4XX 0.00182 -0.00155 -0.00067 0.00136 0.00024 158 4YY 0.00002 0.00067 0.00051 -0.00075 -0.00022 159 4ZZ -0.00112 0.00052 -0.00007 0.00001 0.00006 160 4XY 0.00177 -0.00075 -0.00063 0.00011 -0.00010 161 4XZ 0.00205 -0.00010 -0.00140 -0.00072 -0.00047 162 4YZ -0.00034 0.00018 -0.00069 -0.00024 0.00006 163 17 H 1S -0.00402 0.00875 0.00799 -0.00416 -0.00052 164 2S -0.00399 -0.00360 0.00093 0.00272 -0.00195 165 18 C 1S 0.00288 -0.00185 0.00062 -0.00233 0.00046 166 2S 0.01133 -0.00512 -0.00810 -0.00070 -0.00115 167 2PX 0.02952 -0.00712 -0.03177 -0.01060 -0.00255 168 2PY -0.00052 0.00257 -0.00503 0.00009 -0.00067 169 2PZ -0.01079 -0.00385 0.01106 0.00506 0.00043 170 3S 0.00063 -0.01058 -0.00750 0.01646 -0.00111 171 3PX 0.01384 -0.00486 -0.01767 0.00143 -0.00175 172 3PY 0.00542 -0.00183 -0.00222 0.00056 -0.00014 173 3PZ -0.01286 -0.00461 0.01159 0.00998 0.00111 174 4XX -0.00087 0.00037 0.00007 -0.00017 0.00020 175 4YY 0.00040 0.00001 0.00013 0.00004 -0.00004 176 4ZZ -0.00021 0.00016 0.00046 0.00014 -0.00012 177 4XY -0.00042 -0.00001 0.00011 0.00002 0.00011 178 4XZ 0.00053 -0.00009 -0.00017 0.00001 -0.00016 179 4YZ 0.00159 -0.00051 -0.00094 -0.00077 -0.00019 180 19 H 1S -0.00484 0.00352 0.00391 0.00282 0.00009 181 2S -0.00936 0.00438 0.00612 0.00447 0.00024 182 20 C 1S -0.00118 -0.00176 0.00087 -0.00012 0.00028 183 2S 0.00636 0.00031 -0.00346 0.00026 -0.00024 184 2PX 0.01838 -0.01101 0.00789 -0.01194 0.00020 185 2PY 0.00508 -0.00159 0.00567 -0.00383 0.00007 186 2PZ 0.00049 -0.00149 -0.01176 0.00323 -0.00041 187 3S 0.00448 0.00444 -0.00037 0.00191 -0.00043 188 3PX 0.01276 -0.00569 0.00575 -0.00713 0.00008 189 3PY 0.00026 0.00112 -0.00074 -0.00169 -0.00041 190 3PZ -0.00115 0.00203 -0.00728 0.00264 -0.00056 191 4XX -0.00192 0.00055 0.00121 0.00054 0.00018 192 4YY 0.00010 -0.00015 -0.00021 -0.00016 -0.00012 193 4ZZ 0.00134 -0.00064 -0.00052 -0.00044 0.00002 194 4XY -0.00012 0.00006 0.00013 -0.00042 -0.00003 195 4XZ 0.00058 0.00005 -0.00081 0.00003 -0.00018 196 4YZ 0.00057 -0.00007 0.00016 -0.00010 0.00003 197 21 H 1S 0.00041 -0.00014 -0.00633 0.00186 -0.00051 198 2S -0.00252 -0.00142 -0.00722 0.00000 -0.00065 199 22 C 1S -0.00201 0.00143 -0.00028 -0.00040 -0.00006 200 2S -0.00255 0.00101 0.00039 0.00277 -0.00004 201 2PX 0.01671 0.00053 -0.01328 -0.00300 -0.00217 202 2PY 0.00220 -0.00461 0.00542 0.00115 0.00049 203 2PZ -0.03319 0.01059 0.01465 0.01470 0.00262 204 3S 0.00648 0.00200 0.00187 -0.00246 0.00069 205 3PX 0.01921 -0.00174 -0.00994 -0.00654 -0.00162 206 3PY 0.00556 -0.00207 0.00250 -0.00265 0.00052 207 3PZ -0.01984 0.00682 0.01086 0.00563 0.00223 208 4XX 0.00031 -0.00010 0.00029 -0.00039 0.00001 209 4YY 0.00019 -0.00028 -0.00018 -0.00004 -0.00004 210 4ZZ -0.00028 0.00018 -0.00040 0.00019 -0.00004 211 4XY 0.00146 -0.00056 -0.00125 -0.00063 -0.00013 212 4XZ -0.00004 0.00026 -0.00014 0.00014 -0.00004 213 4YZ -0.00015 -0.00037 0.00070 -0.00003 0.00003 214 23 H 1S 0.00398 -0.00245 -0.00230 -0.00329 -0.00030 215 2S 0.00917 -0.00425 -0.00353 -0.00550 -0.00041 56 57 58 59 60 56 4YY 0.00230 57 4ZZ -0.00066 0.00168 58 4XY 0.00001 -0.00037 0.00420 59 4XZ -0.00051 0.00029 -0.00037 0.00060 60 4YZ 0.00006 -0.00025 0.00123 0.00012 0.00277 61 5 C 1S 0.00087 -0.00103 0.00677 -0.00361 0.00396 62 2S -0.00254 0.00087 -0.01337 0.00649 -0.00766 63 2PX 0.00184 -0.00243 0.01087 -0.00286 0.01177 64 2PY -0.01286 0.00324 -0.00642 0.00645 -0.00315 65 2PZ 0.00172 0.00823 0.01307 0.00209 -0.00125 66 3S -0.00474 0.00669 -0.02753 0.00708 -0.01781 67 3PX 0.00133 -0.00456 0.00472 -0.00181 0.00705 68 3PY -0.00192 -0.00053 -0.00006 0.00163 0.00043 69 3PZ 0.00105 0.00406 0.00696 0.00157 -0.00248 70 4XX -0.00041 0.00005 0.00011 0.00024 0.00023 71 4YY 0.00060 -0.00027 0.00031 -0.00023 0.00017 72 4ZZ -0.00010 -0.00005 0.00036 -0.00015 -0.00001 73 4XY -0.00007 0.00057 0.00057 0.00007 -0.00018 74 4XZ -0.00045 -0.00004 -0.00012 0.00034 -0.00018 75 4YZ 0.00001 -0.00003 -0.00026 -0.00001 0.00070 76 6 C 1S -0.00176 0.00064 0.00000 0.00052 0.00016 77 2S 0.00388 -0.00126 0.00008 -0.00117 -0.00029 78 2PX -0.00097 -0.00404 -0.00317 -0.00133 0.00635 79 2PY 0.00919 -0.00236 -0.00194 -0.00156 -0.00118 80 2PZ -0.00085 0.00706 0.00663 0.00229 -0.00828 81 3S 0.00441 -0.00365 0.00694 -0.00237 0.00404 82 3PX 0.00040 -0.00272 -0.00203 -0.00086 0.00466 83 3PY 0.00327 -0.00195 0.00495 -0.00108 0.00382 84 3PZ -0.00010 0.00460 0.00572 0.00125 -0.00596 85 4XX -0.00030 0.00010 0.00013 0.00005 -0.00001 86 4YY 0.00007 0.00000 -0.00026 0.00013 -0.00015 87 4ZZ -0.00016 -0.00001 0.00003 0.00000 0.00011 88 4XY 0.00007 -0.00013 0.00040 -0.00009 0.00048 89 4XZ -0.00011 0.00000 0.00000 0.00001 0.00009 90 4YZ 0.00008 0.00033 0.00056 0.00009 -0.00012 91 7 H 1S -0.00210 0.00005 0.00069 -0.00031 -0.00060 92 2S -0.00269 0.00024 0.00223 -0.00002 0.00003 93 8 H 1S -0.00288 0.00529 -0.00293 0.00641 0.00267 94 2S -0.00209 0.00596 -0.00754 0.00477 -0.00204 95 9 H 1S -0.00407 0.00282 0.00190 0.00389 0.00116 96 2S -0.00339 0.00257 0.00789 0.00194 0.00478 97 10 H 1S -0.00236 0.00042 -0.00078 0.00028 -0.00013 98 2S -0.00303 0.00077 -0.00292 0.00075 -0.00101 99 11 O 1S -0.01322 0.00465 -0.00171 0.00138 0.00155 100 2S 0.02445 -0.01030 0.00373 -0.00308 -0.00315 101 2PX -0.00497 -0.00091 0.04806 -0.00381 0.01051 102 2PY -0.00767 0.01800 -0.00574 0.00393 0.00404 103 2PZ 0.00475 -0.00628 0.01075 0.00241 0.03692 104 3S 0.02839 -0.00756 0.00178 -0.00324 -0.00252 105 3PX -0.00330 -0.00103 0.03442 -0.00267 0.00816 106 3PY -0.00384 0.00916 -0.00305 0.00230 0.00217 107 3PZ 0.00308 -0.00423 0.00837 0.00150 0.02543 108 4XX -0.00065 0.00050 -0.00026 0.00008 0.00005 109 4YY -0.00001 -0.00120 0.00046 -0.00012 -0.00039 110 4ZZ -0.00046 0.00045 0.00005 0.00009 0.00032 111 4XY 0.00029 -0.00011 -0.00172 0.00016 -0.00003 112 4XZ -0.00024 0.00013 0.00013 0.00003 -0.00013 113 4YZ -0.00028 0.00035 -0.00004 -0.00019 -0.00176 114 12 O 1S -0.00036 0.00009 -0.00001 -0.00002 0.00004 115 2S 0.00121 -0.00007 0.00007 -0.00009 -0.00020 116 2PX -0.00090 0.00190 0.00093 0.00071 -0.00329 117 2PY 0.00262 0.00095 0.00075 -0.00019 -0.00113 118 2PZ 0.00084 -0.00235 -0.00251 -0.00102 0.00382 119 3S 0.00190 0.00002 0.00006 -0.00020 0.00044 120 3PX -0.00066 0.00147 0.00034 0.00056 -0.00280 121 3PY 0.00177 0.00066 0.00045 -0.00012 -0.00069 122 3PZ 0.00071 -0.00183 -0.00218 -0.00081 0.00286 123 4XX -0.00008 -0.00006 -0.00004 0.00000 0.00000 124 4YY 0.00007 0.00008 0.00003 0.00000 -0.00007 125 4ZZ -0.00003 -0.00003 0.00001 -0.00001 -0.00004 126 4XY -0.00002 0.00005 0.00008 0.00002 -0.00009 127 4XZ -0.00005 0.00003 0.00003 0.00001 -0.00005 128 4YZ 0.00001 -0.00008 -0.00006 -0.00004 0.00015 129 13 C 1S -0.00013 -0.00022 0.00027 0.00009 -0.00022 130 2S 0.00012 0.00070 -0.00050 0.00004 0.00068 131 2PX 0.00008 0.00017 -0.00020 -0.00133 0.00013 132 2PY -0.00046 0.00095 -0.00096 -0.00027 -0.00079 133 2PZ -0.00044 -0.00169 0.00100 -0.00059 -0.00047 134 3S -0.00093 0.00132 -0.00294 0.00082 0.00132 135 3PX 0.00031 -0.00038 0.00039 -0.00116 -0.00010 136 3PY -0.00036 0.00112 -0.00177 0.00036 -0.00056 137 3PZ 0.00025 -0.00185 0.00029 -0.00069 0.00111 138 4XX -0.00001 -0.00006 0.00006 -0.00003 0.00003 139 4YY 0.00003 0.00007 -0.00004 0.00005 0.00008 140 4ZZ -0.00005 -0.00007 0.00005 -0.00004 -0.00011 141 4XY -0.00006 -0.00007 0.00005 -0.00011 -0.00016 142 4XZ 0.00005 0.00015 -0.00012 0.00006 0.00019 143 4YZ 0.00003 -0.00002 0.00000 0.00009 0.00014 144 14 H 1S 0.00007 0.00033 -0.00012 -0.00058 0.00006 145 2S -0.00013 0.00174 0.00065 0.00025 -0.00138 146 15 H 1S -0.00046 -0.00081 0.00054 0.00007 -0.00061 147 2S -0.00070 -0.00108 0.00131 -0.00043 -0.00200 148 16 C 1S -0.00001 -0.00002 -0.00045 0.00081 0.00093 149 2S -0.00058 -0.00009 0.00051 -0.00164 -0.00197 150 2PX -0.00318 -0.00226 0.00157 -0.00360 -0.00585 151 2PY 0.00025 -0.00022 0.00035 -0.00048 0.00129 152 2PZ 0.00138 0.00266 -0.00155 0.00140 0.00369 153 3S -0.00021 -0.00186 0.00356 -0.00307 -0.00229 154 3PX -0.00094 -0.00180 -0.00089 -0.00217 -0.00200 155 3PY -0.00092 0.00049 0.00195 -0.00003 0.00078 156 3PZ 0.00101 0.00085 0.00169 0.00077 0.00338 157 4XX -0.00015 -0.00019 0.00036 0.00004 0.00017 158 4YY 0.00014 0.00008 -0.00015 -0.00005 0.00002 159 4ZZ -0.00008 0.00013 -0.00019 0.00009 -0.00018 160 4XY -0.00008 0.00007 -0.00008 0.00014 0.00016 161 4XZ 0.00016 0.00010 -0.00014 0.00001 0.00014 162 4YZ 0.00009 -0.00009 0.00002 -0.00009 -0.00012 163 17 H 1S 0.00053 0.00020 -0.00047 -0.00078 0.00035 164 2S 0.00213 0.00060 -0.00562 0.00027 0.00058 165 18 C 1S -0.00019 -0.00016 0.00000 -0.00001 -0.00036 166 2S 0.00034 -0.00019 0.00056 0.00031 0.00093 167 2PX 0.00120 0.00021 -0.00034 0.00074 0.00135 168 2PY 0.00065 0.00032 0.00013 0.00060 0.00073 169 2PZ 0.00005 0.00010 0.00063 0.00087 0.00114 170 3S 0.00068 -0.00048 -0.00037 0.00003 0.00179 171 3PX 0.00070 0.00022 -0.00066 0.00027 0.00116 172 3PY 0.00022 -0.00019 0.00109 0.00037 0.00144 173 3PZ -0.00018 -0.00025 -0.00015 0.00027 0.00065 174 4XX -0.00004 -0.00005 0.00002 -0.00009 -0.00023 175 4YY 0.00001 -0.00002 0.00002 -0.00003 0.00006 176 4ZZ 0.00003 0.00008 -0.00004 0.00007 0.00009 177 4XY 0.00000 -0.00004 0.00000 -0.00003 -0.00006 178 4XZ 0.00005 0.00005 0.00003 0.00004 0.00016 179 4YZ 0.00010 0.00004 0.00001 0.00007 0.00022 180 19 H 1S -0.00016 0.00000 0.00004 -0.00029 -0.00041 181 2S -0.00027 0.00024 -0.00082 -0.00028 -0.00088 182 20 C 1S 0.00021 -0.00016 0.00012 -0.00024 -0.00042 183 2S -0.00013 0.00045 -0.00015 0.00057 0.00085 184 2PX -0.00009 0.00045 -0.00022 0.00137 0.00198 185 2PY 0.00022 0.00042 -0.00037 0.00061 0.00087 186 2PZ 0.00100 -0.00041 0.00000 -0.00049 -0.00091 187 3S 0.00039 0.00003 -0.00008 0.00031 0.00176 188 3PX -0.00046 0.00060 -0.00008 0.00151 0.00240 189 3PY 0.00098 -0.00072 0.00026 -0.00046 0.00073 190 3PZ 0.00056 0.00015 -0.00019 -0.00031 -0.00147 191 4XX -0.00007 -0.00004 -0.00003 -0.00007 -0.00019 192 4YY 0.00003 0.00007 -0.00004 0.00003 0.00002 193 4ZZ -0.00003 -0.00001 0.00004 0.00002 0.00006 194 4XY 0.00008 0.00000 0.00000 -0.00002 0.00001 195 4XZ 0.00005 0.00004 0.00003 0.00001 0.00016 196 4YZ -0.00004 0.00002 0.00001 0.00005 0.00006 197 21 H 1S 0.00018 -0.00006 0.00007 -0.00015 -0.00016 198 2S 0.00070 -0.00068 -0.00003 -0.00069 0.00005 199 22 C 1S 0.00008 0.00013 -0.00013 0.00013 0.00000 200 2S -0.00018 -0.00025 0.00009 -0.00035 -0.00007 201 2PX 0.00014 0.00062 0.00046 0.00049 0.00227 202 2PY -0.00044 -0.00037 0.00016 -0.00031 -0.00023 203 2PZ -0.00086 -0.00060 -0.00038 -0.00113 -0.00308 204 3S -0.00108 0.00010 0.00136 0.00024 0.00063 205 3PX -0.00018 0.00081 0.00101 0.00089 0.00212 206 3PY -0.00055 -0.00001 0.00070 0.00011 0.00023 207 3PZ -0.00092 -0.00037 -0.00030 -0.00060 -0.00247 208 4XX -0.00001 0.00004 -0.00004 0.00006 0.00004 209 4YY 0.00002 -0.00001 0.00004 0.00001 0.00004 210 4ZZ 0.00005 0.00000 -0.00004 -0.00001 -0.00004 211 4XY 0.00008 0.00001 -0.00004 0.00005 0.00006 212 4XZ 0.00000 0.00003 0.00001 0.00003 0.00005 213 4YZ -0.00001 0.00002 0.00003 0.00008 0.00008 214 23 H 1S 0.00038 0.00007 -0.00010 0.00036 0.00039 215 2S 0.00022 0.00031 0.00020 0.00077 0.00081 61 62 63 64 65 61 5 C 1S 2.05474 62 2S -0.06582 0.33188 63 2PX -0.00165 0.00042 0.38928 64 2PY -0.00110 0.00082 0.00513 0.44130 65 2PZ -0.00071 -0.00105 0.04673 0.00299 0.34624 66 3S -0.19684 0.31738 -0.04154 0.07461 -0.01730 67 3PX 0.00536 0.00151 0.17586 -0.01115 -0.02465 68 3PY -0.00048 0.00852 -0.00892 0.11984 -0.00368 69 3PZ 0.00183 0.00352 -0.02455 -0.00567 0.19711 70 4XX -0.01707 -0.00430 0.00007 0.01301 0.00369 71 4YY -0.01822 -0.00059 0.00199 -0.01151 0.00164 72 4ZZ -0.01375 -0.01105 0.00145 0.00544 -0.00267 73 4XY -0.00176 0.00327 0.01067 0.00124 0.01422 74 4XZ -0.00419 0.00844 0.00228 0.00950 -0.00060 75 4YZ -0.00115 0.00222 0.01424 0.00106 -0.00247 76 6 C 1S 0.01884 -0.03851 0.00047 0.08534 0.00050 77 2S -0.03855 0.06897 0.00163 -0.17143 -0.00004 78 2PX 0.00224 -0.00177 0.10903 0.00374 -0.12184 79 2PY -0.08580 0.17210 0.00641 -0.32441 -0.00005 80 2PZ 0.00033 0.00004 -0.12136 -0.00406 0.21818 81 3S 0.01977 -0.01122 -0.01575 -0.13102 -0.00567 82 3PX -0.00555 0.00469 0.06859 -0.01277 -0.08241 83 3PY -0.00336 0.01901 0.01747 -0.09241 0.00518 84 3PZ -0.00298 0.00025 -0.08144 -0.01024 0.14546 85 4XX 0.00305 -0.00688 -0.00101 0.01093 0.00162 86 4YY -0.00588 0.01039 0.00001 -0.00548 -0.00014 87 4ZZ 0.00249 -0.00547 0.00125 0.00875 -0.00111 88 4XY -0.00003 -0.00015 0.01413 0.00184 0.00050 89 4XZ 0.00082 -0.00187 0.00036 0.00279 -0.00102 90 4YZ -0.00008 -0.00005 0.00030 0.00081 0.01388 91 7 H 1S -0.00001 -0.00039 -0.00403 -0.00520 0.00640 92 2S 0.00338 -0.00770 -0.00586 -0.00031 0.01904 93 8 H 1S -0.00518 0.01273 -0.02196 0.00777 -0.00607 94 2S -0.01121 0.02449 -0.05587 0.02099 -0.00893 95 9 H 1S -0.06134 0.11759 0.19143 0.14552 0.12076 96 2S -0.01044 0.02222 0.16596 0.10722 0.10402 97 10 H 1S 0.01326 -0.02747 -0.01431 0.04180 -0.01190 98 2S 0.01497 -0.02718 -0.03448 0.06928 -0.02422 99 11 O 1S -0.00271 0.00596 -0.00197 0.01109 -0.00250 100 2S 0.00772 -0.01601 0.00903 -0.02545 0.00970 101 2PX 0.02672 -0.05563 0.04325 -0.06422 0.04470 102 2PY -0.01443 0.02593 -0.03193 0.04194 -0.02662 103 2PZ 0.01815 -0.03346 0.04661 -0.04845 -0.00359 104 3S 0.00065 -0.00122 -0.01760 -0.05893 -0.00851 105 3PX 0.02200 -0.04696 0.03708 -0.05486 0.04503 106 3PY -0.00658 0.01197 -0.01150 0.03437 -0.01392 107 3PZ 0.01433 -0.02761 0.04406 -0.04139 -0.00861 108 4XX 0.00022 -0.00036 0.00222 0.00191 0.00075 109 4YY 0.00065 -0.00114 0.00061 0.00141 -0.00001 110 4ZZ 0.00022 -0.00058 0.00050 0.00098 0.00163 111 4XY 0.00018 -0.00021 0.00200 -0.00084 0.00221 112 4XZ -0.00003 0.00024 0.00019 0.00128 0.00042 113 4YZ -0.00004 -0.00019 0.00198 -0.00045 0.00025 114 12 O 1S 0.00120 -0.00278 0.00140 0.00566 -0.00009 115 2S -0.00274 0.00601 -0.00267 -0.01170 0.00149 116 2PX -0.00836 0.01538 -0.03110 -0.02448 0.05127 117 2PY -0.00789 0.01957 -0.01645 -0.03379 0.01825 118 2PZ -0.00759 0.01405 0.04681 -0.03152 -0.06372 119 3S -0.00696 0.01483 -0.00950 -0.04304 -0.00402 120 3PX -0.00640 0.01290 -0.02794 -0.02020 0.03731 121 3PY -0.00564 0.01412 -0.01531 -0.02907 0.01177 122 3PZ -0.00534 0.01084 0.03341 -0.02587 -0.05071 123 4XX 0.00022 -0.00073 0.00102 0.00183 -0.00088 124 4YY 0.00007 -0.00003 -0.00048 0.00087 0.00134 125 4ZZ 0.00011 -0.00050 0.00043 0.00112 0.00052 126 4XY 0.00008 -0.00022 -0.00079 0.00017 0.00191 127 4XZ 0.00021 -0.00041 -0.00059 0.00089 0.00084 128 4YZ 0.00000 0.00006 0.00191 -0.00036 -0.00246 129 13 C 1S -0.00018 0.00161 -0.00271 -0.00056 0.00284 130 2S 0.00111 -0.00324 0.00534 0.00037 -0.00395 131 2PX 0.00257 -0.00969 0.01821 0.00149 -0.01943 132 2PY -0.00110 0.00087 -0.00238 0.00112 -0.00153 133 2PZ 0.00130 -0.00224 0.01041 -0.00097 -0.01049 134 3S -0.00243 0.00099 0.00776 0.00570 -0.02666 135 3PX 0.00026 -0.00493 0.01677 0.00098 -0.01771 136 3PY -0.00234 0.00500 -0.00864 0.00454 -0.00396 137 3PZ -0.00047 -0.00149 0.02164 -0.00203 -0.02661 138 4XX 0.00017 -0.00045 0.00047 -0.00013 -0.00043 139 4YY 0.00010 0.00015 -0.00090 -0.00003 0.00102 140 4ZZ 0.00014 0.00015 0.00018 -0.00013 -0.00063 141 4XY -0.00007 0.00016 -0.00065 0.00027 0.00022 142 4XZ 0.00027 -0.00076 0.00073 0.00024 -0.00008 143 4YZ 0.00004 -0.00007 0.00046 -0.00022 -0.00025 144 14 H 1S 0.00101 -0.00608 0.00745 0.00054 -0.00621 145 2S 0.00446 -0.00638 -0.02041 0.00287 0.03693 146 15 H 1S -0.00051 0.00289 -0.00089 -0.00111 -0.00068 147 2S -0.00056 0.00351 -0.00296 -0.00133 0.00132 148 16 C 1S 0.00034 0.00004 -0.00059 0.00015 0.00195 149 2S -0.00081 0.00157 -0.00353 0.00100 -0.00191 150 2PX -0.00261 0.00574 -0.00092 0.00343 -0.01522 151 2PY 0.00083 -0.00169 0.00304 -0.00202 -0.00091 152 2PZ 0.00112 -0.00388 -0.00165 -0.00180 0.01388 153 3S 0.00080 -0.00506 0.01944 -0.00826 -0.01628 154 3PX -0.00077 0.00147 0.00457 0.00012 -0.01115 155 3PY 0.00208 -0.00397 -0.00687 -0.00307 0.01311 156 3PZ 0.00375 -0.00866 0.00492 -0.00774 0.02268 157 4XX 0.00049 -0.00092 0.00153 -0.00063 0.00047 158 4YY -0.00006 0.00026 -0.00080 0.00018 0.00011 159 4ZZ -0.00033 0.00090 -0.00182 0.00077 -0.00047 160 4XY 0.00001 -0.00003 -0.00041 0.00001 0.00089 161 4XZ 0.00006 -0.00031 -0.00050 0.00011 0.00076 162 4YZ -0.00002 0.00020 -0.00028 0.00017 -0.00042 163 17 H 1S -0.00023 0.00018 -0.00153 0.00051 -0.00062 164 2S -0.00407 0.00875 -0.00654 0.00937 -0.01461 165 18 C 1S -0.00051 0.00151 -0.00172 0.00051 -0.00113 166 2S 0.00144 -0.00337 0.00415 -0.00233 0.00299 167 2PX 0.00132 -0.00312 -0.00548 -0.00052 0.01356 168 2PY 0.00081 -0.00135 0.00320 -0.00087 -0.00021 169 2PZ 0.00081 -0.00172 0.01200 -0.00192 -0.01151 170 3S 0.00221 -0.00548 0.00727 -0.00193 0.00958 171 3PX 0.00115 -0.00283 -0.00584 0.00052 0.01530 172 3PY 0.00201 -0.00405 0.00821 -0.00332 -0.00065 173 3PZ 0.00026 -0.00045 0.01017 -0.00137 -0.01082 174 4XX -0.00009 0.00032 -0.00037 0.00011 -0.00048 175 4YY 0.00011 -0.00019 0.00029 -0.00024 0.00023 176 4ZZ 0.00001 0.00004 -0.00029 -0.00015 0.00049 177 4XY -0.00007 0.00017 0.00009 0.00004 -0.00074 178 4XZ 0.00017 -0.00041 0.00035 -0.00027 0.00089 179 4YZ 0.00016 -0.00034 0.00030 -0.00028 0.00075 180 19 H 1S -0.00001 0.00005 -0.00008 0.00009 0.00099 181 2S -0.00105 0.00221 -0.00472 0.00204 0.00078 182 20 C 1S -0.00003 -0.00023 -0.00055 0.00069 0.00016 183 2S 0.00026 0.00001 -0.00023 -0.00132 0.00222 184 2PX 0.00002 0.00102 0.01075 -0.00399 -0.01443 185 2PY 0.00012 0.00015 0.00018 0.00057 -0.00133 186 2PZ -0.00062 0.00212 -0.01261 0.00297 0.01469 187 3S -0.00110 0.00297 0.00458 -0.00415 -0.00659 188 3PX 0.00029 0.00003 0.01034 -0.00293 -0.01321 189 3PY -0.00033 -0.00022 0.00787 -0.00112 -0.00649 190 3PZ -0.00102 0.00277 -0.01588 0.00329 0.01732 191 4XX -0.00011 0.00012 0.00027 0.00028 -0.00118 192 4YY -0.00004 0.00006 -0.00064 0.00003 0.00095 193 4ZZ 0.00011 -0.00017 0.00008 -0.00016 0.00027 194 4XY -0.00001 -0.00006 0.00040 -0.00005 -0.00048 195 4XZ 0.00026 -0.00062 0.00027 -0.00009 0.00106 196 4YZ 0.00001 -0.00002 0.00008 0.00000 -0.00003 197 21 H 1S -0.00014 0.00034 -0.00275 -0.00010 0.00503 198 2S 0.00023 -0.00114 0.00460 0.00120 -0.00253 199 22 C 1S -0.00021 0.00071 -0.00064 -0.00025 0.00012 200 2S 0.00039 -0.00137 0.00162 -0.00006 0.00057 201 2PX 0.00261 -0.00665 0.00230 -0.00302 0.01486 202 2PY -0.00029 0.00038 0.00052 -0.00048 -0.00178 203 2PZ -0.00209 0.00420 -0.00166 0.00470 -0.01509 204 3S 0.00180 -0.00426 0.00319 0.00019 -0.00286 205 3PX 0.00266 -0.00615 0.00063 -0.00181 0.01358 206 3PY 0.00054 -0.00094 0.00030 -0.00098 -0.00087 207 3PZ -0.00212 0.00412 -0.00108 0.00408 -0.01626 208 4XX -0.00001 0.00013 0.00016 -0.00012 -0.00043 209 4YY 0.00005 -0.00012 0.00030 -0.00017 0.00013 210 4ZZ -0.00007 0.00018 -0.00060 0.00004 0.00075 211 4XY 0.00004 -0.00004 -0.00046 0.00004 0.00070 212 4XZ 0.00003 -0.00007 -0.00014 0.00003 0.00041 213 4YZ 0.00002 0.00000 0.00053 -0.00013 -0.00054 214 23 H 1S 0.00001 0.00043 0.00008 -0.00011 0.00005 215 2S 0.00042 -0.00033 -0.00008 -0.00045 0.00188 66 67 68 69 70 66 3S 0.45107 67 3PX -0.03546 0.09314 68 3PY -0.01302 -0.00377 0.06147 69 3PZ -0.00791 -0.03467 -0.00237 0.12234 70 4XX -0.00146 -0.00063 0.00259 0.00183 0.00082 71 4YY -0.00397 0.00149 -0.00140 0.00104 -0.00027 72 4ZZ -0.00789 0.00063 0.00073 -0.00184 0.00038 73 4XY 0.00413 0.00221 -0.00019 0.00653 0.00008 74 4XZ 0.00847 0.00106 0.00218 -0.00048 0.00025 75 4YZ 0.00206 0.00666 -0.00004 -0.00371 0.00004 76 6 C 1S 0.02015 -0.00564 0.00283 -0.00319 0.00304 77 2S -0.01240 0.00519 -0.01786 0.00094 -0.00688 78 2PX -0.02006 0.06968 -0.01450 -0.08263 -0.00044 79 2PY 0.13710 0.01530 -0.09509 0.00843 -0.01095 80 2PZ 0.00206 -0.08587 -0.01033 0.14458 0.00204 81 3S -0.16348 0.00303 0.04203 -0.00199 -0.00557 82 3PX 0.00295 0.04349 -0.01566 -0.05618 -0.00073 83 3PY -0.03800 0.01544 -0.00702 0.00428 -0.00304 84 3PZ 0.00352 -0.05856 -0.00777 0.09685 0.00092 85 4XX -0.00584 -0.00088 0.00313 0.00069 0.00042 86 4YY 0.01122 0.00018 -0.00247 0.00011 -0.00022 87 4ZZ -0.00331 0.00049 0.00194 -0.00066 0.00032 88 4XY 0.00056 0.00647 -0.00005 -0.00183 0.00005 89 4XZ -0.00390 0.00022 0.00167 -0.00059 0.00004 90 4YZ 0.00088 -0.00188 -0.00008 0.00828 0.00016 91 7 H 1S 0.00438 0.00031 -0.00558 0.00358 0.00026 92 2S -0.01994 -0.00290 0.00417 0.01062 0.00072 93 8 H 1S 0.02810 -0.01871 0.01592 -0.00350 -0.00157 94 2S 0.06292 -0.03734 0.01265 -0.00159 -0.00147 95 9 H 1S 0.11628 0.06845 0.03535 0.04393 0.00432 96 2S 0.00831 0.05826 0.02369 0.03544 0.00452 97 10 H 1S -0.05245 -0.00635 0.01682 -0.00583 0.00113 98 2S -0.02527 -0.01404 0.01520 -0.00943 0.00197 99 11 O 1S 0.00586 0.00541 -0.00045 0.00260 -0.00017 100 2S -0.02329 -0.00487 0.00741 -0.00075 0.00014 101 2PX -0.23491 0.02230 0.02804 0.02734 -0.00334 102 2PY 0.10625 -0.06013 -0.02515 -0.04266 0.00360 103 2PZ -0.19174 0.05145 0.03265 -0.00930 0.00237 104 3S 0.00138 -0.02625 -0.00672 -0.01576 -0.00032 105 3PX -0.17607 0.01862 0.01555 0.02661 -0.00201 106 3PY 0.05704 -0.03027 -0.01012 -0.02373 0.00236 107 3PZ -0.13732 0.04091 0.01801 -0.01140 0.00131 108 4XX 0.00234 0.00025 -0.00068 -0.00026 0.00007 109 4YY -0.00626 0.00366 0.00241 0.00220 -0.00011 110 4ZZ -0.00004 -0.00047 -0.00003 0.00053 0.00005 111 4XY 0.00549 0.00090 -0.00275 0.00088 0.00025 112 4XZ 0.00047 -0.00013 0.00029 0.00026 0.00000 113 4YZ 0.00677 -0.00075 -0.00302 -0.00003 -0.00019 114 12 O 1S -0.00298 -0.00260 0.00314 -0.00237 0.00018 115 2S 0.01569 0.00354 -0.00937 0.00500 -0.00027 116 2PX 0.10409 -0.01901 -0.07635 0.05493 -0.00038 117 2PY 0.08962 -0.02147 -0.04185 0.01388 -0.00008 118 2PZ 0.09579 0.04135 -0.07586 -0.05063 -0.00131 119 3S 0.00523 0.00481 -0.01418 0.00359 -0.00140 120 3PX 0.07791 -0.01644 -0.05495 0.03963 -0.00033 121 3PY 0.05153 -0.01494 -0.02661 0.00974 -0.00034 122 3PZ 0.06480 0.03038 -0.05322 -0.03782 -0.00115 123 4XX -0.00244 0.00063 0.00170 -0.00088 0.00004 124 4YY 0.00464 -0.00133 -0.00150 0.00098 0.00008 125 4ZZ -0.00042 0.00032 0.00018 0.00017 0.00002 126 4XY 0.00319 -0.00058 -0.00249 0.00221 0.00000 127 4XZ -0.00057 -0.00049 0.00040 0.00074 0.00003 128 4YZ 0.00461 0.00161 -0.00325 -0.00240 -0.00001 129 13 C 1S -0.00296 0.00030 0.00088 0.00204 0.00021 130 2S 0.00016 0.00093 -0.00240 -0.00207 -0.00031 131 2PX 0.00255 0.00742 -0.00248 -0.01401 -0.00007 132 2PY 0.02435 -0.00819 -0.00990 -0.00124 -0.00024 133 2PZ -0.01061 0.01113 0.00265 -0.00669 0.00029 134 3S 0.00855 0.00359 -0.00098 -0.01727 -0.00031 135 3PX -0.00017 0.00847 -0.00096 -0.01158 -0.00032 136 3PY 0.02242 -0.00824 -0.00484 -0.00160 -0.00020 137 3PZ -0.01008 0.01704 0.00032 -0.01689 -0.00027 138 4XX -0.00060 0.00046 -0.00011 -0.00028 0.00003 139 4YY -0.00016 -0.00060 -0.00003 0.00070 -0.00003 140 4ZZ 0.00019 0.00017 0.00007 -0.00037 0.00000 141 4XY 0.00006 -0.00007 0.00024 0.00020 -0.00001 142 4XZ -0.00031 0.00013 -0.00030 -0.00011 -0.00001 143 4YZ -0.00118 0.00055 0.00030 -0.00014 0.00002 144 14 H 1S 0.00016 0.00284 -0.00171 -0.00421 0.00005 145 2S 0.00129 -0.01593 -0.00011 0.02376 0.00066 146 15 H 1S -0.00261 0.00202 0.00143 0.00023 0.00010 147 2S 0.00065 0.00002 0.00315 0.00090 0.00027 148 16 C 1S -0.00641 0.00250 0.00134 0.00244 0.00035 149 2S 0.01072 -0.00568 -0.00234 -0.00203 -0.00053 150 2PX 0.02349 -0.00027 0.00388 -0.01249 -0.00067 151 2PY -0.00772 0.00234 -0.00271 -0.00279 -0.00041 152 2PZ 0.00923 -0.01036 -0.01449 0.00733 -0.00023 153 3S -0.00714 0.01041 -0.00386 -0.01022 -0.00158 154 3PX 0.01034 0.00474 -0.00007 -0.00906 -0.00021 155 3PY -0.01491 -0.00413 0.00155 0.00738 -0.00002 156 3PZ -0.01608 -0.00177 -0.00629 0.01321 0.00012 157 4XX -0.00277 0.00125 -0.00006 0.00007 0.00020 158 4YY 0.00076 -0.00062 -0.00027 0.00009 -0.00009 159 4ZZ 0.00191 -0.00096 0.00072 0.00001 -0.00008 160 4XY -0.00058 -0.00018 -0.00014 0.00060 0.00004 161 4XZ -0.00059 -0.00027 -0.00055 0.00082 -0.00001 162 4YZ 0.00009 0.00008 0.00040 -0.00023 -0.00003 163 17 H 1S 0.00429 -0.00301 -0.00412 -0.00190 -0.00063 164 2S 0.02778 -0.00497 -0.00374 -0.01031 -0.00024 165 18 C 1S 0.00187 -0.00040 0.00326 -0.00054 -0.00015 166 2S -0.00911 0.00299 -0.00188 0.00214 0.00037 167 2PX -0.01668 -0.00008 0.00031 0.01347 -0.00002 168 2PY -0.00952 0.00325 -0.00019 0.00159 0.00054 169 2PZ -0.00231 0.00494 0.00196 -0.01135 0.00084 170 3S -0.00974 0.00445 -0.00272 0.00499 0.00081 171 3PX -0.00968 -0.00174 -0.00134 0.01234 0.00004 172 3PY -0.01302 0.00565 -0.00053 -0.00084 0.00046 173 3PZ 0.00186 0.00446 0.00128 -0.01041 0.00069 174 4XX 0.00052 -0.00009 0.00045 -0.00021 -0.00002 175 4YY -0.00023 0.00013 -0.00035 0.00005 -0.00001 176 4ZZ 0.00015 -0.00031 -0.00032 0.00033 0.00000 177 4XY 0.00015 0.00014 0.00035 -0.00059 0.00000 178 4XZ -0.00079 0.00003 -0.00056 0.00058 0.00003 179 4YZ -0.00113 0.00005 -0.00014 0.00055 0.00000 180 19 H 1S 0.00183 -0.00009 -0.00232 0.00097 0.00003 181 2S 0.00853 -0.00311 -0.00180 0.00106 -0.00011 182 20 C 1S 0.00415 -0.00132 -0.00010 -0.00137 0.00005 183 2S -0.01004 0.00158 0.00124 0.00340 -0.00005 184 2PX -0.00249 0.00320 0.00279 -0.01062 0.00034 185 2PY -0.00051 0.00005 0.00028 -0.00252 0.00004 186 2PZ -0.00863 -0.00292 0.00761 0.01068 -0.00038 187 3S -0.00691 0.00383 0.00011 -0.00069 -0.00053 188 3PX -0.00418 0.00402 0.00065 -0.01030 0.00028 189 3PY -0.00611 0.00566 0.00245 -0.00486 -0.00035 190 3PZ 0.00482 -0.00713 0.00042 0.01270 -0.00018 191 4XX 0.00155 0.00009 -0.00015 -0.00107 0.00003 192 4YY 0.00006 -0.00055 -0.00001 0.00078 -0.00002 193 4ZZ -0.00041 0.00007 -0.00009 0.00017 0.00002 194 4XY 0.00009 0.00014 0.00004 -0.00028 -0.00001 195 4XZ -0.00134 0.00011 -0.00020 0.00081 -0.00002 196 4YZ -0.00043 0.00012 0.00008 -0.00009 0.00001 197 21 H 1S -0.00465 -0.00075 0.00188 0.00522 -0.00016 198 2S -0.00891 0.00402 0.00500 -0.00189 -0.00031 199 22 C 1S 0.00169 -0.00054 -0.00096 0.00053 0.00005 200 2S 0.00069 0.00094 -0.00155 -0.00050 -0.00013 201 2PX -0.01417 0.00083 -0.00769 0.01213 -0.00009 202 2PY 0.00565 -0.00093 -0.00035 -0.00345 -0.00016 203 2PZ 0.01703 0.00102 0.00179 -0.01182 0.00012 204 3S -0.00576 0.00249 -0.00182 -0.00389 0.00020 205 3PX -0.01499 -0.00040 -0.00463 0.01010 0.00018 206 3PY -0.00357 0.00002 0.00093 -0.00144 0.00003 207 3PZ 0.01385 0.00094 0.00290 -0.01224 0.00008 208 4XX 0.00020 -0.00001 -0.00003 -0.00021 0.00001 209 4YY -0.00032 0.00010 0.00004 0.00004 0.00001 210 4ZZ -0.00008 -0.00019 0.00011 0.00058 -0.00002 211 4XY -0.00061 -0.00015 0.00017 0.00061 0.00000 212 4XZ -0.00048 -0.00001 -0.00004 0.00030 0.00000 213 4YZ -0.00014 0.00017 0.00018 -0.00054 0.00005 214 23 H 1S -0.00332 0.00026 0.00242 0.00025 0.00009 215 2S -0.00744 0.00014 0.00280 0.00154 0.00026 71 72 73 74 75 71 4YY 0.00078 72 4ZZ -0.00004 0.00068 73 4XY -0.00001 -0.00011 0.00142 74 4XZ -0.00031 -0.00007 0.00017 0.00057 75 4YZ -0.00002 -0.00006 0.00051 0.00012 0.00096 76 6 C 1S -0.00585 0.00245 0.00013 0.00080 0.00008 77 2S 0.01034 -0.00541 -0.00005 -0.00186 0.00004 78 2PX -0.00060 0.00162 -0.01415 0.00062 -0.00068 79 2PY 0.00536 -0.00866 0.00126 -0.00275 0.00076 80 2PZ -0.00006 -0.00148 -0.00089 -0.00101 -0.01343 81 3S 0.01091 -0.00321 -0.00050 -0.00364 -0.00026 82 3PX -0.00007 0.00066 -0.00654 0.00029 0.00136 83 3PY 0.00226 -0.00188 -0.00041 -0.00156 0.00003 84 3PZ 0.00025 -0.00088 0.00152 -0.00060 -0.00800 85 4XX -0.00022 0.00032 -0.00010 0.00005 -0.00019 86 4YY 0.00005 -0.00035 0.00004 0.00015 0.00002 87 4ZZ -0.00035 0.00034 -0.00006 0.00006 0.00009 88 4XY -0.00001 0.00008 0.00090 0.00012 0.00086 89 4XZ 0.00015 0.00006 -0.00014 0.00004 0.00000 90 4YZ 0.00003 -0.00010 0.00087 -0.00001 0.00007 91 7 H 1S 0.00003 -0.00002 0.00084 0.00001 0.00039 92 2S 0.00012 0.00005 0.00243 0.00022 0.00089 93 8 H 1S 0.00079 -0.00015 -0.00085 -0.00081 -0.00079 94 2S -0.00015 -0.00039 -0.00131 -0.00055 -0.00198 95 9 H 1S -0.00252 -0.00194 0.01182 0.00726 0.00771 96 2S -0.00230 0.00050 0.01055 0.00451 0.00680 97 10 H 1S 0.00150 0.00104 -0.00850 0.00012 -0.00517 98 2S -0.00115 0.00159 -0.00829 0.00055 -0.00496 99 11 O 1S -0.00117 -0.00023 0.00037 0.00007 0.00034 100 2S 0.00231 0.00069 -0.00051 -0.00054 -0.00070 101 2PX 0.00365 0.00216 0.00269 0.00053 -0.00619 102 2PY -0.00816 -0.00127 0.00387 0.00206 0.00497 103 2PZ 0.00474 -0.00488 -0.00660 -0.00355 0.00601 104 3S 0.00130 -0.00049 -0.00002 -0.00069 0.00045 105 3PX 0.00283 0.00145 0.00243 0.00004 -0.00401 106 3PY -0.00452 -0.00041 0.00194 0.00133 0.00271 107 3PZ 0.00321 -0.00291 -0.00411 -0.00232 0.00448 108 4XX -0.00015 0.00001 0.00016 0.00000 0.00017 109 4YY 0.00038 0.00017 -0.00036 0.00004 -0.00045 110 4ZZ -0.00007 -0.00004 0.00008 -0.00005 0.00007 111 4XY -0.00006 -0.00011 0.00004 -0.00011 0.00043 112 4XZ -0.00005 0.00004 0.00008 0.00005 -0.00005 113 4YZ -0.00022 0.00036 0.00050 0.00018 -0.00022 114 12 O 1S 0.00023 0.00014 -0.00006 0.00009 0.00006 115 2S -0.00034 -0.00017 -0.00008 -0.00027 -0.00035 116 2PX 0.00036 -0.00130 -0.00232 -0.00030 -0.00268 117 2PY -0.00096 0.00000 -0.00155 -0.00062 -0.00172 118 2PZ -0.00006 -0.00037 -0.00262 0.00028 0.00008 119 3S 0.00024 -0.00108 0.00105 -0.00035 0.00029 120 3PX 0.00012 -0.00099 -0.00209 -0.00035 -0.00252 121 3PY -0.00041 -0.00029 -0.00074 -0.00044 -0.00108 122 3PZ -0.00009 -0.00025 -0.00233 0.00017 0.00022 123 4XX -0.00001 0.00005 -0.00009 0.00001 -0.00002 124 4YY -0.00007 0.00007 -0.00005 -0.00002 -0.00003 125 4ZZ 0.00001 0.00002 -0.00002 0.00001 -0.00005 126 4XY 0.00006 -0.00003 0.00005 0.00000 0.00004 127 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00002 128 4YZ 0.00001 0.00000 0.00003 0.00002 0.00002 129 13 C 1S 0.00021 0.00011 0.00005 0.00002 -0.00011 130 2S -0.00031 0.00016 -0.00008 -0.00003 0.00023 131 2PX -0.00091 0.00022 -0.00022 -0.00111 0.00075 132 2PY 0.00008 -0.00019 -0.00015 -0.00021 -0.00013 133 2PZ -0.00005 -0.00018 -0.00024 -0.00052 0.00039 134 3S -0.00066 0.00024 -0.00054 0.00018 0.00109 135 3PX -0.00032 0.00034 -0.00031 -0.00042 0.00053 136 3PY -0.00020 -0.00016 -0.00049 -0.00005 -0.00031 137 3PZ 0.00003 0.00027 -0.00069 0.00011 0.00114 138 4XX -0.00004 -0.00002 -0.00001 -0.00005 0.00002 139 4YY 0.00001 0.00002 0.00003 0.00005 -0.00004 140 4ZZ 0.00002 -0.00002 -0.00002 0.00000 0.00001 141 4XY 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 142 4XZ -0.00007 0.00005 0.00001 -0.00002 0.00004 143 4YZ 0.00000 0.00001 0.00001 0.00002 0.00003 144 14 H 1S -0.00068 -0.00002 0.00004 -0.00081 0.00029 145 2S -0.00061 -0.00040 0.00114 -0.00098 -0.00134 146 15 H 1S 0.00032 -0.00024 -0.00011 0.00015 -0.00006 147 2S 0.00048 -0.00041 0.00001 -0.00013 -0.00035 148 16 C 1S -0.00003 0.00014 0.00001 0.00004 0.00017 149 2S 0.00012 -0.00005 -0.00002 -0.00009 -0.00046 150 2PX 0.00076 -0.00076 -0.00070 -0.00109 -0.00022 151 2PY 0.00007 0.00042 0.00033 0.00016 -0.00033 152 2PZ -0.00017 0.00050 0.00069 0.00075 -0.00011 153 3S 0.00070 0.00087 -0.00004 0.00024 -0.00040 154 3PX 0.00041 -0.00058 -0.00079 -0.00077 0.00069 155 3PY 0.00017 -0.00001 0.00051 -0.00017 -0.00070 156 3PZ 0.00033 0.00019 0.00085 0.00022 -0.00007 157 4XX -0.00003 -0.00005 0.00001 -0.00002 0.00011 158 4YY 0.00000 0.00004 0.00002 0.00005 -0.00007 159 4ZZ 0.00002 -0.00003 -0.00006 -0.00003 -0.00007 160 4XY -0.00002 0.00001 0.00001 0.00004 0.00000 161 4XZ -0.00007 0.00005 0.00001 0.00005 -0.00004 162 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00003 163 17 H 1S 0.00006 0.00035 0.00022 0.00023 -0.00044 164 2S -0.00053 0.00010 -0.00045 0.00038 0.00050 165 18 C 1S 0.00015 0.00003 -0.00004 -0.00008 -0.00011 166 2S -0.00027 0.00011 0.00010 0.00018 0.00014 167 2PX -0.00056 0.00043 0.00008 0.00064 -0.00035 168 2PY -0.00021 -0.00001 0.00019 0.00004 0.00038 169 2PZ -0.00003 -0.00020 0.00011 -0.00035 0.00077 170 3S -0.00018 -0.00044 -0.00005 -0.00042 0.00092 171 3PX -0.00030 0.00008 0.00002 0.00022 -0.00015 172 3PY -0.00007 0.00005 0.00020 0.00004 0.00041 173 3PZ 0.00010 -0.00041 -0.00007 -0.00051 0.00098 174 4XX 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 175 4YY 0.00000 0.00001 0.00001 0.00001 -0.00001 176 4ZZ 0.00000 0.00000 0.00001 0.00002 -0.00001 177 4XY 0.00001 -0.00001 -0.00003 -0.00002 0.00000 178 4XZ -0.00002 0.00002 0.00003 0.00004 0.00002 179 4YZ -0.00002 0.00004 0.00004 0.00005 0.00001 180 19 H 1S 0.00004 -0.00008 0.00004 -0.00005 0.00005 181 2S 0.00009 -0.00018 -0.00011 -0.00014 -0.00004 182 20 C 1S 0.00001 -0.00004 0.00007 -0.00007 -0.00005 183 2S -0.00011 0.00013 0.00007 0.00020 0.00013 184 2PX -0.00002 0.00021 -0.00003 0.00050 0.00056 185 2PY -0.00006 0.00015 0.00011 0.00038 -0.00008 186 2PZ 0.00012 0.00006 0.00003 0.00010 -0.00056 187 3S 0.00020 0.00015 -0.00073 0.00021 0.00033 188 3PX -0.00013 0.00023 -0.00010 0.00042 0.00043 189 3PY 0.00026 0.00013 -0.00021 0.00013 0.00021 190 3PZ -0.00011 -0.00004 -0.00003 0.00000 -0.00103 191 4XX 0.00000 -0.00004 -0.00003 -0.00007 -0.00001 192 4YY 0.00000 0.00001 0.00002 0.00003 -0.00001 193 4ZZ -0.00001 0.00001 0.00005 0.00002 0.00002 194 4XY -0.00001 0.00001 0.00000 0.00000 0.00002 195 4XZ -0.00003 0.00003 0.00004 0.00001 0.00002 196 4YZ 0.00000 0.00001 0.00000 0.00002 0.00000 197 21 H 1S 0.00004 0.00002 0.00000 -0.00004 0.00001 198 2S 0.00017 0.00009 0.00020 0.00001 0.00043 199 22 C 1S 0.00008 -0.00001 0.00003 0.00003 0.00007 200 2S -0.00004 0.00000 -0.00006 -0.00014 -0.00010 201 2PX -0.00035 0.00036 0.00053 0.00046 0.00005 202 2PY 0.00013 -0.00002 -0.00011 -0.00002 -0.00010 203 2PZ 0.00017 -0.00060 -0.00063 -0.00108 0.00002 204 3S -0.00029 0.00024 0.00011 0.00003 -0.00041 205 3PX -0.00040 0.00043 0.00064 0.00060 -0.00016 206 3PY 0.00004 0.00011 0.00017 0.00015 -0.00005 207 3PZ 0.00006 -0.00033 -0.00052 -0.00066 -0.00012 208 4XX -0.00001 0.00000 0.00000 0.00001 0.00002 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 210 4ZZ 0.00001 0.00000 0.00000 0.00000 -0.00003 211 4XY -0.00002 0.00002 0.00000 0.00004 -0.00002 212 4XZ -0.00001 0.00001 0.00000 0.00001 -0.00002 213 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00004 214 23 H 1S -0.00003 0.00008 0.00002 0.00018 -0.00001 215 2S -0.00010 0.00016 0.00023 0.00036 0.00004 76 77 78 79 80 76 6 C 1S 2.05501 77 2S -0.06668 0.33386 78 2PX -0.00079 -0.00095 0.38998 79 2PY 0.00179 -0.00204 -0.00533 0.44314 80 2PZ -0.00039 -0.00105 0.05303 -0.00043 0.34040 81 3S -0.19919 0.32305 -0.04805 -0.08433 -0.02875 82 3PX 0.00639 -0.00092 0.17815 0.01518 -0.01527 83 3PY 0.00093 -0.00896 0.01217 0.11891 0.00242 84 3PZ 0.00232 0.00309 -0.01904 0.00503 0.19354 85 4XX -0.01713 -0.00420 0.00147 -0.01316 0.00411 86 4YY -0.01809 -0.00079 0.00109 0.01188 0.00098 87 4ZZ -0.01379 -0.01101 0.00128 -0.00553 -0.00254 88 4XY 0.00176 -0.00336 -0.01058 0.00068 -0.01424 89 4XZ -0.00427 0.00859 0.00270 -0.00958 -0.00038 90 4YZ 0.00101 -0.00192 -0.01435 0.00048 0.00263 91 7 H 1S -0.00608 0.01444 -0.02392 -0.01007 -0.00995 92 2S -0.01255 0.02719 -0.05778 -0.02677 -0.01890 93 8 H 1S -0.00023 0.00002 -0.00520 0.00489 0.00795 94 2S 0.00276 -0.00642 -0.00910 0.00178 0.02455 95 9 H 1S 0.01306 -0.02724 -0.01386 -0.04221 -0.01213 96 2S 0.01471 -0.02692 -0.03381 -0.07071 -0.02440 97 10 H 1S -0.06120 0.11773 0.19572 -0.14125 0.12093 98 2S -0.01009 0.02190 0.16879 -0.10290 0.10325 99 11 O 1S 0.00122 -0.00286 0.00153 -0.00579 0.00017 100 2S -0.00281 0.00614 -0.00303 0.01200 0.00178 101 2PX -0.00861 0.01601 -0.03198 0.02631 0.05255 102 2PY 0.00757 -0.01986 0.01458 -0.03305 -0.01311 103 2PZ -0.00719 0.01358 0.05090 0.02992 -0.07330 104 3S -0.00710 0.01590 -0.01009 0.04382 -0.00991 105 3PX -0.00653 0.01323 -0.02937 0.02140 0.03847 106 3PY 0.00534 -0.01420 0.01352 -0.02851 -0.00669 107 3PZ -0.00504 0.01047 0.03675 0.02434 -0.05841 108 4XX 0.00021 -0.00083 0.00095 -0.00188 -0.00034 109 4YY 0.00007 -0.00005 -0.00024 -0.00090 0.00124 110 4ZZ 0.00008 -0.00054 0.00037 -0.00113 0.00091 111 4XY -0.00007 0.00018 0.00086 0.00012 -0.00204 112 4XZ 0.00020 -0.00039 -0.00049 -0.00087 0.00069 113 4YZ 0.00000 -0.00006 -0.00199 -0.00039 0.00263 114 12 O 1S -0.00273 0.00618 -0.00152 -0.01107 -0.00280 115 2S 0.00770 -0.01629 0.00804 0.02558 0.00968 116 2PX 0.02597 -0.05418 0.04267 0.06232 0.03897 117 2PY 0.01563 -0.02757 0.03321 0.04481 0.02752 118 2PZ 0.01994 -0.03670 0.04572 0.05354 0.00507 119 3S 0.00133 -0.00299 -0.01928 0.05794 -0.00292 120 3PX 0.02150 -0.04594 0.03691 0.05329 0.04047 121 3PY 0.00787 -0.01417 0.01278 0.03660 0.01689 122 3PZ 0.01557 -0.02986 0.04259 0.04576 -0.00158 123 4XX 0.00021 -0.00036 0.00243 -0.00170 0.00079 124 4YY 0.00064 -0.00110 0.00073 -0.00132 -0.00043 125 4ZZ 0.00019 -0.00054 0.00050 -0.00098 0.00136 126 4XY -0.00020 0.00022 -0.00170 -0.00086 -0.00231 127 4XZ -0.00004 0.00023 0.00033 -0.00128 0.00032 128 4YZ 0.00007 0.00015 -0.00192 -0.00053 -0.00031 129 13 C 1S -0.00028 0.00147 -0.00300 0.00039 0.00304 130 2S 0.00106 -0.00284 0.00574 -0.00019 -0.00493 131 2PX 0.00247 -0.00902 0.01835 -0.00129 -0.01985 132 2PY 0.00068 0.00058 0.00143 0.00126 0.00071 133 2PZ 0.00084 -0.00180 0.00836 0.00026 -0.00957 134 3S -0.00074 -0.00163 0.01145 -0.00357 -0.02410 135 3PX 0.00037 -0.00462 0.01717 -0.00053 -0.01738 136 3PY 0.00198 -0.00422 0.00556 0.00247 0.00424 137 3PZ -0.00119 -0.00013 0.01949 0.00152 -0.02769 138 4XX 0.00012 -0.00036 0.00038 0.00007 -0.00047 139 4YY 0.00007 0.00019 -0.00091 -0.00001 0.00094 140 4ZZ 0.00013 0.00010 0.00019 0.00018 -0.00055 141 4XY 0.00010 -0.00019 0.00016 0.00010 0.00042 142 4XZ 0.00026 -0.00064 0.00069 -0.00031 -0.00033 143 4YZ -0.00007 0.00013 -0.00004 -0.00010 -0.00040 144 14 H 1S 0.00087 -0.00548 0.00724 -0.00076 -0.00692 145 2S 0.00393 -0.00544 -0.02120 -0.00418 0.03521 146 15 H 1S -0.00058 0.00279 -0.00178 0.00091 0.00023 147 2S -0.00083 0.00364 -0.00492 0.00068 0.00297 148 16 C 1S 0.00000 -0.00039 -0.00077 -0.00098 0.00057 149 2S 0.00015 0.00022 -0.00089 0.00185 0.00250 150 2PX -0.00064 0.00238 0.00647 0.00365 -0.01293 151 2PY -0.00022 -0.00008 -0.00211 0.00060 0.00493 152 2PZ -0.00035 0.00195 -0.00864 -0.00235 0.01155 153 3S -0.00100 0.00260 0.00920 0.00597 -0.01263 154 3PX 0.00009 0.00052 0.01103 0.00344 -0.01573 155 3PY -0.00005 0.00117 -0.01304 0.00048 0.01383 156 3PZ -0.00174 0.00442 -0.01125 -0.00081 0.01160 157 4XX -0.00010 0.00007 0.00024 -0.00032 -0.00100 158 4YY -0.00002 0.00001 -0.00052 0.00002 0.00094 159 4ZZ 0.00010 -0.00015 -0.00021 0.00015 0.00051 160 4XY 0.00006 -0.00005 -0.00047 -0.00009 0.00069 161 4XZ 0.00025 -0.00059 0.00017 -0.00004 0.00116 162 4YZ 0.00002 -0.00002 -0.00001 -0.00002 0.00008 163 17 H 1S -0.00005 0.00001 -0.00230 0.00013 0.00563 164 2S 0.00074 -0.00231 0.00818 -0.00345 -0.00574 165 18 C 1S -0.00026 0.00076 -0.00091 0.00029 0.00018 166 2S 0.00058 -0.00168 0.00204 0.00005 0.00069 167 2PX 0.00259 -0.00624 0.00144 0.00172 0.01414 168 2PY -0.00045 0.00092 -0.00115 -0.00218 -0.00294 169 2PZ -0.00204 0.00353 -0.00090 -0.00400 -0.01462 170 3S 0.00143 -0.00334 0.00520 0.00084 -0.00379 171 3PX 0.00242 -0.00526 0.00111 0.00179 0.01247 172 3PY -0.00098 0.00167 -0.00009 -0.00207 -0.00472 173 3PZ -0.00213 0.00381 0.00116 -0.00253 -0.01772 174 4XX -0.00001 0.00012 -0.00002 0.00012 -0.00027 175 4YY 0.00003 -0.00007 0.00014 0.00018 0.00026 176 4ZZ -0.00005 0.00017 -0.00037 0.00003 0.00048 177 4XY 0.00000 -0.00008 0.00037 0.00008 -0.00027 178 4XZ 0.00005 -0.00008 -0.00006 0.00000 0.00039 179 4YZ -0.00001 0.00001 -0.00032 -0.00007 0.00038 180 19 H 1S -0.00009 0.00069 -0.00002 -0.00001 -0.00046 181 2S 0.00005 0.00053 -0.00048 0.00036 0.00075 182 20 C 1S 0.00026 0.00027 -0.00082 -0.00038 0.00142 183 2S -0.00036 0.00018 -0.00092 -0.00011 -0.00160 184 2PX -0.00208 0.00361 0.00147 -0.00172 -0.01461 185 2PY -0.00057 0.00073 -0.00300 -0.00144 0.00262 186 2PZ 0.00102 -0.00259 -0.00375 0.00105 0.01418 187 3S -0.00006 -0.00289 0.01468 0.00771 -0.01106 188 3PX -0.00076 0.00083 0.00324 -0.00020 -0.00921 189 3PY -0.00121 0.00179 0.00613 0.00107 -0.00543 190 3PZ 0.00329 -0.00713 -0.00151 0.00351 0.02367 191 4XX 0.00019 -0.00033 0.00054 0.00013 -0.00004 192 4YY 0.00001 0.00010 -0.00044 -0.00005 0.00033 193 4ZZ -0.00012 0.00049 -0.00090 -0.00046 -0.00030 194 4XY 0.00004 -0.00013 0.00039 0.00004 -0.00045 195 4XZ 0.00004 -0.00020 -0.00012 -0.00006 0.00012 196 4YZ -0.00004 -0.00004 0.00001 -0.00002 0.00022 197 21 H 1S 0.00010 -0.00026 -0.00013 0.00040 0.00015 198 2S -0.00230 0.00526 -0.00268 -0.00400 -0.00739 199 22 C 1S -0.00027 0.00101 -0.00093 -0.00018 -0.00056 200 2S 0.00097 -0.00231 0.00309 0.00187 0.00176 201 2PX 0.00073 -0.00147 -0.00330 0.00007 0.00704 202 2PY -0.00023 0.00031 0.00074 0.00063 -0.00114 203 2PZ 0.00023 -0.00071 0.00618 0.00015 -0.00774 204 3S 0.00117 -0.00332 0.00054 -0.00184 0.00641 205 3PX 0.00050 -0.00107 -0.00677 -0.00265 0.00970 206 3PY -0.00130 0.00269 -0.00417 -0.00235 -0.00162 207 3PZ 0.00031 -0.00085 0.00503 -0.00028 -0.00562 208 4XX -0.00005 0.00017 -0.00010 -0.00004 -0.00046 209 4YY 0.00008 -0.00012 0.00024 0.00016 0.00002 210 4ZZ 0.00007 -0.00008 -0.00021 0.00023 0.00082 211 4XY 0.00011 -0.00024 -0.00008 0.00004 0.00085 212 4XZ 0.00011 -0.00029 0.00020 0.00016 0.00064 213 4YZ -0.00016 0.00032 -0.00030 -0.00025 -0.00073 214 23 H 1S 0.00008 -0.00026 -0.00007 -0.00007 0.00117 215 2S -0.00070 0.00137 -0.00428 -0.00226 0.00119 81 82 83 84 85 81 3S 0.46909 82 3PX -0.04344 0.09514 83 3PY 0.00923 0.00591 0.06144 84 3PZ -0.01635 -0.02770 0.00041 0.12025 85 4XX -0.00111 -0.00025 -0.00243 0.00191 0.00084 86 4YY -0.00465 0.00146 0.00138 0.00077 -0.00028 87 4ZZ -0.00796 0.00058 -0.00072 -0.00162 0.00037 88 4XY -0.00373 -0.00240 -0.00033 -0.00661 -0.00013 89 4XZ 0.00876 0.00108 -0.00205 -0.00036 0.00027 90 4YZ -0.00220 -0.00655 -0.00051 0.00387 -0.00009 91 7 H 1S 0.03506 -0.02018 -0.01805 -0.00680 -0.00182 92 2S 0.07253 -0.03891 -0.01575 -0.00888 -0.00171 93 8 H 1S 0.00494 -0.00055 0.00724 0.00389 0.00029 94 2S -0.01746 -0.00496 -0.00185 0.01383 0.00077 95 9 H 1S -0.04960 -0.00681 -0.01694 -0.00555 0.00077 96 2S -0.02132 -0.01533 -0.01572 -0.00934 0.00161 97 10 H 1S 0.11453 0.07102 -0.03220 0.04486 0.00508 98 2S 0.00607 0.06005 -0.02015 0.03546 0.00518 99 11 O 1S -0.00382 -0.00228 -0.00337 -0.00197 0.00019 100 2S 0.01620 0.00349 0.00935 0.00509 -0.00029 101 2PX 0.10045 -0.01841 0.07968 0.05581 -0.00070 102 2PY -0.07423 0.01417 -0.03294 -0.01214 0.00032 103 2PZ 0.09138 0.04206 0.07107 -0.05898 -0.00114 104 3S 0.00940 0.00369 0.01474 -0.00138 -0.00147 105 3PX 0.07423 -0.01630 0.05662 0.04049 -0.00061 106 3PY -0.04181 0.01028 -0.02087 -0.00704 0.00051 107 3PZ 0.06201 0.03099 0.04962 -0.04443 -0.00102 108 4XX -0.00205 0.00047 -0.00136 -0.00045 0.00005 109 4YY 0.00366 -0.00080 0.00104 0.00099 0.00007 110 4ZZ -0.00058 0.00020 -0.00023 0.00043 0.00003 111 4XY -0.00331 0.00064 -0.00276 -0.00231 0.00000 112 4XZ -0.00039 -0.00040 -0.00025 0.00058 0.00003 113 4YZ -0.00435 -0.00159 -0.00306 0.00260 0.00001 114 12 O 1S 0.00461 0.00625 0.00025 0.00326 -0.00017 115 2S -0.02194 -0.00557 -0.00706 -0.00226 0.00012 116 2PX -0.23394 0.02571 -0.02729 0.02228 -0.00314 117 2PY -0.13167 0.07042 -0.02961 0.04790 -0.00419 118 2PZ -0.20775 0.05161 -0.03346 -0.00206 0.00172 119 3S 0.00375 -0.02986 0.00735 -0.01514 -0.00022 120 3PX -0.17650 0.02174 -0.01573 0.02292 -0.00192 121 3PY -0.07455 0.03639 -0.01284 0.02819 -0.00267 122 3PZ -0.14919 0.04051 -0.01829 -0.00568 0.00086 123 4XX 0.00308 0.00024 0.00102 -0.00030 0.00011 124 4YY -0.00756 0.00430 -0.00269 0.00229 -0.00018 125 4ZZ -0.00012 -0.00044 -0.00009 0.00034 0.00006 126 4XY -0.00495 -0.00085 -0.00264 -0.00117 -0.00024 127 4XZ 0.00072 -0.00012 -0.00017 0.00020 -0.00002 128 4YZ -0.00721 0.00082 -0.00323 0.00009 0.00015 129 13 C 1S 0.00033 -0.00095 0.00029 0.00181 0.00018 130 2S -0.00261 0.00193 0.00054 -0.00287 -0.00029 131 2PX -0.00154 0.00873 0.00036 -0.01369 0.00002 132 2PY -0.02476 0.00938 -0.00979 0.00115 0.00020 133 2PZ -0.00068 0.00728 0.00119 -0.00639 0.00028 134 3S -0.00199 0.00627 -0.00061 -0.01638 -0.00013 135 3PX -0.00155 0.00928 0.00043 -0.01113 -0.00023 136 3PY -0.02204 0.00727 -0.00537 0.00225 0.00022 137 3PZ -0.00188 0.01381 0.00153 -0.01748 -0.00032 138 4XX -0.00037 0.00033 0.00011 -0.00032 0.00003 139 4YY 0.00012 -0.00065 0.00010 0.00071 -0.00004 140 4ZZ 0.00003 0.00021 -0.00005 -0.00038 0.00001 141 4XY -0.00008 -0.00029 0.00020 0.00028 -0.00001 142 4XZ -0.00045 0.00021 0.00003 -0.00025 -0.00002 143 4YZ 0.00139 -0.00028 0.00023 -0.00038 0.00000 144 14 H 1S -0.00103 0.00307 0.00033 -0.00459 0.00007 145 2S 0.00069 -0.01551 -0.00154 0.02281 0.00059 146 15 H 1S 0.00005 0.00111 -0.00034 0.00031 0.00012 147 2S 0.00610 -0.00144 -0.00085 0.00153 0.00030 148 16 C 1S 0.00531 -0.00176 0.00054 -0.00133 0.00011 149 2S -0.00913 0.00053 -0.00008 0.00384 -0.00009 150 2PX 0.00212 0.00085 -0.00112 -0.00799 0.00009 151 2PY 0.00005 -0.00099 0.00018 0.00514 -0.00005 152 2PZ -0.01462 0.00087 -0.00984 0.00863 -0.00032 153 3S -0.00671 0.00625 0.00362 -0.00296 -0.00082 154 3PX -0.00498 0.00501 -0.00015 -0.01119 -0.00011 155 3PY 0.00857 -0.00841 0.00494 0.01019 0.00030 156 3PZ 0.00424 -0.00348 -0.00105 0.00876 -0.00026 157 4XX 0.00152 0.00003 0.00036 -0.00097 0.00004 158 4YY -0.00022 -0.00045 -0.00031 0.00078 -0.00003 159 4ZZ -0.00060 -0.00008 0.00004 0.00034 0.00002 160 4XY -0.00041 -0.00019 0.00006 0.00042 0.00001 161 4XZ -0.00148 0.00008 -0.00006 0.00085 -0.00001 162 4YZ 0.00042 -0.00008 -0.00004 0.00012 -0.00001 163 17 H 1S -0.00597 -0.00041 -0.00254 0.00585 -0.00019 164 2S -0.01307 0.00594 -0.00983 -0.00466 -0.00022 165 18 C 1S 0.00296 -0.00101 0.00115 0.00052 0.00003 166 2S -0.00167 0.00177 0.00074 -0.00025 -0.00004 167 2PX -0.01455 -0.00006 0.00503 0.01128 -0.00019 168 2PY 0.00413 -0.00057 0.00190 -0.00198 0.00020 169 2PZ 0.01847 0.00115 0.00003 -0.01247 0.00032 170 3S -0.00852 0.00480 0.00208 -0.00444 0.00012 171 3PX -0.01579 0.00002 0.00334 0.00920 -0.00002 172 3PY 0.00910 -0.00015 0.00096 -0.00346 0.00001 173 3PZ 0.01458 0.00218 -0.00088 -0.01401 0.00017 174 4XX 0.00049 -0.00017 0.00021 -0.00015 0.00001 175 4YY -0.00032 0.00008 -0.00009 0.00021 -0.00001 176 4ZZ -0.00017 -0.00011 -0.00013 0.00032 0.00000 177 4XY 0.00030 0.00012 0.00035 -0.00027 0.00001 178 4XZ -0.00074 0.00009 0.00000 0.00029 0.00000 179 4YZ 0.00001 -0.00005 0.00008 0.00041 -0.00004 180 19 H 1S -0.00216 0.00013 -0.00167 -0.00028 0.00004 181 2S -0.00519 -0.00016 -0.00223 0.00055 0.00010 182 20 C 1S -0.00584 0.00226 -0.00056 0.00222 0.00028 183 2S 0.01059 -0.00543 0.00371 -0.00237 -0.00036 184 2PX 0.02301 0.00080 0.00047 -0.01211 -0.00021 185 2PY 0.00888 -0.00507 -0.00139 0.00191 0.00029 186 2PZ 0.00175 -0.00887 0.01005 0.00980 -0.00049 187 3S 0.00142 0.00650 0.00539 -0.00739 -0.00103 188 3PX 0.01173 0.00317 0.00080 -0.00823 0.00017 189 3PY 0.00752 0.00284 0.00203 -0.00296 -0.00005 190 3PZ -0.01734 -0.00454 0.00335 0.01569 -0.00002 191 4XX -0.00123 0.00058 -0.00019 -0.00018 0.00013 192 4YY -0.00019 -0.00028 0.00012 0.00029 -0.00007 193 4ZZ 0.00102 -0.00042 -0.00056 -0.00004 -0.00004 194 4XY 0.00028 0.00015 0.00004 -0.00029 -0.00002 195 4XZ -0.00054 -0.00006 0.00028 0.00035 -0.00004 196 4YZ 0.00025 -0.00017 0.00024 0.00014 0.00002 197 21 H 1S 0.00042 -0.00095 0.00354 -0.00022 -0.00052 198 2S 0.01263 -0.00155 0.00270 -0.00468 -0.00023 199 22 C 1S -0.00014 0.00042 -0.00212 0.00006 -0.00007 200 2S -0.00699 0.00212 0.00004 0.00140 0.00018 201 2PX -0.01152 -0.00001 -0.00350 0.00749 -0.00026 202 2PY 0.00233 0.00038 -0.00247 -0.00180 -0.00022 203 2PZ 0.00023 0.00178 -0.00138 -0.00793 0.00068 204 3S -0.00194 -0.00052 -0.00063 0.00333 0.00056 205 3PX -0.00444 -0.00316 -0.00162 0.00814 -0.00011 206 3PY 0.01053 -0.00339 -0.00094 -0.00116 -0.00020 207 3PZ 0.00235 0.00139 -0.00035 -0.00639 0.00067 208 4XX 0.00069 -0.00006 -0.00017 -0.00034 0.00000 209 4YY -0.00020 0.00025 0.00027 -0.00003 0.00000 210 4ZZ -0.00043 -0.00028 0.00032 0.00060 0.00000 211 4XY -0.00042 -0.00016 0.00031 0.00065 -0.00001 212 4XZ -0.00054 -0.00006 0.00036 0.00039 0.00002 213 4YZ 0.00129 -0.00010 0.00002 -0.00058 0.00002 214 23 H 1S 0.00239 -0.00047 0.00322 0.00080 0.00007 215 2S 0.00849 -0.00333 0.00279 0.00083 0.00000 86 87 88 89 90 86 4YY 0.00079 87 4ZZ -0.00005 0.00070 88 4XY 0.00006 0.00011 0.00140 89 4XZ -0.00033 -0.00006 -0.00019 0.00059 90 4YZ 0.00004 0.00008 0.00048 -0.00013 0.00099 91 7 H 1S 0.00086 -0.00020 0.00090 -0.00090 0.00086 92 2S -0.00026 -0.00034 0.00151 -0.00051 0.00183 93 8 H 1S 0.00006 -0.00015 -0.00065 -0.00006 -0.00026 94 2S 0.00013 -0.00012 -0.00222 0.00009 -0.00041 95 9 H 1S 0.00177 0.00106 0.00841 0.00002 0.00517 96 2S -0.00086 0.00163 0.00827 0.00045 0.00501 97 10 H 1S -0.00323 -0.00196 -0.01163 0.00754 -0.00753 98 2S -0.00289 0.00047 -0.01028 0.00475 -0.00670 99 11 O 1S 0.00023 0.00014 0.00004 0.00008 -0.00004 100 2S -0.00033 -0.00013 0.00012 -0.00029 0.00033 101 2PX 0.00037 -0.00123 0.00212 -0.00032 0.00287 102 2PY 0.00103 -0.00024 -0.00154 0.00068 -0.00162 103 2PZ 0.00018 -0.00045 0.00268 0.00015 -0.00057 104 3S 0.00025 -0.00104 -0.00098 -0.00026 -0.00054 105 3PX 0.00014 -0.00095 0.00194 -0.00039 0.00268 106 3PY 0.00044 0.00013 -0.00069 0.00043 -0.00091 107 3PZ 0.00009 -0.00031 0.00240 0.00008 -0.00060 108 4XX 0.00000 0.00004 0.00008 0.00001 0.00002 109 4YY -0.00008 0.00008 0.00005 -0.00002 0.00004 110 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00006 111 4XY -0.00006 0.00003 0.00006 -0.00001 0.00004 112 4XZ -0.00001 0.00001 0.00001 0.00001 0.00003 113 4YZ -0.00002 0.00000 0.00003 -0.00002 0.00002 114 12 O 1S -0.00116 -0.00025 -0.00031 0.00004 -0.00037 115 2S 0.00224 0.00072 0.00039 -0.00051 0.00070 116 2PX 0.00299 0.00206 -0.00327 0.00016 0.00618 117 2PY 0.00827 0.00165 0.00307 -0.00232 0.00569 118 2PZ 0.00559 -0.00461 0.00629 -0.00302 -0.00527 119 3S 0.00135 -0.00041 -0.00009 -0.00052 -0.00017 120 3PX 0.00246 0.00137 -0.00273 -0.00025 0.00406 121 3PY 0.00467 0.00066 0.00143 -0.00148 0.00325 122 3PZ 0.00377 -0.00270 0.00387 -0.00194 -0.00396 123 4XX -0.00016 -0.00001 -0.00014 -0.00001 -0.00023 124 4YY 0.00038 0.00021 0.00031 0.00003 0.00050 125 4ZZ -0.00007 -0.00005 -0.00006 -0.00005 -0.00010 126 4XY 0.00002 0.00011 -0.00002 0.00008 0.00039 127 4XZ -0.00007 0.00007 -0.00010 0.00006 0.00007 128 4YZ 0.00027 -0.00034 0.00050 -0.00015 -0.00017 129 13 C 1S 0.00021 0.00003 -0.00003 -0.00001 0.00011 130 2S -0.00033 0.00029 0.00005 0.00008 -0.00020 131 2PX -0.00089 0.00026 0.00023 -0.00098 -0.00080 132 2PY 0.00004 0.00015 -0.00012 0.00007 -0.00016 133 2PZ 0.00005 -0.00040 0.00042 -0.00062 -0.00043 134 3S -0.00048 0.00032 0.00037 0.00027 -0.00132 135 3PX -0.00035 0.00033 0.00026 -0.00037 -0.00061 136 3PY 0.00017 0.00017 -0.00050 0.00005 -0.00026 137 3PZ 0.00003 0.00025 0.00083 0.00014 -0.00109 138 4XX -0.00003 -0.00002 0.00002 -0.00005 -0.00002 139 4YY 0.00001 0.00003 -0.00003 0.00004 0.00005 140 4ZZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 141 4XY -0.00001 0.00005 -0.00005 0.00004 -0.00001 142 4XZ -0.00007 0.00006 -0.00001 -0.00002 -0.00002 143 4YZ 0.00001 -0.00005 0.00003 -0.00003 0.00001 144 14 H 1S -0.00063 0.00002 0.00000 -0.00073 -0.00028 145 2S -0.00059 -0.00036 -0.00104 -0.00092 0.00147 146 15 H 1S 0.00036 -0.00037 0.00018 0.00005 0.00004 147 2S 0.00048 -0.00072 0.00013 -0.00036 0.00032 148 16 C 1S 0.00004 -0.00014 -0.00003 -0.00011 0.00004 149 2S -0.00013 0.00028 -0.00021 0.00030 -0.00011 150 2PX -0.00001 0.00038 -0.00006 0.00048 -0.00049 151 2PY 0.00008 -0.00033 0.00015 -0.00039 0.00002 152 2PZ 0.00005 0.00008 -0.00002 0.00006 0.00050 153 3S -0.00002 0.00068 0.00071 0.00058 -0.00052 154 3PX -0.00016 0.00058 0.00010 0.00061 -0.00059 155 3PY -0.00021 -0.00030 -0.00013 -0.00018 0.00051 156 3PZ -0.00006 -0.00010 0.00027 -0.00008 0.00097 157 4XX -0.00001 -0.00006 0.00008 -0.00007 0.00003 158 4YY 0.00000 0.00000 -0.00004 0.00002 0.00000 159 4ZZ 0.00000 0.00002 -0.00008 0.00004 -0.00003 160 4XY 0.00000 0.00001 0.00000 0.00002 0.00003 161 4XZ -0.00003 0.00004 -0.00006 0.00002 0.00001 162 4YZ 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 163 17 H 1S 0.00002 0.00000 -0.00010 -0.00004 -0.00001 164 2S 0.00016 0.00006 -0.00044 -0.00001 -0.00072 165 18 C 1S 0.00010 -0.00001 -0.00006 0.00003 -0.00007 166 2S -0.00008 0.00000 0.00010 -0.00012 0.00012 167 2PX -0.00037 0.00071 -0.00062 0.00071 0.00024 168 2PY 0.00005 -0.00026 0.00020 -0.00029 -0.00006 169 2PZ 0.00021 -0.00109 0.00096 -0.00130 -0.00020 170 3S -0.00037 0.00036 0.00012 0.00015 0.00024 171 3PX -0.00041 0.00077 -0.00062 0.00082 0.00029 172 3PY 0.00009 -0.00037 0.00048 -0.00043 0.00004 173 3PZ 0.00011 -0.00066 0.00077 -0.00083 -0.00017 174 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00002 175 4YY -0.00001 0.00000 0.00000 0.00000 0.00001 176 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00001 177 4XY 0.00001 -0.00003 0.00000 -0.00003 -0.00003 178 4XZ -0.00001 0.00002 0.00001 0.00003 0.00002 179 4YZ 0.00000 0.00001 0.00001 0.00000 0.00004 180 19 H 1S 0.00002 0.00010 -0.00003 0.00014 0.00002 181 2S -0.00004 0.00024 -0.00025 0.00034 -0.00004 182 20 C 1S 0.00003 0.00015 0.00001 0.00000 -0.00015 183 2S -0.00003 -0.00005 -0.00004 0.00004 0.00032 184 2PX 0.00043 -0.00118 0.00085 -0.00113 0.00002 185 2PY -0.00001 -0.00035 0.00024 0.00004 -0.00012 186 2PZ -0.00020 0.00098 -0.00089 0.00098 0.00026 187 3S 0.00037 0.00059 -0.00018 0.00024 0.00042 188 3PX 0.00034 -0.00101 0.00081 -0.00092 -0.00038 189 3PY -0.00002 0.00010 0.00025 0.00026 -0.00041 190 3PZ 0.00006 0.00060 -0.00105 0.00051 0.00039 191 4XX -0.00001 -0.00008 0.00003 -0.00005 -0.00008 192 4YY -0.00001 0.00006 -0.00004 0.00006 0.00005 193 4ZZ 0.00002 -0.00003 0.00004 -0.00003 0.00004 194 4XY 0.00000 -0.00001 0.00000 -0.00003 -0.00001 195 4XZ -0.00006 0.00009 -0.00002 0.00006 0.00004 196 4YZ 0.00000 -0.00001 0.00001 0.00001 -0.00001 197 21 H 1S -0.00003 0.00042 -0.00031 0.00023 0.00032 198 2S -0.00031 0.00028 0.00022 0.00041 -0.00045 199 22 C 1S 0.00010 0.00001 0.00000 -0.00008 0.00005 200 2S -0.00019 0.00016 -0.00006 0.00018 -0.00007 201 2PX -0.00036 0.00056 -0.00002 0.00060 0.00058 202 2PY 0.00007 -0.00005 0.00008 -0.00012 0.00009 203 2PZ 0.00005 -0.00033 -0.00001 -0.00045 -0.00079 204 3S 0.00001 -0.00063 0.00025 -0.00060 -0.00036 205 3PX -0.00019 0.00013 0.00005 0.00018 0.00051 206 3PY 0.00008 -0.00022 0.00018 -0.00021 0.00016 207 3PZ 0.00012 -0.00055 0.00008 -0.00058 -0.00087 208 4XX 0.00002 -0.00005 0.00002 -0.00004 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00004 -0.00004 0.00005 0.00000 211 4XY -0.00001 0.00003 -0.00003 0.00004 0.00001 212 4XZ -0.00001 0.00002 -0.00002 0.00003 -0.00001 213 4YZ 0.00002 -0.00007 0.00006 -0.00006 0.00000 214 23 H 1S 0.00003 -0.00010 -0.00002 -0.00002 -0.00004 215 2S 0.00006 -0.00024 0.00012 -0.00013 0.00011 91 92 93 94 95 91 7 H 1S 0.21432 92 2S 0.15422 0.13340 93 8 H 1S -0.02226 -0.02263 0.21492 94 2S -0.02349 -0.02421 0.15527 0.13458 95 9 H 1S 0.00168 0.00765 -0.00955 -0.01713 0.21449 96 2S 0.00713 0.01967 -0.01814 -0.02962 0.15540 97 10 H 1S -0.01070 -0.01859 0.00113 0.00642 -0.02333 98 2S -0.01978 -0.03122 0.00569 0.01666 -0.02588 99 11 O 1S 0.00135 0.00150 0.00315 -0.00299 0.00345 100 2S -0.00226 -0.00283 -0.00556 0.00623 -0.00664 101 2PX 0.01674 0.02911 -0.00036 -0.03805 -0.01222 102 2PY 0.00784 0.01338 0.01648 0.03613 0.01552 103 2PZ -0.00486 0.00121 0.03587 -0.01227 -0.01545 104 3S -0.01167 -0.00862 -0.02083 0.00184 -0.02399 105 3PX 0.01635 0.02593 -0.00218 -0.03126 -0.00671 106 3PY 0.00753 0.00959 0.01484 0.02446 0.01356 107 3PZ -0.00298 0.00192 0.02558 -0.00932 -0.01009 108 4XX 0.00063 0.00047 0.00093 0.00080 0.00180 109 4YY 0.00023 -0.00010 -0.00055 -0.00205 -0.00062 110 4ZZ 0.00032 0.00026 0.00160 0.00122 0.00074 111 4XY -0.00005 -0.00018 -0.00099 -0.00037 0.00160 112 4XZ 0.00005 0.00013 0.00073 0.00058 0.00071 113 4YZ 0.00038 0.00028 -0.00187 -0.00010 0.00140 114 12 O 1S 0.00323 -0.00347 0.00120 0.00149 0.00150 115 2S -0.00597 0.00618 -0.00204 -0.00240 -0.00297 116 2PX 0.00312 -0.03849 0.01674 0.03222 -0.01267 117 2PY -0.01867 -0.04781 -0.00522 -0.00652 -0.01255 118 2PZ 0.03021 -0.01640 -0.00759 -0.00467 -0.00879 119 3S -0.02145 0.00445 -0.01058 -0.00936 -0.01017 120 3PX 0.00053 -0.03180 0.01568 0.02747 -0.01300 121 3PY -0.01647 -0.03177 -0.00517 -0.00501 -0.01093 122 3PZ 0.02157 -0.01184 -0.00609 -0.00342 -0.00903 123 4XX 0.00091 0.00087 0.00058 0.00043 0.00034 124 4YY -0.00059 -0.00269 0.00024 0.00023 0.00012 125 4ZZ 0.00157 0.00117 0.00022 0.00019 0.00038 126 4XY 0.00129 0.00063 0.00005 0.00033 0.00022 127 4XZ 0.00067 0.00057 0.00003 0.00014 0.00007 128 4YZ 0.00171 0.00000 -0.00040 -0.00044 0.00011 129 13 C 1S -0.00192 -0.00357 -0.00415 -0.00630 -0.00017 130 2S 0.00548 0.01112 0.00881 0.01548 0.00048 131 2PX 0.00290 0.00310 0.00420 0.01044 -0.00028 132 2PY -0.00858 -0.01852 0.01486 0.02772 -0.00135 133 2PZ -0.00519 -0.01419 -0.01317 -0.02957 -0.00002 134 3S 0.01118 0.01758 0.02525 0.03230 -0.00079 135 3PX -0.00650 -0.00492 -0.00573 -0.00085 0.00058 136 3PY -0.01228 -0.01821 0.01911 0.02678 -0.00292 137 3PZ -0.00361 -0.00690 -0.01421 -0.02277 0.00096 138 4XX 0.00029 -0.00037 -0.00025 -0.00091 -0.00010 139 4YY 0.00048 0.00079 0.00054 0.00072 -0.00003 140 4ZZ -0.00053 -0.00056 -0.00074 -0.00079 -0.00013 141 4XY 0.00119 0.00114 -0.00138 -0.00134 -0.00020 142 4XZ 0.00123 0.00121 0.00167 0.00193 0.00018 143 4YZ -0.00088 -0.00056 0.00064 0.00007 0.00011 144 14 H 1S 0.00404 0.00333 0.00399 0.00557 -0.00015 145 2S 0.00939 0.00675 0.00916 0.00915 0.00018 146 15 H 1S -0.00606 -0.00865 -0.00624 -0.01291 -0.00027 147 2S -0.01151 -0.01488 -0.01080 -0.01685 -0.00097 148 16 C 1S -0.00233 -0.00367 0.00672 0.00685 0.00067 149 2S 0.00728 0.00766 -0.01596 -0.01302 -0.00196 150 2PX 0.00986 0.00876 -0.00890 -0.00511 -0.00529 151 2PY -0.00637 -0.01190 -0.00273 -0.00792 -0.00006 152 2PZ -0.00752 -0.01138 0.02545 0.04782 0.00335 153 3S 0.01351 0.01686 -0.03701 -0.03615 -0.00144 154 3PX 0.01876 0.01518 -0.01736 -0.01303 -0.00250 155 3PY 0.00799 0.00491 0.00469 0.00215 -0.00168 156 3PZ -0.00168 -0.00260 0.00920 0.01438 0.00453 157 4XX 0.00135 0.00101 -0.00144 -0.00295 0.00051 158 4YY -0.00053 -0.00049 -0.00086 0.00043 -0.00017 159 4ZZ -0.00038 -0.00043 0.00426 0.00372 -0.00063 160 4XY 0.00070 0.00072 0.00088 0.00045 0.00015 161 4XZ -0.00008 0.00035 -0.00284 -0.00085 0.00005 162 4YZ -0.00097 -0.00115 -0.00183 -0.00253 -0.00018 163 17 H 1S -0.00494 -0.00778 -0.00593 -0.00324 -0.00068 164 2S -0.01909 -0.02055 0.00020 0.00655 -0.00050 165 18 C 1S 0.00006 0.00024 0.00355 0.00388 -0.00095 166 2S 0.00008 0.00027 -0.01071 -0.01124 0.00173 167 2PX -0.00453 0.00683 -0.02500 -0.03013 0.00119 168 2PY 0.00395 0.00470 -0.00368 -0.00042 0.00176 169 2PZ 0.00953 -0.00385 0.01346 -0.00317 0.00192 170 3S 0.00738 0.00273 -0.01195 -0.01029 0.00386 171 3PX -0.00097 0.00522 -0.01450 -0.01212 0.00107 172 3PY 0.00399 0.00383 -0.00380 -0.00662 0.00209 173 3PZ 0.00916 -0.00129 0.01049 0.00231 0.00143 174 4XX 0.00071 0.00085 -0.00076 -0.00087 -0.00027 175 4YY -0.00056 -0.00062 -0.00039 -0.00017 0.00007 176 4ZZ 0.00023 0.00007 0.00112 0.00146 0.00003 177 4XY 0.00075 0.00049 -0.00021 -0.00124 -0.00017 178 4XZ 0.00000 0.00026 -0.00072 0.00009 0.00032 179 4YZ -0.00061 0.00019 -0.00061 -0.00072 0.00030 180 19 H 1S -0.00042 -0.00015 -0.00048 0.00985 0.00026 181 2S -0.00068 -0.00131 0.00532 0.01620 -0.00100 182 20 C 1S 0.00439 0.00339 -0.00302 -0.00443 -0.00012 183 2S -0.01126 -0.00677 0.00758 0.00825 0.00057 184 2PX -0.00768 0.00085 0.01722 0.01771 0.00142 185 2PY 0.00369 0.00783 0.00584 0.00971 0.00055 186 2PZ 0.02220 0.03197 -0.01811 -0.02537 -0.00086 187 3S -0.02294 -0.02090 0.01228 0.01575 -0.00135 188 3PX -0.01447 -0.00899 0.02467 0.02137 0.00111 189 3PY -0.00290 -0.00136 -0.00825 -0.00597 0.00088 190 3PZ 0.01005 0.01115 -0.01100 -0.01328 -0.00184 191 4XX -0.00073 -0.00194 0.00065 0.00054 -0.00024 192 4YY -0.00042 0.00064 0.00016 0.00039 0.00007 193 4ZZ 0.00174 0.00171 -0.00079 -0.00100 0.00018 194 4XY -0.00054 0.00001 -0.00032 0.00005 0.00002 195 4XZ -0.00156 -0.00040 -0.00008 0.00010 0.00027 196 4YZ 0.00123 0.00145 0.00061 0.00059 0.00003 197 21 H 1S -0.00322 -0.00056 -0.00361 -0.00601 0.00008 198 2S 0.00146 0.00593 -0.01418 -0.01571 0.00206 199 22 C 1S 0.00244 0.00317 0.00009 0.00077 0.00013 200 2S -0.00981 -0.01028 0.00023 -0.00052 -0.00016 201 2PX -0.01874 -0.01622 -0.00504 0.00241 0.00365 202 2PY 0.00350 -0.00172 0.00092 -0.00338 -0.00066 203 2PZ 0.01071 -0.01072 0.00753 0.00024 -0.00452 204 3S -0.00413 -0.00497 0.00661 -0.00080 -0.00072 205 3PX -0.00772 -0.00129 -0.00199 0.00080 0.00342 206 3PY 0.00562 0.00569 0.00032 -0.00297 -0.00010 207 3PZ 0.00762 -0.00479 0.00896 0.00230 -0.00409 208 4XX -0.00078 -0.00059 0.00094 0.00125 0.00002 209 4YY -0.00034 -0.00016 -0.00013 -0.00043 0.00008 210 4ZZ 0.00063 0.00077 -0.00038 -0.00031 -0.00003 211 4XY 0.00006 0.00111 -0.00111 -0.00119 0.00004 212 4XZ -0.00082 -0.00040 0.00029 0.00043 0.00001 213 4YZ 0.00069 0.00052 0.00101 0.00043 0.00013 214 23 H 1S -0.00064 0.00749 -0.00039 -0.00083 0.00041 215 2S 0.00450 0.01320 -0.00010 -0.00166 0.00133 96 97 98 99 100 96 2S 0.13818 97 10 H 1S -0.02591 0.21465 98 2S -0.03097 0.15482 0.13766 99 11 O 1S -0.00381 0.00159 0.00225 2.07891 100 2S 0.00624 -0.00310 -0.00543 -0.18264 0.50314 101 2PX 0.04384 -0.01304 -0.02811 -0.00319 0.01056 102 2PY 0.04816 0.01241 0.02247 -0.04185 0.08139 103 2PZ 0.01148 -0.00793 -0.01463 0.00302 -0.00845 104 3S 0.00242 -0.01113 -0.00696 -0.24732 0.60169 105 3PX 0.03510 -0.01357 -0.02557 -0.00224 0.00708 106 3PY 0.02999 0.01073 0.01499 -0.03405 0.06172 107 3PZ 0.01161 -0.00836 -0.01351 0.00235 -0.00568 108 4XX 0.00155 0.00042 0.00030 -0.01172 -0.01095 109 4YY -0.00300 0.00017 -0.00045 -0.01035 -0.01113 110 4ZZ 0.00100 0.00042 0.00024 -0.01298 -0.00825 111 4XY 0.00010 -0.00021 -0.00011 0.00020 -0.00037 112 4XZ 0.00056 0.00006 0.00009 0.00130 -0.00278 113 4YZ 0.00111 -0.00012 -0.00021 -0.00034 0.00063 114 12 O 1S 0.00225 0.00341 -0.00440 0.00019 -0.00032 115 2S -0.00517 -0.00665 0.00720 -0.00032 0.00239 116 2PX -0.02860 -0.01159 0.04548 0.00036 -0.00037 117 2PY -0.02125 -0.01625 -0.04982 -0.00009 0.00460 118 2PZ -0.01603 -0.01528 0.01462 -0.00051 0.00023 119 3S -0.00700 -0.02295 0.00540 -0.00089 -0.00277 120 3PX -0.02576 -0.00648 0.03538 0.00028 0.00015 121 3PY -0.01489 -0.01370 -0.03026 -0.00017 0.00148 122 3PZ -0.01456 -0.01010 0.01397 -0.00040 -0.00005 123 4XX 0.00022 0.00188 0.00150 0.00004 0.00029 124 4YY -0.00038 -0.00075 -0.00320 0.00011 0.00030 125 4ZZ 0.00021 0.00067 0.00097 0.00003 0.00032 126 4XY 0.00008 -0.00143 0.00021 0.00000 0.00006 127 4XZ 0.00009 0.00076 0.00062 0.00001 0.00002 128 4YZ 0.00020 -0.00141 -0.00107 0.00002 -0.00004 129 13 C 1S -0.00057 -0.00027 -0.00061 0.00002 -0.00066 130 2S 0.00141 0.00062 0.00163 -0.00029 0.00175 131 2PX 0.00165 0.00007 0.00155 -0.00009 0.00214 132 2PY -0.00208 0.00086 0.00034 -0.00064 0.00306 133 2PZ -0.00042 -0.00053 -0.00145 -0.00003 -0.00232 134 3S -0.00020 0.00079 0.00337 0.00064 -0.00286 135 3PX 0.00079 0.00112 0.00107 0.00137 -0.00166 136 3PY -0.00547 0.00264 0.00475 -0.00050 0.00108 137 3PZ 0.00158 0.00022 0.00014 -0.00048 -0.00043 138 4XX 0.00005 -0.00011 -0.00001 -0.00006 0.00005 139 4YY 0.00009 -0.00004 0.00002 -0.00001 -0.00002 140 4ZZ -0.00019 -0.00011 -0.00010 -0.00004 0.00008 141 4XY -0.00048 0.00024 0.00056 0.00008 -0.00022 142 4XZ 0.00048 0.00013 0.00031 -0.00001 0.00009 143 4YZ 0.00025 -0.00015 -0.00033 0.00004 -0.00013 144 14 H 1S 0.00121 -0.00016 0.00079 -0.00027 0.00125 145 2S 0.00146 -0.00045 0.00009 -0.00085 0.00274 146 15 H 1S -0.00141 -0.00054 -0.00179 -0.00001 -0.00128 147 2S -0.00316 -0.00153 -0.00439 0.00049 -0.00151 148 16 C 1S 0.00049 -0.00019 -0.00059 -0.00034 0.00099 149 2S -0.00229 0.00075 0.00255 0.00053 -0.00079 150 2PX -0.01382 0.00077 0.00421 0.00175 -0.00126 151 2PY 0.00324 -0.00070 -0.00287 0.00258 -0.00623 152 2PZ 0.00925 -0.00060 -0.00537 0.00034 0.00161 153 3S 0.00001 -0.00093 0.00020 0.00562 -0.00668 154 3PX -0.00720 0.00122 0.00572 -0.00291 0.00814 155 3PY 0.00234 -0.00195 -0.00262 0.00319 -0.00783 156 3PZ 0.01066 -0.00243 -0.00776 0.00172 -0.00193 157 4XX 0.00103 -0.00033 -0.00069 0.00020 -0.00049 158 4YY -0.00009 0.00010 0.00007 0.00005 -0.00013 159 4ZZ -0.00129 0.00023 0.00072 -0.00013 0.00006 160 4XY 0.00040 -0.00001 0.00011 0.00017 -0.00050 161 4XZ 0.00044 0.00030 0.00054 -0.00006 -0.00004 162 4YZ -0.00035 0.00003 -0.00003 -0.00003 -0.00007 163 17 H 1S 0.00099 0.00044 -0.00068 0.00194 -0.00374 164 2S -0.00353 0.00379 0.00366 -0.00543 0.01074 165 18 C 1S -0.00250 0.00007 0.00014 0.00030 -0.00035 166 2S 0.00459 -0.00011 -0.00036 0.00011 -0.00091 167 2PX 0.00431 0.00362 0.00942 -0.00138 -0.00014 168 2PY 0.00296 -0.00103 -0.00292 -0.00066 0.00100 169 2PZ 0.00410 -0.00504 -0.01153 0.00030 -0.00010 170 3S 0.00536 -0.00025 0.00225 -0.00626 0.01165 171 3PX 0.00236 0.00348 0.00935 -0.00285 0.00377 172 3PY 0.00525 -0.00182 -0.00510 0.00133 -0.00266 173 3PZ 0.00180 -0.00428 -0.00882 -0.00159 0.00418 174 4XX -0.00061 0.00000 0.00013 0.00003 -0.00002 175 4YY 0.00023 0.00004 0.00002 0.00006 -0.00005 176 4ZZ 0.00010 -0.00001 -0.00016 0.00010 -0.00007 177 4XY -0.00033 0.00003 0.00006 -0.00002 0.00005 178 4XZ 0.00069 0.00002 0.00002 -0.00011 0.00022 179 4YZ 0.00074 -0.00009 -0.00024 -0.00004 0.00002 180 19 H 1S -0.00037 0.00024 0.00003 -0.00009 0.00077 181 2S -0.00333 0.00109 0.00229 -0.00075 0.00226 182 20 C 1S -0.00034 0.00042 0.00014 -0.00024 0.00076 183 2S 0.00142 -0.00092 -0.00007 0.00051 -0.00158 184 2PX 0.00518 -0.00476 -0.01153 0.00133 -0.00176 185 2PY 0.00219 0.00016 -0.00097 0.00102 -0.00161 186 2PZ -0.00510 0.00336 0.00906 -0.00086 0.00113 187 3S -0.00199 -0.00026 0.00027 -0.00014 0.00075 188 3PX 0.00519 -0.00292 -0.00734 0.00108 -0.00223 189 3PY 0.00072 0.00172 -0.00004 -0.00030 0.00154 190 3PZ -0.00601 0.00417 0.01037 -0.00066 0.00075 191 4XX -0.00057 0.00014 0.00028 -0.00002 0.00006 192 4YY 0.00006 0.00000 0.00015 -0.00011 0.00018 193 4ZZ 0.00054 -0.00035 -0.00075 0.00005 -0.00027 194 4XY 0.00002 -0.00004 -0.00013 -0.00005 0.00017 195 4XZ 0.00058 0.00002 0.00030 -0.00006 0.00012 196 4YZ 0.00011 0.00006 0.00009 0.00007 -0.00010 197 21 H 1S -0.00108 -0.00002 0.00144 -0.00065 0.00097 198 2S 0.00178 0.00044 -0.00079 -0.00103 0.00184 199 22 C 1S 0.00009 -0.00054 -0.00164 -0.00020 0.00037 200 2S -0.00027 0.00120 0.00315 -0.00013 0.00020 201 2PX 0.00976 0.00018 0.00160 -0.00008 -0.00143 202 2PY -0.00035 -0.00060 -0.00120 0.00070 -0.00113 203 2PZ -0.01107 0.00111 0.00235 0.00002 0.00084 204 3S 0.00271 0.00065 0.00054 0.00416 -0.00940 205 3PX 0.00984 -0.00047 -0.00054 0.00164 -0.00495 206 3PY 0.00198 -0.00160 -0.00396 0.00264 -0.00567 207 3PZ -0.00884 0.00093 0.00145 0.00115 -0.00200 208 4XX 0.00010 -0.00019 -0.00045 0.00001 -0.00001 209 4YY 0.00013 0.00000 0.00002 -0.00002 0.00004 210 4ZZ -0.00026 0.00016 0.00042 -0.00010 0.00024 211 4XY 0.00012 0.00021 0.00044 -0.00003 -0.00003 212 4XZ 0.00001 0.00021 0.00048 0.00002 -0.00006 213 4YZ 0.00027 -0.00032 -0.00073 0.00004 -0.00003 214 23 H 1S 0.00033 0.00026 0.00014 -0.00014 0.00032 215 2S 0.00295 -0.00098 -0.00255 0.00074 -0.00187 101 102 103 104 105 101 2PX 0.75930 102 2PY -0.00323 0.60611 103 2PZ 0.12274 -0.00994 0.62226 104 3S 0.00241 0.26018 -0.00640 0.78111 105 3PX 0.52343 -0.01026 0.09587 -0.00185 0.36327 106 3PY -0.00353 0.32349 -0.00464 0.15539 -0.00648 107 3PZ 0.09596 -0.00118 0.41399 -0.00261 0.07393 108 4XX -0.00327 0.00480 -0.00167 -0.01190 -0.00222 109 4YY 0.00247 -0.04236 -0.00199 -0.02511 0.00221 110 4ZZ 0.00205 0.00486 0.00398 -0.00854 0.00143 111 4XY -0.03450 -0.00167 -0.00052 -0.00063 -0.02301 112 4XZ 0.00296 -0.00020 -0.00279 -0.00357 0.00196 113 4YZ -0.00067 0.00196 -0.03388 0.00081 -0.00089 114 12 O 1S 0.00006 0.00024 -0.00022 -0.00092 0.00009 115 2S -0.00034 -0.00453 -0.00017 -0.00265 -0.00014 116 2PX 0.02231 -0.00257 -0.02379 -0.00443 0.01610 117 2PY 0.00520 -0.00157 -0.00860 -0.01732 0.00486 118 2PZ -0.02018 0.00503 0.03761 0.00621 -0.01706 119 3S 0.00042 0.01387 0.00284 0.01267 -0.00032 120 3PX 0.01493 -0.00342 -0.01931 -0.00424 0.01064 121 3PY 0.00359 0.00341 -0.00524 -0.00597 0.00305 122 3PZ -0.01744 0.00382 0.02781 0.00631 -0.01465 123 4XX -0.00033 -0.00113 0.00019 -0.00017 -0.00025 124 4YY 0.00013 -0.00056 -0.00058 -0.00179 0.00021 125 4ZZ -0.00002 -0.00144 -0.00032 -0.00003 -0.00001 126 4XY 0.00055 -0.00041 -0.00085 -0.00008 0.00050 127 4XZ 0.00031 0.00003 -0.00051 -0.00012 0.00024 128 4YZ -0.00071 0.00034 0.00124 -0.00013 -0.00055 129 13 C 1S 0.00272 -0.00008 -0.00150 0.00267 0.00187 130 2S -0.00366 -0.00101 0.00435 -0.00361 -0.00330 131 2PX -0.00145 -0.00302 -0.00034 -0.00819 -0.00136 132 2PY -0.00799 -0.00236 -0.00804 -0.00527 -0.00738 133 2PZ 0.00908 -0.00119 -0.00428 0.01234 0.00713 134 3S -0.02426 0.01837 0.00894 -0.00510 -0.01830 135 3PX 0.00883 -0.01021 -0.00560 -0.00858 0.00505 136 3PY -0.01384 0.00600 -0.00479 -0.00178 -0.01139 137 3PZ 0.00328 -0.00389 0.00687 0.00866 0.00178 138 4XX 0.00022 -0.00005 0.00045 0.00056 0.00022 139 4YY -0.00011 0.00019 0.00036 -0.00023 -0.00013 140 4ZZ 0.00085 0.00010 -0.00076 0.00024 0.00063 141 4XY 0.00094 -0.00035 -0.00162 -0.00006 0.00062 142 4XZ -0.00154 0.00008 0.00146 -0.00035 -0.00114 143 4YZ -0.00036 0.00017 0.00148 0.00008 -0.00010 144 14 H 1S -0.00301 -0.00192 0.00038 -0.00163 -0.00218 145 2S -0.00059 0.00111 -0.00911 0.00115 0.00094 146 15 H 1S 0.00670 0.00086 -0.00445 0.00652 0.00511 147 2S 0.01719 -0.00229 -0.01536 0.00182 0.01303 148 16 C 1S -0.00978 0.00181 0.01011 0.00052 -0.00557 149 2S 0.02061 -0.00128 -0.02139 -0.00712 0.01204 150 2PX 0.03899 -0.00472 -0.05342 -0.01730 0.02740 151 2PY 0.01753 -0.00034 0.00464 -0.01094 0.01179 152 2PZ -0.02109 0.00110 0.02875 -0.01575 -0.01585 153 3S 0.06542 -0.03560 -0.04166 -0.01917 0.04223 154 3PX -0.00769 0.00307 -0.00968 0.00775 -0.00477 155 3PY 0.03603 0.00156 0.01132 -0.01227 0.02558 156 3PZ 0.00931 -0.01181 0.03574 -0.01232 0.00752 157 4XX 0.00083 0.00095 0.00268 -0.00001 0.00115 158 4YY -0.00032 -0.00074 -0.00066 -0.00090 -0.00044 159 4ZZ -0.00039 0.00008 -0.00152 0.00042 -0.00050 160 4XY -0.00113 0.00060 0.00175 -0.00026 -0.00065 161 4XZ -0.00162 -0.00044 0.00081 0.00062 -0.00131 162 4YZ 0.00037 -0.00058 -0.00145 0.00060 0.00016 163 17 H 1S 0.00712 -0.00344 -0.00461 -0.01155 0.00326 164 2S -0.07036 0.01840 -0.00024 0.01626 -0.05101 165 18 C 1S 0.00164 -0.00090 -0.00396 -0.00252 0.00137 166 2S -0.00140 -0.00010 0.00795 0.00430 -0.00009 167 2PX -0.01441 -0.00044 0.00882 0.02229 -0.01127 168 2PY -0.00533 0.00137 0.00981 0.00602 -0.00443 169 2PZ 0.00135 0.00512 0.01845 -0.00575 0.00278 170 3S -0.02310 0.01045 0.03062 0.02385 -0.01437 171 3PX -0.01587 0.00446 0.01275 0.01877 -0.01167 172 3PY 0.00634 0.00021 0.01694 -0.00240 0.00536 173 3PZ -0.00738 0.00859 0.01707 -0.00040 -0.00325 174 4XX 0.00090 -0.00047 -0.00184 0.00002 0.00054 175 4YY 0.00020 -0.00012 0.00021 -0.00034 0.00020 176 4ZZ -0.00085 -0.00006 0.00086 -0.00048 -0.00062 177 4XY 0.00035 0.00006 -0.00045 0.00009 0.00024 178 4XZ -0.00056 0.00042 0.00146 0.00040 -0.00038 179 4YZ -0.00055 0.00019 0.00179 0.00051 -0.00038 180 19 H 1S 0.00086 -0.00079 -0.00421 -0.00187 0.00038 181 2S -0.00668 0.00057 -0.00747 -0.00081 -0.00535 182 20 C 1S -0.00106 -0.00080 -0.00453 0.00026 -0.00053 183 2S -0.00021 0.00404 0.00826 -0.00049 0.00014 184 2PX -0.00065 0.00856 0.02566 -0.01485 0.00218 185 2PY -0.00047 0.00352 0.00955 -0.00962 0.00053 186 2PZ -0.00461 -0.00694 -0.01433 0.01071 -0.00441 187 3S 0.00936 -0.00306 0.02292 -0.00283 0.00594 188 3PX 0.00352 0.01061 0.02796 -0.01037 0.00413 189 3PY 0.00456 -0.01105 0.00851 -0.00128 0.00266 190 3PZ -0.00483 -0.00363 -0.01943 0.00764 -0.00456 191 4XX 0.00007 0.00016 -0.00159 -0.00046 0.00004 192 4YY -0.00086 0.00013 -0.00007 0.00045 -0.00068 193 4ZZ 0.00028 0.00061 0.00047 0.00001 0.00034 194 4XY -0.00026 -0.00021 0.00007 -0.00005 -0.00024 195 4XZ -0.00014 -0.00009 0.00115 0.00071 -0.00016 196 4YZ 0.00044 0.00030 0.00067 -0.00046 0.00037 197 21 H 1S -0.00250 -0.00245 -0.00328 0.00698 -0.00238 198 2S -0.00647 -0.00780 -0.00305 0.00873 -0.00562 199 22 C 1S -0.00210 -0.00008 0.00056 0.00128 -0.00179 200 2S 0.00200 -0.00089 -0.00203 0.00069 0.00152 201 2PX 0.00090 0.00254 0.01742 0.00744 0.00036 202 2PY 0.00515 0.00031 -0.00348 -0.00640 0.00504 203 2PZ 0.00375 -0.00332 -0.02595 -0.00377 0.00183 204 3S 0.02212 0.00431 0.00221 -0.01266 0.01628 205 3PX 0.00787 0.00593 0.01484 0.00038 0.00585 206 3PY 0.01148 0.00163 0.00026 -0.00971 0.00903 207 3PZ 0.00557 -0.00189 -0.02271 -0.00723 0.00338 208 4XX -0.00040 0.00036 0.00063 -0.00039 -0.00023 209 4YY -0.00001 -0.00011 0.00032 0.00018 0.00003 210 4ZZ -0.00069 -0.00037 -0.00064 0.00062 -0.00057 211 4XY -0.00114 -0.00008 0.00043 0.00072 -0.00083 212 4XZ 0.00006 0.00014 0.00035 0.00008 0.00000 213 4YZ 0.00008 0.00041 0.00126 -0.00060 0.00019 214 23 H 1S -0.00386 0.00047 0.00472 0.00101 -0.00269 215 2S -0.00152 0.00280 0.00819 -0.00112 -0.00059 106 107 108 109 110 106 3PY 0.17476 107 3PZ -0.00028 0.27736 108 4XX 0.00238 -0.00109 0.00052 109 4YY -0.02251 -0.00165 -0.00010 0.00329 110 4ZZ 0.00243 0.00265 0.00040 -0.00015 0.00041 111 4XY -0.00077 -0.00080 0.00015 -0.00002 -0.00009 112 4XZ -0.00016 -0.00178 0.00006 0.00008 0.00004 113 4YZ 0.00101 -0.02201 0.00010 0.00002 -0.00020 114 12 O 1S 0.00027 -0.00012 0.00003 0.00010 0.00003 115 2S -0.00148 -0.00037 0.00031 0.00029 0.00031 116 2PX -0.00059 -0.01977 -0.00003 0.00022 0.00029 117 2PY 0.00389 -0.00666 0.00128 0.00069 0.00158 118 2PZ 0.00180 0.02828 -0.00011 -0.00043 -0.00049 119 3S 0.00363 0.00309 -0.00020 -0.00164 -0.00011 120 3PX -0.00096 -0.01607 0.00000 0.00032 0.00024 121 3PY 0.00329 -0.00390 0.00058 -0.00008 0.00082 122 3PZ 0.00101 0.02099 -0.00016 -0.00041 -0.00042 123 4XX -0.00049 0.00010 -0.00002 0.00010 -0.00003 124 4YY 0.00018 -0.00050 0.00010 0.00010 0.00011 125 4ZZ -0.00074 -0.00026 -0.00003 0.00010 -0.00004 126 4XY -0.00021 -0.00069 -0.00001 0.00002 0.00000 127 4XZ 0.00007 -0.00040 0.00000 0.00001 0.00001 128 4YZ 0.00021 0.00099 0.00001 -0.00001 -0.00001 129 13 C 1S -0.00097 -0.00155 -0.00016 -0.00016 -0.00024 130 2S 0.00101 0.00403 0.00018 0.00039 0.00041 131 2PX 0.00113 0.00008 0.00057 0.00058 0.00063 132 2PY -0.00043 -0.00683 0.00007 0.00086 0.00051 133 2PZ -0.00427 -0.00399 -0.00062 -0.00062 -0.00109 134 3S 0.01189 0.00783 0.00053 -0.00062 0.00064 135 3PX -0.00451 -0.00309 0.00021 0.00088 0.00022 136 3PY 0.00392 -0.00421 0.00013 -0.00004 0.00040 137 3PZ -0.00412 0.00605 -0.00048 -0.00018 -0.00077 138 4XX -0.00016 0.00023 -0.00003 -0.00001 -0.00003 139 4YY 0.00020 0.00036 0.00002 -0.00002 0.00002 140 4ZZ 0.00000 -0.00055 -0.00001 0.00000 -0.00002 141 4XY -0.00029 -0.00132 0.00001 0.00001 -0.00002 142 4XZ 0.00020 0.00118 0.00001 0.00002 0.00005 143 4YZ 0.00014 0.00115 -0.00001 -0.00004 -0.00001 144 14 H 1S -0.00022 0.00017 0.00013 0.00026 0.00023 145 2S 0.00088 -0.00826 0.00004 -0.00007 0.00029 146 15 H 1S -0.00159 -0.00377 -0.00037 -0.00032 -0.00059 147 2S -0.00266 -0.01245 -0.00014 -0.00001 -0.00048 148 16 C 1S 0.00146 0.00701 0.00004 0.00021 0.00040 149 2S 0.00028 -0.01506 0.00061 0.00021 0.00018 150 2PX 0.00013 -0.04301 0.00159 0.00089 0.00033 151 2PY 0.00197 0.00449 0.00077 -0.00059 0.00005 152 2PZ 0.00496 0.02203 0.00050 0.00065 0.00143 153 3S -0.01920 -0.02566 0.00010 0.00257 -0.00050 154 3PX 0.00231 -0.01073 0.00055 -0.00038 -0.00015 155 3PY 0.00172 0.00751 0.00039 -0.00008 0.00037 156 3PZ -0.00483 0.02579 -0.00004 0.00103 0.00069 157 4XX 0.00038 0.00166 -0.00001 -0.00003 -0.00002 158 4YY -0.00019 -0.00029 0.00004 0.00002 0.00003 159 4ZZ -0.00005 -0.00116 -0.00003 0.00000 -0.00001 160 4XY 0.00033 0.00134 -0.00002 -0.00003 -0.00001 161 4XZ -0.00041 0.00086 -0.00008 0.00001 -0.00002 162 4YZ -0.00050 -0.00103 -0.00002 -0.00004 -0.00006 163 17 H 1S 0.00039 -0.00211 0.00075 -0.00010 0.00024 164 2S 0.01175 0.00034 0.00051 -0.00209 -0.00002 165 18 C 1S 0.00027 -0.00263 0.00017 0.00001 0.00007 166 2S -0.00142 0.00645 -0.00048 -0.00008 -0.00030 167 2PX -0.00529 0.01042 -0.00150 -0.00077 -0.00118 168 2PY -0.00067 0.00739 -0.00036 -0.00009 -0.00009 169 2PZ 0.00423 0.01183 0.00025 -0.00004 0.00040 170 3S 0.00379 0.01912 -0.00062 -0.00113 -0.00029 171 3PX -0.00052 0.01005 -0.00082 -0.00089 -0.00059 172 3PY -0.00003 0.01245 -0.00007 0.00001 0.00007 173 3PZ 0.00642 0.00965 0.00043 -0.00038 0.00042 174 4XX -0.00034 -0.00139 0.00000 0.00003 -0.00002 175 4YY 0.00004 0.00018 0.00002 0.00000 0.00001 176 4ZZ 0.00005 0.00062 0.00001 0.00003 0.00004 177 4XY 0.00005 -0.00037 0.00001 -0.00002 -0.00001 178 4XZ 0.00020 0.00114 -0.00002 -0.00001 0.00001 179 4YZ 0.00006 0.00157 -0.00004 -0.00004 -0.00001 180 19 H 1S -0.00012 -0.00386 0.00016 0.00025 0.00018 181 2S 0.00088 -0.00673 0.00026 0.00016 0.00023 182 20 C 1S -0.00053 -0.00348 0.00007 0.00006 0.00001 183 2S 0.00265 0.00657 0.00006 -0.00033 0.00009 184 2PX 0.00962 0.02126 0.00062 -0.00004 0.00086 185 2PY 0.00482 0.00800 0.00062 -0.00009 0.00049 186 2PZ -0.00665 -0.01105 -0.00036 -0.00020 -0.00058 187 3S -0.00005 0.01667 0.00007 0.00010 0.00031 188 3PX 0.00931 0.02229 0.00040 -0.00025 0.00064 189 3PY -0.00559 0.00645 -0.00007 0.00056 -0.00004 190 3PZ -0.00411 -0.01465 -0.00025 -0.00020 -0.00041 191 4XX 0.00018 -0.00137 0.00005 0.00001 0.00001 192 4YY -0.00001 0.00001 -0.00003 0.00000 0.00001 193 4ZZ 0.00033 0.00047 0.00000 -0.00005 -0.00001 194 4XY -0.00006 0.00013 0.00001 0.00001 0.00002 195 4XZ -0.00018 0.00093 -0.00004 -0.00002 -0.00002 196 4YZ 0.00031 0.00053 0.00003 0.00000 0.00002 197 21 H 1S -0.00317 -0.00266 -0.00042 -0.00004 -0.00030 198 2S -0.00677 -0.00222 -0.00057 0.00022 -0.00048 199 22 C 1S -0.00031 0.00061 -0.00011 0.00001 -0.00002 200 2S -0.00066 -0.00203 0.00001 -0.00003 -0.00010 201 2PX -0.00033 0.01498 -0.00064 -0.00042 -0.00032 202 2PY 0.00174 -0.00298 0.00034 0.00002 0.00012 203 2PZ -0.00184 -0.02354 0.00054 0.00037 0.00003 204 3S 0.00312 0.00241 0.00036 -0.00008 0.00016 205 3PX 0.00232 0.01356 -0.00038 -0.00039 -0.00007 206 3PY 0.00187 0.00076 0.00031 0.00005 0.00019 207 3PZ -0.00058 -0.01891 0.00047 0.00040 0.00007 208 4XX 0.00035 0.00055 0.00002 0.00000 0.00003 209 4YY -0.00011 0.00024 -0.00002 0.00001 -0.00001 210 4ZZ -0.00032 -0.00050 -0.00002 0.00000 -0.00002 211 4XY -0.00021 0.00051 -0.00005 -0.00002 -0.00004 212 4XZ 0.00004 0.00026 0.00000 -0.00001 0.00000 213 4YZ 0.00039 0.00089 0.00003 0.00000 0.00004 214 23 H 1S 0.00024 0.00415 -0.00008 -0.00003 0.00003 215 2S 0.00157 0.00735 -0.00009 -0.00009 0.00008 111 112 113 114 115 111 4XY 0.00184 112 4XZ -0.00017 0.00006 113 4YZ -0.00016 0.00018 0.00201 114 12 O 1S 0.00000 0.00001 -0.00002 2.07877 115 2S -0.00003 0.00001 0.00004 -0.18247 0.50279 116 2PX -0.00065 0.00034 0.00072 -0.00560 0.01358 117 2PY -0.00037 -0.00004 0.00039 0.04132 -0.08126 118 2PZ 0.00076 -0.00045 -0.00118 0.00388 -0.01015 119 3S 0.00004 -0.00012 0.00020 -0.24590 0.59985 120 3PX -0.00052 0.00026 0.00056 -0.00460 0.01033 121 3PY -0.00024 -0.00006 0.00027 0.03437 -0.06283 122 3PZ 0.00064 -0.00037 -0.00093 0.00297 -0.00680 123 4XX 0.00001 0.00000 -0.00002 -0.01177 -0.01083 124 4YY -0.00001 0.00001 0.00001 -0.01049 -0.01104 125 4ZZ 0.00000 0.00000 0.00001 -0.01293 -0.00836 126 4XY 0.00000 0.00001 0.00002 -0.00035 0.00047 127 4XZ -0.00001 0.00001 0.00001 0.00125 -0.00272 128 4YZ 0.00003 -0.00001 -0.00002 0.00046 -0.00083 129 13 C 1S 0.00000 -0.00001 -0.00001 -0.00004 -0.00045 130 2S 0.00006 0.00002 0.00008 -0.00013 0.00128 131 2PX -0.00031 -0.00007 0.00038 -0.00003 0.00189 132 2PY 0.00015 0.00009 0.00033 0.00056 -0.00303 133 2PZ -0.00011 -0.00005 0.00007 -0.00019 -0.00148 134 3S 0.00085 0.00008 -0.00011 0.00066 -0.00251 135 3PX -0.00081 0.00003 0.00058 0.00094 -0.00119 136 3PY 0.00021 0.00006 0.00008 0.00052 -0.00107 137 3PZ -0.00010 -0.00015 -0.00018 -0.00074 0.00050 138 4XX 0.00002 -0.00001 -0.00002 -0.00006 0.00007 139 4YY -0.00001 -0.00001 -0.00001 -0.00004 0.00009 140 4ZZ -0.00003 0.00001 0.00002 0.00001 -0.00004 141 4XY -0.00006 -0.00001 0.00003 -0.00003 0.00015 142 4XZ 0.00006 0.00000 -0.00002 0.00003 0.00001 143 4YZ 0.00004 0.00000 -0.00005 -0.00005 0.00010 144 14 H 1S 0.00003 -0.00004 0.00019 -0.00023 0.00125 145 2S 0.00020 0.00007 0.00030 -0.00046 0.00185 146 15 H 1S -0.00005 0.00005 0.00003 0.00000 -0.00142 147 2S -0.00059 0.00014 0.00044 0.00042 -0.00173 148 16 C 1S 0.00056 0.00005 -0.00044 -0.00015 0.00072 149 2S -0.00135 -0.00003 0.00089 0.00057 -0.00162 150 2PX -0.00251 0.00002 0.00149 0.00115 -0.00141 151 2PY -0.00110 -0.00034 0.00025 -0.00113 0.00163 152 2PZ 0.00086 -0.00016 -0.00053 -0.00066 0.00114 153 3S -0.00362 0.00020 0.00261 -0.00030 0.00062 154 3PX 0.00029 -0.00034 -0.00047 0.00059 -0.00142 155 3PY -0.00152 0.00003 -0.00036 0.00029 -0.00144 156 3PZ 0.00012 -0.00010 -0.00120 -0.00072 0.00105 157 4XX 0.00015 0.00000 -0.00013 0.00000 -0.00010 158 4YY -0.00007 -0.00002 0.00006 -0.00014 0.00021 159 4ZZ -0.00007 0.00003 0.00002 0.00010 -0.00033 160 4XY 0.00011 0.00000 -0.00007 0.00008 -0.00024 161 4XZ 0.00006 -0.00001 0.00001 -0.00008 0.00018 162 4YZ -0.00007 -0.00001 0.00005 -0.00006 0.00006 163 17 H 1S -0.00089 -0.00029 0.00051 -0.00079 0.00120 164 2S 0.00238 -0.00064 -0.00020 -0.00122 0.00227 165 18 C 1S -0.00032 0.00003 0.00006 -0.00009 0.00033 166 2S 0.00045 0.00000 -0.00015 -0.00013 -0.00006 167 2PX 0.00092 -0.00006 -0.00024 -0.00027 -0.00078 168 2PY 0.00073 0.00010 -0.00033 -0.00032 0.00080 169 2PZ 0.00052 0.00015 -0.00064 0.00034 -0.00030 170 3S 0.00189 -0.00032 -0.00186 0.00257 -0.00631 171 3PX 0.00094 -0.00020 -0.00077 0.00063 -0.00263 172 3PY 0.00023 0.00002 -0.00055 -0.00151 0.00345 173 3PZ 0.00083 -0.00002 -0.00094 0.00126 -0.00253 174 4XX -0.00006 0.00001 0.00005 0.00004 -0.00006 175 4YY -0.00001 -0.00002 0.00001 -0.00004 0.00006 176 4ZZ 0.00005 0.00000 -0.00003 -0.00003 0.00014 177 4XY -0.00003 0.00000 0.00001 0.00002 0.00000 178 4XZ 0.00007 -0.00001 -0.00004 0.00000 -0.00004 179 4YZ 0.00004 -0.00001 -0.00004 -0.00006 0.00010 180 19 H 1S -0.00002 0.00000 0.00015 -0.00007 0.00028 181 2S 0.00015 -0.00002 0.00011 0.00047 -0.00110 182 20 C 1S -0.00003 0.00000 0.00011 -0.00013 0.00063 183 2S 0.00016 -0.00002 -0.00017 0.00008 0.00021 184 2PX 0.00025 0.00016 -0.00055 0.00124 -0.00075 185 2PY 0.00000 0.00001 -0.00020 -0.00133 0.00372 186 2PZ -0.00015 -0.00016 0.00014 0.00008 0.00153 187 3S -0.00054 -0.00012 -0.00094 0.00433 -0.00437 188 3PX 0.00012 0.00015 -0.00067 -0.00097 0.00396 189 3PY -0.00041 -0.00011 -0.00037 -0.00165 0.00500 190 3PZ -0.00014 -0.00008 0.00051 0.00124 -0.00204 191 4XX -0.00002 0.00001 0.00005 0.00008 -0.00033 192 4YY 0.00003 0.00000 0.00000 0.00000 -0.00009 193 4ZZ 0.00001 0.00000 0.00000 -0.00013 -0.00002 194 4XY -0.00001 0.00000 0.00001 -0.00012 0.00044 195 4XZ 0.00002 -0.00001 -0.00003 -0.00008 0.00001 196 4YZ 0.00000 0.00001 -0.00002 0.00002 0.00002 197 21 H 1S 0.00008 -0.00005 0.00001 0.00126 -0.00247 198 2S 0.00014 -0.00013 -0.00001 -0.00373 0.00785 199 22 C 1S 0.00016 0.00001 -0.00005 0.00019 -0.00036 200 2S -0.00019 -0.00007 0.00010 -0.00002 -0.00047 201 2PX 0.00038 -0.00015 -0.00035 -0.00095 -0.00008 202 2PY -0.00041 -0.00008 0.00015 0.00043 -0.00081 203 2PZ -0.00043 0.00008 0.00058 0.00016 -0.00028 204 3S -0.00095 0.00013 0.00035 -0.00377 0.00639 205 3PX 0.00007 0.00003 -0.00010 -0.00182 0.00199 206 3PY -0.00048 0.00006 0.00018 -0.00109 0.00216 207 3PZ -0.00055 0.00018 0.00074 -0.00079 0.00208 208 4XX 0.00003 0.00001 -0.00001 0.00007 -0.00007 209 4YY 0.00001 0.00000 -0.00001 0.00005 -0.00002 210 4ZZ 0.00002 -0.00001 0.00001 0.00006 0.00004 211 4XY 0.00005 0.00000 -0.00002 -0.00001 0.00002 212 4XZ 0.00000 0.00000 -0.00001 -0.00006 0.00015 213 4YZ 0.00003 0.00001 -0.00004 0.00006 -0.00007 214 23 H 1S 0.00019 0.00006 -0.00016 -0.00002 0.00061 215 2S 0.00027 0.00012 -0.00017 -0.00044 0.00151 116 117 118 119 120 116 2PX 0.75293 117 2PY 0.00958 0.60116 118 2PZ 0.12185 0.01534 0.63297 119 3S 0.02277 -0.24834 -0.01070 0.76919 120 3PX 0.51952 0.01902 0.09499 0.01255 0.36075 121 3PY 0.01534 0.32676 0.00764 -0.15241 0.01716 122 3PZ 0.09501 0.00371 0.42587 -0.00475 0.07281 123 4XX -0.00633 -0.00504 -0.00202 -0.01181 -0.00434 124 4YY 0.00295 0.04179 -0.00224 -0.02393 0.00275 125 4ZZ 0.00159 -0.00508 0.00527 -0.00855 0.00105 126 4XY 0.03375 -0.00278 0.00064 0.00183 0.02255 127 4XZ 0.00358 0.00028 -0.00440 -0.00340 0.00234 128 4YZ 0.00085 0.00248 0.03330 -0.00140 0.00103 129 13 C 1S 0.00292 0.00064 -0.00363 0.00230 0.00184 130 2S -0.00524 -0.00112 0.00919 -0.00360 -0.00407 131 2PX -0.00365 0.00157 0.00499 -0.00721 -0.00246 132 2PY 0.00662 -0.00252 0.00535 0.00621 0.00604 133 2PZ 0.00835 0.00360 -0.01158 0.01042 0.00600 134 3S -0.02008 -0.01728 0.02016 -0.00577 -0.01441 135 3PX 0.00620 0.00844 -0.00396 -0.00705 0.00367 136 3PY 0.01126 0.00459 0.00418 0.00209 0.00929 137 3PZ -0.00361 0.00142 0.00684 0.00750 -0.00366 138 4XX 0.00005 -0.00010 0.00058 0.00058 0.00006 139 4YY -0.00055 -0.00027 0.00054 -0.00008 -0.00050 140 4ZZ 0.00124 -0.00011 -0.00103 0.00012 0.00095 141 4XY -0.00147 -0.00053 0.00237 -0.00005 -0.00107 142 4XZ -0.00167 -0.00027 0.00192 -0.00043 -0.00126 143 4YZ 0.00117 0.00040 -0.00219 -0.00004 0.00077 144 14 H 1S -0.00460 0.00091 0.00406 -0.00149 -0.00318 145 2S -0.00013 0.00019 -0.00786 0.00077 0.00105 146 15 H 1S 0.01053 0.00125 -0.01253 0.00614 0.00777 147 2S 0.02476 0.00655 -0.03330 0.00224 0.01844 148 16 C 1S 0.00079 0.00162 -0.00639 -0.00073 0.00068 149 2S -0.00289 -0.00591 0.01273 -0.00100 -0.00192 150 2PX -0.00191 -0.00890 0.01942 -0.01298 0.00078 151 2PY 0.00304 0.00609 -0.01308 0.01169 0.00111 152 2PZ -0.00739 0.00561 -0.00541 0.00746 -0.00593 153 3S 0.00285 -0.00279 0.03506 -0.00097 0.00044 154 3PX -0.00625 -0.01327 0.03542 -0.00554 -0.00391 155 3PY -0.00693 -0.00824 -0.00833 0.00293 -0.00453 156 3PZ -0.00647 0.00407 -0.01082 0.00531 -0.00548 157 4XX 0.00105 -0.00021 -0.00194 -0.00045 0.00076 158 4YY -0.00070 0.00005 -0.00015 0.00069 -0.00058 159 4ZZ 0.00014 -0.00087 0.00129 -0.00033 0.00024 160 4XY 0.00023 -0.00039 0.00038 -0.00004 0.00021 161 4XZ -0.00082 0.00005 0.00168 0.00072 -0.00069 162 4YZ -0.00035 0.00051 -0.00076 0.00060 -0.00030 163 17 H 1S -0.00335 0.00369 -0.00257 0.00834 -0.00318 164 2S -0.00725 0.00954 -0.00685 0.00948 -0.00611 165 18 C 1S -0.00119 0.00015 -0.00003 -0.00005 -0.00110 166 2S 0.00155 0.00086 -0.00101 0.00197 0.00135 167 2PX -0.01043 -0.00507 0.03038 0.00784 -0.00888 168 2PY 0.00058 0.00168 -0.00758 0.00160 -0.00131 169 2PZ 0.01793 0.00653 -0.04161 -0.00457 0.01341 170 3S 0.00072 -0.00649 0.01380 -0.00413 0.00058 171 3PX -0.01007 -0.00887 0.03245 0.00415 -0.00807 172 3PY 0.00260 0.00376 -0.01047 0.00374 0.00096 173 3PZ 0.01373 0.00390 -0.03343 -0.00714 0.01017 174 4XX -0.00008 -0.00034 0.00031 -0.00051 -0.00003 175 4YY -0.00024 0.00022 -0.00003 0.00040 -0.00016 176 4ZZ -0.00056 0.00020 0.00006 0.00016 -0.00042 177 4XY 0.00107 -0.00002 -0.00037 -0.00036 0.00080 178 4XZ -0.00040 -0.00021 0.00077 0.00024 -0.00035 179 4YZ -0.00029 0.00035 -0.00073 0.00049 -0.00033 180 19 H 1S -0.00358 -0.00061 0.00394 0.00017 -0.00269 181 2S -0.00530 -0.00322 0.00804 -0.00101 -0.00371 182 20 C 1S -0.00642 -0.00222 0.00849 -0.00018 -0.00377 183 2S 0.01374 0.00207 -0.01543 -0.00642 0.00774 184 2PX 0.04332 0.01126 -0.06589 -0.01596 0.03182 185 2PY -0.01080 -0.00067 0.00042 0.00319 -0.00669 186 2PZ -0.03097 -0.00730 0.04774 -0.00884 -0.02349 187 3S 0.04008 0.03160 -0.04110 -0.01678 0.02609 188 3PX 0.01729 0.00407 -0.03411 -0.00066 0.01379 189 3PY -0.02582 0.00351 0.00203 0.00595 -0.01802 190 3PZ -0.00107 0.00217 0.04497 -0.00674 -0.00097 191 4XX 0.00071 -0.00028 0.00121 0.00001 0.00084 192 4YY -0.00022 0.00001 0.00066 -0.00065 -0.00030 193 4ZZ 0.00028 0.00010 -0.00131 0.00045 0.00012 194 4XY 0.00042 0.00048 -0.00093 0.00013 0.00024 195 4XZ -0.00169 -0.00007 0.00127 0.00053 -0.00141 196 4YZ -0.00027 -0.00031 0.00072 -0.00030 -0.00013 197 21 H 1S 0.00375 0.00188 0.00016 -0.00784 0.00102 198 2S -0.05301 -0.01608 0.01731 0.01133 -0.03845 199 22 C 1S 0.00137 0.00071 -0.00306 -0.00101 0.00109 200 2S -0.00396 0.00004 0.00775 0.00425 -0.00220 201 2PX -0.01369 -0.00078 0.01061 0.01553 -0.01140 202 2PY 0.00520 0.00030 -0.00435 -0.00357 0.00543 203 2PZ 0.00090 -0.00330 0.01013 -0.00189 0.00188 204 3S 0.00319 -0.00632 0.01193 0.01316 0.00334 205 3PX -0.00596 -0.00437 0.00639 0.01137 -0.00539 206 3PY 0.00306 -0.00035 -0.01399 0.00049 0.00223 207 3PZ 0.00177 -0.00585 0.00698 -0.00077 0.00300 208 4XX 0.00158 0.00065 -0.00268 -0.00032 0.00109 209 4YY 0.00017 0.00019 -0.00018 -0.00023 0.00018 210 4ZZ -0.00187 -0.00027 0.00249 -0.00007 -0.00137 211 4XY -0.00092 -0.00019 0.00154 0.00005 -0.00069 212 4XZ -0.00044 -0.00036 0.00131 0.00023 -0.00033 213 4YZ 0.00120 0.00041 -0.00267 -0.00056 0.00090 214 23 H 1S 0.00181 0.00097 -0.00392 -0.00242 0.00111 215 2S 0.00041 -0.00027 -0.00973 -0.00228 -0.00017 121 122 123 124 125 121 3PY 0.17976 122 3PZ 0.00180 0.28888 123 4XX -0.00259 -0.00139 0.00056 124 4YY 0.02268 -0.00188 -0.00014 0.00324 125 4ZZ -0.00256 0.00356 0.00039 -0.00018 0.00043 126 4XY -0.00105 0.00090 -0.00029 -0.00005 0.00009 127 4XZ 0.00026 -0.00283 0.00004 0.00011 0.00002 128 4YZ 0.00123 0.02181 -0.00010 -0.00001 0.00026 129 13 C 1S 0.00134 -0.00318 -0.00016 -0.00011 -0.00024 130 2S -0.00239 0.00799 0.00021 0.00028 0.00044 131 2PX -0.00208 0.00413 0.00058 0.00044 0.00063 132 2PY -0.00062 0.00459 -0.00018 -0.00091 -0.00048 133 2PZ 0.00565 -0.01003 -0.00055 -0.00036 -0.00099 134 3S -0.01190 0.01590 0.00061 -0.00056 0.00068 135 3PX 0.00352 -0.00184 0.00020 0.00075 0.00020 136 3PY 0.00305 0.00372 -0.00018 -0.00004 -0.00034 137 3PZ 0.00204 0.00627 -0.00039 -0.00019 -0.00055 138 4XX 0.00006 0.00033 -0.00002 -0.00003 -0.00002 139 4YY -0.00024 0.00050 0.00001 -0.00001 0.00003 140 4ZZ 0.00000 -0.00075 0.00000 -0.00001 -0.00003 141 4XY -0.00043 0.00195 -0.00001 -0.00001 0.00005 142 4XZ -0.00035 0.00154 0.00002 0.00001 0.00006 143 4YZ 0.00034 -0.00176 0.00000 0.00004 -0.00002 144 14 H 1S -0.00052 0.00297 0.00017 0.00019 0.00027 145 2S 0.00013 -0.00735 0.00003 -0.00003 0.00025 146 15 H 1S 0.00320 -0.01011 -0.00036 -0.00025 -0.00069 147 2S 0.00622 -0.02671 -0.00017 0.00014 -0.00077 148 16 C 1S 0.00097 -0.00519 0.00016 0.00012 0.00005 149 2S -0.00413 0.01049 0.00003 -0.00032 0.00019 150 2PX -0.00930 0.01702 0.00058 0.00007 0.00083 151 2PY 0.00739 -0.01134 -0.00066 0.00004 -0.00069 152 2PZ 0.00442 -0.00456 -0.00021 -0.00025 -0.00025 153 3S -0.00359 0.02798 -0.00016 -0.00006 0.00049 154 3PX -0.01024 0.02894 0.00021 -0.00043 0.00063 155 3PY -0.00333 -0.00711 0.00002 -0.00056 -0.00010 156 3PZ 0.00324 -0.00856 -0.00016 -0.00017 -0.00021 157 4XX -0.00014 -0.00174 0.00004 0.00000 0.00000 158 4YY 0.00020 -0.00005 -0.00003 -0.00001 -0.00001 159 4ZZ -0.00057 0.00113 0.00002 -0.00005 0.00002 160 4XY -0.00019 0.00028 -0.00001 -0.00001 -0.00002 161 4XZ 0.00011 0.00140 -0.00004 -0.00002 0.00000 162 4YZ 0.00050 -0.00059 -0.00004 -0.00001 -0.00004 163 17 H 1S 0.00437 -0.00221 -0.00047 -0.00006 -0.00036 164 2S 0.00812 -0.00500 -0.00052 0.00023 -0.00056 165 18 C 1S 0.00005 0.00020 0.00000 0.00003 0.00004 166 2S 0.00095 -0.00121 -0.00012 -0.00006 -0.00019 167 2PX -0.00185 0.02627 -0.00067 -0.00049 -0.00011 168 2PY 0.00187 -0.00705 0.00005 0.00012 -0.00007 169 2PZ 0.00443 -0.03707 0.00050 0.00038 -0.00033 170 3S -0.00376 0.01118 0.00003 -0.00041 0.00003 171 3PX -0.00450 0.02781 -0.00047 -0.00059 0.00011 172 3PY 0.00277 -0.00966 -0.00004 0.00018 -0.00016 173 3PZ 0.00233 -0.02818 0.00046 0.00039 -0.00021 174 4XX -0.00033 0.00029 0.00003 0.00000 0.00003 175 4YY 0.00023 0.00003 -0.00003 0.00000 -0.00002 176 4ZZ 0.00012 -0.00002 0.00000 0.00000 0.00000 177 4XY -0.00005 -0.00049 0.00003 0.00002 0.00002 178 4XZ -0.00009 0.00063 -0.00001 -0.00002 0.00000 179 4YZ 0.00028 -0.00047 -0.00002 0.00000 -0.00003 180 19 H 1S -0.00052 0.00343 0.00001 -0.00001 0.00008 181 2S -0.00212 0.00730 0.00001 -0.00011 0.00014 182 20 C 1S -0.00175 0.00563 0.00021 0.00015 0.00047 183 2S 0.00007 -0.01046 0.00038 0.00034 0.00015 184 2PX 0.00472 -0.05298 0.00118 0.00118 -0.00010 185 2PY 0.00092 -0.00062 -0.00029 0.00051 0.00012 186 2PZ -0.00797 0.03724 0.00027 0.00016 0.00140 187 3S 0.01691 -0.02596 -0.00004 0.00247 -0.00053 188 3PX 0.00206 -0.02941 0.00061 0.00020 -0.00034 189 3PY 0.00207 0.00248 -0.00020 0.00024 -0.00016 190 3PZ 0.00005 0.03396 -0.00020 0.00039 0.00083 191 4XX 0.00004 0.00045 0.00000 -0.00003 -0.00002 192 4YY -0.00025 0.00073 0.00002 0.00001 0.00004 193 4ZZ 0.00020 -0.00100 -0.00003 -0.00001 -0.00003 194 4XY 0.00022 -0.00070 0.00001 0.00004 0.00001 195 4XZ 0.00000 0.00135 -0.00006 0.00000 0.00000 196 4YZ -0.00020 0.00043 0.00001 0.00003 0.00003 197 21 H 1S -0.00114 0.00167 0.00040 0.00001 0.00026 198 2S -0.01148 0.01371 0.00042 -0.00161 0.00024 199 22 C 1S -0.00001 -0.00210 0.00003 -0.00005 -0.00001 200 2S 0.00119 0.00665 -0.00039 -0.00012 -0.00025 201 2PX 0.00245 0.01262 -0.00106 -0.00063 -0.00081 202 2PY -0.00069 -0.00370 0.00013 0.00004 0.00003 203 2PZ -0.00168 0.00463 0.00013 -0.00018 0.00017 204 3S -0.00172 0.00510 -0.00028 -0.00077 -0.00013 205 3PX -0.00083 0.00604 -0.00051 -0.00065 -0.00032 206 3PY -0.00048 -0.01124 0.00011 0.00004 -0.00001 207 3PZ -0.00372 0.00134 0.00038 -0.00036 0.00026 208 4XX 0.00042 -0.00206 0.00002 0.00005 -0.00003 209 4YY 0.00003 -0.00018 0.00002 0.00001 0.00000 210 4ZZ -0.00024 0.00196 0.00000 0.00000 0.00004 211 4XY -0.00012 0.00126 -0.00002 0.00001 0.00002 212 4XZ -0.00019 0.00102 -0.00001 -0.00001 0.00002 213 4YZ 0.00024 -0.00232 0.00004 0.00005 -0.00001 214 23 H 1S 0.00020 -0.00368 0.00019 0.00026 0.00017 215 2S -0.00071 -0.00856 0.00029 0.00021 0.00020 126 127 128 129 130 126 4XY 0.00179 127 4XZ 0.00021 0.00008 128 4YZ -0.00014 -0.00027 0.00193 129 13 C 1S 0.00001 -0.00002 -0.00004 2.05214 130 2S -0.00010 0.00004 0.00006 -0.05517 0.30991 131 2PX 0.00020 -0.00003 -0.00017 -0.00111 -0.00068 132 2PY 0.00011 -0.00016 0.00027 -0.00090 0.00068 133 2PZ 0.00011 -0.00005 -0.00019 -0.00343 -0.00051 134 3S -0.00085 -0.00002 0.00056 -0.19127 0.29535 135 3PX 0.00063 0.00006 -0.00049 -0.00124 0.00383 136 3PY 0.00015 -0.00008 0.00009 -0.00081 0.00227 137 3PZ -0.00006 -0.00013 0.00021 0.00062 0.00701 138 4XX -0.00002 -0.00001 0.00003 -0.01843 0.00078 139 4YY 0.00000 -0.00001 0.00001 -0.01388 -0.00829 140 4ZZ 0.00004 0.00001 -0.00003 -0.01735 -0.00147 141 4XY -0.00007 0.00001 0.00005 0.00025 -0.00049 142 4XZ -0.00005 0.00000 0.00004 -0.00013 0.00004 143 4YZ 0.00006 0.00001 -0.00006 -0.00042 0.00089 144 14 H 1S -0.00006 -0.00002 -0.00004 -0.05560 0.10498 145 2S -0.00010 0.00010 -0.00027 -0.00642 0.01910 146 15 H 1S 0.00020 0.00003 -0.00024 -0.05333 0.10270 147 2S 0.00086 0.00015 -0.00092 -0.00498 0.01656 148 16 C 1S 0.00008 0.00000 -0.00011 0.01117 -0.02103 149 2S -0.00029 0.00000 0.00019 -0.01959 0.03530 150 2PX -0.00017 0.00018 0.00024 -0.01124 0.02513 151 2PY 0.00010 -0.00003 -0.00018 0.04116 -0.08223 152 2PZ 0.00007 -0.00020 0.00011 -0.04553 0.09248 153 3S 0.00033 -0.00008 0.00098 -0.00014 0.01514 154 3PX -0.00037 0.00005 0.00087 -0.00083 0.00576 155 3PY -0.00055 0.00004 -0.00022 0.01048 -0.02363 156 3PZ 0.00011 -0.00010 -0.00018 -0.00598 0.02193 157 4XX 0.00005 0.00001 -0.00005 0.00244 -0.00600 158 4YY -0.00001 0.00000 0.00000 -0.00181 0.00313 159 4ZZ -0.00002 0.00000 0.00003 -0.00263 0.00462 160 4XY -0.00002 0.00000 0.00001 0.00103 -0.00213 161 4XZ -0.00004 -0.00001 0.00005 -0.00099 0.00209 162 4YZ 0.00000 -0.00001 -0.00001 0.00547 -0.01021 163 17 H 1S -0.00007 -0.00007 0.00002 0.00881 -0.01861 164 2S -0.00007 -0.00014 -0.00009 0.00781 -0.01647 165 18 C 1S -0.00010 0.00001 0.00003 -0.00445 0.00935 166 2S 0.00012 -0.00005 -0.00006 0.00918 -0.02251 167 2PX -0.00068 -0.00015 0.00075 0.00421 -0.00489 168 2PY -0.00009 0.00008 -0.00011 -0.00469 0.00661 169 2PZ 0.00083 0.00010 -0.00100 0.01346 -0.04101 170 3S -0.00005 -0.00003 0.00018 0.01573 -0.03012 171 3PX -0.00068 -0.00008 0.00075 0.00151 0.00438 172 3PY 0.00022 0.00003 -0.00009 -0.00021 -0.00356 173 3PZ 0.00071 0.00018 -0.00101 0.01122 -0.02884 174 4XX -0.00002 0.00001 0.00000 -0.00043 0.00072 175 4YY -0.00001 0.00000 0.00000 0.00069 -0.00137 176 4ZZ -0.00003 0.00000 0.00002 -0.00147 0.00312 177 4XY 0.00003 0.00000 -0.00001 0.00091 -0.00212 178 4XZ -0.00002 0.00000 0.00002 -0.00112 0.00272 179 4YZ 0.00001 -0.00001 -0.00002 -0.00008 0.00029 180 19 H 1S -0.00013 0.00004 0.00012 -0.00680 0.01496 181 2S -0.00032 0.00007 0.00015 -0.00849 0.02059 182 20 C 1S -0.00039 0.00000 0.00035 0.01200 -0.02298 183 2S 0.00087 0.00004 -0.00073 -0.02191 0.03967 184 2PX 0.00230 0.00011 -0.00193 -0.01670 0.03654 185 2PY -0.00069 0.00029 0.00034 -0.04929 0.09847 186 2PZ -0.00117 -0.00015 0.00106 -0.03631 0.07486 187 3S 0.00212 0.00035 -0.00240 0.00149 0.01424 188 3PX 0.00068 -0.00014 -0.00055 -0.00008 0.00395 189 3PY -0.00115 -0.00006 0.00009 -0.00950 0.02579 190 3PZ -0.00032 -0.00008 0.00132 -0.00398 0.01634 191 4XX -0.00007 -0.00001 0.00010 0.00227 -0.00561 192 4YY 0.00004 -0.00001 -0.00002 -0.00336 0.00590 193 4ZZ 0.00006 0.00002 -0.00001 -0.00076 0.00104 194 4XY 0.00005 0.00000 -0.00004 -0.00199 0.00399 195 4XZ -0.00004 0.00000 -0.00001 -0.00099 0.00198 196 4YZ -0.00004 0.00001 0.00003 -0.00510 0.00948 197 21 H 1S 0.00055 -0.00019 -0.00039 0.00975 -0.02028 198 2S -0.00190 -0.00060 0.00072 0.00867 -0.01706 199 22 C 1S 0.00017 0.00002 -0.00006 -0.00457 0.00964 200 2S -0.00037 -0.00001 0.00018 0.00936 -0.02261 201 2PX -0.00053 -0.00004 0.00029 0.00518 -0.00750 202 2PY 0.00046 -0.00004 -0.00016 0.00692 -0.01410 203 2PZ -0.00045 0.00010 0.00048 0.01247 -0.03912 204 3S -0.00020 -0.00015 0.00112 0.01539 -0.03286 205 3PX -0.00015 -0.00008 0.00041 0.00197 0.00173 206 3PY 0.00042 0.00006 -0.00040 0.00143 -0.00239 207 3PZ -0.00039 -0.00004 0.00059 0.01042 -0.02815 208 4XX 0.00008 0.00001 -0.00008 -0.00061 0.00107 209 4YY 0.00001 -0.00001 -0.00002 0.00065 -0.00139 210 4ZZ -0.00010 -0.00001 0.00007 -0.00140 0.00301 211 4XY -0.00005 0.00000 0.00004 -0.00105 0.00253 212 4XZ -0.00005 0.00000 0.00004 -0.00092 0.00220 213 4YZ 0.00006 0.00001 -0.00007 -0.00035 0.00057 214 23 H 1S 0.00002 0.00001 -0.00014 -0.00706 0.01571 215 2S 0.00009 0.00003 -0.00023 -0.00879 0.02071 131 132 133 134 135 131 2PX 0.41480 132 2PY -0.00228 0.37427 133 2PZ 0.00274 0.00239 0.39807 134 3S 0.00216 0.00534 -0.00345 0.32267 135 3PX 0.19274 -0.00025 -0.00655 0.00239 0.09307 136 3PY 0.00008 0.17749 -0.00429 0.00387 0.00085 137 3PZ -0.00685 -0.00318 0.16730 -0.00710 -0.00295 138 4XX 0.01123 0.00091 0.01750 0.00252 0.00450 139 4YY -0.00390 -0.00429 -0.01249 -0.00785 -0.00161 140 4ZZ -0.00719 0.00390 0.00084 -0.00093 -0.00302 141 4XY 0.00078 -0.00609 -0.00215 -0.00050 0.00029 142 4XZ 0.02027 -0.00237 -0.00969 0.00045 0.00900 143 4YZ -0.00248 -0.01657 0.00381 0.00065 -0.00106 144 14 H 1S 0.24717 -0.00169 0.10423 0.10474 0.11223 145 2S 0.20205 -0.00237 0.08768 0.01954 0.08602 146 15 H 1S -0.18178 0.03172 0.18938 0.09630 -0.08529 147 2S -0.14630 0.02641 0.16503 0.01084 -0.06814 148 16 C 1S 0.00592 -0.04411 0.04663 0.00835 0.00028 149 2S -0.01097 0.09726 -0.09391 0.00278 -0.00123 150 2PX 0.01201 0.04716 -0.04876 0.01501 0.01197 151 2PY 0.02256 -0.14539 0.14343 -0.09648 0.00648 152 2PZ -0.03343 0.19122 -0.14590 0.10096 -0.01430 153 3S -0.01198 0.05748 -0.11266 -0.02858 0.00332 154 3PX 0.00635 0.02303 -0.01848 0.00026 0.00377 155 3PY 0.00690 -0.04136 0.05676 -0.02150 -0.00091 156 3PZ -0.01402 0.09132 -0.05392 0.02129 -0.00634 157 4XX 0.00469 -0.00366 0.00779 -0.00418 0.00145 158 4YY -0.00174 -0.00844 -0.00748 0.00062 -0.00049 159 4ZZ -0.00260 0.00681 0.00701 0.00589 -0.00112 160 4XY -0.00451 -0.00128 0.00245 -0.00327 -0.00275 161 4XZ 0.00817 0.00058 -0.00123 0.00203 0.00396 162 4YZ 0.00253 -0.00693 0.00781 -0.01255 0.00121 163 17 H 1S 0.00190 -0.04106 0.01352 -0.04394 0.00123 164 2S 0.00165 -0.06850 0.01716 -0.03398 0.00112 165 18 C 1S -0.00916 -0.00042 -0.01288 0.02122 -0.00523 166 2S 0.02370 -0.00588 0.02909 -0.03944 0.00882 167 2PX 0.00265 -0.03358 0.03231 -0.03995 0.00313 168 2PY 0.00016 -0.01684 -0.01239 0.06450 0.00477 169 2PZ 0.02976 0.00982 0.01383 -0.04238 0.00001 170 3S 0.04750 0.06120 0.06249 -0.03367 0.01697 171 3PX 0.00059 -0.00243 0.01965 -0.00662 0.00135 172 3PY 0.01233 -0.04483 0.01210 0.01469 0.00622 173 3PZ 0.02600 0.02120 0.01454 -0.01880 0.00389 174 4XX -0.00006 0.00026 -0.00248 0.00135 0.00038 175 4YY 0.00176 -0.00276 0.00264 -0.00287 0.00079 176 4ZZ -0.00369 0.00343 -0.00518 0.00507 -0.00166 177 4XY 0.00136 -0.00411 0.00362 -0.00229 0.00010 178 4XZ -0.00184 0.00422 -0.00695 0.00341 -0.00064 179 4YZ -0.00018 -0.00049 0.00154 -0.00114 0.00024 180 19 H 1S -0.00713 0.01712 -0.02466 0.04152 0.00184 181 2S -0.01792 0.03749 -0.04435 0.04740 -0.00378 182 20 C 1S 0.01203 0.05504 0.03856 0.00894 -0.00049 183 2S -0.02250 -0.12000 -0.07832 0.00363 -0.00283 184 2PX 0.00750 -0.07403 -0.06000 0.02249 0.01180 185 2PY -0.04673 -0.20077 -0.12863 0.11346 -0.02080 186 2PZ -0.05088 -0.17800 -0.06965 0.07699 -0.02850 187 3S -0.02946 -0.08310 -0.09183 -0.03147 -0.00086 188 3PX 0.00355 -0.03357 -0.01657 -0.00384 0.00467 189 3PY -0.01445 -0.05950 -0.05014 0.02204 -0.00397 190 3PZ -0.01536 -0.08735 -0.02319 0.01584 -0.01087 191 4XX 0.00664 0.00446 0.00682 -0.00297 0.00239 192 4YY -0.00328 0.00527 -0.00976 0.00380 -0.00124 193 4ZZ -0.00166 -0.00188 0.00995 0.00133 -0.00070 194 4XY 0.00523 -0.00280 -0.00404 0.00525 0.00301 195 4XZ 0.00690 -0.00139 -0.00051 0.00138 0.00332 196 4YZ -0.00408 -0.00959 -0.00156 0.01207 -0.00206 197 21 H 1S 0.00315 0.04631 0.00829 -0.04796 0.00385 198 2S 0.00403 0.07742 0.00640 -0.03646 0.00244 199 22 C 1S -0.00949 -0.00210 -0.01323 0.02072 -0.00581 200 2S 0.02491 0.01154 0.02836 -0.03956 0.01057 201 2PX 0.00553 0.03846 0.02726 -0.04540 0.00765 202 2PY 0.00379 -0.01836 0.01607 -0.06908 -0.00632 203 2PZ 0.03088 -0.00142 0.01470 -0.02761 0.00172 204 3S 0.04818 -0.05399 0.07534 -0.03597 0.01800 205 3PX 0.00102 0.00092 0.01983 -0.01056 0.00320 206 3PY -0.01055 -0.04910 -0.00020 -0.01797 -0.00744 207 3PZ 0.03038 -0.01041 0.01849 -0.01295 0.00555 208 4XX -0.00024 -0.00117 -0.00318 0.00167 0.00055 209 4YY 0.00192 0.00317 0.00157 -0.00226 0.00066 210 4ZZ -0.00389 -0.00385 -0.00350 0.00440 -0.00181 211 4XY -0.00185 -0.00529 -0.00345 0.00264 -0.00064 212 4XZ -0.00188 -0.00434 -0.00527 0.00290 -0.00074 213 4YZ -0.00113 -0.00199 -0.00257 0.00236 -0.00084 214 23 H 1S -0.00898 -0.02135 -0.02166 0.04114 -0.00004 215 2S -0.02102 -0.04435 -0.03683 0.04595 -0.00650 136 137 138 139 140 136 3PY 0.09046 137 3PZ -0.00347 0.08734 138 4XX 0.00019 0.00644 0.00137 139 4YY -0.00170 -0.00477 -0.00068 0.00135 140 4ZZ 0.00164 0.00113 -0.00002 -0.00009 0.00063 141 4XY -0.00249 -0.00075 -0.00004 0.00014 -0.00011 142 4XZ -0.00089 -0.00458 0.00033 0.00005 -0.00045 143 4YZ -0.00687 0.00170 0.00005 0.00002 -0.00009 144 14 H 1S -0.00094 0.03839 0.01243 -0.00867 -0.00430 145 2S -0.00188 0.02151 0.01080 -0.00607 -0.00381 146 15 H 1S 0.01257 0.08516 0.00373 -0.00757 0.00436 147 2S 0.00945 0.06704 0.00287 -0.00562 0.00436 148 16 C 1S -0.00629 0.00688 0.00232 -0.00253 -0.00181 149 2S 0.02513 -0.02332 -0.00474 0.00403 0.00282 150 2PX 0.03064 -0.01476 -0.00412 0.00180 0.00040 151 2PY -0.06677 0.06116 0.00436 0.00732 -0.00598 152 2PZ 0.10568 -0.07303 -0.00639 0.00521 -0.00344 153 3S 0.00079 -0.01592 -0.00707 0.00689 0.00241 154 3PX 0.01396 0.00027 -0.00129 0.00073 0.00024 155 3PY -0.01865 0.01563 0.00231 0.00237 -0.00261 156 3PZ 0.04903 -0.02705 -0.00254 0.00273 -0.00166 157 4XX -0.00236 0.00088 0.00064 -0.00052 0.00001 158 4YY -0.00329 -0.00172 -0.00049 0.00071 -0.00029 159 4ZZ 0.00397 0.00322 0.00021 -0.00045 0.00016 160 4XY -0.00089 0.00172 0.00007 0.00002 0.00005 161 4XZ 0.00021 0.00040 0.00021 -0.00004 -0.00016 162 4YZ -0.00374 0.00459 0.00025 0.00018 0.00000 163 17 H 1S -0.02229 0.01557 -0.00111 0.00741 -0.00316 164 2S -0.02764 0.01800 -0.00070 0.00539 -0.00302 165 18 C 1S 0.00123 -0.01064 -0.00134 0.00077 -0.00011 166 2S -0.00724 0.01926 0.00291 -0.00168 0.00031 167 2PX -0.03246 0.05766 0.00113 -0.00249 0.00463 168 2PY -0.01337 -0.03458 0.00018 -0.00105 0.00138 169 2PZ -0.01027 -0.02777 0.00534 -0.00347 -0.00053 170 3S 0.02948 0.02530 0.00547 -0.00327 -0.00029 171 3PX -0.00352 0.03232 0.00053 -0.00084 0.00159 172 3PY -0.02472 -0.00705 0.00136 -0.00103 0.00009 173 3PZ 0.00544 -0.02210 0.00366 -0.00251 -0.00066 174 4XX -0.00068 -0.00101 -0.00016 -0.00008 0.00025 175 4YY -0.00057 0.00193 0.00011 0.00014 -0.00018 176 4ZZ 0.00193 -0.00338 -0.00028 0.00016 -0.00005 177 4XY -0.00368 0.00053 0.00021 0.00007 -0.00014 178 4XZ 0.00191 -0.00301 -0.00027 0.00009 0.00008 179 4YZ -0.00114 0.00252 -0.00012 0.00018 0.00004 180 19 H 1S 0.01835 -0.02152 -0.00155 0.00080 -0.00045 181 2S 0.02982 -0.02907 -0.00248 0.00085 0.00003 182 20 C 1S 0.00817 0.00563 0.00230 -0.00418 0.00004 183 2S -0.03082 -0.01948 -0.00478 0.00736 -0.00099 184 2PX -0.04166 -0.02071 -0.00635 0.00409 -0.00058 185 2PY -0.09238 -0.05408 -0.00481 -0.00275 0.00119 186 2PZ -0.09768 -0.03167 -0.00429 0.00728 -0.00599 187 3S -0.00667 -0.01576 -0.00709 0.00949 -0.00064 188 3PX -0.01687 -0.00524 -0.00243 0.00151 0.00015 189 3PY -0.02565 -0.01166 -0.00237 -0.00031 0.00062 190 3PZ -0.04747 -0.01074 -0.00117 0.00357 -0.00319 191 4XX 0.00165 0.00011 0.00068 -0.00060 0.00001 192 4YY 0.00238 -0.00290 -0.00056 0.00048 -0.00007 193 4ZZ -0.00157 0.00506 0.00028 -0.00038 0.00014 194 4XY -0.00176 -0.00200 -0.00013 0.00000 -0.00007 195 4XZ -0.00001 0.00104 0.00023 -0.00001 -0.00015 196 4YZ -0.00509 -0.00177 -0.00008 -0.00021 -0.00007 197 21 H 1S 0.02749 0.01230 -0.00123 0.00642 -0.00203 198 2S 0.03540 0.01419 -0.00065 0.00374 -0.00117 199 22 C 1S -0.00339 -0.01043 -0.00147 0.00068 0.00009 200 2S 0.01162 0.01955 0.00319 -0.00151 -0.00010 201 2PX 0.04262 0.05260 0.00119 -0.00220 0.00411 202 2PY -0.00587 0.02639 0.00074 0.00075 -0.00194 203 2PZ 0.00853 -0.03095 0.00625 -0.00355 -0.00108 204 3S -0.02818 0.02729 0.00562 -0.00241 -0.00140 205 3PX 0.00632 0.02874 0.00022 -0.00069 0.00157 206 3PY -0.02408 0.00368 -0.00063 0.00126 -0.00108 207 3PZ -0.00588 -0.02188 0.00429 -0.00262 -0.00109 208 4XX 0.00001 -0.00138 -0.00024 0.00001 0.00020 209 4YY 0.00068 0.00072 0.00012 0.00000 -0.00008 210 4ZZ -0.00184 -0.00183 -0.00025 0.00023 -0.00010 211 4XY -0.00400 -0.00009 -0.00023 -0.00003 0.00012 212 4XZ -0.00159 -0.00258 -0.00018 0.00016 -0.00004 213 4YZ -0.00208 -0.00316 -0.00002 -0.00013 0.00000 214 23 H 1S -0.02287 -0.01846 -0.00177 0.00088 -0.00030 215 2S -0.03498 -0.02507 -0.00275 0.00116 -0.00004 141 142 143 144 145 141 4XY 0.00057 142 4XZ 0.00014 0.00178 143 4YZ 0.00015 -0.00014 0.00113 144 14 H 1S -0.00012 0.01084 -0.00017 0.21423 145 2S 0.00013 0.01040 -0.00041 0.15876 0.14568 146 15 H 1S -0.00228 -0.01473 0.00224 -0.02571 -0.04503 147 2S -0.00229 -0.01355 0.00216 -0.04227 -0.03968 148 16 C 1S 0.00095 -0.00143 0.00530 0.00759 0.01031 149 2S -0.00193 0.00262 -0.01081 -0.01725 -0.01973 150 2PX 0.00833 -0.00720 -0.00376 -0.01703 -0.04291 151 2PY 0.00192 -0.00284 0.00856 0.01474 0.02673 152 2PZ -0.00399 0.00105 -0.00566 -0.02844 -0.04248 153 3S -0.00119 0.00178 -0.01067 -0.03643 -0.04356 154 3PX 0.00541 -0.00217 -0.00291 -0.00617 -0.01628 155 3PY 0.00115 -0.00085 0.00259 0.01018 0.01822 156 3PZ -0.00254 0.00034 -0.00260 -0.01599 -0.01634 157 4XX -0.00003 0.00018 0.00018 0.00351 0.00547 158 4YY 0.00019 0.00011 0.00048 -0.00233 -0.00304 159 4ZZ 0.00001 -0.00054 -0.00015 0.00139 -0.00063 160 4XY -0.00016 0.00008 0.00006 -0.00213 -0.00025 161 4XZ -0.00021 0.00073 -0.00009 0.00578 0.00447 162 4YZ 0.00007 -0.00006 0.00026 -0.00024 0.00169 163 17 H 1S 0.00038 -0.00044 0.00116 -0.00722 -0.00505 164 2S 0.00018 -0.00028 0.00439 -0.00489 -0.00601 165 18 C 1S 0.00111 -0.00162 0.00066 -0.00863 -0.01168 166 2S -0.00244 0.00374 -0.00109 0.02012 0.02844 167 2PX -0.00268 0.00437 -0.00167 0.01657 0.01574 168 2PY -0.00125 0.00155 0.00058 0.00792 0.00928 169 2PZ -0.00477 0.00800 -0.00132 0.02798 0.06940 170 3S -0.00113 0.00348 -0.00388 0.04062 0.04832 171 3PX 0.00064 0.00134 -0.00111 0.00907 0.00325 172 3PY -0.00089 0.00159 0.00250 0.01412 0.01662 173 3PZ -0.00187 0.00376 -0.00062 0.01990 0.04303 174 4XX 0.00006 -0.00006 -0.00024 -0.00048 -0.00090 175 4YY 0.00018 -0.00001 0.00031 0.00091 0.00070 176 4ZZ -0.00005 -0.00009 -0.00008 -0.00238 -0.00247 177 4XY -0.00017 0.00007 -0.00012 0.00122 0.00227 178 4XZ -0.00014 0.00026 -0.00027 -0.00147 -0.00149 179 4YZ -0.00039 -0.00013 -0.00004 -0.00019 -0.00118 180 19 H 1S 0.00183 -0.00198 0.00036 -0.00906 -0.01899 181 2S 0.00276 -0.00193 -0.00041 -0.01778 -0.02600 182 20 C 1S -0.00203 -0.00153 -0.00461 0.00846 0.01214 183 2S 0.00416 0.00300 0.00944 -0.01836 -0.02239 184 2PX -0.00843 -0.00475 0.00451 -0.01867 -0.04554 185 2PY 0.00446 0.00401 0.01073 -0.01744 -0.02957 186 2PZ 0.00495 -0.00012 0.00096 -0.02447 -0.03330 187 3S 0.00365 0.00057 0.00884 -0.04276 -0.04886 188 3PX -0.00563 -0.00173 0.00367 -0.00892 -0.01695 189 3PY 0.00213 0.00105 0.00316 -0.01191 -0.01902 190 3PZ 0.00348 0.00083 0.00005 -0.00848 -0.00560 191 4XX 0.00000 0.00025 -0.00017 0.00457 0.00622 192 4YY -0.00014 0.00001 -0.00054 -0.00288 -0.00400 193 4ZZ -0.00022 -0.00051 0.00021 0.00141 0.00002 194 4XY -0.00010 0.00012 0.00004 0.00293 0.00058 195 4XZ 0.00029 0.00063 0.00005 0.00516 0.00396 196 4YZ 0.00011 -0.00012 0.00042 0.00067 -0.00129 197 21 H 1S -0.00068 -0.00130 -0.00316 -0.00991 -0.00821 198 2S -0.00076 -0.00106 -0.00579 -0.00737 -0.00802 199 22 C 1S -0.00115 -0.00142 -0.00064 -0.00866 -0.01116 200 2S 0.00262 0.00327 0.00100 0.02020 0.02696 201 2PX 0.00240 0.00314 0.00339 0.01360 0.01042 202 2PY -0.00056 0.00002 0.00017 -0.00314 0.00428 203 2PZ 0.00595 0.00776 0.00053 0.03172 0.07166 204 3S 0.00070 0.00318 0.00393 0.04285 0.05094 205 3PX -0.00081 0.00070 0.00197 0.00685 0.00098 206 3PY -0.00040 -0.00068 0.00221 -0.00964 -0.00640 207 3PZ 0.00212 0.00409 -0.00013 0.02525 0.04844 208 4XX -0.00013 -0.00006 0.00031 -0.00079 -0.00148 209 4YY -0.00029 0.00005 -0.00036 0.00093 0.00118 210 4ZZ 0.00027 -0.00011 0.00002 -0.00214 -0.00243 211 4XY -0.00013 0.00007 -0.00005 -0.00107 -0.00189 212 4XZ 0.00027 0.00025 0.00023 -0.00114 -0.00091 213 4YZ -0.00030 0.00013 0.00005 -0.00059 0.00039 214 23 H 1S -0.00180 -0.00150 -0.00053 -0.00865 -0.01776 215 2S -0.00260 -0.00125 0.00036 -0.01694 -0.02343 146 147 148 149 150 146 15 H 1S 0.21120 147 2S 0.15893 0.14449 148 16 C 1S 0.00971 0.01395 2.05449 149 2S -0.02263 -0.02909 -0.05765 0.31938 150 2PX -0.00422 0.00554 0.00309 -0.00879 0.36582 151 2PY 0.01300 0.02713 -0.00537 0.00210 0.01194 152 2PZ -0.01669 -0.04396 -0.00409 0.01082 0.03539 153 3S -0.04108 -0.04458 -0.21520 0.31772 0.01153 154 3PX -0.00582 -0.00683 -0.00426 0.00782 0.17614 155 3PY 0.00912 0.01271 0.01366 -0.00048 0.01111 156 3PZ -0.00913 -0.01732 0.00397 0.00067 -0.00354 157 4XX -0.00029 0.00255 -0.01326 -0.00847 -0.00644 158 4YY -0.00278 -0.00382 -0.01827 0.00209 0.00403 159 4ZZ 0.00682 0.00445 -0.01331 -0.00798 0.00606 160 4XY 0.00177 0.00098 -0.00075 0.00157 -0.00850 161 4XZ -0.00414 -0.00540 -0.00081 0.00233 -0.01139 162 4YZ -0.00128 0.00130 -0.00091 0.00169 -0.00181 163 17 H 1S -0.00946 -0.00879 -0.06047 0.11396 0.02046 164 2S -0.00739 -0.00849 -0.01308 0.02427 -0.00142 165 18 C 1S 0.00225 0.00177 0.01356 -0.02376 0.05966 166 2S -0.00722 -0.00465 -0.02648 0.04411 -0.12705 167 2PX 0.00486 -0.01821 -0.05919 0.11710 -0.16461 168 2PY -0.00467 0.00173 -0.02449 0.05721 -0.12709 169 2PZ -0.02360 0.00522 -0.02549 0.05474 -0.17909 170 3S -0.00144 -0.00021 0.01491 0.00584 -0.07775 171 3PX 0.00559 -0.01460 -0.00501 0.02692 -0.03102 172 3PY -0.00361 0.00304 -0.00476 0.00781 -0.07767 173 3PZ -0.01302 0.00989 0.00555 0.00284 -0.06423 174 4XX -0.00043 0.00006 -0.00367 0.00694 0.00164 175 4YY -0.00031 -0.00029 0.00194 -0.00471 0.00546 176 4ZZ 0.00028 -0.00055 -0.00010 -0.00015 0.00046 177 4XY -0.00011 0.00094 -0.00329 0.00620 -0.00535 178 4XZ -0.00158 -0.00251 -0.00353 0.00658 -0.00620 179 4YZ 0.00086 -0.00004 -0.00237 0.00421 -0.00604 180 19 H 1S -0.00011 -0.00051 0.01233 -0.02567 0.04221 181 2S -0.00194 -0.00522 0.01565 -0.02658 0.07788 182 20 C 1S 0.00926 0.01267 -0.00511 0.00918 -0.00235 183 2S -0.02406 -0.02886 0.00896 -0.02641 0.00220 184 2PX -0.00849 0.00845 0.00099 -0.00661 -0.06596 185 2PY -0.01959 -0.03873 0.01167 -0.03424 0.00318 186 2PZ -0.01187 -0.04225 -0.01004 0.01954 0.02428 187 3S -0.03024 -0.02744 0.02318 -0.03337 0.04727 188 3PX -0.00179 0.01075 0.00303 -0.01077 -0.07063 189 3PY -0.01226 -0.01927 0.01038 -0.01289 0.02511 190 3PZ -0.01391 -0.02623 -0.00863 0.01157 0.01845 191 4XX -0.00099 0.00174 0.00059 -0.00182 0.00050 192 4YY -0.00119 -0.00317 -0.00288 0.00621 0.00052 193 4ZZ 0.00613 0.00499 0.00074 -0.00252 -0.00164 194 4XY -0.00263 -0.00249 -0.00049 0.00114 -0.00010 195 4XZ -0.00348 -0.00497 0.00023 -0.00043 0.00026 196 4YZ 0.00351 0.00090 0.00028 -0.00133 -0.00069 197 21 H 1S -0.00482 -0.00306 -0.00897 0.02132 0.00546 198 2S -0.00334 -0.00733 -0.01123 0.03054 0.01653 199 22 C 1S 0.00227 0.00197 -0.00438 0.01143 -0.00955 200 2S -0.00736 -0.00633 0.01008 -0.02498 0.02985 201 2PX 0.00857 -0.01118 0.00628 -0.01835 -0.00076 202 2PY -0.00098 0.00009 0.00991 -0.03115 0.03556 203 2PZ -0.02723 -0.00439 0.00754 -0.01171 0.01625 204 3S -0.00238 0.00700 0.00464 -0.03081 -0.02826 205 3PX 0.00861 -0.00433 -0.00226 -0.00556 -0.04104 206 3PY 0.00068 0.00312 0.00308 -0.01525 -0.00125 207 3PZ -0.01715 0.00347 0.00065 -0.00354 -0.00828 208 4XX -0.00041 0.00032 0.00032 -0.00029 -0.00174 209 4YY -0.00045 -0.00009 -0.00126 0.00281 -0.00485 210 4ZZ 0.00032 -0.00111 -0.00021 0.00061 0.00283 211 4XY -0.00047 -0.00190 -0.00209 0.00441 -0.00609 212 4XZ -0.00162 -0.00227 0.00001 0.00009 -0.00024 213 4YZ -0.00049 0.00060 -0.00078 0.00172 -0.00767 214 23 H 1S -0.00066 -0.00053 -0.00844 0.01977 -0.03106 215 2S -0.00242 -0.00274 -0.01201 0.02537 -0.06459 151 152 153 154 155 151 2PY 0.42440 152 2PZ -0.00021 0.35971 153 3S 0.01315 -0.02083 0.37087 154 3PX -0.00829 -0.00797 0.01819 0.10143 155 3PY 0.15575 0.01281 -0.00735 0.00024 0.06666 156 3PZ 0.00598 0.15891 -0.01166 -0.01321 0.00746 157 4XX -0.00586 -0.01148 -0.00951 -0.00257 -0.00143 158 4YY 0.01725 0.00994 0.00506 0.00076 0.00541 159 4ZZ -0.00800 0.00010 -0.00715 0.00310 -0.00265 160 4XY 0.00078 -0.00186 0.00167 -0.00301 -0.00010 161 4XZ -0.00195 0.00073 0.00248 -0.00444 -0.00128 162 4YZ 0.01260 -0.01073 0.00393 -0.00045 0.00327 163 17 H 1S 0.26105 0.06001 0.12509 0.00195 0.09277 164 2S 0.21333 0.05171 0.03015 -0.00900 0.06741 165 18 C 1S 0.02106 0.03435 -0.00754 0.01242 0.01095 166 2S -0.03941 -0.07275 0.02797 -0.03757 -0.02365 167 2PX -0.08215 -0.16658 0.16508 -0.05465 -0.05591 168 2PY -0.02462 -0.06239 0.01235 -0.06422 0.01103 169 2PZ -0.03117 -0.01159 0.01844 -0.09538 -0.00131 170 3S -0.07478 -0.05283 -0.02619 -0.00471 -0.02557 171 3PX -0.03423 -0.06012 0.04923 0.00395 -0.02172 172 3PY 0.01863 -0.04212 -0.00955 -0.04153 0.01209 173 3PZ -0.01239 0.00971 -0.03239 -0.03784 0.00764 174 4XX -0.00577 -0.00703 0.00750 0.00109 -0.00194 175 4YY 0.01031 0.00368 -0.00385 0.00230 0.00342 176 4ZZ -0.00126 0.00859 -0.00158 -0.00075 0.00055 177 4XY 0.00462 -0.00539 0.00784 -0.00310 0.00178 178 4XZ -0.00594 0.00363 0.00468 -0.00215 -0.00185 179 4YZ 0.00315 -0.00021 0.00784 -0.00390 -0.00028 180 19 H 1S -0.00227 0.02815 -0.05767 0.02523 0.00975 181 2S -0.01412 0.05376 -0.05598 0.04061 0.00750 182 20 C 1S -0.01336 -0.00624 0.02391 -0.00076 -0.01207 183 2S 0.03612 0.00894 -0.02919 0.00059 0.01402 184 2PX 0.00319 0.02766 0.02828 -0.07590 -0.02157 185 2PY 0.03627 -0.01027 -0.04634 -0.00806 0.00707 186 2PZ -0.00216 -0.05373 0.07026 0.02904 0.00096 187 3S 0.06120 0.05036 -0.03101 0.01758 0.01781 188 3PX 0.02292 0.02291 -0.00183 -0.06144 -0.00355 189 3PY 0.01030 -0.00020 -0.00757 0.01193 -0.00292 190 3PZ 0.01604 -0.03994 0.03746 0.02250 0.00715 191 4XX 0.00332 -0.00204 -0.00552 -0.00022 0.00254 192 4YY -0.01215 0.00620 0.00840 0.00097 -0.00486 193 4ZZ 0.00549 -0.00414 -0.00155 -0.00149 0.00127 194 4XY -0.00137 -0.00015 0.00202 -0.00138 -0.00082 195 4XZ 0.00129 -0.00031 -0.00004 0.00159 0.00044 196 4YZ 0.00248 -0.00007 -0.00196 -0.00118 0.00154 197 21 H 1S -0.02833 0.01457 0.04224 0.01058 -0.00966 198 2S -0.05901 0.01648 0.05359 0.02085 -0.02323 199 22 C 1S -0.01437 -0.00080 0.00814 -0.00707 -0.00329 200 2S 0.03151 0.00613 -0.02796 0.02261 0.01178 201 2PX 0.01885 -0.00014 -0.03301 0.02098 -0.00502 202 2PY 0.02316 0.02236 -0.01283 0.02888 -0.01177 203 2PZ 0.00972 -0.01958 -0.08100 0.02563 0.03206 204 3S 0.11085 -0.03022 -0.03120 -0.01981 0.04178 205 3PX 0.01814 -0.00647 -0.00058 -0.01564 -0.00237 206 3PY 0.03837 0.00104 -0.00486 -0.00361 0.00702 207 3PZ 0.00200 -0.02963 -0.04067 0.00023 0.01784 208 4XX -0.00015 0.00066 -0.00120 -0.00248 -0.00018 209 4YY -0.00421 -0.00134 0.00363 -0.00177 -0.00207 210 4ZZ -0.00016 -0.00007 0.00112 0.00193 0.00059 211 4XY -0.00521 -0.00599 0.00805 -0.00275 -0.00318 212 4XZ -0.00012 0.00080 -0.00053 0.00007 0.00065 213 4YZ -0.00217 0.00053 0.00077 -0.00538 -0.00031 214 23 H 1S -0.01671 -0.01155 0.03897 -0.03020 -0.00364 215 2S -0.02864 -0.02274 0.04376 -0.04685 -0.01001 156 157 158 159 160 156 3PZ 0.07660 157 4XX -0.00432 0.00162 158 4YY 0.00382 -0.00096 0.00184 159 4ZZ -0.00028 0.00011 -0.00047 0.00114 160 4XY -0.00017 0.00008 0.00004 -0.00021 0.00059 161 4XZ 0.00096 -0.00007 -0.00003 -0.00014 0.00019 162 4YZ -0.00390 0.00007 0.00027 -0.00036 0.00020 163 17 H 1S 0.02756 -0.00947 0.01487 -0.00776 0.00091 164 2S 0.02276 -0.00747 0.01326 -0.00551 0.00105 165 18 C 1S 0.00685 -0.00428 0.00245 0.00071 -0.00325 166 2S -0.01636 0.00790 -0.00513 -0.00219 0.00638 167 2PX -0.06728 -0.00314 -0.00354 -0.00159 0.00655 168 2PY -0.03183 0.00605 -0.00869 -0.00066 -0.00583 169 2PZ -0.00082 0.01046 -0.00450 -0.00976 0.00595 170 3S -0.00792 0.00944 -0.00992 0.00175 0.00407 171 3PX -0.02502 -0.00335 -0.00125 0.00191 0.00183 172 3PY -0.01803 0.00397 -0.00212 -0.00221 -0.00096 173 3PZ 0.00500 0.00744 -0.00360 -0.00442 0.00147 174 4XX -0.00379 0.00003 -0.00043 0.00006 -0.00027 175 4YY 0.00172 -0.00034 0.00074 -0.00009 0.00008 176 4ZZ 0.00335 -0.00024 0.00011 0.00006 -0.00026 177 4XY -0.00237 0.00026 -0.00007 -0.00046 0.00021 178 4XZ 0.00179 0.00001 -0.00017 -0.00012 0.00005 179 4YZ 0.00054 -0.00052 0.00028 -0.00011 0.00017 180 19 H 1S 0.01182 0.00219 -0.00221 0.00342 -0.00425 181 2S 0.01787 -0.00056 -0.00093 0.00393 -0.00507 182 20 C 1S -0.00431 0.00103 -0.00308 0.00067 0.00033 183 2S 0.00204 -0.00261 0.00675 -0.00255 -0.00074 184 2PX 0.02140 -0.00091 0.00317 -0.00266 0.00014 185 2PY -0.02871 -0.00431 0.01289 -0.00600 -0.00014 186 2PZ -0.03164 0.00002 0.00211 -0.00185 0.00079 187 3S 0.02423 -0.00598 0.00897 -0.00146 -0.00176 188 3PX 0.01721 -0.00017 0.00246 -0.00240 0.00137 189 3PY -0.00686 -0.00319 0.00530 -0.00152 -0.00020 190 3PZ -0.02178 -0.00012 0.00135 -0.00106 0.00066 191 4XX -0.00133 0.00063 -0.00034 -0.00013 -0.00010 192 4YY 0.00309 -0.00030 -0.00020 0.00015 0.00012 193 4ZZ -0.00153 -0.00009 0.00006 0.00022 0.00006 194 4XY -0.00049 -0.00010 0.00001 -0.00002 -0.00036 195 4XZ -0.00029 -0.00027 0.00023 0.00003 0.00002 196 4YZ -0.00140 -0.00009 0.00036 -0.00008 -0.00013 197 21 H 1S 0.01924 0.00049 -0.00405 0.00217 0.00041 198 2S 0.01794 -0.00023 -0.00471 0.00283 0.00074 199 22 C 1S -0.00104 0.00001 -0.00128 0.00061 -0.00159 200 2S 0.00256 -0.00024 0.00322 -0.00070 0.00299 201 2PX 0.00460 -0.00721 0.00493 0.00246 0.00175 202 2PY 0.02168 0.00053 0.00550 -0.00220 0.00779 203 2PZ -0.01952 0.00939 -0.00292 -0.00447 -0.00026 204 3S -0.01306 0.00189 0.00439 -0.00358 0.00300 205 3PX 0.00230 -0.00375 0.00234 0.00096 0.00136 206 3PY 0.00371 0.00010 0.00363 -0.00220 0.00244 207 3PZ -0.01926 0.00777 -0.00355 -0.00309 -0.00018 208 4XX -0.00001 -0.00016 0.00009 -0.00002 -0.00029 209 4YY 0.00038 0.00036 -0.00042 -0.00003 0.00030 210 4ZZ -0.00074 -0.00018 0.00006 0.00009 -0.00023 211 4XY -0.00289 -0.00021 -0.00002 -0.00010 0.00022 212 4XZ -0.00037 -0.00010 0.00022 -0.00014 -0.00007 213 4YZ -0.00004 0.00037 -0.00014 -0.00040 0.00009 214 23 H 1S -0.00880 0.00008 -0.00181 -0.00009 -0.00171 215 2S -0.01273 0.00072 -0.00206 -0.00111 -0.00116 161 162 163 164 165 161 4XZ 0.00094 162 4YZ 0.00001 0.00098 163 17 H 1S -0.00026 0.00707 0.21459 164 2S 0.00029 0.00600 0.15636 0.14311 165 18 C 1S -0.00425 -0.00175 0.01045 0.00950 2.05396 166 2S 0.00826 0.00358 -0.02162 -0.01879 -0.06385 167 2PX 0.00791 0.00587 -0.02512 -0.02596 0.00325 168 2PY 0.00444 -0.00390 -0.03069 -0.05136 0.00164 169 2PZ -0.00167 0.00022 -0.01452 -0.02668 -0.00021 170 3S 0.00686 0.00100 -0.06216 -0.05455 -0.17236 171 3PX 0.00388 0.00182 -0.01554 -0.01126 0.00123 172 3PY 0.00198 0.00010 -0.00109 -0.00492 -0.00385 173 3PZ -0.00255 -0.00110 -0.01667 -0.02106 -0.00024 174 4XX -0.00008 -0.00006 -0.00253 -0.00423 -0.01595 175 4YY -0.00013 0.00030 0.00607 0.00646 -0.01731 176 4ZZ -0.00012 -0.00048 0.00004 -0.00033 -0.01421 177 4XY -0.00018 0.00030 0.00374 0.00114 0.00152 178 4XZ 0.00047 -0.00032 -0.00115 -0.00212 -0.00446 179 4YZ 0.00025 0.00027 0.00390 0.00329 0.00264 180 19 H 1S 0.00229 -0.00315 -0.01420 -0.01358 -0.06292 181 2S 0.00001 -0.00443 -0.01564 -0.01492 -0.01486 182 20 C 1S 0.00008 0.00048 -0.00955 -0.01178 -0.00472 183 2S -0.00011 -0.00057 0.02234 0.03145 0.01231 184 2PX 0.00106 -0.00001 0.01145 0.02849 -0.00784 185 2PY -0.00091 -0.00180 0.03016 0.05927 0.01422 186 2PZ -0.00117 -0.00170 0.00592 -0.00563 -0.00377 187 3S -0.00063 0.00026 0.04468 0.05431 0.00938 188 3PX 0.00099 0.00079 0.01645 0.02806 -0.00564 189 3PY -0.00015 0.00025 0.01317 0.02551 0.00199 190 3PZ -0.00041 0.00049 0.01234 0.00354 -0.00209 191 4XX -0.00024 0.00013 -0.00010 -0.00078 0.00014 192 4YY 0.00016 -0.00047 -0.00379 -0.00433 -0.00111 193 4ZZ 0.00006 0.00029 0.00190 0.00252 0.00016 194 4XY 0.00015 -0.00016 -0.00043 -0.00033 0.00167 195 4XZ 0.00038 0.00006 0.00106 0.00131 -0.00020 196 4YZ -0.00010 -0.00033 0.00119 0.00141 0.00164 197 21 H 1S 0.00060 0.00001 -0.01234 -0.02547 -0.00877 198 2S 0.00100 -0.00028 -0.02508 -0.03515 -0.01189 199 22 C 1S 0.00007 -0.00125 -0.00827 -0.01043 0.01884 200 2S -0.00013 0.00287 0.01830 0.02273 -0.03738 201 2PX 0.00486 0.00320 0.01623 0.03675 0.00294 202 2PY -0.00063 0.00466 0.02596 0.04466 -0.08239 203 2PZ -0.00532 -0.00127 -0.01461 -0.02650 0.00628 204 3S -0.00032 0.00507 0.05431 0.05131 -0.00010 205 3PX 0.00399 0.00185 0.01299 0.02247 0.00344 206 3PY -0.00081 0.00197 0.02527 0.03009 -0.01026 207 3PZ -0.00341 -0.00061 -0.01553 -0.02502 -0.00054 208 4XX 0.00000 -0.00013 -0.00024 0.00036 0.00312 209 4YY 0.00025 0.00008 -0.00202 -0.00232 -0.00629 210 4ZZ -0.00011 -0.00024 0.00003 -0.00060 0.00268 211 4XY 0.00029 0.00008 -0.00174 -0.00133 -0.00001 212 4XZ -0.00001 -0.00018 0.00022 0.00011 0.00090 213 4YZ -0.00013 -0.00018 -0.00118 -0.00144 0.00107 214 23 H 1S 0.00029 -0.00156 -0.00906 -0.01691 0.01322 215 2S 0.00095 -0.00189 -0.01602 -0.02076 0.01587 166 167 168 169 170 166 2S 0.32948 167 2PX 0.00180 0.37328 168 2PY -0.00439 -0.00416 0.42427 169 2PZ 0.00598 0.03909 -0.00782 0.37087 170 3S 0.26701 -0.03153 0.01855 -0.00951 0.27435 171 3PX -0.01405 0.15288 -0.00683 -0.05501 -0.00899 172 3PY 0.02101 0.00017 0.14222 0.02924 0.01166 173 3PZ -0.00573 -0.04482 0.01885 0.19588 0.00361 174 4XX -0.00578 0.00649 0.01085 -0.00050 -0.00348 175 4YY -0.00225 -0.00427 -0.01257 -0.00361 -0.00232 176 4ZZ -0.00908 -0.00458 0.00756 0.00011 -0.00570 177 4XY -0.00286 0.00545 -0.00164 0.01381 -0.00463 178 4XZ 0.00920 -0.00011 0.00989 -0.00163 0.00797 179 4YZ -0.00531 0.01316 -0.00363 -0.00001 -0.00762 180 19 H 1S 0.11742 -0.15631 0.14916 -0.15132 0.12757 181 2S 0.02724 -0.13706 0.12434 -0.13692 0.05442 182 20 C 1S 0.01153 0.00542 -0.00852 0.01158 0.00294 183 2S -0.02752 -0.01240 0.02798 -0.02585 -0.03067 184 2PX 0.02599 0.00181 -0.03034 0.01221 -0.04029 185 2PY -0.03126 -0.01327 0.01550 -0.02206 -0.11267 186 2PZ 0.01235 -0.00233 -0.02818 -0.00604 -0.00114 187 3S -0.03433 -0.04183 -0.00083 -0.08917 -0.03144 188 3PX 0.01831 0.00859 -0.01960 0.03558 -0.02500 189 3PY -0.01086 0.00590 -0.02851 -0.03850 -0.03707 190 3PZ 0.00643 0.00797 -0.02303 -0.00721 0.00283 191 4XX -0.00017 -0.00699 0.00255 0.00934 0.00106 192 4YY 0.00289 0.00349 -0.00533 -0.00051 0.00368 193 4ZZ 0.00021 0.00397 -0.00103 -0.00540 -0.00168 194 4XY -0.00315 0.00044 0.00741 -0.00319 -0.00407 195 4XZ 0.00028 0.00472 -0.00218 -0.00490 0.00080 196 4YZ -0.00367 -0.00294 0.00651 -0.00095 -0.00617 197 21 H 1S 0.01918 0.01030 -0.02951 -0.00252 0.05708 198 2S 0.02485 0.02944 -0.05560 -0.01019 0.05897 199 22 C 1S -0.03710 0.00731 0.08179 -0.00858 -0.00304 200 2S 0.06423 -0.01701 -0.16774 0.00986 0.03716 201 2PX -0.00997 0.11864 -0.01231 -0.12652 0.00887 202 2PY 0.16663 -0.03956 -0.31060 0.03680 0.12772 203 2PZ -0.01777 -0.11738 0.07172 0.19038 0.03364 204 3S 0.03268 -0.00642 -0.11121 0.06674 -0.01361 205 3PX 0.00119 0.08621 0.00956 -0.06714 -0.00547 206 3PY 0.03763 -0.01712 -0.08473 0.02239 0.01258 207 3PZ 0.00238 -0.07629 0.05216 0.14288 0.02335 208 4XX -0.00687 0.00156 0.01024 -0.00193 -0.00711 209 4YY 0.01136 0.00117 -0.00488 0.00393 0.00993 210 4ZZ -0.00607 -0.00082 0.00798 -0.00415 -0.00414 211 4XY 0.00052 0.01378 -0.00237 -0.00005 -0.00395 212 4XZ -0.00230 -0.00085 0.00337 0.00005 -0.00310 213 4YZ -0.00192 -0.00012 0.00302 0.01365 -0.00459 214 23 H 1S -0.02690 0.01908 0.04316 0.00378 -0.05493 215 2S -0.02692 0.04045 0.08055 0.02156 -0.05721 171 172 173 174 175 171 3PX 0.08477 172 3PY -0.01137 0.06036 173 3PZ -0.05460 0.02220 0.12032 174 4XX 0.00250 0.00259 -0.00051 0.00092 175 4YY -0.00060 -0.00351 -0.00177 -0.00038 0.00099 176 4ZZ -0.00156 0.00146 0.00111 0.00033 -0.00006 177 4XY -0.00082 0.00069 0.00611 0.00017 -0.00009 178 4XZ -0.00006 0.00307 -0.00091 0.00011 -0.00039 179 4YZ 0.00498 -0.00113 -0.00305 0.00011 0.00006 180 19 H 1S -0.04256 0.04343 -0.04909 -0.00025 -0.00211 181 2S -0.02971 0.02682 -0.04216 0.00087 -0.00148 182 20 C 1S -0.00426 -0.00101 0.00175 0.00044 -0.00116 183 2S 0.00023 0.01230 -0.01091 -0.00054 0.00266 184 2PX -0.04278 0.00660 -0.01219 -0.00077 -0.00240 185 2PY -0.01108 0.03514 -0.01814 -0.00045 0.00348 186 2PZ -0.00122 -0.01483 -0.02273 0.00108 -0.00308 187 3S -0.00258 -0.00577 -0.04109 -0.00169 0.00412 188 3PX -0.02491 0.00968 0.00884 -0.00164 -0.00006 189 3PY 0.00777 -0.00354 -0.02614 -0.00063 0.00236 190 3PZ 0.00850 -0.01088 -0.01420 0.00032 -0.00051 191 4XX -0.00413 0.00218 0.00743 -0.00005 0.00014 192 4YY 0.00140 -0.00396 -0.00199 0.00005 -0.00039 193 4ZZ 0.00206 0.00050 -0.00371 -0.00004 0.00015 194 4XY -0.00017 0.00253 -0.00179 0.00031 -0.00023 195 4XZ 0.00436 -0.00086 -0.00326 -0.00012 0.00036 196 4YZ -0.00158 0.00323 -0.00040 0.00013 -0.00009 197 21 H 1S 0.00817 -0.02927 -0.00498 -0.00015 -0.00175 198 2S 0.01998 -0.03977 -0.01369 -0.00009 -0.00177 199 22 C 1S 0.00210 0.01208 -0.00235 0.00312 -0.00634 200 2S 0.00348 -0.04115 0.00652 -0.00696 0.01153 201 2PX 0.09056 -0.01426 -0.07935 -0.00078 0.00300 202 2PY -0.03185 -0.09270 0.00217 -0.01075 0.00547 203 2PZ -0.06539 0.03217 0.14149 0.00044 -0.00188 204 3S -0.01181 -0.00563 0.03417 -0.00592 0.01000 205 3PX 0.05145 0.00246 -0.05069 -0.00013 0.00065 206 3PY -0.01924 -0.01879 0.00483 -0.00327 0.00152 207 3PZ -0.05353 0.02752 0.09966 0.00071 -0.00220 208 4XX 0.00028 0.00356 -0.00060 0.00036 -0.00019 209 4YY -0.00091 -0.00128 0.00116 -0.00019 -0.00016 210 4ZZ 0.00088 0.00148 -0.00202 0.00034 -0.00032 211 4XY 0.00530 -0.00017 -0.00324 0.00022 -0.00003 212 4XZ 0.00022 0.00147 0.00034 0.00004 0.00019 213 4YZ -0.00343 0.00278 0.00729 0.00008 -0.00014 214 23 H 1S 0.00115 0.02145 -0.00279 0.00201 0.00115 215 2S 0.00237 0.03489 0.00215 0.00336 -0.00212 176 177 178 179 180 176 4ZZ 0.00073 177 4XY -0.00010 0.00116 178 4XZ 0.00013 -0.00034 0.00079 179 4YZ -0.00004 0.00047 -0.00024 0.00106 180 19 H 1S 0.00153 -0.01005 0.00813 -0.00925 0.21432 181 2S 0.00339 -0.00933 0.00555 -0.00790 0.16309 182 20 C 1S -0.00036 0.00208 -0.00034 0.00121 -0.00912 183 2S 0.00121 -0.00448 0.00086 -0.00257 0.02105 184 2PX -0.00028 0.00427 -0.00077 0.00905 -0.02798 185 2PY 0.00132 -0.00414 0.00114 -0.00315 0.01489 186 2PZ 0.00016 0.00766 -0.00064 0.00034 -0.01584 187 3S 0.00145 -0.00789 0.00062 -0.00213 0.04366 188 3PX -0.00041 0.00228 -0.00051 0.00526 -0.02699 189 3PY -0.00030 -0.00277 -0.00011 -0.00059 0.00220 190 3PZ -0.00061 0.00384 -0.00079 -0.00020 -0.01176 191 4XX -0.00006 0.00028 -0.00016 -0.00045 0.00014 192 4YY 0.00007 0.00008 0.00027 0.00022 -0.00174 193 4ZZ -0.00017 0.00002 -0.00020 0.00043 -0.00067 194 4XY 0.00019 0.00007 0.00009 0.00024 0.00178 195 4XZ -0.00015 -0.00026 0.00004 0.00002 -0.00009 196 4YZ 0.00028 0.00012 0.00006 -0.00005 0.00192 197 21 H 1S -0.00050 0.00185 -0.00015 0.00169 -0.01005 198 2S -0.00104 0.00147 -0.00003 0.00198 -0.01893 199 22 C 1S 0.00276 -0.00048 0.00087 0.00077 0.01323 200 2S -0.00612 0.00032 -0.00215 -0.00152 -0.02702 201 2PX -0.00118 -0.01373 0.00149 -0.00044 0.01657 202 2PY -0.00825 -0.00093 -0.00296 -0.00228 -0.04289 203 2PZ 0.00223 0.00064 -0.00001 -0.01421 0.01187 204 3S -0.00529 0.00520 -0.00403 0.00126 -0.05536 205 3PX -0.00057 -0.00479 0.00099 0.00315 -0.00007 206 3PY -0.00206 0.00097 -0.00154 0.00018 -0.02066 207 3PZ 0.00092 0.00346 -0.00034 -0.00752 0.00055 208 4XX 0.00033 -0.00023 0.00008 0.00016 0.00124 209 4YY -0.00032 0.00028 0.00018 0.00006 0.00016 210 4ZZ 0.00038 -0.00006 0.00008 -0.00011 0.00240 211 4XY -0.00021 0.00050 0.00000 0.00074 -0.00656 212 4XZ 0.00012 -0.00002 0.00012 -0.00016 0.00099 213 4YZ 0.00014 0.00072 -0.00003 0.00018 -0.00523 214 23 H 1S 0.00053 0.00654 0.00000 0.00529 -0.01714 215 2S 0.00160 0.00629 0.00096 0.00551 -0.01834 181 182 183 184 185 181 2S 0.14430 182 20 C 1S -0.01388 2.05549 183 2S 0.02878 -0.06175 0.32855 184 2PX -0.05964 0.00449 -0.01335 0.35456 185 2PY 0.02641 0.00443 0.00099 -0.00990 0.42845 186 2PZ -0.02907 -0.00552 0.01387 0.05575 -0.00428 187 3S 0.05111 -0.21342 0.32060 0.01238 -0.02173 188 3PX -0.04266 -0.00186 0.00417 0.18334 0.00828 189 3PY 0.00860 -0.01562 0.00357 -0.01149 0.13811 190 3PZ -0.01555 0.00636 0.00140 -0.01146 -0.00159 191 4XX 0.00043 -0.01206 -0.01088 -0.00853 0.00364 192 4YY -0.00193 -0.01862 0.00268 0.00734 -0.01147 193 4ZZ -0.00157 -0.01284 -0.00922 0.00458 0.00381 194 4XY 0.00147 0.00084 -0.00180 0.00708 0.00344 195 4XZ 0.00068 -0.00240 0.00542 -0.00950 0.00224 196 4YZ 0.00198 0.00168 -0.00324 0.00234 0.01603 197 21 H 1S -0.01713 -0.06311 0.11933 0.03676 -0.25117 198 2S -0.02229 -0.01669 0.03056 0.01261 -0.20730 199 22 C 1S 0.01536 0.01444 -0.02628 0.05848 -0.01701 200 2S -0.02636 -0.02902 0.04933 -0.12634 0.03031 201 2PX 0.03794 -0.05969 0.12037 -0.13176 0.05821 202 2PY -0.07519 0.02412 -0.05555 0.09492 -0.01221 203 2PZ 0.03211 -0.03388 0.07174 -0.21537 0.03648 204 3S -0.05789 0.01951 0.00224 -0.06318 0.06863 205 3PX 0.00234 -0.00271 0.02526 -0.00731 0.02846 206 3PY -0.03165 0.00835 -0.01156 0.06525 0.02569 207 3PZ 0.00388 0.00551 0.00313 -0.08328 0.01000 208 4XX 0.00246 -0.00314 0.00575 0.00378 0.00451 209 4YY -0.00300 0.00246 -0.00580 0.00625 -0.00902 210 4ZZ 0.00351 -0.00109 0.00173 -0.00253 0.00205 211 4XY -0.00633 0.00296 -0.00550 0.00466 0.00588 212 4XZ 0.00197 -0.00418 0.00798 -0.00653 0.00632 213 4YZ -0.00479 0.00221 -0.00404 0.00517 0.00477 214 23 H 1S -0.01848 0.01286 -0.02708 0.04022 0.00530 215 2S -0.02210 0.01730 -0.02967 0.07909 0.02111 186 187 188 189 190 186 2PZ 0.35287 187 3S -0.02428 0.36255 188 3PX -0.02203 0.01617 0.11091 189 3PY -0.00657 0.00786 -0.00380 0.05438 190 3PZ 0.16664 -0.01928 -0.03021 -0.00124 0.08706 191 4XX -0.00951 -0.01159 -0.00276 0.00006 -0.00334 192 4YY 0.01238 0.00452 0.00135 -0.00306 0.00458 193 4ZZ -0.00383 -0.00718 0.00285 0.00148 -0.00200 194 4XY 0.00195 -0.00194 0.00280 0.00068 0.00009 195 4XZ -0.00194 0.00477 -0.00442 0.00172 0.00042 196 4YZ 0.00658 -0.00569 0.00069 0.00389 0.00256 197 21 H 1S 0.08455 0.13066 0.00346 -0.07733 0.03471 198 2S 0.07357 0.03873 -0.01140 -0.05737 0.03239 199 22 C 1S 0.04042 -0.00749 0.01244 -0.00985 0.00699 200 2S -0.08393 0.03178 -0.03754 0.02291 -0.01754 201 2PX -0.19320 0.16411 -0.04448 0.04727 -0.08042 202 2PY 0.07582 -0.02214 0.04410 0.01685 0.03395 203 2PZ -0.02740 0.03282 -0.10259 -0.00607 0.00175 204 3S -0.06933 -0.03180 0.00192 0.02030 -0.01411 205 3PX -0.07279 0.04223 0.00774 0.01900 -0.03298 206 3PY 0.04387 -0.00360 0.03303 0.01089 0.01655 207 3PZ 0.00743 -0.02997 -0.03924 -0.01440 0.00897 208 4XX -0.00761 0.00650 0.00304 0.00096 -0.00455 209 4YY 0.00533 -0.00609 0.00261 -0.00308 0.00216 210 4ZZ 0.00846 0.00119 -0.00322 0.00036 0.00400 211 4XY 0.00564 -0.00818 0.00218 0.00209 0.00289 212 4XZ 0.00059 0.00583 -0.00270 0.00178 0.00087 213 4YZ 0.00083 -0.00753 0.00390 -0.00038 -0.00031 214 23 H 1S 0.02940 -0.05952 0.02367 -0.00899 0.01351 215 2S 0.05125 -0.06075 0.04021 -0.00769 0.01709 191 192 193 194 195 191 4XX 0.00156 192 4YY -0.00090 0.00166 193 4ZZ 0.00025 -0.00035 0.00097 194 4XY -0.00009 0.00000 0.00016 0.00056 195 4XZ -0.00005 -0.00015 -0.00010 -0.00008 0.00081 196 4YZ 0.00014 -0.00036 0.00030 0.00037 -0.00012 197 21 H 1S -0.00939 0.01253 -0.00621 -0.00223 -0.00014 198 2S -0.00678 0.01108 -0.00397 -0.00207 -0.00016 199 22 C 1S -0.00385 0.00280 -0.00011 0.00266 -0.00479 200 2S 0.00683 -0.00604 -0.00047 -0.00526 0.00927 201 2PX -0.00508 -0.00470 0.00091 -0.00456 0.00824 202 2PY -0.00414 0.00776 0.00010 -0.00723 -0.00372 203 2PZ 0.01111 -0.00637 -0.01005 -0.00624 0.00025 204 3S 0.00944 -0.01042 0.00273 -0.00258 0.00610 205 3PX -0.00365 -0.00183 0.00289 -0.00022 0.00301 206 3PY -0.00194 0.00172 0.00078 -0.00128 -0.00247 207 3PZ 0.00809 -0.00368 -0.00504 -0.00231 -0.00198 208 4XX -0.00009 -0.00030 0.00007 0.00033 -0.00005 209 4YY -0.00011 0.00059 -0.00002 -0.00009 -0.00023 210 4ZZ -0.00031 0.00021 -0.00015 0.00018 -0.00006 211 4XY -0.00019 0.00014 0.00037 0.00030 0.00018 212 4XZ 0.00009 -0.00021 -0.00027 0.00001 0.00042 213 4YZ 0.00051 -0.00020 0.00001 0.00020 -0.00030 214 23 H 1S 0.00273 -0.00154 0.00244 0.00465 0.00154 215 2S 0.00035 0.00006 0.00233 0.00541 -0.00099 196 197 198 199 200 196 4YZ 0.00110 197 21 H 1S -0.00976 0.21417 198 2S -0.00824 0.15619 0.13806 199 22 C 1S 0.00168 0.01124 0.00978 2.05362 200 2S -0.00350 -0.02275 -0.01792 -0.06384 0.33038 201 2PX -0.00612 -0.02623 -0.02713 0.00358 0.00314 202 2PY -0.00544 0.03117 0.05283 -0.00209 0.00640 203 2PZ -0.00064 -0.02266 -0.03841 0.00048 0.00298 204 3S 0.00085 -0.06671 -0.06042 -0.16659 0.25621 205 3PX -0.00126 -0.01921 -0.01556 0.00386 -0.01896 206 3PY 0.00034 -0.00169 0.00048 0.00487 -0.02334 207 3PZ 0.00081 -0.01687 -0.02296 0.00078 -0.00719 208 4XX 0.00016 -0.00235 -0.00410 -0.01600 -0.00579 209 4YY -0.00032 0.00516 0.00567 -0.01785 -0.00132 210 4ZZ 0.00037 0.00077 0.00038 -0.01373 -0.01005 211 4XY 0.00037 -0.00377 -0.00126 -0.00258 0.00509 212 4XZ 0.00024 -0.00139 -0.00269 -0.00420 0.00882 213 4YZ 0.00042 -0.00442 -0.00400 -0.00140 0.00249 214 23 H 1S 0.00421 -0.01424 -0.01415 -0.06290 0.11709 215 2S 0.00529 -0.01650 -0.01746 -0.01429 0.02533 201 202 203 204 205 201 2PX 0.37433 202 2PY 0.01589 0.42388 203 2PZ 0.03753 -0.00535 0.37182 204 3S -0.05045 -0.02017 -0.00027 0.26297 205 3PX 0.14327 -0.00531 -0.05012 -0.02153 0.07353 206 3PY -0.01364 0.13074 -0.00857 -0.00964 -0.00327 207 3PZ -0.05058 -0.00443 0.19898 0.01184 -0.05180 208 4XX 0.00550 -0.01131 -0.00119 -0.00269 0.00305 209 4YY -0.00762 0.01066 -0.00430 -0.00065 -0.00229 210 4ZZ -0.00056 -0.00577 0.00248 -0.00783 -0.00026 211 4XY -0.00651 -0.00430 -0.01326 0.00621 0.00031 212 4XZ -0.00025 -0.00958 0.00335 0.00695 -0.00097 213 4YZ -0.01288 -0.00547 0.00136 0.00652 -0.00449 214 23 H 1S -0.16636 -0.16586 -0.12136 0.12981 -0.04498 215 2S -0.14795 -0.14170 -0.10855 0.05852 -0.03191 206 207 208 209 210 206 3PY 0.05149 207 3PZ -0.00051 0.12436 208 4XX -0.00251 -0.00135 0.00093 209 4YY 0.00280 -0.00047 -0.00034 0.00097 210 4ZZ -0.00099 0.00089 0.00029 -0.00010 0.00082 211 4XY -0.00093 -0.00593 -0.00008 0.00015 -0.00010 212 4XZ -0.00312 0.00116 0.00015 -0.00038 0.00006 213 4YZ -0.00041 0.00373 0.00009 0.00007 -0.00017 214 23 H 1S -0.04835 -0.03791 0.00099 0.00006 -0.00182 215 2S -0.03155 -0.03050 0.00227 0.00036 0.00027 211 212 213 214 215 211 4XY 0.00131 212 4XZ 0.00024 0.00071 213 4YZ 0.00049 0.00023 0.00101 214 23 H 1S 0.01145 0.00652 0.00892 0.21459 215 2S 0.01008 0.00399 0.00840 0.16369 0.14594 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05373 2 2S -0.01558 0.35844 3 2PX 0.00000 0.00000 0.38698 4 2PY 0.00000 0.00000 0.00000 0.42384 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32088 6 3S -0.02724 0.20504 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04337 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00105 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07426 10 4XX -0.00103 -0.00799 0.00000 0.00000 0.00000 11 4YY -0.00121 -0.00268 0.00000 0.00000 0.00000 12 4ZZ -0.00085 -0.01140 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 -0.00030 -0.00113 -0.00036 -0.00022 17 2S -0.00030 0.00775 0.01975 0.00546 0.00386 18 2PX -0.00116 0.02193 0.02501 0.01795 0.01552 19 2PY -0.00038 0.00749 0.01737 0.00022 0.00266 20 2PZ -0.00027 0.00500 0.01472 0.00298 0.00048 21 3S 0.00104 -0.00129 0.03093 0.01163 0.00624 22 3PX -0.00038 0.01082 0.00521 0.01177 0.01082 23 3PY -0.00083 0.00606 0.00976 0.00228 0.00125 24 3PZ 0.00020 0.00029 0.00727 0.00299 0.00126 25 4XX -0.00007 0.00142 -0.00004 0.00105 0.00062 26 4YY 0.00000 -0.00030 -0.00045 -0.00021 -0.00007 27 4ZZ 0.00000 -0.00027 -0.00055 -0.00024 -0.00002 28 4XY -0.00007 0.00111 0.00118 -0.00001 0.00058 29 4XZ -0.00003 0.00055 0.00048 0.00054 0.00006 30 4YZ -0.00002 0.00025 0.00058 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00005 -0.00008 -0.00001 33 2PX 0.00000 -0.00003 -0.00003 -0.00003 0.00000 34 2PY 0.00000 -0.00015 -0.00018 -0.00026 -0.00001 35 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 36 3S -0.00003 -0.00027 -0.00077 -0.00287 -0.00041 37 3PX -0.00002 -0.00024 -0.00018 -0.00023 -0.00015 38 3PY 0.00003 -0.00153 -0.00139 -0.00379 -0.00008 39 3PZ -0.00001 0.00006 -0.00006 -0.00015 0.00017 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 0.00001 0.00001 0.00002 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00005 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 -0.00042 0.00000 -0.00064 0.00000 52 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 53 3PY 0.00008 -0.00103 0.00001 0.00095 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00006 -0.00016 -0.00003 63 2PX 0.00000 -0.00003 -0.00003 -0.00008 0.00000 64 2PY 0.00000 -0.00024 -0.00015 -0.00045 -0.00010 65 2PZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 66 3S -0.00006 -0.00005 -0.00003 -0.00437 0.00016 67 3PX -0.00003 0.00008 0.00001 -0.00068 0.00005 68 3PY 0.00001 -0.00158 -0.00011 -0.00451 0.00003 69 3PZ -0.00001 -0.00010 -0.00001 -0.00014 -0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00003 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 76 6 C 1S 0.00000 -0.00025 -0.00077 -0.00045 -0.00041 77 2S -0.00027 0.00688 0.01432 0.00745 0.00763 78 2PX -0.00079 0.01493 0.01100 0.01502 0.01748 79 2PY -0.00047 0.00934 0.01499 0.00231 0.00850 80 2PZ -0.00040 0.00730 0.01656 0.00839 0.00015 81 3S 0.00098 -0.00202 0.02022 0.01509 0.00926 82 3PX 0.00040 0.00299 -0.00029 0.01156 0.00950 83 3PY -0.00107 0.00695 0.01157 0.00146 0.00620 84 3PZ 0.00006 0.00185 0.00879 0.00583 0.00011 85 4XX -0.00003 0.00059 -0.00051 0.00062 0.00037 86 4YY 0.00000 -0.00018 -0.00007 -0.00036 -0.00004 87 4ZZ -0.00001 0.00010 0.00007 -0.00001 -0.00015 88 4XY -0.00007 0.00105 0.00068 0.00009 0.00088 89 4XZ -0.00004 0.00068 0.00022 0.00080 -0.00002 90 4YZ -0.00003 0.00053 0.00086 0.00003 0.00002 91 7 H 1S 0.00000 -0.00018 -0.00049 -0.00002 -0.00013 92 2S 0.00025 -0.00377 -0.00591 0.00010 -0.00226 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00013 0.00009 0.00002 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00009 0.00013 0.00015 0.00007 97 10 H 1S 0.00000 -0.00015 -0.00044 -0.00002 -0.00020 98 2S 0.00025 -0.00345 -0.00682 0.00011 -0.00290 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 -0.00026 -0.00003 -0.00194 -0.00002 115 2S -0.00015 0.00379 0.00049 0.02832 0.00038 116 2PX -0.00003 0.00078 0.01014 0.00394 -0.00049 117 2PY -0.00174 0.04205 0.00382 0.09762 0.00302 118 2PZ -0.00002 0.00051 -0.00050 0.00288 0.01988 119 3S -0.00082 -0.01278 0.00009 0.00783 -0.00027 120 3PX -0.00016 0.00111 0.01744 0.00332 -0.00056 121 3PY -0.00820 0.06271 0.00321 0.05180 0.00260 122 3PZ -0.00011 0.00080 -0.00057 0.00258 0.03913 123 4XX 0.00002 -0.00065 0.00005 -0.00083 -0.00001 124 4YY -0.00079 0.00762 0.00070 0.00893 0.00055 125 4ZZ 0.00001 -0.00064 -0.00003 -0.00074 0.00003 126 4XY -0.00004 0.00025 0.00331 0.00060 -0.00003 127 4XZ 0.00000 0.00000 0.00005 0.00002 0.00009 128 4YZ -0.00003 0.00014 -0.00003 0.00041 0.00433 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 0.00002 0.00005 -0.00004 135 3PX 0.00000 -0.00010 -0.00020 -0.00007 -0.00015 136 3PY 0.00000 -0.00007 -0.00016 0.00000 0.00004 137 3PZ 0.00000 -0.00001 0.00006 0.00000 0.00003 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 -0.00008 0.00005 -0.00005 0.00009 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00001 -0.00002 0.00001 -0.00001 154 3PX 0.00000 0.00005 0.00003 0.00008 -0.00002 155 3PY 0.00000 0.00000 -0.00006 -0.00003 -0.00001 156 3PZ 0.00000 0.00001 0.00001 0.00001 0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00001 0.00001 0.00001 0.00000 172 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 184 2PX 0.00000 -0.00002 -0.00003 -0.00001 0.00003 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 187 3S 0.00000 0.00000 -0.00062 -0.00004 -0.00023 188 3PX 0.00004 -0.00071 0.00033 -0.00014 0.00081 189 3PY 0.00000 -0.00003 -0.00003 -0.00005 0.00001 190 3PZ 0.00000 -0.00013 -0.00014 -0.00001 -0.00008 191 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 -0.00007 -0.00007 -0.00002 0.00003 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00001 0.00000 0.00000 205 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.22037 7 3PX 0.00000 0.03765 8 3PY 0.00000 0.00000 0.03533 9 3PZ 0.00000 0.00000 0.00000 0.07052 10 4XX -0.00368 0.00000 0.00000 0.00000 0.00225 11 4YY -0.00413 0.00000 0.00000 0.00000 -0.00044 12 4ZZ -0.00533 0.00000 0.00000 0.00000 0.00031 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 0.00067 0.00086 0.00075 0.00019 -0.00007 17 2S 0.00175 0.00076 -0.00070 -0.00071 0.00122 18 2PX 0.02110 0.00023 0.00717 0.00359 -0.00083 19 2PY 0.00654 0.00203 0.00275 0.00000 0.00153 20 2PZ 0.00452 0.00289 0.00106 0.00379 0.00080 21 3S -0.02738 -0.00859 -0.01012 -0.00118 0.00477 22 3PX 0.01173 0.00038 0.00291 0.00386 -0.00060 23 3PY 0.00460 0.00233 0.00298 -0.00066 0.00051 24 3PZ -0.00069 0.00063 -0.00091 0.00340 0.00141 25 4XX 0.00200 -0.00023 0.00058 0.00052 -0.00001 26 4YY -0.00065 0.00021 0.00010 -0.00008 -0.00011 27 4ZZ -0.00056 0.00005 -0.00049 -0.00022 0.00002 28 4XY 0.00039 0.00004 -0.00007 0.00006 -0.00004 29 4XZ 0.00018 0.00002 0.00002 0.00015 0.00000 30 4YZ 0.00014 0.00010 -0.00005 0.00008 -0.00003 31 3 C 1S 0.00000 0.00001 -0.00011 0.00001 0.00000 32 2S -0.00056 -0.00037 0.00060 -0.00017 0.00000 33 2PX -0.00012 -0.00020 0.00154 -0.00015 0.00000 34 2PY -0.00232 -0.00024 0.00145 0.00006 -0.00002 35 2PZ -0.00026 -0.00023 -0.00011 0.00004 0.00000 36 3S 0.00046 -0.00094 0.00356 -0.00146 -0.00012 37 3PX 0.00094 0.00010 0.00379 -0.00059 -0.00007 38 3PY -0.00408 0.00136 0.00267 0.00019 -0.00048 39 3PZ -0.00045 -0.00034 -0.00024 0.00047 0.00002 40 4XX 0.00003 -0.00001 0.00001 0.00001 0.00000 41 4YY -0.00005 0.00001 0.00002 0.00000 0.00000 42 4ZZ 0.00005 0.00003 -0.00007 0.00000 0.00000 43 4XY 0.00006 0.00000 0.00006 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00002 0.00002 0.00000 0.00001 0.00000 46 4 C 1S 0.00002 0.00000 0.00007 0.00000 0.00000 47 2S -0.00037 0.00000 -0.00094 0.00000 0.00000 48 2PX 0.00000 -0.00012 -0.00002 0.00000 0.00000 49 2PY -0.00079 0.00000 0.00057 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00001 -0.00007 0.00000 51 3S -0.00278 -0.00001 -0.00358 -0.00001 0.00001 52 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 53 3PY -0.00369 0.00000 -0.00045 -0.00003 0.00001 54 3PZ 0.00001 0.00000 0.00002 0.00008 0.00000 55 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00002 0.00000 0.00008 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 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 -0.00001 0.00000 61 5 C 1S 0.00001 0.00002 -0.00010 0.00000 0.00000 62 2S -0.00083 -0.00051 0.00097 -0.00010 0.00000 63 2PX -0.00117 0.00004 -0.00071 -0.00027 0.00000 64 2PY -0.00256 -0.00084 0.00247 -0.00021 -0.00001 65 2PZ -0.00045 -0.00029 -0.00023 0.00013 0.00001 66 3S -0.00078 -0.00170 0.00230 0.00064 -0.00008 67 3PX -0.00154 0.00052 -0.00058 -0.00047 -0.00007 68 3PY -0.00441 0.00023 0.00276 0.00115 -0.00009 69 3PZ -0.00053 -0.00070 -0.00031 -0.00030 0.00012 70 4XX 0.00004 0.00002 -0.00008 0.00002 0.00000 71 4YY 0.00003 0.00000 0.00006 0.00001 0.00000 72 4ZZ 0.00004 0.00001 -0.00003 0.00000 0.00000 73 4XY 0.00013 0.00000 0.00012 0.00003 0.00000 74 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00006 0.00002 0.00006 0.00000 0.00000 76 6 C 1S 0.00010 0.00037 -0.00015 0.00007 -0.00002 77 2S 0.00611 -0.00064 0.00441 0.00104 0.00037 78 2PX 0.01550 0.00003 0.00694 0.00421 -0.00082 79 2PY 0.00866 0.00283 0.00141 0.00127 0.00065 80 2PZ 0.00787 0.00268 0.00372 0.00161 0.00034 81 3S -0.00787 -0.00273 -0.00291 -0.00412 0.00095 82 3PX 0.00528 0.00053 0.00163 0.00228 -0.00057 83 3PY 0.00455 0.00157 0.00039 0.00213 0.00000 84 3PZ 0.00325 0.00230 0.00125 0.00383 0.00091 85 4XX 0.00077 -0.00025 -0.00021 0.00044 0.00002 86 4YY -0.00052 -0.00013 0.00008 0.00018 -0.00005 87 4ZZ 0.00029 0.00043 -0.00002 -0.00036 -0.00001 88 4XY 0.00055 0.00000 -0.00011 0.00017 -0.00004 89 4XZ 0.00023 0.00000 0.00005 0.00005 0.00002 90 4YZ 0.00025 0.00012 -0.00006 0.00002 -0.00008 91 7 H 1S -0.00267 -0.00147 -0.00049 -0.00008 0.00003 92 2S -0.00863 -0.00294 -0.00082 0.00067 0.00013 93 8 H 1S 0.00007 0.00005 -0.00003 -0.00001 0.00000 94 2S 0.00081 0.00054 -0.00027 0.00007 0.00000 95 9 H 1S 0.00009 0.00006 0.00004 0.00003 0.00000 96 2S 0.00127 0.00063 0.00058 0.00033 0.00000 97 10 H 1S -0.00253 -0.00018 -0.00061 -0.00083 0.00005 98 2S -0.01048 0.00000 -0.00133 -0.00220 0.00063 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00001 0.00000 0.00005 0.00000 0.00000 105 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 106 3PY 0.00002 0.00000 -0.00009 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00149 0.00000 0.00023 0.00000 0.00001 115 2S -0.02219 -0.00028 -0.01338 -0.00001 -0.00071 116 2PX 0.00084 0.01742 -0.00025 -0.00014 0.00023 117 2PY 0.02183 0.00025 -0.00433 0.00047 -0.00143 118 2PZ 0.00031 -0.00015 -0.00006 0.02423 -0.00001 119 3S -0.07332 -0.00059 -0.02060 -0.00038 -0.00261 120 3PX 0.00183 0.03979 -0.00048 -0.00021 -0.00020 121 3PY 0.04053 0.00043 -0.00137 0.00067 -0.00403 122 3PZ 0.00062 -0.00022 -0.00014 0.05339 -0.00003 123 4XX -0.00039 -0.00004 0.00120 -0.00001 0.00006 124 4YY 0.00571 0.00013 -0.00154 0.00017 -0.00022 125 4ZZ -0.00055 -0.00001 0.00100 -0.00004 0.00002 126 4XY 0.00008 0.00112 -0.00001 -0.00001 0.00003 127 4XZ 0.00000 0.00002 0.00000 0.00004 0.00000 128 4YZ 0.00004 -0.00001 0.00000 0.00171 -0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00002 -0.00002 -0.00002 -0.00006 0.00000 131 2PX 0.00001 -0.00001 -0.00006 -0.00005 0.00000 132 2PY -0.00010 -0.00011 -0.00008 -0.00001 0.00000 133 2PZ 0.00002 0.00000 -0.00008 -0.00004 0.00000 134 3S 0.00018 0.00013 -0.00016 -0.00010 0.00000 135 3PX 0.00002 -0.00036 -0.00014 -0.00056 0.00000 136 3PY -0.00065 -0.00051 -0.00015 0.00008 -0.00001 137 3PZ -0.00021 0.00007 -0.00053 0.00006 -0.00001 138 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00001 0.00000 -0.00001 -0.00001 0.00000 145 2S -0.00028 0.00015 -0.00021 0.00059 -0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00003 -0.00001 0.00000 0.00005 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00001 0.00000 0.00002 0.00000 0.00000 150 2PX 0.00003 0.00003 -0.00003 -0.00002 0.00000 151 2PY 0.00002 0.00001 -0.00003 -0.00001 0.00000 152 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 153 3S 0.00017 -0.00020 0.00015 -0.00004 0.00000 154 3PX 0.00041 0.00017 -0.00006 -0.00014 0.00000 155 3PY 0.00006 -0.00003 -0.00002 -0.00008 0.00000 156 3PZ -0.00001 0.00001 -0.00008 0.00004 0.00000 157 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00002 0.00002 0.00004 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 168 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00003 0.00000 0.00002 0.00000 0.00000 171 3PX 0.00018 0.00003 0.00020 0.00001 0.00000 172 3PY 0.00008 0.00009 0.00002 0.00000 0.00000 173 3PZ -0.00001 0.00000 -0.00001 0.00004 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00001 0.00001 0.00000 0.00001 0.00000 183 2S -0.00020 -0.00052 -0.00008 -0.00013 0.00000 184 2PX -0.00040 -0.00035 -0.00022 0.00023 0.00001 185 2PY 0.00002 -0.00005 -0.00004 0.00000 0.00000 186 2PZ 0.00005 0.00022 0.00003 -0.00002 0.00000 187 3S 0.00016 -0.00235 -0.00009 -0.00122 0.00005 188 3PX -0.00148 0.00068 -0.00046 0.00148 0.00035 189 3PY -0.00006 -0.00020 0.00025 0.00006 0.00001 190 3PZ -0.00001 0.00040 0.00003 -0.00006 0.00011 191 4XX 0.00001 0.00007 0.00000 0.00005 0.00000 192 4YY 0.00001 -0.00002 0.00000 -0.00001 0.00000 193 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00002 -0.00024 0.00003 -0.00007 0.00000 198 2S 0.00038 0.00074 -0.00009 0.00011 -0.00006 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00001 0.00002 0.00000 0.00000 0.00000 201 2PX 0.00003 0.00004 0.00003 0.00000 0.00000 202 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S -0.00009 0.00013 0.00000 0.00000 0.00000 205 3PX 0.00026 0.00015 0.00019 0.00000 -0.00001 206 3PY 0.00003 0.00000 -0.00003 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00002 -0.00004 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00229 12 4ZZ -0.00020 0.00169 13 4XY 0.00000 0.00000 0.00408 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00287 16 2 C 1S 0.00001 0.00000 -0.00010 -0.00003 -0.00003 17 2S -0.00035 -0.00015 0.00150 0.00046 0.00043 18 2PX -0.00033 -0.00031 0.00174 0.00039 0.00128 19 2PY -0.00028 0.00005 0.00007 0.00041 0.00003 20 2PZ -0.00022 -0.00003 0.00099 0.00019 0.00005 21 3S -0.00205 -0.00012 0.00184 0.00015 0.00046 22 3PX -0.00020 0.00041 0.00018 0.00005 0.00042 23 3PY -0.00040 -0.00019 0.00006 0.00003 0.00004 24 3PZ -0.00062 -0.00028 0.00030 0.00038 0.00021 25 4XX -0.00006 -0.00003 0.00001 0.00000 -0.00004 26 4YY 0.00003 -0.00001 -0.00001 -0.00003 0.00000 27 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 28 4XY 0.00000 -0.00005 0.00002 -0.00001 0.00000 29 4XZ -0.00003 0.00000 -0.00002 -0.00001 -0.00001 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00006 0.00000 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00022 -0.00005 -0.00015 -0.00001 -0.00007 37 3PX 0.00008 0.00000 0.00000 0.00000 0.00004 38 3PY 0.00058 -0.00001 -0.00024 -0.00001 -0.00004 39 3PZ -0.00002 0.00000 0.00001 0.00000 0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00003 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00008 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00001 -0.00001 0.00000 0.00002 64 2PY 0.00009 -0.00001 0.00001 0.00000 0.00001 65 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 66 3S 0.00022 -0.00013 -0.00018 -0.00002 -0.00007 67 3PX -0.00005 0.00012 0.00000 0.00000 0.00010 68 3PY 0.00040 -0.00020 -0.00026 -0.00002 -0.00014 69 3PZ 0.00003 -0.00009 0.00012 0.00001 0.00007 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00001 -0.00010 -0.00005 -0.00005 77 2S -0.00018 0.00014 0.00166 0.00071 0.00072 78 2PX -0.00010 0.00034 0.00109 0.00021 0.00144 79 2PY -0.00046 0.00038 0.00039 0.00080 0.00015 80 2PZ -0.00007 -0.00018 0.00159 -0.00004 -0.00001 81 3S -0.00078 0.00181 0.00181 0.00039 0.00086 82 3PX -0.00032 0.00144 0.00001 0.00000 0.00041 83 3PY -0.00025 -0.00009 -0.00001 0.00010 0.00000 84 3PZ -0.00011 -0.00049 0.00042 0.00005 0.00007 85 4XX -0.00006 0.00001 -0.00001 0.00002 -0.00003 86 4YY 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 87 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 88 4XY 0.00001 -0.00008 0.00004 -0.00001 -0.00001 89 4XZ -0.00006 0.00000 0.00002 0.00002 0.00001 90 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00001 91 7 H 1S -0.00001 0.00004 -0.00001 0.00008 0.00000 92 2S -0.00014 0.00057 -0.00006 0.00025 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00001 0.00000 0.00004 0.00000 98 2S -0.00024 0.00020 -0.00007 0.00009 -0.00003 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S -0.00071 0.00001 -0.00004 0.00000 -0.00002 115 2S 0.00787 -0.00055 0.00040 0.00002 0.00020 116 2PX 0.00070 0.00001 0.00682 0.00007 0.00013 117 2PY 0.00190 -0.00132 0.00086 0.00005 0.00032 118 2PZ 0.00032 0.00009 0.00014 0.00010 0.00579 119 3S 0.01131 -0.00182 0.00019 0.00002 0.00010 120 3PX 0.00063 0.00006 0.00771 0.00008 0.00006 121 3PY 0.00110 -0.00387 0.00022 0.00002 0.00007 122 3PZ 0.00028 -0.00007 0.00007 0.00010 0.00622 123 4XX -0.00012 0.00002 0.00002 0.00000 0.00000 124 4YY -0.00007 -0.00024 0.00008 0.00000 0.00004 125 4ZZ -0.00009 0.00005 0.00000 0.00000 0.00001 126 4XY 0.00006 -0.00001 0.00053 0.00001 0.00000 127 4XZ 0.00001 0.00000 0.00001 0.00000 0.00001 128 4YZ 0.00003 0.00001 0.00000 0.00002 0.00058 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 -0.00001 0.00000 -0.00001 135 3PX 0.00001 -0.00001 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00003 0.00000 0.00000 0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 -0.00001 0.00001 0.00002 0.00000 188 3PX -0.00008 -0.00009 0.00001 0.00008 0.00002 189 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 190 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00002 0.00001 0.00002 -0.00001 0.00001 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05520 17 2S -0.01268 0.31459 18 2PX 0.00000 0.00000 0.37587 19 2PY 0.00000 0.00000 0.00000 0.40263 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38253 21 3S -0.04369 0.28238 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11853 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07997 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11886 25 4XX -0.00109 -0.00593 0.00000 0.00000 0.00000 26 4YY -0.00126 -0.00218 0.00000 0.00000 0.00000 27 4ZZ -0.00121 -0.00302 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 -0.00028 -0.00001 -0.00156 0.00000 32 2S -0.00028 0.00716 0.00018 0.02878 0.00006 33 2PX 0.00000 -0.00005 0.00492 0.00050 -0.00001 34 2PY -0.00164 0.03016 0.00004 0.08799 -0.00001 35 2PZ 0.00000 -0.00004 -0.00001 0.00009 0.00334 36 3S 0.00143 -0.00236 0.00064 0.02980 0.00021 37 3PX 0.00005 -0.00025 0.00772 0.00040 -0.00001 38 3PY -0.00001 0.00983 0.00009 0.02830 -0.00019 39 3PZ 0.00000 -0.00005 -0.00001 0.00014 0.00616 40 4XX 0.00000 -0.00032 0.00001 -0.00081 0.00000 41 4YY -0.00016 0.00288 0.00004 0.00285 0.00000 42 4ZZ 0.00000 -0.00032 0.00000 -0.00089 0.00000 43 4XY 0.00000 0.00003 0.00130 0.00009 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00147 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00002 -0.00015 -0.00001 48 2PX 0.00000 -0.00005 -0.00001 -0.00015 -0.00002 49 2PY 0.00000 -0.00010 -0.00002 -0.00027 -0.00002 50 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 51 3S -0.00001 -0.00047 -0.00010 -0.00262 -0.00038 52 3PX 0.00000 -0.00037 -0.00010 -0.00056 -0.00027 53 3PY -0.00009 0.00068 0.00137 0.00145 -0.00029 54 3PZ 0.00001 -0.00016 -0.00018 -0.00011 0.00006 55 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00007 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 63 2PX 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.00001 66 3S 0.00001 0.00007 -0.00066 -0.00010 0.00002 67 3PX 0.00002 -0.00036 -0.00014 -0.00010 -0.00015 68 3PY 0.00001 0.00010 0.00009 -0.00003 -0.00008 69 3PZ 0.00000 -0.00006 -0.00060 -0.00018 0.00009 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 -0.00022 0.00000 -0.00007 78 2PX 0.00000 -0.00019 -0.00046 0.00001 -0.00021 79 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 80 2PZ 0.00000 -0.00007 -0.00025 0.00000 -0.00003 81 3S 0.00009 -0.00228 -0.00544 0.00006 -0.00152 82 3PX 0.00008 -0.00196 -0.00305 0.00004 -0.00198 83 3PY 0.00001 -0.00005 -0.00026 -0.00036 -0.00008 84 3PZ 0.00003 -0.00065 -0.00209 0.00000 -0.00007 85 4XX 0.00000 0.00001 0.00003 0.00000 0.00002 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00200 0.03208 0.01496 0.02108 0.06367 92 2S -0.00095 0.01238 0.00960 0.01122 0.03783 93 8 H 1S 0.00000 -0.00015 -0.00002 -0.00042 -0.00009 94 2S 0.00015 -0.00242 -0.00031 -0.00515 -0.00119 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00010 0.00032 0.00002 0.00009 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00001 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 106 3PY 0.00000 0.00001 0.00000 0.00004 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 -0.00002 -0.00005 0.00000 116 2PX 0.00000 -0.00006 -0.00007 -0.00017 -0.00003 117 2PY 0.00000 -0.00003 -0.00009 -0.00010 0.00000 118 2PZ 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 119 3S 0.00002 -0.00024 0.00017 -0.00192 0.00007 120 3PX 0.00009 -0.00199 -0.00095 -0.00348 -0.00062 121 3PY 0.00004 -0.00054 -0.00100 -0.00180 0.00009 122 3PZ 0.00001 -0.00038 -0.00080 -0.00036 -0.00041 123 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00002 0.00001 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00002 -0.00003 -0.00001 -0.00008 131 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00004 132 2PY 0.00000 -0.00001 0.00001 0.00000 -0.00002 133 2PZ 0.00000 -0.00005 -0.00009 -0.00002 -0.00017 134 3S 0.00004 -0.00082 -0.00058 -0.00039 -0.00138 135 3PX 0.00002 -0.00019 0.00000 0.00026 0.00014 136 3PY 0.00000 -0.00010 0.00016 -0.00003 -0.00058 137 3PZ 0.00006 -0.00075 -0.00011 -0.00052 -0.00033 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 142 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 143 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 145 2S 0.00000 -0.00006 -0.00001 -0.00004 -0.00063 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00003 0.00010 -0.00001 0.00018 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00002 -0.00005 -0.00005 -0.00004 150 2PX 0.00000 -0.00002 -0.00003 -0.00010 -0.00003 151 2PY 0.00000 -0.00004 -0.00007 -0.00010 -0.00005 152 2PZ 0.00000 -0.00001 0.00001 -0.00008 0.00001 153 3S 0.00001 -0.00052 -0.00094 -0.00012 -0.00095 154 3PX 0.00004 -0.00064 -0.00077 -0.00141 -0.00153 155 3PY -0.00001 -0.00034 -0.00001 0.00078 0.00018 156 3PZ 0.00001 -0.00028 -0.00017 -0.00096 0.00003 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 161 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00004 0.00002 0.00021 0.00004 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 -0.00001 -0.00007 0.00000 -0.00001 168 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 169 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 170 3S 0.00000 -0.00001 -0.00057 -0.00008 -0.00007 171 3PX 0.00004 -0.00069 -0.00314 0.00012 -0.00042 172 3PY 0.00001 -0.00013 -0.00086 0.00000 -0.00007 173 3PZ 0.00000 -0.00011 -0.00049 0.00009 0.00024 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 183 2S 0.00000 -0.00019 0.00053 0.00003 0.00056 184 2PX -0.00001 0.00061 0.00387 0.00038 0.00398 185 2PY 0.00000 0.00000 0.00012 -0.00006 0.00008 186 2PZ -0.00001 0.00056 0.00371 0.00030 0.00275 187 3S 0.00015 -0.00031 0.00216 -0.00005 0.00332 188 3PX -0.00012 0.00149 0.00744 0.00128 0.01289 189 3PY 0.00001 0.00028 -0.00023 0.00106 -0.00011 190 3PZ -0.00004 0.00146 0.01093 0.00084 0.00393 191 4XX 0.00000 0.00005 0.00003 0.00001 0.00017 192 4YY 0.00000 -0.00002 -0.00004 0.00000 -0.00003 193 4ZZ 0.00000 0.00002 0.00013 0.00000 -0.00001 194 4XY 0.00000 0.00000 0.00002 0.00001 0.00002 195 4XZ 0.00000 0.00011 0.00026 0.00003 0.00015 196 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 197 21 H 1S 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 198 2S 0.00003 -0.00041 -0.00080 -0.00077 -0.00136 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 201 2PX 0.00000 -0.00004 -0.00014 0.00000 -0.00001 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3S -0.00001 -0.00001 0.00060 0.00000 0.00017 205 3PX 0.00004 -0.00123 -0.00081 0.00000 -0.00009 206 3PY 0.00000 0.00000 -0.00003 -0.00009 0.00000 207 3PZ 0.00001 -0.00020 -0.00038 0.00000 0.00015 208 4XX 0.00000 0.00000 0.00002 0.00000 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00001 0.00011 0.00001 0.00000 21 22 23 24 25 21 3S 0.55432 22 3PX 0.00000 0.13100 23 3PY 0.00000 0.00000 0.07613 24 3PZ 0.00000 0.00000 0.00000 0.13342 25 4XX -0.00461 0.00000 0.00000 0.00000 0.00103 26 4YY -0.00440 0.00000 0.00000 0.00000 -0.00008 27 4ZZ -0.00194 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 0.00149 -0.00005 0.00049 0.00000 0.00000 32 2S -0.00197 0.00025 0.00720 0.00005 -0.00033 33 2PX -0.00052 0.00634 -0.00003 -0.00001 0.00000 34 2PY 0.03010 -0.00006 0.02770 -0.00013 -0.00086 35 2PZ -0.00011 -0.00001 0.00017 0.00436 0.00000 36 3S -0.07629 0.00116 -0.02836 0.00022 -0.00116 37 3PX -0.00126 0.00989 -0.00003 -0.00001 0.00001 38 3PY -0.02346 -0.00003 0.00621 -0.00033 -0.00120 39 3PZ -0.00011 -0.00001 0.00028 0.00913 0.00001 40 4XX -0.00107 -0.00002 -0.00109 -0.00001 0.00002 41 4YY 0.00428 0.00004 0.00188 0.00001 -0.00004 42 4ZZ -0.00108 -0.00001 -0.00126 0.00000 0.00000 43 4XY 0.00002 0.00096 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00105 0.00000 46 4 C 1S -0.00001 0.00000 0.00005 0.00000 0.00000 47 2S -0.00042 -0.00031 -0.00178 0.00004 0.00000 48 2PX -0.00092 -0.00007 -0.00118 -0.00012 0.00000 49 2PY -0.00237 0.00016 -0.00382 -0.00007 0.00000 50 2PZ -0.00041 -0.00023 -0.00022 0.00017 0.00000 51 3S 0.00062 0.00065 -0.00486 -0.00064 0.00002 52 3PX -0.00133 0.00042 0.00079 -0.00030 0.00000 53 3PY 0.00329 0.00335 0.00289 -0.00070 0.00000 54 3PZ -0.00112 -0.00069 -0.00008 0.00034 0.00001 55 4XX -0.00010 -0.00005 -0.00041 0.00003 0.00000 56 4YY 0.00021 0.00000 0.00055 -0.00002 0.00000 57 4ZZ -0.00004 0.00002 -0.00003 0.00000 0.00000 58 4XY -0.00018 0.00000 -0.00026 -0.00001 0.00000 59 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 60 4YZ -0.00006 0.00004 -0.00005 0.00002 0.00000 61 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 62 2S 0.00024 -0.00035 0.00008 0.00003 0.00000 63 2PX 0.00003 0.00021 0.00025 0.00009 0.00000 64 2PY -0.00018 -0.00025 -0.00011 -0.00013 0.00000 65 2PZ 0.00016 -0.00038 -0.00011 0.00007 0.00000 66 3S 0.00539 -0.00344 0.00267 0.00016 -0.00004 67 3PX -0.00118 -0.00004 0.00063 0.00023 -0.00001 68 3PY 0.00218 -0.00006 0.00006 -0.00049 -0.00003 69 3PZ 0.00015 -0.00174 -0.00061 0.00000 0.00001 70 4XX 0.00000 0.00000 -0.00002 0.00002 0.00000 71 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 73 4XY -0.00006 -0.00005 0.00001 -0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00002 -0.00002 0.00000 0.00000 0.00000 76 6 C 1S 0.00012 0.00019 0.00000 0.00004 0.00000 77 2S -0.00285 -0.00346 0.00001 -0.00073 0.00000 78 2PX -0.00570 -0.00473 0.00015 -0.00137 0.00002 79 2PY -0.00009 -0.00008 -0.00028 -0.00001 0.00000 80 2PZ -0.00165 -0.00273 0.00004 -0.00013 0.00002 81 3S -0.02244 -0.01506 -0.00013 -0.00198 0.00002 82 3PX -0.01166 -0.00529 0.00024 -0.00193 0.00003 83 3PY -0.00004 -0.00051 -0.00240 -0.00012 -0.00001 84 3PZ -0.00176 -0.00447 0.00006 0.00000 0.00014 85 4XX 0.00018 0.00021 0.00000 0.00019 0.00000 86 4YY 0.00000 -0.00012 0.00000 -0.00003 0.00000 87 4ZZ 0.00002 0.00020 0.00000 -0.00003 0.00000 88 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00001 0.00013 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 91 7 H 1S 0.04102 0.00736 0.00829 0.03689 -0.00095 92 2S -0.00425 0.00743 0.00746 0.03543 -0.00106 93 8 H 1S -0.00252 -0.00006 -0.00300 -0.00120 0.00000 94 2S -0.00347 -0.00043 -0.00487 -0.00355 0.00015 95 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2S -0.00039 -0.00016 -0.00006 -0.00012 0.00000 97 10 H 1S 0.00008 0.00018 0.00001 0.00004 0.00000 98 2S 0.00237 0.00311 0.00005 0.00066 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00003 0.00000 0.00000 101 2PX 0.00003 0.00000 0.00012 0.00000 0.00000 102 2PY 0.00003 0.00000 0.00011 0.00000 0.00000 103 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 104 3S 0.00007 0.00008 0.00039 -0.00002 0.00000 105 3PX 0.00050 0.00000 0.00135 0.00001 0.00000 106 3PY 0.00038 0.00004 0.00103 -0.00001 0.00000 107 3PZ 0.00009 -0.00004 0.00019 -0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00001 -0.00004 0.00001 -0.00001 0.00000 115 2S -0.00069 0.00025 0.00025 0.00004 0.00000 116 2PX -0.00537 -0.00065 0.00138 -0.00073 0.00000 117 2PY -0.00240 -0.00265 0.00080 -0.00051 0.00000 118 2PZ -0.00067 -0.00052 0.00026 -0.00080 0.00000 119 3S -0.00078 0.00331 -0.00313 0.00063 0.00002 120 3PX -0.02564 -0.00120 0.00318 -0.00258 -0.00006 121 3PY -0.00772 -0.00656 0.00088 -0.00103 -0.00001 122 3PZ -0.00326 -0.00222 0.00095 -0.00433 0.00005 123 4XX 0.00004 -0.00002 0.00013 0.00002 0.00000 124 4YY -0.00035 -0.00036 0.00020 -0.00008 0.00000 125 4ZZ 0.00010 0.00004 -0.00005 -0.00001 0.00000 126 4XY -0.00031 0.00000 0.00020 -0.00003 0.00000 127 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ -0.00002 0.00001 0.00002 -0.00007 0.00000 129 13 C 1S 0.00004 0.00003 0.00000 0.00009 0.00000 130 2S -0.00087 -0.00089 0.00013 -0.00163 0.00000 131 2PX -0.00041 -0.00008 0.00007 -0.00077 0.00000 132 2PY 0.00054 -0.00027 -0.00020 0.00023 0.00000 133 2PZ -0.00169 -0.00181 0.00030 -0.00217 0.00000 134 3S -0.00396 -0.00273 -0.00037 -0.00459 0.00002 135 3PX -0.00114 0.00004 0.00048 -0.00049 0.00000 136 3PY 0.00107 -0.00038 -0.00072 -0.00022 -0.00003 137 3PZ -0.00214 -0.00146 -0.00064 -0.00025 -0.00004 138 4XX 0.00004 0.00001 -0.00001 -0.00001 0.00000 139 4YY -0.00003 -0.00007 0.00002 -0.00013 0.00000 140 4ZZ 0.00003 0.00013 -0.00005 0.00021 0.00000 141 4XY 0.00001 0.00001 0.00000 0.00007 0.00000 142 4XZ 0.00007 0.00003 -0.00001 0.00018 0.00000 143 4YZ 0.00005 0.00005 -0.00001 0.00011 0.00000 144 14 H 1S -0.00017 -0.00003 0.00003 -0.00064 0.00000 145 2S -0.00030 -0.00007 -0.00019 -0.00206 -0.00001 146 15 H 1S 0.00002 0.00006 -0.00001 0.00009 0.00000 147 2S 0.00077 0.00127 -0.00021 0.00215 0.00000 148 16 C 1S 0.00004 0.00007 0.00003 0.00005 0.00000 149 2S -0.00109 -0.00138 -0.00095 -0.00114 0.00000 150 2PX -0.00053 -0.00022 -0.00049 -0.00076 0.00000 151 2PY -0.00186 -0.00124 -0.00107 -0.00073 0.00000 152 2PZ 0.00054 -0.00026 -0.00032 0.00005 0.00000 153 3S -0.00527 -0.00519 -0.00022 -0.00476 0.00003 154 3PX -0.00216 -0.00080 -0.00040 -0.00478 0.00002 155 3PY -0.00282 -0.00073 0.00091 -0.00022 0.00002 156 3PZ 0.00195 -0.00102 -0.00041 -0.00019 0.00001 157 4XX 0.00009 0.00009 -0.00020 0.00013 0.00000 158 4YY 0.00006 -0.00001 0.00020 -0.00004 0.00000 159 4ZZ -0.00005 -0.00005 -0.00002 -0.00002 0.00000 160 4XY 0.00002 0.00002 0.00004 0.00002 0.00000 161 4XZ 0.00003 0.00003 -0.00004 0.00001 0.00000 162 4YZ 0.00004 0.00004 0.00005 0.00000 0.00000 163 17 H 1S 0.00003 0.00001 0.00011 -0.00001 0.00000 164 2S 0.00079 0.00031 0.00203 0.00022 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S -0.00008 -0.00012 -0.00006 -0.00001 0.00000 167 2PX -0.00080 -0.00213 0.00046 -0.00032 0.00000 168 2PY -0.00021 -0.00025 0.00006 -0.00009 0.00000 169 2PZ -0.00016 -0.00040 0.00016 0.00036 0.00000 170 3S -0.00065 -0.00268 -0.00057 -0.00048 0.00000 171 3PX -0.00498 -0.00965 0.00215 -0.00188 0.00014 172 3PY -0.00137 -0.00256 0.00005 -0.00045 0.00002 173 3PZ -0.00091 -0.00165 0.00061 0.00214 0.00002 174 4XX 0.00000 -0.00002 -0.00002 0.00000 0.00000 175 4YY 0.00000 0.00001 0.00001 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY -0.00003 0.00000 0.00001 -0.00001 0.00000 178 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00010 -0.00022 0.00004 0.00002 0.00000 182 20 C 1S 0.00017 -0.00005 0.00003 -0.00008 0.00000 183 2S 0.00061 0.00086 -0.00055 0.00264 0.00004 184 2PX 0.00416 0.00704 0.00066 0.01418 -0.00003 185 2PY 0.00047 0.00026 0.00095 0.00039 0.00001 186 2PZ 0.00195 0.01364 0.00101 0.00449 0.00011 187 3S 0.00150 0.00418 -0.00113 0.00633 0.00031 188 3PX 0.00729 0.00660 0.00161 0.02417 0.00002 189 3PY -0.00017 -0.00033 0.00334 -0.00059 0.00002 190 3PZ 0.00078 0.02065 0.00168 0.00187 0.00031 191 4XX 0.00053 0.00030 0.00010 0.00062 0.00000 192 4YY -0.00043 -0.00053 -0.00001 -0.00044 0.00000 193 4ZZ 0.00007 0.00057 0.00000 0.00010 0.00000 194 4XY 0.00001 0.00001 0.00004 0.00003 0.00000 195 4XZ 0.00035 0.00028 0.00005 0.00020 -0.00001 196 4YZ -0.00002 0.00002 0.00001 0.00000 0.00000 197 21 H 1S -0.00056 -0.00083 -0.00010 -0.00090 0.00000 198 2S -0.00628 -0.00369 -0.00083 -0.00647 -0.00003 199 22 C 1S 0.00001 0.00009 0.00000 0.00000 0.00000 200 2S -0.00037 -0.00093 0.00001 -0.00018 0.00000 201 2PX -0.00186 -0.00041 0.00003 -0.00063 0.00003 202 2PY 0.00000 -0.00001 0.00004 0.00000 0.00000 203 2PZ -0.00037 0.00000 0.00001 -0.00004 0.00000 204 3S 0.00170 0.00294 -0.00001 0.00084 0.00001 205 3PX -0.00700 -0.00010 0.00005 -0.00082 0.00031 206 3PY -0.00002 -0.00008 -0.00009 -0.00001 0.00000 207 3PZ -0.00195 -0.00084 0.00002 0.00118 0.00008 208 4XX 0.00006 0.00041 0.00000 0.00011 0.00000 209 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 210 4ZZ -0.00001 -0.00020 0.00000 -0.00002 0.00000 211 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 212 4XZ 0.00001 0.00006 0.00000 -0.00001 0.00000 213 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 214 23 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 215 2S 0.00009 0.00016 0.00007 0.00002 0.00000 26 27 28 29 30 26 4YY 0.00107 27 4ZZ -0.00007 0.00102 28 4XY 0.00000 0.00000 0.00084 29 4XZ 0.00000 0.00000 0.00000 0.00059 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 31 3 C 1S -0.00016 0.00000 0.00000 0.00000 0.00000 32 2S 0.00280 -0.00030 0.00000 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00133 0.00000 0.00000 34 2PY 0.00273 -0.00091 -0.00003 0.00000 0.00000 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00144 36 3S 0.00424 -0.00084 -0.00001 0.00000 0.00000 37 3PX 0.00001 0.00000 0.00092 0.00000 0.00000 38 3PY 0.00189 -0.00121 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00088 40 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00003 -0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00011 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 -0.00017 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 49 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S -0.00004 0.00006 0.00007 0.00000 0.00003 52 3PX 0.00000 0.00004 0.00001 0.00000 0.00002 53 3PY 0.00002 -0.00009 0.00005 0.00000 0.00002 54 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00001 -0.00003 0.00000 -0.00001 67 3PX -0.00001 0.00002 -0.00002 0.00001 -0.00001 68 3PY 0.00001 0.00000 0.00002 -0.00001 0.00000 69 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00002 0.00000 0.00003 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00014 0.00001 0.00001 0.00000 82 3PX -0.00011 0.00024 0.00001 0.00012 0.00000 83 3PY 0.00000 0.00001 -0.00004 0.00000 -0.00001 84 3PZ -0.00004 0.00000 0.00000 -0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00094 0.00293 0.00052 0.00114 0.00243 92 2S -0.00137 0.00326 0.00013 0.00017 0.00045 93 8 H 1S 0.00002 0.00000 0.00001 0.00000 0.00006 94 2S -0.00010 0.00007 0.00005 0.00000 0.00026 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00007 -0.00001 -0.00003 0.00000 0.00001 120 3PX 0.00038 0.00002 0.00001 0.00001 0.00002 121 3PY 0.00029 -0.00004 0.00017 -0.00004 0.00002 122 3PZ 0.00002 -0.00001 0.00002 0.00004 0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 134 3S -0.00004 0.00008 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00002 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00005 0.00000 0.00000 -0.00001 137 3PZ -0.00005 0.00018 0.00001 0.00002 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00004 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 151 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 152 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 153 3S 0.00000 0.00001 0.00002 0.00000 0.00004 154 3PX -0.00003 -0.00002 0.00006 -0.00002 0.00010 155 3PY 0.00005 -0.00004 0.00003 0.00003 0.00001 156 3PZ -0.00001 -0.00001 0.00009 0.00000 0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 171 3PX -0.00002 -0.00004 0.00000 -0.00001 0.00000 172 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00001 0.00001 0.00001 0.00010 0.00001 184 2PX -0.00002 0.00014 0.00003 0.00016 0.00003 185 2PY 0.00000 0.00001 0.00001 0.00002 0.00001 186 2PZ -0.00002 -0.00002 0.00002 0.00008 0.00002 187 3S -0.00011 -0.00005 0.00002 0.00028 0.00003 188 3PX -0.00021 0.00050 0.00003 0.00017 0.00008 189 3PY 0.00000 -0.00002 0.00003 0.00002 0.00002 190 3PZ -0.00014 0.00004 0.00004 0.00009 0.00001 191 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00006 -0.00003 0.00001 -0.00002 0.00001 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX -0.00005 -0.00003 0.00000 0.00003 0.00000 206 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 207 3PZ -0.00001 -0.00001 0.00000 -0.00002 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05429 32 2S -0.01184 0.30876 33 2PX 0.00000 0.00000 0.37336 34 2PY 0.00000 0.00000 0.00000 0.40349 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39451 36 3S -0.04436 0.27694 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11731 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08263 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11277 40 4XX -0.00112 -0.00529 0.00000 0.00000 0.00000 41 4YY -0.00122 -0.00241 0.00000 0.00000 0.00000 42 4ZZ -0.00129 -0.00129 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 -0.00022 -0.00096 -0.00034 -0.00022 47 2S -0.00022 0.00603 0.01930 0.00705 0.00454 48 2PX -0.00087 0.01652 0.02498 0.01613 0.01225 49 2PY -0.00030 0.00498 0.01678 0.00062 0.00335 50 2PZ -0.00018 0.00320 0.01234 0.00292 -0.00005 51 3S 0.00061 0.00122 0.02072 0.00759 0.00467 52 3PX 0.00079 0.00120 0.00114 0.00298 0.00242 53 3PY 0.00075 -0.00032 0.00613 0.00179 0.00159 54 3PZ 0.00014 -0.00039 0.00247 0.00050 0.00128 55 4XX -0.00005 0.00106 -0.00070 0.00139 0.00065 56 4YY 0.00001 -0.00024 -0.00028 -0.00029 -0.00013 57 4ZZ 0.00000 -0.00011 -0.00024 0.00006 -0.00003 58 4XY -0.00009 0.00140 0.00184 0.00013 0.00090 59 4XZ -0.00003 0.00039 0.00028 0.00040 0.00015 60 4YZ -0.00002 0.00038 0.00106 0.00004 0.00003 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00020 0.00000 -0.00006 63 2PX 0.00000 -0.00016 -0.00043 0.00000 -0.00019 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 -0.00005 -0.00023 0.00000 -0.00002 66 3S 0.00007 -0.00197 -0.00485 0.00003 -0.00142 67 3PX 0.00007 -0.00191 -0.00283 0.00002 -0.00201 68 3PY 0.00000 -0.00001 -0.00009 -0.00022 -0.00002 69 3PZ 0.00002 -0.00046 -0.00192 0.00000 -0.00003 70 4XX 0.00000 0.00001 0.00003 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2PX 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 79 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 81 3S 0.00001 0.00011 -0.00061 -0.00009 0.00001 82 3PX 0.00002 -0.00033 -0.00030 -0.00015 -0.00008 83 3PY 0.00001 0.00011 0.00002 -0.00007 -0.00004 84 3PZ 0.00001 -0.00002 -0.00044 -0.00014 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00013 -0.00001 -0.00044 -0.00009 92 2S 0.00015 -0.00234 -0.00027 -0.00557 -0.00108 93 8 H 1S -0.00188 0.03046 0.00735 0.01741 0.07456 94 2S -0.00078 0.01096 0.00506 0.00918 0.04426 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00008 0.00030 0.00002 0.00008 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 -0.00002 -0.00005 0.00000 101 2PX 0.00000 -0.00005 -0.00007 -0.00015 -0.00003 102 2PY 0.00000 -0.00003 -0.00008 -0.00011 -0.00001 103 2PZ 0.00000 -0.00001 -0.00003 -0.00002 0.00000 104 3S 0.00002 -0.00021 0.00004 -0.00189 0.00008 105 3PX 0.00008 -0.00175 -0.00103 -0.00332 -0.00059 106 3PY 0.00004 -0.00068 -0.00101 -0.00215 -0.00001 107 3PZ 0.00001 -0.00038 -0.00069 -0.00050 -0.00027 108 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 109 4YY 0.00000 0.00000 -0.00001 0.00001 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00002 0.00001 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00001 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 121 3PY 0.00000 0.00001 0.00000 0.00003 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00004 -0.00004 -0.00001 -0.00012 131 2PX 0.00000 -0.00003 -0.00001 0.00000 -0.00007 132 2PY 0.00000 -0.00001 0.00001 0.00000 -0.00004 133 2PZ 0.00000 -0.00010 -0.00012 -0.00002 -0.00027 134 3S 0.00007 -0.00111 -0.00055 -0.00040 -0.00235 135 3PX 0.00003 -0.00036 0.00000 0.00028 0.00009 136 3PY 0.00000 -0.00018 0.00008 -0.00005 -0.00097 137 3PZ 0.00010 -0.00116 -0.00034 -0.00046 -0.00176 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00003 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 142 4XZ 0.00000 0.00001 0.00001 0.00000 0.00004 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 145 2S 0.00000 -0.00017 -0.00002 -0.00004 -0.00079 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00006 0.00012 0.00000 0.00021 148 16 C 1S 0.00000 -0.00001 -0.00011 -0.00001 -0.00008 149 2S -0.00001 0.00005 0.00406 0.00032 0.00288 150 2PX -0.00012 0.00419 0.01189 0.00142 0.01052 151 2PY -0.00001 0.00028 0.00118 -0.00026 0.00072 152 2PZ -0.00008 0.00302 0.01063 0.00097 0.00459 153 3S 0.00029 -0.00015 0.00687 0.00012 0.00726 154 3PX -0.00022 0.00444 0.00731 0.00185 0.01309 155 3PY 0.00000 0.00077 0.00104 0.00170 0.00064 156 3PZ -0.00018 0.00369 0.01357 0.00119 0.00084 157 4XX 0.00000 0.00033 -0.00006 0.00011 0.00065 158 4YY 0.00000 -0.00009 -0.00015 0.00000 -0.00012 159 4ZZ 0.00000 0.00009 0.00044 0.00004 -0.00015 160 4XY 0.00000 0.00006 0.00013 0.00008 0.00011 161 4XZ -0.00001 0.00052 0.00077 0.00012 0.00025 162 4YZ 0.00000 0.00004 0.00011 0.00006 0.00005 163 17 H 1S 0.00000 -0.00004 -0.00007 -0.00008 -0.00007 164 2S 0.00009 -0.00137 -0.00126 -0.00230 -0.00204 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 -0.00002 -0.00011 0.00000 0.00000 167 2PX 0.00000 -0.00009 -0.00026 0.00000 -0.00001 168 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 169 2PZ 0.00000 -0.00001 0.00002 0.00000 -0.00001 170 3S 0.00001 -0.00030 -0.00071 0.00000 0.00009 171 3PX 0.00011 -0.00193 -0.00243 0.00002 -0.00011 172 3PY 0.00000 0.00001 -0.00012 0.00001 0.00000 173 3PZ 0.00001 -0.00017 -0.00016 0.00001 0.00011 174 4XX 0.00000 0.00001 0.00006 0.00000 0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00001 0.00014 0.00001 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 184 2PX 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 185 2PY 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 186 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 187 3S 0.00000 -0.00021 -0.00032 -0.00004 -0.00045 188 3PX 0.00001 -0.00046 -0.00053 -0.00124 -0.00112 189 3PY -0.00001 -0.00012 -0.00011 0.00073 0.00008 190 3PZ 0.00000 -0.00021 -0.00026 -0.00074 -0.00006 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00001 0.00000 0.00010 0.00002 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 -0.00001 -0.00005 0.00000 -0.00001 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 204 3S 0.00000 0.00002 -0.00030 -0.00012 -0.00004 205 3PX 0.00003 -0.00064 -0.00225 -0.00010 -0.00027 206 3PY 0.00000 -0.00001 -0.00022 -0.00005 0.00000 207 3PZ 0.00001 -0.00014 -0.00049 0.00007 0.00012 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 36 37 38 39 40 36 3S 0.55413 37 3PX 0.00000 0.12666 38 3PY 0.00000 0.00000 0.07693 39 3PZ 0.00000 0.00000 0.00000 0.11216 40 4XX -0.00398 0.00000 0.00000 0.00000 0.00119 41 4YY -0.00419 0.00000 0.00000 0.00000 -0.00009 42 4ZZ -0.00036 0.00000 0.00000 0.00000 -0.00006 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 0.00085 -0.00040 -0.00070 0.00002 -0.00005 47 2S -0.00112 0.01028 0.00530 0.00158 0.00127 48 2PX 0.02735 0.00647 0.00944 0.00598 0.00003 49 2PY 0.01099 0.01150 0.00088 0.00320 0.00099 50 2PZ 0.00633 0.00953 0.00166 -0.00195 0.00049 51 3S -0.02341 0.01295 0.00504 0.00102 0.00195 52 3PX -0.00663 -0.00018 0.00276 0.00002 -0.00017 53 3PY -0.00960 0.00184 0.00219 -0.00013 0.00066 54 3PZ 0.00002 0.00274 0.00015 -0.00226 0.00046 55 4XX 0.00371 -0.00033 0.00061 0.00095 0.00001 56 4YY -0.00140 -0.00027 -0.00041 -0.00038 -0.00006 57 4ZZ 0.00008 0.00023 -0.00010 -0.00023 -0.00004 58 4XY 0.00193 0.00027 0.00008 0.00032 0.00003 59 4XZ 0.00016 0.00003 0.00005 0.00028 -0.00001 60 4YZ 0.00045 0.00038 0.00002 0.00017 -0.00005 61 5 C 1S 0.00010 0.00019 0.00000 0.00003 0.00000 62 2S -0.00246 -0.00362 0.00000 -0.00064 0.00000 63 2PX -0.00515 -0.00553 0.00006 -0.00106 0.00001 64 2PY -0.00003 -0.00003 -0.00021 -0.00001 0.00000 65 2PZ -0.00165 -0.00254 0.00001 -0.00021 0.00002 66 3S -0.02100 -0.01536 -0.00005 -0.00247 -0.00002 67 3PX -0.01055 -0.00650 0.00010 -0.00158 0.00000 68 3PY 0.00001 -0.00019 -0.00188 -0.00004 0.00000 69 3PZ -0.00238 -0.00373 0.00000 0.00004 0.00012 70 4XX 0.00014 0.00022 0.00000 0.00014 0.00000 71 4YY 0.00001 -0.00010 0.00000 -0.00003 0.00000 72 4ZZ 0.00003 0.00014 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 74 4XZ 0.00001 0.00011 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 77 2S 0.00021 -0.00030 0.00008 -0.00003 0.00000 78 2PX 0.00009 -0.00007 0.00024 0.00022 0.00000 79 2PY -0.00013 -0.00021 -0.00008 -0.00009 0.00000 80 2PZ -0.00001 -0.00014 -0.00016 -0.00002 0.00000 81 3S 0.00527 -0.00304 0.00239 -0.00008 -0.00004 82 3PX -0.00076 -0.00089 0.00056 0.00079 -0.00002 83 3PY 0.00235 0.00006 0.00002 -0.00025 -0.00002 84 3PZ -0.00062 -0.00096 -0.00075 0.00002 0.00001 85 4XX 0.00000 0.00000 -0.00002 0.00001 0.00000 86 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 88 4XY -0.00005 -0.00005 0.00001 -0.00001 0.00000 89 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00001 -0.00002 0.00000 0.00000 0.00000 91 7 H 1S -0.00290 0.00001 -0.00284 -0.00079 0.00000 92 2S -0.00542 -0.00051 -0.00483 -0.00231 0.00016 93 8 H 1S 0.03994 0.00390 0.00807 0.04529 -0.00101 94 2S -0.00324 0.00442 0.00732 0.04223 -0.00172 95 9 H 1S 0.00007 0.00017 0.00001 0.00004 0.00000 96 2S 0.00212 0.00310 0.00006 0.00065 0.00000 97 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 98 2S -0.00036 -0.00019 -0.00006 -0.00009 0.00000 99 11 O 1S 0.00002 -0.00003 0.00000 -0.00001 0.00000 100 2S -0.00075 0.00018 0.00031 0.00004 0.00000 101 2PX -0.00493 -0.00078 0.00146 -0.00067 0.00000 102 2PY -0.00241 -0.00237 0.00029 -0.00050 0.00000 103 2PZ -0.00072 -0.00045 0.00022 -0.00068 0.00000 104 3S -0.00182 0.00247 -0.00251 0.00056 0.00003 105 3PX -0.02383 -0.00129 0.00359 -0.00237 -0.00007 106 3PY -0.00847 -0.00594 -0.00041 -0.00113 -0.00002 107 3PZ -0.00355 -0.00190 0.00065 -0.00344 0.00005 108 4XX 0.00008 -0.00001 0.00010 0.00002 0.00000 109 4YY -0.00032 -0.00032 0.00015 -0.00006 0.00000 110 4ZZ 0.00011 0.00003 -0.00002 0.00000 0.00000 111 4XY -0.00029 0.00000 0.00019 -0.00003 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00003 0.00001 0.00002 -0.00008 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 0.00002 0.00000 0.00000 116 2PX 0.00003 0.00000 0.00013 0.00000 0.00000 117 2PY 0.00004 0.00000 0.00009 0.00000 0.00000 118 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 119 3S 0.00006 0.00008 0.00030 -0.00001 0.00000 120 3PX 0.00054 0.00002 0.00151 -0.00001 0.00000 121 3PY 0.00046 0.00009 0.00087 0.00002 0.00000 122 3PZ 0.00010 -0.00005 0.00013 -0.00006 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00006 0.00005 -0.00001 0.00012 0.00000 130 2S -0.00112 -0.00099 0.00012 -0.00173 0.00000 131 2PX -0.00057 -0.00008 0.00019 -0.00055 0.00000 132 2PY 0.00053 -0.00019 -0.00038 0.00015 0.00000 133 2PZ -0.00237 -0.00251 0.00045 -0.00214 0.00000 134 3S -0.00470 -0.00239 -0.00027 -0.00611 -0.00001 135 3PX -0.00167 0.00019 0.00063 -0.00023 -0.00001 136 3PY 0.00064 -0.00036 -0.00102 -0.00089 -0.00004 137 3PZ -0.00250 -0.00258 0.00001 -0.00134 -0.00015 138 4XX 0.00007 0.00002 -0.00001 0.00004 0.00000 139 4YY -0.00008 -0.00009 0.00001 -0.00017 0.00000 140 4ZZ 0.00010 0.00017 -0.00003 0.00026 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 142 4XZ 0.00011 0.00003 -0.00002 0.00020 0.00000 143 4YZ 0.00002 0.00001 -0.00003 0.00004 0.00000 144 14 H 1S -0.00022 -0.00003 0.00008 -0.00051 0.00000 145 2S -0.00014 -0.00006 0.00006 -0.00135 -0.00001 146 15 H 1S 0.00005 0.00009 -0.00001 0.00010 0.00000 147 2S 0.00131 0.00145 -0.00014 0.00204 0.00000 148 16 C 1S 0.00033 -0.00012 0.00002 -0.00029 0.00000 149 2S 0.00045 0.00418 -0.00052 0.00555 0.00031 150 2PX 0.00870 0.00775 0.00118 0.01556 -0.00016 151 2PY 0.00104 0.00135 0.00120 0.00100 0.00007 152 2PZ 0.00414 0.01691 0.00167 0.00099 0.00061 153 3S -0.00457 0.00483 -0.00143 0.00819 0.00113 154 3PX 0.00225 0.00175 0.00148 0.01516 0.00010 155 3PY -0.00055 0.00114 0.00292 0.00026 0.00009 156 3PZ -0.00043 0.01818 0.00192 -0.00312 0.00078 157 4XX 0.00156 0.00027 0.00019 0.00108 0.00000 158 4YY -0.00106 -0.00085 -0.00004 -0.00059 -0.00001 159 4ZZ 0.00019 0.00091 0.00001 -0.00018 -0.00001 160 4XY 0.00007 0.00004 0.00010 0.00008 -0.00001 161 4XZ 0.00068 0.00028 0.00008 0.00006 -0.00003 162 4YZ 0.00000 0.00008 0.00003 0.00000 0.00000 163 17 H 1S -0.00152 -0.00158 -0.00029 -0.00123 0.00000 164 2S -0.01222 -0.00414 -0.00169 -0.00685 -0.00013 165 18 C 1S 0.00002 0.00018 0.00000 0.00000 0.00000 166 2S -0.00048 -0.00171 0.00001 -0.00010 0.00001 167 2PX -0.00321 -0.00155 0.00008 -0.00070 0.00008 168 2PY 0.00002 -0.00003 -0.00002 0.00001 0.00000 169 2PZ -0.00048 0.00006 0.00001 0.00001 0.00000 170 3S 0.00006 -0.00179 0.00002 0.00020 0.00009 171 3PX -0.01255 -0.00430 0.00018 -0.00137 0.00060 172 3PY 0.00012 -0.00019 0.00044 0.00000 0.00000 173 3PZ -0.00208 -0.00061 0.00005 0.00145 0.00007 174 4XX 0.00008 0.00053 0.00000 0.00008 0.00000 175 4YY -0.00004 -0.00011 0.00000 -0.00001 0.00000 176 4ZZ 0.00001 -0.00015 0.00000 -0.00001 0.00000 177 4XY 0.00000 0.00001 0.00002 0.00000 0.00000 178 4XZ 0.00001 0.00007 0.00000 -0.00002 0.00000 179 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 19 H 1S 0.00000 -0.00005 0.00000 -0.00001 0.00000 181 2S -0.00010 0.00017 -0.00002 -0.00008 -0.00001 182 20 C 1S 0.00001 0.00003 0.00002 0.00002 0.00000 183 2S -0.00087 -0.00080 -0.00079 -0.00071 0.00000 184 2PX -0.00029 -0.00019 -0.00062 -0.00064 0.00000 185 2PY -0.00124 -0.00082 -0.00070 -0.00043 0.00000 186 2PZ 0.00036 -0.00044 -0.00042 0.00004 0.00000 187 3S -0.00367 -0.00224 -0.00121 -0.00232 -0.00003 188 3PX -0.00026 -0.00057 -0.00243 -0.00295 -0.00003 189 3PY -0.00303 -0.00102 0.00072 -0.00052 -0.00001 190 3PZ 0.00196 -0.00115 -0.00092 0.00001 -0.00004 191 4XX 0.00010 0.00007 -0.00007 0.00011 0.00000 192 4YY -0.00002 -0.00006 0.00008 -0.00006 0.00000 193 4ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 194 4XY -0.00001 0.00000 0.00002 0.00000 0.00000 195 4XZ 0.00003 0.00003 -0.00003 0.00002 0.00000 196 4YZ 0.00002 0.00001 0.00003 0.00000 0.00000 197 21 H 1S 0.00001 0.00001 0.00005 -0.00001 0.00000 198 2S 0.00029 0.00008 0.00120 -0.00002 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S -0.00006 -0.00018 -0.00004 -0.00001 0.00000 201 2PX -0.00085 -0.00176 0.00019 -0.00026 0.00000 202 2PY -0.00005 -0.00002 -0.00004 -0.00002 0.00000 203 2PZ -0.00020 -0.00035 0.00011 0.00022 0.00000 204 3S 0.00050 -0.00117 -0.00088 -0.00014 -0.00001 205 3PX -0.00424 -0.00690 0.00072 -0.00127 0.00010 206 3PY -0.00003 -0.00050 -0.00010 -0.00006 -0.00002 207 3PZ -0.00124 -0.00164 0.00046 0.00141 0.00002 208 4XX -0.00001 -0.00002 -0.00002 0.00000 0.00000 209 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 210 4ZZ -0.00001 0.00001 0.00001 0.00000 0.00000 211 4XY -0.00003 -0.00001 0.00001 -0.00001 0.00000 212 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00003 -0.00011 0.00002 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00116 42 4ZZ -0.00012 0.00125 43 4XY 0.00000 0.00000 0.00090 44 4XZ 0.00000 0.00000 0.00000 0.00066 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 46 4 C 1S 0.00000 0.00000 -0.00006 -0.00003 -0.00001 47 2S -0.00021 -0.00024 0.00110 0.00055 0.00023 48 2PX -0.00026 -0.00049 0.00119 0.00052 0.00055 49 2PY -0.00021 -0.00022 0.00001 0.00053 0.00000 50 2PZ -0.00004 -0.00002 0.00055 0.00004 0.00002 51 3S -0.00059 -0.00066 0.00044 0.00024 0.00014 52 3PX 0.00016 -0.00007 0.00006 0.00004 0.00010 53 3PY 0.00008 -0.00056 -0.00005 0.00006 -0.00005 54 3PZ -0.00006 -0.00021 0.00008 0.00014 0.00007 55 4XX -0.00011 0.00002 -0.00003 -0.00002 -0.00002 56 4YY 0.00002 -0.00001 0.00000 -0.00002 0.00000 57 4ZZ -0.00001 0.00001 -0.00004 0.00000 0.00000 58 4XY -0.00001 -0.00005 0.00002 -0.00001 0.00001 59 4XZ -0.00003 0.00000 0.00001 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00001 0.00000 0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00011 0.00000 -0.00001 0.00000 67 3PX -0.00010 0.00022 0.00000 0.00008 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 69 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 -0.00003 0.00000 -0.00001 82 3PX -0.00002 0.00002 -0.00002 0.00001 -0.00001 83 3PY 0.00000 0.00001 0.00001 -0.00001 0.00000 84 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00001 0.00000 0.00005 92 2S -0.00011 0.00003 0.00005 0.00000 0.00023 93 8 H 1S -0.00094 0.00420 0.00020 0.00060 0.00243 94 2S -0.00140 0.00408 0.00005 0.00009 0.00048 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00007 -0.00002 -0.00004 0.00000 0.00001 105 3PX 0.00036 0.00002 0.00001 0.00001 0.00001 106 3PY 0.00030 -0.00004 0.00013 -0.00003 0.00003 107 3PZ 0.00002 -0.00001 0.00001 0.00004 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00001 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00004 0.00000 0.00002 0.00000 134 3S -0.00006 0.00018 0.00000 -0.00001 0.00002 135 3PX 0.00000 0.00002 0.00000 0.00001 0.00001 136 3PY -0.00001 0.00011 0.00000 0.00001 -0.00003 137 3PZ -0.00008 0.00037 0.00002 0.00003 0.00004 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00003 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 149 2S -0.00006 0.00008 0.00009 0.00051 0.00006 150 2PX -0.00012 0.00045 0.00012 0.00063 0.00012 151 2PY 0.00001 0.00006 0.00008 0.00009 0.00005 152 2PZ -0.00007 -0.00016 0.00009 0.00015 0.00004 153 3S -0.00038 -0.00007 0.00009 0.00060 0.00010 154 3PX -0.00047 0.00070 0.00006 0.00021 0.00014 155 3PY -0.00004 -0.00002 0.00010 0.00004 0.00006 156 3PZ -0.00028 -0.00017 0.00006 0.00003 0.00000 157 4XX 0.00000 -0.00002 -0.00001 -0.00003 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 161 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 162 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 163 17 H 1S 0.00001 0.00000 0.00001 0.00000 0.00001 164 2S 0.00024 -0.00007 0.00006 -0.00003 0.00002 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S -0.00001 -0.00001 0.00000 -0.00001 0.00000 171 3PX -0.00010 -0.00013 -0.00001 0.00001 0.00000 172 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 173 3PZ -0.00001 -0.00001 0.00000 -0.00003 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00001 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 187 3S 0.00002 0.00002 0.00001 -0.00001 0.00002 188 3PX 0.00001 0.00000 0.00006 -0.00003 0.00012 189 3PY 0.00004 -0.00004 -0.00001 0.00001 -0.00001 190 3PZ 0.00001 0.00000 0.00010 -0.00001 0.00004 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 205 3PX -0.00002 -0.00004 0.00002 -0.00002 0.00000 206 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05418 47 2S -0.01581 0.36103 48 2PX 0.00000 0.00000 0.39117 49 2PY 0.00000 0.00000 0.00000 0.42714 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.31148 51 3S -0.02760 0.20980 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.04874 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00397 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07436 55 4XX -0.00105 -0.00781 0.00000 0.00000 0.00000 56 4YY -0.00121 -0.00256 0.00000 0.00000 0.00000 57 4ZZ -0.00085 -0.01155 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00027 -0.00086 -0.00043 -0.00038 62 2S -0.00029 0.00717 0.01563 0.00713 0.00708 63 2PX -0.00089 0.01649 0.01352 0.01541 0.01763 64 2PY -0.00046 0.00903 0.01552 0.00162 0.00729 65 2PZ -0.00040 0.00724 0.01727 0.00753 0.00001 66 3S 0.00081 -0.00054 0.02172 0.01289 0.00749 67 3PX 0.00028 0.00397 0.00036 0.01045 0.00900 68 3PY -0.00105 0.00702 0.01086 0.00158 0.00537 69 3PZ 0.00000 0.00227 0.00920 0.00494 0.00113 70 4XX -0.00004 0.00075 -0.00051 0.00071 0.00043 71 4YY 0.00000 -0.00024 -0.00014 -0.00032 -0.00006 72 4ZZ 0.00000 0.00006 0.00001 -0.00004 -0.00012 73 4XY -0.00007 0.00108 0.00082 0.00006 0.00081 74 4XZ -0.00005 0.00070 0.00030 0.00075 -0.00002 75 4YZ -0.00003 0.00048 0.00083 0.00002 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 -0.00007 -0.00017 -0.00003 78 2PX 0.00000 -0.00004 -0.00004 -0.00009 0.00001 79 2PY 0.00000 -0.00025 -0.00017 -0.00044 -0.00010 80 2PZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 81 3S -0.00005 -0.00020 -0.00018 -0.00398 0.00017 82 3PX -0.00002 -0.00011 -0.00001 -0.00055 0.00014 83 3PY 0.00003 -0.00171 -0.00022 -0.00392 0.00010 84 3PZ -0.00001 -0.00011 0.00001 -0.00001 0.00006 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00002 0.00004 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00012 0.00011 0.00003 93 8 H 1S 0.00000 -0.00018 -0.00045 -0.00003 -0.00011 94 2S 0.00022 -0.00344 -0.00540 0.00002 -0.00201 95 9 H 1S 0.00000 -0.00015 -0.00046 -0.00002 -0.00019 96 2S 0.00025 -0.00355 -0.00697 0.00008 -0.00278 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00015 0.00016 0.00007 99 11 O 1S 0.00000 -0.00027 -0.00001 -0.00204 -0.00001 100 2S -0.00016 0.00399 0.00017 0.02968 0.00026 101 2PX -0.00001 0.00027 0.01150 0.00140 -0.00025 102 2PY -0.00183 0.04344 0.00141 0.10364 0.00193 103 2PZ -0.00001 0.00027 -0.00025 0.00194 0.02209 104 3S -0.00058 -0.01454 0.00001 0.00702 -0.00034 105 3PX -0.00005 0.00031 0.01841 0.00119 -0.00028 106 3PY -0.00817 0.06295 0.00118 0.05429 0.00155 107 3PZ -0.00006 0.00040 -0.00028 0.00172 0.04313 108 4XX 0.00001 -0.00066 0.00002 -0.00094 0.00000 109 4YY -0.00085 0.00799 0.00027 0.00975 0.00037 110 4ZZ 0.00001 -0.00064 -0.00001 -0.00078 0.00002 111 4XY -0.00001 0.00009 0.00381 0.00022 -0.00002 112 4XZ 0.00000 0.00000 0.00003 0.00001 0.00004 113 4YZ -0.00002 0.00009 -0.00002 0.00028 0.00474 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00003 -0.00005 0.00007 -0.00005 135 3PX 0.00000 -0.00016 -0.00031 -0.00014 -0.00020 136 3PY 0.00000 -0.00008 -0.00023 0.00000 0.00007 137 3PZ 0.00000 -0.00005 -0.00001 0.00001 0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 -0.00011 0.00011 -0.00005 0.00014 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00002 -0.00007 0.00000 0.00000 150 2PX 0.00000 -0.00009 -0.00016 -0.00002 0.00006 151 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 153 3S 0.00000 -0.00021 -0.00163 -0.00012 -0.00030 154 3PX 0.00011 -0.00153 0.00034 -0.00028 0.00085 155 3PY 0.00001 -0.00003 -0.00002 -0.00008 0.00000 156 3PZ 0.00001 -0.00017 -0.00039 0.00002 -0.00018 157 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 164 2S 0.00001 -0.00034 -0.00045 -0.00004 0.00011 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00005 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 172 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 188 3PX 0.00000 0.00004 0.00004 0.00006 -0.00002 189 3PY 0.00000 0.00000 -0.00004 -0.00003 0.00000 190 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00001 0.00001 0.00001 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.23057 52 3PX 0.00000 0.03780 53 3PY 0.00000 0.00000 0.03579 54 3PZ 0.00000 0.00000 0.00000 0.06948 55 4XX -0.00285 0.00000 0.00000 0.00000 0.00218 56 4YY -0.00482 0.00000 0.00000 0.00000 -0.00043 57 4ZZ -0.00530 0.00000 0.00000 0.00000 0.00033 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00012 0.00026 -0.00018 0.00005 -0.00003 62 2S 0.00593 0.00070 0.00452 0.00116 0.00056 63 2PX 0.01719 -0.00001 0.00721 0.00440 -0.00088 64 2PY 0.00860 0.00288 0.00170 0.00114 0.00084 65 2PZ 0.00808 0.00355 0.00408 0.00191 0.00053 66 3S -0.00697 -0.00005 -0.00174 -0.00377 0.00135 67 3PX 0.00646 0.00012 0.00179 0.00236 -0.00064 68 3PY 0.00411 0.00179 0.00073 0.00198 0.00008 69 3PZ 0.00423 0.00315 0.00191 0.00444 0.00104 70 4XX 0.00105 -0.00031 -0.00009 0.00044 0.00002 71 4YY -0.00073 -0.00009 0.00003 0.00012 -0.00006 72 4ZZ 0.00023 0.00038 -0.00010 -0.00033 0.00000 73 4XY 0.00056 0.00001 -0.00014 0.00016 -0.00004 74 4XZ 0.00025 0.00001 0.00005 0.00006 0.00003 75 4YZ 0.00022 0.00011 -0.00005 0.00002 -0.00009 76 6 C 1S 0.00002 0.00002 -0.00011 0.00000 0.00000 77 2S -0.00090 -0.00052 0.00116 -0.00010 0.00000 78 2PX -0.00133 -0.00004 -0.00074 -0.00025 0.00000 79 2PY -0.00277 -0.00069 0.00241 -0.00019 -0.00001 80 2PZ -0.00038 -0.00024 0.00018 0.00018 0.00001 81 3S -0.00140 -0.00205 0.00254 0.00055 -0.00010 82 3PX -0.00198 0.00059 -0.00083 -0.00041 -0.00008 83 3PY -0.00505 0.00053 0.00224 0.00107 -0.00011 84 3PZ -0.00031 -0.00056 0.00062 -0.00016 0.00014 85 4XX 0.00006 0.00002 -0.00008 0.00002 0.00000 86 4YY 0.00001 0.00001 0.00004 0.00001 0.00000 87 4ZZ 0.00004 0.00001 -0.00003 0.00000 0.00000 88 4XY 0.00014 0.00000 0.00013 0.00004 0.00000 89 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00006 0.00003 0.00007 0.00000 0.00000 91 7 H 1S 0.00007 0.00006 -0.00001 0.00001 0.00000 92 2S 0.00090 0.00066 -0.00005 0.00019 0.00000 93 8 H 1S -0.00255 -0.00132 -0.00067 -0.00045 0.00002 94 2S -0.00837 -0.00311 -0.00117 -0.00014 0.00005 95 9 H 1S -0.00264 -0.00058 -0.00051 -0.00079 0.00006 96 2S -0.01017 -0.00153 -0.00108 -0.00224 0.00060 97 10 H 1S 0.00009 0.00007 0.00004 0.00003 0.00000 98 2S 0.00134 0.00075 0.00054 0.00033 0.00000 99 11 O 1S 0.00151 -0.00001 0.00044 0.00000 0.00001 100 2S -0.02300 -0.00002 -0.01502 -0.00001 -0.00070 101 2PX 0.00037 0.01683 -0.00031 -0.00007 0.00008 102 2PY 0.02035 0.00002 -0.00311 0.00033 -0.00151 103 2PZ 0.00021 -0.00007 -0.00011 0.02559 -0.00001 104 3S -0.07502 -0.00014 -0.02673 -0.00043 -0.00261 105 3PX 0.00076 0.03736 -0.00056 -0.00011 -0.00006 106 3PY 0.03698 0.00003 -0.00109 0.00044 -0.00455 107 3PZ 0.00042 -0.00011 -0.00019 0.05639 0.00000 108 4XX -0.00039 -0.00001 0.00117 0.00000 0.00007 109 4YY 0.00563 0.00004 -0.00106 0.00011 -0.00025 110 4ZZ -0.00052 0.00000 0.00101 -0.00003 0.00002 111 4XY 0.00003 0.00117 -0.00001 -0.00001 0.00001 112 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 113 4YZ 0.00003 -0.00001 0.00000 0.00183 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00001 0.00000 0.00005 0.00000 0.00000 120 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 121 3PY -0.00001 0.00000 -0.00018 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00001 -0.00005 -0.00005 -0.00005 0.00000 131 2PX -0.00001 -0.00003 -0.00013 -0.00006 0.00000 132 2PY -0.00011 -0.00013 -0.00007 0.00002 0.00000 133 2PZ -0.00003 -0.00003 -0.00017 -0.00004 0.00000 134 3S 0.00010 -0.00004 -0.00024 -0.00015 0.00000 135 3PX -0.00017 -0.00056 -0.00035 -0.00064 0.00000 136 3PY -0.00056 -0.00054 -0.00007 0.00016 -0.00001 137 3PZ -0.00050 0.00003 -0.00086 0.00005 -0.00002 138 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 144 14 H 1S 0.00002 0.00000 -0.00003 0.00000 0.00000 145 2S -0.00026 0.00033 -0.00033 0.00070 -0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00004 -0.00001 0.00001 0.00003 0.00000 148 16 C 1S 0.00003 0.00006 0.00001 0.00001 0.00000 149 2S -0.00049 -0.00118 -0.00016 -0.00013 0.00001 150 2PX -0.00125 -0.00123 -0.00043 0.00019 0.00005 151 2PY 0.00002 -0.00013 0.00006 -0.00001 0.00000 152 2PZ 0.00004 0.00014 0.00008 -0.00001 0.00001 153 3S -0.00046 -0.00506 -0.00012 -0.00126 0.00010 154 3PX -0.00303 0.00051 -0.00039 0.00131 0.00043 155 3PY -0.00002 -0.00030 0.00056 0.00004 0.00001 156 3PZ -0.00012 -0.00005 0.00010 0.00028 0.00011 157 4XX 0.00009 0.00020 0.00001 0.00004 0.00000 158 4YY 0.00000 -0.00005 0.00000 -0.00001 0.00000 159 4ZZ -0.00002 -0.00004 0.00000 0.00000 0.00000 160 4XY 0.00001 0.00001 -0.00001 0.00000 0.00000 161 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S -0.00008 -0.00052 0.00014 -0.00008 0.00000 164 2S -0.00046 0.00079 0.00006 0.00019 -0.00008 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00001 0.00002 0.00001 0.00000 0.00000 167 2PX 0.00005 0.00005 0.00005 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00001 0.00035 0.00006 -0.00002 0.00000 171 3PX 0.00046 0.00041 0.00038 -0.00001 -0.00001 172 3PY 0.00004 0.00004 -0.00001 0.00000 0.00000 173 3PZ -0.00002 0.00002 -0.00001 0.00011 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00003 -0.00004 0.00000 -0.00001 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00000 0.00001 0.00000 0.00000 184 2PX 0.00002 0.00004 -0.00003 -0.00001 0.00000 185 2PY 0.00001 0.00001 -0.00002 0.00000 0.00000 186 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 187 3S 0.00006 -0.00011 0.00001 0.00001 0.00000 188 3PX 0.00033 0.00023 -0.00030 -0.00011 0.00000 189 3PY 0.00001 -0.00006 0.00003 -0.00003 0.00000 190 3PZ 0.00001 0.00003 -0.00011 0.00002 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00001 0.00001 0.00004 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00002 -0.00002 -0.00001 0.00000 0.00000 205 3PX 0.00017 0.00004 0.00015 0.00000 0.00000 206 3PY 0.00003 0.00003 -0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00230 57 4ZZ -0.00022 0.00168 58 4XY 0.00000 0.00000 0.00420 59 4XZ 0.00000 0.00000 0.00000 0.00060 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 61 5 C 1S 0.00001 -0.00001 -0.00011 -0.00005 -0.00004 62 2S -0.00029 0.00009 0.00166 0.00072 0.00064 63 2PX -0.00027 0.00032 0.00121 0.00029 0.00139 64 2PY -0.00043 0.00032 0.00028 0.00076 0.00009 65 2PZ -0.00017 -0.00017 0.00155 -0.00004 -0.00002 66 3S -0.00112 0.00155 0.00173 0.00040 0.00075 67 3PX -0.00042 0.00142 0.00003 0.00001 0.00040 68 3PY -0.00029 -0.00012 0.00000 0.00009 0.00001 69 3PZ -0.00022 -0.00053 0.00039 0.00008 0.00010 70 4XX -0.00007 0.00001 -0.00001 0.00003 -0.00004 71 4YY 0.00002 -0.00003 -0.00001 -0.00003 0.00000 72 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 73 4XY 0.00000 -0.00008 0.00004 -0.00001 -0.00001 74 4XZ -0.00006 0.00000 0.00002 0.00001 0.00001 75 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00001 0.00001 -0.00001 0.00000 0.00002 79 2PY 0.00009 -0.00001 0.00002 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 81 3S 0.00026 -0.00012 -0.00017 -0.00002 -0.00006 82 3PX -0.00003 0.00012 -0.00001 0.00000 0.00010 83 3PY 0.00040 -0.00017 -0.00026 -0.00002 -0.00013 84 3PZ 0.00000 -0.00008 0.00013 0.00001 0.00009 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00001 0.00000 0.00000 93 8 H 1S -0.00001 0.00005 -0.00001 0.00008 0.00001 94 2S -0.00015 0.00061 -0.00007 0.00025 -0.00002 95 9 H 1S -0.00001 0.00001 0.00000 0.00004 0.00000 96 2S -0.00021 0.00021 -0.00006 0.00009 -0.00002 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00001 0.00000 0.00000 99 11 O 1S -0.00076 0.00001 -0.00001 0.00000 -0.00001 100 2S 0.00829 -0.00055 0.00015 0.00001 0.00013 101 2PX 0.00022 0.00001 0.00786 0.00005 0.00006 102 2PY 0.00276 -0.00134 0.00031 0.00002 0.00023 103 2PZ 0.00022 0.00006 0.00006 0.00003 0.00602 104 3S 0.01159 -0.00180 0.00004 0.00001 0.00006 105 3PX 0.00019 0.00004 0.00842 0.00005 0.00003 106 3PY 0.00170 -0.00390 0.00007 0.00001 0.00005 107 3PZ 0.00019 -0.00005 0.00003 0.00003 0.00621 108 4XX -0.00014 0.00002 0.00001 0.00000 0.00000 109 4YY 0.00000 -0.00025 0.00003 0.00000 0.00003 110 4ZZ -0.00010 0.00005 0.00000 0.00000 0.00001 111 4XY 0.00002 0.00000 0.00064 0.00001 0.00000 112 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YZ 0.00002 0.00001 0.00000 0.00001 0.00065 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00001 0.00001 -0.00001 0.00000 0.00000 135 3PX 0.00001 -0.00001 0.00000 0.00002 0.00000 136 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00004 0.00001 0.00000 0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00004 0.00002 0.00003 0.00000 154 3PX -0.00006 -0.00013 -0.00002 0.00006 0.00001 155 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 156 3PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00004 0.00001 0.00006 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05474 62 2S -0.01442 0.33188 63 2PX 0.00000 0.00000 0.38928 64 2PY 0.00000 0.00000 0.00000 0.44130 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.34624 66 3S -0.03627 0.25780 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10019 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06828 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11231 70 4XX -0.00135 -0.00305 0.00000 0.00000 0.00000 71 4YY -0.00144 -0.00042 0.00000 0.00000 0.00000 72 4ZZ -0.00109 -0.00785 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00075 0.00000 -0.00365 0.00000 77 2S -0.00075 0.01405 0.00000 0.04845 0.00000 78 2PX 0.00000 0.00001 0.01265 0.00002 0.00000 79 2PY -0.00367 0.04864 0.00003 0.10829 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02533 81 3S 0.00127 -0.00403 -0.00004 0.03323 0.00000 82 3PX 0.00001 -0.00003 0.01666 -0.00006 0.00000 83 3PY -0.00044 0.01069 0.00008 0.01574 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03534 85 4XX 0.00000 -0.00064 0.00000 -0.00156 0.00000 86 4YY -0.00031 0.00348 0.00000 0.00227 0.00000 87 4ZZ 0.00000 -0.00051 0.00000 -0.00125 0.00000 88 4XY 0.00000 0.00000 0.00259 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00255 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00001 0.00000 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00013 0.00033 0.00002 0.00005 95 9 H 1S -0.00203 0.03237 0.05054 0.02922 0.02007 96 2S -0.00097 0.01061 0.03139 0.01542 0.01239 97 10 H 1S 0.00000 -0.00022 -0.00009 -0.00064 -0.00005 98 2S 0.00021 -0.00299 -0.00148 -0.00707 -0.00063 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 101 2PX 0.00000 -0.00005 -0.00003 -0.00014 -0.00004 102 2PY 0.00000 -0.00005 -0.00007 -0.00017 -0.00005 103 2PZ 0.00000 -0.00003 -0.00004 -0.00009 0.00000 104 3S 0.00000 -0.00003 0.00031 -0.00221 0.00013 105 3PX 0.00006 -0.00165 -0.00013 -0.00261 -0.00086 106 3PY 0.00004 -0.00088 -0.00055 -0.00278 -0.00056 107 3PZ 0.00004 -0.00082 -0.00085 -0.00167 -0.00002 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00000 -0.00001 -0.00001 0.00002 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 111 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00002 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 121 3PY 0.00000 0.00002 0.00001 0.00007 -0.00001 122 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 -0.00003 0.00000 -0.00003 135 3PX 0.00000 -0.00005 -0.00025 0.00000 -0.00008 136 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00010 0.00000 -0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 -0.00016 0.00055 -0.00002 0.00058 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00001 -0.00007 0.00000 0.00000 154 3PX 0.00000 0.00001 -0.00006 0.00000 0.00001 155 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 0.00001 0.00001 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 189 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.45107 67 3PX 0.00000 0.09314 68 3PY 0.00000 0.00000 0.06147 69 3PZ 0.00000 0.00000 0.00000 0.12234 70 4XX -0.00092 0.00000 0.00000 0.00000 0.00082 71 4YY -0.00250 0.00000 0.00000 0.00000 -0.00009 72 4ZZ -0.00497 0.00000 0.00000 0.00000 0.00013 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00130 -0.00001 -0.00037 0.00000 0.00000 77 2S -0.00446 0.00003 0.01005 0.00000 -0.00064 78 2PX 0.00005 0.01693 -0.00006 0.00000 0.00000 79 2PY 0.03477 0.00007 0.01620 0.00000 -0.00156 80 2PZ 0.00000 0.00000 0.00000 0.03513 0.00000 81 3S -0.09482 0.00002 -0.02544 0.00000 -0.00143 82 3PX -0.00002 0.02522 -0.00010 0.00000 0.00000 83 3PY -0.02300 0.00010 0.00036 0.00000 -0.00134 84 3PZ 0.00000 0.00000 0.00000 0.05617 0.00000 85 4XX -0.00150 0.00000 -0.00138 0.00000 0.00003 86 4YY 0.00397 0.00000 0.00104 0.00000 -0.00003 87 4ZZ -0.00085 0.00000 -0.00086 0.00000 0.00001 88 4XY 0.00000 0.00104 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00134 0.00000 91 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S -0.00023 0.00007 -0.00007 -0.00020 0.00000 93 8 H 1S 0.00007 0.00015 0.00003 0.00002 0.00000 94 2S 0.00213 0.00242 0.00016 0.00009 -0.00001 95 9 H 1S 0.04396 0.02509 0.00986 0.01014 0.00126 96 2S 0.00586 0.02414 0.00747 0.00924 0.00178 97 10 H 1S -0.00389 -0.00047 -0.00297 -0.00026 0.00000 98 2S -0.00663 -0.00224 -0.00579 -0.00091 0.00016 99 11 O 1S 0.00003 -0.00004 -0.00001 -0.00001 0.00000 100 2S -0.00083 0.00022 0.00070 0.00003 0.00000 101 2PX -0.00323 0.00002 0.00103 -0.00041 0.00000 102 2PY -0.00306 -0.00222 0.00148 -0.00133 0.00000 103 2PZ -0.00223 -0.00076 0.00102 -0.00006 0.00000 104 3S 0.00017 0.00294 -0.00158 0.00149 -0.00001 105 3PX -0.01557 0.00073 0.00262 -0.00181 -0.00003 106 3PY -0.01058 -0.00511 0.00237 -0.00339 -0.00013 107 3PZ -0.01027 -0.00278 0.00257 -0.00071 0.00003 108 4XX 0.00011 -0.00001 -0.00008 0.00001 0.00000 109 4YY -0.00046 -0.00033 0.00035 -0.00017 0.00000 110 4ZZ 0.00000 0.00003 0.00000 -0.00002 0.00000 111 4XY -0.00015 0.00000 0.00015 0.00002 0.00000 112 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 113 4YZ -0.00016 -0.00002 0.00013 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 0.00004 0.00000 0.00000 116 2PX 0.00003 0.00000 0.00010 -0.00002 0.00000 117 2PY 0.00010 0.00003 0.00019 -0.00002 0.00000 118 2PZ 0.00003 -0.00001 0.00010 -0.00001 0.00000 119 3S 0.00004 -0.00003 0.00038 -0.00002 0.00000 120 3PX 0.00041 -0.00007 0.00094 -0.00017 0.00000 121 3PY 0.00111 0.00026 0.00162 -0.00017 0.00000 122 3PZ 0.00035 -0.00013 0.00094 -0.00014 0.00000 123 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 124 4YY 0.00002 0.00001 0.00002 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 131 2PX 0.00001 -0.00011 0.00001 -0.00006 0.00000 132 2PY 0.00002 0.00002 -0.00001 0.00000 0.00000 133 2PZ 0.00001 0.00005 0.00000 0.00000 0.00000 134 3S 0.00019 -0.00021 0.00001 -0.00027 0.00000 135 3PX -0.00001 -0.00110 0.00003 -0.00048 0.00000 136 3PY 0.00024 0.00023 -0.00008 -0.00001 0.00000 137 3PZ 0.00016 0.00071 0.00000 -0.00018 0.00000 138 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 -0.00012 0.00002 -0.00010 0.00000 145 2S 0.00012 0.00276 0.00001 0.00237 0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00002 0.00005 0.00000 0.00000 0.00000 150 2PX 0.00008 0.00000 0.00001 0.00001 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 153 3S -0.00013 -0.00055 -0.00002 0.00002 -0.00001 154 3PX 0.00055 -0.00061 0.00000 0.00006 0.00000 155 3PY 0.00010 -0.00007 0.00003 0.00001 0.00000 156 3PZ -0.00004 0.00001 -0.00001 0.00025 0.00000 157 4XX -0.00001 -0.00002 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 164 2S 0.00036 0.00017 -0.00006 -0.00001 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 171 3PX -0.00003 0.00002 0.00000 -0.00002 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S -0.00004 -0.00006 0.00000 0.00000 0.00000 188 3PX -0.00007 -0.00017 -0.00002 -0.00001 0.00000 189 3PY -0.00005 -0.00013 -0.00001 0.00000 0.00000 190 3PZ 0.00000 -0.00001 0.00000 0.00007 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00002 -0.00002 -0.00002 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX -0.00002 0.00000 0.00001 -0.00001 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00078 72 4ZZ -0.00001 0.00068 73 4XY 0.00000 0.00000 0.00142 74 4XZ 0.00000 0.00000 0.00000 0.00057 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 76 6 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 77 2S 0.00346 -0.00050 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00260 0.00000 0.00000 79 2PY 0.00222 -0.00123 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00247 81 3S 0.00386 -0.00082 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00106 0.00000 0.00000 83 3PY 0.00096 -0.00083 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00129 85 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00003 -0.00005 0.00000 0.00000 0.00000 87 4ZZ -0.00005 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00028 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00055 -0.00036 0.00268 0.00136 0.00110 96 2S -0.00086 0.00018 0.00057 0.00020 0.00023 97 10 H 1S 0.00002 0.00000 0.00008 0.00000 0.00003 98 2S -0.00014 0.00012 0.00030 0.00001 0.00011 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 102 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 103 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 104 3S 0.00005 -0.00001 0.00000 -0.00001 -0.00001 105 3PX 0.00015 0.00003 -0.00002 0.00000 0.00010 106 3PY 0.00039 0.00002 0.00010 -0.00003 0.00011 107 3PZ 0.00014 -0.00003 0.00010 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00001 0.00001 0.00001 0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05501 77 2S -0.01461 0.33386 78 2PX 0.00000 0.00000 0.38998 79 2PY 0.00000 0.00000 0.00000 0.44314 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.34040 81 3S -0.03670 0.26240 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10150 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06775 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.11027 85 4XX -0.00136 -0.00298 0.00000 0.00000 0.00000 86 4YY -0.00143 -0.00056 0.00000 0.00000 0.00000 87 4ZZ -0.00109 -0.00782 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00012 0.00031 0.00003 0.00008 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 0.00001 0.00000 -0.00003 95 9 H 1S 0.00000 -0.00021 -0.00008 -0.00064 -0.00005 96 2S 0.00021 -0.00294 -0.00136 -0.00725 -0.00063 97 10 H 1S -0.00203 0.03241 0.05268 0.02742 0.02005 98 2S -0.00093 0.01045 0.03255 0.01431 0.01226 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00003 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00002 -0.00001 106 3PY 0.00000 0.00002 0.00001 0.00007 0.00000 107 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 -0.00001 -0.00007 -0.00001 116 2PX 0.00000 -0.00004 -0.00002 -0.00012 -0.00003 117 2PY 0.00000 -0.00005 -0.00006 -0.00019 -0.00005 118 2PZ 0.00000 -0.00003 -0.00004 -0.00010 0.00000 119 3S 0.00000 -0.00008 0.00031 -0.00219 0.00005 120 3PX 0.00006 -0.00144 0.00004 -0.00229 -0.00074 121 3PY 0.00005 -0.00105 -0.00055 -0.00304 -0.00073 122 3PZ 0.00004 -0.00094 -0.00078 -0.00199 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 124 4YY 0.00000 -0.00001 -0.00001 0.00002 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 -0.00004 0.00000 -0.00002 135 3PX 0.00000 -0.00004 -0.00023 0.00000 -0.00007 136 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00008 0.00000 -0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 -0.00012 0.00053 -0.00003 0.00050 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 155 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 -0.00003 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 189 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.46909 82 3PX 0.00000 0.09514 83 3PY 0.00000 0.00000 0.06144 84 3PZ 0.00000 0.00000 0.00000 0.12025 85 4XX -0.00070 0.00000 0.00000 0.00000 0.00084 86 4YY -0.00293 0.00000 0.00000 0.00000 -0.00009 87 4ZZ -0.00502 0.00000 0.00000 0.00000 0.00012 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00008 0.00015 0.00003 0.00004 0.00000 92 2S 0.00227 0.00240 0.00023 0.00045 -0.00001 93 8 H 1S 0.00000 0.00000 0.00001 -0.00001 0.00000 94 2S -0.00023 0.00013 -0.00003 -0.00030 0.00000 95 9 H 1S -0.00366 -0.00048 -0.00301 -0.00025 0.00000 96 2S -0.00558 -0.00231 -0.00603 -0.00091 0.00013 97 10 H 1S 0.04330 0.02655 0.00868 0.01033 0.00151 98 2S 0.00428 0.02537 0.00614 0.00922 0.00205 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00004 0.00000 0.00000 101 2PX 0.00003 0.00000 0.00012 -0.00002 0.00000 102 2PY 0.00008 0.00002 0.00015 -0.00001 0.00000 103 2PZ 0.00002 -0.00001 0.00009 -0.00001 0.00000 104 3S 0.00008 -0.00003 0.00040 0.00001 0.00000 105 3PX 0.00046 -0.00004 0.00112 -0.00019 0.00000 106 3PY 0.00090 0.00020 0.00126 -0.00012 0.00000 107 3PZ 0.00032 -0.00015 0.00082 -0.00019 0.00000 108 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 12 O 1S 0.00002 -0.00004 0.00000 -0.00002 0.00000 115 2S -0.00078 0.00022 0.00067 0.00009 0.00000 116 2PX -0.00286 0.00012 0.00091 -0.00031 0.00000 117 2PY -0.00384 -0.00234 0.00179 -0.00161 0.00000 118 2PZ -0.00257 -0.00073 0.00112 -0.00001 0.00000 119 3S 0.00046 0.00298 -0.00174 0.00153 0.00000 120 3PX -0.01390 0.00121 0.00239 -0.00148 -0.00002 121 3PY -0.01398 -0.00554 0.00312 -0.00434 -0.00014 122 3PZ -0.01188 -0.00262 0.00281 -0.00031 0.00002 123 4XX 0.00014 -0.00001 -0.00012 0.00001 0.00000 124 4YY -0.00056 -0.00035 0.00040 -0.00019 0.00000 125 4ZZ -0.00001 0.00002 0.00001 -0.00001 0.00000 126 4XY -0.00012 -0.00001 0.00013 0.00003 0.00000 127 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ -0.00018 -0.00002 0.00016 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00001 -0.00002 0.00000 -0.00001 0.00000 131 2PX -0.00001 -0.00011 0.00000 -0.00005 0.00000 132 2PY 0.00002 0.00003 -0.00001 0.00000 0.00000 133 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 134 3S -0.00004 -0.00034 -0.00001 -0.00024 0.00000 135 3PX -0.00008 -0.00112 0.00001 -0.00043 0.00000 136 3PY 0.00025 0.00022 -0.00007 -0.00002 0.00000 137 3PZ 0.00003 0.00054 -0.00001 -0.00017 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S -0.00001 -0.00012 0.00000 -0.00010 0.00000 145 2S 0.00006 0.00255 -0.00008 0.00215 0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00001 0.00001 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00005 -0.00013 0.00004 0.00000 0.00000 154 3PX -0.00010 -0.00026 0.00000 0.00003 0.00000 155 3PY -0.00009 -0.00024 -0.00003 0.00001 0.00000 156 3PZ 0.00000 0.00001 0.00000 0.00006 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00003 -0.00004 -0.00005 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 171 3PX -0.00003 0.00000 0.00001 -0.00001 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00003 0.00000 0.00000 0.00000 184 2PX 0.00005 -0.00001 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 187 3S 0.00002 -0.00026 -0.00003 -0.00001 0.00000 188 3PX 0.00048 -0.00033 -0.00001 -0.00002 0.00000 189 3PY 0.00004 -0.00004 0.00002 0.00000 0.00000 190 3PZ 0.00002 -0.00001 0.00000 0.00022 0.00000 191 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00014 0.00005 -0.00003 -0.00002 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX -0.00001 0.00003 0.00000 -0.00001 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00079 87 4ZZ -0.00002 0.00070 88 4XY 0.00000 0.00000 0.00140 89 4XZ 0.00000 0.00000 0.00000 0.00059 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00002 0.00000 0.00007 0.00000 0.00003 96 2S -0.00010 0.00012 0.00028 0.00000 0.00011 97 10 H 1S -0.00068 -0.00037 0.00260 0.00144 0.00104 98 2S -0.00108 0.00017 0.00054 0.00021 0.00022 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 117 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 118 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 119 3S 0.00005 -0.00001 0.00000 0.00000 0.00000 120 3PX 0.00012 0.00003 0.00000 0.00000 0.00010 121 3PY 0.00041 0.00003 0.00007 -0.00003 0.00015 122 3PZ 0.00018 -0.00003 0.00009 0.00000 -0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00001 0.00000 0.00000 0.00000 0.00001 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00001 0.00001 0.00001 0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21432 92 2S 0.10152 0.13340 93 8 H 1S -0.00002 -0.00090 0.21492 94 2S -0.00093 -0.00429 0.10222 0.13458 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21449 96 2S 0.00000 0.00002 0.00000 -0.00016 0.10230 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00015 0.00000 0.00002 -0.00091 99 11 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 100 2S 0.00000 0.00000 0.00000 0.00014 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00051 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00046 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00015 0.00000 104 3S 0.00000 -0.00001 -0.00017 0.00016 -0.00020 105 3PX 0.00000 -0.00002 0.00004 0.00309 -0.00013 106 3PY 0.00000 -0.00002 -0.00025 -0.00230 -0.00022 107 3PZ 0.00000 0.00000 -0.00040 0.00082 -0.00015 108 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00007 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 111 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 115 2S 0.00000 0.00013 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00056 0.00000 0.00000 0.00000 117 2PY 0.00000 -0.00056 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00018 0.00000 0.00000 0.00000 119 3S -0.00016 0.00037 0.00000 -0.00001 0.00000 120 3PX -0.00001 0.00342 0.00000 -0.00003 0.00000 121 3PY -0.00025 -0.00276 0.00000 -0.00001 0.00000 122 3PZ -0.00030 0.00094 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 124 4YY 0.00000 -0.00009 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 126 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00005 0.00000 0.00007 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 132 2PY 0.00000 0.00005 0.00000 0.00006 0.00000 133 2PZ 0.00000 0.00008 0.00000 0.00019 0.00000 134 3S 0.00002 0.00052 0.00006 0.00100 0.00000 135 3PX -0.00001 -0.00009 -0.00001 -0.00002 0.00000 136 3PY 0.00004 0.00055 0.00006 0.00070 0.00000 137 3PZ 0.00003 0.00048 0.00012 0.00167 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 145 2S 0.00001 0.00011 0.00001 0.00016 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00005 0.00000 -0.00007 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00006 0.00000 149 2S 0.00000 0.00006 -0.00005 -0.00101 0.00000 150 2PX 0.00000 0.00003 -0.00003 -0.00020 0.00000 151 2PY 0.00000 0.00009 0.00000 -0.00002 0.00000 152 2PZ 0.00000 0.00007 -0.00018 -0.00363 0.00000 153 3S 0.00005 0.00072 -0.00186 -0.00750 0.00000 154 3PX 0.00009 0.00050 -0.00117 -0.00220 0.00000 155 3PY -0.00009 -0.00038 0.00002 0.00002 0.00000 156 3PZ 0.00002 0.00017 -0.00118 -0.00463 0.00000 157 4XX 0.00000 0.00000 0.00000 -0.00017 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 159 4ZZ 0.00000 0.00000 0.00002 0.00032 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 162 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 164 2S 0.00000 -0.00012 0.00000 0.00080 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 166 2S 0.00000 0.00000 0.00000 -0.00036 0.00000 167 2PX 0.00000 0.00006 -0.00002 -0.00103 0.00000 168 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00002 -0.00001 0.00006 0.00000 170 3S 0.00004 0.00013 -0.00023 -0.00118 0.00000 171 3PX -0.00001 0.00044 -0.00078 -0.00240 0.00000 172 3PY -0.00005 -0.00027 -0.00005 -0.00032 0.00000 173 3PZ -0.00007 0.00006 -0.00034 -0.00027 0.00000 174 4XX 0.00000 0.00001 0.00000 -0.00003 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 177 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00009 0.00000 181 2S 0.00000 -0.00002 0.00005 0.00118 0.00000 182 20 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00034 0.00000 0.00003 0.00000 184 2PX -0.00001 0.00002 0.00000 0.00004 0.00000 185 2PY 0.00000 -0.00002 0.00000 0.00004 0.00000 186 2PZ -0.00006 -0.00170 0.00000 0.00010 0.00000 187 3S -0.00071 -0.00322 0.00002 0.00044 0.00000 188 3PX -0.00063 -0.00119 0.00007 0.00054 0.00000 189 3PY 0.00001 0.00002 -0.00005 -0.00030 0.00000 190 3PZ -0.00087 -0.00293 0.00006 0.00065 0.00000 191 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 198 2S 0.00002 0.00051 0.00000 -0.00006 0.00000 199 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00031 0.00000 0.00000 0.00000 201 2PX -0.00002 -0.00052 0.00000 0.00001 0.00000 202 2PY 0.00000 0.00001 0.00000 -0.00002 0.00000 203 2PZ -0.00001 0.00022 0.00000 0.00000 0.00000 204 3S -0.00007 -0.00055 0.00002 -0.00003 0.00000 205 3PX -0.00039 -0.00025 -0.00002 0.00005 0.00000 206 3PY -0.00007 -0.00026 0.00000 -0.00016 0.00000 207 3PZ -0.00024 0.00058 -0.00005 -0.00009 0.00000 208 4XX 0.00000 -0.00002 0.00000 0.00001 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 211 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 215 2S 0.00003 0.00084 0.00000 -0.00001 0.00000 96 97 98 99 100 96 2S 0.13818 97 10 H 1S -0.00091 0.21465 98 2S -0.00510 0.10192 0.13766 99 11 O 1S -0.00001 0.00000 0.00000 2.07891 100 2S 0.00014 0.00000 0.00000 -0.04268 0.50314 101 2PX 0.00066 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00059 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00013 0.00000 0.00000 0.00000 0.00000 104 3S 0.00021 0.00000 0.00000 -0.04137 0.45948 105 3PX 0.00388 0.00000 -0.00002 0.00000 0.00000 106 3PY -0.00270 0.00000 -0.00003 0.00000 0.00000 107 3PZ 0.00096 0.00000 -0.00001 0.00000 0.00000 108 4XX 0.00006 0.00000 0.00000 -0.00039 -0.00599 109 4YY -0.00011 0.00000 0.00000 -0.00035 -0.00609 110 4ZZ 0.00003 0.00000 0.00000 -0.00044 -0.00451 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 115 2S 0.00000 0.00000 0.00017 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00066 0.00000 0.00000 117 2PY 0.00000 0.00000 -0.00064 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00017 0.00000 0.00000 119 3S 0.00000 -0.00019 0.00048 0.00000 0.00000 120 3PX -0.00002 -0.00012 0.00375 0.00000 0.00000 121 3PY -0.00003 -0.00023 -0.00284 0.00000 0.00000 122 3PZ -0.00001 -0.00016 0.00122 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00006 0.00000 0.00000 124 4YY 0.00000 0.00000 -0.00012 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00001 0.00000 0.00000 135 3PX 0.00001 0.00000 0.00001 0.00000 0.00000 136 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00004 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 154 3PX -0.00007 0.00000 0.00001 0.00000 0.00011 155 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 156 3PZ 0.00002 0.00000 0.00000 0.00000 0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00001 0.00000 0.00000 -0.00001 0.00014 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00001 0.00000 -0.00006 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PX 0.75930 102 2PY 0.00000 0.60611 103 2PZ 0.00000 0.00000 0.62226 104 3S 0.00000 0.00000 0.00000 0.78111 105 3PX 0.26251 0.00000 0.00000 0.00000 0.36327 106 3PY 0.00000 0.16224 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.20762 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00832 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.01756 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00597 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00001 0.00009 135 3PX 0.00000 0.00001 0.00000 -0.00006 -0.00005 136 3PY 0.00001 0.00000 0.00000 -0.00001 0.00015 137 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00001 0.00001 -0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 -0.00001 -0.00007 150 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00025 151 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00007 152 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00004 153 3S -0.00026 0.00008 -0.00004 -0.00048 -0.00210 154 3PX 0.00010 -0.00003 -0.00003 0.00049 0.00048 155 3PY -0.00030 0.00000 0.00002 -0.00045 -0.00189 156 3PZ 0.00003 -0.00002 0.00004 0.00019 0.00023 157 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00005 164 2S 0.00092 -0.00005 0.00000 0.00096 0.00570 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00002 0.00003 171 3PX 0.00000 0.00000 0.00000 0.00006 0.00009 172 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PY 0.17476 107 3PZ 0.00000 0.27736 108 4XX 0.00000 0.00000 0.00052 109 4YY 0.00000 0.00000 -0.00003 0.00329 110 4ZZ 0.00000 0.00000 0.00013 -0.00005 0.00041 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00007 0.00003 0.00000 0.00000 0.00000 135 3PX 0.00006 -0.00003 0.00000 0.00000 0.00000 136 3PY -0.00004 -0.00004 0.00000 0.00000 0.00000 137 3PZ -0.00004 -0.00002 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 150 2PX 0.00000 -0.00011 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 152 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 153 3S 0.00056 -0.00031 0.00000 0.00002 0.00000 154 3PX -0.00017 -0.00033 0.00002 -0.00001 0.00000 155 3PY -0.00003 0.00013 0.00001 0.00000 0.00000 156 3PZ -0.00009 0.00043 0.00000 -0.00001 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 164 2S -0.00025 0.00001 0.00002 -0.00003 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 189 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00184 112 4XZ 0.00000 0.00006 113 4YZ 0.00000 0.00000 0.00201 114 12 O 1S 0.00000 0.00000 0.00000 2.07877 115 2S 0.00000 0.00000 0.00000 -0.04264 0.50279 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 -0.04113 0.45807 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00039 -0.00593 124 4YY 0.00000 0.00000 0.00000 -0.00035 -0.00604 125 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00458 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00003 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 155 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00002 0.00001 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 189 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00004 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2PX 0.75293 117 2PY 0.00000 0.60116 118 2PZ 0.00000 0.00000 0.63297 119 3S 0.00000 0.00000 0.00000 0.76919 120 3PX 0.26055 0.00000 0.00000 0.00000 0.36075 121 3PY 0.00000 0.16388 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.21359 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00825 0.00000 124 4YY 0.00000 0.00000 0.00000 -0.01673 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00598 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00001 0.00004 135 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00002 136 3PY 0.00000 0.00000 0.00000 -0.00001 0.00008 137 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 184 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00012 185 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 187 3S -0.00007 0.00003 -0.00002 -0.00022 -0.00075 188 3PX -0.00011 0.00002 -0.00008 -0.00002 -0.00091 189 3PY -0.00010 0.00000 0.00000 -0.00011 -0.00076 190 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00003 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 198 2S 0.00030 -0.00002 0.00005 0.00035 0.00240 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00001 -0.00001 205 3PX 0.00000 0.00000 0.00000 0.00003 0.00003 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3PY 0.17976 122 3PZ 0.00000 0.28888 123 4XX 0.00000 0.00000 0.00056 124 4YY 0.00000 0.00000 -0.00005 0.00324 125 4ZZ 0.00000 0.00000 0.00013 -0.00006 0.00043 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00004 0.00003 0.00000 0.00000 0.00000 135 3PX 0.00003 -0.00001 0.00000 0.00000 0.00000 136 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 137 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX -0.00002 0.00001 0.00000 0.00000 0.00000 155 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 184 2PX 0.00001 -0.00007 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 3S 0.00026 -0.00025 0.00000 0.00001 0.00000 188 3PX 0.00009 -0.00077 0.00001 0.00000 0.00000 189 3PY -0.00002 -0.00003 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00013 0.00041 0.00001 -0.00001 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4XY 0.00179 127 4XZ 0.00000 0.00008 128 4YZ 0.00000 0.00000 0.00193 129 13 C 1S 0.00000 0.00000 0.00000 2.05214 130 2S 0.00000 0.00000 0.00000 -0.01208 0.30991 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.03524 0.23990 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00146 0.00055 139 4YY 0.00000 0.00000 0.00000 -0.00110 -0.00589 140 4ZZ 0.00000 0.00000 0.00000 -0.00137 -0.00104 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 -0.00180 0.02859 145 2S 0.00000 0.00000 0.00000 -0.00059 0.00907 146 15 H 1S 0.00000 0.00000 0.00000 -0.00168 0.02754 147 2S 0.00000 0.00000 0.00000 -0.00045 0.00782 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 149 2S 0.00000 0.00000 0.00000 -0.00015 0.00437 150 2PX 0.00000 0.00000 0.00000 -0.00003 0.00068 151 2PY 0.00000 0.00000 0.00000 -0.00054 0.01072 152 2PZ 0.00000 0.00000 0.00000 -0.00062 0.01246 153 3S 0.00000 0.00000 0.00000 -0.00001 0.00426 154 3PX 0.00000 0.00000 0.00000 -0.00001 0.00041 155 3PY 0.00000 0.00000 0.00000 -0.00078 0.00817 156 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00784 157 4XX 0.00000 0.00000 0.00000 0.00000 -0.00032 158 4YY 0.00000 0.00000 0.00000 -0.00002 0.00042 159 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00064 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00006 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 162 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00152 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 164 2S 0.00000 0.00000 0.00000 0.00008 -0.00136 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 167 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 168 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 169 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00041 170 3S 0.00000 0.00000 0.00000 0.00012 -0.00202 171 3PX 0.00000 0.00000 0.00000 0.00002 0.00049 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00015 173 3PZ 0.00000 0.00000 0.00000 0.00022 -0.00403 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00011 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 183 2S 0.00000 0.00000 0.00000 -0.00019 0.00518 184 2PX 0.00000 0.00000 0.00000 -0.00008 0.00160 185 2PY 0.00000 0.00000 0.00000 -0.00082 0.01566 186 2PZ 0.00000 0.00000 0.00000 -0.00042 0.00819 187 3S -0.00001 0.00000 0.00000 0.00007 0.00412 188 3PX -0.00001 0.00000 0.00000 0.00000 0.00045 189 3PY 0.00000 0.00000 0.00000 -0.00084 0.01056 190 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00460 191 4XX 0.00000 0.00000 0.00000 0.00000 -0.00035 192 4YY 0.00000 0.00000 0.00000 -0.00005 0.00101 193 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00011 194 4XY 0.00000 0.00000 0.00000 -0.00001 0.00022 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 196 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00133 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 198 2S 0.00001 0.00000 0.00000 0.00008 -0.00136 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 201 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 202 2PY 0.00000 0.00000 0.00000 0.00000 -0.00006 203 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 204 3S 0.00000 0.00000 0.00000 0.00011 -0.00220 205 3PX 0.00000 0.00000 0.00000 0.00003 0.00020 206 3PY 0.00000 0.00000 0.00000 0.00001 -0.00015 207 3PZ 0.00000 0.00000 0.00000 0.00019 -0.00364 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00011 131 132 133 134 135 131 2PX 0.41480 132 2PY 0.00000 0.37427 133 2PZ 0.00000 0.00000 0.39807 134 3S 0.00000 0.00000 0.00000 0.32267 135 3PX 0.10981 0.00000 0.00000 0.00000 0.09307 136 3PY 0.00000 0.10113 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.09532 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00159 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00494 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00059 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.08301 0.00000 0.01568 0.03941 0.05273 145 2S 0.04899 0.00000 0.00953 0.01374 0.04576 146 15 H 1S 0.04476 0.00137 0.05004 0.03597 0.02969 147 2S 0.02630 0.00083 0.03184 0.00759 0.02694 148 16 C 1S -0.00002 -0.00058 -0.00063 0.00039 0.00000 149 2S 0.00030 0.01268 0.01266 0.00078 0.00009 150 2PX 0.00071 0.00150 0.00160 0.00048 0.00215 151 2PY 0.00072 0.01266 0.02261 0.01488 0.00027 152 2PZ 0.00110 0.03014 0.01422 0.01609 0.00061 153 3S 0.00038 0.00886 0.01796 -0.01408 -0.00028 154 3PX 0.00114 0.00094 0.00078 0.00002 0.00180 155 3PY 0.00028 0.00036 0.01156 0.00867 -0.00006 156 3PZ 0.00059 0.01860 0.00119 0.00888 0.00045 157 4XX 0.00002 -0.00023 -0.00051 -0.00083 -0.00005 158 4YY 0.00006 -0.00076 0.00135 0.00015 0.00003 159 4ZZ 0.00010 0.00124 -0.00071 0.00144 0.00008 160 4XY 0.00029 0.00003 0.00011 0.00005 0.00025 161 4XZ 0.00055 0.00003 0.00004 0.00003 0.00038 162 4YZ 0.00011 0.00091 0.00110 0.00103 0.00003 163 17 H 1S 0.00000 -0.00035 -0.00005 -0.00238 -0.00001 164 2S -0.00001 -0.00576 -0.00057 -0.00737 -0.00003 165 18 C 1S 0.00000 0.00000 0.00000 0.00016 0.00008 166 2S -0.00019 -0.00002 -0.00029 -0.00264 -0.00099 167 2PX -0.00002 -0.00014 -0.00043 -0.00189 -0.00012 168 2PY 0.00000 -0.00002 -0.00006 -0.00118 0.00015 169 2PZ -0.00040 0.00005 -0.00019 -0.00250 0.00000 170 3S -0.00224 0.00112 -0.00369 -0.00638 -0.00356 171 3PX -0.00002 -0.00008 -0.00199 -0.00139 -0.00006 172 3PY 0.00039 -0.00136 0.00048 -0.00120 0.00056 173 3PZ -0.00264 0.00083 -0.00122 -0.00493 -0.00113 174 4XX 0.00000 0.00000 0.00003 0.00008 -0.00003 175 4YY -0.00001 0.00000 -0.00001 -0.00012 -0.00006 176 4ZZ 0.00004 0.00002 0.00006 0.00034 0.00020 177 4XY 0.00000 0.00000 0.00002 0.00003 0.00000 178 4XZ 0.00002 0.00002 0.00010 0.00013 0.00002 179 4YZ 0.00000 0.00000 0.00001 0.00002 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00011 -0.00001 181 2S 0.00009 0.00010 0.00025 0.00163 0.00020 182 20 C 1S -0.00006 -0.00092 -0.00044 0.00043 0.00001 183 2S 0.00099 0.01908 0.00857 0.00105 0.00032 184 2PX 0.00040 0.00441 0.00246 0.00113 0.00204 185 2PY 0.00278 0.02936 0.01910 0.02073 0.00154 186 2PZ 0.00208 0.02642 0.00228 0.00968 0.00146 187 3S 0.00148 0.01518 0.01154 -0.01578 0.00011 188 3PX 0.00061 0.00249 0.00085 -0.00050 0.00218 189 3PY 0.00107 0.00450 0.00928 0.01043 0.00049 190 3PZ 0.00078 0.01618 -0.00153 0.00516 0.00092 191 4XX 0.00003 -0.00039 -0.00041 -0.00061 -0.00012 192 4YY 0.00024 -0.00084 0.00177 0.00100 0.00014 193 4ZZ 0.00007 0.00031 -0.00040 0.00031 0.00007 194 4XY 0.00034 0.00019 0.00025 0.00016 0.00031 195 4XZ 0.00031 0.00009 0.00001 0.00003 0.00023 196 4YZ 0.00026 0.00158 0.00010 0.00090 0.00007 197 21 H 1S 0.00000 -0.00038 -0.00001 -0.00250 -0.00005 198 2S -0.00003 -0.00663 -0.00012 -0.00772 -0.00008 199 22 C 1S 0.00000 0.00000 0.00000 0.00015 0.00010 200 2S -0.00020 -0.00005 -0.00026 -0.00265 -0.00122 201 2PX -0.00005 -0.00024 -0.00035 -0.00221 -0.00033 202 2PY -0.00002 0.00001 -0.00011 -0.00182 0.00030 203 2PZ -0.00039 0.00001 -0.00017 -0.00151 -0.00017 204 3S -0.00234 0.00143 -0.00411 -0.00682 -0.00389 205 3PX -0.00004 -0.00004 -0.00192 -0.00228 -0.00018 206 3PY 0.00049 -0.00084 0.00001 -0.00211 0.00100 207 3PZ -0.00293 0.00055 -0.00122 -0.00314 -0.00154 208 4XX 0.00000 0.00001 0.00003 0.00010 -0.00004 209 4YY -0.00001 0.00000 -0.00001 -0.00010 -0.00006 210 4ZZ 0.00004 0.00002 0.00003 0.00028 0.00022 211 4XY 0.00001 0.00001 0.00003 0.00005 0.00001 212 4XZ 0.00002 0.00003 0.00007 0.00010 0.00003 213 4YZ 0.00001 0.00000 0.00002 0.00005 0.00003 214 23 H 1S 0.00000 0.00000 0.00000 0.00011 0.00000 215 2S 0.00011 0.00016 0.00019 0.00158 0.00036 136 137 138 139 140 136 3PY 0.09046 137 3PZ 0.00000 0.08734 138 4XX 0.00000 0.00000 0.00137 139 4YY 0.00000 0.00000 -0.00023 0.00135 140 4ZZ 0.00000 0.00000 -0.00001 -0.00003 0.00063 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00808 0.00495 -0.00101 -0.00075 145 2S 0.00001 0.00513 0.00451 -0.00213 -0.00139 146 15 H 1S 0.00077 0.03181 0.00100 -0.00090 0.00127 147 2S 0.00066 0.02844 0.00111 -0.00196 0.00170 148 16 C 1S -0.00047 -0.00053 0.00000 -0.00002 -0.00002 149 2S 0.00869 0.00834 -0.00025 0.00054 0.00039 150 2PX 0.00126 0.00063 0.00002 0.00007 0.00002 151 2PY 0.00058 0.01245 -0.00028 -0.00066 0.00109 152 2PZ 0.02152 0.00162 -0.00042 0.00094 -0.00035 153 3S 0.00032 0.00664 -0.00140 0.00166 0.00059 154 3PX 0.00096 -0.00002 -0.00004 0.00005 0.00002 155 3PY -0.00303 0.00534 -0.00062 -0.00051 0.00086 156 3PZ 0.01674 -0.00378 -0.00070 0.00092 -0.00038 157 4XX -0.00063 -0.00024 0.00002 -0.00003 0.00000 158 4YY -0.00071 0.00058 -0.00003 0.00006 -0.00006 159 4ZZ 0.00131 -0.00073 0.00001 -0.00010 0.00001 160 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 162 4YZ 0.00004 0.00008 -0.00002 -0.00003 0.00000 163 17 H 1S -0.00318 -0.00088 0.00000 0.00005 -0.00001 164 2S -0.00960 -0.00248 -0.00004 0.00052 -0.00018 165 18 C 1S 0.00001 0.00021 0.00000 0.00000 0.00000 166 2S -0.00031 -0.00269 0.00002 0.00000 0.00000 167 2PX -0.00102 -0.00585 0.00001 -0.00001 0.00006 168 2PY -0.00041 -0.00136 0.00000 0.00000 -0.00001 169 2PZ -0.00040 0.00233 0.00006 -0.00001 -0.00001 170 3S 0.00240 -0.00664 0.00032 -0.00014 -0.00002 171 3PX -0.00032 -0.00939 0.00004 -0.00007 0.00020 172 3PY -0.00382 -0.00080 -0.00006 0.00002 0.00000 173 3PZ 0.00061 0.00383 0.00048 -0.00025 -0.00008 174 4XX -0.00003 0.00013 0.00000 0.00000 0.00000 175 4YY -0.00001 -0.00019 0.00000 0.00000 0.00000 176 4ZZ 0.00009 0.00039 0.00000 0.00000 0.00000 177 4XY -0.00007 0.00001 0.00000 0.00000 0.00000 178 4XZ 0.00005 0.00018 0.00000 0.00000 0.00000 179 4YZ -0.00003 0.00006 0.00000 0.00000 0.00000 180 19 H 1S 0.00007 0.00017 0.00000 0.00000 0.00000 181 2S 0.00090 0.00183 -0.00001 0.00000 0.00000 182 20 C 1S -0.00072 -0.00034 0.00000 -0.00006 0.00000 183 2S 0.01262 0.00549 -0.00030 0.00126 -0.00011 184 2PX 0.00309 0.00106 0.00003 0.00030 -0.00003 185 2PY 0.00698 0.01001 -0.00042 -0.00044 0.00019 186 2PZ 0.01809 -0.00209 -0.00026 0.00132 -0.00024 187 3S 0.00316 0.00513 -0.00146 0.00250 -0.00015 188 3PX 0.00208 0.00044 -0.00013 0.00017 0.00002 189 3PY -0.00140 0.00359 -0.00076 -0.00009 0.00022 190 3PZ 0.01460 -0.00311 -0.00026 0.00101 -0.00050 191 4XX -0.00053 -0.00002 0.00002 -0.00005 0.00000 192 4YY -0.00067 0.00082 -0.00005 0.00007 -0.00001 193 4ZZ 0.00057 -0.00079 0.00001 -0.00007 0.00001 194 4XY 0.00003 0.00006 0.00000 0.00000 -0.00001 195 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 196 4YZ 0.00019 -0.00006 -0.00001 -0.00004 0.00000 197 21 H 1S -0.00399 -0.00039 0.00000 0.00005 0.00000 198 2S -0.01271 -0.00111 -0.00003 0.00036 -0.00006 199 22 C 1S 0.00003 0.00019 0.00000 0.00000 0.00000 200 2S -0.00073 -0.00253 0.00002 0.00000 0.00000 201 2PX -0.00199 -0.00508 0.00001 -0.00001 0.00004 202 2PY -0.00010 -0.00139 0.00000 0.00000 -0.00001 203 2PZ -0.00045 0.00204 0.00006 -0.00002 -0.00001 204 3S 0.00331 -0.00663 0.00033 -0.00011 -0.00009 205 3PX -0.00085 -0.00796 0.00002 -0.00006 0.00019 206 3PY -0.00281 -0.00055 -0.00004 0.00004 -0.00007 207 3PZ 0.00089 0.00266 0.00053 -0.00025 -0.00011 208 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 209 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 210 4ZZ 0.00012 0.00018 0.00000 0.00000 0.00000 211 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00006 0.00012 0.00000 0.00000 0.00000 213 4YZ -0.00002 0.00008 0.00000 0.00000 0.00000 214 23 H 1S 0.00011 0.00013 0.00000 0.00000 0.00000 215 2S 0.00134 0.00141 -0.00001 0.00000 0.00000 141 142 143 144 145 141 4XY 0.00057 142 4XZ 0.00000 0.00178 143 4YZ 0.00000 0.00000 0.00113 144 14 H 1S 0.00000 0.00237 0.00000 0.21423 145 2S 0.00000 0.00054 0.00000 0.10451 0.14568 146 15 H 1S 0.00011 0.00420 0.00011 -0.00047 -0.00671 147 2S 0.00003 0.00094 0.00003 -0.00630 -0.01592 148 16 C 1S 0.00000 0.00000 -0.00008 0.00000 0.00012 149 2S 0.00006 0.00008 0.00161 -0.00009 -0.00180 150 2PX 0.00054 0.00048 0.00016 -0.00011 -0.00230 151 2PY 0.00005 0.00012 0.00112 -0.00008 -0.00125 152 2PZ 0.00017 0.00003 0.00080 -0.00022 -0.00288 153 3S 0.00002 0.00003 0.00087 -0.00220 -0.01009 154 3PX 0.00050 0.00021 0.00007 -0.00056 -0.00348 155 3PY 0.00000 0.00002 0.00003 -0.00081 -0.00340 156 3PZ 0.00006 0.00000 0.00005 -0.00185 -0.00441 157 4XX 0.00000 0.00000 -0.00001 0.00001 0.00040 158 4YY -0.00001 0.00001 -0.00007 -0.00001 -0.00021 159 4ZZ 0.00000 -0.00002 0.00002 0.00001 -0.00005 160 4XY 0.00001 0.00001 0.00000 0.00001 0.00001 161 4XZ -0.00002 -0.00005 0.00001 0.00004 0.00016 162 4YZ 0.00000 0.00000 0.00005 0.00000 -0.00005 163 17 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 164 2S 0.00000 0.00000 -0.00013 -0.00010 -0.00070 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00001 0.00003 0.00000 0.00000 0.00017 167 2PX 0.00001 0.00005 0.00001 0.00000 0.00010 168 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 169 2PZ 0.00003 0.00012 0.00001 0.00000 0.00042 170 3S 0.00001 0.00013 0.00006 0.00012 0.00181 171 3PX -0.00001 0.00005 0.00003 0.00008 0.00022 172 3PY 0.00002 -0.00004 -0.00006 -0.00003 -0.00026 173 3PZ 0.00005 0.00022 0.00001 0.00017 0.00273 174 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 -0.00001 0.00000 0.00000 -0.00011 182 20 C 1S -0.00001 -0.00001 -0.00007 0.00000 0.00014 183 2S 0.00023 0.00012 0.00132 -0.00010 -0.00211 184 2PX 0.00056 0.00022 0.00028 -0.00014 -0.00277 185 2PY 0.00029 0.00025 0.00177 -0.00012 -0.00163 186 2PZ 0.00031 0.00000 0.00006 -0.00017 -0.00195 187 3S 0.00011 0.00001 0.00066 -0.00268 -0.01158 188 3PX 0.00057 0.00012 0.00012 -0.00093 -0.00406 189 3PY 0.00003 0.00003 0.00012 -0.00113 -0.00414 190 3PZ 0.00011 -0.00001 0.00000 -0.00085 -0.00129 191 4XX 0.00000 0.00000 -0.00001 0.00002 0.00050 192 4YY -0.00001 0.00000 -0.00011 -0.00001 -0.00031 193 4ZZ -0.00002 -0.00001 0.00001 0.00001 0.00000 194 4XY 0.00001 -0.00001 0.00000 0.00002 0.00002 195 4XZ -0.00002 -0.00002 0.00000 0.00003 0.00014 196 4YZ 0.00001 -0.00001 0.00005 0.00000 -0.00004 197 21 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00018 198 2S -0.00001 0.00000 -0.00010 -0.00016 -0.00099 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00001 0.00003 0.00000 0.00000 0.00017 201 2PX 0.00001 0.00003 0.00003 0.00000 0.00007 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 203 2PZ 0.00004 0.00010 0.00000 0.00000 0.00042 204 3S 0.00001 0.00011 0.00008 0.00013 0.00193 205 3PX -0.00001 0.00003 0.00007 0.00007 0.00007 206 3PY 0.00000 -0.00002 -0.00003 -0.00003 -0.00015 207 3PZ 0.00008 0.00019 0.00000 0.00020 0.00293 208 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00001 0.00000 0.00000 0.00000 -0.00010 146 147 148 149 150 146 15 H 1S 0.21120 147 2S 0.10462 0.14449 148 16 C 1S 0.00000 0.00018 2.05449 149 2S -0.00015 -0.00299 -0.01263 0.31938 150 2PX 0.00001 -0.00014 0.00000 0.00000 0.36582 151 2PY -0.00008 -0.00125 0.00000 0.00000 0.00000 152 2PZ -0.00021 -0.00413 0.00000 0.00000 0.00000 153 3S -0.00283 -0.01118 -0.03965 0.25808 0.00000 154 3PX 0.00026 0.00068 0.00000 0.00000 0.10036 155 3PY -0.00072 -0.00224 0.00000 0.00000 0.00000 156 3PZ -0.00148 -0.00623 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00018 -0.00105 -0.00602 0.00000 158 4YY -0.00001 -0.00029 -0.00144 0.00148 0.00000 159 4ZZ 0.00008 0.00049 -0.00105 -0.00567 0.00000 160 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 161 4XZ 0.00002 0.00012 0.00000 0.00000 0.00000 162 4YZ 0.00001 -0.00005 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 -0.00022 -0.00199 0.03126 0.00046 164 2S -0.00019 -0.00115 -0.00121 0.01157 -0.00002 165 18 C 1S 0.00000 0.00001 0.00000 -0.00024 -0.00118 166 2S 0.00000 -0.00015 -0.00027 0.00635 0.02223 167 2PX 0.00000 -0.00019 -0.00117 0.02049 0.02648 168 2PY 0.00000 -0.00001 -0.00020 0.00415 0.01256 169 2PZ -0.00003 0.00021 -0.00029 0.00549 0.02446 170 3S -0.00003 -0.00002 0.00077 0.00177 0.01482 171 3PX 0.00009 -0.00088 -0.00047 0.01147 0.00234 172 3PY 0.00004 -0.00011 -0.00018 0.00138 0.00898 173 3PZ -0.00081 0.00225 0.00030 0.00069 0.01025 174 4XX 0.00000 0.00000 -0.00006 0.00132 -0.00029 175 4YY 0.00000 -0.00001 0.00001 -0.00039 -0.00065 176 4ZZ 0.00000 -0.00002 0.00000 -0.00002 -0.00007 177 4XY 0.00000 0.00000 -0.00004 0.00058 0.00059 178 4XZ 0.00000 -0.00003 -0.00006 0.00085 0.00095 179 4YZ 0.00000 0.00000 -0.00002 0.00023 0.00053 180 19 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00031 181 2S 0.00000 -0.00012 0.00016 -0.00221 -0.00575 182 20 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 183 2S -0.00017 -0.00302 0.00000 -0.00021 0.00000 184 2PX 0.00002 -0.00017 0.00000 -0.00001 -0.00023 185 2PY -0.00019 -0.00264 0.00000 -0.00057 -0.00001 186 2PZ -0.00014 -0.00350 0.00000 -0.00004 0.00000 187 3S -0.00212 -0.00697 0.00020 -0.00254 -0.00021 188 3PX 0.00006 -0.00085 0.00000 -0.00011 -0.00339 189 3PY -0.00144 -0.00500 0.00031 -0.00261 -0.00030 190 3PZ -0.00199 -0.00826 0.00003 -0.00026 0.00002 191 4XX 0.00000 0.00012 0.00000 0.00000 0.00000 192 4YY -0.00001 -0.00029 0.00000 0.00010 0.00000 193 4ZZ 0.00006 0.00050 0.00000 0.00000 0.00000 194 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 195 4XZ 0.00001 0.00007 0.00000 0.00000 0.00000 196 4YZ 0.00004 0.00004 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 198 2S -0.00006 -0.00084 0.00000 0.00018 0.00000 199 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00020 0.00000 -0.00018 -0.00026 201 2PX 0.00000 -0.00012 0.00000 -0.00016 0.00001 202 2PY 0.00000 0.00000 0.00000 -0.00039 -0.00053 203 2PZ -0.00003 -0.00016 0.00000 -0.00004 -0.00007 204 3S -0.00004 0.00079 0.00004 -0.00227 0.00129 205 3PX 0.00015 -0.00027 -0.00004 -0.00060 0.00089 206 3PY 0.00001 0.00025 0.00007 -0.00244 0.00013 207 3PZ -0.00098 0.00073 0.00000 -0.00017 0.00025 208 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00003 0.00007 210 4ZZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 211 4XY 0.00000 -0.00001 0.00000 0.00005 0.00006 212 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00001 0.00000 0.00001 0.00005 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00006 0.00000 0.00014 0.00032 151 152 153 154 155 151 2PY 0.42440 152 2PZ 0.00000 0.35971 153 3S 0.00000 0.00000 0.37087 154 3PX 0.00000 0.00000 0.00000 0.10143 155 3PY 0.08874 0.00000 0.00000 0.00000 0.06666 156 3PZ 0.00000 0.09054 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00599 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00319 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00451 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.09380 0.00512 0.04721 0.00006 0.04641 164 2S 0.05506 0.00317 0.02125 -0.00032 0.03813 165 18 C 1S -0.00017 -0.00039 -0.00039 -0.00116 -0.00042 166 2S 0.00286 0.00729 0.00848 0.01600 0.00418 167 2PX 0.00812 0.02275 0.03145 0.00413 0.00646 168 2PY -0.00090 0.00353 0.00098 0.00742 0.00171 169 2PZ 0.00177 0.00001 0.00201 0.01523 0.00009 170 3S 0.00591 0.00577 -0.01355 0.00229 0.00514 171 3PX 0.00396 0.00960 0.02387 0.00025 0.00409 172 3PY 0.00289 0.00279 -0.00192 0.00783 0.00531 173 3PZ 0.00082 0.00109 -0.00900 0.00985 -0.00083 174 4XX 0.00071 0.00119 0.00208 -0.00032 0.00035 175 4YY 0.00000 -0.00025 -0.00086 -0.00080 -0.00029 176 4ZZ 0.00008 -0.00016 -0.00037 0.00027 -0.00008 177 4XY 0.00018 0.00047 0.00037 0.00007 0.00016 178 4XZ 0.00052 -0.00007 0.00030 0.00007 0.00008 179 4YZ 0.00007 0.00000 0.00021 0.00016 -0.00001 180 19 H 1S 0.00000 -0.00015 -0.00313 -0.00316 0.00007 181 2S -0.00006 -0.00283 -0.01216 -0.01239 0.00013 182 20 C 1S 0.00000 0.00000 0.00021 0.00000 0.00036 183 2S -0.00060 0.00002 -0.00222 -0.00001 -0.00284 184 2PX -0.00001 0.00001 0.00012 -0.00365 0.00026 185 2PY -0.00118 -0.00004 -0.00398 0.00010 -0.00132 186 2PZ -0.00001 -0.00017 -0.00067 0.00004 0.00003 187 3S -0.00525 0.00048 -0.00641 -0.00033 -0.00648 188 3PX -0.00028 0.00003 -0.00003 -0.01259 0.00012 189 3PY -0.00192 -0.00001 -0.00275 -0.00039 0.00127 190 3PZ 0.00042 -0.00183 -0.00152 0.00008 0.00051 191 4XX -0.00001 0.00000 -0.00026 0.00000 -0.00035 192 4YY 0.00042 0.00003 0.00081 -0.00001 0.00109 193 4ZZ -0.00003 0.00000 -0.00007 0.00001 -0.00017 194 4XY 0.00000 0.00000 0.00001 -0.00007 0.00001 195 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 196 4YZ 0.00002 0.00000 0.00002 0.00000 0.00004 197 21 H 1S 0.00000 0.00000 0.00013 0.00000 0.00012 198 2S 0.00052 0.00003 0.00199 0.00001 0.00215 199 22 C 1S 0.00000 0.00000 0.00007 0.00011 0.00008 200 2S -0.00040 -0.00002 -0.00206 -0.00243 -0.00188 201 2PX -0.00028 0.00000 -0.00150 -0.00045 0.00051 202 2PY -0.00044 -0.00015 -0.00087 -0.00294 0.00122 203 2PZ -0.00007 -0.00002 -0.00166 -0.00079 -0.00146 204 3S -0.00749 0.00062 -0.00630 0.00388 -0.01214 205 3PX -0.00185 0.00020 -0.00011 -0.00019 0.00067 206 3PY -0.00399 -0.00005 -0.00141 0.00102 -0.00152 207 3PZ -0.00009 -0.00098 -0.00357 -0.00002 -0.00225 208 4XX 0.00000 0.00000 -0.00007 0.00016 0.00002 209 4YY 0.00007 0.00001 0.00028 0.00022 0.00029 210 4ZZ 0.00000 0.00000 0.00005 -0.00015 -0.00007 211 4XY 0.00010 0.00004 0.00030 0.00006 0.00020 212 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 213 4YZ 0.00002 0.00000 0.00001 0.00015 0.00001 214 23 H 1S 0.00000 0.00000 0.00011 0.00021 0.00003 215 2S 0.00019 0.00006 0.00159 0.00249 0.00070 156 157 158 159 160 156 3PZ 0.07660 157 4XX 0.00000 0.00162 158 4YY 0.00000 -0.00032 0.00184 159 4ZZ 0.00000 0.00004 -0.00016 0.00114 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00059 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00327 -0.00113 0.00651 -0.00105 0.00003 164 2S 0.00306 -0.00263 0.00567 -0.00196 0.00001 165 18 C 1S -0.00037 -0.00007 0.00001 0.00000 -0.00004 166 2S 0.00399 0.00150 -0.00042 -0.00023 0.00060 167 2PX 0.01074 -0.00055 -0.00042 -0.00024 0.00073 168 2PY 0.00211 0.00074 0.00000 -0.00004 0.00023 169 2PZ -0.00009 0.00177 -0.00031 -0.00018 0.00052 170 3S 0.00220 0.00262 -0.00221 0.00041 0.00019 171 3PX 0.00652 -0.00097 -0.00043 0.00069 0.00004 172 3PY 0.00195 0.00071 -0.00018 -0.00033 0.00009 173 3PZ 0.00184 0.00183 -0.00071 -0.00056 0.00006 174 4XX 0.00093 0.00001 -0.00006 0.00001 -0.00004 175 4YY -0.00034 -0.00004 0.00002 -0.00001 0.00000 176 4ZZ -0.00043 -0.00004 0.00001 0.00000 -0.00003 177 4XY 0.00010 0.00004 0.00000 -0.00005 -0.00001 178 4XZ 0.00011 0.00000 -0.00002 0.00000 0.00001 179 4YZ 0.00001 -0.00007 0.00000 0.00000 -0.00001 180 19 H 1S -0.00106 0.00001 0.00000 0.00001 0.00000 181 2S -0.00389 -0.00005 -0.00005 0.00027 0.00002 182 20 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 183 2S 0.00005 0.00000 0.00011 -0.00001 0.00000 184 2PX 0.00003 0.00000 0.00001 0.00000 0.00000 185 2PY -0.00075 -0.00002 0.00044 -0.00003 0.00000 186 2PZ -0.00145 0.00000 -0.00001 0.00000 0.00000 187 3S 0.00098 -0.00028 0.00087 -0.00007 -0.00001 188 3PX 0.00006 0.00000 0.00004 -0.00002 -0.00007 189 3PY -0.00049 -0.00043 0.00119 -0.00021 0.00000 190 3PZ -0.00432 0.00000 -0.00004 0.00001 0.00000 191 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00010 0.00000 -0.00001 0.00000 0.00000 193 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ -0.00006 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 198 2S 0.00030 0.00000 -0.00004 0.00001 0.00000 199 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 200 2S -0.00012 0.00000 0.00003 0.00000 0.00003 201 2PX -0.00014 -0.00003 0.00007 0.00001 0.00002 202 2PY -0.00099 0.00001 0.00009 -0.00001 0.00014 203 2PZ -0.00065 0.00003 -0.00002 0.00000 0.00000 204 3S 0.00115 0.00011 0.00034 -0.00017 0.00011 205 3PX -0.00020 -0.00024 0.00029 0.00007 0.00003 206 3PY -0.00047 0.00001 0.00050 -0.00025 0.00015 207 3PZ -0.00315 0.00033 -0.00020 -0.00006 -0.00001 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY -0.00002 0.00000 -0.00001 0.00000 0.00001 210 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00008 0.00000 0.00000 0.00000 0.00000 212 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 215 2S 0.00037 0.00000 -0.00001 0.00000 -0.00001 161 162 163 164 165 161 4XZ 0.00094 162 4YZ 0.00000 0.00098 163 17 H 1S 0.00000 0.00093 0.21459 164 2S 0.00000 0.00019 0.10293 0.14311 165 18 C 1S -0.00007 -0.00001 0.00000 0.00011 2.05396 166 2S 0.00107 0.00019 -0.00011 -0.00173 -0.01399 167 2PX 0.00121 0.00052 -0.00017 -0.00147 0.00000 168 2PY 0.00039 0.00009 -0.00025 -0.00356 0.00000 169 2PZ -0.00003 0.00000 -0.00007 -0.00112 0.00000 170 3S 0.00044 0.00003 -0.00380 -0.01273 -0.03176 171 3PX 0.00012 0.00008 -0.00151 -0.00254 0.00000 172 3PY 0.00008 -0.00001 -0.00013 -0.00136 0.00000 173 3PZ 0.00016 0.00003 -0.00120 -0.00351 0.00000 174 4XX -0.00002 -0.00001 -0.00001 -0.00032 -0.00126 175 4YY -0.00001 0.00000 0.00004 0.00055 -0.00137 176 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00112 177 4XY -0.00002 -0.00001 0.00003 0.00004 0.00000 178 4XZ 0.00002 -0.00001 0.00000 -0.00005 0.00000 179 4YZ 0.00001 0.00000 0.00002 0.00009 0.00000 180 19 H 1S 0.00001 0.00000 0.00000 -0.00033 -0.00211 181 2S 0.00000 0.00001 -0.00038 -0.00196 -0.00138 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00019 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 185 2PY 0.00000 0.00001 0.00000 0.00055 0.00000 186 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00014 0.00206 0.00008 188 3PX 0.00001 0.00000 0.00001 0.00015 0.00008 189 3PY 0.00000 -0.00001 0.00017 0.00244 0.00005 190 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00003 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 -0.00004 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 -0.00015 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00001 0.00000 0.00015 -0.00068 201 2PX 0.00002 0.00002 0.00000 0.00015 0.00000 202 2PY 0.00000 0.00004 0.00000 0.00040 -0.00330 203 2PZ 0.00000 0.00000 0.00000 -0.00007 -0.00002 204 3S 0.00000 0.00009 0.00019 0.00209 -0.00001 205 3PX 0.00003 0.00005 0.00007 0.00092 0.00001 206 3PY -0.00002 0.00006 0.00032 0.00271 -0.00131 207 3PZ 0.00006 0.00002 -0.00005 -0.00063 0.00001 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00031 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 -0.00010 0.00020 166 167 168 169 170 166 2S 0.32948 167 2PX 0.00000 0.37328 168 2PY 0.00000 0.00000 0.42427 169 2PZ 0.00000 0.00000 0.00000 0.37087 170 3S 0.21689 0.00000 0.00000 0.00000 0.27435 171 3PX 0.00000 0.08710 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.08103 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.11160 0.00000 174 4XX -0.00410 0.00000 0.00000 0.00000 -0.00219 175 4YY -0.00160 0.00000 0.00000 0.00000 -0.00146 176 4ZZ -0.00645 0.00000 0.00000 0.00000 -0.00359 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.03251 0.03453 0.03103 0.03270 0.04836 181 2S 0.01303 0.02161 0.01846 0.02112 0.03846 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00003 183 2S -0.00022 -0.00010 -0.00037 -0.00018 -0.00235 184 2PX -0.00021 -0.00001 -0.00042 -0.00009 0.00168 185 2PY -0.00041 -0.00018 -0.00029 -0.00026 -0.00760 186 2PZ -0.00009 0.00002 -0.00034 0.00002 0.00004 187 3S -0.00264 -0.00174 0.00006 -0.00321 -0.00653 188 3PX -0.00180 -0.00005 -0.00174 -0.00169 0.00440 189 3PY -0.00173 0.00052 0.00270 -0.00296 -0.01058 190 3PZ -0.00055 -0.00038 -0.00177 -0.00006 -0.00043 191 4XX 0.00000 -0.00002 -0.00003 0.00005 0.00006 192 4YY 0.00003 0.00005 0.00009 -0.00001 0.00029 193 4ZZ 0.00000 0.00002 0.00001 -0.00001 -0.00009 194 4XY 0.00003 0.00000 0.00012 0.00003 0.00013 195 4XZ 0.00000 0.00002 0.00002 -0.00001 0.00001 196 4YZ 0.00003 0.00003 0.00009 0.00000 0.00018 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00019 198 2S 0.00016 0.00011 0.00046 -0.00004 0.00234 199 22 C 1S -0.00068 -0.00001 -0.00328 -0.00003 -0.00019 200 2S 0.01261 0.00014 0.04583 0.00026 0.01312 201 2PX -0.00008 0.01313 0.00017 -0.00017 0.00007 202 2PY 0.04552 0.00053 0.10061 0.00155 0.03197 203 2PZ 0.00047 -0.00015 0.00303 0.02037 -0.00082 204 3S 0.01154 0.00005 0.02783 0.00162 -0.00780 205 3PX 0.00002 0.02052 -0.00012 -0.00008 -0.00010 206 3PY 0.02091 0.00022 0.01458 0.00089 0.00757 207 3PZ -0.00013 -0.00009 0.00208 0.03350 -0.00136 208 4XX -0.00061 0.00000 -0.00140 -0.00003 -0.00179 209 4YY 0.00367 -0.00002 0.00196 0.00023 0.00345 210 4ZZ -0.00055 0.00000 -0.00112 0.00002 -0.00104 211 4XY 0.00001 0.00241 0.00005 0.00000 -0.00002 212 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 213 4YZ 0.00008 0.00000 0.00019 0.00229 0.00007 214 23 H 1S -0.00017 -0.00009 -0.00054 -0.00001 -0.00363 215 2S -0.00266 -0.00140 -0.00782 -0.00039 -0.01400 171 172 173 174 175 171 3PX 0.08477 172 3PY 0.00000 0.06036 173 3PZ 0.00000 0.00000 0.12032 174 4XX 0.00000 0.00000 0.00000 0.00092 175 4YY 0.00000 0.00000 0.00000 -0.00013 0.00099 176 4ZZ 0.00000 0.00000 0.00000 0.00011 -0.00002 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.01301 0.01250 0.01468 -0.00006 -0.00048 181 2S 0.01025 0.00871 0.01423 0.00033 -0.00056 182 20 C 1S -0.00006 0.00002 0.00002 0.00000 0.00000 183 2S 0.00002 -0.00196 -0.00093 0.00000 0.00003 184 2PX 0.00024 0.00059 0.00058 0.00000 0.00003 185 2PY -0.00098 -0.00333 -0.00139 0.00000 0.00006 186 2PZ 0.00006 -0.00114 -0.00018 -0.00001 0.00003 187 3S -0.00045 0.00165 -0.00626 -0.00010 0.00032 188 3PX -0.00146 0.00234 -0.00114 0.00009 0.00001 189 3PY 0.00188 0.00065 -0.00547 -0.00008 0.00031 190 3PZ -0.00110 -0.00228 -0.00136 -0.00002 0.00005 191 4XX -0.00022 -0.00029 0.00053 0.00000 0.00000 192 4YY 0.00015 0.00052 -0.00019 0.00000 0.00000 193 4ZZ 0.00016 -0.00006 -0.00016 0.00000 0.00000 194 4XY 0.00000 0.00013 0.00007 0.00000 0.00000 195 4XZ 0.00002 0.00003 0.00001 0.00000 0.00000 196 4YZ 0.00006 0.00014 0.00000 0.00000 0.00000 197 21 H 1S 0.00004 0.00034 -0.00003 0.00000 0.00000 198 2S 0.00074 0.00334 -0.00053 0.00000 -0.00001 199 22 C 1S -0.00001 -0.00154 -0.00003 0.00000 -0.00031 200 2S -0.00006 0.02287 0.00035 -0.00062 0.00373 201 2PX 0.02155 0.00018 -0.00010 0.00000 0.00006 202 2PY 0.00041 0.01595 0.00009 -0.00147 0.00219 203 2PZ -0.00008 0.00128 0.03318 -0.00001 0.00011 204 3S 0.00022 0.00338 0.00199 -0.00149 0.00347 205 3PX 0.02945 -0.00005 -0.00010 0.00000 0.00001 206 3PY 0.00038 0.00110 0.00030 -0.00143 0.00064 207 3PZ -0.00010 0.00169 0.05650 -0.00003 0.00013 208 4XX 0.00000 -0.00155 -0.00003 0.00003 -0.00003 209 4YY 0.00002 0.00054 0.00007 -0.00003 -0.00007 210 4ZZ -0.00001 -0.00064 -0.00005 0.00001 -0.00005 211 4XY 0.00084 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00004 0.00114 0.00000 0.00001 214 23 H 1S -0.00007 -0.00358 0.00009 0.00000 0.00001 215 2S -0.00032 -0.01314 -0.00015 0.00023 -0.00024 176 177 178 179 180 176 4ZZ 0.00073 177 4XY 0.00000 0.00116 178 4XZ 0.00000 0.00000 0.00079 179 4YZ 0.00000 0.00000 0.00000 0.00106 180 19 H 1S 0.00036 0.00196 0.00165 0.00177 0.21432 181 2S 0.00129 0.00043 0.00027 0.00036 0.10736 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00004 0.00000 0.00002 0.00000 184 2PX 0.00000 0.00003 0.00000 0.00009 0.00000 185 2PY 0.00001 0.00007 0.00001 0.00004 0.00000 186 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 187 3S 0.00008 0.00026 0.00001 0.00006 0.00013 188 3PX 0.00003 0.00002 0.00000 0.00021 0.00018 189 3PY -0.00004 0.00014 0.00000 0.00003 0.00002 190 3PZ 0.00003 0.00015 0.00000 0.00000 0.00007 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 200 2S -0.00056 0.00000 0.00000 0.00006 -0.00017 201 2PX -0.00001 0.00240 0.00003 0.00000 -0.00006 202 2PY -0.00116 -0.00002 0.00001 0.00014 -0.00052 203 2PZ 0.00001 0.00000 0.00000 0.00239 -0.00006 204 3S -0.00133 0.00003 0.00000 -0.00002 -0.00366 205 3PX -0.00001 0.00076 0.00002 0.00000 0.00000 206 3PY -0.00090 0.00000 0.00000 0.00000 -0.00334 207 3PZ -0.00002 0.00000 0.00000 0.00118 -0.00003 208 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 209 4YY -0.00005 0.00001 0.00000 -0.00001 0.00000 210 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00001 211 4XY 0.00000 -0.00015 0.00000 0.00000 0.00003 212 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00003 214 23 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 215 2S 0.00010 0.00019 0.00001 0.00009 -0.00045 181 182 183 184 185 181 2S 0.14430 182 20 C 1S -0.00001 2.05549 183 2S 0.00017 -0.01353 0.32855 184 2PX 0.00028 0.00000 0.00000 0.35456 185 2PY 0.00017 0.00000 0.00000 0.00000 0.42845 186 2PZ 0.00013 0.00000 0.00000 0.00000 0.00000 187 3S 0.00192 -0.03932 0.26041 0.00000 0.00000 188 3PX 0.00211 0.00000 0.00000 0.10446 0.00000 189 3PY 0.00058 0.00000 0.00000 0.00000 0.07869 190 3PZ 0.00070 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 -0.00095 -0.00773 0.00000 0.00000 192 4YY -0.00001 -0.00147 0.00190 0.00000 0.00000 193 4ZZ -0.00001 -0.00102 -0.00655 0.00000 0.00000 194 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00211 0.03299 0.00170 0.08769 198 2S -0.00010 -0.00155 0.01461 0.00042 0.05170 199 22 C 1S 0.00019 0.00000 -0.00030 -0.00122 -0.00013 200 2S -0.00261 -0.00033 0.00755 0.02215 0.00196 201 2PX -0.00109 -0.00125 0.02110 0.01880 0.00484 202 2PY -0.00706 -0.00019 0.00359 0.00790 -0.00064 203 2PZ -0.00117 -0.00051 0.00903 0.03493 0.00218 204 3S -0.01418 0.00105 0.00070 0.01166 0.00467 205 3PX -0.00026 -0.00025 0.01040 0.00032 0.00266 206 3PY -0.01152 -0.00028 0.00175 0.00609 0.00450 207 3PZ -0.00055 0.00036 0.00093 0.01515 0.00067 208 4XX 0.00017 -0.00006 0.00108 -0.00058 0.00046 209 4YY -0.00033 0.00001 -0.00047 -0.00068 0.00004 210 4ZZ 0.00025 -0.00001 0.00022 0.00046 0.00014 211 4XY 0.00016 -0.00003 0.00043 0.00039 0.00035 212 4XZ 0.00002 -0.00009 0.00122 0.00107 0.00056 213 4YZ 0.00015 -0.00002 0.00023 0.00046 0.00020 214 23 H 1S -0.00046 0.00000 -0.00012 -0.00032 -0.00001 215 2S -0.00293 0.00018 -0.00255 -0.00595 -0.00023 186 187 188 189 190 186 2PZ 0.35287 187 3S 0.00000 0.36255 188 3PX 0.00000 0.00000 0.11091 189 3PY 0.00000 0.00000 0.00000 0.05438 190 3PZ 0.09494 0.00000 0.00000 0.00000 0.08706 191 4XX 0.00000 -0.00730 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00285 0.00000 0.00000 0.00000 193 4ZZ 0.00000 -0.00452 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.01016 0.04949 0.00022 0.03739 0.00578 198 2S 0.00632 0.02736 -0.00082 0.03133 0.00609 199 22 C 1S -0.00061 -0.00040 -0.00113 -0.00033 -0.00046 200 2S 0.01056 0.00993 0.01547 0.00348 0.00519 201 2PX 0.03134 0.03028 0.00194 0.00441 0.01463 202 2PY 0.00453 0.00151 0.00412 0.00295 0.00228 203 2PZ 0.00091 0.00435 0.01866 -0.00041 0.00014 204 3S 0.00918 -0.01678 -0.00089 0.00347 0.00470 205 3PX 0.01324 0.01961 0.00092 0.00286 0.00967 206 3PY 0.00294 0.00062 0.00497 0.00514 0.00179 207 3PZ 0.00059 -0.00999 0.01151 -0.00156 0.00284 208 4XX 0.00150 0.00181 -0.00082 0.00014 0.00132 209 4YY -0.00042 -0.00138 -0.00086 -0.00022 -0.00051 210 4ZZ -0.00037 0.00030 0.00117 0.00005 -0.00066 211 4XY 0.00050 0.00031 0.00003 0.00020 0.00011 212 4XZ -0.00004 0.00043 0.00006 0.00007 0.00003 213 4YZ 0.00002 0.00020 0.00015 -0.00003 0.00000 214 23 H 1S -0.00017 -0.00336 -0.00303 0.00016 -0.00126 215 2S -0.00280 -0.01352 -0.01233 0.00034 -0.00380 191 192 193 194 195 191 4XX 0.00156 192 4YY -0.00030 0.00166 193 4ZZ 0.00008 -0.00012 0.00097 194 4XY 0.00000 0.00000 0.00000 0.00056 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00081 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S -0.00117 0.00524 -0.00096 0.00015 0.00000 198 2S -0.00240 0.00469 -0.00143 0.00003 0.00000 199 22 C 1S -0.00007 0.00001 0.00000 -0.00003 -0.00010 200 2S 0.00128 -0.00049 -0.00006 0.00041 0.00142 201 2PX -0.00078 -0.00051 0.00017 0.00038 0.00135 202 2PY 0.00042 0.00003 -0.00001 0.00043 0.00033 203 2PZ 0.00220 -0.00050 -0.00044 0.00055 0.00002 204 3S 0.00263 -0.00237 0.00068 0.00010 0.00045 205 3PX -0.00099 -0.00060 0.00105 0.00000 0.00007 206 3PY 0.00029 -0.00012 -0.00010 0.00012 0.00010 207 3PZ 0.00235 -0.00087 -0.00083 0.00009 0.00008 208 4XX -0.00001 -0.00003 0.00002 -0.00003 -0.00001 209 4YY -0.00001 0.00002 0.00000 0.00000 -0.00003 210 4ZZ -0.00007 0.00001 -0.00001 -0.00002 0.00000 211 4XY 0.00002 0.00000 -0.00004 -0.00002 -0.00002 212 4XZ 0.00002 -0.00002 -0.00002 0.00000 0.00005 213 4YZ -0.00006 0.00000 0.00000 -0.00001 0.00002 214 23 H 1S 0.00002 0.00000 0.00001 0.00001 0.00001 215 2S 0.00003 0.00000 0.00017 0.00005 -0.00004 196 197 198 199 200 196 4YZ 0.00110 197 21 H 1S 0.00174 0.21417 198 2S 0.00035 0.10282 0.13806 199 22 C 1S -0.00001 0.00000 0.00011 2.05362 200 2S 0.00020 -0.00011 -0.00159 -0.01398 0.33038 201 2PX 0.00054 -0.00016 -0.00147 0.00000 0.00000 202 2PY 0.00023 -0.00021 -0.00325 0.00000 0.00000 203 2PZ 0.00002 -0.00013 -0.00192 0.00000 0.00000 204 3S -0.00002 -0.00391 -0.01375 -0.03070 0.20811 205 3PX 0.00005 -0.00178 -0.00341 0.00000 0.00000 206 3PY -0.00002 0.00018 -0.00012 0.00000 0.00000 207 3PZ 0.00001 -0.00143 -0.00461 0.00000 0.00000 208 4XX -0.00002 -0.00001 -0.00030 -0.00127 -0.00411 209 4YY 0.00000 0.00002 0.00044 -0.00141 -0.00093 210 4ZZ -0.00001 0.00000 0.00003 -0.00109 -0.00714 211 4XY -0.00002 0.00002 0.00004 0.00000 0.00000 212 4XZ -0.00001 -0.00001 -0.00007 0.00000 0.00000 213 4YZ -0.00001 0.00002 0.00012 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 -0.00033 -0.00211 0.03242 215 2S 0.00003 -0.00038 -0.00222 -0.00133 0.01212 201 202 203 204 205 201 2PX 0.37433 202 2PY 0.00000 0.42388 203 2PZ 0.00000 0.00000 0.37182 204 3S 0.00000 0.00000 0.00000 0.26297 205 3PX 0.08163 0.00000 0.00000 0.00000 0.07353 206 3PY 0.00000 0.07449 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.11337 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 -0.00169 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00041 0.00000 210 4ZZ 0.00000 0.00000 0.00000 -0.00493 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.03898 0.03851 0.02102 0.04920 0.01458 215 2S 0.02474 0.02348 0.01341 0.04136 0.01168 206 207 208 209 210 206 3PY 0.05149 207 3PZ 0.00000 0.12436 208 4XX 0.00000 0.00000 0.00093 209 4YY 0.00000 0.00000 -0.00011 0.00097 210 4ZZ 0.00000 0.00000 0.00010 -0.00003 0.00082 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.01553 0.00908 0.00025 0.00002 -0.00035 215 2S 0.01144 0.00825 0.00087 0.00014 0.00010 211 212 213 214 215 211 4XY 0.00131 212 4XZ 0.00000 0.00071 213 4YZ 0.00000 0.00000 0.00101 214 23 H 1S 0.00265 0.00112 0.00152 0.21459 215 2S 0.00055 0.00016 0.00034 0.10776 0.14594 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.72834 3 2PX 0.67891 4 2PY 0.73409 5 2PZ 0.56100 6 3S 0.38196 7 3PX 0.13874 8 3PY 0.02798 9 3PZ 0.24764 10 4XX -0.00874 11 4YY 0.01117 12 4ZZ -0.02048 13 4XY 0.03362 14 4XZ 0.00579 15 4YZ 0.02272 16 2 C 1S 1.99268 17 2S 0.69040 18 2PX 0.65191 19 2PY 0.71534 20 2PZ 0.66476 21 3S 0.63650 22 3PX 0.30750 23 3PY 0.21322 24 3PZ 0.35792 25 4XX -0.00881 26 4YY 0.00065 27 4ZZ -0.00336 28 4XY 0.00755 29 4XZ 0.00489 30 4YZ 0.00795 31 3 C 1S 1.99280 32 2S 0.68249 33 2PX 0.65404 34 2PY 0.71562 35 2PZ 0.69187 36 3S 0.61880 37 3PX 0.29256 38 3PY 0.21736 39 3PZ 0.33626 40 4XX -0.00629 41 4YY 0.00046 42 4ZZ 0.00203 43 4XY 0.00796 44 4XZ 0.00564 45 4YZ 0.00860 46 4 C 1S 1.99233 47 2S 0.73104 48 2PX 0.68150 49 2PY 0.73776 50 2PZ 0.54473 51 3S 0.39202 52 3PX 0.14249 53 3PY 0.02860 54 3PZ 0.24358 55 4XX -0.00870 56 4YY 0.01168 57 4ZZ -0.02076 58 4XY 0.03442 59 4XZ 0.00526 60 4YZ 0.02194 61 5 C 1S 1.99199 62 2S 0.71570 63 2PX 0.67997 64 2PY 0.78472 65 2PZ 0.59781 66 3S 0.56569 67 3PX 0.28638 68 3PY 0.17751 69 3PZ 0.35904 70 4XX -0.00344 71 4YY 0.00411 72 4ZZ -0.01636 73 4XY 0.01202 74 4XZ 0.00433 75 4YZ 0.00807 76 6 C 1S 1.99201 77 2S 0.71824 78 2PX 0.67890 79 2PY 0.78632 80 2PZ 0.58830 81 3S 0.57243 82 3PX 0.28988 83 3PY 0.17756 84 3PZ 0.35238 85 4XX -0.00330 86 4YY 0.00388 87 4ZZ -0.01615 88 4XY 0.01185 89 4XZ 0.00440 90 4YZ 0.00831 91 7 H 1S 0.52765 92 2S 0.30684 93 8 H 1S 0.52793 94 2S 0.29983 95 9 H 1S 0.52688 96 2S 0.30981 97 10 H 1S 0.52707 98 2S 0.30823 99 11 O 1S 1.99246 100 2S 0.90680 101 2PX 1.05375 102 2PY 0.92364 103 2PZ 0.88240 104 3S 1.06352 105 3PX 0.65465 106 3PY 0.43630 107 3PZ 0.57058 108 4XX -0.01455 109 4YY -0.00029 110 4ZZ -0.01118 111 4XY 0.00776 112 4XZ 0.00024 113 4YZ 0.00951 114 12 O 1S 1.99245 115 2S 0.90616 116 2PX 1.04713 117 2PY 0.91638 118 2PZ 0.89633 119 3S 1.06238 120 3PX 0.65308 121 3PY 0.44487 122 3PZ 0.58069 123 4XX -0.01429 124 4YY -0.00032 125 4ZZ -0.01130 126 4XY 0.00764 127 4XZ 0.00040 128 4YZ 0.00905 129 13 C 1S 1.99223 130 2S 0.68569 131 2PX 0.73211 132 2PY 0.67005 133 2PZ 0.70904 134 3S 0.60012 135 3PX 0.35323 136 3PY 0.26081 137 3PZ 0.25261 138 4XX 0.00795 139 4YY -0.00851 140 4ZZ 0.00071 141 4XY 0.00468 142 4XZ 0.01313 143 4YZ 0.01033 144 14 H 1S 0.52981 145 2S 0.31788 146 15 H 1S 0.52224 147 2S 0.31088 148 16 C 1S 1.99281 149 2S 0.69249 150 2PX 0.64493 151 2PY 0.74139 152 2PZ 0.63827 153 3S 0.63254 154 3PX 0.26706 155 3PY 0.27097 156 3PZ 0.25437 157 4XX -0.00643 158 4YY 0.01342 159 4ZZ -0.00891 160 4XY 0.00508 161 4XZ 0.00851 162 4YZ 0.00844 163 17 H 1S 0.52905 164 2S 0.31020 165 18 C 1S 1.99208 166 2S 0.71013 167 2PX 0.66026 168 2PY 0.76087 169 2PZ 0.63610 170 3S 0.52955 171 3PX 0.24922 172 3PY 0.20608 173 3PZ 0.34317 174 4XX -0.00499 175 4YY 0.00229 176 4ZZ -0.01231 177 4XY 0.01009 178 4XZ 0.00611 179 4YZ 0.00871 180 19 H 1S 0.52848 181 2S 0.32765 182 20 C 1S 1.99282 183 2S 0.70453 184 2PX 0.61799 185 2PY 0.74919 186 2PZ 0.61939 187 3S 0.64246 188 3PX 0.29561 189 3PY 0.22868 190 3PZ 0.28000 191 4XX -0.01124 192 4YY 0.01357 193 4ZZ -0.01167 194 4XY 0.00502 195 4XZ 0.00701 196 4YZ 0.00912 197 21 H 1S 0.52800 198 2S 0.31122 199 22 C 1S 1.99203 200 2S 0.71115 201 2PX 0.66315 202 2PY 0.76207 203 2PZ 0.64142 204 3S 0.51419 205 3PX 0.24832 206 3PY 0.19702 207 3PZ 0.34469 208 4XX -0.00487 209 4YY 0.00390 210 4ZZ -0.01396 211 4XY 0.01100 212 4XZ 0.00578 213 4YZ 0.00853 214 23 H 1S 0.52877 215 2S 0.32719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.401956 0.346989 -0.008407 -0.013024 -0.020493 0.370416 2 C 0.346989 5.466416 0.232354 -0.011838 0.001123 -0.110449 3 C -0.008407 0.232354 5.434584 0.321280 -0.106127 0.001422 4 C -0.013024 -0.011838 0.321280 4.442682 0.385650 -0.020114 5 C -0.020493 0.001123 -0.106127 0.385650 5.225337 0.423513 6 C 0.370416 -0.110449 0.001422 -0.020114 0.423513 5.247103 7 H -0.027970 0.346215 -0.028917 0.002151 -0.000451 0.006194 8 H 0.001566 -0.028181 0.351565 -0.028350 0.005596 -0.000455 9 H 0.003480 -0.000745 0.006702 -0.032617 0.342353 -0.034513 10 H -0.031099 0.007019 -0.000724 0.003648 -0.035425 0.340707 11 O 0.000003 0.004488 -0.075479 0.507983 -0.063895 0.005542 12 O 0.517375 -0.075676 0.004502 -0.000108 0.006066 -0.067090 13 C -0.003995 -0.031466 -0.042117 -0.006396 -0.001178 -0.001952 14 H 0.000288 -0.004153 -0.003176 0.000550 0.006054 0.005360 15 H 0.000015 0.004442 0.005276 -0.000002 0.000002 0.000027 16 C 0.000392 -0.044691 0.251399 -0.015530 -0.000367 -0.000805 17 H 0.000042 0.003774 -0.036554 -0.000670 0.000507 -0.000117 18 C 0.000757 -0.032646 -0.033212 0.002124 -0.000071 -0.000049 19 H 0.000006 -0.000298 0.000042 -0.000079 0.000001 0.000000 20 C -0.004818 0.199213 -0.032936 0.000060 -0.000544 0.000111 21 H 0.000732 -0.022996 0.001733 0.000041 -0.000062 0.000139 22 C 0.000889 -0.010193 -0.022857 0.000461 -0.000029 0.000000 23 H -0.000073 0.000403 -0.000145 0.000007 0.000000 0.000001 7 8 9 10 11 12 1 C -0.027970 0.001566 0.003480 -0.031099 0.000003 0.517375 2 C 0.346215 -0.028181 -0.000745 0.007019 0.004488 -0.075676 3 C -0.028917 0.351565 0.006702 -0.000724 -0.075479 0.004502 4 C 0.002151 -0.028350 -0.032617 0.003648 0.507983 -0.000108 5 C -0.000451 0.005596 0.342353 -0.035425 -0.063895 0.006066 6 C 0.006194 -0.000455 -0.034513 0.340707 0.005542 -0.067090 7 H 0.550773 -0.006135 0.000016 -0.000159 -0.000049 0.001525 8 H -0.006135 0.553935 -0.000164 0.000016 0.001314 -0.000045 9 H 0.000016 -0.000164 0.557266 -0.006938 0.001952 -0.000068 10 H -0.000159 0.000016 -0.006938 0.556147 -0.000068 0.002204 11 O -0.000049 0.001314 0.001952 -0.000068 8.090825 0.000000 12 O 0.001525 -0.000045 -0.000068 0.002204 0.000000 8.102532 13 C 0.001725 0.003908 -0.000012 0.000008 -0.000054 -0.000039 14 H 0.000122 0.000171 0.000046 0.000003 -0.000105 -0.000055 15 H -0.000054 -0.000073 -0.000001 -0.000001 -0.000013 -0.000007 16 C 0.001313 -0.023331 -0.000062 0.000012 -0.004357 -0.000012 17 H -0.000126 0.000737 -0.000013 0.000001 0.007333 0.000000 18 C 0.000317 -0.006931 0.000001 0.000001 0.000179 0.000000 19 H -0.000018 0.001326 0.000000 0.000000 0.000005 0.000000 20 C -0.011563 0.001650 0.000007 -0.000053 -0.000012 -0.003922 21 H 0.000516 -0.000061 0.000000 -0.000002 0.000000 0.003389 22 C -0.001871 -0.000280 0.000001 0.000000 -0.000014 0.000071 23 H 0.000929 -0.000014 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.003995 0.000288 0.000015 0.000392 0.000042 0.000757 2 C -0.031466 -0.004153 0.004442 -0.044691 0.003774 -0.032646 3 C -0.042117 -0.003176 0.005276 0.251399 -0.036554 -0.033212 4 C -0.006396 0.000550 -0.000002 -0.015530 -0.000670 0.002124 5 C -0.001178 0.006054 0.000002 -0.000367 0.000507 -0.000071 6 C -0.001952 0.005360 0.000027 -0.000805 -0.000117 -0.000049 7 H 0.001725 0.000122 -0.000054 0.001313 -0.000126 0.000317 8 H 0.003908 0.000171 -0.000073 -0.023331 0.000737 -0.006931 9 H -0.000012 0.000046 -0.000001 -0.000062 -0.000013 0.000001 10 H 0.000008 0.000003 -0.000001 0.000012 0.000001 0.000001 11 O -0.000054 -0.000105 -0.000013 -0.004357 0.007333 0.000179 12 O -0.000039 -0.000055 -0.000007 -0.000012 0.000000 0.000000 13 C 5.118209 0.364449 0.357839 0.353470 -0.033814 -0.065566 14 H 0.364449 0.568933 -0.029393 -0.035099 -0.000903 0.005488 15 H 0.357839 -0.029393 0.564937 -0.031931 -0.001559 0.000295 16 C 0.353470 -0.035099 -0.031931 5.074377 0.362845 0.423763 17 H -0.033814 -0.000903 -0.001559 0.362845 0.563567 -0.034784 18 C -0.065566 0.005488 0.000295 0.423763 -0.034784 4.952722 19 H 0.005429 -0.000115 -0.000123 -0.046624 -0.002668 0.369016 20 C 0.363322 -0.035120 -0.035606 -0.065189 0.005679 -0.058574 21 H -0.036874 -0.001331 -0.000960 0.005433 -0.000152 0.007075 22 C -0.066288 0.005791 0.000082 -0.056282 0.006223 0.614657 23 H 0.005585 -0.000107 -0.000064 0.006223 -0.000102 -0.047208 19 20 21 22 23 1 C 0.000006 -0.004818 0.000732 0.000889 -0.000073 2 C -0.000298 0.199213 -0.022996 -0.010193 0.000403 3 C 0.000042 -0.032936 0.001733 -0.022857 -0.000145 4 C -0.000079 0.000060 0.000041 0.000461 0.000007 5 C 0.000001 -0.000544 -0.000062 -0.000029 0.000000 6 C 0.000000 0.000111 0.000139 0.000000 0.000001 7 H -0.000018 -0.011563 0.000516 -0.001871 0.000929 8 H 0.001326 0.001650 -0.000061 -0.000280 -0.000014 9 H 0.000000 0.000007 0.000000 0.000001 0.000000 10 H 0.000000 -0.000053 -0.000002 0.000000 0.000000 11 O 0.000005 -0.000012 0.000000 -0.000014 0.000000 12 O 0.000000 -0.003922 0.003389 0.000071 0.000000 13 C 0.005429 0.363322 -0.036874 -0.066288 0.005585 14 H -0.000115 -0.035120 -0.001331 0.005791 -0.000107 15 H -0.000123 -0.035606 -0.000960 0.000082 -0.000064 16 C -0.046624 -0.065189 0.005433 -0.056282 0.006223 17 H -0.002668 0.005679 -0.000152 0.006223 -0.000102 18 C 0.369016 -0.058574 0.007075 0.614657 -0.047208 19 H 0.573336 0.006448 -0.000105 -0.045600 -0.003848 20 C 0.006448 5.062558 0.365006 0.435249 -0.048483 21 H -0.000105 0.365006 0.557872 -0.037242 -0.002927 22 C -0.045600 0.435249 -0.037242 4.891910 0.369737 23 H -0.003848 -0.048483 -0.002927 0.369737 0.576038 Mulliken charges: 1 1 C 0.464976 2 C -0.239103 3 C -0.220205 4 C 0.462090 5 C -0.167559 6 C -0.164990 7 H 0.165516 8 H 0.172238 9 H 0.163309 10 H 0.164706 11 O -0.475578 12 O -0.490642 13 C -0.284192 14 H 0.152304 15 H 0.166875 16 C -0.154947 17 H 0.160755 18 C -0.097352 19 H 0.143870 20 C -0.142482 21 H 0.160777 22 C -0.084413 23 H 0.144047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464976 2 C -0.073587 3 C -0.047968 4 C 0.462090 5 C -0.004250 6 C -0.000284 11 O -0.475578 12 O -0.490642 13 C 0.034987 16 C 0.005809 18 C 0.046518 20 C 0.018295 22 C 0.059634 APT charges: 1 1 C -0.452891 2 C -0.539253 3 C -0.496753 4 C -0.433898 5 C -0.522224 6 C -0.514035 7 H 0.489558 8 H 0.491564 9 H 0.665355 10 H 0.667409 11 O 0.258355 12 O 0.267420 13 C -0.829418 14 H 0.264237 15 H 0.577253 16 C -0.604152 17 H 0.480754 18 C -0.534348 19 H 0.657958 20 C -0.577012 21 H 0.490599 22 C -0.478460 23 H 0.671980 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.452891 2 C -0.049695 3 C -0.005190 4 C -0.433898 5 C 0.143131 6 C 0.153374 11 O 0.258355 12 O 0.267420 13 C 0.012072 16 C -0.123398 18 C 0.123610 20 C -0.086412 22 C 0.193520 Electronic spatial extent (au): = 1981.9645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1370 Y= 0.2183 Z= 0.9953 Tot= 2.3675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9176 YY= -90.9385 ZZ= -70.9754 XY= 1.1280 XZ= 4.1913 YZ= -0.7451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0262 YY= -13.9946 ZZ= 5.9684 XY= 1.1280 XZ= 4.1913 YZ= -0.7451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9125 YYY= 0.6145 ZZZ= -3.7455 XYY= -30.8764 XXY= 0.3997 XXZ= 1.1451 XZZ= 1.5963 YZZ= 0.5456 YYZ= 9.2223 XYZ= -0.1719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.5305 YYYY= -1094.3361 ZZZZ= -288.4265 XXXY= 6.8424 XXXZ= 50.9952 YYYX= 8.0242 YYYZ= -4.2046 ZZZX= -4.1721 ZZZY= -0.2873 XXYY= -392.1820 XXZZ= -262.7394 YYZZ= -196.7213 XXYZ= -1.6930 YYXZ= 16.7578 ZZXY= -0.6841 N-N= 7.714480569575D+02 E-N=-2.881449439360D+03 KE= 5.700596978769D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.144705 29.026458 2 O -19.133447 29.026478 3 O -10.284093 15.886484 4 O -10.276331 15.886487 5 O -10.230290 15.890454 6 O -10.223784 15.890558 7 O -10.220817 15.876177 8 O -10.219323 15.883429 9 O -10.216738 15.889315 10 O -10.211279 15.888449 11 O -10.204940 15.884549 12 O -10.203560 15.875659 13 O -10.202778 15.887273 14 O -1.043087 2.625853 15 O -1.030983 2.623264 16 O -0.887638 1.366049 17 O -0.832510 1.601277 18 O -0.767788 1.558013 19 O -0.725507 1.510313 20 O -0.723931 1.538563 21 O -0.684804 1.790399 22 O -0.626547 1.436842 23 O -0.591250 1.432142 24 O -0.569047 1.456110 25 O -0.543017 1.319304 26 O -0.531894 0.989902 27 O -0.493270 1.308491 28 O -0.491344 1.321261 29 O -0.474703 1.504645 30 O -0.471405 1.564934 31 O -0.435125 1.324763 32 O -0.421756 2.084554 33 O -0.409461 1.448270 34 O -0.403522 1.484778 35 O -0.400145 1.482776 36 O -0.390722 1.556803 37 O -0.384916 1.573605 38 O -0.381353 1.378482 39 O -0.377632 1.504001 40 O -0.358793 1.394533 41 O -0.342616 1.204591 42 O -0.292035 1.500567 43 O -0.287832 1.452016 44 O -0.256762 2.334968 45 O -0.249290 2.035711 46 O -0.238630 1.530301 47 V -0.093575 1.753829 48 V -0.035758 1.590333 49 V -0.001371 1.545421 50 V 0.051277 1.719381 51 V 0.084382 1.767044 52 V 0.096996 0.977874 53 V 0.103347 0.982847 54 V 0.121715 1.020386 55 V 0.135018 1.037932 56 V 0.150707 1.469711 57 V 0.154365 1.073430 58 V 0.156625 1.248109 59 V 0.159867 1.249537 60 V 0.169429 1.153309 61 V 0.176116 1.396871 62 V 0.182355 1.695356 63 V 0.193559 1.482137 64 V 0.209494 1.735786 65 V 0.215884 1.431964 66 V 0.235592 1.730021 67 V 0.256624 1.435435 68 V 0.290860 1.835902 69 V 0.299758 1.844431 70 V 0.320564 2.066492 71 V 0.326414 1.771670 72 V 0.355210 1.630664 73 V 0.377983 2.567575 74 V 0.444622 2.471312 75 V 0.469475 2.024341 76 V 0.477929 1.809238 77 V 0.488746 1.914509 78 V 0.513520 1.903415 79 V 0.527397 2.127097 80 V 0.534097 1.875479 81 V 0.545108 2.094757 82 V 0.557649 2.059298 83 V 0.569861 2.161128 84 V 0.573789 2.467366 85 V 0.586928 2.060943 86 V 0.592660 2.307463 87 V 0.614625 2.244646 88 V 0.619408 2.337317 89 V 0.641873 2.430250 90 V 0.653107 2.832965 91 V 0.654151 2.806055 92 V 0.670345 2.543811 93 V 0.672712 2.533071 94 V 0.680912 2.564760 95 V 0.713155 2.359908 96 V 0.741637 2.409033 97 V 0.752317 2.439538 98 V 0.771681 2.848496 99 V 0.788845 2.447861 100 V 0.806139 2.393053 101 V 0.816956 2.629027 102 V 0.819034 2.596853 103 V 0.826570 2.734969 104 V 0.836271 2.382306 105 V 0.839848 2.833874 106 V 0.851720 2.664200 107 V 0.859201 2.585429 108 V 0.879784 2.599943 109 V 0.887528 2.636720 110 V 0.897667 2.602416 111 V 0.913165 2.584858 112 V 0.919716 2.317693 113 V 0.939243 2.611823 114 V 0.939693 2.516850 115 V 0.991734 2.567740 116 V 1.002282 2.474227 117 V 1.022082 2.367745 118 V 1.033176 2.596082 119 V 1.046490 2.961367 120 V 1.052970 2.860909 121 V 1.058989 2.851722 122 V 1.094571 2.714192 123 V 1.112872 3.068931 124 V 1.142816 2.338830 125 V 1.166945 2.369291 126 V 1.192330 2.367821 127 V 1.222121 2.339036 128 V 1.235799 2.519453 129 V 1.258070 2.519482 130 V 1.271266 2.474411 131 V 1.324398 2.586741 132 V 1.368663 2.524118 133 V 1.406107 2.638004 134 V 1.422974 2.680143 135 V 1.439216 2.647111 136 V 1.455909 2.694922 137 V 1.460031 2.684757 138 V 1.484409 2.794178 139 V 1.509368 2.733080 140 V 1.552496 2.840823 141 V 1.560826 2.758550 142 V 1.610470 2.870825 143 V 1.644478 2.925910 144 V 1.672836 3.075895 145 V 1.699901 3.029029 146 V 1.716237 3.019848 147 V 1.748220 3.054615 148 V 1.774882 2.863676 149 V 1.808259 3.124397 150 V 1.810745 3.081047 151 V 1.825397 3.044545 152 V 1.849022 3.204562 153 V 1.859417 3.195752 154 V 1.863929 3.133088 155 V 1.887508 3.291635 156 V 1.892077 3.313657 157 V 1.907615 3.613982 158 V 1.917483 3.169854 159 V 1.948813 3.233540 160 V 1.979506 3.474977 161 V 1.988196 3.512072 162 V 2.024811 3.375047 163 V 2.041378 3.360367 164 V 2.045434 3.477090 165 V 2.057710 3.622329 166 V 2.088245 3.447447 167 V 2.107319 3.534205 168 V 2.126184 3.488382 169 V 2.150438 3.590880 170 V 2.157139 3.599160 171 V 2.171834 3.577728 172 V 2.232922 3.585162 173 V 2.261441 3.660020 174 V 2.278169 3.686255 175 V 2.292187 3.670877 176 V 2.317584 3.766494 177 V 2.332578 3.701698 178 V 2.355302 3.707674 179 V 2.395207 3.715517 180 V 2.407552 3.975219 181 V 2.444500 3.808020 182 V 2.493258 3.934938 183 V 2.533441 3.985447 184 V 2.557885 4.168619 185 V 2.576402 4.055538 186 V 2.592255 3.991883 187 V 2.595358 4.075958 188 V 2.614265 4.172820 189 V 2.619677 4.338330 190 V 2.640547 4.048868 191 V 2.666704 4.303652 192 V 2.686149 4.426103 193 V 2.715301 4.420522 194 V 2.731678 4.462373 195 V 2.828334 4.472405 196 V 2.906859 4.622565 197 V 2.923731 4.503356 198 V 2.959383 4.502834 199 V 2.972290 5.123037 200 V 3.002760 5.014552 201 V 3.172511 4.817093 202 V 3.200937 5.126017 203 V 4.017775 10.377351 204 V 4.028916 10.287771 205 V 4.076419 10.249611 206 V 4.176985 10.187287 207 V 4.231593 10.344243 208 V 4.294082 10.441648 209 V 4.355092 10.646262 210 V 4.356063 10.618976 211 V 4.473099 10.509957 212 V 4.528853 10.551495 213 V 4.637681 11.009802 214 V 4.692152 11.060698 215 V 4.902941 11.650278 Total kinetic energy from orbitals= 5.700596978769D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 213.547 -14.812 272.978 -3.158 -1.399 129.341 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022489 0.000003826 -0.000007901 2 6 -0.021494884 -0.005405024 0.019216499 3 6 -0.016488189 0.004885834 0.013357423 4 6 0.000001067 -0.000028193 -0.000009161 5 6 0.000001589 0.000006091 0.000006788 6 6 -0.000010089 -0.000002103 0.000003467 7 1 -0.000004385 -0.000002451 0.000000657 8 1 -0.000012583 0.000004393 -0.000016988 9 1 -0.000000181 -0.000002599 -0.000001906 10 1 0.000000037 -0.000003496 -0.000000994 11 8 -0.000002371 0.000011187 0.000004344 12 8 -0.000005388 -0.000002309 0.000003921 13 6 0.000000452 0.000016375 0.000019442 14 1 -0.000004946 -0.000007648 -0.000012187 15 1 0.000004445 -0.000000374 -0.000003924 16 6 0.016468961 -0.004851547 -0.013392895 17 1 0.000000227 -0.000000475 0.000015067 18 6 0.000002467 -0.000036855 0.000054251 19 1 0.000035059 0.000009540 -0.000029438 20 6 0.021500999 0.005378969 -0.019224671 21 1 -0.000001348 -0.000000309 0.000007274 22 6 -0.000017919 0.000021963 0.000014609 23 1 0.000004491 0.000005204 -0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.021500999 RMS 0.006220152 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048638454 RMS 0.008570999 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05532 0.00433 0.00608 0.00928 0.01038 Eigenvalues --- 0.01191 0.01480 0.01752 0.02077 0.02189 Eigenvalues --- 0.02251 0.02424 0.03235 0.03529 0.04018 Eigenvalues --- 0.04182 0.04410 0.04531 0.05204 0.05388 Eigenvalues --- 0.06347 0.06444 0.06683 0.07361 0.09223 Eigenvalues --- 0.10002 0.10268 0.10526 0.10775 0.11187 Eigenvalues --- 0.11736 0.14842 0.15366 0.18536 0.19989 Eigenvalues --- 0.20592 0.20636 0.22137 0.22562 0.23747 Eigenvalues --- 0.25187 0.26027 0.28861 0.29023 0.30263 Eigenvalues --- 0.31634 0.33198 0.34649 0.34861 0.35355 Eigenvalues --- 0.35541 0.35998 0.36177 0.36262 0.36327 Eigenvalues --- 0.36627 0.36801 0.37273 0.42535 0.56413 Eigenvalues --- 0.56676 0.80981 0.83073 Eigenvectors required to have negative eigenvalues: R8 D44 D52 D63 D4 1 0.36607 -0.24596 0.20939 -0.20135 0.20130 R4 D54 R23 D46 D12 1 -0.19612 0.17745 -0.17650 -0.17433 -0.17251 RFO step: Lambda0=3.974567241D-02 Lambda=-2.59491270D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05379111 RMS(Int)= 0.00486336 Iteration 2 RMS(Cart)= 0.00504337 RMS(Int)= 0.00313312 Iteration 3 RMS(Cart)= 0.00001323 RMS(Int)= 0.00313310 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00313310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79640 0.00022 0.00000 -0.04998 -0.04837 2.74803 R2 2.81763 0.00113 0.00000 0.01173 0.01151 2.82913 R3 2.32104 0.00000 0.00000 0.00872 0.00872 2.32975 R4 2.81401 0.00272 0.00000 -0.08089 -0.07912 2.73490 R5 2.05212 0.00000 0.00000 -0.00657 -0.00657 2.04555 R6 2.85992 -0.00171 0.00000 0.00274 0.00290 2.86283 R7 2.06017 0.00002 0.00000 -0.00221 -0.00221 2.05796 R8 3.37849 -0.04864 0.00000 0.06800 0.06800 3.44650 R9 2.80564 0.00039 0.00000 -0.00123 -0.00287 2.80276 R10 2.31213 0.00001 0.00000 -0.00049 -0.00049 2.31164 R11 2.54114 0.00150 0.00000 0.00097 -0.00078 2.54035 R12 2.05493 0.00000 0.00000 -0.00025 -0.00025 2.05468 R13 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 R14 2.06376 -0.00001 0.00000 -0.00588 -0.00588 2.05788 R15 2.07653 -0.00001 0.00000 0.00869 0.00869 2.08522 R16 2.89678 -0.00860 0.00000 -0.01604 -0.01777 2.87901 R17 2.86123 -0.00031 0.00000 -0.04384 -0.04205 2.81917 R18 2.05791 0.00000 0.00000 -0.00123 -0.00123 2.05668 R19 2.79511 -0.00341 0.00000 -0.05696 -0.05873 2.73638 R20 2.05034 0.00000 0.00000 -0.00061 -0.00061 2.04973 R21 2.56964 -0.00233 0.00000 0.03019 0.03009 2.59974 R22 2.05163 0.00000 0.00000 -0.00503 -0.00503 2.04660 R23 2.75218 0.00151 0.00000 -0.08843 -0.08655 2.66563 R24 2.05031 0.00000 0.00000 -0.00008 -0.00008 2.05023 A1 2.05282 0.00011 0.00000 -0.01816 -0.01516 2.03766 A2 2.14191 -0.00007 0.00000 0.02421 0.02230 2.16421 A3 2.08844 -0.00005 0.00000 -0.00634 -0.00823 2.08021 A4 2.10366 -0.00439 0.00000 0.03947 0.03174 2.13540 A5 1.95588 0.00026 0.00000 0.06608 0.05000 2.00588 A6 2.04891 0.00200 0.00000 0.05946 0.04313 2.09204 A7 2.04842 0.00693 0.00000 0.00047 0.00282 2.05124 A8 2.00094 0.00642 0.00000 0.03112 0.03074 2.03168 A9 1.84207 -0.03385 0.00000 0.03106 0.03031 1.87238 A10 1.89208 -0.00528 0.00000 0.01581 0.01293 1.90501 A11 1.83915 0.01765 0.00000 -0.03984 -0.04046 1.79869 A12 1.81854 0.00860 0.00000 -0.05300 -0.05276 1.76577 A13 2.06504 -0.00389 0.00000 -0.01200 -0.01155 2.05350 A14 2.11608 0.00206 0.00000 0.00159 0.00135 2.11743 A15 2.10184 0.00180 0.00000 0.01025 0.01002 2.11185 A16 2.13313 0.00080 0.00000 -0.00691 -0.00865 2.12448 A17 2.01517 -0.00046 0.00000 0.00346 0.00422 2.01939 A18 2.13435 -0.00024 0.00000 0.00412 0.00489 2.13924 A19 2.13829 0.00176 0.00000 0.00307 0.00283 2.14111 A20 2.01341 -0.00083 0.00000 -0.00151 -0.00137 2.01204 A21 2.12992 -0.00082 0.00000 -0.00141 -0.00131 2.12861 A22 1.89794 -0.00154 0.00000 -0.01486 -0.01500 1.88294 A23 2.00954 0.00233 0.00000 0.01563 0.01630 2.02583 A24 2.00909 -0.00254 0.00000 0.01722 0.01614 2.02523 A25 1.91550 0.00285 0.00000 -0.03108 -0.03136 1.88413 A26 1.92523 0.00830 0.00000 -0.01706 -0.01536 1.90987 A27 1.69900 -0.00917 0.00000 0.03097 0.02869 1.72769 A28 1.74602 -0.03031 0.00000 -0.02335 -0.02308 1.72295 A29 1.88742 0.02276 0.00000 -0.03559 -0.03621 1.85121 A30 1.83026 -0.00795 0.00000 -0.00983 -0.00788 1.82238 A31 2.08926 0.00231 0.00000 0.00494 0.00495 2.09422 A32 1.78903 0.01144 0.00000 0.03637 0.03284 1.82188 A33 2.07903 -0.00470 0.00000 0.01796 0.01755 2.09658 A34 2.17293 0.00480 0.00000 0.01023 0.01131 2.18424 A35 1.89318 -0.00651 0.00000 -0.00156 -0.00451 1.88867 A36 2.20593 0.00082 0.00000 -0.01408 -0.01272 2.19321 A37 2.15022 -0.00305 0.00000 0.04030 0.02512 2.17534 A38 1.82458 0.00310 0.00000 0.06259 0.05239 1.87697 A39 2.14848 -0.00112 0.00000 0.05334 0.03907 2.18755 A40 1.89147 -0.00134 0.00000 0.01154 0.01194 1.90341 A41 2.20749 0.00045 0.00000 -0.01433 -0.01461 2.19289 A42 2.17781 -0.00011 0.00000 0.00462 0.00434 2.18215 D1 0.13318 0.00035 0.00000 -0.09550 -0.09635 0.03684 D2 2.65744 -0.00212 0.00000 0.18420 0.18590 2.84334 D3 -3.00052 0.00164 0.00000 -0.05188 -0.05300 -3.05352 D4 -0.47626 -0.00082 0.00000 0.22783 0.22925 -0.24702 D5 -0.17411 0.00274 0.00000 0.04212 0.04131 -0.13280 D6 3.02654 0.00063 0.00000 0.03950 0.03856 3.06510 D7 2.95984 0.00148 0.00000 0.00003 0.00030 2.96014 D8 -0.12269 -0.00063 0.00000 -0.00259 -0.00245 -0.12514 D9 0.04392 -0.00535 0.00000 0.09025 0.09165 0.13557 D10 2.29458 0.00032 0.00000 0.14687 0.14840 2.44298 D11 -1.99795 -0.00721 0.00000 0.11792 0.11942 -1.87853 D12 -2.44887 -0.00201 0.00000 -0.20547 -0.20610 -2.65497 D13 -0.19822 0.00366 0.00000 -0.14886 -0.14935 -0.34756 D14 1.79244 -0.00386 0.00000 -0.17780 -0.17833 1.61411 D15 -0.19024 0.00783 0.00000 -0.03207 -0.03137 -0.22162 D16 2.97424 0.00890 0.00000 -0.02427 -0.02398 2.95026 D17 -2.49139 -0.00253 0.00000 -0.09324 -0.09317 -2.58456 D18 0.67310 -0.00146 0.00000 -0.08545 -0.08578 0.58732 D19 1.85321 -0.01823 0.00000 -0.02131 -0.02072 1.83249 D20 -1.26549 -0.01716 0.00000 -0.01352 -0.01333 -1.27882 D21 0.69573 0.00202 0.00000 0.02089 0.02020 0.71593 D22 2.89460 -0.00110 0.00000 -0.00216 -0.00088 2.89372 D23 -1.15312 0.00178 0.00000 -0.00773 -0.00532 -1.15845 D24 -1.48317 0.00249 0.00000 0.02504 0.02300 -1.46016 D25 0.71570 -0.00064 0.00000 0.00200 0.00193 0.71763 D26 2.95117 0.00225 0.00000 -0.00358 -0.00252 2.94865 D27 2.80964 -0.00226 0.00000 0.04534 0.04300 2.85264 D28 -1.27468 -0.00538 0.00000 0.02229 0.02192 -1.25275 D29 0.96079 -0.00250 0.00000 0.01671 0.01748 0.97827 D30 0.16240 -0.00537 0.00000 -0.02420 -0.02431 0.13810 D31 -3.01369 -0.00236 0.00000 -0.00276 -0.00322 -3.01692 D32 -3.00189 -0.00643 0.00000 -0.03204 -0.03179 -3.03368 D33 0.10520 -0.00342 0.00000 -0.01060 -0.01070 0.09450 D34 0.02428 -0.00063 0.00000 0.01831 0.01761 0.04189 D35 3.10291 0.00163 0.00000 0.02112 0.02056 3.12346 D36 -3.08046 -0.00384 0.00000 -0.00457 -0.00489 -3.08536 D37 -0.00183 -0.00158 0.00000 -0.00176 -0.00195 -0.00378 D38 0.95346 0.00803 0.00000 -0.07317 -0.07292 0.88054 D39 -1.10103 0.00066 0.00000 -0.01375 -0.01361 -1.11464 D40 2.83539 -0.00622 0.00000 -0.08096 -0.08007 2.75533 D41 3.10138 0.00996 0.00000 -0.10607 -0.10563 2.99575 D42 1.04689 0.00259 0.00000 -0.04665 -0.04632 1.00057 D43 -1.29987 -0.00428 0.00000 -0.11386 -0.11277 -1.41265 D44 -1.17967 0.01585 0.00000 -0.12040 -0.11972 -1.29939 D45 3.04902 0.00848 0.00000 -0.06098 -0.06041 2.98861 D46 0.70226 0.00160 0.00000 -0.12819 -0.12687 0.57539 D47 0.88078 0.00288 0.00000 -0.15501 -0.15523 0.72555 D48 -2.82705 0.00116 0.00000 0.11067 0.11209 -2.71496 D49 -1.27459 0.00015 0.00000 -0.13436 -0.13484 -1.40943 D50 1.30077 -0.00157 0.00000 0.13132 0.13248 1.43325 D51 3.01425 -0.00131 0.00000 -0.10898 -0.10834 2.90590 D52 -0.69358 -0.00303 0.00000 0.15670 0.15898 -0.53460 D53 -1.66233 -0.02330 0.00000 0.07195 0.07203 -1.59030 D54 1.32795 -0.02937 0.00000 0.03396 0.03470 1.36264 D55 2.80397 0.00789 0.00000 0.08799 0.08863 2.89260 D56 -0.48894 0.00183 0.00000 0.05001 0.05130 -0.43764 D57 0.45136 -0.00286 0.00000 0.02880 0.02924 0.48060 D58 -2.84155 -0.00893 0.00000 -0.00918 -0.00809 -2.84964 D59 0.03758 -0.00796 0.00000 0.05734 0.05633 0.09391 D60 -2.98663 0.00121 0.00000 0.04002 0.03940 -2.94723 D61 3.02423 -0.01375 0.00000 0.02114 0.02141 3.04564 D62 0.00002 -0.00458 0.00000 0.00383 0.00447 0.00449 D63 0.43843 0.00845 0.00000 -0.13626 -0.13811 0.30032 D64 -2.81807 -0.00048 0.00000 -0.12091 -0.12289 -2.94096 D65 3.01451 0.00592 0.00000 0.12366 0.12584 3.14035 D66 -0.24199 -0.00300 0.00000 0.13902 0.14106 -0.10093 Item Value Threshold Converged? Maximum Force 0.048638 0.000450 NO RMS Force 0.008571 0.000300 NO Maximum Displacement 0.255723 0.001800 NO RMS Displacement 0.055573 0.001200 NO Predicted change in Energy= 1.283098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091212 -0.217512 -0.017708 2 6 0 -1.181812 0.513984 -0.642356 3 6 0 -1.288296 1.955547 -0.571093 4 6 0 -0.122874 2.714882 0.029116 5 6 0 0.906417 1.933400 0.756855 6 6 0 0.906012 0.589105 0.754467 7 1 0 -1.710630 -0.027980 -1.415879 8 1 0 -1.616061 2.462391 -1.477548 9 1 0 1.661884 2.517557 1.276692 10 1 0 1.668295 0.012337 1.272928 11 8 0 -0.047254 3.932987 -0.053811 12 8 0 0.079036 -1.433053 -0.133475 13 6 0 -2.381490 1.289448 1.631372 14 1 0 -1.360242 1.248462 2.007208 15 1 0 -3.049867 1.485944 2.487096 16 6 0 -2.661092 2.341799 0.565794 17 1 0 -2.564496 3.398786 0.806521 18 6 0 -3.842193 1.857023 -0.117419 19 1 0 -4.460917 2.443913 -0.787680 20 6 0 -2.857904 0.081564 0.896770 21 1 0 -2.658777 -0.939797 1.196911 22 6 0 -3.896061 0.490705 0.033864 23 1 0 -4.561901 -0.178789 -0.500479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454194 0.000000 3 C 2.541934 1.447246 0.000000 4 C 2.932938 2.533017 1.514942 0.000000 5 C 2.494321 2.886734 2.565288 1.483158 0.000000 6 C 1.497112 2.513119 2.905041 2.470560 1.344297 7 H 2.147863 1.082456 2.196909 3.483141 3.926413 8 H 3.411477 2.163887 1.089028 2.136211 3.411053 9 H 3.497058 3.972865 3.526149 2.186491 1.087290 10 H 2.194183 3.470313 3.989725 3.472622 2.130087 11 O 4.150889 3.650095 2.391242 1.223265 2.359029 12 O 1.232853 2.374795 3.680178 4.156027 3.579141 13 C 3.199339 2.685221 2.547472 3.114552 3.462628 14 H 2.803534 2.755265 2.674469 2.755778 2.677735 15 H 4.234318 3.771977 3.560362 4.014878 4.341214 16 C 3.673531 2.643634 1.823807 2.621024 3.595889 17 H 4.458037 3.511858 2.368427 2.652094 3.767899 18 C 4.287598 3.026044 2.595750 3.819781 4.829026 19 H 5.174008 3.807660 3.217287 4.422578 5.608431 20 C 2.929215 2.316286 2.851333 3.894557 4.197498 21 H 2.930765 2.770886 3.658834 4.599046 4.599948 22 C 3.870544 2.797314 3.051586 4.379946 5.066349 23 H 4.496846 3.453269 3.908562 5.325294 5.995393 6 7 8 9 10 6 C 0.000000 7 H 3.455143 0.000000 8 H 3.853822 2.492929 0.000000 9 H 2.136114 5.010344 4.281799 0.000000 10 H 1.087445 4.318384 4.935066 2.505230 0.000000 11 O 3.569815 4.506808 2.578922 2.587438 4.480496 12 O 2.358273 2.611837 4.455824 4.483446 2.567657 13 C 3.473776 3.386947 3.409847 4.240628 4.261485 14 H 2.672082 3.670096 3.698999 3.358198 3.352492 15 H 4.410817 4.395309 4.327546 4.972916 5.089869 16 C 3.978915 3.232067 2.298234 4.384562 4.966892 17 H 4.465584 4.172635 2.644492 4.342800 5.440780 18 C 4.991318 3.127747 2.678075 5.716180 5.975065 19 H 5.884086 3.750863 2.927365 6.461869 6.908394 20 C 3.800647 2.583909 3.584396 5.148483 4.542330 21 H 3.903976 2.925246 4.451389 5.534236 4.431240 22 C 4.856837 2.673369 3.371989 6.045122 5.720679 23 H 5.662387 2.998407 4.075348 7.011712 6.480497 11 12 13 14 15 11 O 0.000000 12 O 5.368117 0.000000 13 C 3.908555 4.071963 0.000000 14 H 3.630208 3.720829 1.088982 0.000000 15 H 4.632485 5.017765 1.103450 1.772435 0.000000 16 C 3.122169 4.716649 1.523508 2.228289 2.138933 17 H 2.713310 5.587354 2.272262 2.741491 2.592081 18 C 4.326112 5.118681 2.348204 3.323322 2.747540 19 H 4.715542 6.005832 3.392435 4.342199 3.692279 20 C 4.861771 3.461370 1.491842 2.199481 2.130322 21 H 5.668191 3.083642 2.288051 2.670441 2.775203 22 C 5.164331 4.419304 2.341783 3.301313 2.779369 23 H 6.122765 4.821427 3.384479 4.310007 3.739410 16 17 18 19 20 16 C 0.000000 17 H 1.088349 0.000000 18 C 1.448029 2.205269 0.000000 19 H 2.254260 2.655122 1.084670 0.000000 20 C 2.292802 3.331395 2.269285 3.314772 0.000000 21 H 3.341733 4.357132 3.309099 4.316920 1.083012 22 C 2.287935 3.290441 1.375722 2.192947 1.410593 23 H 3.332172 4.300804 2.192998 2.640311 2.218940 21 22 23 21 H 0.000000 22 C 2.220334 0.000000 23 H 2.661230 1.084936 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138893 -1.489615 -0.275380 2 6 0 0.070891 -0.723012 -0.896968 3 6 0 0.009850 0.721043 -0.822814 4 6 0 1.199435 1.442230 -0.222960 5 6 0 2.204741 0.627393 0.501719 6 6 0 2.162103 -0.716219 0.496788 7 1 0 -0.475832 -1.246597 -1.670703 8 1 0 -0.303168 1.239689 -1.727805 9 1 0 2.978951 1.186522 1.021500 10 1 0 2.906654 -1.317651 1.012986 11 8 0 1.313161 2.657518 -0.303698 12 8 0 1.270701 -2.709676 -0.393708 13 6 0 -1.100480 0.085342 1.380062 14 1 0 -0.080470 0.011568 1.754252 15 1 0 -1.761091 0.301075 2.237181 16 6 0 -1.348456 1.148020 0.316907 17 1 0 -1.218348 2.200983 0.559486 18 6 0 -2.545210 0.701909 -0.365407 19 1 0 -3.146180 1.309243 -1.033606 20 6 0 -1.615686 -1.105555 0.643908 21 1 0 -1.448301 -2.133247 0.941810 22 6 0 -2.641750 -0.662333 -0.216628 23 1 0 -3.329080 -1.309544 -0.751214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1341277 0.9111551 0.6002814 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 773.5218689162 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= 215 RedAO= T EigKep= 6.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.002142 -0.000758 0.014806 Ang= -1.72 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=274794688. 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) = -575.528813070 A.U. after 14 cycles NFock= 14 Conv=0.95D-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 0.007390689 -0.000582247 -0.001317972 2 6 -0.015011769 -0.007765340 0.008481865 3 6 -0.006766724 0.009135572 0.004633301 4 6 0.000553343 -0.000538990 -0.000553041 5 6 0.000100518 0.000583121 0.000208421 6 6 0.000122713 -0.001068046 0.000114893 7 1 0.002424716 0.000094506 -0.002671984 8 1 0.001071208 -0.000634119 -0.000885621 9 1 0.000152642 -0.000016598 -0.000149457 10 1 0.000027976 -0.000082046 -0.000095558 11 8 0.000159528 0.000009837 -0.000221873 12 8 -0.001181037 0.000052480 0.000694869 13 6 -0.008175613 0.004101482 0.010022173 14 1 -0.000159291 -0.000011321 0.000188691 15 1 0.000360086 -0.000315264 0.000003536 16 6 0.013078373 0.002368705 -0.005817707 17 1 -0.000014688 0.000123717 -0.000178843 18 6 -0.002882369 -0.001957314 -0.000810265 19 1 0.000389219 0.000652096 0.000191262 20 6 0.019887299 -0.004359361 -0.011144237 21 1 -0.001048872 -0.000565739 0.001294271 22 6 -0.010132763 0.001113203 -0.002574411 23 1 -0.000345187 -0.000338334 0.000587687 ------------------------------------------------------------------- Cartesian Forces: Max 0.019887299 RMS 0.004884349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013211580 RMS 0.002797837 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05144 0.00433 0.00619 0.00937 0.01067 Eigenvalues --- 0.01212 0.01481 0.01763 0.02078 0.02188 Eigenvalues --- 0.02248 0.02421 0.03229 0.03521 0.03999 Eigenvalues --- 0.04187 0.04400 0.04521 0.05173 0.05387 Eigenvalues --- 0.06331 0.06400 0.06598 0.07291 0.08934 Eigenvalues --- 0.09718 0.10205 0.10507 0.10729 0.11161 Eigenvalues --- 0.11725 0.14672 0.15208 0.18496 0.19958 Eigenvalues --- 0.20530 0.20616 0.22092 0.22551 0.23725 Eigenvalues --- 0.25174 0.25975 0.28838 0.29000 0.30256 Eigenvalues --- 0.31623 0.33192 0.34621 0.34861 0.35364 Eigenvalues --- 0.35526 0.35999 0.36177 0.36260 0.36323 Eigenvalues --- 0.36628 0.36811 0.37239 0.42512 0.56322 Eigenvalues --- 0.56663 0.80980 0.83073 Eigenvectors required to have negative eigenvalues: R8 D44 D52 D4 D63 1 -0.39123 0.24337 -0.22209 -0.20406 0.20361 R4 D46 D54 D12 R23 1 0.18832 0.17880 -0.17623 0.17613 0.16294 RFO step: Lambda0=1.169203450D-02 Lambda=-2.99034587D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05044817 RMS(Int)= 0.00175077 Iteration 2 RMS(Cart)= 0.00166221 RMS(Int)= 0.00108557 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00108557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74803 0.00446 0.00000 -0.01526 -0.01467 2.73335 R2 2.82913 -0.00010 0.00000 0.00353 0.00345 2.83258 R3 2.32975 -0.00028 0.00000 0.00599 0.00599 2.33574 R4 2.73490 0.00733 0.00000 -0.04526 -0.04462 2.69028 R5 2.04555 0.00068 0.00000 -0.00188 -0.00188 2.04366 R6 2.86283 0.00003 0.00000 0.00160 0.00164 2.86446 R7 2.05796 0.00012 0.00000 -0.00151 -0.00151 2.05646 R8 3.44650 -0.01321 0.00000 0.11060 0.11060 3.55709 R9 2.80276 0.00088 0.00000 -0.00192 -0.00250 2.80026 R10 2.31164 0.00003 0.00000 0.00027 0.00027 2.31191 R11 2.54035 0.00132 0.00000 0.00004 -0.00058 2.53977 R12 2.05468 0.00003 0.00000 -0.00017 -0.00017 2.05450 R13 2.05497 0.00002 0.00000 -0.00004 -0.00004 2.05494 R14 2.05788 -0.00008 0.00000 -0.00096 -0.00096 2.05692 R15 2.08522 -0.00027 0.00000 0.00169 0.00169 2.08690 R16 2.87901 0.00064 0.00000 0.00113 0.00047 2.87948 R17 2.81917 0.00478 0.00000 -0.00271 -0.00211 2.81706 R18 2.05668 0.00008 0.00000 -0.00080 -0.00080 2.05588 R19 2.73638 0.00383 0.00000 -0.02580 -0.02638 2.71000 R20 2.04973 0.00001 0.00000 0.00033 0.00033 2.05006 R21 2.59974 0.00030 0.00000 0.02981 0.02981 2.62955 R22 2.04660 0.00070 0.00000 -0.00130 -0.00130 2.04530 R23 2.66563 0.00803 0.00000 -0.03426 -0.03359 2.63205 R24 2.05023 0.00013 0.00000 -0.00027 -0.00027 2.04996 A1 2.03766 0.00058 0.00000 -0.00638 -0.00517 2.03248 A2 2.16421 -0.00094 0.00000 0.00744 0.00681 2.17102 A3 2.08021 0.00038 0.00000 -0.00158 -0.00222 2.07799 A4 2.13540 -0.00247 0.00000 0.01508 0.01200 2.14740 A5 2.00588 0.00011 0.00000 0.02104 0.01505 2.02093 A6 2.09204 0.00136 0.00000 0.01846 0.01245 2.10449 A7 2.05124 0.00071 0.00000 -0.00213 -0.00115 2.05009 A8 2.03168 0.00143 0.00000 0.01293 0.01297 2.04466 A9 1.87238 -0.00912 0.00000 0.03593 0.03580 1.90817 A10 1.90501 -0.00134 0.00000 0.00927 0.00815 1.91316 A11 1.79869 0.00655 0.00000 -0.02436 -0.02477 1.77392 A12 1.76577 0.00229 0.00000 -0.04192 -0.04187 1.72391 A13 2.05350 0.00007 0.00000 -0.00269 -0.00256 2.05093 A14 2.11743 0.00002 0.00000 -0.00189 -0.00197 2.11546 A15 2.11185 -0.00009 0.00000 0.00481 0.00473 2.11658 A16 2.12448 0.00095 0.00000 -0.00505 -0.00561 2.11887 A17 2.01939 -0.00044 0.00000 0.00129 0.00156 2.02095 A18 2.13924 -0.00050 0.00000 0.00371 0.00399 2.14323 A19 2.14111 0.00050 0.00000 -0.00091 -0.00096 2.14016 A20 2.01204 -0.00034 0.00000 0.00003 0.00006 2.01210 A21 2.12861 -0.00015 0.00000 0.00108 0.00110 2.12970 A22 1.88294 -0.00071 0.00000 -0.00620 -0.00619 1.87674 A23 2.02583 -0.00014 0.00000 0.00716 0.00741 2.03325 A24 2.02523 -0.00196 0.00000 0.00197 0.00141 2.02664 A25 1.88413 0.00221 0.00000 -0.01630 -0.01665 1.86748 A26 1.90987 0.00384 0.00000 -0.01094 -0.01055 1.89932 A27 1.72769 -0.00274 0.00000 0.02356 0.02341 1.75110 A28 1.72295 -0.00577 0.00000 0.02545 0.02566 1.74861 A29 1.85121 0.00639 0.00000 -0.04136 -0.04162 1.80959 A30 1.82238 -0.00297 0.00000 -0.00072 -0.00044 1.82194 A31 2.09422 0.00001 0.00000 0.01222 0.01282 2.10703 A32 1.82188 0.00208 0.00000 0.00262 0.00166 1.82354 A33 2.09658 -0.00113 0.00000 0.00274 0.00248 2.09905 A34 2.18424 -0.00007 0.00000 -0.00987 -0.00957 2.17467 A35 1.88867 -0.00013 0.00000 0.01201 0.01135 1.90002 A36 2.19321 -0.00011 0.00000 -0.00163 -0.00127 2.19194 A37 2.17534 -0.00058 0.00000 0.00948 0.00447 2.17981 A38 1.87697 -0.00026 0.00000 0.01570 0.01282 1.88979 A39 2.18755 -0.00016 0.00000 0.02128 0.01662 2.20416 A40 1.90341 -0.00170 0.00000 -0.00064 -0.00014 1.90327 A41 2.19289 0.00113 0.00000 -0.00190 -0.00225 2.19063 A42 2.18215 0.00027 0.00000 0.00405 0.00376 2.18591 D1 0.03684 0.00093 0.00000 -0.05806 -0.05828 -0.02144 D2 2.84334 -0.00203 0.00000 0.12284 0.12312 2.96646 D3 -3.05352 0.00062 0.00000 -0.04596 -0.04627 -3.09979 D4 -0.24702 -0.00234 0.00000 0.13494 0.13513 -0.11189 D5 -0.13280 0.00020 0.00000 0.03155 0.03137 -0.10144 D6 3.06510 -0.00004 0.00000 0.02750 0.02729 3.09239 D7 2.96014 0.00045 0.00000 0.02035 0.02032 2.98046 D8 -0.12514 0.00021 0.00000 0.01630 0.01624 -0.10890 D9 0.13557 -0.00197 0.00000 0.05656 0.05678 0.19235 D10 2.44298 -0.00167 0.00000 0.08392 0.08404 2.52702 D11 -1.87853 -0.00412 0.00000 0.06281 0.06307 -1.81546 D12 -2.65497 0.00140 0.00000 -0.13339 -0.13347 -2.78845 D13 -0.34756 0.00171 0.00000 -0.10602 -0.10621 -0.45378 D14 1.61411 -0.00075 0.00000 -0.12714 -0.12718 1.48693 D15 -0.22162 0.00196 0.00000 -0.02713 -0.02705 -0.24866 D16 2.95026 0.00194 0.00000 -0.03589 -0.03585 2.91441 D17 -2.58456 0.00053 0.00000 -0.05478 -0.05495 -2.63951 D18 0.58732 0.00051 0.00000 -0.06354 -0.06376 0.52356 D19 1.83249 -0.00439 0.00000 -0.00073 -0.00065 1.83183 D20 -1.27882 -0.00441 0.00000 -0.00949 -0.00945 -1.28828 D21 0.71593 0.00022 0.00000 0.01410 0.01424 0.73017 D22 2.89372 0.00006 0.00000 0.02331 0.02352 2.91724 D23 -1.15845 0.00056 0.00000 0.00342 0.00431 -1.15414 D24 -1.46016 0.00041 0.00000 0.01183 0.01156 -1.44860 D25 0.71763 0.00024 0.00000 0.02104 0.02084 0.73847 D26 2.94865 0.00075 0.00000 0.00115 0.00163 2.95028 D27 2.85264 -0.00097 0.00000 0.02355 0.02286 2.87550 D28 -1.25275 -0.00113 0.00000 0.03275 0.03214 -1.22062 D29 0.97827 -0.00062 0.00000 0.01287 0.01293 0.99119 D30 0.13810 -0.00093 0.00000 0.00193 0.00181 0.13990 D31 -3.01692 -0.00055 0.00000 -0.00186 -0.00203 -3.01894 D32 -3.03368 -0.00090 0.00000 0.01054 0.01049 -3.02319 D33 0.09450 -0.00053 0.00000 0.00675 0.00666 0.10115 D34 0.04189 -0.00005 0.00000 -0.00513 -0.00533 0.03656 D35 3.12346 0.00021 0.00000 -0.00085 -0.00101 3.12245 D36 -3.08536 -0.00045 0.00000 -0.00106 -0.00119 -3.08655 D37 -0.00378 -0.00020 0.00000 0.00322 0.00312 -0.00067 D38 0.88054 0.00332 0.00000 -0.05293 -0.05277 0.82777 D39 -1.11464 -0.00049 0.00000 -0.02512 -0.02507 -1.13971 D40 2.75533 -0.00116 0.00000 -0.04500 -0.04452 2.71081 D41 2.99575 0.00400 0.00000 -0.06868 -0.06858 2.92717 D42 1.00057 0.00019 0.00000 -0.04087 -0.04089 0.95968 D43 -1.41265 -0.00048 0.00000 -0.06075 -0.06033 -1.47298 D44 -1.29939 0.00776 0.00000 -0.07585 -0.07576 -1.37515 D45 2.98861 0.00394 0.00000 -0.04803 -0.04806 2.94055 D46 0.57539 0.00328 0.00000 -0.06791 -0.06751 0.50789 D47 0.72555 0.00204 0.00000 -0.11005 -0.10972 0.61583 D48 -2.71496 -0.00131 0.00000 0.04947 0.04967 -2.66529 D49 -1.40943 0.00133 0.00000 -0.09448 -0.09418 -1.50361 D50 1.43325 -0.00202 0.00000 0.06504 0.06521 1.49846 D51 2.90590 -0.00112 0.00000 -0.08352 -0.08271 2.82319 D52 -0.53460 -0.00447 0.00000 0.07600 0.07668 -0.45792 D53 -1.59030 -0.00598 0.00000 0.06109 0.06117 -1.52914 D54 1.36264 -0.00769 0.00000 0.06406 0.06418 1.42682 D55 2.89260 0.00055 0.00000 0.03293 0.03295 2.92555 D56 -0.43764 -0.00116 0.00000 0.03591 0.03597 -0.40168 D57 0.48060 -0.00070 0.00000 0.00812 0.00827 0.48887 D58 -2.84964 -0.00241 0.00000 0.01110 0.01129 -2.83835 D59 0.09391 -0.00290 0.00000 0.01798 0.01784 0.11175 D60 -2.94723 0.00032 0.00000 0.00174 0.00197 -2.94527 D61 3.04564 -0.00462 0.00000 0.01987 0.01977 3.06541 D62 0.00449 -0.00140 0.00000 0.00362 0.00391 0.00840 D63 0.30032 0.00483 0.00000 -0.06303 -0.06305 0.23727 D64 -2.94096 0.00170 0.00000 -0.04733 -0.04766 -2.98862 D65 3.14035 0.00136 0.00000 0.09534 0.09652 -3.04632 D66 -0.10093 -0.00177 0.00000 0.11104 0.11191 0.01098 Item Value Threshold Converged? Maximum Force 0.013212 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.208043 0.001800 NO RMS Displacement 0.050834 0.001200 NO Predicted change in Energy= 5.353797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043878 -0.204937 -0.075014 2 6 0 -1.098560 0.537076 -0.730162 3 6 0 -1.246753 1.947655 -0.607536 4 6 0 -0.109383 2.716795 0.034716 5 6 0 0.913284 1.937927 0.771843 6 6 0 0.929538 0.594473 0.737525 7 1 0 -1.690804 -0.018287 -1.444567 8 1 0 -1.604680 2.487266 -1.482153 9 1 0 1.648328 2.521960 1.320125 10 1 0 1.685594 0.013421 1.260260 11 8 0 -0.051013 3.936892 -0.033730 12 8 0 0.133539 -1.421989 -0.197707 13 6 0 -2.411087 1.284050 1.647151 14 1 0 -1.388130 1.205757 2.010754 15 1 0 -3.050857 1.547161 2.507988 16 6 0 -2.670120 2.325029 0.564980 17 1 0 -2.555515 3.386186 0.775679 18 6 0 -3.834287 1.846110 -0.121979 19 1 0 -4.416226 2.428924 -0.828068 20 6 0 -2.967996 0.068625 0.987715 21 1 0 -2.747255 -0.950064 1.279214 22 6 0 -3.940694 0.472957 0.076497 23 1 0 -4.614481 -0.190284 -0.455386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446429 0.000000 3 C 2.522725 1.423634 0.000000 4 C 2.924525 2.512903 1.515808 0.000000 5 C 2.495033 2.875051 2.562916 1.481836 0.000000 6 C 1.498937 2.504113 2.894224 2.465268 1.343991 7 H 2.150089 1.081460 2.182368 3.488530 3.939609 8 H 3.415274 2.150555 1.088230 2.142309 3.423800 9 H 3.499420 3.960913 3.525223 2.186272 1.087197 10 H 2.195839 3.462298 3.978516 3.468736 2.130432 11 O 4.142041 3.625068 2.390839 1.223409 2.361075 12 O 1.236020 2.374765 3.664378 4.152416 3.582885 13 C 3.284298 2.816437 2.622910 3.154448 3.499309 14 H 2.854382 2.836125 2.725040 2.796990 2.714310 15 H 4.334013 3.913738 3.622385 4.017136 4.345263 16 C 3.702359 2.709976 1.882333 2.644245 3.610183 17 H 4.464097 3.536623 2.386527 2.642096 3.758994 18 C 4.310011 3.093163 2.634655 3.828518 4.831850 19 H 5.159626 3.820417 3.213380 4.401836 5.586096 20 C 3.123251 2.581731 3.006369 4.011568 4.313377 21 H 3.114065 2.994558 3.769365 4.685403 4.690146 22 C 3.958241 2.955087 3.146419 4.440214 5.117689 23 H 4.586427 3.600868 3.991932 5.383977 6.049095 6 7 8 9 10 6 C 0.000000 7 H 3.464563 0.000000 8 H 3.864181 2.507314 0.000000 9 H 2.138057 5.024558 4.293719 0.000000 10 H 1.087426 4.326334 4.946376 2.509530 0.000000 11 O 3.567644 4.508084 2.571619 2.592821 4.481500 12 O 2.361015 2.617875 4.466931 4.489224 2.568062 13 C 3.530257 3.431270 3.448269 4.256550 4.306621 14 H 2.714104 3.678198 3.726869 3.380745 3.381226 15 H 4.459338 4.463526 4.347004 4.944046 5.132558 16 C 3.997766 3.238590 2.313490 4.388396 4.979879 17 H 4.465502 4.155436 2.609587 4.326154 5.440347 18 C 4.999937 3.133645 2.689294 5.709247 5.978162 19 H 5.864596 3.714409 2.887217 6.434454 6.886797 20 C 3.940797 2.748594 3.716006 5.238301 4.661891 21 H 4.024653 3.066477 4.554763 5.601587 4.536389 22 C 4.916389 2.759884 3.455979 6.081299 5.767806 23 H 5.724947 3.091269 4.157213 7.052055 6.532678 11 12 13 14 15 11 O 0.000000 12 O 5.364565 0.000000 13 C 3.928471 4.147442 0.000000 14 H 3.664273 3.754707 1.088476 0.000000 15 H 4.601109 5.126111 1.104342 1.768745 0.000000 16 C 3.133094 4.741554 1.523755 2.233054 2.127280 17 H 2.689043 5.594375 2.280197 2.764502 2.574543 18 C 4.323461 5.140997 2.339065 3.307912 2.760409 19 H 4.686152 5.993934 3.384970 4.327171 3.710930 20 C 4.951326 3.639598 1.490726 2.199012 2.122302 21 H 5.733750 3.271542 2.289029 2.651403 2.799677 22 C 5.209666 4.501709 2.337632 3.285412 2.803189 23 H 6.167383 4.911943 3.383676 4.294195 3.774284 16 17 18 19 20 16 C 0.000000 17 H 1.087926 0.000000 18 C 1.434071 2.193828 0.000000 19 H 2.236126 2.636398 1.084844 0.000000 20 C 2.314907 3.349822 2.267450 3.311412 0.000000 21 H 3.352956 4.369597 3.311128 4.317830 1.082324 22 C 2.298509 3.300678 1.391497 2.206847 1.392819 23 H 3.338934 4.306506 2.206074 2.653007 2.204651 21 22 23 21 H 0.000000 22 C 2.212648 0.000000 23 H 2.659442 1.084793 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180177 -1.487045 -0.287504 2 6 0 0.165382 -0.713523 -0.968687 3 6 0 0.066094 0.702541 -0.860806 4 6 0 1.218446 1.436029 -0.203726 5 6 0 2.198397 0.627579 0.559126 6 6 0 2.166646 -0.715846 0.536476 7 1 0 -0.433219 -1.253683 -1.689424 8 1 0 -0.255776 1.246692 -1.746551 9 1 0 2.943800 1.189727 1.116227 10 1 0 2.891345 -1.318968 1.078278 11 8 0 1.322201 2.652555 -0.281368 12 8 0 1.315670 -2.710769 -0.396537 13 6 0 -1.163132 0.101927 1.377034 14 1 0 -0.150602 -0.009853 1.760526 15 1 0 -1.808822 0.395765 2.223389 16 6 0 -1.364191 1.141642 0.281408 17 1 0 -1.215180 2.199860 0.485256 18 6 0 -2.531983 0.698731 -0.423327 19 1 0 -3.079244 1.295666 -1.145173 20 6 0 -1.751338 -1.098611 0.717500 21 1 0 -1.573063 -2.121889 1.021712 22 6 0 -2.691689 -0.667827 -0.215297 23 1 0 -3.379056 -1.311186 -0.754177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236050 0.8795934 0.5911677 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.7172948909 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= 215 RedAO= T EigKep= 6.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.001776 0.008709 0.000445 Ang= 1.02 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=274794688. 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) = -575.522430223 A.U. after 14 cycles NFock= 14 Conv=0.97D-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 0.006659098 -0.001249935 0.000622800 2 6 -0.011164392 -0.005081390 0.005628638 3 6 0.002282783 0.005460905 -0.000890806 4 6 -0.000004503 -0.000179484 -0.000421102 5 6 -0.000040554 0.000741011 0.000301937 6 6 0.000168745 -0.001306665 -0.000173241 7 1 0.001425264 -0.000371470 -0.003079790 8 1 -0.000349077 -0.000150246 -0.000078849 9 1 0.000096021 -0.000071758 -0.000018224 10 1 0.000019156 -0.000042040 -0.000028395 11 8 0.000073400 0.000108035 -0.000006240 12 8 -0.001435232 0.001355889 0.000441823 13 6 -0.003202807 0.002871277 0.005279262 14 1 0.000677399 -0.000193870 -0.000029414 15 1 0.000588448 -0.000173074 -0.000095952 16 6 -0.000649878 0.001263066 -0.000563138 17 1 0.000718864 -0.000099715 -0.000184051 18 6 0.000205765 0.001788277 -0.000515752 19 1 -0.000282121 0.000088444 0.000222049 20 6 0.011545348 -0.003505579 -0.006970064 21 1 -0.001993535 -0.000622984 0.002158107 22 6 -0.005022116 -0.000534563 -0.001862653 23 1 -0.000316076 -0.000094132 0.000263054 ------------------------------------------------------------------- Cartesian Forces: Max 0.011545348 RMS 0.002871526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005568376 RMS 0.001518967 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03375 0.00428 0.00629 0.00925 0.01079 Eigenvalues --- 0.01375 0.01478 0.01844 0.02061 0.02198 Eigenvalues --- 0.02255 0.02405 0.03216 0.03495 0.03924 Eigenvalues --- 0.04186 0.04369 0.04504 0.05028 0.05380 Eigenvalues --- 0.06238 0.06359 0.06446 0.07218 0.08478 Eigenvalues --- 0.09142 0.10162 0.10496 0.10685 0.11134 Eigenvalues --- 0.11699 0.14666 0.15185 0.18487 0.19915 Eigenvalues --- 0.20481 0.20607 0.22079 0.22546 0.23696 Eigenvalues --- 0.25159 0.25918 0.28808 0.28980 0.30250 Eigenvalues --- 0.31619 0.33184 0.34594 0.34859 0.35353 Eigenvalues --- 0.35527 0.36006 0.36176 0.36258 0.36313 Eigenvalues --- 0.36627 0.36808 0.37209 0.42461 0.56326 Eigenvalues --- 0.56656 0.80984 0.83073 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D63 D4 1 -0.47409 -0.23603 0.22610 0.20161 -0.19598 D46 D12 D10 R4 D50 1 0.18893 0.18209 -0.18133 0.16312 -0.16069 RFO step: Lambda0=3.428566615D-03 Lambda=-2.24897836D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02806466 RMS(Int)= 0.00399869 Iteration 2 RMS(Cart)= 0.00874146 RMS(Int)= 0.00043879 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00043875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73335 0.00410 0.00000 0.01571 0.01576 2.74911 R2 2.83258 -0.00043 0.00000 -0.00315 -0.00342 2.82916 R3 2.33574 -0.00159 0.00000 -0.00178 -0.00178 2.33396 R4 2.69028 0.00480 0.00000 -0.02739 -0.02708 2.66320 R5 2.04366 0.00144 0.00000 0.00339 0.00339 2.04705 R6 2.86446 0.00005 0.00000 -0.01946 -0.01920 2.84526 R7 2.05646 0.00010 0.00000 -0.00445 -0.00445 2.05201 R8 3.55709 -0.00299 0.00000 0.24400 0.24400 3.80110 R9 2.80026 0.00073 0.00000 0.00382 0.00376 2.80403 R10 2.31191 0.00011 0.00000 0.00232 0.00232 2.31423 R11 2.53977 0.00111 0.00000 0.00046 0.00015 2.53993 R12 2.05450 0.00002 0.00000 -0.00017 -0.00017 2.05434 R13 2.05494 0.00002 0.00000 -0.00012 -0.00012 2.05482 R14 2.05692 0.00064 0.00000 0.00114 0.00114 2.05806 R15 2.08690 -0.00046 0.00000 0.00009 0.00009 2.08699 R16 2.87948 0.00077 0.00000 -0.00706 -0.00700 2.87248 R17 2.81706 0.00303 0.00000 0.00716 0.00693 2.82400 R18 2.05588 -0.00006 0.00000 -0.00317 -0.00317 2.05272 R19 2.71000 0.00057 0.00000 -0.04213 -0.04195 2.66805 R20 2.05006 0.00005 0.00000 0.00033 0.00033 2.05039 R21 2.62955 0.00166 0.00000 0.02489 0.02500 2.65455 R22 2.04530 0.00076 0.00000 0.00176 0.00176 2.04705 R23 2.63205 0.00447 0.00000 -0.01442 -0.01455 2.61750 R24 2.04996 0.00013 0.00000 0.00004 0.00004 2.05001 A1 2.03248 0.00082 0.00000 0.00259 0.00268 2.03516 A2 2.17102 -0.00134 0.00000 -0.00721 -0.00727 2.16375 A3 2.07799 0.00054 0.00000 0.00496 0.00491 2.08290 A4 2.14740 -0.00218 0.00000 -0.00888 -0.00870 2.13870 A5 2.02093 0.00063 0.00000 0.00412 0.00324 2.02417 A6 2.10449 0.00125 0.00000 0.01286 0.01200 2.11649 A7 2.05009 0.00065 0.00000 0.01482 0.01412 2.06421 A8 2.04466 0.00097 0.00000 0.03139 0.02938 2.07403 A9 1.90817 -0.00557 0.00000 -0.01256 -0.01231 1.89586 A10 1.91316 -0.00060 0.00000 0.02824 0.02585 1.93901 A11 1.77392 0.00341 0.00000 -0.02812 -0.02806 1.74586 A12 1.72391 0.00126 0.00000 -0.06001 -0.05934 1.66456 A13 2.05093 0.00024 0.00000 -0.00259 -0.00208 2.04885 A14 2.11546 -0.00004 0.00000 0.00551 0.00522 2.12068 A15 2.11658 -0.00020 0.00000 -0.00267 -0.00296 2.11362 A16 2.11887 0.00065 0.00000 -0.00107 -0.00116 2.11772 A17 2.02095 -0.00023 0.00000 0.00022 0.00023 2.02118 A18 2.14323 -0.00041 0.00000 0.00064 0.00064 2.14387 A19 2.14016 0.00013 0.00000 -0.00371 -0.00401 2.13614 A20 2.01210 -0.00010 0.00000 0.00133 0.00144 2.01354 A21 2.12970 -0.00002 0.00000 0.00305 0.00316 2.13286 A22 1.87674 -0.00030 0.00000 -0.00771 -0.00777 1.86897 A23 2.03325 0.00031 0.00000 0.00429 0.00435 2.03759 A24 2.02664 -0.00101 0.00000 -0.00504 -0.00487 2.02177 A25 1.86748 0.00064 0.00000 -0.00493 -0.00481 1.86267 A26 1.89932 0.00186 0.00000 0.00054 0.00049 1.89982 A27 1.75110 -0.00125 0.00000 0.01356 0.01319 1.76430 A28 1.74861 -0.00407 0.00000 -0.03030 -0.03004 1.71857 A29 1.80959 0.00324 0.00000 -0.03707 -0.03655 1.77304 A30 1.82194 -0.00101 0.00000 -0.02388 -0.02364 1.79830 A31 2.10703 -0.00004 0.00000 0.01879 0.01679 2.12383 A32 1.82354 0.00174 0.00000 0.01698 0.01577 1.83931 A33 2.09905 -0.00076 0.00000 0.03099 0.02955 2.12861 A34 2.17467 0.00053 0.00000 0.00264 0.00266 2.17733 A35 1.90002 -0.00020 0.00000 0.00665 0.00661 1.90663 A36 2.19194 -0.00045 0.00000 -0.00823 -0.00824 2.18370 A37 2.17981 0.00000 0.00000 -0.00028 -0.00025 2.17956 A38 1.88979 -0.00035 0.00000 0.00263 0.00172 1.89151 A39 2.20416 0.00005 0.00000 0.00327 0.00330 2.20747 A40 1.90327 -0.00075 0.00000 0.00098 0.00067 1.90394 A41 2.19063 0.00045 0.00000 -0.00381 -0.00368 2.18695 A42 2.18591 0.00018 0.00000 0.00362 0.00375 2.18966 D1 -0.02144 0.00073 0.00000 -0.02000 -0.01991 -0.04136 D2 2.96646 -0.00139 0.00000 0.04091 0.04080 3.00726 D3 -3.09979 0.00042 0.00000 -0.02651 -0.02639 -3.12618 D4 -0.11189 -0.00170 0.00000 0.03440 0.03433 -0.07756 D5 -0.10144 0.00024 0.00000 0.03067 0.03069 -0.07074 D6 3.09239 -0.00005 0.00000 0.01622 0.01623 3.10862 D7 2.98046 0.00046 0.00000 0.03636 0.03639 3.01685 D8 -0.10890 0.00017 0.00000 0.02191 0.02193 -0.08698 D9 0.19235 -0.00151 0.00000 0.00853 0.00822 0.20058 D10 2.52702 -0.00055 0.00000 0.11109 0.11166 2.63868 D11 -1.81546 -0.00222 0.00000 0.04477 0.04468 -1.77078 D12 -2.78845 0.00078 0.00000 -0.05433 -0.05477 -2.84322 D13 -0.45378 0.00174 0.00000 0.04823 0.04867 -0.40511 D14 1.48693 0.00007 0.00000 -0.01809 -0.01832 1.46861 D15 -0.24866 0.00137 0.00000 -0.00306 -0.00286 -0.25152 D16 2.91441 0.00148 0.00000 -0.01618 -0.01597 2.89844 D17 -2.63951 -0.00016 0.00000 -0.10034 -0.10082 -2.74033 D18 0.52356 -0.00004 0.00000 -0.11346 -0.11393 0.40963 D19 1.83183 -0.00279 0.00000 -0.03087 -0.03077 1.80107 D20 -1.28828 -0.00268 0.00000 -0.04399 -0.04388 -1.33215 D21 0.73017 0.00028 0.00000 -0.00547 -0.00556 0.72461 D22 2.91724 -0.00022 0.00000 -0.01223 -0.01213 2.90511 D23 -1.15414 0.00003 0.00000 -0.00717 -0.00701 -1.16114 D24 -1.44860 0.00033 0.00000 -0.00054 -0.00066 -1.44926 D25 0.73847 -0.00018 0.00000 -0.00729 -0.00722 0.73124 D26 2.95028 0.00007 0.00000 -0.00223 -0.00211 2.94817 D27 2.87550 -0.00026 0.00000 -0.00603 -0.00626 2.86924 D28 -1.22062 -0.00076 0.00000 -0.01278 -0.01283 -1.23344 D29 0.99119 -0.00051 0.00000 -0.00772 -0.00771 0.98348 D30 0.13990 -0.00062 0.00000 0.01021 0.01020 0.15010 D31 -3.01894 -0.00032 0.00000 -0.00286 -0.00285 -3.02179 D32 -3.02319 -0.00074 0.00000 0.02345 0.02336 -2.99983 D33 0.10115 -0.00043 0.00000 0.01037 0.01032 0.11147 D34 0.03656 -0.00011 0.00000 -0.02615 -0.02614 0.01042 D35 3.12245 0.00019 0.00000 -0.01080 -0.01077 3.11168 D36 -3.08655 -0.00044 0.00000 -0.01213 -0.01216 -3.09872 D37 -0.00067 -0.00014 0.00000 0.00322 0.00321 0.00255 D38 0.82777 0.00119 0.00000 -0.02328 -0.02333 0.80445 D39 -1.13971 0.00011 0.00000 0.03634 0.03649 -1.10323 D40 2.71081 -0.00075 0.00000 -0.05414 -0.05442 2.65639 D41 2.92717 0.00149 0.00000 -0.03418 -0.03419 2.89298 D42 0.95968 0.00041 0.00000 0.02543 0.02562 0.98531 D43 -1.47298 -0.00045 0.00000 -0.06504 -0.06528 -1.53826 D44 -1.37515 0.00323 0.00000 -0.02963 -0.02982 -1.40497 D45 2.94055 0.00214 0.00000 0.02999 0.02999 2.97054 D46 0.50789 0.00128 0.00000 -0.06049 -0.06091 0.44698 D47 0.61583 0.00165 0.00000 0.01071 0.01076 0.62659 D48 -2.66529 -0.00056 0.00000 0.05234 0.05228 -2.61301 D49 -1.50361 0.00129 0.00000 0.02395 0.02393 -1.47969 D50 1.49846 -0.00092 0.00000 0.06559 0.06545 1.56390 D51 2.82319 0.00051 0.00000 0.02324 0.02323 2.84642 D52 -0.45792 -0.00169 0.00000 0.06487 0.06475 -0.39317 D53 -1.52914 -0.00362 0.00000 0.00225 0.00237 -1.52676 D54 1.42682 -0.00433 0.00000 0.00727 0.00731 1.43413 D55 2.92555 0.00055 0.00000 0.03746 0.03780 2.96335 D56 -0.40168 -0.00015 0.00000 0.04248 0.04274 -0.35894 D57 0.48887 -0.00066 0.00000 -0.04640 -0.04697 0.44190 D58 -2.83835 -0.00137 0.00000 -0.04138 -0.04203 -2.88039 D59 0.11175 -0.00164 0.00000 -0.00319 -0.00312 0.10863 D60 -2.94527 -0.00028 0.00000 -0.01330 -0.01320 -2.95846 D61 3.06541 -0.00222 0.00000 0.00336 0.00330 3.06871 D62 0.00840 -0.00086 0.00000 -0.00674 -0.00678 0.00162 D63 0.23727 0.00221 0.00000 -0.04072 -0.04071 0.19656 D64 -2.98862 0.00087 0.00000 -0.03109 -0.03106 -3.01968 D65 -3.04632 -0.00004 0.00000 0.00129 0.00129 -3.04503 D66 0.01098 -0.00138 0.00000 0.01092 0.01094 0.02192 Item Value Threshold Converged? Maximum Force 0.005568 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.105056 0.001800 NO RMS Displacement 0.030063 0.001200 NO Predicted change in Energy= 6.604109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026995 -0.199936 -0.076327 2 6 0 -1.059901 0.544704 -0.779867 3 6 0 -1.199539 1.942205 -0.663129 4 6 0 -0.094329 2.715946 0.005314 5 6 0 0.905969 1.943673 0.782964 6 6 0 0.932001 0.600279 0.749122 7 1 0 -1.666075 -0.024860 -1.473833 8 1 0 -1.616836 2.498286 -1.497252 9 1 0 1.622979 2.533058 1.348939 10 1 0 1.675541 0.021239 1.291544 11 8 0 -0.025095 3.935679 -0.079490 12 8 0 0.129251 -1.421398 -0.171403 13 6 0 -2.413202 1.272096 1.646593 14 1 0 -1.376966 1.182936 1.969638 15 1 0 -3.010639 1.527386 2.539661 16 6 0 -2.714800 2.333052 0.600662 17 1 0 -2.565021 3.390189 0.800583 18 6 0 -3.844576 1.857718 -0.100087 19 1 0 -4.421619 2.440023 -0.810866 20 6 0 -3.001469 0.058527 1.002848 21 1 0 -2.781428 -0.962786 1.289101 22 6 0 -3.953567 0.469456 0.084586 23 1 0 -4.625118 -0.184769 -0.461155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454768 0.000000 3 C 2.511566 1.409303 0.000000 4 C 2.917801 2.502624 1.505649 0.000000 5 C 2.490756 2.874752 2.554281 1.483827 0.000000 6 C 1.497125 2.511687 2.887678 2.466303 1.344073 7 H 2.161078 1.083254 2.178128 3.488592 3.947615 8 H 3.439044 2.154368 1.085875 2.150141 3.445508 9 H 3.496148 3.960203 3.516267 2.188133 1.087108 10 H 2.195135 3.470937 3.972020 3.471062 2.132287 11 O 4.135616 3.613871 2.386188 1.224636 2.361947 12 O 1.235080 2.376945 3.649836 4.147147 3.582989 13 C 3.290792 2.871972 2.693852 3.186796 3.494821 14 H 2.814379 2.840360 2.745802 2.802471 2.683041 15 H 4.327720 3.973701 3.702705 4.042332 4.312668 16 C 3.754815 2.800488 2.011453 2.714390 3.646206 17 H 4.483251 3.586083 2.470557 2.681674 3.760385 18 C 4.336868 3.152859 2.705619 3.848638 4.832685 19 H 5.178962 3.859319 3.263656 4.412224 5.582997 20 C 3.174731 2.680322 3.093650 4.063054 4.343985 21 H 3.167528 3.084932 3.840904 4.733041 4.722349 22 C 3.986469 3.020967 3.211345 4.466174 5.126026 23 H 4.614223 3.653010 4.037252 5.399980 6.055661 6 7 8 9 10 6 C 0.000000 7 H 3.475964 0.000000 8 H 3.891683 2.523735 0.000000 9 H 2.138426 5.032778 4.312588 0.000000 10 H 1.087364 4.337722 4.975228 2.513024 0.000000 11 O 3.567566 4.508090 2.570950 2.593049 4.482716 12 O 2.361980 2.621037 4.491171 4.492258 2.571464 13 C 3.528056 3.460831 3.467204 4.239030 4.290516 14 H 2.675907 3.660580 3.715778 3.347800 3.335738 15 H 4.428315 4.508375 4.379726 4.888722 5.078046 16 C 4.040260 3.311057 2.373620 4.406387 5.009680 17 H 4.473859 4.200432 2.640945 4.309839 5.438128 18 C 5.011786 3.190163 2.706515 5.696482 5.981721 19 H 5.871922 3.756088 2.888136 6.419546 6.888106 20 C 3.978701 2.814992 3.757677 5.256291 4.686060 21 H 4.065010 3.123703 4.593371 5.623460 4.564305 22 C 4.932291 2.811696 3.475439 6.079054 5.774469 23 H 5.741311 3.131617 4.161976 7.049946 6.543141 11 12 13 14 15 11 O 0.000000 12 O 5.360088 0.000000 13 C 3.972039 4.126026 0.000000 14 H 3.688370 3.692601 1.089079 0.000000 15 H 4.644707 5.089607 1.104389 1.764216 0.000000 16 C 3.203987 4.772903 1.520052 2.233083 2.120457 17 H 2.742866 5.599574 2.285847 2.765887 2.587084 18 C 4.348193 5.152571 2.332954 3.290621 2.787981 19 H 4.701204 6.002491 3.381847 4.310612 3.748306 20 C 5.006253 3.656563 1.494394 2.199543 2.125893 21 H 5.784926 3.288685 2.293052 2.653256 2.795959 22 C 5.241614 4.506690 2.335983 3.271291 2.834734 23 H 6.187405 4.921101 3.384912 4.281339 3.813517 16 17 18 19 20 16 C 0.000000 17 H 1.086251 0.000000 18 C 1.411873 2.190190 0.000000 19 H 2.217450 2.635628 1.085018 0.000000 20 C 2.327530 3.366209 2.272528 3.313292 0.000000 21 H 3.367630 4.385643 3.318941 4.321943 1.083254 22 C 2.296490 3.312309 1.404727 2.214507 1.385119 23 H 3.334096 4.314662 2.216162 2.655794 2.199712 21 22 23 21 H 0.000000 22 C 2.208185 0.000000 23 H 2.658553 1.084816 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182824 -1.491341 -0.293320 2 6 0 0.204773 -0.697772 -1.021343 3 6 0 0.126551 0.704340 -0.902611 4 6 0 1.247702 1.424291 -0.201421 5 6 0 2.189910 0.604410 0.599691 6 6 0 2.154935 -0.738650 0.560987 7 1 0 -0.407958 -1.236728 -1.733751 8 1 0 -0.241917 1.281512 -1.745362 9 1 0 2.917702 1.158420 1.187226 10 1 0 2.856030 -1.352970 1.120842 11 8 0 1.375328 2.639769 -0.279264 12 8 0 1.285154 -2.718432 -0.389221 13 6 0 -1.178869 0.084269 1.370763 14 1 0 -0.156980 -0.053570 1.721243 15 1 0 -1.787903 0.364272 2.248459 16 6 0 -1.402802 1.161049 0.321497 17 1 0 -1.209957 2.209560 0.529769 18 6 0 -2.533862 0.740413 -0.411410 19 1 0 -3.063984 1.350797 -1.135058 20 6 0 -1.804749 -1.098975 0.706367 21 1 0 -1.639833 -2.130184 0.994204 22 6 0 -2.711658 -0.641868 -0.235505 23 1 0 -3.397593 -1.262807 -0.801858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1152736 0.8650514 0.5866873 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 764.2212510274 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= 215 RedAO= T EigKep= 6.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003466 0.003884 0.005374 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.522741949 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003463639 -0.001214418 -0.000548151 2 6 -0.007120746 0.001304244 0.004744858 3 6 0.008994094 -0.003599469 -0.007554661 4 6 -0.000295536 0.000272690 0.000435242 5 6 0.000505030 0.000141437 -0.000310820 6 6 0.000276037 -0.000472980 0.000098363 7 1 0.001899706 0.000373738 -0.002155356 8 1 -0.001055186 -0.000276652 0.000204217 9 1 0.000114719 -0.000091902 -0.000042574 10 1 -0.000054704 0.000006244 0.000054047 11 8 -0.000183066 -0.000220169 0.000110826 12 8 -0.001022822 0.001970406 0.000288308 13 6 -0.001218320 0.001234137 0.002744831 14 1 0.000170915 0.000114076 0.000074065 15 1 0.000184442 -0.000387993 -0.000244241 16 6 -0.008289923 0.001253834 0.006913814 17 1 0.001258341 0.000130684 -0.000895568 18 6 0.001464123 0.003189290 -0.002238450 19 1 -0.000650200 0.000273869 0.000597552 20 6 0.005014048 -0.001313944 -0.005497261 21 1 -0.001971449 0.000112195 0.002024461 22 6 -0.001311081 -0.002714586 0.001007827 23 1 -0.000172061 -0.000084730 0.000188671 ------------------------------------------------------------------- Cartesian Forces: Max 0.008994094 RMS 0.002638020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007448013 RMS 0.000919026 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03734 0.00143 0.00559 0.00824 0.00947 Eigenvalues --- 0.01108 0.01469 0.01678 0.02074 0.02127 Eigenvalues --- 0.02224 0.02376 0.03205 0.03412 0.03932 Eigenvalues --- 0.04187 0.04372 0.04492 0.05103 0.05374 Eigenvalues --- 0.06109 0.06330 0.06401 0.07073 0.08309 Eigenvalues --- 0.08883 0.10156 0.10481 0.10618 0.11113 Eigenvalues --- 0.11639 0.14569 0.15184 0.18470 0.19877 Eigenvalues --- 0.20426 0.20598 0.21995 0.22534 0.23652 Eigenvalues --- 0.25151 0.25827 0.28764 0.28955 0.30230 Eigenvalues --- 0.31608 0.33172 0.34544 0.34855 0.35327 Eigenvalues --- 0.35511 0.35991 0.36175 0.36250 0.36289 Eigenvalues --- 0.36626 0.36802 0.37157 0.42349 0.56159 Eigenvalues --- 0.56654 0.80941 0.83072 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D46 R4 1 0.61916 0.21980 -0.19352 -0.18569 -0.18299 D10 D63 D12 D4 D50 1 0.17887 -0.17431 -0.15592 0.14795 0.14433 RFO step: Lambda0=2.378639873D-04 Lambda=-5.87836368D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.08967083 RMS(Int)= 0.00542487 Iteration 2 RMS(Cart)= 0.00707798 RMS(Int)= 0.00160035 Iteration 3 RMS(Cart)= 0.00002187 RMS(Int)= 0.00160024 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00160024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74911 0.00156 0.00000 0.03974 0.04032 2.78944 R2 2.82916 -0.00024 0.00000 -0.00780 -0.00820 2.82096 R3 2.33396 -0.00210 0.00000 -0.01206 -0.01206 2.32190 R4 2.66320 -0.00232 0.00000 0.00180 0.00276 2.66596 R5 2.04705 0.00012 0.00000 -0.00014 -0.00014 2.04691 R6 2.84526 0.00043 0.00000 -0.03346 -0.03302 2.81225 R7 2.05201 0.00011 0.00000 -0.00501 -0.00501 2.04700 R8 3.80110 0.00745 0.00000 0.23091 0.23091 4.03200 R9 2.80403 0.00035 0.00000 0.01180 0.01115 2.81517 R10 2.31423 -0.00024 0.00000 0.00246 0.00246 2.31669 R11 2.53993 -0.00007 0.00000 -0.00010 -0.00108 2.53885 R12 2.05434 0.00000 0.00000 0.00003 0.00003 2.05437 R13 2.05482 -0.00001 0.00000 -0.00037 -0.00037 2.05445 R14 2.05806 0.00018 0.00000 0.00019 0.00019 2.05825 R15 2.08699 -0.00039 0.00000 -0.00377 -0.00377 2.08322 R16 2.87248 0.00047 0.00000 -0.01242 -0.01164 2.86084 R17 2.82400 0.00140 0.00000 0.02342 0.02395 2.84794 R18 2.05272 0.00014 0.00000 -0.00286 -0.00286 2.04985 R19 2.66805 -0.00010 0.00000 -0.00135 -0.00123 2.66682 R20 2.05039 0.00010 0.00000 0.00017 0.00017 2.05055 R21 2.65455 0.00276 0.00000 -0.01223 -0.01310 2.64145 R22 2.04705 0.00003 0.00000 0.00186 0.00186 2.04891 R23 2.61750 0.00027 0.00000 0.03582 0.03515 2.65264 R24 2.05001 0.00006 0.00000 0.00002 0.00002 2.05003 A1 2.03516 0.00076 0.00000 0.00802 0.00898 2.04414 A2 2.16375 -0.00097 0.00000 -0.01789 -0.01866 2.14509 A3 2.08290 0.00022 0.00000 0.01162 0.01088 2.09378 A4 2.13870 -0.00050 0.00000 -0.01806 -0.02084 2.11786 A5 2.02417 0.00014 0.00000 -0.00882 -0.01532 2.00885 A6 2.11649 0.00023 0.00000 0.01105 0.00387 2.12035 A7 2.06421 0.00029 0.00000 0.02145 0.02056 2.08477 A8 2.07403 0.00021 0.00000 0.02846 0.02373 2.09776 A9 1.89586 -0.00136 0.00000 -0.08054 -0.08074 1.81512 A10 1.93901 -0.00001 0.00000 0.02958 0.02729 1.96630 A11 1.74586 0.00094 0.00000 0.00337 0.00382 1.74968 A12 1.66456 -0.00023 0.00000 -0.03806 -0.03744 1.62712 A13 2.04885 0.00044 0.00000 0.00040 0.00116 2.05001 A14 2.12068 -0.00032 0.00000 0.01092 0.01035 2.13104 A15 2.11362 -0.00012 0.00000 -0.01111 -0.01169 2.10193 A16 2.11772 -0.00026 0.00000 0.00555 0.00466 2.12237 A17 2.02118 0.00024 0.00000 -0.00251 -0.00228 2.01890 A18 2.14387 0.00002 0.00000 -0.00389 -0.00368 2.14020 A19 2.13614 -0.00056 0.00000 -0.00749 -0.00799 2.12815 A20 2.01354 0.00028 0.00000 0.00273 0.00295 2.01650 A21 2.13286 0.00027 0.00000 0.00515 0.00537 2.13823 A22 1.86897 -0.00008 0.00000 -0.00127 -0.00073 1.86824 A23 2.03759 0.00020 0.00000 -0.00786 -0.00924 2.02835 A24 2.02177 -0.00042 0.00000 -0.01641 -0.01812 2.00366 A25 1.86267 0.00010 0.00000 0.02879 0.02825 1.89093 A26 1.89982 0.00055 0.00000 0.01993 0.01974 1.91956 A27 1.76430 -0.00028 0.00000 -0.01774 -0.01521 1.74909 A28 1.71857 -0.00042 0.00000 -0.08003 -0.08045 1.63812 A29 1.77304 0.00042 0.00000 0.01729 0.01880 1.79184 A30 1.79830 -0.00077 0.00000 -0.06626 -0.06603 1.73226 A31 2.12383 -0.00001 0.00000 0.03226 0.03031 2.15413 A32 1.83931 0.00065 0.00000 0.01485 0.01100 1.85031 A33 2.12861 -0.00019 0.00000 0.02890 0.02659 2.15520 A34 2.17733 0.00038 0.00000 0.00069 -0.00006 2.17727 A35 1.90663 -0.00040 0.00000 0.00137 0.00245 1.90909 A36 2.18370 0.00009 0.00000 0.00249 0.00185 2.18555 A37 2.17956 -0.00027 0.00000 -0.00186 -0.00871 2.17084 A38 1.89151 0.00013 0.00000 -0.01407 -0.01842 1.87309 A39 2.20747 0.00000 0.00000 -0.00234 -0.00927 2.19819 A40 1.90394 -0.00031 0.00000 -0.00628 -0.00601 1.89793 A41 2.18695 0.00027 0.00000 0.00542 0.00505 2.19200 A42 2.18966 0.00003 0.00000 -0.00131 -0.00165 2.18801 D1 -0.04136 0.00058 0.00000 0.07192 0.07128 0.02992 D2 3.00726 -0.00111 0.00000 -0.11887 -0.11732 2.88995 D3 -3.12618 0.00035 0.00000 0.03528 0.03460 -3.09158 D4 -0.07756 -0.00134 0.00000 -0.15551 -0.15400 -0.23156 D5 -0.07074 -0.00006 0.00000 -0.00143 -0.00167 -0.07241 D6 3.10862 -0.00015 0.00000 -0.01310 -0.01338 3.09524 D7 3.01685 0.00011 0.00000 0.03241 0.03287 3.04971 D8 -0.08698 0.00003 0.00000 0.02074 0.02116 -0.06582 D9 0.20058 -0.00099 0.00000 -0.08732 -0.08733 0.11325 D10 2.63868 -0.00026 0.00000 0.04196 0.04336 2.68205 D11 -1.77078 -0.00137 0.00000 -0.04585 -0.04577 -1.81654 D12 -2.84322 0.00080 0.00000 0.11450 0.11441 -2.72881 D13 -0.40511 0.00153 0.00000 0.24379 0.24510 -0.16001 D14 1.46861 0.00042 0.00000 0.15597 0.15597 1.62459 D15 -0.25152 0.00075 0.00000 0.03768 0.03859 -0.21293 D16 2.89844 0.00056 0.00000 0.00793 0.00846 2.90690 D17 -2.74033 0.00001 0.00000 -0.08211 -0.08174 -2.82207 D18 0.40963 -0.00019 0.00000 -0.11186 -0.11187 0.29776 D19 1.80107 -0.00014 0.00000 -0.04896 -0.04867 1.75240 D20 -1.33215 -0.00033 0.00000 -0.07871 -0.07880 -1.41095 D21 0.72461 0.00014 0.00000 -0.03788 -0.03625 0.68836 D22 2.90511 0.00011 0.00000 -0.02605 -0.02603 2.87909 D23 -1.16114 -0.00025 0.00000 -0.01476 -0.01671 -1.17785 D24 -1.44926 -0.00009 0.00000 -0.02826 -0.02755 -1.47680 D25 0.73124 -0.00011 0.00000 -0.01643 -0.01732 0.71393 D26 2.94817 -0.00048 0.00000 -0.00515 -0.00800 2.94017 D27 2.86924 -0.00019 0.00000 -0.05056 -0.04772 2.82152 D28 -1.23344 -0.00022 0.00000 -0.03873 -0.03750 -1.27094 D29 0.98348 -0.00058 0.00000 -0.02745 -0.02818 0.95530 D30 0.15010 -0.00039 0.00000 0.02519 0.02555 0.17564 D31 -3.02179 -0.00029 0.00000 -0.00569 -0.00555 -3.02734 D32 -2.99983 -0.00020 0.00000 0.05493 0.05526 -2.94457 D33 0.11147 -0.00010 0.00000 0.02405 0.02416 0.13563 D34 0.01042 -0.00003 0.00000 -0.04368 -0.04378 -0.03336 D35 3.11168 0.00006 0.00000 -0.03130 -0.03133 3.08035 D36 -3.09872 -0.00014 0.00000 -0.01063 -0.01054 -3.10926 D37 0.00255 -0.00005 0.00000 0.00175 0.00191 0.00446 D38 0.80445 0.00059 0.00000 0.08821 0.08828 0.89273 D39 -1.10323 0.00038 0.00000 0.11134 0.11230 -0.99093 D40 2.65639 -0.00021 0.00000 -0.00512 -0.00477 2.65162 D41 2.89298 0.00069 0.00000 0.10323 0.10273 2.99571 D42 0.98531 0.00048 0.00000 0.12636 0.12675 1.11206 D43 -1.53826 -0.00011 0.00000 0.00990 0.00968 -1.52858 D44 -1.40497 0.00121 0.00000 0.12778 0.12789 -1.27708 D45 2.97054 0.00100 0.00000 0.15091 0.15190 3.12245 D46 0.44698 0.00041 0.00000 0.03444 0.03483 0.48181 D47 0.62659 0.00109 0.00000 0.15500 0.15419 0.78078 D48 -2.61301 -0.00046 0.00000 -0.03698 -0.03709 -2.65010 D49 -1.47969 0.00106 0.00000 0.15262 0.15266 -1.32702 D50 1.56390 -0.00049 0.00000 -0.03936 -0.03862 1.52529 D51 2.84642 0.00088 0.00000 0.12154 0.12112 2.96754 D52 -0.39317 -0.00066 0.00000 -0.07044 -0.07016 -0.46333 D53 -1.52676 -0.00076 0.00000 -0.11692 -0.11679 -1.64355 D54 1.43413 -0.00040 0.00000 -0.09047 -0.09016 1.34398 D55 2.96335 -0.00025 0.00000 -0.01282 -0.01245 2.95091 D56 -0.35894 0.00012 0.00000 0.01363 0.01418 -0.34475 D57 0.44190 -0.00092 0.00000 -0.13115 -0.13125 0.31065 D58 -2.88039 -0.00056 0.00000 -0.10470 -0.10462 -2.98501 D59 0.10863 -0.00069 0.00000 -0.06786 -0.06775 0.04088 D60 -2.95846 -0.00052 0.00000 -0.03693 -0.03692 -2.99538 D61 3.06871 -0.00029 0.00000 -0.04152 -0.04121 3.02750 D62 0.00162 -0.00012 0.00000 -0.01058 -0.01038 -0.00876 D63 0.19656 0.00083 0.00000 0.08735 0.08684 0.28340 D64 -3.01968 0.00068 0.00000 0.05671 0.05645 -2.96323 D65 -3.04503 -0.00076 0.00000 -0.10851 -0.10825 3.12991 D66 0.02192 -0.00092 0.00000 -0.13915 -0.13864 -0.11671 Item Value Threshold Converged? Maximum Force 0.007448 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.306233 0.001800 NO RMS Displacement 0.088905 0.001200 NO Predicted change in Energy=-4.373223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084243 -0.211485 0.015401 2 6 0 -1.144884 0.527041 -0.697699 3 6 0 -1.196189 1.936766 -0.680477 4 6 0 -0.084198 2.701765 -0.053641 5 6 0 0.895085 1.939330 0.770365 6 6 0 0.906644 0.595976 0.786480 7 1 0 -1.691274 -0.050021 -1.433724 8 1 0 -1.665705 2.474800 -1.495001 9 1 0 1.628961 2.538206 1.303853 10 1 0 1.649132 0.024596 1.338002 11 8 0 0.049272 3.909342 -0.217541 12 8 0 0.017852 -1.435354 -0.022279 13 6 0 -2.395311 1.273182 1.643451 14 1 0 -1.352154 1.245622 1.955508 15 1 0 -3.002991 1.382095 2.556761 16 6 0 -2.776939 2.379085 0.682614 17 1 0 -2.622690 3.432176 0.892037 18 6 0 -3.866745 1.885608 -0.065953 19 1 0 -4.487055 2.485189 -0.724113 20 6 0 -2.853047 0.069358 0.860804 21 1 0 -2.625462 -0.956744 1.127050 22 6 0 -3.892045 0.490449 0.016062 23 1 0 -4.537453 -0.164277 -0.559813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476107 0.000000 3 C 2.517072 1.410763 0.000000 4 C 2.914068 2.503855 1.488177 0.000000 5 C 2.480939 2.882923 2.545265 1.489726 0.000000 6 C 1.492787 2.533043 2.893369 2.474251 1.343501 7 H 2.169927 1.083178 2.181700 3.472701 3.937611 8 H 3.463880 2.168112 1.083225 2.151790 3.460673 9 H 3.486543 3.968024 3.504393 2.191907 1.087123 10 H 2.193080 3.493288 3.978254 3.479703 2.134715 11 O 4.129565 3.618912 2.378348 1.225937 2.360573 12 O 1.228698 2.378895 3.643942 4.138496 3.575796 13 C 3.193089 2.757041 2.697939 3.203469 3.468823 14 H 2.737658 2.756597 2.729546 2.786529 2.633605 15 H 4.185342 3.843850 3.748587 4.132200 4.323970 16 C 3.795634 2.828239 2.133643 2.810169 3.699303 17 H 4.526418 3.626428 2.596912 2.805664 3.823366 18 C 4.325706 3.106981 2.740826 3.869616 4.835011 19 H 5.215715 3.873647 3.336536 4.458878 5.612384 20 C 2.908582 2.357164 2.933929 3.928397 4.189686 21 H 2.872101 2.779107 3.698970 4.608334 4.572605 22 C 3.871959 2.838606 3.137617 4.403916 5.058146 23 H 4.490455 3.465034 3.948796 5.319953 5.975534 6 7 8 9 10 6 C 0.000000 7 H 3.477901 0.000000 8 H 3.918178 2.525694 0.000000 9 H 2.135808 5.021674 4.323475 0.000000 10 H 1.087171 4.341238 5.001755 2.513923 0.000000 11 O 3.566727 4.492790 2.575066 2.586517 4.480013 12 O 2.360158 2.613893 4.504729 4.488150 2.577382 13 C 3.477918 3.422797 3.438908 4.232066 4.243794 14 H 2.625040 3.644254 3.676303 3.313982 3.298475 15 H 4.363155 4.437964 4.404443 4.935722 4.997042 16 C 4.093782 3.399722 2.446632 4.452327 5.056012 17 H 4.528948 4.289801 2.744146 4.364093 5.482604 18 C 5.017473 3.217162 2.689591 5.701319 5.988268 19 H 5.911261 3.840212 2.924789 6.443688 6.925289 20 C 3.797121 2.574650 3.570119 5.136137 4.527620 21 H 3.873331 2.872702 4.424001 5.508725 4.390864 22 C 4.861285 2.690238 3.343284 6.027705 5.715697 23 H 5.659389 2.979515 4.010766 6.985796 6.473888 11 12 13 14 15 11 O 0.000000 12 O 5.348355 0.000000 13 C 4.048286 3.991764 0.000000 14 H 3.712350 3.602248 1.089181 0.000000 15 H 4.837359 4.869800 1.102394 1.762212 0.000000 16 C 3.337579 4.780971 1.513892 2.221488 2.134834 17 H 2.932274 5.612600 2.297298 2.743401 2.668102 18 C 4.410632 5.110850 2.337144 3.289233 2.806817 19 H 4.781537 6.013103 3.383742 4.306332 3.766085 20 C 4.932724 3.359472 1.507067 2.198785 2.149891 21 H 5.713224 2.921837 2.300481 2.675457 2.767087 22 C 5.222776 4.358610 2.345480 3.283715 2.835595 23 H 6.144069 4.759767 3.392556 4.296602 3.802483 16 17 18 19 20 16 C 0.000000 17 H 1.084735 0.000000 18 C 1.411223 2.203926 0.000000 19 H 2.216897 2.642836 1.085106 0.000000 20 C 2.317841 3.370843 2.277109 3.319364 0.000000 21 H 3.368713 4.395209 3.323102 4.328884 1.084236 22 C 2.292313 3.321498 1.397796 2.209272 1.403718 23 H 3.333426 4.325351 2.212640 2.655034 2.215844 21 22 23 21 H 0.000000 22 C 2.221013 0.000000 23 H 2.670061 1.084827 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105593 -1.503865 -0.280228 2 6 0 0.098295 -0.675856 -0.972070 3 6 0 0.128613 0.732549 -0.896359 4 6 0 1.275398 1.404769 -0.227273 5 6 0 2.198746 0.553096 0.573579 6 6 0 2.132197 -0.788159 0.533567 7 1 0 -0.471659 -1.189173 -1.736878 8 1 0 -0.298992 1.330215 -1.692176 9 1 0 2.959582 1.085563 1.138774 10 1 0 2.833554 -1.424198 1.067882 11 8 0 1.480643 2.608211 -0.339183 12 8 0 1.137001 -2.729014 -0.368105 13 6 0 -1.135097 0.044952 1.385992 14 1 0 -0.099159 -0.056360 1.706748 15 1 0 -1.746483 0.151454 2.297110 16 6 0 -1.440264 1.209929 0.468620 17 1 0 -1.227766 2.242677 0.723425 18 6 0 -2.547681 0.812255 -0.310503 19 1 0 -3.124144 1.473679 -0.948990 20 6 0 -1.652328 -1.096782 0.549233 21 1 0 -1.487873 -2.144531 0.774499 22 6 0 -2.654829 -0.581233 -0.287204 23 1 0 -3.330075 -1.172831 -0.896224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1225267 0.8895874 0.5952983 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.0960035028 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= 215 RedAO= T EigKep= 6.07D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.007888 -0.006914 0.010841 Ang= -1.73 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=274794688. 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) = -575.525307386 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618762 0.001774223 -0.003122248 2 6 -0.001053524 0.000328945 0.004806158 3 6 0.001795445 -0.003527603 -0.003023230 4 6 0.000750719 0.000130054 0.000355244 5 6 0.001098597 0.000533365 -0.001455649 6 6 -0.000333826 -0.000015041 -0.000045250 7 1 0.002629215 0.000744288 -0.001588295 8 1 0.000860218 -0.000445466 -0.001553812 9 1 0.000017190 0.000014603 -0.000018595 10 1 -0.000259076 -0.000023224 0.000347156 11 8 -0.000510323 0.000841451 0.000854480 12 8 0.000526184 -0.001970055 -0.000046384 13 6 0.001155319 -0.001432183 -0.000747763 14 1 -0.000347868 0.001228106 0.001155079 15 1 -0.001628034 -0.001054677 -0.001027708 16 6 -0.004263751 -0.002136484 0.001353978 17 1 0.000627984 0.000212388 0.000265317 18 6 0.000175810 0.004424722 0.000159748 19 1 -0.000272070 0.000059146 0.000197096 20 6 -0.002264215 0.003151755 -0.002820562 21 1 -0.001234628 0.000384245 0.000707948 22 6 0.002829656 -0.003217767 0.005515986 23 1 0.000319740 -0.000004789 -0.000268692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515986 RMS 0.001773153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006833561 RMS 0.001223438 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03656 0.00435 0.00547 0.00779 0.00989 Eigenvalues --- 0.01108 0.01471 0.01737 0.02097 0.02138 Eigenvalues --- 0.02226 0.02400 0.03217 0.03429 0.03958 Eigenvalues --- 0.04175 0.04389 0.04489 0.05219 0.05362 Eigenvalues --- 0.06304 0.06328 0.06551 0.07160 0.08897 Eigenvalues --- 0.09607 0.10211 0.10492 0.10686 0.11139 Eigenvalues --- 0.11661 0.14615 0.15284 0.18492 0.19892 Eigenvalues --- 0.20461 0.20595 0.22002 0.22542 0.23657 Eigenvalues --- 0.25166 0.25847 0.28799 0.28967 0.30237 Eigenvalues --- 0.31618 0.33180 0.34548 0.34853 0.35335 Eigenvalues --- 0.35509 0.35994 0.36173 0.36246 0.36287 Eigenvalues --- 0.36629 0.36808 0.37161 0.42321 0.56174 Eigenvalues --- 0.56668 0.80957 0.83073 Eigenvectors required to have negative eigenvalues: R8 D52 D10 D46 R4 1 -0.66215 -0.20368 -0.19380 0.18192 0.18130 D44 D63 D18 D17 D50 1 0.16854 0.15854 0.15152 0.13894 -0.13765 RFO step: Lambda0=7.939968598D-04 Lambda=-2.58392377D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03243931 RMS(Int)= 0.00125382 Iteration 2 RMS(Cart)= 0.00110931 RMS(Int)= 0.00072045 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00072045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78944 -0.00162 0.00000 -0.00555 -0.00515 2.78429 R2 2.82096 0.00025 0.00000 0.00082 0.00076 2.82172 R3 2.32190 0.00201 0.00000 0.00210 0.00210 2.32401 R4 2.66596 -0.00117 0.00000 0.00120 0.00163 2.66759 R5 2.04691 -0.00064 0.00000 -0.00152 -0.00152 2.04539 R6 2.81225 0.00115 0.00000 0.00208 0.00212 2.81437 R7 2.04700 0.00057 0.00000 0.00226 0.00226 2.04926 R8 4.03200 0.00683 0.00000 -0.00118 -0.00118 4.03082 R9 2.81517 -0.00047 0.00000 -0.00113 -0.00153 2.81365 R10 2.31669 0.00066 0.00000 0.00122 0.00122 2.31791 R11 2.53885 0.00037 0.00000 0.00138 0.00095 2.53979 R12 2.05437 0.00001 0.00000 0.00005 0.00005 2.05442 R13 2.05445 0.00001 0.00000 0.00017 0.00017 2.05462 R14 2.05825 -0.00003 0.00000 -0.00060 -0.00060 2.05765 R15 2.08322 -0.00006 0.00000 0.00040 0.00040 2.08362 R16 2.86084 -0.00043 0.00000 -0.00403 -0.00436 2.85648 R17 2.84794 -0.00209 0.00000 -0.00853 -0.00818 2.83977 R18 2.04985 0.00035 0.00000 0.00105 0.00105 2.05091 R19 2.66682 -0.00207 0.00000 0.00036 0.00002 2.66684 R20 2.05055 0.00007 0.00000 -0.00051 -0.00051 2.05004 R21 2.64145 0.00175 0.00000 -0.00578 -0.00579 2.63566 R22 2.04891 -0.00045 0.00000 -0.00128 -0.00128 2.04763 R23 2.65264 -0.00485 0.00000 -0.00808 -0.00774 2.64490 R24 2.05003 -0.00004 0.00000 0.00029 0.00029 2.05031 A1 2.04414 -0.00042 0.00000 -0.00170 -0.00088 2.04326 A2 2.14509 0.00057 0.00000 0.00329 0.00287 2.14797 A3 2.09378 -0.00015 0.00000 -0.00163 -0.00204 2.09174 A4 2.11786 0.00103 0.00000 -0.00129 -0.00359 2.11428 A5 2.00885 -0.00072 0.00000 -0.02176 -0.02630 1.98255 A6 2.12035 -0.00073 0.00000 -0.01723 -0.02168 2.09867 A7 2.08477 -0.00049 0.00000 0.00784 0.00833 2.09310 A8 2.09776 -0.00045 0.00000 -0.01150 -0.01171 2.08605 A9 1.81512 0.00398 0.00000 -0.00660 -0.00665 1.80847 A10 1.96630 0.00017 0.00000 -0.00072 -0.00093 1.96537 A11 1.74968 -0.00210 0.00000 -0.00260 -0.00279 1.74689 A12 1.62712 -0.00073 0.00000 0.01763 0.01771 1.64483 A13 2.05001 -0.00004 0.00000 -0.00324 -0.00323 2.04678 A14 2.13104 0.00011 0.00000 0.00362 0.00361 2.13465 A15 2.10193 -0.00007 0.00000 -0.00030 -0.00031 2.10162 A16 2.12237 -0.00041 0.00000 0.00050 0.00003 2.12240 A17 2.01890 0.00020 0.00000 0.00139 0.00157 2.02046 A18 2.14020 0.00019 0.00000 -0.00101 -0.00083 2.13937 A19 2.12815 0.00024 0.00000 0.00275 0.00266 2.13081 A20 2.01650 -0.00013 0.00000 -0.00101 -0.00097 2.01553 A21 2.13823 -0.00011 0.00000 -0.00186 -0.00182 2.13641 A22 1.86824 0.00030 0.00000 0.01034 0.01060 1.87884 A23 2.02835 -0.00031 0.00000 -0.00317 -0.00311 2.02525 A24 2.00366 0.00110 0.00000 0.03151 0.03140 2.03506 A25 1.89093 -0.00008 0.00000 -0.00227 -0.00286 1.88806 A26 1.91956 -0.00130 0.00000 -0.03346 -0.03345 1.88611 A27 1.74909 0.00013 0.00000 -0.00775 -0.00769 1.74140 A28 1.63812 0.00267 0.00000 -0.00998 -0.00997 1.62815 A29 1.79184 -0.00189 0.00000 0.00180 0.00166 1.79350 A30 1.73226 0.00096 0.00000 -0.00069 -0.00057 1.73169 A31 2.15413 -0.00032 0.00000 -0.00953 -0.00939 2.14475 A32 1.85031 -0.00024 0.00000 -0.00253 -0.00287 1.84743 A33 2.15520 -0.00012 0.00000 0.01557 0.01567 2.17087 A34 2.17727 0.00050 0.00000 0.00890 0.00901 2.18628 A35 1.90909 -0.00117 0.00000 -0.01335 -0.01360 1.89549 A36 2.18555 0.00077 0.00000 0.00430 0.00444 2.18998 A37 2.17084 -0.00008 0.00000 -0.00505 -0.00796 2.16289 A38 1.87309 0.00034 0.00000 -0.01126 -0.01254 1.86055 A39 2.19819 -0.00053 0.00000 -0.01614 -0.01852 2.17968 A40 1.89793 0.00069 0.00000 0.00743 0.00774 1.90567 A41 2.19200 -0.00031 0.00000 -0.00402 -0.00433 2.18766 A42 2.18801 -0.00034 0.00000 -0.00569 -0.00595 2.18206 D1 0.02992 0.00074 0.00000 0.05245 0.05205 0.08197 D2 2.88995 -0.00100 0.00000 -0.10377 -0.10342 2.78652 D3 -3.09158 0.00060 0.00000 0.05508 0.05472 -3.03687 D4 -0.23156 -0.00113 0.00000 -0.10115 -0.10075 -0.33232 D5 -0.07241 -0.00075 0.00000 -0.03211 -0.03206 -0.10447 D6 3.09524 -0.00047 0.00000 -0.02703 -0.02698 3.06826 D7 3.04971 -0.00061 0.00000 -0.03460 -0.03458 3.01514 D8 -0.06582 -0.00033 0.00000 -0.02952 -0.02950 -0.09532 D9 0.11325 -0.00027 0.00000 -0.05831 -0.05814 0.05511 D10 2.68205 -0.00171 0.00000 -0.06702 -0.06674 2.61531 D11 -1.81654 -0.00019 0.00000 -0.05422 -0.05396 -1.87051 D12 -2.72881 0.00155 0.00000 0.10837 0.10797 -2.62083 D13 -0.16001 0.00010 0.00000 0.09966 0.09937 -0.06064 D14 1.62459 0.00162 0.00000 0.11246 0.11215 1.73673 D15 -0.21293 -0.00029 0.00000 0.04245 0.04238 -0.17055 D16 2.90690 -0.00054 0.00000 0.04673 0.04672 2.95362 D17 -2.82207 0.00123 0.00000 0.05418 0.05405 -2.76802 D18 0.29776 0.00097 0.00000 0.05846 0.05839 0.35615 D19 1.75240 0.00294 0.00000 0.03595 0.03586 1.78826 D20 -1.41095 0.00269 0.00000 0.04023 0.04020 -1.37075 D21 0.68836 -0.00017 0.00000 -0.02114 -0.02106 0.66730 D22 2.87909 -0.00009 0.00000 -0.03398 -0.03373 2.84536 D23 -1.17785 -0.00054 0.00000 -0.01657 -0.01618 -1.19404 D24 -1.47680 -0.00028 0.00000 -0.02611 -0.02649 -1.50329 D25 0.71393 -0.00021 0.00000 -0.03895 -0.03916 0.67477 D26 2.94017 -0.00066 0.00000 -0.02154 -0.02161 2.91856 D27 2.82152 0.00000 0.00000 -0.02892 -0.02909 2.79242 D28 -1.27094 0.00008 0.00000 -0.04176 -0.04177 -1.31271 D29 0.95530 -0.00037 0.00000 -0.02435 -0.02422 0.93108 D30 0.17564 0.00032 0.00000 -0.02350 -0.02354 0.15210 D31 -3.02734 0.00012 0.00000 -0.00795 -0.00792 -3.03526 D32 -2.94457 0.00056 0.00000 -0.02776 -0.02785 -2.97242 D33 0.13563 0.00037 0.00000 -0.01221 -0.01223 0.12340 D34 -0.03336 0.00019 0.00000 0.01863 0.01869 -0.01467 D35 3.08035 -0.00010 0.00000 0.01322 0.01328 3.09363 D36 -3.10926 0.00040 0.00000 0.00190 0.00191 -3.10735 D37 0.00446 0.00011 0.00000 -0.00351 -0.00350 0.00095 D38 0.89273 0.00000 0.00000 0.07834 0.07842 0.97114 D39 -0.99093 0.00051 0.00000 0.08598 0.08599 -0.90493 D40 2.65162 0.00179 0.00000 0.07427 0.07447 2.72609 D41 2.99571 0.00012 0.00000 0.08795 0.08793 3.08364 D42 1.11206 0.00063 0.00000 0.09558 0.09551 1.20757 D43 -1.52858 0.00191 0.00000 0.08387 0.08398 -1.44460 D44 -1.27708 -0.00129 0.00000 0.04644 0.04656 -1.23053 D45 3.12245 -0.00079 0.00000 0.05408 0.05414 -3.10660 D46 0.48181 0.00050 0.00000 0.04237 0.04261 0.52442 D47 0.78078 0.00028 0.00000 0.05929 0.05922 0.83999 D48 -2.65010 -0.00070 0.00000 -0.05479 -0.05474 -2.70484 D49 -1.32702 0.00011 0.00000 0.04904 0.04935 -1.27768 D50 1.52529 -0.00087 0.00000 -0.06505 -0.06461 1.46068 D51 2.96754 0.00060 0.00000 0.06729 0.06743 3.03497 D52 -0.46333 -0.00038 0.00000 -0.04680 -0.04653 -0.50986 D53 -1.64355 0.00201 0.00000 -0.03052 -0.03051 -1.67406 D54 1.34398 0.00274 0.00000 -0.03143 -0.03143 1.31254 D55 2.95091 -0.00106 0.00000 -0.01924 -0.01922 2.93168 D56 -0.34475 -0.00033 0.00000 -0.02014 -0.02014 -0.36490 D57 0.31065 0.00030 0.00000 -0.02187 -0.02177 0.28888 D58 -2.98501 0.00103 0.00000 -0.02277 -0.02269 -3.00770 D59 0.04088 0.00034 0.00000 -0.01154 -0.01157 0.02931 D60 -2.99538 -0.00003 0.00000 0.01154 0.01170 -2.98368 D61 3.02750 0.00104 0.00000 -0.01195 -0.01200 3.01550 D62 -0.00876 0.00067 0.00000 0.01112 0.01127 0.00251 D63 0.28340 0.00008 0.00000 0.03841 0.03830 0.32170 D64 -2.96323 0.00044 0.00000 0.01552 0.01524 -2.94799 D65 3.12991 -0.00083 0.00000 -0.07560 -0.07480 3.05511 D66 -0.11671 -0.00046 0.00000 -0.09849 -0.09786 -0.21458 Item Value Threshold Converged? Maximum Force 0.006834 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.144053 0.001800 NO RMS Displacement 0.032539 0.001200 NO Predicted change in Energy=-1.106304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075603 -0.223230 0.023857 2 6 0 -1.167732 0.502343 -0.648201 3 6 0 -1.205383 1.913380 -0.663983 4 6 0 -0.092448 2.693179 -0.054640 5 6 0 0.911022 1.938605 0.745701 6 6 0 0.922940 0.594960 0.774253 7 1 0 -1.642334 -0.064578 -1.438700 8 1 0 -1.663648 2.426353 -1.502325 9 1 0 1.652613 2.541695 1.263602 10 1 0 1.675862 0.030353 1.318734 11 8 0 0.020722 3.904671 -0.209513 12 8 0 0.051436 -1.445243 -0.030728 13 6 0 -2.411687 1.277317 1.647839 14 1 0 -1.386136 1.282759 2.013675 15 1 0 -3.079220 1.339878 2.523181 16 6 0 -2.781304 2.388912 0.692522 17 1 0 -2.602088 3.436927 0.910254 18 6 0 -3.876550 1.906273 -0.055189 19 1 0 -4.508185 2.507692 -0.700326 20 6 0 -2.827571 0.088100 0.828674 21 1 0 -2.643002 -0.939742 1.117767 22 6 0 -3.883038 0.513259 0.013705 23 1 0 -4.520102 -0.141158 -0.572015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473385 0.000000 3 C 2.512892 1.411628 0.000000 4 C 2.917514 2.511636 1.489298 0.000000 5 C 2.483549 2.885659 2.543032 1.488918 0.000000 6 C 1.493190 2.530387 2.887302 2.473985 1.344002 7 H 2.149161 1.082375 2.168739 3.452969 3.912029 8 H 3.445491 2.162702 1.084419 2.153058 3.452599 9 H 3.488339 3.970931 3.504070 2.192248 1.087151 10 H 2.192861 3.489647 3.972220 3.479040 2.134192 11 O 4.135614 3.630524 2.382250 1.226583 2.360187 12 O 1.229811 2.379229 3.641559 4.140991 3.576612 13 C 3.216558 2.723932 2.684077 3.206551 3.505930 14 H 2.818666 2.782505 2.756848 2.817949 2.704593 15 H 4.208521 3.796435 3.741416 4.171018 4.409075 16 C 3.819845 2.821400 2.133018 2.807272 3.720063 17 H 4.534928 3.619108 2.598115 2.789708 3.822824 18 C 4.357549 3.108115 2.739675 3.865055 4.854206 19 H 5.256440 3.896508 3.356044 4.466548 5.637611 20 C 2.884092 2.260049 2.862022 3.879121 4.172329 21 H 2.881244 2.715635 3.658099 4.591076 4.588507 22 C 3.878026 2.794839 3.096682 4.373248 5.054744 23 H 4.485017 3.414423 3.900891 5.282544 5.963128 6 7 8 9 10 6 C 0.000000 7 H 3.451490 0.000000 8 H 3.902210 2.491835 0.000000 9 H 2.135805 4.995175 4.319867 0.000000 10 H 1.087259 4.315424 4.985130 2.512054 0.000000 11 O 3.568751 4.475667 2.587255 2.586666 4.481670 12 O 2.360072 2.599515 4.482897 4.487174 2.576275 13 C 3.514043 3.452435 3.435604 4.273737 4.286174 14 H 2.709440 3.714815 3.707705 3.373651 3.380428 15 H 4.430681 4.442257 4.403291 5.041940 5.077042 16 C 4.116596 3.443686 2.463313 4.473153 5.081463 17 H 4.530021 4.324263 2.778932 4.362199 5.483836 18 C 5.044068 3.284825 2.694739 5.719670 6.019636 19 H 5.943908 3.921080 2.956553 6.466345 6.961053 20 C 3.784997 2.563022 3.500814 5.126534 4.530387 21 H 3.897339 2.881454 4.376598 5.531183 4.431034 22 C 4.866470 2.732056 3.299086 6.026627 5.730416 23 H 5.655176 3.006420 3.951825 6.976361 6.480303 11 12 13 14 15 11 O 0.000000 12 O 5.352988 0.000000 13 C 4.033529 4.036941 0.000000 14 H 3.714328 3.699755 1.088863 0.000000 15 H 4.863684 4.907174 1.102606 1.769010 0.000000 16 C 3.310973 4.821643 1.511585 2.217095 2.130854 17 H 2.889947 5.635798 2.290022 2.708600 2.688272 18 C 4.382481 5.163558 2.332748 3.297140 2.757631 19 H 4.764814 6.071589 3.379793 4.314331 3.714395 20 C 4.874097 3.373187 1.502740 2.215666 2.121705 21 H 5.685546 2.972300 2.291251 2.705896 2.713327 22 C 5.175987 4.395201 2.327886 3.290370 2.761683 23 H 6.092555 4.784620 3.374202 4.305239 3.721539 16 17 18 19 20 16 C 0.000000 17 H 1.085293 0.000000 18 C 1.411233 2.213422 0.000000 19 H 2.221769 2.662828 1.084836 0.000000 20 C 2.305301 3.357401 2.277569 3.319146 0.000000 21 H 3.358555 4.381776 3.316213 4.320784 1.083559 22 C 2.278746 3.315489 1.394731 2.208712 1.399623 23 H 3.320200 4.321874 2.207542 2.651982 2.208880 21 22 23 21 H 0.000000 22 C 2.206322 0.000000 23 H 2.648888 1.084980 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178913 -1.467185 -0.260359 2 6 0 0.106062 -0.702722 -0.920245 3 6 0 0.088582 0.708405 -0.886949 4 6 0 1.204347 1.450121 -0.236616 5 6 0 2.186463 0.653491 0.549327 6 6 0 2.179001 -0.690362 0.530834 7 1 0 -0.366104 -1.234701 -1.736085 8 1 0 -0.351351 1.256978 -1.712475 9 1 0 2.929655 1.227238 1.097395 10 1 0 2.916659 -1.284568 1.064606 11 8 0 1.336661 2.664503 -0.347418 12 8 0 1.289361 -2.688270 -0.356210 13 6 0 -1.156810 0.009659 1.385719 14 1 0 -0.136170 -0.012646 1.764425 15 1 0 -1.834813 0.051345 2.254232 16 6 0 -1.498109 1.159217 0.465437 17 1 0 -1.306960 2.196261 0.722073 18 6 0 -2.590173 0.719022 -0.312511 19 1 0 -3.204725 1.351760 -0.944048 20 6 0 -1.578694 -1.144026 0.520126 21 1 0 -1.412487 -2.183922 0.775257 22 6 0 -2.617265 -0.675305 -0.292657 23 1 0 -3.255785 -1.299499 -0.908980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1268346 0.8905910 0.5938312 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.9118030228 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= 215 RedAO= T EigKep= 5.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.003329 0.000551 -0.022321 Ang= 2.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.526354280 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.003362408 -0.001310747 0.001268884 2 6 -0.003761863 -0.003879758 0.001828019 3 6 -0.000117057 0.005491556 -0.000228174 4 6 -0.000230276 -0.000004888 -0.000424087 5 6 0.000211694 -0.000361731 -0.000520680 6 6 -0.000207508 -0.000365385 0.000509101 7 1 -0.000666640 -0.000386833 -0.000823386 8 1 0.000877786 -0.000185426 -0.000566100 9 1 0.000057750 0.000023283 -0.000122504 10 1 -0.000094843 0.000000738 0.000128582 11 8 -0.000392155 0.000198058 0.000518100 12 8 -0.000648255 0.001330794 -0.000243781 13 6 0.000124284 0.001551047 0.002198926 14 1 0.000502772 -0.000581275 0.000285891 15 1 0.000166900 0.000443387 0.000006262 16 6 0.002446345 0.000653733 0.001098026 17 1 -0.000681842 0.000093889 -0.000306307 18 6 -0.000687150 0.000279655 -0.001330054 19 1 0.000004100 0.000109136 0.000039335 20 6 0.005994949 -0.002524607 -0.000103388 21 1 0.000103003 -0.000554682 0.000187501 22 6 -0.006003761 -0.000004212 -0.003600054 23 1 -0.000360643 -0.000015733 0.000199889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006003761 RMS 0.001677630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006048934 RMS 0.001019686 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04711 0.00387 0.00537 0.00734 0.00998 Eigenvalues --- 0.01109 0.01468 0.01767 0.02109 0.02147 Eigenvalues --- 0.02230 0.02447 0.03243 0.03466 0.04017 Eigenvalues --- 0.04174 0.04404 0.04515 0.05329 0.05436 Eigenvalues --- 0.06327 0.06381 0.06630 0.07249 0.09096 Eigenvalues --- 0.09897 0.10266 0.10507 0.10726 0.11162 Eigenvalues --- 0.11683 0.14752 0.15551 0.18597 0.19915 Eigenvalues --- 0.20555 0.20607 0.22030 0.22546 0.23670 Eigenvalues --- 0.25175 0.25898 0.28816 0.28974 0.30248 Eigenvalues --- 0.31623 0.33186 0.34570 0.34854 0.35352 Eigenvalues --- 0.35520 0.36020 0.36175 0.36251 0.36304 Eigenvalues --- 0.36632 0.36821 0.37199 0.42344 0.56234 Eigenvalues --- 0.56672 0.80962 0.83073 Eigenvectors required to have negative eigenvalues: R8 D52 D44 R4 D10 1 -0.58424 -0.20851 0.19171 0.19103 -0.19041 D46 D63 D12 D18 D4 1 0.18338 0.17141 0.16181 0.15631 -0.15353 RFO step: Lambda0=6.693457634D-04 Lambda=-1.00334268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02180025 RMS(Int)= 0.00044625 Iteration 2 RMS(Cart)= 0.00045823 RMS(Int)= 0.00028158 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00028158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78429 0.00229 0.00000 0.01856 0.01860 2.80289 R2 2.82172 -0.00024 0.00000 -0.00482 -0.00491 2.81681 R3 2.32401 -0.00138 0.00000 -0.00470 -0.00470 2.31931 R4 2.66759 0.00429 0.00000 -0.00295 -0.00281 2.66478 R5 2.04539 0.00110 0.00000 0.00269 0.00269 2.04808 R6 2.81437 -0.00048 0.00000 -0.01676 -0.01667 2.79770 R7 2.04926 -0.00002 0.00000 -0.00320 -0.00320 2.04606 R8 4.03082 -0.00215 0.00000 0.18692 0.18692 4.21774 R9 2.81365 0.00051 0.00000 0.00418 0.00413 2.81778 R10 2.31791 0.00009 0.00000 0.00242 0.00242 2.32033 R11 2.53979 0.00031 0.00000 -0.00110 -0.00123 2.53856 R12 2.05442 -0.00001 0.00000 -0.00005 -0.00005 2.05437 R13 2.05462 0.00000 0.00000 -0.00016 -0.00016 2.05446 R14 2.05765 0.00057 0.00000 0.00138 0.00138 2.05903 R15 2.08362 -0.00007 0.00000 -0.00022 -0.00022 2.08341 R16 2.85648 0.00088 0.00000 -0.00632 -0.00610 2.85038 R17 2.83977 0.00279 0.00000 0.01223 0.01221 2.85198 R18 2.05091 -0.00008 0.00000 -0.00243 -0.00243 2.04848 R19 2.66684 0.00243 0.00000 -0.01500 -0.01483 2.65201 R20 2.05004 0.00003 0.00000 0.00029 0.00029 2.05033 R21 2.63566 0.00099 0.00000 0.00897 0.00884 2.64450 R22 2.04763 0.00059 0.00000 0.00186 0.00186 2.04949 R23 2.64490 0.00605 0.00000 0.01449 0.01423 2.65914 R24 2.05031 0.00011 0.00000 -0.00019 -0.00019 2.05012 A1 2.04326 0.00039 0.00000 0.00392 0.00388 2.04714 A2 2.14797 -0.00088 0.00000 -0.00953 -0.00952 2.13844 A3 2.09174 0.00049 0.00000 0.00575 0.00576 2.09750 A4 2.11428 -0.00140 0.00000 -0.01016 -0.01006 2.10422 A5 1.98255 0.00077 0.00000 -0.00129 -0.00156 1.98099 A6 2.09867 0.00041 0.00000 -0.00031 -0.00054 2.09812 A7 2.09310 0.00031 0.00000 0.01123 0.01001 2.10311 A8 2.08605 0.00035 0.00000 0.01335 0.01195 2.09800 A9 1.80847 -0.00302 0.00000 -0.03453 -0.03447 1.77400 A10 1.96537 -0.00036 0.00000 0.01986 0.01881 1.98418 A11 1.74689 0.00139 0.00000 -0.02299 -0.02287 1.72401 A12 1.64483 0.00130 0.00000 -0.02197 -0.02162 1.62321 A13 2.04678 -0.00008 0.00000 0.00200 0.00208 2.04886 A14 2.13465 -0.00001 0.00000 0.00374 0.00370 2.13835 A15 2.10162 0.00009 0.00000 -0.00576 -0.00580 2.09582 A16 2.12240 0.00080 0.00000 0.00393 0.00373 2.12613 A17 2.02046 -0.00044 0.00000 -0.00228 -0.00222 2.01825 A18 2.13937 -0.00034 0.00000 -0.00114 -0.00108 2.13829 A19 2.13081 0.00009 0.00000 -0.00419 -0.00441 2.12640 A20 2.01553 -0.00004 0.00000 0.00190 0.00201 2.01754 A21 2.13641 -0.00004 0.00000 0.00235 0.00246 2.13887 A22 1.87884 -0.00013 0.00000 -0.00298 -0.00294 1.87590 A23 2.02525 0.00036 0.00000 0.00663 0.00648 2.03173 A24 2.03506 -0.00046 0.00000 -0.00616 -0.00634 2.02872 A25 1.88806 -0.00001 0.00000 -0.00303 -0.00300 1.88506 A26 1.88611 0.00062 0.00000 0.00125 0.00126 1.88736 A27 1.74140 -0.00032 0.00000 0.00453 0.00480 1.74620 A28 1.62815 -0.00214 0.00000 -0.03547 -0.03538 1.59276 A29 1.79350 0.00143 0.00000 -0.01152 -0.01117 1.78233 A30 1.73169 -0.00003 0.00000 -0.02722 -0.02707 1.70462 A31 2.14475 0.00026 0.00000 0.01847 0.01746 2.16221 A32 1.84743 0.00084 0.00000 0.01016 0.00932 1.85675 A33 2.17087 -0.00084 0.00000 0.00868 0.00752 2.17839 A34 2.18628 -0.00031 0.00000 -0.00500 -0.00527 2.18101 A35 1.89549 0.00073 0.00000 0.00864 0.00882 1.90431 A36 2.18998 -0.00044 0.00000 0.00027 0.00004 2.19002 A37 2.16289 -0.00006 0.00000 -0.00455 -0.00459 2.15830 A38 1.86055 -0.00013 0.00000 -0.00425 -0.00448 1.85607 A39 2.17968 -0.00001 0.00000 -0.00242 -0.00257 2.17710 A40 1.90567 -0.00133 0.00000 -0.00655 -0.00666 1.89900 A41 2.18766 0.00058 0.00000 0.00244 0.00249 2.19016 A42 2.18206 0.00066 0.00000 0.00335 0.00340 2.18546 D1 0.08197 0.00024 0.00000 0.02392 0.02381 0.10578 D2 2.78652 -0.00014 0.00000 -0.00356 -0.00357 2.78295 D3 -3.03687 0.00016 0.00000 0.01690 0.01681 -3.02005 D4 -0.33232 -0.00021 0.00000 -0.01058 -0.01057 -0.34288 D5 -0.10447 0.00002 0.00000 -0.00144 -0.00154 -0.10601 D6 3.06826 -0.00010 0.00000 -0.00366 -0.00371 3.06454 D7 3.01514 0.00007 0.00000 0.00514 0.00508 3.02022 D8 -0.09532 -0.00004 0.00000 0.00292 0.00290 -0.09242 D9 0.05511 -0.00067 0.00000 -0.05322 -0.05335 0.00176 D10 2.61531 -0.00022 0.00000 0.03795 0.03816 2.65347 D11 -1.87051 -0.00043 0.00000 -0.00557 -0.00554 -1.87605 D12 -2.62083 -0.00032 0.00000 -0.02347 -0.02367 -2.64451 D13 -0.06064 0.00013 0.00000 0.06770 0.06784 0.00720 D14 1.73673 -0.00008 0.00000 0.02418 0.02413 1.76087 D15 -0.17055 0.00088 0.00000 0.06002 0.06031 -0.11024 D16 2.95362 0.00113 0.00000 0.05840 0.05868 3.01231 D17 -2.76802 0.00025 0.00000 -0.02348 -0.02372 -2.79174 D18 0.35615 0.00050 0.00000 -0.02510 -0.02535 0.33081 D19 1.78826 -0.00173 0.00000 0.00637 0.00643 1.79469 D20 -1.37075 -0.00149 0.00000 0.00475 0.00480 -1.36595 D21 0.66730 0.00000 0.00000 -0.00505 -0.00475 0.66255 D22 2.84536 -0.00008 0.00000 0.00053 0.00071 2.84607 D23 -1.19404 -0.00045 0.00000 -0.00583 -0.00598 -1.20001 D24 -1.50329 0.00023 0.00000 0.00533 0.00530 -1.49799 D25 0.67477 0.00015 0.00000 0.01091 0.01076 0.68553 D26 2.91856 -0.00022 0.00000 0.00455 0.00407 2.92263 D27 2.79242 0.00008 0.00000 -0.00641 -0.00612 2.78631 D28 -1.31271 0.00000 0.00000 -0.00083 -0.00065 -1.31336 D29 0.93108 -0.00038 0.00000 -0.00720 -0.00734 0.92374 D30 0.15210 -0.00054 0.00000 -0.03917 -0.03910 0.11300 D31 -3.03526 -0.00018 0.00000 -0.02720 -0.02718 -3.06245 D32 -2.97242 -0.00078 0.00000 -0.03768 -0.03761 -3.01003 D33 0.12340 -0.00042 0.00000 -0.02571 -0.02570 0.09770 D34 -0.01467 0.00015 0.00000 0.01065 0.01064 -0.00404 D35 3.09363 0.00026 0.00000 0.01300 0.01294 3.10657 D36 -3.10735 -0.00023 0.00000 -0.00213 -0.00208 -3.10943 D37 0.00095 -0.00011 0.00000 0.00023 0.00022 0.00117 D38 0.97114 0.00016 0.00000 0.01311 0.01306 0.98421 D39 -0.90493 -0.00016 0.00000 0.04697 0.04730 -0.85763 D40 2.72609 -0.00041 0.00000 -0.02484 -0.02500 2.70109 D41 3.08364 0.00023 0.00000 0.01139 0.01129 3.09494 D42 1.20757 -0.00010 0.00000 0.04525 0.04554 1.25310 D43 -1.44460 -0.00035 0.00000 -0.02656 -0.02677 -1.47137 D44 -1.23053 0.00077 0.00000 0.01372 0.01375 -1.21678 D45 -3.10660 0.00044 0.00000 0.04759 0.04799 -3.05861 D46 0.52442 0.00020 0.00000 -0.02423 -0.02431 0.50011 D47 0.83999 0.00002 0.00000 0.02785 0.02780 0.86780 D48 -2.70484 -0.00048 0.00000 0.00062 0.00058 -2.70426 D49 -1.27768 0.00002 0.00000 0.03501 0.03500 -1.24267 D50 1.46068 -0.00047 0.00000 0.00778 0.00778 1.46845 D51 3.03497 -0.00003 0.00000 0.03601 0.03585 3.07082 D52 -0.50986 -0.00053 0.00000 0.00877 0.00862 -0.50124 D53 -1.67406 -0.00171 0.00000 -0.03627 -0.03628 -1.71034 D54 1.31254 -0.00184 0.00000 -0.00970 -0.00967 1.30288 D55 2.93168 0.00040 0.00000 0.00751 0.00764 2.93933 D56 -0.36490 0.00027 0.00000 0.03408 0.03425 -0.33064 D57 0.28888 -0.00026 0.00000 -0.06921 -0.06909 0.21979 D58 -3.00770 -0.00039 0.00000 -0.04263 -0.04248 -3.05018 D59 0.02931 -0.00093 0.00000 -0.03145 -0.03136 -0.00206 D60 -2.98368 -0.00030 0.00000 -0.02528 -0.02535 -3.00903 D61 3.01550 -0.00104 0.00000 -0.00539 -0.00517 3.01034 D62 0.00251 -0.00041 0.00000 0.00078 0.00085 0.00336 D63 0.32170 0.00083 0.00000 0.01212 0.01195 0.33365 D64 -2.94799 0.00019 0.00000 0.00589 0.00588 -2.94211 D65 3.05511 0.00031 0.00000 -0.01609 -0.01625 3.03886 D66 -0.21458 -0.00032 0.00000 -0.02232 -0.02232 -0.23690 Item Value Threshold Converged? Maximum Force 0.006049 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.074312 0.001800 NO RMS Displacement 0.021905 0.001200 NO Predicted change in Energy=-2.021064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075708 -0.227302 0.042503 2 6 0 -1.170669 0.497579 -0.647114 3 6 0 -1.176088 1.906735 -0.699491 4 6 0 -0.087062 2.686282 -0.068506 5 6 0 0.918270 1.933822 0.735552 6 6 0 0.924704 0.591386 0.784650 7 1 0 -1.642334 -0.079262 -1.434136 8 1 0 -1.657310 2.419406 -1.522834 9 1 0 1.659969 2.540889 1.248578 10 1 0 1.671133 0.030011 1.341110 11 8 0 0.018044 3.902181 -0.203392 12 8 0 0.033262 -1.449185 0.004369 13 6 0 -2.408925 1.281243 1.644310 14 1 0 -1.378622 1.297884 1.998442 15 1 0 -3.064204 1.308607 2.530508 16 6 0 -2.820628 2.404096 0.725159 17 1 0 -2.634743 3.452139 0.930418 18 6 0 -3.888328 1.915304 -0.043337 19 1 0 -4.529740 2.522318 -0.673677 20 6 0 -2.806091 0.093023 0.802832 21 1 0 -2.614681 -0.935912 1.087250 22 6 0 -3.883430 0.516667 0.002864 23 1 0 -4.518256 -0.135206 -0.587915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483227 0.000000 3 C 2.513067 1.410139 0.000000 4 C 2.915720 2.509863 1.480477 0.000000 5 C 2.477653 2.887598 2.538980 1.491106 0.000000 6 C 1.490589 2.539554 2.888969 2.477929 1.343349 7 H 2.157937 1.083797 2.168241 3.454279 3.913661 8 H 3.457862 2.167285 1.082727 2.156842 3.459727 9 H 3.482825 3.972565 3.498620 2.192707 1.087126 10 H 2.191812 3.499641 3.974017 3.483395 2.134947 11 O 4.137860 3.633352 2.377788 1.227866 2.359335 12 O 1.227325 2.379867 3.635952 4.137858 3.572478 13 C 3.207084 2.719932 2.721127 3.209192 3.510260 14 H 2.801691 2.771768 2.773186 2.805004 2.697224 15 H 4.180944 3.786888 3.788882 4.185239 4.412806 16 C 3.863271 2.870594 2.231930 2.860404 3.768371 17 H 4.568954 3.655345 2.678163 2.841666 3.868742 18 C 4.374265 3.124125 2.790494 3.878744 4.869332 19 H 5.283154 3.922197 3.409778 4.486702 5.658009 20 C 2.852314 2.222749 2.864164 3.857115 4.154988 21 H 2.835490 2.673590 3.652757 4.565623 4.565173 22 C 3.879923 2.789607 3.123346 4.373183 5.059790 23 H 4.487999 3.407383 3.918170 5.278831 5.965589 6 7 8 9 10 6 C 0.000000 7 H 3.458679 0.000000 8 H 3.915729 2.500287 0.000000 9 H 2.134574 4.996733 4.324328 0.000000 10 H 1.087173 4.323539 4.998991 2.512607 0.000000 11 O 3.572062 4.485920 2.597376 2.580164 4.484628 12 O 2.359542 2.598770 4.489585 4.484966 2.580216 13 C 3.511125 3.451878 3.448353 4.277757 4.278362 14 H 2.697729 3.707919 3.706057 3.367550 3.367579 15 H 4.412914 4.434669 4.432020 5.047739 5.047067 16 C 4.161366 3.495426 2.531208 4.513139 5.117772 17 H 4.568897 4.364262 2.835553 4.401835 5.515451 18 C 5.059999 3.310151 2.724054 5.730968 6.031469 19 H 5.967091 3.960256 2.997084 6.481350 6.980099 20 C 3.763977 2.527457 3.484319 5.112380 4.509905 21 H 3.866711 2.834906 4.357436 5.512423 4.400642 22 C 4.871850 2.728115 3.302087 6.031463 5.734187 23 H 5.660184 2.998358 3.947800 6.978871 6.485134 11 12 13 14 15 11 O 0.000000 12 O 5.355419 0.000000 13 C 4.021629 4.013591 0.000000 14 H 3.685256 3.676429 1.089592 0.000000 15 H 4.868376 4.856036 1.102491 1.767596 0.000000 16 C 3.341336 4.848918 1.508356 2.219084 2.125725 17 H 2.919820 5.656748 2.296394 2.712808 2.709142 18 C 4.385549 5.167294 2.332128 3.293735 2.769826 19 H 4.775723 6.087164 3.378045 4.309176 3.726618 20 C 4.847465 3.328343 1.509203 2.217846 2.128176 21 H 5.657221 2.906489 2.295305 2.710712 2.706092 22 C 5.169695 4.382356 2.335184 3.296467 2.772595 23 H 6.084930 4.774270 3.382075 4.312805 3.731410 16 17 18 19 20 16 C 0.000000 17 H 1.084010 0.000000 18 C 1.403384 2.209420 0.000000 19 H 2.211737 2.651169 1.084990 0.000000 20 C 2.312424 3.365903 2.282093 3.324533 0.000000 21 H 3.365885 4.390898 3.321119 4.327547 1.084545 22 C 2.283342 3.322134 1.399409 2.213157 1.407154 23 H 3.324780 4.326892 2.213134 2.658932 2.217606 21 22 23 21 H 0.000000 22 C 2.212600 0.000000 23 H 2.659117 1.084879 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194789 -1.458119 -0.250026 2 6 0 0.109995 -0.703318 -0.923420 3 6 0 0.109970 0.706821 -0.922118 4 6 0 1.194618 1.457601 -0.250046 5 6 0 2.188432 0.671228 0.535670 6 6 0 2.189736 -0.672118 0.533645 7 1 0 -0.354918 -1.247969 -1.736949 8 1 0 -0.360374 1.252304 -1.730526 9 1 0 2.926490 1.255477 1.079514 10 1 0 2.928051 -1.257128 1.076416 11 8 0 1.305363 2.677342 -0.337347 12 8 0 1.299997 -2.678074 -0.333502 13 6 0 -1.150807 -0.002704 1.382561 14 1 0 -0.124427 -0.003507 1.748285 15 1 0 -1.815736 -0.006580 2.261959 16 6 0 -1.548494 1.155895 0.502430 17 1 0 -1.361307 2.194644 0.749492 18 6 0 -2.609305 0.700809 -0.295733 19 1 0 -3.241639 1.333834 -0.909441 20 6 0 -1.542713 -1.156499 0.492135 21 1 0 -1.357974 -2.196241 0.739208 22 6 0 -2.609698 -0.698582 -0.302811 23 1 0 -3.240185 -1.325053 -0.924889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1248213 0.8883480 0.5926386 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.8998412016 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= 215 RedAO= T EigKep= 5.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000122 -0.000231 -0.004684 Ang= -0.54 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=274794688. 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) = -575.526507602 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.000076147 0.000427953 -0.000336831 2 6 0.000143590 -0.000381206 0.000288786 3 6 0.000341191 -0.000793361 0.000289009 4 6 0.000543048 0.000739180 -0.000038206 5 6 -0.000137953 0.000111179 -0.000257725 6 6 -0.000056216 -0.000325926 0.000102948 7 1 0.000160436 0.000029551 -0.000097875 8 1 0.000071466 0.000351034 -0.000662302 9 1 -0.000049100 0.000101348 -0.000046640 10 1 -0.000004972 -0.000026717 -0.000018266 11 8 0.000015521 0.000602239 0.000073904 12 8 0.000064524 -0.000822910 -0.000062844 13 6 0.000660478 -0.000105001 0.000558074 14 1 -0.000040226 0.000151781 0.000108222 15 1 -0.000114265 -0.000186027 -0.000000184 16 6 0.000914394 -0.000711730 0.000429309 17 1 -0.000229971 0.000256425 0.000368239 18 6 -0.001698422 0.000528320 -0.000978192 19 1 -0.000061119 -0.000219533 -0.000229352 20 6 -0.001332606 0.000703935 -0.000382463 21 1 -0.000164430 -0.000012094 0.000000617 22 6 0.001054369 -0.000436678 0.000885650 23 1 -0.000003591 0.000018240 0.000006122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698422 RMS 0.000473891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428433 RMS 0.000317077 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04817 0.00484 0.00535 0.00730 0.01003 Eigenvalues --- 0.01109 0.01472 0.01766 0.02107 0.02146 Eigenvalues --- 0.02229 0.02439 0.03233 0.03458 0.04010 Eigenvalues --- 0.04156 0.04400 0.04496 0.05307 0.05439 Eigenvalues --- 0.06302 0.06384 0.06646 0.07246 0.09121 Eigenvalues --- 0.09925 0.10269 0.10508 0.10727 0.11156 Eigenvalues --- 0.11663 0.14707 0.15541 0.18548 0.19886 Eigenvalues --- 0.20541 0.20598 0.22002 0.22542 0.23643 Eigenvalues --- 0.25168 0.25868 0.28810 0.28968 0.30238 Eigenvalues --- 0.31624 0.33182 0.34535 0.34853 0.35331 Eigenvalues --- 0.35510 0.36007 0.36173 0.36238 0.36290 Eigenvalues --- 0.36631 0.36816 0.37161 0.42248 0.56174 Eigenvalues --- 0.56666 0.80968 0.83074 Eigenvectors required to have negative eigenvalues: R8 D52 R4 D10 D44 1 -0.60856 -0.20571 0.19030 -0.18981 0.18803 D46 D63 D12 D18 D50 1 0.18483 0.16669 0.15751 0.15587 -0.14864 RFO step: Lambda0=1.306614387D-05 Lambda=-7.07648785D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507807 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80289 -0.00019 0.00000 -0.00132 -0.00132 2.80157 R2 2.81681 0.00009 0.00000 0.00052 0.00052 2.81732 R3 2.31931 0.00083 0.00000 0.00104 0.00104 2.32035 R4 2.66478 0.00048 0.00000 0.00284 0.00284 2.66762 R5 2.04808 -0.00001 0.00000 0.00016 0.00016 2.04824 R6 2.79770 0.00070 0.00000 0.00301 0.00301 2.80070 R7 2.04606 0.00064 0.00000 0.00209 0.00209 2.04815 R8 4.21774 0.00124 0.00000 -0.00726 -0.00726 4.21048 R9 2.81778 -0.00004 0.00000 -0.00039 -0.00039 2.81740 R10 2.32033 0.00059 0.00000 0.00018 0.00018 2.32051 R11 2.53856 0.00062 0.00000 0.00111 0.00111 2.53967 R12 2.05437 0.00000 0.00000 0.00012 0.00012 2.05449 R13 2.05446 0.00000 0.00000 0.00004 0.00004 2.05450 R14 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R15 2.08341 0.00006 0.00000 0.00027 0.00027 2.08367 R16 2.85038 0.00023 0.00000 0.00050 0.00050 2.85088 R17 2.85198 -0.00002 0.00000 -0.00035 -0.00035 2.85163 R18 2.04848 0.00028 0.00000 0.00098 0.00098 2.04946 R19 2.65201 0.00143 0.00000 0.00598 0.00598 2.65799 R20 2.05033 0.00005 0.00000 -0.00011 -0.00011 2.05022 R21 2.64450 0.00003 0.00000 -0.00023 -0.00023 2.64426 R22 2.04949 -0.00002 0.00000 0.00010 0.00010 2.04959 R23 2.65914 -0.00096 0.00000 -0.00253 -0.00253 2.65661 R24 2.05012 -0.00001 0.00000 0.00012 0.00012 2.05024 A1 2.04714 -0.00028 0.00000 -0.00126 -0.00126 2.04588 A2 2.13844 0.00011 0.00000 0.00098 0.00098 2.13942 A3 2.09750 0.00017 0.00000 0.00026 0.00026 2.09776 A4 2.10422 0.00022 0.00000 -0.00036 -0.00037 2.10385 A5 1.98099 -0.00016 0.00000 -0.00110 -0.00112 1.97987 A6 2.09812 -0.00011 0.00000 -0.00233 -0.00234 2.09578 A7 2.10311 0.00016 0.00000 0.00221 0.00221 2.10532 A8 2.09800 -0.00006 0.00000 -0.00186 -0.00186 2.09614 A9 1.77400 0.00047 0.00000 0.00009 0.00008 1.77408 A10 1.98418 -0.00021 0.00000 -0.00270 -0.00270 1.98148 A11 1.72401 -0.00017 0.00000 0.00186 0.00186 1.72587 A12 1.62321 -0.00009 0.00000 0.00294 0.00295 1.62616 A13 2.04886 -0.00055 0.00000 -0.00334 -0.00334 2.04552 A14 2.13835 0.00033 0.00000 0.00143 0.00143 2.13978 A15 2.09582 0.00021 0.00000 0.00194 0.00194 2.09776 A16 2.12613 0.00028 0.00000 0.00157 0.00156 2.12769 A17 2.01825 -0.00026 0.00000 -0.00107 -0.00107 2.01717 A18 2.13829 -0.00002 0.00000 -0.00042 -0.00042 2.13787 A19 2.12640 0.00014 0.00000 0.00135 0.00135 2.12774 A20 2.01754 -0.00010 0.00000 -0.00044 -0.00044 2.01710 A21 2.13887 -0.00004 0.00000 -0.00098 -0.00098 2.13789 A22 1.87590 -0.00005 0.00000 0.00077 0.00077 1.87667 A23 2.03173 0.00004 0.00000 -0.00052 -0.00052 2.03120 A24 2.02872 0.00041 0.00000 0.00310 0.00310 2.03181 A25 1.88506 0.00014 0.00000 0.00080 0.00079 1.88585 A26 1.88736 -0.00023 0.00000 -0.00258 -0.00258 1.88479 A27 1.74620 -0.00035 0.00000 -0.00195 -0.00195 1.74424 A28 1.59276 0.00068 0.00000 0.00307 0.00306 1.59582 A29 1.78233 -0.00038 0.00000 0.00120 0.00120 1.78353 A30 1.70462 0.00015 0.00000 0.00257 0.00257 1.70719 A31 2.16221 -0.00016 0.00000 -0.00224 -0.00225 2.15996 A32 1.85675 0.00008 0.00000 0.00142 0.00141 1.85816 A33 2.17839 -0.00007 0.00000 -0.00201 -0.00202 2.17637 A34 2.18101 0.00058 0.00000 0.00433 0.00432 2.18533 A35 1.90431 -0.00066 0.00000 -0.00410 -0.00409 1.90021 A36 2.19002 0.00009 0.00000 -0.00082 -0.00083 2.18920 A37 2.15830 -0.00018 0.00000 -0.00018 -0.00018 2.15812 A38 1.85607 0.00054 0.00000 0.00171 0.00171 1.85778 A39 2.17710 -0.00036 0.00000 -0.00293 -0.00293 2.17417 A40 1.89900 0.00040 0.00000 0.00236 0.00236 1.90136 A41 2.19016 -0.00022 0.00000 -0.00102 -0.00102 2.18914 A42 2.18546 -0.00016 0.00000 -0.00118 -0.00118 2.18428 D1 0.10578 0.00005 0.00000 0.00237 0.00237 0.10815 D2 2.78295 -0.00008 0.00000 -0.00650 -0.00651 2.77645 D3 -3.02005 0.00004 0.00000 0.00378 0.00378 -3.01627 D4 -0.34288 -0.00010 0.00000 -0.00509 -0.00509 -0.34797 D5 -0.10601 -0.00010 0.00000 -0.00323 -0.00322 -0.10923 D6 3.06454 -0.00003 0.00000 -0.00079 -0.00078 3.06376 D7 3.02022 -0.00009 0.00000 -0.00460 -0.00460 3.01562 D8 -0.09242 -0.00002 0.00000 -0.00216 -0.00216 -0.09457 D9 0.00176 0.00006 0.00000 -0.00297 -0.00298 -0.00122 D10 2.65347 -0.00027 0.00000 -0.00921 -0.00921 2.64426 D11 -1.87605 -0.00011 0.00000 -0.00621 -0.00621 -1.88226 D12 -2.64451 0.00021 0.00000 0.00612 0.00611 -2.63840 D13 0.00720 -0.00013 0.00000 -0.00012 -0.00012 0.00709 D14 1.76087 0.00004 0.00000 0.00288 0.00288 1.76374 D15 -0.11024 -0.00012 0.00000 0.00406 0.00406 -0.10619 D16 3.01231 -0.00013 0.00000 0.00581 0.00581 3.01812 D17 -2.79174 0.00017 0.00000 0.00980 0.00980 -2.78195 D18 0.33081 0.00015 0.00000 0.01155 0.01155 0.34236 D19 1.79469 0.00039 0.00000 0.00624 0.00624 1.80092 D20 -1.36595 0.00038 0.00000 0.00799 0.00799 -1.35796 D21 0.66255 0.00013 0.00000 0.00074 0.00075 0.66329 D22 2.84607 0.00008 0.00000 -0.00052 -0.00052 2.84555 D23 -1.20001 -0.00007 0.00000 -0.00130 -0.00131 -1.20132 D24 -1.49799 -0.00013 0.00000 -0.00231 -0.00230 -1.50029 D25 0.68553 -0.00018 0.00000 -0.00357 -0.00357 0.68196 D26 2.92263 -0.00032 0.00000 -0.00435 -0.00435 2.91828 D27 2.78631 0.00012 0.00000 -0.00036 -0.00036 2.78594 D28 -1.31336 0.00008 0.00000 -0.00162 -0.00162 -1.31498 D29 0.92374 -0.00007 0.00000 -0.00241 -0.00241 0.92133 D30 0.11300 0.00008 0.00000 -0.00486 -0.00486 0.10814 D31 -3.06245 0.00002 0.00000 -0.00228 -0.00228 -3.06472 D32 -3.01003 0.00009 0.00000 -0.00657 -0.00657 -3.01660 D33 0.09770 0.00004 0.00000 -0.00398 -0.00398 0.09372 D34 -0.00404 0.00001 0.00000 0.00435 0.00436 0.00032 D35 3.10657 -0.00006 0.00000 0.00175 0.00176 3.10833 D36 -3.10943 0.00007 0.00000 0.00160 0.00161 -3.10783 D37 0.00117 0.00000 0.00000 -0.00100 -0.00100 0.00018 D38 0.98421 -0.00014 0.00000 -0.00031 -0.00031 0.98390 D39 -0.85763 -0.00011 0.00000 -0.00346 -0.00346 -0.86108 D40 2.70109 0.00022 0.00000 0.00339 0.00339 2.70448 D41 3.09494 -0.00007 0.00000 0.00096 0.00096 3.09590 D42 1.25310 -0.00004 0.00000 -0.00219 -0.00218 1.25092 D43 -1.47137 0.00029 0.00000 0.00466 0.00466 -1.46670 D44 -1.21678 -0.00043 0.00000 -0.00245 -0.00245 -1.21923 D45 -3.05861 -0.00040 0.00000 -0.00560 -0.00560 -3.06421 D46 0.50011 -0.00007 0.00000 0.00124 0.00125 0.50135 D47 0.86780 0.00004 0.00000 0.00376 0.00376 0.87156 D48 -2.70426 -0.00002 0.00000 -0.00003 -0.00003 -2.70429 D49 -1.24267 0.00001 0.00000 0.00264 0.00264 -1.24003 D50 1.46845 -0.00006 0.00000 -0.00115 -0.00115 1.46730 D51 3.07082 0.00008 0.00000 0.00345 0.00345 3.07427 D52 -0.50124 0.00001 0.00000 -0.00033 -0.00034 -0.50158 D53 -1.71034 0.00061 0.00000 0.00719 0.00719 -1.70314 D54 1.30288 0.00065 0.00000 0.00227 0.00227 1.30514 D55 2.93933 -0.00016 0.00000 0.00296 0.00297 2.94229 D56 -0.33064 -0.00012 0.00000 -0.00196 -0.00196 -0.33260 D57 0.21979 0.00020 0.00000 0.00995 0.00995 0.22974 D58 -3.05018 0.00025 0.00000 0.00503 0.00502 -3.04515 D59 -0.00206 0.00016 0.00000 0.00155 0.00154 -0.00051 D60 -3.00903 0.00002 0.00000 0.00036 0.00036 -3.00868 D61 3.01034 0.00025 0.00000 -0.00294 -0.00293 3.00741 D62 0.00336 0.00011 0.00000 -0.00412 -0.00412 -0.00076 D63 0.33365 -0.00006 0.00000 -0.00036 -0.00036 0.33329 D64 -2.94211 0.00008 0.00000 0.00084 0.00084 -2.94127 D65 3.03886 -0.00006 0.00000 -0.00331 -0.00331 3.03555 D66 -0.23690 0.00008 0.00000 -0.00211 -0.00211 -0.23901 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.023833 0.001800 NO RMS Displacement 0.005073 0.001200 NO Predicted change in Energy=-2.888949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072483 -0.228769 0.040837 2 6 0 -1.169972 0.495826 -0.643541 3 6 0 -1.175254 1.906506 -0.695456 4 6 0 -0.085495 2.689275 -0.065991 5 6 0 0.922803 1.934382 0.731667 6 6 0 0.928652 0.591364 0.780963 7 1 0 -1.638564 -0.078638 -1.434243 8 1 0 -1.653528 2.418204 -1.522568 9 1 0 1.666581 2.540778 1.242607 10 1 0 1.677412 0.030536 1.334876 11 8 0 0.015343 3.906153 -0.196091 12 8 0 0.039622 -1.450816 -0.000526 13 6 0 -2.412313 1.281143 1.647013 14 1 0 -1.383089 1.297694 2.004268 15 1 0 -3.071049 1.309796 2.530778 16 6 0 -2.819532 2.402715 0.723876 17 1 0 -2.634549 3.451060 0.931129 18 6 0 -3.890763 1.915784 -0.046672 19 1 0 -4.529469 2.519939 -0.682379 20 6 0 -2.812003 0.093602 0.806107 21 1 0 -2.627293 -0.935782 1.093505 22 6 0 -3.885852 0.517422 0.003894 23 1 0 -4.520644 -0.135472 -0.585909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482529 0.000000 3 C 2.513489 1.411644 0.000000 4 C 2.920028 2.514134 1.482069 0.000000 5 C 2.479327 2.887966 2.537578 1.490902 0.000000 6 C 1.490864 2.538220 2.887184 2.479326 1.343935 7 H 2.156620 1.083881 2.168238 3.456223 3.912035 8 H 3.456935 2.168421 1.083834 2.157273 3.457332 9 H 3.484104 3.973086 3.497773 2.191860 1.087189 10 H 2.191783 3.498318 3.972306 3.484130 2.134930 11 O 4.142635 3.638064 2.380226 1.227960 2.360530 12 O 1.227875 2.380336 3.637370 4.142499 3.574308 13 C 3.214722 2.721538 2.721866 3.214234 3.519599 14 H 2.811199 2.774761 2.775312 2.811800 2.709617 15 H 4.190273 3.788527 3.789286 4.190430 4.424677 16 C 3.864910 2.868293 2.228088 2.860239 3.771535 17 H 4.571427 3.654857 2.675999 2.841170 3.872319 18 C 4.380185 3.126537 2.791952 3.883133 4.876123 19 H 5.286129 3.922341 3.409873 4.489713 5.663010 20 C 2.862609 2.226999 2.867099 3.864184 4.164467 21 H 2.852198 2.681533 3.658880 4.576703 4.579515 22 C 3.885865 2.792067 3.125057 4.377733 5.065629 23 H 4.493067 3.410111 3.920881 5.283943 5.970881 6 7 8 9 10 6 C 0.000000 7 H 3.456391 0.000000 8 H 3.912960 2.498448 0.000000 9 H 2.134917 4.995082 4.322539 0.000000 10 H 1.087193 4.321532 4.996110 2.511960 0.000000 11 O 3.574437 4.488540 2.599743 2.580831 4.486284 12 O 2.360423 2.598985 4.489174 4.486112 2.580710 13 C 3.519642 3.455695 3.451798 4.288076 4.288041 14 H 2.709155 3.712535 3.710425 3.380218 3.379414 15 H 4.424433 4.438598 4.434812 5.061604 5.061084 16 C 4.163309 3.494177 2.531071 4.518114 5.120846 17 H 4.571304 4.364142 2.837222 4.407420 5.518697 18 C 5.066145 3.312925 2.726888 5.739070 6.038825 19 H 5.970918 3.959196 2.997884 6.488224 6.985115 20 C 3.773711 2.534914 3.488347 5.122198 4.520887 21 H 3.882603 2.846365 4.363632 5.526849 4.418430 22 C 4.877371 2.733830 3.305500 6.038037 5.740948 23 H 5.664932 3.004877 3.952081 6.984807 6.490984 11 12 13 14 15 11 O 0.000000 12 O 5.360593 0.000000 13 C 4.022589 4.023676 0.000000 14 H 3.687988 3.687494 1.089590 0.000000 15 H 4.868542 4.868753 1.102631 1.768211 0.000000 16 C 3.338141 4.852754 1.508620 2.218974 2.126647 17 H 2.915419 5.661057 2.295739 2.711967 2.708213 18 C 4.386520 5.175330 2.336055 3.298002 2.771715 19 H 4.776336 6.091667 3.382756 4.314124 3.730391 20 C 4.851168 3.341803 1.509016 2.219735 2.126200 21 H 5.664885 2.928242 2.295070 2.714028 2.702831 22 C 5.171346 4.391278 2.335472 3.297597 2.770723 23 H 6.087846 4.782136 3.381982 4.313610 3.728789 16 17 18 19 20 16 C 0.000000 17 H 1.084527 0.000000 18 C 1.406549 2.211615 0.000000 19 H 2.217021 2.657276 1.084930 0.000000 20 C 2.310589 3.364468 2.282827 3.324513 0.000000 21 H 3.364394 4.389853 3.320812 4.325974 1.084596 22 C 2.282486 3.321409 1.399285 2.212530 1.405816 23 H 3.324412 4.326889 2.212505 2.657177 2.215770 21 22 23 21 H 0.000000 22 C 2.209757 0.000000 23 H 2.654375 1.084942 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199546 -1.458717 -0.248889 2 6 0 0.111726 -0.706769 -0.919050 3 6 0 0.110175 0.704874 -0.919540 4 6 0 1.194244 1.461306 -0.249365 5 6 0 2.191489 0.675188 0.531856 6 6 0 2.193788 -0.668745 0.532203 7 1 0 -0.348876 -1.250798 -1.735552 8 1 0 -0.357279 1.247635 -1.732924 9 1 0 2.930594 1.260597 1.073153 10 1 0 2.934789 -1.251360 1.073929 11 8 0 1.299288 2.681847 -0.333821 12 8 0 1.309419 -2.678736 -0.333492 13 6 0 -1.155521 -0.002173 1.384077 14 1 0 -0.130503 -0.001368 1.753596 15 1 0 -1.824462 -0.004008 2.260610 16 6 0 -1.549455 1.153366 0.497804 17 1 0 -1.364582 2.192970 0.745283 18 6 0 -2.612694 0.697667 -0.302346 19 1 0 -3.242598 1.326271 -0.922952 20 6 0 -1.547998 -1.157221 0.495846 21 1 0 -1.368936 -2.196880 0.747631 22 6 0 -2.611470 -0.701617 -0.302760 23 1 0 -3.240779 -1.330906 -0.923296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1238086 0.8863040 0.5912311 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.3895632225 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000365 0.000301 -0.000772 Ang= 0.10 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=274794688. 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) = -575.526531047 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000082595 -0.000003161 0.000038967 2 6 0.000181328 0.000426273 -0.000110892 3 6 -0.000217043 -0.000397350 -0.000020884 4 6 0.000056253 -0.000032893 -0.000043617 5 6 0.000007503 -0.000037679 0.000017769 6 6 0.000012645 0.000033568 0.000026973 7 1 -0.000125703 -0.000003826 0.000088312 8 1 0.000182829 -0.000015909 -0.000072138 9 1 -0.000009018 -0.000000784 0.000014007 10 1 -0.000001189 0.000004866 0.000002252 11 8 -0.000021838 -0.000052564 0.000009779 12 8 0.000002452 0.000045727 -0.000015473 13 6 -0.000093648 0.000007529 0.000040514 14 1 0.000041379 -0.000023595 -0.000022427 15 1 0.000008769 0.000026713 -0.000013024 16 6 -0.000358345 -0.000045428 -0.000564569 17 1 -0.000189454 -0.000007529 0.000165779 18 6 0.000549316 0.000171202 0.000422270 19 1 0.000040752 0.000052828 0.000043073 20 6 -0.000058111 -0.000099314 0.000088355 21 1 0.000126083 -0.000002641 -0.000062493 22 6 -0.000042587 -0.000039741 -0.000058861 23 1 -0.000009777 -0.000006291 0.000026326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564569 RMS 0.000152760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673869 RMS 0.000089743 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04801 0.00369 0.00546 0.00639 0.00944 Eigenvalues --- 0.01087 0.01477 0.01754 0.02095 0.02146 Eigenvalues --- 0.02227 0.02424 0.03235 0.03487 0.03998 Eigenvalues --- 0.04166 0.04381 0.04493 0.05135 0.05437 Eigenvalues --- 0.06305 0.06393 0.06722 0.07626 0.09102 Eigenvalues --- 0.09919 0.10272 0.10502 0.10707 0.11163 Eigenvalues --- 0.11587 0.14711 0.15511 0.18549 0.19891 Eigenvalues --- 0.20541 0.20609 0.22092 0.22561 0.23789 Eigenvalues --- 0.25175 0.26386 0.28846 0.28969 0.30240 Eigenvalues --- 0.31695 0.33184 0.34541 0.34868 0.35356 Eigenvalues --- 0.35510 0.36041 0.36174 0.36256 0.36348 Eigenvalues --- 0.36633 0.36823 0.37178 0.42644 0.56302 Eigenvalues --- 0.56699 0.80975 0.83081 Eigenvectors required to have negative eigenvalues: R8 D52 D10 D44 D46 1 -0.59759 -0.20664 -0.19729 0.19065 0.18625 R4 D63 D18 D12 D50 1 0.17979 0.16900 0.16612 0.15291 -0.14941 RFO step: Lambda0=3.597262562D-08 Lambda=-7.32645280D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194336 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80157 -0.00003 0.00000 -0.00042 -0.00042 2.80116 R2 2.81732 0.00000 0.00000 0.00009 0.00009 2.81741 R3 2.32035 -0.00004 0.00000 0.00000 0.00000 2.32035 R4 2.66762 -0.00043 0.00000 -0.00150 -0.00150 2.66613 R5 2.04824 -0.00001 0.00000 -0.00002 -0.00002 2.04821 R6 2.80070 -0.00001 0.00000 0.00066 0.00066 2.80137 R7 2.04815 -0.00003 0.00000 -0.00006 -0.00006 2.04809 R8 4.21048 0.00004 0.00000 -0.00194 -0.00194 4.20854 R9 2.81740 0.00000 0.00000 -0.00008 -0.00008 2.81731 R10 2.32051 -0.00005 0.00000 -0.00012 -0.00012 2.32039 R11 2.53967 -0.00007 0.00000 -0.00010 -0.00010 2.53957 R12 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05448 R13 2.05450 0.00000 0.00000 -0.00001 -0.00001 2.05449 R14 2.05903 0.00003 0.00000 0.00009 0.00009 2.05912 R15 2.08367 -0.00001 0.00000 -0.00008 -0.00008 2.08359 R16 2.85088 0.00005 0.00000 0.00078 0.00078 2.85166 R17 2.85163 -0.00001 0.00000 -0.00021 -0.00021 2.85141 R18 2.04946 -0.00001 0.00000 -0.00003 -0.00003 2.04943 R19 2.65799 -0.00067 0.00000 -0.00263 -0.00263 2.65537 R20 2.05022 -0.00002 0.00000 0.00001 0.00001 2.05023 R21 2.64426 0.00011 0.00000 0.00025 0.00025 2.64452 R22 2.04959 0.00001 0.00000 0.00000 0.00000 2.04959 R23 2.65661 0.00001 0.00000 0.00014 0.00014 2.65675 R24 2.05024 -0.00001 0.00000 -0.00004 -0.00004 2.05020 A1 2.04588 0.00002 0.00000 0.00001 0.00001 2.04589 A2 2.13942 -0.00002 0.00000 0.00009 0.00009 2.13951 A3 2.09776 0.00000 0.00000 -0.00011 -0.00011 2.09765 A4 2.10385 0.00004 0.00000 0.00079 0.00079 2.10464 A5 1.97987 0.00001 0.00000 0.00045 0.00044 1.98032 A6 2.09578 -0.00002 0.00000 0.00037 0.00037 2.09615 A7 2.10532 0.00002 0.00000 -0.00063 -0.00063 2.10468 A8 2.09614 0.00000 0.00000 0.00018 0.00018 2.09632 A9 1.77408 -0.00019 0.00000 0.00038 0.00038 1.77446 A10 1.98148 -0.00003 0.00000 -0.00070 -0.00071 1.98077 A11 1.72587 0.00006 0.00000 -0.00048 -0.00048 1.72539 A12 1.62616 0.00016 0.00000 0.00263 0.00262 1.62878 A13 2.04552 0.00002 0.00000 0.00050 0.00050 2.04602 A14 2.13978 -0.00002 0.00000 -0.00042 -0.00042 2.13936 A15 2.09776 0.00001 0.00000 -0.00007 -0.00007 2.09769 A16 2.12769 -0.00004 0.00000 -0.00014 -0.00014 2.12756 A17 2.01717 0.00002 0.00000 0.00003 0.00003 2.01720 A18 2.13787 0.00002 0.00000 0.00016 0.00016 2.13803 A19 2.12774 -0.00005 0.00000 -0.00023 -0.00024 2.12751 A20 2.01710 0.00003 0.00000 0.00013 0.00013 2.01724 A21 2.13789 0.00002 0.00000 0.00009 0.00009 2.13798 A22 1.87667 0.00001 0.00000 0.00009 0.00009 1.87677 A23 2.03120 -0.00001 0.00000 -0.00032 -0.00032 2.03089 A24 2.03181 -0.00004 0.00000 -0.00049 -0.00049 2.03133 A25 1.88585 -0.00001 0.00000 -0.00001 -0.00001 1.88584 A26 1.88479 0.00003 0.00000 0.00069 0.00069 1.88548 A27 1.74424 0.00003 0.00000 0.00012 0.00012 1.74437 A28 1.59582 -0.00016 0.00000 -0.00039 -0.00039 1.59543 A29 1.78353 0.00018 0.00000 0.00257 0.00257 1.78610 A30 1.70719 0.00000 0.00000 0.00103 0.00103 1.70822 A31 2.15996 -0.00003 0.00000 -0.00175 -0.00175 2.15821 A32 1.85816 0.00003 0.00000 -0.00014 -0.00014 1.85802 A33 2.17637 -0.00002 0.00000 0.00029 0.00028 2.17665 A34 2.18533 -0.00014 0.00000 -0.00084 -0.00085 2.18449 A35 1.90021 0.00013 0.00000 0.00092 0.00092 1.90113 A36 2.18920 0.00001 0.00000 -0.00029 -0.00029 2.18891 A37 2.15812 0.00004 0.00000 0.00055 0.00054 2.15866 A38 1.85778 -0.00014 0.00000 -0.00016 -0.00016 1.85762 A39 2.17417 0.00011 0.00000 0.00098 0.00098 2.17515 A40 1.90136 -0.00005 0.00000 -0.00044 -0.00044 1.90092 A41 2.18914 0.00004 0.00000 0.00023 0.00023 2.18936 A42 2.18428 0.00002 0.00000 0.00027 0.00027 2.18455 D1 0.10815 -0.00002 0.00000 -0.00044 -0.00044 0.10771 D2 2.77645 0.00005 0.00000 0.00307 0.00307 2.77952 D3 -3.01627 -0.00001 0.00000 0.00006 0.00006 -3.01621 D4 -0.34797 0.00005 0.00000 0.00357 0.00357 -0.34441 D5 -0.10923 0.00002 0.00000 -0.00023 -0.00023 -0.10946 D6 3.06376 0.00000 0.00000 0.00033 0.00033 3.06410 D7 3.01562 0.00001 0.00000 -0.00070 -0.00070 3.01491 D8 -0.09457 0.00000 0.00000 -0.00015 -0.00015 -0.09472 D9 -0.00122 0.00001 0.00000 -0.00089 -0.00089 -0.00211 D10 2.64426 -0.00002 0.00000 -0.00375 -0.00375 2.64052 D11 -1.88226 0.00006 0.00000 -0.00030 -0.00030 -1.88256 D12 -2.63840 -0.00007 0.00000 -0.00466 -0.00466 -2.64306 D13 0.00709 -0.00010 0.00000 -0.00752 -0.00752 -0.00043 D14 1.76374 -0.00002 0.00000 -0.00407 -0.00407 1.75967 D15 -0.10619 0.00001 0.00000 0.00271 0.00271 -0.10348 D16 3.01812 0.00004 0.00000 0.00391 0.00391 3.02202 D17 -2.78195 0.00002 0.00000 0.00516 0.00516 -2.77679 D18 0.34236 0.00006 0.00000 0.00635 0.00635 0.34871 D19 1.80092 -0.00018 0.00000 0.00261 0.00261 1.80354 D20 -1.35796 -0.00014 0.00000 0.00381 0.00381 -1.35415 D21 0.66329 0.00003 0.00000 0.00155 0.00155 0.66485 D22 2.84555 -0.00001 0.00000 0.00009 0.00009 2.84564 D23 -1.20132 0.00002 0.00000 0.00168 0.00168 -1.19964 D24 -1.50029 0.00004 0.00000 0.00227 0.00227 -1.49802 D25 0.68196 0.00001 0.00000 0.00081 0.00081 0.68278 D26 2.91828 0.00004 0.00000 0.00240 0.00240 2.92068 D27 2.78594 0.00004 0.00000 0.00254 0.00254 2.78848 D28 -1.31498 0.00000 0.00000 0.00108 0.00108 -1.31390 D29 0.92133 0.00003 0.00000 0.00267 0.00267 0.92400 D30 0.10814 -0.00002 0.00000 -0.00345 -0.00345 0.10469 D31 -3.06472 0.00001 0.00000 -0.00161 -0.00161 -3.06633 D32 -3.01660 -0.00005 0.00000 -0.00461 -0.00461 -3.02121 D33 0.09372 -0.00002 0.00000 -0.00277 -0.00277 0.09095 D34 0.00032 0.00000 0.00000 0.00226 0.00226 0.00258 D35 3.10833 0.00002 0.00000 0.00166 0.00166 3.10999 D36 -3.10783 -0.00003 0.00000 0.00029 0.00029 -3.10754 D37 0.00018 -0.00001 0.00000 -0.00031 -0.00031 -0.00013 D38 0.98390 0.00004 0.00000 -0.00198 -0.00198 0.98192 D39 -0.86108 -0.00006 0.00000 -0.00446 -0.00446 -0.86554 D40 2.70448 -0.00001 0.00000 -0.00103 -0.00103 2.70345 D41 3.09590 0.00004 0.00000 -0.00208 -0.00208 3.09382 D42 1.25092 -0.00006 0.00000 -0.00457 -0.00456 1.24635 D43 -1.46670 0.00000 0.00000 -0.00113 -0.00114 -1.46784 D44 -1.21923 0.00008 0.00000 -0.00127 -0.00127 -1.22050 D45 -3.06421 -0.00002 0.00000 -0.00376 -0.00375 -3.06797 D46 0.50135 0.00004 0.00000 -0.00033 -0.00033 0.50103 D47 0.87156 -0.00003 0.00000 -0.00198 -0.00198 0.86958 D48 -2.70429 0.00003 0.00000 0.00124 0.00124 -2.70305 D49 -1.24003 -0.00004 0.00000 -0.00231 -0.00230 -1.24234 D50 1.46730 0.00002 0.00000 0.00092 0.00092 1.46822 D51 3.07427 -0.00005 0.00000 -0.00257 -0.00257 3.07170 D52 -0.50158 0.00001 0.00000 0.00065 0.00065 -0.50092 D53 -1.70314 -0.00015 0.00000 0.00159 0.00159 -1.70156 D54 1.30514 -0.00015 0.00000 -0.00010 -0.00010 1.30505 D55 2.94229 0.00001 0.00000 0.00171 0.00171 2.94400 D56 -0.33260 0.00001 0.00000 0.00003 0.00003 -0.33258 D57 0.22974 0.00007 0.00000 0.00581 0.00581 0.23556 D58 -3.04515 0.00007 0.00000 0.00413 0.00413 -3.04102 D59 -0.00051 -0.00003 0.00000 0.00043 0.00043 -0.00008 D60 -3.00868 0.00000 0.00000 -0.00005 -0.00005 -3.00873 D61 3.00741 -0.00004 0.00000 -0.00132 -0.00132 3.00609 D62 -0.00076 -0.00001 0.00000 -0.00179 -0.00179 -0.00255 D63 0.33329 0.00003 0.00000 -0.00059 -0.00059 0.33270 D64 -2.94127 0.00000 0.00000 -0.00011 -0.00011 -2.94138 D65 3.03555 0.00006 0.00000 0.00253 0.00253 3.03808 D66 -0.23901 0.00003 0.00000 0.00300 0.00301 -0.23600 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.010736 0.001800 NO RMS Displacement 0.001943 0.001200 NO Predicted change in Energy=-3.645067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073370 -0.228646 0.040181 2 6 0 -1.169979 0.496855 -0.644169 3 6 0 -1.175457 1.906755 -0.695714 4 6 0 -0.086036 2.688968 -0.064147 5 6 0 0.923237 1.933502 0.731652 6 6 0 0.928185 0.590531 0.780892 7 1 0 -1.641052 -0.077769 -1.433261 8 1 0 -1.650325 2.418683 -1.524603 9 1 0 1.667280 2.539524 1.242640 10 1 0 1.676626 0.029097 1.334609 11 8 0 0.012693 3.906362 -0.190410 12 8 0 0.038241 -1.450713 -0.001910 13 6 0 -2.411695 1.282338 1.646160 14 1 0 -1.381911 1.299542 2.001915 15 1 0 -3.069213 1.312446 2.530733 16 6 0 -2.820036 2.402940 0.721669 17 1 0 -2.637357 3.451324 0.930679 18 6 0 -3.890352 1.914903 -0.046912 19 1 0 -4.528347 2.518409 -0.683957 20 6 0 -2.811589 0.093602 0.807243 21 1 0 -2.624523 -0.935441 1.094336 22 6 0 -3.885663 0.516445 0.004681 23 1 0 -4.520794 -0.136952 -0.584162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482308 0.000000 3 C 2.513180 1.410853 0.000000 4 C 2.919507 2.513308 1.482421 0.000000 5 C 2.479161 2.887627 2.538228 1.490858 0.000000 6 C 1.490911 2.538082 2.887580 2.479148 1.343882 7 H 2.156716 1.083868 2.167738 3.456498 3.912497 8 H 3.455964 2.167792 1.083803 2.157079 3.456778 9 H 3.484040 3.972729 3.498394 2.191836 1.087185 10 H 2.191908 3.498216 3.972680 3.484022 2.134926 11 O 4.142327 3.637217 2.380222 1.227899 2.360395 12 O 1.227874 2.380191 3.636897 4.142014 3.574107 13 C 3.214033 2.721112 2.720764 3.211301 3.518823 14 H 2.809989 2.773262 2.772820 2.806851 2.707246 15 H 4.189617 3.788440 3.788070 4.186593 4.422902 16 C 3.864434 2.867292 2.227064 2.859034 3.772608 17 H 4.572657 3.655438 2.677311 2.842552 3.875723 18 C 4.378555 3.125381 2.791356 3.882305 4.876182 19 H 5.283702 3.920064 3.408245 4.488584 5.662671 20 C 2.861830 2.228025 2.867636 3.863145 4.164118 21 H 2.849418 2.681337 3.658162 4.574095 4.577005 22 C 3.884584 2.792191 3.125497 4.377415 5.065773 23 H 4.491969 3.410759 3.921793 5.284252 5.971232 6 7 8 9 10 6 C 0.000000 7 H 3.456888 0.000000 8 H 3.912309 2.498139 0.000000 9 H 2.134958 4.995571 4.321891 0.000000 10 H 1.087187 4.321980 4.995380 2.512129 0.000000 11 O 3.574393 4.489192 2.599787 2.580608 4.486373 12 O 2.360393 2.598801 4.487992 4.486052 2.580780 13 C 3.518819 3.453493 3.453217 4.287352 4.287429 14 H 2.707423 3.710064 3.709563 3.378109 3.378458 15 H 4.422928 4.436844 4.436525 5.059572 5.059712 16 C 4.163832 3.491080 2.532629 4.519521 5.121601 17 H 4.573801 4.362949 2.840597 4.411190 5.521345 18 C 5.065325 3.309389 2.730400 5.739370 6.037890 19 H 5.969609 3.954499 2.999940 6.488299 6.983765 20 C 3.772737 2.533650 3.491711 5.121755 4.519552 21 H 3.879249 2.844567 4.365553 5.524215 4.414515 22 C 4.876589 2.731125 3.309676 6.038258 5.739797 23 H 5.664271 3.002896 3.956677 6.985198 6.489781 11 12 13 14 15 11 O 0.000000 12 O 5.360451 0.000000 13 C 4.016983 4.023418 0.000000 14 H 3.680587 3.687282 1.089639 0.000000 15 H 4.861190 4.868840 1.102590 1.768277 0.000000 16 C 3.334145 4.852212 1.509031 2.219172 2.126965 17 H 2.913188 5.662024 2.295068 2.711800 2.705822 18 C 4.384092 5.173320 2.335178 3.296762 2.771547 19 H 4.773997 6.088747 3.381942 4.312726 3.730637 20 C 4.848610 3.340834 1.508904 2.219350 2.126586 21 H 5.661143 2.925333 2.295288 2.713472 2.704437 22 C 5.169795 4.389393 2.335300 3.297114 2.771488 23 H 6.087358 4.780145 3.381866 4.313223 3.729666 16 17 18 19 20 16 C 0.000000 17 H 1.084511 0.000000 18 C 1.405159 2.210491 0.000000 19 H 2.215275 2.655791 1.084935 0.000000 20 C 2.310939 3.364504 2.282641 3.324248 0.000000 21 H 3.364802 4.389835 3.321029 4.326194 1.084595 22 C 2.282213 3.321032 1.399418 2.212493 1.405893 23 H 3.323977 4.326407 2.212737 2.657246 2.215974 21 22 23 21 H 0.000000 22 C 2.210383 0.000000 23 H 2.655331 1.084921 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199663 -1.458166 -0.248754 2 6 0 0.112096 -0.706558 -0.919218 3 6 0 0.109619 0.704292 -0.920809 4 6 0 1.193181 1.461334 -0.249726 5 6 0 2.192108 0.676016 0.530068 6 6 0 2.194195 -0.667864 0.531723 7 1 0 -0.351024 -1.251868 -1.733420 8 1 0 -0.354983 1.246266 -1.736308 9 1 0 2.931373 1.261980 1.070534 10 1 0 2.935374 -1.250144 1.073553 11 8 0 1.295417 2.682225 -0.331639 12 8 0 1.309645 -2.678207 -0.332885 13 6 0 -1.154049 -0.000085 1.383437 14 1 0 -0.128318 0.002328 1.751112 15 1 0 -1.821458 0.000057 2.261087 16 6 0 -1.550004 1.153427 0.494727 17 1 0 -1.367897 2.193360 0.742807 18 6 0 -2.612410 0.695190 -0.302633 19 1 0 -3.242136 1.322233 -0.925004 20 6 0 -1.546485 -1.157506 0.498474 21 1 0 -1.364437 -2.196467 0.750989 22 6 0 -2.610702 -0.704226 -0.300597 23 1 0 -3.240265 -1.335007 -0.919322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1240831 0.8868583 0.5914480 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5021108727 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 -0.000127 -0.000281 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.526533547 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000035375 -0.000007535 0.000045591 2 6 0.000092077 -0.000081597 -0.000203377 3 6 0.000162802 0.000010747 -0.000034152 4 6 -0.000016361 0.000030900 -0.000035622 5 6 -0.000051518 -0.000020995 0.000051786 6 6 0.000033723 0.000004496 -0.000037750 7 1 0.000009035 0.000003358 0.000019262 8 1 -0.000013700 0.000029142 0.000002497 9 1 -0.000016185 0.000004582 0.000016692 10 1 0.000002948 -0.000002099 -0.000008355 11 8 0.000054128 0.000000917 -0.000057449 12 8 0.000000361 0.000000407 -0.000002001 13 6 -0.000005700 0.000041310 0.000039509 14 1 -0.000023316 -0.000017277 0.000027286 15 1 -0.000010520 0.000016498 -0.000014581 16 6 0.000264334 0.000032492 0.000346057 17 1 -0.000089102 0.000037325 -0.000011570 18 6 -0.000207435 -0.000010607 -0.000315062 19 1 -0.000063240 0.000021848 0.000069614 20 6 -0.000293379 0.000064883 0.000007689 21 1 0.000052345 0.000015541 -0.000040470 22 6 0.000146927 -0.000169593 0.000141341 23 1 0.000007151 -0.000004742 -0.000006935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346057 RMS 0.000095529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326222 RMS 0.000055490 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04794 0.00145 0.00591 0.00778 0.00984 Eigenvalues --- 0.01253 0.01484 0.01754 0.02088 0.02151 Eigenvalues --- 0.02225 0.02478 0.03250 0.03461 0.04001 Eigenvalues --- 0.04178 0.04372 0.04504 0.05064 0.05441 Eigenvalues --- 0.06306 0.06393 0.06724 0.07572 0.09082 Eigenvalues --- 0.09904 0.10266 0.10494 0.10697 0.11152 Eigenvalues --- 0.11549 0.14721 0.15531 0.18560 0.19893 Eigenvalues --- 0.20550 0.20610 0.22154 0.22564 0.23798 Eigenvalues --- 0.25175 0.26558 0.28854 0.28971 0.30243 Eigenvalues --- 0.31700 0.33185 0.34547 0.34867 0.35371 Eigenvalues --- 0.35511 0.36046 0.36174 0.36258 0.36369 Eigenvalues --- 0.36634 0.36827 0.37186 0.42811 0.56301 Eigenvalues --- 0.56700 0.80975 0.83080 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D46 R4 1 -0.58054 -0.21313 0.20359 0.18969 0.18671 D12 D63 D10 D4 D50 1 0.18090 0.17482 -0.16242 -0.15980 -0.15785 RFO step: Lambda0=1.199820094D-06 Lambda=-3.74589834D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199594 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80116 -0.00001 0.00000 -0.00088 -0.00088 2.80027 R2 2.81741 0.00000 0.00000 0.00018 0.00018 2.81759 R3 2.32035 0.00000 0.00000 0.00018 0.00018 2.32052 R4 2.66613 0.00007 0.00000 0.00122 0.00123 2.66735 R5 2.04821 -0.00002 0.00000 -0.00012 -0.00012 2.04809 R6 2.80137 -0.00001 0.00000 0.00075 0.00075 2.80212 R7 2.04809 0.00002 0.00000 0.00011 0.00011 2.04820 R8 4.20854 0.00033 0.00000 -0.01099 -0.01099 4.19755 R9 2.81731 0.00001 0.00000 -0.00015 -0.00015 2.81716 R10 2.32039 0.00001 0.00000 -0.00017 -0.00017 2.32023 R11 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R12 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05912 -0.00001 0.00000 -0.00006 -0.00006 2.05906 R15 2.08359 0.00000 0.00000 -0.00004 -0.00004 2.08355 R16 2.85166 -0.00003 0.00000 0.00004 0.00004 2.85170 R17 2.85141 0.00002 0.00000 -0.00012 -0.00012 2.85130 R18 2.04943 0.00002 0.00000 0.00016 0.00016 2.04959 R19 2.65537 0.00031 0.00000 0.00280 0.00280 2.65817 R20 2.05023 0.00001 0.00000 -0.00002 -0.00002 2.05021 R21 2.64452 0.00010 0.00000 -0.00033 -0.00033 2.64419 R22 2.04959 -0.00002 0.00000 -0.00010 -0.00010 2.04948 R23 2.65675 -0.00016 0.00000 -0.00059 -0.00059 2.65616 R24 2.05020 0.00000 0.00000 0.00002 0.00002 2.05022 A1 2.04589 -0.00001 0.00000 -0.00017 -0.00017 2.04573 A2 2.13951 0.00000 0.00000 0.00039 0.00039 2.13990 A3 2.09765 0.00001 0.00000 -0.00023 -0.00023 2.09742 A4 2.10464 0.00000 0.00000 0.00056 0.00056 2.10521 A5 1.98032 0.00000 0.00000 0.00090 0.00090 1.98122 A6 2.09615 0.00001 0.00000 0.00047 0.00047 2.09661 A7 2.10468 0.00000 0.00000 -0.00087 -0.00088 2.10381 A8 2.09632 -0.00002 0.00000 -0.00051 -0.00051 2.09581 A9 1.77446 0.00011 0.00000 0.00172 0.00172 1.77618 A10 1.98077 0.00000 0.00000 -0.00097 -0.00097 1.97980 A11 1.72539 -0.00005 0.00000 0.00125 0.00125 1.72664 A12 1.62878 -0.00003 0.00000 0.00197 0.00198 1.63076 A13 2.04602 -0.00003 0.00000 0.00006 0.00006 2.04607 A14 2.13936 0.00003 0.00000 -0.00026 -0.00026 2.13910 A15 2.09769 0.00000 0.00000 0.00021 0.00021 2.09790 A16 2.12756 0.00002 0.00000 -0.00003 -0.00003 2.12752 A17 2.01720 -0.00002 0.00000 -0.00001 -0.00001 2.01719 A18 2.13803 -0.00001 0.00000 0.00002 0.00002 2.13806 A19 2.12751 0.00001 0.00000 0.00019 0.00019 2.12770 A20 2.01724 -0.00001 0.00000 -0.00010 -0.00010 2.01714 A21 2.13798 0.00000 0.00000 -0.00010 -0.00010 2.13788 A22 1.87677 0.00000 0.00000 0.00008 0.00008 1.87685 A23 2.03089 0.00000 0.00000 0.00060 0.00060 2.03149 A24 2.03133 0.00002 0.00000 -0.00034 -0.00034 2.03099 A25 1.88584 0.00000 0.00000 -0.00054 -0.00054 1.88529 A26 1.88548 -0.00002 0.00000 0.00046 0.00046 1.88593 A27 1.74437 0.00001 0.00000 -0.00030 -0.00030 1.74407 A28 1.59543 0.00016 0.00000 0.00314 0.00314 1.59857 A29 1.78610 -0.00006 0.00000 0.00166 0.00166 1.78776 A30 1.70822 -0.00002 0.00000 0.00160 0.00160 1.70982 A31 2.15821 0.00001 0.00000 0.00070 0.00069 2.15890 A32 1.85802 -0.00004 0.00000 -0.00075 -0.00076 1.85727 A33 2.17665 0.00000 0.00000 -0.00273 -0.00273 2.17392 A34 2.18449 0.00003 0.00000 -0.00058 -0.00058 2.18391 A35 1.90113 -0.00008 0.00000 -0.00033 -0.00033 1.90080 A36 2.18891 0.00006 0.00000 0.00120 0.00120 2.19010 A37 2.15866 -0.00003 0.00000 0.00026 0.00025 2.15892 A38 1.85762 0.00008 0.00000 0.00079 0.00078 1.85840 A39 2.17515 -0.00004 0.00000 0.00077 0.00077 2.17592 A40 1.90092 0.00003 0.00000 -0.00007 -0.00006 1.90086 A41 2.18936 -0.00001 0.00000 0.00016 0.00016 2.18952 A42 2.18455 -0.00001 0.00000 0.00003 0.00003 2.18458 D1 0.10771 -0.00002 0.00000 -0.00105 -0.00105 0.10666 D2 2.77952 0.00001 0.00000 0.00323 0.00323 2.78275 D3 -3.01621 -0.00001 0.00000 -0.00072 -0.00072 -3.01693 D4 -0.34441 0.00001 0.00000 0.00357 0.00357 -0.34084 D5 -0.10946 0.00000 0.00000 -0.00022 -0.00022 -0.10968 D6 3.06410 0.00000 0.00000 -0.00011 -0.00011 3.06399 D7 3.01491 0.00000 0.00000 -0.00054 -0.00054 3.01437 D8 -0.09472 0.00000 0.00000 -0.00043 -0.00043 -0.09515 D9 -0.00211 0.00005 0.00000 0.00312 0.00311 0.00101 D10 2.64052 0.00001 0.00000 -0.00254 -0.00254 2.63798 D11 -1.88256 0.00004 0.00000 0.00075 0.00075 -1.88181 D12 -2.64306 0.00002 0.00000 -0.00157 -0.00157 -2.64462 D13 -0.00043 -0.00002 0.00000 -0.00722 -0.00722 -0.00766 D14 1.75967 0.00001 0.00000 -0.00393 -0.00393 1.75574 D15 -0.10348 -0.00006 0.00000 -0.00386 -0.00386 -0.10734 D16 3.02202 -0.00007 0.00000 -0.00366 -0.00366 3.01836 D17 -2.77679 -0.00001 0.00000 0.00133 0.00132 -2.77546 D18 0.34871 -0.00002 0.00000 0.00152 0.00152 0.35023 D19 1.80354 0.00004 0.00000 -0.00124 -0.00124 1.80230 D20 -1.35415 0.00003 0.00000 -0.00104 -0.00104 -1.35519 D21 0.66485 0.00001 0.00000 0.00119 0.00119 0.66604 D22 2.84564 0.00005 0.00000 0.00312 0.00312 2.84876 D23 -1.19964 0.00003 0.00000 0.00137 0.00137 -1.19827 D24 -1.49802 -0.00001 0.00000 0.00113 0.00113 -1.49690 D25 0.68278 0.00003 0.00000 0.00305 0.00305 0.68583 D26 2.92068 0.00001 0.00000 0.00130 0.00130 2.92198 D27 2.78848 0.00000 0.00000 0.00155 0.00155 2.79004 D28 -1.31390 0.00004 0.00000 0.00348 0.00348 -1.31043 D29 0.92400 0.00002 0.00000 0.00173 0.00173 0.92573 D30 0.10469 0.00005 0.00000 0.00266 0.00266 0.10735 D31 -3.06633 0.00002 0.00000 0.00193 0.00193 -3.06440 D32 -3.02121 0.00006 0.00000 0.00247 0.00247 -3.01874 D33 0.09095 0.00003 0.00000 0.00174 0.00174 0.09269 D34 0.00258 -0.00002 0.00000 -0.00065 -0.00065 0.00193 D35 3.10999 -0.00002 0.00000 -0.00077 -0.00077 3.10922 D36 -3.10754 0.00001 0.00000 0.00013 0.00013 -3.10741 D37 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D38 0.98192 0.00000 0.00000 -0.00170 -0.00170 0.98022 D39 -0.86554 -0.00004 0.00000 -0.00607 -0.00607 -0.87162 D40 2.70345 0.00003 0.00000 0.00087 0.00087 2.70432 D41 3.09382 -0.00001 0.00000 -0.00161 -0.00161 3.09221 D42 1.24635 -0.00004 0.00000 -0.00597 -0.00598 1.24037 D43 -1.46784 0.00002 0.00000 0.00096 0.00096 -1.46688 D44 -1.22050 -0.00003 0.00000 -0.00141 -0.00141 -1.22191 D45 -3.06797 -0.00007 0.00000 -0.00577 -0.00578 -3.07374 D46 0.50103 0.00000 0.00000 0.00116 0.00116 0.50219 D47 0.86958 -0.00005 0.00000 -0.00539 -0.00539 0.86418 D48 -2.70305 -0.00003 0.00000 -0.00118 -0.00118 -2.70423 D49 -1.24234 -0.00004 0.00000 -0.00563 -0.00563 -1.24796 D50 1.46822 -0.00002 0.00000 -0.00141 -0.00141 1.46681 D51 3.07170 -0.00003 0.00000 -0.00505 -0.00505 3.06665 D52 -0.50092 -0.00002 0.00000 -0.00084 -0.00084 -0.50176 D53 -1.70156 0.00008 0.00000 -0.00035 -0.00035 -1.70190 D54 1.30505 0.00013 0.00000 0.00200 0.00200 1.30705 D55 2.94400 -0.00008 0.00000 -0.00403 -0.00403 2.93998 D56 -0.33258 -0.00003 0.00000 -0.00168 -0.00168 -0.33426 D57 0.23556 -0.00001 0.00000 0.00192 0.00192 0.23748 D58 -3.04102 0.00003 0.00000 0.00428 0.00427 -3.03676 D59 -0.00008 0.00004 0.00000 0.00138 0.00138 0.00129 D60 -3.00873 0.00000 0.00000 0.00043 0.00043 -3.00830 D61 3.00609 0.00009 0.00000 0.00356 0.00356 3.00966 D62 -0.00255 0.00005 0.00000 0.00262 0.00262 0.00007 D63 0.33270 -0.00003 0.00000 -0.00034 -0.00034 0.33236 D64 -2.94138 0.00001 0.00000 0.00062 0.00062 -2.94077 D65 3.03808 -0.00001 0.00000 0.00376 0.00376 3.04185 D66 -0.23600 0.00003 0.00000 0.00472 0.00472 -0.23128 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008235 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-1.272118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073185 -0.228433 0.037950 2 6 0 -1.169274 0.497583 -0.645673 3 6 0 -1.176425 1.908223 -0.694451 4 6 0 -0.085689 2.689505 -0.063074 5 6 0 0.922624 1.933187 0.732983 6 6 0 0.927715 0.590150 0.780388 7 1 0 -1.642468 -0.076384 -1.433884 8 1 0 -1.649174 2.420724 -1.524275 9 1 0 1.666310 2.538625 1.245184 10 1 0 1.675973 0.028142 1.333773 11 8 0 0.014214 3.906660 -0.189856 12 8 0 0.039359 -1.450445 -0.005923 13 6 0 -2.411621 1.282901 1.646617 14 1 0 -1.382214 1.298438 2.003448 15 1 0 -3.070085 1.316804 2.530322 16 6 0 -2.817119 2.402076 0.719114 17 1 0 -2.637749 3.451213 0.927645 18 6 0 -3.889615 1.913194 -0.048602 19 1 0 -4.528419 2.517000 -0.684533 20 6 0 -2.812889 0.093241 0.809781 21 1 0 -2.624118 -0.935456 1.096793 22 6 0 -3.885933 0.515015 0.005832 23 1 0 -4.521651 -0.139257 -0.581418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481841 0.000000 3 C 2.513732 1.411501 0.000000 4 C 2.919714 2.513583 1.482816 0.000000 5 C 2.479376 2.887506 2.538543 1.490779 0.000000 6 C 1.491004 2.537633 2.887883 2.479054 1.343883 7 H 2.156864 1.083802 2.168553 3.457285 3.913232 8 H 3.455766 2.168113 1.083862 2.156812 3.456451 9 H 3.484232 3.972623 3.498676 2.191758 1.087186 10 H 2.191927 3.497716 3.972981 3.483891 2.134873 11 O 4.142286 3.637337 2.380334 1.227811 2.360389 12 O 1.227967 2.380102 3.637699 4.142232 3.574227 13 C 3.215622 2.723003 2.719805 3.211159 3.517782 14 H 2.812130 2.775708 2.773598 2.808302 2.707261 15 H 4.192981 3.790930 3.786144 4.185288 4.421773 16 C 3.861701 2.864460 2.221246 2.855722 3.769049 17 H 4.572565 3.654543 2.673478 2.841608 3.875378 18 C 4.377121 3.124212 2.789004 3.882360 4.875338 19 H 5.282849 3.919619 3.406842 4.489300 5.662513 20 C 2.864468 2.232332 2.869650 3.865241 4.164776 21 H 2.851016 2.684467 3.659356 4.574851 4.576117 22 C 3.884687 2.793743 3.126158 4.378928 5.065786 23 H 4.492262 3.412935 3.923709 5.286619 5.971834 6 7 8 9 10 6 C 0.000000 7 H 3.457326 0.000000 8 H 3.911883 2.498752 0.000000 9 H 2.134974 4.996367 4.321601 0.000000 10 H 1.087189 4.322373 4.994947 2.512065 0.000000 11 O 3.574227 4.489637 2.599143 2.580751 4.486178 12 O 2.360400 2.599165 4.488038 4.486080 2.580602 13 C 3.518724 3.453801 3.454059 4.285734 4.287275 14 H 2.708010 3.711216 3.711553 3.377355 3.378554 15 H 4.424104 4.437792 4.435919 5.057456 5.061369 16 C 4.160602 3.486828 2.529276 4.516252 5.118716 17 H 4.573828 4.360201 2.837446 4.411187 5.521826 18 C 5.064023 3.305616 2.730342 5.738758 6.036568 19 H 5.968931 3.951694 3.000748 6.488370 6.983012 20 C 3.773579 2.536275 3.495601 5.121787 4.519811 21 H 3.878544 2.847099 4.368576 5.522593 4.413102 22 C 4.876145 2.730508 3.313012 6.038079 5.738927 23 H 5.664110 3.003390 3.961516 6.985585 6.488955 11 12 13 14 15 11 O 0.000000 12 O 5.360321 0.000000 13 C 4.017639 4.026087 0.000000 14 H 3.682855 3.689823 1.089610 0.000000 15 H 4.860003 4.874305 1.102569 1.768288 0.000000 16 C 3.332635 4.850470 1.509053 2.219568 2.126565 17 H 2.913615 5.662571 2.295568 2.714436 2.703921 18 C 4.385629 5.172303 2.335702 3.297862 2.770949 19 H 4.776126 6.088163 3.382025 4.313785 3.728605 20 C 4.851181 3.344198 1.508842 2.219048 2.126857 21 H 5.662363 2.928363 2.295337 2.711943 2.706763 22 C 5.172302 4.389885 2.335684 3.297398 2.771556 23 H 6.090718 4.780505 3.382145 4.313301 3.729622 16 17 18 19 20 16 C 0.000000 17 H 1.084596 0.000000 18 C 1.406642 2.210369 0.000000 19 H 2.216299 2.654525 1.084924 0.000000 20 C 2.310618 3.364602 2.282189 3.324248 0.000000 21 H 3.364374 4.389951 3.320876 4.326539 1.084541 22 C 2.283010 3.320989 1.399243 2.212993 1.405578 23 H 3.324934 4.326412 2.212672 2.658267 2.215707 21 22 23 21 H 0.000000 22 C 2.210484 0.000000 23 H 2.655364 1.084929 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197721 -1.459559 -0.249653 2 6 0 0.111766 -0.706416 -0.919972 3 6 0 0.109440 0.705084 -0.919590 4 6 0 1.195199 1.460153 -0.248963 5 6 0 2.192000 0.673109 0.531658 6 6 0 2.192486 -0.670774 0.532239 7 1 0 -0.354064 -1.250945 -1.733063 8 1 0 -0.352183 1.247804 -1.736361 9 1 0 2.931572 1.257783 1.073103 10 1 0 2.932629 -1.254281 1.074168 11 8 0 1.300232 2.680638 -0.332063 12 8 0 1.307069 -2.679677 -0.334842 13 6 0 -1.154482 0.002793 1.384022 14 1 0 -0.129204 0.002363 1.752877 15 1 0 -1.822961 0.008133 2.260815 16 6 0 -1.545902 1.154989 0.491566 17 1 0 -1.365772 2.195603 0.738597 18 6 0 -2.610970 0.696828 -0.304901 19 1 0 -3.240591 1.324610 -0.926615 20 6 0 -1.549693 -1.155605 0.501679 21 1 0 -1.367345 -2.194318 0.754763 22 6 0 -2.612141 -0.702403 -0.299235 23 1 0 -3.243038 -1.333635 -0.916153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1238909 0.8867749 0.5914646 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4727166347 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000053 0.000633 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.526533061 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 -0.000010974 0.000011114 -0.000005020 2 6 -0.000066761 0.000173813 0.000031497 3 6 0.000058015 -0.000260090 0.000004608 4 6 0.000021476 0.000013699 -0.000003649 5 6 -0.000027033 -0.000001645 0.000034691 6 6 0.000021272 0.000003979 -0.000020563 7 1 0.000051823 0.000013195 -0.000037666 8 1 -0.000022916 0.000000676 0.000009206 9 1 -0.000009201 0.000001909 0.000010847 10 1 0.000002803 0.000000790 -0.000003001 11 8 0.000023258 -0.000005924 -0.000043521 12 8 -0.000011121 0.000001738 0.000009333 13 6 -0.000009704 -0.000050150 -0.000050418 14 1 0.000011113 0.000009821 0.000006308 15 1 -0.000013994 -0.000017033 -0.000008301 16 6 -0.000402984 -0.000057053 -0.000272402 17 1 0.000036241 -0.000018201 0.000047885 18 6 0.000271366 0.000195278 0.000309033 19 1 -0.000006815 -0.000041566 -0.000023771 20 6 0.000113451 -0.000003770 0.000022091 21 1 -0.000013298 -0.000003913 0.000006467 22 6 -0.000034813 0.000032913 -0.000009726 23 1 0.000018797 0.000000420 -0.000013926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402984 RMS 0.000092796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372615 RMS 0.000043795 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04921 0.00301 0.00587 0.00865 0.00980 Eigenvalues --- 0.01240 0.01477 0.01752 0.02080 0.02144 Eigenvalues --- 0.02224 0.02475 0.03265 0.03450 0.04010 Eigenvalues --- 0.04193 0.04375 0.04516 0.05080 0.05449 Eigenvalues --- 0.06308 0.06394 0.06713 0.07559 0.09071 Eigenvalues --- 0.09896 0.10265 0.10490 0.10693 0.11152 Eigenvalues --- 0.11553 0.14732 0.15559 0.18567 0.19895 Eigenvalues --- 0.20547 0.20617 0.22191 0.22571 0.23820 Eigenvalues --- 0.25175 0.26952 0.28884 0.28975 0.30247 Eigenvalues --- 0.31734 0.33187 0.34558 0.34871 0.35392 Eigenvalues --- 0.35513 0.36059 0.36175 0.36261 0.36435 Eigenvalues --- 0.36635 0.36835 0.37219 0.43094 0.56323 Eigenvalues --- 0.56711 0.80975 0.83080 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D46 D12 1 -0.58300 -0.20979 0.20204 0.18871 0.18827 R4 D63 D4 D10 D50 1 0.18597 0.17121 -0.16597 -0.15808 -0.15301 RFO step: Lambda0=1.935588879D-08 Lambda=-2.70981150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180424 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80027 -0.00001 0.00000 0.00074 0.00074 2.80101 R2 2.81759 0.00000 0.00000 -0.00015 -0.00015 2.81744 R3 2.32052 0.00000 0.00000 -0.00014 -0.00014 2.32038 R4 2.66735 -0.00019 0.00000 -0.00038 -0.00038 2.66697 R5 2.04809 0.00000 0.00000 0.00007 0.00007 2.04816 R6 2.80212 0.00002 0.00000 -0.00063 -0.00063 2.80149 R7 2.04820 0.00000 0.00000 -0.00005 -0.00005 2.04815 R8 4.19755 0.00004 0.00000 0.00687 0.00687 4.20442 R9 2.81716 -0.00001 0.00000 0.00017 0.00017 2.81733 R10 2.32023 0.00000 0.00000 0.00010 0.00010 2.32033 R11 2.53957 -0.00001 0.00000 -0.00001 -0.00001 2.53956 R12 2.05448 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05906 0.00001 0.00000 0.00001 0.00001 2.05908 R15 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 R16 2.85170 0.00003 0.00000 -0.00011 -0.00011 2.85159 R17 2.85130 -0.00009 0.00000 0.00021 0.00021 2.85150 R18 2.04959 0.00000 0.00000 -0.00006 -0.00006 2.04953 R19 2.65817 -0.00037 0.00000 -0.00127 -0.00127 2.65690 R20 2.05021 -0.00001 0.00000 0.00001 0.00001 2.05022 R21 2.64419 0.00001 0.00000 0.00006 0.00006 2.64424 R22 2.04948 0.00000 0.00000 0.00006 0.00006 2.04954 R23 2.65616 0.00001 0.00000 0.00054 0.00054 2.65670 R24 2.05022 0.00000 0.00000 -0.00001 -0.00001 2.05021 A1 2.04573 0.00000 0.00000 0.00014 0.00014 2.04586 A2 2.13990 -0.00001 0.00000 -0.00033 -0.00033 2.13956 A3 2.09742 0.00000 0.00000 0.00021 0.00021 2.09763 A4 2.10521 0.00001 0.00000 -0.00057 -0.00057 2.10464 A5 1.98122 -0.00001 0.00000 -0.00073 -0.00073 1.98048 A6 2.09661 -0.00002 0.00000 -0.00046 -0.00046 2.09615 A7 2.10381 0.00002 0.00000 0.00059 0.00059 2.10440 A8 2.09581 -0.00001 0.00000 0.00028 0.00028 2.09609 A9 1.77618 -0.00004 0.00000 -0.00142 -0.00142 1.77476 A10 1.97980 -0.00001 0.00000 0.00057 0.00057 1.98038 A11 1.72664 0.00001 0.00000 -0.00032 -0.00032 1.72632 A12 1.63076 0.00002 0.00000 -0.00127 -0.00127 1.62949 A13 2.04607 0.00000 0.00000 -0.00016 -0.00016 2.04592 A14 2.13910 0.00000 0.00000 0.00028 0.00028 2.13938 A15 2.09790 0.00001 0.00000 -0.00013 -0.00013 2.09777 A16 2.12752 -0.00002 0.00000 0.00004 0.00004 2.12756 A17 2.01719 0.00001 0.00000 -0.00001 -0.00001 2.01718 A18 2.13806 0.00001 0.00000 -0.00004 -0.00004 2.13802 A19 2.12770 -0.00002 0.00000 -0.00015 -0.00015 2.12755 A20 2.01714 0.00001 0.00000 0.00008 0.00008 2.01721 A21 2.13788 0.00001 0.00000 0.00008 0.00008 2.13796 A22 1.87685 0.00001 0.00000 0.00003 0.00003 1.87688 A23 2.03149 0.00000 0.00000 -0.00020 -0.00020 2.03129 A24 2.03099 -0.00002 0.00000 0.00031 0.00031 2.03130 A25 1.88529 -0.00001 0.00000 0.00023 0.00023 1.88553 A26 1.88593 0.00001 0.00000 -0.00040 -0.00040 1.88554 A27 1.74407 0.00001 0.00000 0.00000 0.00001 1.74407 A28 1.59857 -0.00010 0.00000 -0.00194 -0.00194 1.59663 A29 1.78776 0.00005 0.00000 -0.00070 -0.00070 1.78706 A30 1.70982 0.00003 0.00000 -0.00125 -0.00125 1.70857 A31 2.15890 -0.00002 0.00000 -0.00010 -0.00010 2.15880 A32 1.85727 0.00003 0.00000 0.00039 0.00039 1.85765 A33 2.17392 0.00000 0.00000 0.00140 0.00140 2.17532 A34 2.18391 0.00003 0.00000 0.00045 0.00045 2.18436 A35 1.90080 0.00003 0.00000 0.00006 0.00006 1.90087 A36 2.19010 -0.00007 0.00000 -0.00057 -0.00057 2.18953 A37 2.15892 0.00004 0.00000 -0.00029 -0.00029 2.15862 A38 1.85840 -0.00008 0.00000 -0.00064 -0.00064 1.85776 A39 2.17592 0.00004 0.00000 -0.00064 -0.00064 2.17528 A40 1.90086 0.00000 0.00000 0.00004 0.00004 1.90090 A41 2.18952 0.00000 0.00000 -0.00008 -0.00008 2.18944 A42 2.18458 -0.00001 0.00000 -0.00007 -0.00007 2.18450 D1 0.10666 0.00000 0.00000 0.00143 0.00143 0.10809 D2 2.78275 -0.00002 0.00000 -0.00251 -0.00251 2.78025 D3 -3.01693 0.00000 0.00000 0.00080 0.00080 -3.01613 D4 -0.34084 -0.00002 0.00000 -0.00314 -0.00314 -0.34397 D5 -0.10968 0.00000 0.00000 -0.00027 -0.00027 -0.10995 D6 3.06399 0.00000 0.00000 -0.00059 -0.00059 3.06340 D7 3.01437 0.00000 0.00000 0.00033 0.00033 3.01470 D8 -0.09515 0.00000 0.00000 0.00002 0.00002 -0.09513 D9 0.00101 0.00001 0.00000 -0.00141 -0.00141 -0.00041 D10 2.63798 0.00001 0.00000 0.00203 0.00203 2.64001 D11 -1.88181 0.00001 0.00000 -0.00029 -0.00029 -1.88210 D12 -2.64462 0.00002 0.00000 0.00285 0.00285 -2.64177 D13 -0.00766 0.00003 0.00000 0.00630 0.00630 -0.00135 D14 1.75574 0.00002 0.00000 0.00398 0.00398 1.75972 D15 -0.10734 -0.00001 0.00000 0.00031 0.00031 -0.10702 D16 3.01836 -0.00002 0.00000 -0.00032 -0.00032 3.01804 D17 -2.77546 -0.00002 0.00000 -0.00284 -0.00284 -2.77831 D18 0.35023 -0.00002 0.00000 -0.00347 -0.00347 0.34676 D19 1.80230 -0.00004 0.00000 -0.00141 -0.00141 1.80089 D20 -1.35519 -0.00004 0.00000 -0.00204 -0.00204 -1.35723 D21 0.66604 0.00003 0.00000 -0.00116 -0.00116 0.66488 D22 2.84876 -0.00002 0.00000 -0.00195 -0.00195 2.84681 D23 -1.19827 0.00001 0.00000 -0.00116 -0.00116 -1.19944 D24 -1.49690 0.00001 0.00000 -0.00121 -0.00121 -1.49811 D25 0.68583 -0.00003 0.00000 -0.00200 -0.00200 0.68382 D26 2.92198 0.00000 0.00000 -0.00122 -0.00122 2.92076 D27 2.79004 0.00002 0.00000 -0.00150 -0.00150 2.78854 D28 -1.31043 -0.00003 0.00000 -0.00229 -0.00229 -1.31272 D29 0.92573 0.00000 0.00000 -0.00151 -0.00151 0.92422 D30 0.10735 0.00001 0.00000 0.00085 0.00085 0.10820 D31 -3.06440 0.00001 0.00000 0.00029 0.00029 -3.06411 D32 -3.01874 0.00001 0.00000 0.00146 0.00146 -3.01728 D33 0.09269 0.00001 0.00000 0.00090 0.00090 0.09359 D34 0.00193 -0.00001 0.00000 -0.00086 -0.00086 0.00107 D35 3.10922 -0.00001 0.00000 -0.00052 -0.00052 3.10870 D36 -3.10741 0.00000 0.00000 -0.00026 -0.00026 -3.10767 D37 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D38 0.98022 0.00001 0.00000 0.00215 0.00215 0.98237 D39 -0.87162 0.00002 0.00000 0.00439 0.00438 -0.86723 D40 2.70432 0.00001 0.00000 0.00029 0.00029 2.70460 D41 3.09221 0.00001 0.00000 0.00224 0.00224 3.09445 D42 1.24037 0.00002 0.00000 0.00447 0.00447 1.24484 D43 -1.46688 0.00002 0.00000 0.00037 0.00037 -1.46650 D44 -1.22191 0.00003 0.00000 0.00188 0.00188 -1.22003 D45 -3.07374 0.00004 0.00000 0.00411 0.00411 -3.06963 D46 0.50219 0.00003 0.00000 0.00001 0.00001 0.50220 D47 0.86418 0.00001 0.00000 0.00334 0.00334 0.86753 D48 -2.70423 0.00001 0.00000 -0.00032 -0.00032 -2.70455 D49 -1.24796 0.00001 0.00000 0.00340 0.00340 -1.24456 D50 1.46681 0.00001 0.00000 -0.00026 -0.00026 1.46654 D51 3.06665 0.00001 0.00000 0.00327 0.00327 3.06992 D52 -0.50176 0.00001 0.00000 -0.00039 -0.00039 -0.50216 D53 -1.70190 -0.00006 0.00000 -0.00113 -0.00113 -1.70304 D54 1.30705 -0.00009 0.00000 -0.00164 -0.00164 1.30540 D55 2.93998 0.00003 0.00000 0.00123 0.00123 2.94121 D56 -0.33426 0.00000 0.00000 0.00072 0.00072 -0.33354 D57 0.23748 0.00003 0.00000 -0.00244 -0.00244 0.23504 D58 -3.03676 0.00000 0.00000 -0.00295 -0.00295 -3.03970 D59 0.00129 -0.00001 0.00000 -0.00116 -0.00116 0.00013 D60 -3.00830 0.00002 0.00000 -0.00027 -0.00027 -3.00857 D61 3.00966 -0.00003 0.00000 -0.00158 -0.00158 3.00808 D62 0.00007 0.00000 0.00000 -0.00069 -0.00069 -0.00062 D63 0.33236 0.00001 0.00000 0.00099 0.00099 0.33335 D64 -2.94077 -0.00001 0.00000 0.00010 0.00010 -2.94066 D65 3.04185 0.00001 0.00000 -0.00262 -0.00262 3.03923 D66 -0.23128 -0.00001 0.00000 -0.00350 -0.00350 -0.23478 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007550 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-1.345164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073607 -0.228523 0.039614 2 6 0 -1.170238 0.497012 -0.644495 3 6 0 -1.176061 1.907386 -0.695330 4 6 0 -0.085578 2.689156 -0.064899 5 6 0 0.922181 1.933535 0.732685 6 6 0 0.927334 0.590546 0.781304 7 1 0 -1.641371 -0.077302 -1.433737 8 1 0 -1.650597 2.419410 -1.524392 9 1 0 1.665744 2.539440 1.244516 10 1 0 1.675426 0.029002 1.335384 11 8 0 0.015370 3.906051 -0.193851 12 8 0 0.038431 -1.450548 -0.003117 13 6 0 -2.411319 1.282231 1.646456 14 1 0 -1.381902 1.298892 2.003230 15 1 0 -3.069792 1.312960 2.530275 16 6 0 -2.818613 2.402626 0.721308 17 1 0 -2.637418 3.451326 0.930287 18 6 0 -3.890060 1.914427 -0.047075 19 1 0 -4.529201 2.518339 -0.682572 20 6 0 -2.811017 0.093572 0.807250 21 1 0 -2.623147 -0.935445 1.093824 22 6 0 -3.885341 0.516129 0.004925 23 1 0 -4.520659 -0.137518 -0.583446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482230 0.000000 3 C 2.513494 1.411301 0.000000 4 C 2.919574 2.513546 1.482484 0.000000 5 C 2.479200 2.887636 2.538214 1.490866 0.000000 6 C 1.490926 2.538003 2.887696 2.479156 1.343879 7 H 2.156737 1.083839 2.168120 3.456515 3.912627 8 H 3.456090 2.168081 1.083834 2.156888 3.456828 9 H 3.484070 3.972741 3.498335 2.191828 1.087188 10 H 2.191907 3.498108 3.972795 3.484013 2.134916 11 O 4.142115 3.637347 2.380263 1.227865 2.360423 12 O 1.227894 2.380175 3.637288 4.142021 3.574134 13 C 3.213909 2.721269 2.720412 3.212046 3.517299 14 H 2.810768 2.774574 2.773961 2.808994 2.706631 15 H 4.190070 3.788567 3.787359 4.187407 4.421797 16 C 3.862992 2.865994 2.224882 2.858268 3.770107 17 H 4.572495 3.655206 2.676182 2.843095 3.874724 18 C 4.377791 3.124645 2.790353 3.882602 4.875043 19 H 5.283855 3.920439 3.408369 4.489597 5.662377 20 C 2.861192 2.227663 2.867184 3.863381 4.162666 21 H 2.848026 2.680417 3.657433 4.573798 4.575021 22 C 3.883944 2.791754 3.125084 4.377798 5.064675 23 H 4.491409 3.410525 3.921796 5.284782 5.970424 6 7 8 9 10 6 C 0.000000 7 H 3.456975 0.000000 8 H 3.912379 2.498374 0.000000 9 H 2.134948 4.995737 4.321964 0.000000 10 H 1.087187 4.322092 4.995477 2.512100 0.000000 11 O 3.574239 4.488787 2.599208 2.580748 4.486185 12 O 2.360408 2.598887 4.488169 4.486060 2.580776 13 C 3.517601 3.453800 3.453426 4.285390 4.285887 14 H 2.706923 3.711331 3.711048 3.376796 3.377261 15 H 4.422420 4.436959 4.436065 5.057937 5.058992 16 C 4.161653 3.490009 2.531345 4.516848 5.119332 17 H 4.573153 4.362561 2.839739 4.409930 5.520601 18 C 5.064204 3.308537 2.729957 5.738101 6.036609 19 H 5.969347 3.954891 3.000802 6.487793 6.983290 20 C 3.771330 2.533632 3.491798 5.120045 4.517883 21 H 3.877143 2.844092 4.365314 5.521967 4.412056 22 C 4.875463 2.730807 3.309889 6.036962 5.738426 23 H 5.663325 3.002819 3.957337 6.984206 6.488537 11 12 13 14 15 11 O 0.000000 12 O 5.360043 0.000000 13 C 4.019947 4.023735 0.000000 14 H 3.684672 3.688115 1.089617 0.000000 15 H 4.864484 4.869918 1.102574 1.768318 0.000000 16 C 3.336054 4.851230 1.508997 2.219390 2.126694 17 H 2.916804 5.662135 2.295429 2.713024 2.705461 18 C 4.386398 5.172816 2.335464 3.297498 2.770801 19 H 4.776790 6.089087 3.381976 4.313476 3.728968 20 C 4.850326 3.340711 1.508951 2.219355 2.126661 21 H 5.662152 2.924484 2.295291 2.712927 2.705219 22 C 5.171714 4.389062 2.335439 3.297446 2.770822 23 H 6.089154 4.779762 3.381932 4.313464 3.728829 16 17 18 19 20 16 C 0.000000 17 H 1.084562 0.000000 18 C 1.405969 2.210521 0.000000 19 H 2.215938 2.655301 1.084927 0.000000 20 C 2.310666 3.364489 2.282481 3.324338 0.000000 21 H 3.364476 4.389842 3.320917 4.326344 1.084572 22 C 2.282539 3.320992 1.399273 2.212703 1.405863 23 H 3.324407 4.326406 2.212652 2.657720 2.215923 21 22 23 21 H 0.000000 22 C 2.210407 0.000000 23 H 2.655273 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197667 -1.459211 -0.249294 2 6 0 0.111003 -0.706170 -0.919438 3 6 0 0.109687 0.705131 -0.919794 4 6 0 1.195013 1.460361 -0.249380 5 6 0 2.191422 0.673476 0.532069 6 6 0 2.192282 -0.670402 0.532616 7 1 0 -0.352613 -1.250372 -1.734061 8 1 0 -0.353852 1.248002 -1.735344 9 1 0 2.930728 1.258306 1.073713 10 1 0 2.932384 -1.253794 1.074722 11 8 0 1.300821 2.680763 -0.333511 12 8 0 1.306791 -2.679276 -0.334481 13 6 0 -1.154169 0.000536 1.383866 14 1 0 -0.128884 0.001137 1.752721 15 1 0 -1.822681 0.001725 2.260655 16 6 0 -1.547674 1.154608 0.494853 17 1 0 -1.365981 2.194576 0.743307 18 6 0 -2.611561 0.697635 -0.302685 19 1 0 -3.241667 1.325933 -0.923392 20 6 0 -1.547488 -1.156055 0.498128 21 1 0 -1.365791 -2.195261 0.749790 22 6 0 -2.611329 -0.701637 -0.300744 23 1 0 -3.241651 -1.331784 -0.919351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239693 0.8869108 0.5915480 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5156190798 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000015 -0.000055 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.526534583 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000005202 -0.000001883 0.000008615 2 6 -0.000008001 0.000016945 -0.000026446 3 6 0.000026134 -0.000036753 0.000022340 4 6 0.000003687 -0.000010730 -0.000026675 5 6 -0.000011787 0.000006868 0.000019097 6 6 0.000011804 -0.000001088 -0.000017704 7 1 0.000015248 0.000001748 -0.000008365 8 1 0.000018843 0.000001919 -0.000016685 9 1 -0.000005594 0.000000224 0.000007920 10 1 0.000001522 -0.000000617 -0.000002662 11 8 0.000015590 0.000001497 -0.000020368 12 8 -0.000002955 -0.000000085 0.000002815 13 6 -0.000027302 0.000004497 0.000009264 14 1 -0.000002580 -0.000002153 0.000002077 15 1 -0.000004022 -0.000000647 -0.000002838 16 6 0.000011283 -0.000006889 -0.000042140 17 1 -0.000043626 0.000000417 0.000042704 18 6 0.000010888 0.000025532 0.000030673 19 1 -0.000012312 -0.000006195 0.000007296 20 6 -0.000005478 0.000013164 0.000011266 21 1 0.000007573 0.000001334 -0.000005498 22 6 -0.000002530 -0.000005980 0.000012762 23 1 0.000008813 -0.000001125 -0.000007450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043626 RMS 0.000015482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087225 RMS 0.000011337 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04939 0.00379 0.00542 0.00778 0.00983 Eigenvalues --- 0.01247 0.01490 0.01745 0.02014 0.02131 Eigenvalues --- 0.02221 0.02485 0.03276 0.03408 0.03979 Eigenvalues --- 0.04206 0.04351 0.04531 0.04969 0.05442 Eigenvalues --- 0.06307 0.06398 0.06688 0.07386 0.09052 Eigenvalues --- 0.09887 0.10279 0.10482 0.10678 0.11140 Eigenvalues --- 0.11528 0.14734 0.15586 0.18557 0.19892 Eigenvalues --- 0.20537 0.20622 0.22209 0.22576 0.23824 Eigenvalues --- 0.25174 0.27109 0.28898 0.28977 0.30247 Eigenvalues --- 0.31745 0.33188 0.34560 0.34870 0.35395 Eigenvalues --- 0.35514 0.36060 0.36175 0.36262 0.36452 Eigenvalues --- 0.36635 0.36837 0.37225 0.43234 0.56325 Eigenvalues --- 0.56712 0.80974 0.83080 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D12 D46 1 -0.58443 -0.20640 0.19767 0.19286 0.18981 R4 D4 D10 D63 R23 1 0.18280 -0.16900 -0.16649 0.16586 0.14823 RFO step: Lambda0=1.120268192D-08 Lambda=-4.24257308D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071674 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80101 0.00000 0.00000 0.00016 0.00016 2.80117 R2 2.81744 0.00000 0.00000 -0.00002 -0.00002 2.81742 R3 2.32038 0.00000 0.00000 -0.00003 -0.00003 2.32036 R4 2.66697 -0.00002 0.00000 -0.00007 -0.00007 2.66690 R5 2.04816 0.00000 0.00000 0.00001 0.00001 2.04817 R6 2.80149 -0.00001 0.00000 -0.00021 -0.00021 2.80128 R7 2.04815 0.00001 0.00000 0.00001 0.00001 2.04816 R8 4.20442 0.00009 0.00000 0.00170 0.00170 4.20612 R9 2.81733 0.00000 0.00000 0.00005 0.00005 2.81738 R10 2.32033 0.00000 0.00000 0.00002 0.00002 2.32034 R11 2.53956 0.00000 0.00000 0.00001 0.00001 2.53957 R12 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05908 0.00000 0.00000 -0.00001 -0.00001 2.05907 R15 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 R16 2.85159 -0.00001 0.00000 -0.00005 -0.00005 2.85154 R17 2.85150 -0.00002 0.00000 -0.00001 -0.00001 2.85149 R18 2.04953 0.00000 0.00000 0.00001 0.00001 2.04953 R19 2.65690 -0.00002 0.00000 -0.00015 -0.00015 2.65675 R20 2.05022 0.00000 0.00000 0.00000 0.00000 2.05021 R21 2.64424 0.00001 0.00000 0.00000 0.00000 2.64425 R22 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R23 2.65670 -0.00001 0.00000 0.00005 0.00005 2.65675 R24 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04586 0.00000 0.00000 0.00002 0.00002 2.04588 A2 2.13956 0.00000 0.00000 -0.00007 -0.00007 2.13949 A3 2.09763 0.00000 0.00000 0.00006 0.00006 2.09769 A4 2.10464 0.00000 0.00000 -0.00015 -0.00015 2.10449 A5 1.98048 0.00000 0.00000 -0.00016 -0.00016 1.98032 A6 2.09615 0.00000 0.00000 -0.00010 -0.00010 2.09605 A7 2.10440 0.00001 0.00000 0.00010 0.00010 2.10450 A8 2.09609 -0.00001 0.00000 -0.00002 -0.00002 2.09607 A9 1.77476 -0.00001 0.00000 -0.00037 -0.00037 1.77440 A10 1.98038 -0.00001 0.00000 -0.00008 -0.00008 1.98029 A11 1.72632 0.00002 0.00000 0.00033 0.00033 1.72666 A12 1.62949 0.00001 0.00000 0.00006 0.00006 1.62955 A13 2.04592 0.00000 0.00000 -0.00005 -0.00005 2.04587 A14 2.13938 0.00000 0.00000 0.00007 0.00007 2.13945 A15 2.09777 0.00000 0.00000 -0.00002 -0.00002 2.09774 A16 2.12756 0.00000 0.00000 -0.00005 -0.00005 2.12751 A17 2.01718 0.00000 0.00000 0.00004 0.00004 2.01721 A18 2.13802 0.00000 0.00000 0.00000 0.00000 2.13801 A19 2.12755 0.00000 0.00000 -0.00004 -0.00004 2.12751 A20 2.01721 0.00000 0.00000 0.00002 0.00002 2.01723 A21 2.13796 0.00000 0.00000 0.00003 0.00003 2.13800 A22 1.87688 0.00000 0.00000 0.00004 0.00004 1.87692 A23 2.03129 0.00000 0.00000 0.00004 0.00004 2.03132 A24 2.03130 0.00000 0.00000 0.00001 0.00001 2.03131 A25 1.88553 0.00000 0.00000 -0.00006 -0.00006 1.88547 A26 1.88554 0.00000 0.00000 -0.00006 -0.00006 1.88548 A27 1.74407 0.00000 0.00000 0.00002 0.00002 1.74410 A28 1.59663 0.00000 0.00000 -0.00032 -0.00032 1.59632 A29 1.78706 0.00002 0.00000 0.00077 0.00077 1.78783 A30 1.70857 0.00000 0.00000 -0.00021 -0.00021 1.70836 A31 2.15880 -0.00001 0.00000 -0.00012 -0.00012 2.15868 A32 1.85765 0.00000 0.00000 -0.00002 -0.00002 1.85764 A33 2.17532 0.00000 0.00000 -0.00004 -0.00004 2.17529 A34 2.18436 0.00001 0.00000 0.00013 0.00013 2.18449 A35 1.90087 -0.00001 0.00000 0.00002 0.00002 1.90088 A36 2.18953 -0.00001 0.00000 -0.00010 -0.00010 2.18943 A37 2.15862 0.00000 0.00000 -0.00001 -0.00001 2.15861 A38 1.85776 0.00000 0.00000 -0.00012 -0.00012 1.85765 A39 2.17528 0.00000 0.00000 -0.00006 -0.00006 2.17522 A40 1.90090 0.00000 0.00000 -0.00001 -0.00001 1.90090 A41 2.18944 0.00000 0.00000 0.00001 0.00001 2.18945 A42 2.18450 0.00000 0.00000 -0.00003 -0.00003 2.18448 D1 0.10809 -0.00001 0.00000 0.00063 0.00063 0.10872 D2 2.78025 -0.00001 0.00000 -0.00028 -0.00028 2.77996 D3 -3.01613 0.00000 0.00000 0.00041 0.00041 -3.01572 D4 -0.34397 -0.00001 0.00000 -0.00050 -0.00050 -0.34448 D5 -0.10995 0.00000 0.00000 -0.00024 -0.00024 -0.11019 D6 3.06340 0.00000 0.00000 -0.00043 -0.00043 3.06296 D7 3.01470 0.00000 0.00000 -0.00003 -0.00003 3.01468 D8 -0.09513 0.00000 0.00000 -0.00022 -0.00022 -0.09535 D9 -0.00041 0.00001 0.00000 0.00010 0.00010 -0.00031 D10 2.64001 -0.00001 0.00000 0.00007 0.00007 2.64008 D11 -1.88210 0.00000 0.00000 -0.00010 -0.00010 -1.88221 D12 -2.64177 0.00002 0.00000 0.00109 0.00109 -2.64068 D13 -0.00135 -0.00001 0.00000 0.00105 0.00105 -0.00030 D14 1.75972 0.00000 0.00000 0.00089 0.00089 1.76060 D15 -0.10702 -0.00002 0.00000 -0.00115 -0.00115 -0.10817 D16 3.01804 -0.00002 0.00000 -0.00162 -0.00162 3.01642 D17 -2.77831 0.00001 0.00000 -0.00113 -0.00113 -2.77944 D18 0.34676 0.00001 0.00000 -0.00160 -0.00160 0.34516 D19 1.80089 -0.00001 0.00000 -0.00133 -0.00133 1.79955 D20 -1.35723 -0.00002 0.00000 -0.00181 -0.00181 -1.35904 D21 0.66488 0.00001 0.00000 -0.00018 -0.00018 0.66470 D22 2.84681 0.00000 0.00000 -0.00026 -0.00026 2.84656 D23 -1.19944 0.00001 0.00000 -0.00011 -0.00011 -1.19954 D24 -1.49811 0.00000 0.00000 -0.00029 -0.00029 -1.49840 D25 0.68382 0.00000 0.00000 -0.00036 -0.00036 0.68346 D26 2.92076 0.00000 0.00000 -0.00021 -0.00021 2.92054 D27 2.78854 0.00001 0.00000 -0.00027 -0.00027 2.78827 D28 -1.31272 0.00000 0.00000 -0.00034 -0.00034 -1.31306 D29 0.92422 0.00000 0.00000 -0.00019 -0.00019 0.92403 D30 0.10820 0.00001 0.00000 0.00156 0.00156 0.10976 D31 -3.06411 0.00001 0.00000 0.00093 0.00093 -3.06318 D32 -3.01728 0.00001 0.00000 0.00202 0.00202 -3.01526 D33 0.09359 0.00001 0.00000 0.00139 0.00139 0.09498 D34 0.00107 -0.00001 0.00000 -0.00087 -0.00087 0.00020 D35 3.10870 -0.00001 0.00000 -0.00066 -0.00066 3.10803 D36 -3.10767 0.00000 0.00000 -0.00020 -0.00020 -3.10787 D37 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D38 0.98237 0.00001 0.00000 0.00049 0.00049 0.98286 D39 -0.86723 -0.00002 0.00000 -0.00020 -0.00020 -0.86743 D40 2.70460 0.00001 0.00000 0.00018 0.00018 2.70479 D41 3.09445 0.00001 0.00000 0.00052 0.00052 3.09496 D42 1.24484 -0.00002 0.00000 -0.00018 -0.00018 1.24467 D43 -1.46650 0.00001 0.00000 0.00021 0.00021 -1.46630 D44 -1.22003 0.00001 0.00000 0.00044 0.00044 -1.21959 D45 -3.06963 -0.00001 0.00000 -0.00025 -0.00025 -3.06988 D46 0.50220 0.00002 0.00000 0.00013 0.00013 0.50234 D47 0.86753 0.00000 0.00000 0.00018 0.00018 0.86771 D48 -2.70455 0.00000 0.00000 -0.00024 -0.00024 -2.70480 D49 -1.24456 0.00000 0.00000 0.00017 0.00017 -1.24439 D50 1.46654 0.00000 0.00000 -0.00025 -0.00025 1.46629 D51 3.06992 -0.00001 0.00000 0.00025 0.00025 3.07018 D52 -0.50216 -0.00001 0.00000 -0.00018 -0.00018 -0.50233 D53 -1.70304 -0.00001 0.00000 -0.00070 -0.00070 -1.70374 D54 1.30540 -0.00001 0.00000 -0.00040 -0.00040 1.30501 D55 2.94121 -0.00001 0.00000 -0.00030 -0.00030 2.94090 D56 -0.33354 -0.00001 0.00000 0.00000 0.00000 -0.33354 D57 0.23504 0.00002 0.00000 0.00011 0.00011 0.23515 D58 -3.03970 0.00002 0.00000 0.00041 0.00041 -3.03929 D59 0.00013 0.00001 0.00000 -0.00013 -0.00013 0.00001 D60 -3.00857 0.00001 0.00000 0.00011 0.00011 -3.00847 D61 3.00808 0.00001 0.00000 0.00020 0.00020 3.00828 D62 -0.00062 0.00001 0.00000 0.00043 0.00043 -0.00019 D63 0.33335 0.00000 0.00000 0.00019 0.00019 0.33354 D64 -2.94066 0.00000 0.00000 -0.00004 -0.00004 -2.94071 D65 3.03923 0.00000 0.00000 -0.00024 -0.00024 3.03899 D66 -0.23478 0.00000 0.00000 -0.00046 -0.00046 -0.23525 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004873 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-2.065271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073673 -0.228484 0.039759 2 6 0 -1.170427 0.497015 -0.644373 3 6 0 -1.175899 1.907340 -0.695554 4 6 0 -0.085157 2.689051 -0.065759 5 6 0 0.921861 1.933601 0.732974 6 6 0 0.927085 0.590609 0.781642 7 1 0 -1.641117 -0.077297 -1.433891 8 1 0 -1.650551 2.419262 -1.524619 9 1 0 1.665176 2.539571 1.245089 10 1 0 1.674968 0.029105 1.336042 11 8 0 0.016976 3.905672 -0.196430 12 8 0 0.038357 -1.450495 -0.003002 13 6 0 -2.411316 1.282095 1.646525 14 1 0 -1.381944 1.298934 2.003406 15 1 0 -3.069917 1.312218 2.530268 16 6 0 -2.818939 2.402747 0.721875 17 1 0 -2.638247 3.451399 0.931546 18 6 0 -3.890246 1.914601 -0.046593 19 1 0 -4.529825 2.518525 -0.681637 20 6 0 -2.810572 0.093662 0.806803 21 1 0 -2.622557 -0.935415 1.093067 22 6 0 -3.885174 0.516281 0.004835 23 1 0 -4.520298 -0.137292 -0.583828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482314 0.000000 3 C 2.513430 1.411264 0.000000 4 C 2.919466 2.513489 1.482374 0.000000 5 C 2.479163 2.887652 2.538105 1.490894 0.000000 6 C 1.490913 2.538077 2.887633 2.479149 1.343884 7 H 2.156706 1.083846 2.168029 3.456223 3.912527 8 H 3.456064 2.168037 1.083840 2.156738 3.456862 9 H 3.484042 3.972751 3.498216 2.191878 1.087188 10 H 2.191905 3.498179 3.972731 3.484021 2.134940 11 O 4.141890 3.637242 2.380212 1.227873 2.360439 12 O 1.227880 2.380192 3.637183 4.141864 3.574123 13 C 3.213740 2.721097 2.720757 3.212859 3.516974 14 H 2.810781 2.774626 2.774346 2.809899 2.706348 15 H 4.189735 3.788267 3.787796 4.188535 4.421615 16 C 3.863307 2.866363 2.225784 2.859353 3.770120 17 H 4.573168 3.656008 2.677692 2.845006 3.875243 18 C 4.377956 3.124789 2.790857 3.883149 4.874881 19 H 5.284294 3.920898 3.409188 4.490374 5.662521 20 C 2.860551 2.226809 2.866820 3.863327 4.161957 21 H 2.847107 2.679409 3.656944 4.573624 4.574256 22 C 3.883740 2.791360 3.125022 4.377904 5.064245 23 H 4.491063 3.409933 3.921481 5.284609 5.969896 6 7 8 9 10 6 C 0.000000 7 H 3.456927 0.000000 8 H 3.912418 2.498224 0.000000 9 H 2.134951 4.995648 4.322013 0.000000 10 H 1.087188 4.322068 4.995529 2.512133 0.000000 11 O 3.574152 4.488276 2.598875 2.580846 4.486110 12 O 2.360426 2.598798 4.488067 4.486079 2.580844 13 C 3.517257 3.454000 3.453703 4.284878 4.285336 14 H 2.706667 3.711630 3.711367 3.376265 3.376767 15 H 4.422040 4.436979 4.436469 5.057587 5.058310 16 C 4.161743 3.490732 2.532220 4.516609 5.119236 17 H 4.573639 4.363628 2.841407 4.410123 5.520828 18 C 5.064149 3.309205 2.730472 5.737747 6.036422 19 H 5.969582 3.955858 3.001781 6.487738 6.983387 20 C 3.770633 2.533291 3.491359 5.119266 4.517116 21 H 3.876298 2.843433 4.364737 5.521167 4.411129 22 C 4.875119 2.730945 3.309699 6.036416 5.738000 23 H 5.662890 3.002648 3.956830 6.983596 6.488059 11 12 13 14 15 11 O 0.000000 12 O 5.359702 0.000000 13 C 4.021970 4.023541 0.000000 14 H 3.686644 3.688128 1.089612 0.000000 15 H 4.867217 4.869437 1.102572 1.768337 0.000000 16 C 3.338335 4.851501 1.508971 2.219387 2.126624 17 H 2.920429 5.662698 2.295337 2.712985 2.705244 18 C 4.387847 5.172977 2.335369 3.297442 2.770563 19 H 4.778390 6.089495 3.381889 4.313469 3.728651 20 C 4.851075 3.340150 1.508943 2.219351 2.126610 21 H 5.662691 2.923548 2.295275 2.712960 2.705094 22 C 5.172549 4.388891 2.335353 3.297423 2.770555 23 H 6.089540 4.779456 3.381854 4.313443 3.728576 16 17 18 19 20 16 C 0.000000 17 H 1.084565 0.000000 18 C 1.405891 2.210431 0.000000 19 H 2.215938 2.655311 1.084926 0.000000 20 C 2.310661 3.364469 2.282498 3.324341 0.000000 21 H 3.364473 4.389814 3.320912 4.326309 1.084572 22 C 2.282490 3.320924 1.399275 2.212645 1.405891 23 H 3.324347 4.326335 2.212657 2.657634 2.215932 21 22 23 21 H 0.000000 22 C 2.210401 0.000000 23 H 2.655259 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197057 -1.459477 -0.249332 2 6 0 0.110630 -0.705861 -0.919403 3 6 0 0.110129 0.705403 -0.919566 4 6 0 1.195851 1.459989 -0.249312 5 6 0 2.191115 0.672614 0.533155 6 6 0 2.191607 -0.671269 0.533241 7 1 0 -0.352574 -1.249591 -1.734583 8 1 0 -0.353209 1.248633 -1.734997 9 1 0 2.930266 1.257053 1.075434 10 1 0 2.931214 -1.255080 1.075572 11 8 0 1.303276 2.680172 -0.334673 12 8 0 1.305791 -2.679530 -0.334994 13 6 0 -1.154518 0.000243 1.383896 14 1 0 -0.129341 0.000544 1.753041 15 1 0 -1.823310 0.000714 2.260470 16 6 0 -1.547827 1.155021 0.495757 17 1 0 -1.366349 2.194764 0.745321 18 6 0 -2.611585 0.698753 -0.302220 19 1 0 -3.241820 1.327489 -0.922348 20 6 0 -1.547611 -1.155640 0.497148 21 1 0 -1.366146 -2.195049 0.748135 22 6 0 -2.611448 -0.700522 -0.301380 23 1 0 -3.241670 -1.330145 -0.920621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239489 0.8867832 0.5915442 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5054949436 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000053 0.000203 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.526534849 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000002958 -0.000002401 0.000010499 2 6 0.000017121 -0.000015487 -0.000019081 3 6 -0.000004527 0.000012801 -0.000006486 4 6 0.000018183 -0.000007092 -0.000006829 5 6 -0.000001039 0.000004057 0.000004890 6 6 0.000001116 0.000001491 -0.000006175 7 1 -0.000000871 -0.000000655 0.000000696 8 1 0.000009034 -0.000000802 -0.000011892 9 1 0.000000063 -0.000000708 0.000001242 10 1 0.000000427 0.000000018 -0.000000448 11 8 -0.000000521 -0.000001565 -0.000000315 12 8 -0.000002336 0.000000616 0.000002906 13 6 -0.000005875 0.000005088 0.000015226 14 1 0.000000605 0.000000671 0.000001164 15 1 0.000001175 -0.000001140 0.000000687 16 6 0.000024848 0.000010104 0.000002465 17 1 -0.000022222 0.000002422 0.000021011 18 6 -0.000025003 -0.000002335 -0.000007916 19 1 -0.000001935 0.000001748 0.000003041 20 6 -0.000007751 0.000000860 0.000005329 21 1 0.000002019 0.000000299 -0.000000977 22 6 -0.000001447 -0.000008066 -0.000005719 23 1 0.000001893 0.000000075 -0.000003318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025003 RMS 0.000008415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048304 RMS 0.000006153 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04808 0.00408 0.00659 0.00728 0.00998 Eigenvalues --- 0.01246 0.01479 0.01700 0.01940 0.02126 Eigenvalues --- 0.02219 0.02488 0.03181 0.03346 0.03919 Eigenvalues --- 0.04210 0.04298 0.04544 0.04789 0.05445 Eigenvalues --- 0.06306 0.06398 0.06675 0.07219 0.09025 Eigenvalues --- 0.09865 0.10278 0.10468 0.10659 0.11125 Eigenvalues --- 0.11496 0.14736 0.15612 0.18551 0.19894 Eigenvalues --- 0.20526 0.20625 0.22222 0.22579 0.23833 Eigenvalues --- 0.25173 0.27200 0.28904 0.28978 0.30248 Eigenvalues --- 0.31754 0.33188 0.34560 0.34869 0.35401 Eigenvalues --- 0.35514 0.36063 0.36175 0.36262 0.36472 Eigenvalues --- 0.36636 0.36841 0.37236 0.43345 0.56331 Eigenvalues --- 0.56713 0.80972 0.83079 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D12 D46 1 -0.58439 -0.20602 0.19817 0.19196 0.19114 R4 D4 D63 D10 D2 1 0.18561 -0.17357 0.16368 -0.16349 -0.15332 RFO step: Lambda0=3.267107175D-09 Lambda=-8.85054280D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040294 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80117 0.00000 0.00000 0.00008 0.00008 2.80125 R2 2.81742 0.00000 0.00000 -0.00002 -0.00002 2.81740 R3 2.32036 0.00000 0.00000 -0.00001 -0.00001 2.32034 R4 2.66690 0.00002 0.00000 0.00011 0.00011 2.66701 R5 2.04817 0.00000 0.00000 0.00001 0.00001 2.04818 R6 2.80128 0.00001 0.00000 -0.00004 -0.00004 2.80124 R7 2.04816 0.00000 0.00000 0.00001 0.00001 2.04817 R8 4.20612 0.00005 0.00000 0.00088 0.00088 4.20701 R9 2.81738 0.00000 0.00000 0.00001 0.00001 2.81739 R10 2.32034 0.00000 0.00000 0.00000 0.00000 2.32035 R11 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R12 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R15 2.08356 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.85154 0.00000 0.00000 -0.00002 -0.00002 2.85152 R17 2.85149 0.00001 0.00000 0.00005 0.00005 2.85154 R18 2.04953 0.00000 0.00000 0.00001 0.00001 2.04954 R19 2.65675 0.00002 0.00000 0.00010 0.00010 2.65685 R20 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R21 2.64425 0.00001 0.00000 -0.00001 -0.00001 2.64423 R22 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R23 2.65675 0.00001 0.00000 0.00007 0.00007 2.65682 R24 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04588 0.00000 0.00000 0.00001 0.00001 2.04589 A2 2.13949 0.00000 0.00000 -0.00004 -0.00004 2.13945 A3 2.09769 0.00000 0.00000 0.00003 0.00003 2.09772 A4 2.10449 0.00000 0.00000 -0.00004 -0.00004 2.10445 A5 1.98032 0.00000 0.00000 -0.00004 -0.00004 1.98028 A6 2.09605 0.00000 0.00000 -0.00004 -0.00004 2.09600 A7 2.10450 -0.00001 0.00000 -0.00002 -0.00002 2.10448 A8 2.09607 0.00000 0.00000 -0.00004 -0.00004 2.09603 A9 1.77440 0.00000 0.00000 -0.00024 -0.00024 1.77416 A10 1.98029 0.00000 0.00000 0.00002 0.00002 1.98032 A11 1.72666 0.00001 0.00000 0.00019 0.00019 1.72685 A12 1.62955 0.00001 0.00000 0.00015 0.00015 1.62970 A13 2.04587 0.00000 0.00000 0.00002 0.00002 2.04589 A14 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A15 2.09774 0.00000 0.00000 -0.00002 -0.00002 2.09772 A16 2.12751 0.00000 0.00000 -0.00001 -0.00001 2.12750 A17 2.01721 0.00000 0.00000 0.00002 0.00002 2.01723 A18 2.13801 0.00000 0.00000 -0.00001 -0.00001 2.13800 A19 2.12751 0.00000 0.00000 0.00001 0.00001 2.12752 A20 2.01723 0.00000 0.00000 -0.00001 -0.00001 2.01722 A21 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A22 1.87692 0.00000 0.00000 0.00000 0.00000 1.87692 A23 2.03132 0.00000 0.00000 -0.00001 -0.00001 2.03132 A24 2.03131 0.00000 0.00000 0.00001 0.00001 2.03132 A25 1.88547 0.00000 0.00000 0.00001 0.00001 1.88548 A26 1.88548 0.00000 0.00000 -0.00001 -0.00001 1.88547 A27 1.74410 0.00000 0.00000 -0.00001 -0.00001 1.74409 A28 1.59632 0.00000 0.00000 -0.00013 -0.00013 1.59619 A29 1.78783 0.00001 0.00000 0.00055 0.00055 1.78838 A30 1.70836 0.00000 0.00000 -0.00017 -0.00017 1.70820 A31 2.15868 0.00000 0.00000 -0.00007 -0.00007 2.15861 A32 1.85764 0.00000 0.00000 -0.00001 -0.00001 1.85763 A33 2.17529 0.00000 0.00000 -0.00007 -0.00007 2.17521 A34 2.18449 0.00000 0.00000 -0.00002 -0.00002 2.18447 A35 1.90088 0.00000 0.00000 -0.00001 -0.00001 1.90088 A36 2.18943 0.00000 0.00000 0.00004 0.00004 2.18946 A37 2.15861 0.00000 0.00000 -0.00004 -0.00004 2.15856 A38 1.85765 0.00001 0.00000 -0.00002 -0.00002 1.85763 A39 2.17522 0.00000 0.00000 -0.00004 -0.00004 2.17518 A40 1.90090 0.00000 0.00000 -0.00001 -0.00001 1.90089 A41 2.18945 0.00000 0.00000 0.00001 0.00001 2.18945 A42 2.18448 0.00000 0.00000 -0.00001 -0.00001 2.18447 D1 0.10872 -0.00001 0.00000 -0.00013 -0.00013 0.10858 D2 2.77996 0.00000 0.00000 -0.00040 -0.00040 2.77956 D3 -3.01572 -0.00001 0.00000 -0.00021 -0.00021 -3.01593 D4 -0.34448 0.00000 0.00000 -0.00048 -0.00048 -0.34495 D5 -0.11019 0.00000 0.00000 0.00012 0.00012 -0.11007 D6 3.06296 0.00000 0.00000 0.00001 0.00001 3.06298 D7 3.01468 0.00000 0.00000 0.00020 0.00020 3.01487 D8 -0.09535 0.00000 0.00000 0.00009 0.00009 -0.09526 D9 -0.00031 0.00001 0.00000 0.00027 0.00027 -0.00004 D10 2.64008 0.00000 0.00000 0.00019 0.00019 2.64027 D11 -1.88221 0.00000 0.00000 0.00021 0.00021 -1.88200 D12 -2.64068 0.00000 0.00000 0.00055 0.00055 -2.64013 D13 -0.00030 -0.00001 0.00000 0.00048 0.00048 0.00018 D14 1.76060 0.00000 0.00000 0.00049 0.00049 1.76109 D15 -0.10817 -0.00001 0.00000 -0.00037 -0.00037 -0.10855 D16 3.01642 0.00000 0.00000 -0.00048 -0.00048 3.01594 D17 -2.77944 0.00001 0.00000 -0.00029 -0.00029 -2.77972 D18 0.34516 0.00001 0.00000 -0.00040 -0.00040 0.34476 D19 1.79955 -0.00001 0.00000 -0.00054 -0.00054 1.79901 D20 -1.35904 0.00000 0.00000 -0.00065 -0.00065 -1.35969 D21 0.66470 0.00000 0.00000 -0.00021 -0.00021 0.66449 D22 2.84656 0.00000 0.00000 -0.00022 -0.00022 2.84634 D23 -1.19954 0.00000 0.00000 -0.00017 -0.00017 -1.19971 D24 -1.49840 0.00000 0.00000 -0.00018 -0.00018 -1.49858 D25 0.68346 0.00000 0.00000 -0.00018 -0.00018 0.68327 D26 2.92054 0.00000 0.00000 -0.00014 -0.00014 2.92041 D27 2.78827 0.00000 0.00000 -0.00026 -0.00026 2.78801 D28 -1.31306 0.00000 0.00000 -0.00026 -0.00026 -1.31332 D29 0.92403 0.00000 0.00000 -0.00022 -0.00022 0.92381 D30 0.10976 0.00000 0.00000 0.00037 0.00037 0.11012 D31 -3.06318 0.00000 0.00000 0.00022 0.00022 -3.06296 D32 -3.01526 0.00000 0.00000 0.00047 0.00047 -3.01479 D33 0.09498 0.00000 0.00000 0.00033 0.00033 0.09531 D34 0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00005 D35 3.10803 0.00000 0.00000 -0.00013 -0.00013 3.10790 D36 -3.10787 0.00000 0.00000 -0.00009 -0.00009 -3.10796 D37 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D38 0.98286 0.00000 0.00000 0.00029 0.00029 0.98316 D39 -0.86743 -0.00001 0.00000 -0.00027 -0.00027 -0.86771 D40 2.70479 0.00000 0.00000 0.00007 0.00007 2.70486 D41 3.09496 0.00000 0.00000 0.00030 0.00030 3.09526 D42 1.24467 -0.00001 0.00000 -0.00027 -0.00027 1.24440 D43 -1.46630 0.00000 0.00000 0.00008 0.00008 -1.46622 D44 -1.21959 0.00000 0.00000 0.00029 0.00029 -1.21930 D45 -3.06988 -0.00001 0.00000 -0.00028 -0.00028 -3.07016 D46 0.50234 0.00000 0.00000 0.00007 0.00007 0.50241 D47 0.86771 0.00000 0.00000 0.00017 0.00017 0.86788 D48 -2.70480 0.00000 0.00000 -0.00008 -0.00008 -2.70488 D49 -1.24439 0.00000 0.00000 0.00016 0.00016 -1.24422 D50 1.46629 0.00000 0.00000 -0.00009 -0.00009 1.46620 D51 3.07018 0.00000 0.00000 0.00016 0.00016 3.07033 D52 -0.50233 0.00000 0.00000 -0.00009 -0.00009 -0.50242 D53 -1.70374 0.00000 0.00000 -0.00033 -0.00033 -1.70407 D54 1.30501 0.00000 0.00000 -0.00022 -0.00022 1.30479 D55 2.94090 -0.00001 0.00000 -0.00014 -0.00014 2.94076 D56 -0.33354 -0.00001 0.00000 -0.00003 -0.00003 -0.33357 D57 0.23515 0.00001 0.00000 0.00021 0.00021 0.23536 D58 -3.03929 0.00001 0.00000 0.00032 0.00032 -3.03897 D59 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 D60 -3.00847 0.00000 0.00000 0.00004 0.00004 -3.00843 D61 3.00828 0.00001 0.00000 0.00007 0.00007 3.00835 D62 -0.00019 0.00000 0.00000 0.00014 0.00014 -0.00005 D63 0.33354 0.00000 0.00000 0.00007 0.00007 0.33361 D64 -2.94071 0.00000 0.00000 0.00000 0.00000 -2.94070 D65 3.03899 0.00000 0.00000 -0.00018 -0.00018 3.03881 D66 -0.23525 0.00000 0.00000 -0.00025 -0.00025 -0.23550 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002007 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-4.261904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073843 -0.228451 0.040106 2 6 0 -1.170520 0.497017 -0.644275 3 6 0 -1.175847 1.907392 -0.695686 4 6 0 -0.084910 2.689055 -0.066214 5 6 0 0.921896 1.933680 0.732868 6 6 0 0.927004 0.590698 0.781785 7 1 0 -1.640979 -0.077342 -1.433899 8 1 0 -1.650545 2.419195 -1.524807 9 1 0 1.665244 2.539671 1.244909 10 1 0 1.674801 0.029232 1.336342 11 8 0 0.017640 3.905577 -0.197492 12 8 0 0.037945 -1.450491 -0.002271 13 6 0 -2.411318 1.281930 1.646565 14 1 0 -1.381964 1.298853 2.003506 15 1 0 -3.069971 1.311647 2.530281 16 6 0 -2.819091 2.402786 0.722246 17 1 0 -2.638788 3.451408 0.932428 18 6 0 -3.890370 1.914687 -0.046385 19 1 0 -4.530103 2.518732 -0.681155 20 6 0 -2.810328 0.093672 0.806433 21 1 0 -2.622253 -0.935454 1.092490 22 6 0 -3.885068 0.516358 0.004620 23 1 0 -4.520068 -0.137147 -0.584252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482357 0.000000 3 C 2.513489 1.411321 0.000000 4 C 2.919464 2.513509 1.482355 0.000000 5 C 2.479159 2.887685 2.538106 1.490899 0.000000 6 C 1.490902 2.538115 2.887661 2.479148 1.343883 7 H 2.156719 1.083848 2.168058 3.456134 3.912470 8 H 3.456149 2.168070 1.083846 2.156740 3.456916 9 H 3.484032 3.972783 3.498212 2.191894 1.087188 10 H 2.191891 3.498216 3.972759 3.484021 2.134940 11 O 4.141861 3.637254 2.380200 1.227875 2.360429 12 O 1.227873 2.380198 3.637237 4.141862 3.574131 13 C 3.213371 2.720959 2.720980 3.213376 3.517092 14 H 2.810477 2.774598 2.774607 2.810472 2.706529 15 H 4.189231 3.788053 3.788070 4.189227 4.421834 16 C 3.863303 2.866552 2.226251 2.859959 3.770299 17 H 4.573461 3.656532 2.678607 2.846183 3.875795 18 C 4.377944 3.124875 2.791107 3.883499 4.874987 19 H 5.284458 3.921160 3.409543 4.490758 5.662689 20 C 2.859960 2.226256 2.866613 3.863344 4.161795 21 H 2.846359 2.678779 3.656697 4.573595 4.574085 22 C 3.883482 2.791095 3.124944 4.377993 5.064192 23 H 4.490777 3.409581 3.921271 5.284544 5.969766 6 7 8 9 10 6 C 0.000000 7 H 3.456887 0.000000 8 H 3.912483 2.498210 0.000000 9 H 2.134942 4.995586 4.322071 0.000000 10 H 1.087188 4.322035 4.995600 2.512121 0.000000 11 O 3.574122 4.488136 2.598834 2.580857 4.486076 12 O 2.360428 2.598823 4.488160 4.486084 2.580846 13 C 3.517107 3.454027 3.453947 4.285043 4.285074 14 H 2.706552 3.711706 3.711643 3.376474 3.376516 15 H 4.421857 4.436895 4.436797 5.057913 5.057958 16 C 4.161783 3.491124 2.532788 4.516766 5.119173 17 H 4.573973 4.364311 2.842550 4.410623 5.521004 18 C 5.064178 3.309552 2.730765 5.737847 6.036389 19 H 5.969718 3.956421 3.002251 6.487873 6.983462 20 C 3.770318 2.532925 3.491108 5.119172 4.516785 21 H 3.875939 2.842868 4.364416 5.521083 4.410755 22 C 4.874992 2.730889 3.309536 6.036395 5.737849 23 H 5.662721 3.002437 3.956474 6.983500 6.487894 11 12 13 14 15 11 O 0.000000 12 O 5.359663 0.000000 13 C 4.022923 4.022894 0.000000 14 H 3.687587 3.687571 1.089616 0.000000 15 H 4.868527 4.868508 1.102570 1.768339 0.000000 16 C 3.339362 4.851321 1.508961 2.219376 2.126620 17 H 2.922258 5.662789 2.295293 2.712989 2.705112 18 C 4.388509 5.172816 2.335392 3.297485 2.770545 19 H 4.779041 6.089555 3.381895 4.313502 3.728588 20 C 4.851380 3.339327 1.508970 2.219385 2.126624 21 H 5.662921 2.922399 2.295274 2.713005 2.705025 22 C 5.172889 4.388459 2.335385 3.297480 2.770529 23 H 6.089663 4.779022 3.381886 4.313500 3.728552 16 17 18 19 20 16 C 0.000000 17 H 1.084571 0.000000 18 C 1.405942 2.210440 0.000000 19 H 2.215974 2.655299 1.084926 0.000000 20 C 2.310665 3.364476 2.282517 3.324374 0.000000 21 H 3.364472 4.389813 3.320912 4.326328 1.084574 22 C 2.282521 3.320928 1.399268 2.212659 1.405927 23 H 3.324383 4.326345 2.212655 2.657666 2.215963 21 22 23 21 H 0.000000 22 C 2.210412 0.000000 23 H 2.655270 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196415 -1.459767 -0.249332 2 6 0 0.110318 -0.705652 -0.919470 3 6 0 0.110399 0.705669 -0.919469 4 6 0 1.196537 1.459697 -0.249303 5 6 0 2.191323 0.671862 0.533320 6 6 0 2.191282 -0.672020 0.533283 7 1 0 -0.352803 -1.249060 -1.734916 8 1 0 -0.352796 1.249150 -1.734822 9 1 0 2.930676 1.255945 1.075705 10 1 0 2.930607 -1.256176 1.075628 11 8 0 1.304764 2.679792 -0.334930 12 8 0 1.304528 -2.679871 -0.334948 13 6 0 -1.154577 0.000041 1.383931 14 1 0 -0.129428 0.000005 1.753163 15 1 0 -1.823443 0.000072 2.260446 16 6 0 -1.547661 1.155378 0.496437 17 1 0 -1.366263 2.194949 0.746798 18 6 0 -2.611510 0.699710 -0.301852 19 1 0 -3.241694 1.328925 -0.921546 20 6 0 -1.547755 -1.155287 0.496453 21 1 0 -1.366554 -2.194864 0.746950 22 6 0 -2.611571 -0.699558 -0.301819 23 1 0 -3.241845 -1.328740 -0.921455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239355 0.8867578 0.5915399 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4996862765 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000007 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.526534895 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 0.000002164 0.000002298 -0.000002146 2 6 0.000009928 0.000008084 -0.000004340 3 6 -0.000004294 -0.000010059 0.000004397 4 6 0.000001187 -0.000002518 -0.000004401 5 6 -0.000000840 -0.000000425 -0.000000218 6 6 -0.000000646 -0.000001146 0.000001795 7 1 -0.000002383 -0.000001187 0.000002044 8 1 0.000005880 0.000000186 -0.000004162 9 1 0.000000810 0.000000062 -0.000001037 10 1 0.000000161 -0.000000127 0.000000136 11 8 -0.000001557 0.000001086 0.000003401 12 8 0.000000571 -0.000002184 0.000002350 13 6 -0.000005953 0.000000698 0.000004597 14 1 0.000000097 -0.000000096 -0.000001090 15 1 0.000000588 -0.000000451 0.000000665 16 6 -0.000004343 -0.000005225 -0.000011909 17 1 -0.000005918 0.000000467 0.000005233 18 6 0.000006289 -0.000001298 0.000007191 19 1 -0.000000647 -0.000000169 0.000000418 20 6 0.000001180 0.000003421 0.000001820 21 1 0.000000104 0.000000265 -0.000001004 22 6 -0.000003018 0.000008187 -0.000003089 23 1 0.000000640 0.000000132 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011909 RMS 0.000003745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012313 RMS 0.000002248 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04753 0.00464 0.00714 0.00783 0.00989 Eigenvalues --- 0.01238 0.01430 0.01706 0.01932 0.02122 Eigenvalues --- 0.02218 0.02490 0.02979 0.03343 0.03884 Eigenvalues --- 0.04207 0.04264 0.04555 0.04703 0.05456 Eigenvalues --- 0.06315 0.06400 0.06662 0.07100 0.09013 Eigenvalues --- 0.09858 0.10294 0.10458 0.10653 0.11117 Eigenvalues --- 0.11479 0.14726 0.15629 0.18552 0.19895 Eigenvalues --- 0.20512 0.20624 0.22231 0.22583 0.23838 Eigenvalues --- 0.25170 0.27311 0.28913 0.28985 0.30250 Eigenvalues --- 0.31765 0.33188 0.34560 0.34867 0.35410 Eigenvalues --- 0.35515 0.36065 0.36175 0.36262 0.36493 Eigenvalues --- 0.36637 0.36845 0.37250 0.43479 0.56345 Eigenvalues --- 0.56717 0.80971 0.83079 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D46 R4 1 0.60662 0.20493 -0.19432 -0.19140 -0.18681 D12 D4 D63 D10 R23 1 -0.18411 0.16714 -0.16125 0.16083 -0.14881 RFO step: Lambda0=8.207854986D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80125 0.00000 0.00000 0.00001 0.00001 2.80125 R2 2.81740 0.00000 0.00000 0.00000 0.00000 2.81739 R3 2.32034 0.00000 0.00000 0.00000 0.00000 2.32035 R4 2.66701 0.00000 0.00000 -0.00002 -0.00002 2.66699 R5 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R6 2.80124 0.00000 0.00000 0.00000 0.00000 2.80124 R7 2.04817 0.00000 0.00000 0.00001 0.00001 2.04818 R8 4.20701 0.00001 0.00000 0.00001 0.00001 4.20701 R9 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R10 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R11 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R12 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R15 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.85152 0.00000 0.00000 0.00001 0.00001 2.85153 R17 2.85154 0.00000 0.00000 -0.00001 -0.00001 2.85153 R18 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R19 2.65685 -0.00001 0.00000 -0.00003 -0.00003 2.65682 R20 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R21 2.64423 -0.00001 0.00000 -0.00002 -0.00002 2.64422 R22 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R23 2.65682 0.00000 0.00000 0.00002 0.00002 2.65684 R24 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A2 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A3 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A4 2.10445 0.00000 0.00000 0.00001 0.00001 2.10446 A5 1.98028 0.00000 0.00000 -0.00001 -0.00001 1.98027 A6 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A7 2.10448 0.00000 0.00000 0.00000 0.00000 2.10449 A8 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09602 A9 1.77416 0.00001 0.00000 0.00001 0.00001 1.77416 A10 1.98032 0.00000 0.00000 -0.00004 -0.00004 1.98027 A11 1.72685 0.00000 0.00000 0.00003 0.00003 1.72688 A12 1.62970 0.00000 0.00000 0.00007 0.00007 1.62977 A13 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A14 2.13945 0.00000 0.00000 0.00000 0.00000 2.13946 A15 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A16 2.12750 0.00000 0.00000 0.00001 0.00001 2.12751 A17 2.01723 0.00000 0.00000 -0.00001 -0.00001 2.01722 A18 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A19 2.12752 0.00000 0.00000 0.00000 0.00000 2.12751 A20 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A21 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A22 1.87692 0.00000 0.00000 0.00001 0.00001 1.87692 A23 2.03132 0.00000 0.00000 -0.00001 -0.00001 2.03131 A24 2.03132 0.00000 0.00000 -0.00001 -0.00001 2.03131 A25 1.88548 0.00000 0.00000 0.00001 0.00001 1.88549 A26 1.88547 0.00000 0.00000 0.00002 0.00002 1.88549 A27 1.74409 0.00000 0.00000 -0.00001 -0.00001 1.74407 A28 1.59619 0.00000 0.00000 -0.00001 -0.00001 1.59618 A29 1.78838 0.00000 0.00000 0.00014 0.00014 1.78852 A30 1.70820 0.00000 0.00000 0.00002 0.00002 1.70822 A31 2.15861 0.00000 0.00000 -0.00003 -0.00003 2.15858 A32 1.85763 0.00000 0.00000 0.00000 0.00000 1.85763 A33 2.17521 0.00000 0.00000 -0.00004 -0.00004 2.17517 A34 2.18447 0.00000 0.00000 0.00000 0.00000 2.18446 A35 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A36 2.18946 0.00000 0.00000 0.00000 0.00000 2.18947 A37 2.15856 0.00000 0.00000 0.00001 0.00001 2.15857 A38 1.85763 0.00000 0.00000 -0.00001 -0.00001 1.85762 A39 2.17518 0.00000 0.00000 -0.00001 -0.00001 2.17517 A40 1.90089 0.00000 0.00000 -0.00001 -0.00001 1.90088 A41 2.18945 0.00000 0.00000 0.00001 0.00001 2.18946 A42 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 D1 0.10858 0.00000 0.00000 -0.00005 -0.00005 0.10853 D2 2.77956 0.00000 0.00000 -0.00007 -0.00007 2.77949 D3 -3.01593 0.00000 0.00000 -0.00006 -0.00006 -3.01599 D4 -0.34495 0.00000 0.00000 -0.00007 -0.00007 -0.34503 D5 -0.11007 0.00000 0.00000 0.00004 0.00004 -0.11003 D6 3.06298 0.00000 0.00000 0.00005 0.00005 3.06303 D7 3.01487 0.00000 0.00000 0.00005 0.00005 3.01492 D8 -0.09526 0.00000 0.00000 0.00005 0.00005 -0.09521 D9 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D10 2.64027 0.00000 0.00000 -0.00012 -0.00012 2.64015 D11 -1.88200 0.00000 0.00000 -0.00004 -0.00004 -1.88203 D12 -2.64013 0.00000 0.00000 0.00003 0.00003 -2.64011 D13 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00008 D14 1.76109 0.00000 0.00000 -0.00002 -0.00002 1.76107 D15 -0.10855 0.00000 0.00000 0.00005 0.00005 -0.10850 D16 3.01594 0.00000 0.00000 0.00006 0.00006 3.01600 D17 -2.77972 0.00000 0.00000 0.00016 0.00016 -2.77956 D18 0.34476 0.00000 0.00000 0.00017 0.00017 0.34493 D19 1.79901 0.00000 0.00000 0.00008 0.00008 1.79909 D20 -1.35969 0.00000 0.00000 0.00009 0.00009 -1.35960 D21 0.66449 0.00000 0.00000 0.00000 0.00000 0.66448 D22 2.84634 0.00000 0.00000 -0.00002 -0.00002 2.84632 D23 -1.19971 0.00000 0.00000 0.00000 0.00000 -1.19971 D24 -1.49858 0.00000 0.00000 -0.00002 -0.00002 -1.49860 D25 0.68327 0.00000 0.00000 -0.00003 -0.00003 0.68324 D26 2.92041 0.00000 0.00000 -0.00002 -0.00002 2.92039 D27 2.78801 0.00000 0.00000 0.00001 0.00001 2.78802 D28 -1.31332 0.00000 0.00000 -0.00001 -0.00001 -1.31332 D29 0.92381 0.00000 0.00000 0.00001 0.00001 0.92382 D30 0.11012 0.00000 0.00000 -0.00006 -0.00006 0.11006 D31 -3.06296 0.00000 0.00000 -0.00006 -0.00006 -3.06302 D32 -3.01479 0.00000 0.00000 -0.00007 -0.00007 -3.01486 D33 0.09531 0.00000 0.00000 -0.00007 -0.00007 0.09524 D34 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D35 3.10790 0.00000 0.00000 0.00001 0.00001 3.10791 D36 -3.10796 0.00000 0.00000 0.00002 0.00002 -3.10794 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 0.98316 0.00000 0.00000 -0.00001 -0.00001 0.98314 D39 -0.86771 0.00000 0.00000 -0.00016 -0.00016 -0.86787 D40 2.70486 0.00000 0.00000 0.00001 0.00001 2.70487 D41 3.09526 0.00000 0.00000 0.00000 0.00000 3.09526 D42 1.24440 0.00000 0.00000 -0.00015 -0.00015 1.24425 D43 -1.46622 0.00000 0.00000 0.00002 0.00002 -1.46620 D44 -1.21930 0.00000 0.00000 0.00002 0.00002 -1.21928 D45 -3.07016 0.00000 0.00000 -0.00013 -0.00013 -3.07030 D46 0.50241 0.00000 0.00000 0.00004 0.00004 0.50244 D47 0.86788 0.00000 0.00000 0.00002 0.00002 0.86790 D48 -2.70488 0.00000 0.00000 0.00000 0.00000 -2.70488 D49 -1.24422 0.00000 0.00000 0.00000 0.00000 -1.24422 D50 1.46620 0.00000 0.00000 -0.00001 -0.00001 1.46619 D51 3.07033 0.00000 0.00000 -0.00001 -0.00001 3.07032 D52 -0.50242 0.00000 0.00000 -0.00003 -0.00003 -0.50245 D53 -1.70407 0.00000 0.00000 -0.00008 -0.00008 -1.70415 D54 1.30479 0.00000 0.00000 -0.00004 -0.00004 1.30475 D55 2.94076 0.00000 0.00000 -0.00008 -0.00008 2.94069 D56 -0.33357 0.00000 0.00000 -0.00003 -0.00003 -0.33360 D57 0.23536 0.00000 0.00000 0.00009 0.00009 0.23545 D58 -3.03897 0.00000 0.00000 0.00014 0.00014 -3.03883 D59 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D60 -3.00843 0.00000 0.00000 0.00001 0.00001 -3.00842 D61 3.00835 0.00000 0.00000 0.00006 0.00006 3.00841 D62 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D63 0.33361 0.00000 0.00000 0.00002 0.00002 0.33363 D64 -2.94070 0.00000 0.00000 0.00002 0.00002 -2.94068 D65 3.03881 0.00000 0.00000 0.00000 0.00000 3.03882 D66 -0.23550 0.00000 0.00000 0.00001 0.00001 -0.23549 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-3.197168D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4909 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4113 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4824 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2263 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0872 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0896 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,16) 1.509 -DE/DX = 0.0 ! ! R17 R(13,20) 1.509 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4059 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R21 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R23 R(20,22) 1.4059 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.221 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5814 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.1903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5763 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.4617 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.0922 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.578 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.0935 -DE/DX = 0.0 ! ! A9 A(2,3,16) 101.6516 -DE/DX = 0.0 ! ! A10 A(4,3,8) 113.4638 -DE/DX = 0.0 ! ! A11 A(4,3,16) 98.9411 -DE/DX = 0.0 ! ! A12 A(8,3,16) 93.375 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.2206 -DE/DX = 0.0 ! ! A14 A(3,4,11) 122.5816 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1905 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.897 -DE/DX = 0.0 ! ! A17 A(4,5,9) 115.5788 -DE/DX = 0.0 ! ! A18 A(6,5,9) 122.4984 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.8977 -DE/DX = 0.0 ! ! A20 A(1,6,10) 115.5783 -DE/DX = 0.0 ! ! A21 A(5,6,10) 122.4983 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.5394 -DE/DX = 0.0 ! ! A23 A(14,13,16) 116.3859 -DE/DX = 0.0 ! ! A24 A(14,13,20) 116.3861 -DE/DX = 0.0 ! ! A25 A(15,13,16) 108.0298 -DE/DX = 0.0 ! ! A26 A(15,13,20) 108.0295 -DE/DX = 0.0 ! ! A27 A(16,13,20) 99.9289 -DE/DX = 0.0 ! ! A28 A(3,16,13) 91.4548 -DE/DX = 0.0 ! ! A29 A(3,16,17) 102.4665 -DE/DX = 0.0 ! ! A30 A(3,16,18) 97.8724 -DE/DX = 0.0 ! ! A31 A(13,16,17) 123.6795 -DE/DX = 0.0 ! ! A32 A(13,16,18) 106.4343 -DE/DX = 0.0 ! ! A33 A(17,16,18) 124.6304 -DE/DX = 0.0 ! ! A34 A(16,18,19) 125.1608 -DE/DX = 0.0 ! ! A35 A(16,18,22) 108.9123 -DE/DX = 0.0 ! ! A36 A(19,18,22) 125.447 -DE/DX = 0.0 ! ! A37 A(13,20,21) 123.6766 -DE/DX = 0.0 ! ! A38 A(13,20,22) 106.4341 -DE/DX = 0.0 ! ! A39 A(21,20,22) 124.6287 -DE/DX = 0.0 ! ! A40 A(18,22,20) 108.9128 -DE/DX = 0.0 ! ! A41 A(18,22,23) 125.4465 -DE/DX = 0.0 ! ! A42 A(20,22,23) 125.1609 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.2213 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 159.2572 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -172.8003 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -19.7644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -6.3067 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 175.4956 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 172.7395 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) -5.4581 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0022 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 151.2764 -DE/DX = 0.0 ! ! D11 D(1,2,3,16) -107.8305 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -151.2685 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.0101 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 100.9032 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -6.2193 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 172.8004 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -159.2665 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) 19.7532 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) 103.0756 -DE/DX = 0.0 ! ! D20 D(16,3,4,11) -77.9046 -DE/DX = 0.0 ! ! D21 D(2,3,16,13) 38.0723 -DE/DX = 0.0 ! ! D22 D(2,3,16,17) 163.0834 -DE/DX = 0.0 ! ! D23 D(2,3,16,18) -68.7385 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) -85.8623 -DE/DX = 0.0 ! ! D25 D(4,3,16,17) 39.1488 -DE/DX = 0.0 ! ! D26 D(4,3,16,18) 167.3269 -DE/DX = 0.0 ! ! D27 D(8,3,16,13) 159.7414 -DE/DX = 0.0 ! ! D28 D(8,3,16,17) -75.2475 -DE/DX = 0.0 ! ! D29 D(8,3,16,18) 52.9307 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 6.3096 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) -175.4946 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -172.7348 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) 5.461 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -0.0027 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 178.0697 -DE/DX = 0.0 ! ! D36 D(9,5,6,1) -178.0731 -DE/DX = 0.0 ! ! D37 D(9,5,6,10) -0.0007 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 56.3307 -DE/DX = 0.0 ! ! D39 D(14,13,16,17) -49.7159 -DE/DX = 0.0 ! ! D40 D(14,13,16,18) 154.9772 -DE/DX = 0.0 ! ! D41 D(15,13,16,3) 177.3454 -DE/DX = 0.0 ! ! D42 D(15,13,16,17) 71.2988 -DE/DX = 0.0 ! ! D43 D(15,13,16,18) -84.0081 -DE/DX = 0.0 ! ! D44 D(20,13,16,3) -69.8608 -DE/DX = 0.0 ! ! D45 D(20,13,16,17) -175.9073 -DE/DX = 0.0 ! ! D46 D(20,13,16,18) 28.7858 -DE/DX = 0.0 ! ! D47 D(14,13,20,21) 49.7259 -DE/DX = 0.0 ! ! D48 D(14,13,20,22) -154.9781 -DE/DX = 0.0 ! ! D49 D(15,13,20,21) -71.2887 -DE/DX = 0.0 ! ! D50 D(15,13,20,22) 84.0073 -DE/DX = 0.0 ! ! D51 D(16,13,20,21) 175.9172 -DE/DX = 0.0 ! ! D52 D(16,13,20,22) -28.7867 -DE/DX = 0.0 ! ! D53 D(3,16,18,19) -97.6359 -DE/DX = 0.0 ! ! D54 D(3,16,18,22) 74.7587 -DE/DX = 0.0 ! ! D55 D(13,16,18,19) 168.4934 -DE/DX = 0.0 ! ! D56 D(13,16,18,22) -19.112 -DE/DX = 0.0 ! ! D57 D(17,16,18,19) 13.4852 -DE/DX = 0.0 ! ! D58 D(17,16,18,22) -174.1202 -DE/DX = 0.0 ! ! D59 D(16,18,22,20) -0.0016 -DE/DX = 0.0 ! ! D60 D(16,18,22,23) -172.3704 -DE/DX = 0.0 ! ! D61 D(19,18,22,20) 172.3659 -DE/DX = 0.0 ! ! D62 D(19,18,22,23) -0.0029 -DE/DX = 0.0 ! ! D63 D(13,20,22,18) 19.1144 -DE/DX = 0.0 ! ! D64 D(13,20,22,23) -168.4898 -DE/DX = 0.0 ! ! D65 D(21,20,22,18) 174.1113 -DE/DX = 0.0 ! ! D66 D(21,20,22,23) -13.4929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073843 -0.228451 0.040106 2 6 0 -1.170520 0.497017 -0.644275 3 6 0 -1.175847 1.907392 -0.695686 4 6 0 -0.084910 2.689055 -0.066214 5 6 0 0.921896 1.933680 0.732868 6 6 0 0.927004 0.590698 0.781785 7 1 0 -1.640979 -0.077342 -1.433899 8 1 0 -1.650545 2.419195 -1.524807 9 1 0 1.665244 2.539671 1.244909 10 1 0 1.674801 0.029232 1.336342 11 8 0 0.017640 3.905577 -0.197492 12 8 0 0.037945 -1.450491 -0.002271 13 6 0 -2.411318 1.281930 1.646565 14 1 0 -1.381964 1.298853 2.003506 15 1 0 -3.069971 1.311647 2.530281 16 6 0 -2.819091 2.402786 0.722246 17 1 0 -2.638788 3.451408 0.932428 18 6 0 -3.890370 1.914687 -0.046385 19 1 0 -4.530103 2.518732 -0.681155 20 6 0 -2.810328 0.093672 0.806433 21 1 0 -2.622253 -0.935454 1.092490 22 6 0 -3.885068 0.516358 0.004620 23 1 0 -4.520068 -0.137147 -0.584252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482357 0.000000 3 C 2.513489 1.411321 0.000000 4 C 2.919464 2.513509 1.482355 0.000000 5 C 2.479159 2.887685 2.538106 1.490899 0.000000 6 C 1.490902 2.538115 2.887661 2.479148 1.343883 7 H 2.156719 1.083848 2.168058 3.456134 3.912470 8 H 3.456149 2.168070 1.083846 2.156740 3.456916 9 H 3.484032 3.972783 3.498212 2.191894 1.087188 10 H 2.191891 3.498216 3.972759 3.484021 2.134940 11 O 4.141861 3.637254 2.380200 1.227875 2.360429 12 O 1.227873 2.380198 3.637237 4.141862 3.574131 13 C 3.213371 2.720959 2.720980 3.213376 3.517092 14 H 2.810477 2.774598 2.774607 2.810472 2.706529 15 H 4.189231 3.788053 3.788070 4.189227 4.421834 16 C 3.863303 2.866552 2.226251 2.859959 3.770299 17 H 4.573461 3.656532 2.678607 2.846183 3.875795 18 C 4.377944 3.124875 2.791107 3.883499 4.874987 19 H 5.284458 3.921160 3.409543 4.490758 5.662689 20 C 2.859960 2.226256 2.866613 3.863344 4.161795 21 H 2.846359 2.678779 3.656697 4.573595 4.574085 22 C 3.883482 2.791095 3.124944 4.377993 5.064192 23 H 4.490777 3.409581 3.921271 5.284544 5.969766 6 7 8 9 10 6 C 0.000000 7 H 3.456887 0.000000 8 H 3.912483 2.498210 0.000000 9 H 2.134942 4.995586 4.322071 0.000000 10 H 1.087188 4.322035 4.995600 2.512121 0.000000 11 O 3.574122 4.488136 2.598834 2.580857 4.486076 12 O 2.360428 2.598823 4.488160 4.486084 2.580846 13 C 3.517107 3.454027 3.453947 4.285043 4.285074 14 H 2.706552 3.711706 3.711643 3.376474 3.376516 15 H 4.421857 4.436895 4.436797 5.057913 5.057958 16 C 4.161783 3.491124 2.532788 4.516766 5.119173 17 H 4.573973 4.364311 2.842550 4.410623 5.521004 18 C 5.064178 3.309552 2.730765 5.737847 6.036389 19 H 5.969718 3.956421 3.002251 6.487873 6.983462 20 C 3.770318 2.532925 3.491108 5.119172 4.516785 21 H 3.875939 2.842868 4.364416 5.521083 4.410755 22 C 4.874992 2.730889 3.309536 6.036395 5.737849 23 H 5.662721 3.002437 3.956474 6.983500 6.487894 11 12 13 14 15 11 O 0.000000 12 O 5.359663 0.000000 13 C 4.022923 4.022894 0.000000 14 H 3.687587 3.687571 1.089616 0.000000 15 H 4.868527 4.868508 1.102570 1.768339 0.000000 16 C 3.339362 4.851321 1.508961 2.219376 2.126620 17 H 2.922258 5.662789 2.295293 2.712989 2.705112 18 C 4.388509 5.172816 2.335392 3.297485 2.770545 19 H 4.779041 6.089555 3.381895 4.313502 3.728588 20 C 4.851380 3.339327 1.508970 2.219385 2.126624 21 H 5.662921 2.922399 2.295274 2.713005 2.705025 22 C 5.172889 4.388459 2.335385 3.297480 2.770529 23 H 6.089663 4.779022 3.381886 4.313500 3.728552 16 17 18 19 20 16 C 0.000000 17 H 1.084571 0.000000 18 C 1.405942 2.210440 0.000000 19 H 2.215974 2.655299 1.084926 0.000000 20 C 2.310665 3.364476 2.282517 3.324374 0.000000 21 H 3.364472 4.389813 3.320912 4.326328 1.084574 22 C 2.282521 3.320928 1.399268 2.212659 1.405927 23 H 3.324383 4.326345 2.212655 2.657666 2.215963 21 22 23 21 H 0.000000 22 C 2.210412 0.000000 23 H 2.655270 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196415 -1.459767 -0.249332 2 6 0 0.110318 -0.705652 -0.919470 3 6 0 0.110399 0.705669 -0.919469 4 6 0 1.196537 1.459697 -0.249303 5 6 0 2.191323 0.671862 0.533320 6 6 0 2.191282 -0.672020 0.533283 7 1 0 -0.352803 -1.249060 -1.734916 8 1 0 -0.352796 1.249150 -1.734822 9 1 0 2.930676 1.255945 1.075705 10 1 0 2.930607 -1.256176 1.075628 11 8 0 1.304764 2.679792 -0.334930 12 8 0 1.304528 -2.679871 -0.334948 13 6 0 -1.154577 0.000041 1.383931 14 1 0 -0.129428 0.000005 1.753163 15 1 0 -1.823443 0.000072 2.260446 16 6 0 -1.547661 1.155378 0.496437 17 1 0 -1.366263 2.194949 0.746798 18 6 0 -2.611510 0.699710 -0.301852 19 1 0 -3.241694 1.328925 -0.921546 20 6 0 -1.547755 -1.155287 0.496453 21 1 0 -1.366554 -2.194864 0.746950 22 6 0 -2.611571 -0.699558 -0.301819 23 1 0 -3.241845 -1.328740 -0.921455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239355 0.8867578 0.5915399 ********************************************************************** 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) (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) (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 -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20748 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88726 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54807 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38104 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03531 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13536 Alpha virt. eigenvalues -- 0.15171 0.15589 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19215 0.21097 0.22012 0.25352 Alpha virt. eigenvalues -- 0.28250 0.29461 0.29981 0.32263 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39856 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53035 0.53640 Alpha virt. eigenvalues -- 0.55467 0.57275 0.57829 0.58670 0.59287 Alpha virt. eigenvalues -- 0.61080 0.62471 0.63899 0.65216 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73980 0.78868 0.79701 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82716 0.83429 0.84799 Alpha virt. eigenvalues -- 0.86109 0.88185 0.88397 0.89341 0.91001 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94844 0.98569 1.01503 Alpha virt. eigenvalues -- 1.02555 1.03787 1.04650 1.05894 1.06134 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14932 1.16927 1.20945 Alpha virt. eigenvalues -- 1.22202 1.22414 1.23076 1.27283 1.32111 Alpha virt. eigenvalues -- 1.32562 1.39186 1.40231 1.40935 1.43472 Alpha virt. eigenvalues -- 1.44657 1.46106 1.47069 1.51418 1.52254 Alpha virt. eigenvalues -- 1.58376 1.63783 1.64470 1.66251 1.70207 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84605 1.87609 1.89138 1.89569 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95700 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03347 2.05074 2.06066 2.07008 2.07439 Alpha virt. eigenvalues -- 2.09047 2.11480 2.13014 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22716 2.25615 2.25653 2.28319 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37549 2.37586 2.40379 2.45160 Alpha virt. eigenvalues -- 2.45286 2.52409 2.57314 2.58327 2.59383 Alpha virt. eigenvalues -- 2.61407 2.62377 2.63839 2.66182 2.66452 Alpha virt. eigenvalues -- 2.69010 2.71290 2.76349 2.84390 2.92098 Alpha virt. eigenvalues -- 2.95088 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25171 4.03095 4.03775 4.10317 4.16794 Alpha virt. eigenvalues -- 4.22066 4.31877 4.35931 4.36359 4.46113 Alpha virt. eigenvalues -- 4.52090 4.63742 4.64168 4.90997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 1 1 C 1S 0.00005 -0.00003 -0.66559 0.73697 -0.00002 2 2S -0.00003 0.00028 -0.03342 0.03648 -0.00002 3 2PX 0.00002 -0.00001 0.00001 -0.00001 -0.00018 4 2PY 0.00004 -0.00003 0.00032 -0.00044 0.00008 5 2PZ -0.00001 0.00002 -0.00001 0.00005 0.00000 6 3S 0.00047 -0.00193 0.01233 -0.00905 0.00062 7 3PX 0.00037 -0.00058 -0.00108 0.00101 -0.00105 8 3PY -0.00442 0.00474 0.00929 -0.00534 0.00149 9 3PZ -0.00031 0.00017 0.00064 -0.00027 -0.00023 10 4XX 0.00004 -0.00005 0.00609 -0.00684 0.00016 11 4YY 0.00058 -0.00076 0.00531 -0.00609 0.00010 12 4ZZ 0.00010 -0.00007 0.00606 -0.00688 0.00003 13 4XY -0.00005 0.00007 0.00009 -0.00010 -0.00005 14 4XZ -0.00004 0.00001 0.00000 0.00009 -0.00001 15 4YZ 0.00003 -0.00005 -0.00006 0.00008 0.00003 16 2 C 1S -0.00003 0.00005 -0.00124 0.00141 0.00028 17 2S -0.00017 0.00025 0.00039 -0.00030 0.00115 18 2PX 0.00005 -0.00002 0.00003 -0.00016 0.00002 19 2PY 0.00006 0.00007 -0.00011 -0.00009 -0.00012 20 2PZ -0.00003 0.00005 0.00008 -0.00008 0.00012 21 3S 0.00324 -0.00170 -0.01047 0.00404 -0.00796 22 3PX 0.00081 -0.00078 -0.00369 0.00192 0.00065 23 3PY 0.00139 -0.00075 -0.00283 0.00034 -0.00134 24 3PZ 0.00115 -0.00094 -0.00309 0.00142 -0.00284 25 4XX 0.00000 0.00003 0.00021 -0.00021 0.00009 26 4YY 0.00004 0.00002 0.00019 -0.00021 0.00028 27 4ZZ -0.00002 0.00009 0.00021 -0.00024 0.00016 28 4XY -0.00002 -0.00001 -0.00015 0.00015 0.00003 29 4XZ 0.00001 -0.00004 0.00001 -0.00001 0.00013 30 4YZ 0.00001 0.00002 -0.00008 0.00006 -0.00005 31 3 C 1S 0.00004 0.00003 0.00137 0.00127 -0.00032 32 2S 0.00026 0.00016 -0.00042 -0.00026 -0.00125 33 2PX -0.00006 0.00001 -0.00005 -0.00016 -0.00002 34 2PY 0.00002 -0.00009 -0.00010 0.00010 -0.00011 35 2PZ 0.00005 0.00004 -0.00008 -0.00007 -0.00012 36 3S -0.00366 -0.00020 0.01083 0.00295 0.00843 37 3PX -0.00106 -0.00037 0.00387 0.00154 -0.00073 38 3PY 0.00158 0.00010 -0.00285 -0.00005 -0.00127 39 3PZ -0.00144 -0.00037 0.00322 0.00110 0.00297 40 4XX 0.00001 0.00002 -0.00023 -0.00019 -0.00010 41 4YY -0.00002 0.00003 -0.00021 -0.00019 -0.00031 42 4ZZ 0.00006 0.00007 -0.00023 -0.00022 -0.00019 43 4XY -0.00001 0.00002 -0.00016 -0.00013 0.00003 44 4XZ -0.00003 -0.00003 -0.00001 0.00000 -0.00016 45 4YZ 0.00000 -0.00002 -0.00009 -0.00005 -0.00004 46 4 C 1S -0.00006 0.00000 0.73708 0.66547 0.00002 47 2S 0.00014 0.00024 0.03696 0.03289 0.00002 48 2PX -0.00002 0.00000 -0.00001 -0.00001 0.00018 49 2PY 0.00005 0.00001 0.00037 0.00040 0.00009 50 2PZ 0.00001 0.00001 0.00002 0.00005 0.00000 51 3S -0.00123 -0.00156 -0.01318 -0.00775 -0.00059 52 3PX -0.00058 -0.00037 0.00117 0.00090 0.00116 53 3PY -0.00599 -0.00247 0.00979 0.00437 0.00163 54 3PZ 0.00035 0.00003 -0.00066 -0.00021 0.00027 55 4XX -0.00006 -0.00002 -0.00676 -0.00619 -0.00016 56 4YY -0.00084 -0.00045 -0.00590 -0.00552 -0.00009 57 4ZZ -0.00012 -0.00002 -0.00673 -0.00623 -0.00003 58 4XY -0.00008 -0.00004 0.00010 0.00009 -0.00005 59 4XZ 0.00005 -0.00001 0.00001 0.00009 0.00001 60 4YZ 0.00005 0.00003 -0.00007 -0.00007 0.00004 61 5 C 1S 0.00001 0.00002 0.00146 0.00139 0.00011 62 2S 0.00015 0.00011 -0.00043 -0.00021 0.00005 63 2PX 0.00001 -0.00002 0.00013 0.00014 -0.00004 64 2PY 0.00001 -0.00010 -0.00011 0.00007 0.00002 65 2PZ 0.00001 -0.00001 0.00008 0.00016 -0.00003 66 3S -0.00304 0.00043 0.01149 0.00197 0.00049 67 3PX 0.00146 0.00038 -0.00463 -0.00145 0.00005 68 3PY 0.00173 0.00034 -0.00361 -0.00037 -0.00095 69 3PZ 0.00095 0.00026 -0.00305 -0.00107 0.00013 70 4XX -0.00003 0.00001 -0.00023 -0.00019 0.00003 71 4YY -0.00010 0.00000 -0.00030 -0.00019 0.00003 72 4ZZ 0.00000 0.00003 -0.00028 -0.00022 0.00004 73 4XY 0.00002 0.00000 0.00015 0.00010 -0.00001 74 4XZ -0.00003 -0.00004 -0.00005 -0.00001 0.00000 75 4YZ 0.00002 -0.00001 0.00013 0.00012 0.00001 76 6 C 1S 0.00000 0.00002 -0.00132 0.00153 -0.00009 77 2S -0.00009 0.00017 0.00040 -0.00025 -0.00004 78 2PX -0.00002 -0.00001 -0.00012 0.00016 0.00003 79 2PY 0.00005 0.00009 -0.00012 -0.00006 0.00002 80 2PZ -0.00001 -0.00001 -0.00006 0.00017 0.00003 81 3S 0.00294 -0.00088 -0.01123 0.00313 -0.00057 82 3PX -0.00117 0.00095 0.00446 -0.00191 -0.00004 83 3PY 0.00143 -0.00103 -0.00355 0.00073 -0.00089 84 3PZ -0.00076 0.00064 0.00293 -0.00138 -0.00012 85 4XX 0.00003 -0.00001 0.00021 -0.00021 -0.00002 86 4YY 0.00009 -0.00004 0.00028 -0.00022 -0.00003 87 4ZZ 0.00001 0.00003 0.00025 -0.00024 -0.00003 88 4XY 0.00002 0.00000 0.00014 -0.00012 -0.00002 89 4XZ 0.00002 -0.00005 0.00005 -0.00002 0.00000 90 4YZ 0.00002 0.00000 0.00012 -0.00013 0.00000 91 7 H 1S 0.00003 -0.00004 -0.00007 0.00003 0.00022 92 2S 0.00042 -0.00042 -0.00104 0.00052 -0.00027 93 8 H 1S -0.00005 -0.00002 0.00008 0.00003 -0.00023 94 2S -0.00056 -0.00021 0.00109 0.00041 0.00021 95 9 H 1S -0.00008 -0.00004 0.00015 0.00004 0.00003 96 2S -0.00071 -0.00036 0.00150 0.00070 0.00008 97 10 H 1S 0.00006 -0.00006 -0.00015 0.00006 -0.00003 98 2S 0.00050 -0.00063 -0.00142 0.00085 -0.00007 99 11 O 1S 0.83556 0.53593 0.00006 -0.00003 0.00006 100 2S 0.02118 0.01374 0.00095 0.00047 0.00028 101 2PX -0.00009 -0.00006 0.00001 0.00002 -0.00001 102 2PY -0.00093 -0.00059 0.00004 0.00004 -0.00004 103 2PZ 0.00006 0.00004 -0.00001 -0.00001 0.00000 104 3S 0.01457 0.00825 -0.00675 -0.00330 -0.00171 105 3PX -0.00019 -0.00008 0.00013 0.00000 -0.00005 106 3PY -0.00207 -0.00106 0.00236 0.00157 0.00042 107 3PZ 0.00015 0.00010 -0.00015 -0.00010 -0.00009 108 4XX -0.00712 -0.00446 0.00065 0.00034 0.00016 109 4YY -0.00660 -0.00417 0.00006 -0.00013 0.00017 110 4ZZ -0.00712 -0.00446 0.00068 0.00037 0.00020 111 4XY 0.00006 0.00003 -0.00004 -0.00002 0.00000 112 4XZ -0.00001 0.00000 -0.00004 -0.00005 0.00000 113 4YZ -0.00004 -0.00003 0.00006 0.00005 0.00002 114 12 O 1S -0.53588 0.83559 -0.00006 -0.00003 -0.00005 115 2S -0.01352 0.02132 -0.00089 0.00056 -0.00024 116 2PX 0.00005 -0.00009 -0.00001 0.00002 0.00001 117 2PY -0.00060 0.00093 0.00004 -0.00004 -0.00004 118 2PZ -0.00004 0.00006 0.00001 -0.00001 0.00000 119 3S -0.00980 0.01357 0.00638 -0.00397 0.00147 120 3PX 0.00014 -0.00015 -0.00013 0.00001 0.00005 121 3PY -0.00143 0.00183 0.00219 -0.00180 0.00035 122 3PZ -0.00010 0.00015 0.00013 -0.00012 0.00008 123 4XX 0.00461 -0.00703 -0.00061 0.00040 -0.00013 124 4YY 0.00426 -0.00655 -0.00007 -0.00012 -0.00015 125 4ZZ 0.00461 -0.00703 -0.00064 0.00044 -0.00017 126 4XY 0.00004 -0.00005 -0.00004 0.00002 0.00000 127 4XZ 0.00001 0.00000 0.00003 -0.00005 0.00000 128 4YZ -0.00003 0.00005 0.00005 -0.00005 0.00002 129 13 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00092 130 2S 0.00001 0.00003 0.00000 0.00001 0.00003 131 2PX 0.00000 0.00001 -0.00001 -0.00011 0.00001 132 2PY -0.00001 0.00000 -0.00004 0.00000 0.00025 133 2PZ 0.00001 0.00005 0.00000 0.00005 0.00000 134 3S -0.00014 -0.00062 0.00002 0.00047 0.00055 135 3PX 0.00000 0.00001 -0.00002 -0.00034 -0.00010 136 3PY -0.00029 0.00006 0.00018 -0.00001 0.00316 137 3PZ 0.00000 0.00001 -0.00004 -0.00083 -0.00017 138 4XX 0.00000 0.00000 0.00000 0.00001 -0.00002 139 4YY 0.00000 -0.00001 0.00000 -0.00004 -0.00004 140 4ZZ 0.00000 0.00001 0.00000 0.00001 -0.00002 141 4XY -0.00002 0.00000 -0.00006 0.00000 0.00008 142 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00001 143 4YZ 0.00002 0.00000 -0.00004 0.00000 0.00009 144 14 H 1S 0.00000 -0.00001 -0.00001 -0.00012 -0.00002 145 2S 0.00003 0.00014 0.00003 0.00061 0.00002 146 15 H 1S 0.00001 0.00003 0.00000 0.00005 -0.00003 147 2S 0.00002 0.00008 0.00001 0.00023 0.00001 148 16 C 1S -0.00003 -0.00002 -0.00005 0.00001 0.75244 149 2S -0.00013 -0.00008 0.00008 0.00009 0.03888 150 2PX -0.00002 -0.00002 -0.00015 -0.00010 0.00021 151 2PY -0.00001 0.00002 -0.00002 -0.00007 -0.00055 152 2PZ -0.00002 0.00000 0.00005 -0.00002 -0.00014 153 3S 0.00071 0.00047 -0.00128 -0.00118 -0.02029 154 3PX 0.00029 0.00008 0.00104 0.00080 0.00068 155 3PY -0.00014 -0.00020 0.00107 0.00116 0.00613 156 3PZ 0.00008 0.00000 0.00046 0.00040 0.00207 157 4XX -0.00002 -0.00003 -0.00014 -0.00003 -0.00652 158 4YY -0.00003 -0.00004 -0.00005 0.00000 -0.00651 159 4ZZ -0.00005 -0.00004 -0.00010 -0.00002 -0.00651 160 4XY -0.00001 0.00000 -0.00001 -0.00001 0.00011 161 4XZ -0.00002 0.00000 -0.00003 -0.00005 0.00009 162 4YZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 163 17 H 1S -0.00002 0.00002 -0.00011 -0.00014 -0.00027 164 2S -0.00005 -0.00001 -0.00048 -0.00043 0.00010 165 18 C 1S 0.00001 0.00001 -0.00006 -0.00005 0.01126 166 2S 0.00002 0.00003 -0.00020 -0.00016 0.00024 167 2PX 0.00001 0.00000 0.00001 0.00003 -0.00003 168 2PY 0.00000 -0.00002 -0.00001 0.00008 -0.00009 169 2PZ -0.00001 -0.00001 0.00001 0.00004 -0.00015 170 3S -0.00020 -0.00013 0.00243 0.00119 0.00954 171 3PX -0.00010 -0.00011 0.00106 0.00060 0.00385 172 3PY 0.00009 0.00005 -0.00038 -0.00010 -0.00125 173 3PZ 0.00003 -0.00005 0.00082 0.00040 0.00297 174 4XX 0.00001 0.00000 -0.00001 0.00001 -0.00026 175 4YY 0.00001 0.00001 -0.00005 -0.00004 -0.00028 176 4ZZ 0.00002 0.00002 -0.00003 -0.00004 -0.00029 177 4XY 0.00001 0.00000 0.00001 0.00000 -0.00004 178 4XZ 0.00000 0.00000 0.00006 0.00005 -0.00013 179 4YZ 0.00000 0.00001 0.00001 0.00001 -0.00009 180 19 H 1S 0.00000 -0.00001 0.00001 0.00000 0.00003 181 2S 0.00000 -0.00003 0.00028 0.00017 0.00090 182 20 C 1S 0.00002 -0.00003 0.00005 0.00000 -0.64833 183 2S 0.00009 -0.00012 -0.00007 0.00010 -0.03364 184 2PX 0.00001 -0.00003 0.00014 -0.00012 -0.00021 185 2PY -0.00002 -0.00001 -0.00001 0.00008 -0.00050 186 2PZ 0.00002 -0.00001 -0.00005 -0.00001 0.00011 187 3S -0.00045 0.00073 0.00116 -0.00130 0.01817 188 3PX -0.00023 0.00020 -0.00096 0.00090 -0.00061 189 3PY -0.00004 0.00024 0.00095 -0.00127 0.00573 190 3PZ -0.00007 0.00003 -0.00042 0.00045 -0.00196 191 4XX 0.00000 -0.00003 0.00013 -0.00004 0.00558 192 4YY 0.00001 -0.00004 0.00005 0.00000 0.00563 193 4ZZ 0.00002 -0.00006 0.00010 -0.00003 0.00558 194 4XY -0.00001 0.00001 0.00000 0.00001 0.00010 195 4XZ 0.00002 -0.00001 0.00002 -0.00005 -0.00007 196 4YZ 0.00000 0.00001 -0.00003 0.00001 -0.00003 197 21 H 1S 0.00002 0.00001 0.00010 -0.00015 0.00023 198 2S 0.00005 -0.00003 0.00043 -0.00048 0.00008 199 22 C 1S 0.00000 0.00001 0.00006 -0.00005 -0.00966 200 2S -0.00001 0.00004 0.00019 -0.00018 -0.00022 201 2PX -0.00001 0.00000 0.00000 0.00003 0.00003 202 2PY 0.00001 0.00001 -0.00002 -0.00008 -0.00008 203 2PZ 0.00000 -0.00001 -0.00001 0.00004 0.00014 204 3S 0.00013 -0.00020 -0.00230 0.00144 -0.00893 205 3PX 0.00004 -0.00014 -0.00099 0.00071 -0.00360 206 3PY 0.00006 -0.00008 -0.00037 0.00014 -0.00128 207 3PZ -0.00005 -0.00003 -0.00078 0.00048 -0.00279 208 4XX -0.00001 0.00000 0.00001 0.00001 0.00023 209 4YY -0.00001 0.00002 0.00004 -0.00004 0.00025 210 4ZZ -0.00001 0.00003 0.00003 -0.00004 0.00025 211 4XY 0.00000 -0.00001 0.00001 0.00000 -0.00002 212 4XZ -0.00001 0.00000 -0.00005 0.00006 0.00012 213 4YZ 0.00000 -0.00001 0.00001 -0.00001 -0.00007 214 23 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00004 215 2S -0.00002 -0.00003 -0.00027 0.00019 -0.00085 6 7 8 9 10 O O O O O Eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 1 1 C 1S 0.00001 -0.00169 -0.00169 0.00003 -0.00160 2 2S 0.00001 -0.00034 -0.00043 0.00008 -0.00047 3 2PX 0.00005 -0.00016 -0.00009 0.00004 0.00010 4 2PY -0.00005 -0.00008 -0.00009 -0.00002 -0.00005 5 2PZ 0.00000 -0.00006 -0.00008 -0.00002 0.00015 6 3S 0.00019 0.00262 0.00668 -0.00063 0.00314 7 3PX 0.00086 0.00109 0.00172 0.00050 -0.00231 8 3PY -0.00107 0.00138 0.00289 -0.00022 0.00277 9 3PZ 0.00029 0.00069 0.00147 0.00028 -0.00119 10 4XX -0.00005 -0.00024 -0.00027 -0.00003 -0.00021 11 4YY 0.00002 -0.00013 -0.00018 -0.00006 -0.00021 12 4ZZ 0.00000 -0.00017 -0.00025 0.00004 -0.00022 13 4XY 0.00001 -0.00006 -0.00009 0.00002 0.00007 14 4XZ 0.00000 -0.00011 -0.00012 0.00002 -0.00011 15 4YZ -0.00004 -0.00004 -0.00005 -0.00001 0.00008 16 2 C 1S -0.00025 -0.00037 0.00002 -0.00393 0.70306 17 2S -0.00081 -0.00016 0.00011 -0.00044 0.03553 18 2PX 0.00000 -0.00004 -0.00005 -0.00003 -0.00007 19 2PY -0.00004 -0.00001 0.00003 -0.00011 0.00000 20 2PZ -0.00003 -0.00006 -0.00002 -0.00018 0.00037 21 3S 0.00375 0.00018 -0.00288 0.00084 -0.01132 22 3PX -0.00059 -0.00006 -0.00073 0.00047 -0.00078 23 3PY -0.00037 -0.00016 -0.00155 0.00020 0.00111 24 3PZ 0.00108 0.00010 -0.00061 0.00084 -0.00172 25 4XX -0.00008 -0.00002 0.00003 -0.00012 -0.00641 26 4YY -0.00023 0.00001 0.00002 -0.00005 -0.00644 27 4ZZ -0.00018 -0.00004 0.00005 -0.00004 -0.00633 28 4XY 0.00004 -0.00002 -0.00002 -0.00008 -0.00001 29 4XZ -0.00018 0.00003 0.00000 -0.00001 0.00010 30 4YZ -0.00004 -0.00001 0.00001 -0.00001 0.00010 31 3 C 1S -0.00020 -0.00037 -0.00002 -0.00392 0.70112 32 2S -0.00064 -0.00016 -0.00011 -0.00044 0.03543 33 2PX 0.00000 -0.00004 0.00005 -0.00003 -0.00007 34 2PY 0.00006 0.00001 0.00003 0.00011 0.00000 35 2PZ -0.00001 -0.00006 0.00002 -0.00018 0.00037 36 3S 0.00253 0.00018 0.00288 0.00084 -0.01123 37 3PX -0.00049 -0.00006 0.00073 0.00047 -0.00077 38 3PY 0.00056 0.00016 -0.00155 -0.00020 -0.00112 39 3PZ 0.00064 0.00010 0.00061 0.00084 -0.00170 40 4XX -0.00007 -0.00002 -0.00003 -0.00012 -0.00640 41 4YY -0.00019 0.00001 -0.00002 -0.00005 -0.00642 42 4ZZ -0.00016 -0.00004 -0.00005 -0.00004 -0.00631 43 4XY -0.00005 0.00002 -0.00002 0.00008 0.00001 44 4XZ -0.00016 0.00003 0.00000 -0.00001 0.00010 45 4YZ 0.00004 0.00001 0.00001 0.00001 -0.00010 46 4 C 1S 0.00000 -0.00169 0.00169 0.00003 -0.00160 47 2S 0.00001 -0.00034 0.00043 0.00008 -0.00047 48 2PX 0.00003 -0.00016 0.00009 0.00004 0.00010 49 2PY 0.00004 0.00008 -0.00009 0.00002 0.00005 50 2PZ 0.00000 -0.00006 0.00008 -0.00002 0.00015 51 3S 0.00028 0.00262 -0.00668 -0.00063 0.00311 52 3PX 0.00070 0.00109 -0.00172 0.00050 -0.00230 53 3PY 0.00084 -0.00138 0.00289 0.00022 -0.00275 54 3PZ 0.00025 0.00069 -0.00147 0.00028 -0.00119 55 4XX -0.00002 -0.00024 0.00027 -0.00003 -0.00021 56 4YY 0.00004 -0.00013 0.00018 -0.00006 -0.00021 57 4ZZ 0.00000 -0.00017 0.00025 0.00004 -0.00022 58 4XY 0.00000 0.00006 -0.00009 -0.00002 -0.00007 59 4XZ 0.00000 -0.00011 0.00012 0.00002 -0.00011 60 4YZ 0.00003 0.00004 -0.00005 0.00001 -0.00008 61 5 C 1S 0.00015 0.70192 -0.70213 -0.00013 0.00031 62 2S 0.00006 0.03487 -0.03583 0.00014 -0.00015 63 2PX -0.00005 -0.00019 0.00019 -0.00004 0.00011 64 2PY 0.00000 0.00011 0.00043 -0.00002 -0.00002 65 2PZ 0.00000 -0.00002 0.00013 0.00001 0.00005 66 3S -0.00057 -0.00760 0.01887 -0.00053 0.00059 67 3PX 0.00007 0.00096 -0.00354 0.00023 -0.00001 68 3PY -0.00030 -0.00069 -0.00330 -0.00005 0.00068 69 3PZ 0.00000 0.00053 -0.00271 0.00001 0.00001 70 4XX 0.00003 -0.00679 0.00654 0.00005 -0.00004 71 4YY 0.00001 -0.00666 0.00619 0.00004 0.00003 72 4ZZ 0.00005 -0.00679 0.00658 0.00009 -0.00009 73 4XY 0.00001 0.00004 0.00000 0.00000 -0.00002 74 4XZ 0.00000 0.00004 -0.00006 -0.00001 0.00003 75 4YZ 0.00002 0.00003 0.00001 0.00001 -0.00004 76 6 C 1S 0.00017 0.70177 0.70229 -0.00013 0.00031 77 2S 0.00007 0.03486 0.03584 0.00014 -0.00014 78 2PX -0.00005 -0.00019 -0.00019 -0.00004 0.00011 79 2PY 0.00000 -0.00011 0.00043 0.00002 0.00002 80 2PZ 0.00000 -0.00002 -0.00013 0.00001 0.00005 81 3S -0.00049 -0.00760 -0.01887 -0.00053 0.00057 82 3PX 0.00008 0.00096 0.00354 0.00023 0.00000 83 3PY 0.00044 0.00069 -0.00330 0.00005 -0.00069 84 3PZ 0.00002 0.00053 0.00271 0.00001 0.00001 85 4XX 0.00004 -0.00679 -0.00654 0.00005 -0.00004 86 4YY 0.00001 -0.00665 -0.00619 0.00004 0.00003 87 4ZZ 0.00006 -0.00679 -0.00658 0.00009 -0.00009 88 4XY -0.00001 -0.00004 0.00000 0.00000 0.00002 89 4XZ 0.00000 0.00004 0.00006 -0.00001 0.00003 90 4YZ -0.00003 -0.00003 0.00001 -0.00001 0.00004 91 7 H 1S -0.00014 -0.00001 -0.00004 0.00005 -0.00016 92 2S -0.00037 0.00005 -0.00021 0.00050 0.00152 93 8 H 1S -0.00010 -0.00001 0.00004 0.00005 -0.00016 94 2S -0.00041 0.00005 0.00021 0.00050 0.00152 95 9 H 1S 0.00004 -0.00029 0.00032 0.00002 -0.00008 96 2S 0.00005 0.00125 -0.00029 -0.00002 -0.00001 97 10 H 1S 0.00004 -0.00029 -0.00032 0.00002 -0.00008 98 2S 0.00006 0.00125 0.00029 -0.00002 -0.00001 99 11 O 1S 0.00006 -0.00003 -0.00001 0.00000 -0.00010 100 2S 0.00026 -0.00017 0.00000 0.00000 -0.00046 101 2PX -0.00001 0.00001 -0.00002 0.00000 0.00001 102 2PY -0.00003 0.00000 0.00002 -0.00001 0.00003 103 2PZ -0.00001 -0.00001 -0.00003 0.00002 -0.00001 104 3S -0.00147 0.00077 -0.00004 0.00003 0.00252 105 3PX 0.00000 -0.00015 0.00030 -0.00009 0.00015 106 3PY 0.00043 -0.00019 -0.00021 -0.00004 -0.00071 107 3PZ -0.00006 0.00002 0.00026 -0.00009 0.00023 108 4XX 0.00018 -0.00008 -0.00006 0.00000 -0.00029 109 4YY 0.00012 -0.00004 -0.00002 0.00002 -0.00016 110 4ZZ 0.00020 -0.00010 -0.00002 0.00000 -0.00033 111 4XY 0.00000 0.00001 -0.00004 0.00002 0.00000 112 4XZ 0.00000 0.00004 -0.00003 0.00000 0.00005 113 4YZ 0.00002 -0.00003 -0.00003 0.00001 -0.00004 114 12 O 1S 0.00007 -0.00003 0.00001 0.00000 -0.00010 115 2S 0.00030 -0.00017 0.00000 0.00000 -0.00046 116 2PX -0.00001 0.00001 0.00002 0.00000 0.00001 117 2PY 0.00003 0.00000 0.00002 0.00001 -0.00003 118 2PZ -0.00001 -0.00001 0.00003 0.00002 -0.00001 119 3S -0.00170 0.00077 0.00004 0.00003 0.00252 120 3PX -0.00001 -0.00015 -0.00030 -0.00009 0.00015 121 3PY -0.00049 0.00019 -0.00021 0.00004 0.00071 122 3PZ -0.00007 0.00002 -0.00026 -0.00009 0.00023 123 4XX 0.00020 -0.00008 0.00006 0.00000 -0.00029 124 4YY 0.00015 -0.00004 0.00002 0.00002 -0.00016 125 4ZZ 0.00023 -0.00010 0.00002 0.00000 -0.00033 126 4XY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 127 4XZ 0.00000 0.00004 0.00003 0.00000 0.00005 128 4YZ -0.00002 0.00003 -0.00003 -0.00001 0.00004 129 13 C 1S 0.01236 0.00028 0.00000 0.99297 0.00536 130 2S 0.00040 0.00016 0.00000 0.05060 -0.00015 131 2PX 0.00009 0.00007 0.00000 -0.00019 -0.00014 132 2PY -0.00002 0.00000 0.00005 0.00000 0.00000 133 2PZ -0.00005 0.00009 0.00000 -0.00027 0.00032 134 3S 0.00734 -0.00120 0.00000 -0.02055 0.00030 135 3PX -0.00134 -0.00110 0.00000 0.00089 0.00120 136 3PY -0.00023 0.00000 -0.00038 0.00000 0.00000 137 3PZ -0.00228 -0.00095 0.00000 0.00195 -0.00087 138 4XX -0.00020 0.00002 0.00000 -0.00875 -0.00020 139 4YY -0.00055 0.00012 0.00000 -0.00899 -0.00019 140 4ZZ -0.00027 0.00012 0.00000 -0.00889 -0.00020 141 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 142 4XZ -0.00015 0.00003 0.00000 0.00000 -0.00005 143 4YZ -0.00001 0.00000 0.00003 0.00000 0.00000 144 14 H 1S -0.00020 -0.00024 0.00000 -0.00004 -0.00012 145 2S 0.00029 0.00229 0.00000 0.00297 -0.00058 146 15 H 1S -0.00035 0.00007 0.00000 0.00011 0.00007 147 2S 0.00019 0.00017 0.00000 0.00270 0.00094 148 16 C 1S 0.64806 -0.00013 0.00008 -0.00891 -0.00006 149 2S 0.03252 0.00008 -0.00003 -0.00048 -0.00060 150 2PX 0.00001 0.00000 -0.00001 -0.00001 -0.00002 151 2PY -0.00032 -0.00002 -0.00002 -0.00002 0.00015 152 2PZ -0.00018 -0.00001 0.00001 -0.00005 0.00004 153 3S -0.01287 -0.00056 0.00026 0.00441 0.00246 154 3PX 0.00041 0.00006 0.00013 0.00085 0.00031 155 3PY 0.00228 0.00037 0.00015 -0.00131 -0.00063 156 3PZ 0.00057 0.00005 0.00021 0.00170 -0.00098 157 4XX -0.00585 0.00002 -0.00003 -0.00003 -0.00009 158 4YY -0.00551 0.00001 -0.00002 -0.00016 -0.00029 159 4ZZ -0.00585 0.00004 -0.00002 -0.00011 -0.00009 160 4XY 0.00005 0.00000 0.00001 0.00005 -0.00001 161 4XZ 0.00012 0.00001 0.00001 -0.00005 -0.00014 162 4YZ 0.00013 0.00003 -0.00002 0.00014 0.00002 163 17 H 1S -0.00025 -0.00002 -0.00004 -0.00017 -0.00005 164 2S 0.00122 -0.00006 -0.00017 -0.00025 0.00006 165 18 C 1S 0.01003 0.00006 -0.00003 -0.00193 -0.00260 166 2S 0.00015 0.00003 -0.00002 -0.00038 -0.00016 167 2PX -0.00003 0.00001 -0.00001 -0.00003 -0.00012 168 2PY -0.00001 0.00000 0.00000 0.00002 0.00003 169 2PZ -0.00008 0.00002 0.00001 -0.00004 -0.00002 170 3S 0.00343 0.00010 0.00023 0.00051 -0.00066 171 3PX 0.00142 0.00005 0.00012 0.00041 -0.00032 172 3PY 0.00030 0.00000 0.00000 -0.00008 -0.00014 173 3PZ 0.00100 -0.00002 -0.00002 0.00039 -0.00016 174 4XX -0.00017 0.00002 0.00000 -0.00001 -0.00007 175 4YY -0.00012 0.00001 -0.00001 0.00002 -0.00005 176 4ZZ -0.00023 0.00000 -0.00001 0.00005 -0.00003 177 4XY -0.00013 -0.00001 0.00000 0.00001 0.00004 178 4XZ -0.00006 -0.00001 0.00000 0.00012 -0.00004 179 4YZ -0.00007 0.00000 0.00000 -0.00006 0.00006 180 19 H 1S -0.00010 0.00000 -0.00001 -0.00002 0.00008 181 2S 0.00028 -0.00001 0.00000 0.00032 -0.00014 182 20 C 1S 0.75221 -0.00013 -0.00008 -0.00891 -0.00007 183 2S 0.03792 0.00008 0.00003 -0.00048 -0.00060 184 2PX 0.00004 0.00000 0.00001 -0.00001 -0.00002 185 2PY 0.00040 0.00002 -0.00002 0.00002 -0.00015 186 2PZ -0.00020 -0.00001 -0.00001 -0.00005 0.00004 187 3S -0.01573 -0.00056 -0.00026 0.00441 0.00248 188 3PX 0.00050 0.00006 -0.00013 0.00085 0.00031 189 3PY -0.00316 -0.00037 0.00015 0.00131 0.00063 190 3PZ 0.00087 0.00005 -0.00021 0.00170 -0.00099 191 4XX -0.00675 0.00002 0.00003 -0.00003 -0.00009 192 4YY -0.00641 0.00001 0.00002 -0.00016 -0.00029 193 4ZZ -0.00675 0.00004 0.00002 -0.00011 -0.00009 194 4XY -0.00006 0.00000 0.00001 -0.00005 0.00002 195 4XZ 0.00013 0.00001 -0.00001 -0.00005 -0.00014 196 4YZ -0.00013 -0.00003 -0.00002 -0.00014 -0.00002 197 21 H 1S -0.00029 -0.00002 0.00004 -0.00017 -0.00005 198 2S 0.00122 -0.00006 0.00017 -0.00025 0.00006 199 22 C 1S 0.01159 0.00006 0.00003 -0.00193 -0.00260 200 2S 0.00018 0.00003 0.00002 -0.00038 -0.00016 201 2PX -0.00003 0.00001 0.00001 -0.00003 -0.00012 202 2PY 0.00002 0.00000 0.00000 -0.00002 -0.00003 203 2PZ -0.00010 0.00002 -0.00001 -0.00004 -0.00002 204 3S 0.00480 0.00010 -0.00023 0.00051 -0.00067 205 3PX 0.00198 0.00005 -0.00012 0.00041 -0.00033 206 3PY -0.00012 0.00000 0.00000 0.00008 0.00013 207 3PZ 0.00143 -0.00002 0.00002 0.00039 -0.00017 208 4XX -0.00020 0.00002 0.00000 -0.00001 -0.00007 209 4YY -0.00016 0.00001 0.00001 0.00002 -0.00005 210 4ZZ -0.00027 0.00000 0.00001 0.00005 -0.00003 211 4XY 0.00014 0.00001 0.00000 -0.00001 -0.00004 212 4XZ -0.00008 -0.00001 0.00000 0.00012 -0.00004 213 4YZ 0.00008 0.00000 0.00000 0.00006 -0.00006 214 23 H 1S -0.00009 0.00000 0.00001 -0.00002 0.00008 215 2S 0.00041 -0.00001 0.00000 0.00032 -0.00014 11 12 13 14 15 O O O O O Eigenvalues -- -10.20748 -10.20657 -10.20603 -1.03518 -1.03315 1 1 C 1S 0.00162 -0.00002 0.00002 -0.08685 0.08496 2 2S 0.00067 -0.00017 0.00025 0.16772 -0.16222 3 2PX 0.00001 -0.00004 0.00002 0.01154 -0.01158 4 2PY 0.00003 -0.00001 -0.00001 -0.11744 0.12522 5 2PZ -0.00009 0.00000 0.00002 -0.00757 0.00792 6 3S -0.00897 0.00123 -0.00331 0.05847 -0.05171 7 3PX 0.00379 -0.00038 0.00143 -0.00503 0.00442 8 3PY -0.00607 0.00091 -0.00133 0.04310 -0.05924 9 3PZ 0.00155 -0.00040 0.00089 0.00212 -0.00406 10 4XX 0.00017 -0.00002 0.00001 -0.01293 0.01339 11 4YY 0.00015 -0.00001 -0.00003 0.01478 -0.01344 12 4ZZ 0.00025 -0.00002 0.00005 -0.01346 0.01381 13 4XY -0.00004 -0.00003 0.00005 -0.00286 0.00285 14 4XZ 0.00010 0.00005 -0.00006 0.00051 -0.00024 15 4YZ -0.00011 -0.00002 0.00002 0.00230 -0.00222 16 2 C 1S -0.70153 0.00253 -0.00024 -0.01775 0.01153 17 2S -0.03680 0.00006 -0.00010 0.03550 -0.02225 18 2PX 0.00004 0.00021 -0.00021 0.01536 -0.01148 19 2PY -0.00025 -0.00004 0.00001 -0.00872 0.01797 20 2PZ -0.00044 -0.00003 -0.00004 0.00835 -0.00632 21 3S 0.02876 -0.00060 0.00154 0.00707 0.02948 22 3PX 0.00366 -0.00113 0.00302 -0.00694 0.00414 23 3PY 0.00485 0.00036 -0.00113 -0.01020 0.02638 24 3PZ 0.00556 -0.00027 0.00172 -0.00724 0.00841 25 4XX 0.00618 -0.00012 0.00007 0.00121 -0.00160 26 4YY 0.00574 -0.00009 0.00002 0.00242 -0.00133 27 4ZZ 0.00596 -0.00015 0.00002 0.00000 0.00002 28 4XY -0.00001 0.00007 0.00001 -0.00317 0.00351 29 4XZ -0.00003 -0.00006 0.00005 0.00197 -0.00195 30 4YZ 0.00004 0.00005 -0.00007 -0.00133 0.00182 31 3 C 1S 0.70346 0.00253 0.00024 -0.01775 -0.01153 32 2S 0.03690 0.00006 0.00010 0.03550 0.02225 33 2PX -0.00004 0.00021 0.00021 0.01536 0.01148 34 2PY -0.00025 0.00004 0.00001 0.00872 0.01797 35 2PZ 0.00044 -0.00003 0.00004 0.00835 0.00632 36 3S -0.02879 -0.00060 -0.00154 0.00706 -0.02948 37 3PX -0.00366 -0.00113 -0.00302 -0.00694 -0.00414 38 3PY 0.00484 -0.00036 -0.00113 0.01021 0.02639 39 3PZ -0.00556 -0.00027 -0.00172 -0.00724 -0.00841 40 4XX -0.00619 -0.00012 -0.00007 0.00121 0.00160 41 4YY -0.00576 -0.00009 -0.00002 0.00242 0.00133 42 4ZZ -0.00598 -0.00015 -0.00002 0.00000 -0.00002 43 4XY -0.00001 -0.00007 0.00001 0.00317 0.00351 44 4XZ 0.00003 -0.00006 -0.00005 0.00197 0.00195 45 4YZ 0.00004 -0.00005 -0.00007 0.00133 0.00182 46 4 C 1S -0.00163 -0.00002 -0.00002 -0.08684 -0.08497 47 2S -0.00067 -0.00017 -0.00025 0.16771 0.16223 48 2PX -0.00001 -0.00004 -0.00002 0.01155 0.01159 49 2PY 0.00003 0.00001 -0.00001 0.11743 0.12522 50 2PZ 0.00009 0.00000 -0.00002 -0.00757 -0.00793 51 3S 0.00898 0.00123 0.00331 0.05848 0.05171 52 3PX -0.00380 -0.00038 -0.00143 -0.00504 -0.00443 53 3PY -0.00608 -0.00091 -0.00133 -0.04310 -0.05924 54 3PZ -0.00155 -0.00040 -0.00089 0.00212 0.00406 55 4XX -0.00017 -0.00002 -0.00001 -0.01293 -0.01339 56 4YY -0.00015 -0.00001 0.00003 0.01478 0.01344 57 4ZZ -0.00025 -0.00002 -0.00005 -0.01345 -0.01381 58 4XY -0.00004 0.00003 0.00005 0.00286 0.00286 59 4XZ -0.00010 0.00005 0.00006 0.00051 0.00024 60 4YZ -0.00011 0.00002 0.00002 -0.00230 -0.00222 61 5 C 1S 0.00005 -0.00004 -0.00001 -0.01932 -0.01206 62 2S 0.00020 0.00005 0.00008 0.03820 0.02277 63 2PX 0.00005 0.00000 0.00001 -0.01373 -0.01001 64 2PY -0.00005 -0.00005 -0.00001 0.00873 0.01945 65 2PZ 0.00005 0.00001 0.00000 -0.01172 -0.00861 66 3S -0.00591 -0.00018 -0.00157 0.01512 -0.03092 67 3PX 0.00182 0.00021 0.00044 0.00875 0.00879 68 3PY 0.00389 0.00022 0.00127 0.01374 0.02907 69 3PZ 0.00106 0.00015 0.00031 0.00592 0.00429 70 4XX 0.00002 0.00001 0.00000 0.00075 0.00093 71 4YY 0.00000 0.00002 -0.00001 0.00246 0.00160 72 4ZZ 0.00004 0.00001 0.00001 0.00005 0.00032 73 4XY 0.00001 0.00000 0.00000 -0.00243 -0.00305 74 4XZ -0.00002 -0.00001 -0.00001 0.00231 0.00232 75 4YZ -0.00003 0.00001 -0.00001 -0.00213 -0.00254 76 6 C 1S -0.00005 -0.00004 0.00001 -0.01932 0.01206 77 2S -0.00020 0.00005 -0.00008 0.03820 -0.02277 78 2PX -0.00005 0.00000 -0.00001 -0.01373 0.01001 79 2PY -0.00005 0.00005 -0.00001 -0.00873 0.01945 80 2PZ -0.00005 0.00001 0.00000 -0.01172 0.00861 81 3S 0.00591 -0.00018 0.00157 0.01512 0.03092 82 3PX -0.00182 0.00021 -0.00044 0.00875 -0.00878 83 3PY 0.00389 -0.00022 0.00127 -0.01374 0.02907 84 3PZ -0.00106 0.00015 -0.00031 0.00592 -0.00429 85 4XX -0.00002 0.00001 0.00000 0.00075 -0.00093 86 4YY 0.00000 0.00002 0.00001 0.00246 -0.00160 87 4ZZ -0.00004 0.00001 -0.00001 0.00005 -0.00032 88 4XY 0.00001 0.00000 0.00000 0.00243 -0.00305 89 4XZ 0.00002 -0.00001 0.00001 0.00231 -0.00232 90 4YZ -0.00003 -0.00001 -0.00001 0.00213 -0.00254 91 7 H 1S 0.00003 -0.00015 0.00031 0.00614 -0.00517 92 2S -0.00039 0.00001 0.00031 -0.00390 0.00278 93 8 H 1S -0.00003 -0.00015 -0.00031 0.00614 0.00517 94 2S 0.00039 0.00001 -0.00031 -0.00390 -0.00278 95 9 H 1S -0.00015 -0.00003 -0.00005 0.00624 0.00524 96 2S -0.00083 -0.00009 -0.00027 -0.00678 -0.00367 97 10 H 1S 0.00015 -0.00003 0.00005 0.00624 -0.00524 98 2S 0.00083 -0.00009 0.00027 -0.00678 0.00367 99 11 O 1S -0.00008 -0.00002 -0.00001 -0.13488 -0.13757 100 2S -0.00037 -0.00007 -0.00003 0.29004 0.29284 101 2PX -0.00004 0.00000 -0.00001 -0.00986 -0.00997 102 2PY 0.00001 0.00000 0.00000 -0.11107 -0.11240 103 2PZ -0.00001 -0.00002 -0.00001 0.00816 0.00824 104 3S 0.00257 0.00049 0.00018 0.29524 0.31634 105 3PX 0.00050 0.00002 0.00016 -0.00384 -0.00481 106 3PY -0.00038 -0.00007 0.00008 -0.04462 -0.04959 107 3PZ 0.00033 0.00011 0.00013 0.00354 0.00389 108 4XX -0.00019 -0.00005 -0.00001 -0.00773 -0.00903 109 4YY -0.00018 -0.00005 -0.00005 0.00643 0.00597 110 4ZZ -0.00022 -0.00004 -0.00002 -0.00669 -0.00794 111 4XY -0.00006 0.00000 -0.00002 0.00129 0.00144 112 4XZ 0.00003 0.00000 0.00001 -0.00175 -0.00189 113 4YZ -0.00006 -0.00001 -0.00002 -0.00099 -0.00104 114 12 O 1S 0.00007 -0.00002 0.00001 -0.13489 0.13756 115 2S 0.00036 -0.00007 0.00003 0.29006 -0.29282 116 2PX 0.00004 0.00000 0.00001 -0.00985 0.00996 117 2PY 0.00001 0.00000 0.00000 0.11108 -0.11239 118 2PZ 0.00001 -0.00002 0.00001 0.00816 -0.00824 119 3S -0.00256 0.00049 -0.00018 0.29525 -0.31632 120 3PX -0.00050 0.00002 -0.00016 -0.00383 0.00480 121 3PY -0.00038 0.00007 0.00008 0.04462 -0.04959 122 3PZ -0.00033 0.00011 -0.00013 0.00354 -0.00389 123 4XX 0.00018 -0.00005 0.00001 -0.00773 0.00903 124 4YY 0.00018 -0.00005 0.00005 0.00643 -0.00597 125 4ZZ 0.00021 -0.00004 0.00002 -0.00669 0.00794 126 4XY -0.00006 0.00000 -0.00002 -0.00128 0.00144 127 4XZ -0.00003 0.00000 -0.00001 -0.00175 0.00189 128 4YZ -0.00006 0.00001 -0.00002 0.00099 -0.00104 129 13 C 1S 0.00000 0.00247 0.00000 -0.00183 0.00000 130 2S 0.00000 -0.00019 0.00000 0.00443 0.00000 131 2PX 0.00000 0.00010 0.00000 0.00112 0.00000 132 2PY -0.00030 0.00000 -0.00014 0.00000 0.00120 133 2PZ 0.00000 -0.00004 0.00000 -0.00136 0.00000 134 3S 0.00000 0.00078 0.00000 -0.00714 0.00000 135 3PX 0.00000 -0.00109 0.00000 -0.00113 0.00000 136 3PY -0.00107 0.00000 -0.00027 0.00000 -0.00372 137 3PZ 0.00000 -0.00047 0.00000 0.00392 0.00000 138 4XX 0.00000 0.00001 0.00000 0.00025 0.00000 139 4YY 0.00000 -0.00003 0.00000 0.00006 0.00000 140 4ZZ 0.00000 0.00007 0.00000 0.00012 0.00000 141 4XY 0.00002 0.00000 0.00002 0.00000 -0.00004 142 4XZ 0.00000 0.00010 0.00000 -0.00018 0.00000 143 4YZ 0.00007 0.00000 -0.00003 0.00000 0.00010 144 14 H 1S 0.00000 0.00002 0.00000 0.00238 0.00000 145 2S 0.00000 0.00071 0.00000 -0.00008 0.00000 146 15 H 1S 0.00000 -0.00019 0.00000 0.00048 0.00000 147 2S 0.00000 -0.00010 0.00000 -0.00089 0.00000 148 16 C 1S -0.00016 -0.01105 -0.01072 -0.00251 -0.00132 149 2S -0.00125 -0.00064 -0.00065 0.00349 0.00167 150 2PX 0.00001 0.00017 0.00008 0.00103 0.00103 151 2PY 0.00016 0.00002 0.00010 -0.00029 0.00042 152 2PZ -0.00007 0.00004 -0.00002 -0.00046 -0.00035 153 3S 0.00659 0.00196 0.00549 0.00685 0.00122 154 3PX 0.00071 -0.00090 -0.00163 0.00278 0.00388 155 3PY -0.00298 -0.00001 -0.00172 -0.00600 -0.00151 156 3PZ -0.00133 -0.00065 -0.00084 -0.00012 0.00089 157 4XX -0.00009 -0.00002 -0.00010 -0.00007 0.00001 158 4YY -0.00022 0.00010 -0.00006 -0.00005 -0.00008 159 4ZZ -0.00023 0.00003 -0.00003 -0.00041 -0.00013 160 4XY -0.00010 -0.00003 -0.00004 -0.00007 -0.00006 161 4XZ -0.00015 -0.00008 -0.00014 0.00000 -0.00020 162 4YZ 0.00009 0.00003 -0.00007 -0.00009 -0.00003 163 17 H 1S -0.00007 -0.00007 0.00001 0.00130 0.00063 164 2S 0.00056 -0.00001 0.00019 0.00490 0.00389 165 18 C 1S -0.00024 0.70171 0.70225 -0.00095 -0.00032 166 2S 0.00002 0.03491 0.03574 0.00239 -0.00006 167 2PX -0.00008 0.00029 0.00032 0.00110 0.00029 168 2PY 0.00000 0.00007 -0.00031 -0.00045 0.00030 169 2PZ -0.00005 0.00003 0.00009 0.00033 -0.00003 170 3S -0.00332 -0.00727 -0.01875 -0.00027 0.00536 171 3PX -0.00160 -0.00112 -0.00331 -0.00189 0.00202 172 3PY 0.00090 -0.00031 0.00431 0.00156 -0.00165 173 3PZ -0.00088 -0.00054 -0.00207 -0.00041 0.00247 174 4XX -0.00004 -0.00666 -0.00640 0.00000 -0.00004 175 4YY -0.00005 -0.00675 -0.00613 0.00016 0.00007 176 4ZZ 0.00001 -0.00665 -0.00638 0.00014 -0.00006 177 4XY 0.00000 -0.00007 0.00002 0.00005 0.00006 178 4XZ -0.00002 0.00011 0.00015 0.00008 0.00012 179 4YZ 0.00005 -0.00005 -0.00006 0.00007 0.00004 180 19 H 1S -0.00001 -0.00038 -0.00033 0.00012 0.00017 181 2S -0.00052 0.00114 0.00034 -0.00080 0.00121 182 20 C 1S 0.00016 -0.01105 0.01072 -0.00251 0.00132 183 2S 0.00125 -0.00064 0.00065 0.00349 -0.00167 184 2PX -0.00001 0.00017 -0.00008 0.00103 -0.00103 185 2PY 0.00016 -0.00002 0.00010 0.00029 0.00042 186 2PZ 0.00007 0.00004 0.00002 -0.00046 0.00035 187 3S -0.00659 0.00197 -0.00549 0.00685 -0.00122 188 3PX -0.00071 -0.00090 0.00163 0.00279 -0.00388 189 3PY -0.00298 0.00001 -0.00172 0.00600 -0.00151 190 3PZ 0.00133 -0.00065 0.00084 -0.00012 -0.00089 191 4XX 0.00009 -0.00002 0.00010 -0.00007 -0.00001 192 4YY 0.00022 0.00010 0.00006 -0.00005 0.00008 193 4ZZ 0.00023 0.00003 0.00003 -0.00041 0.00013 194 4XY -0.00010 0.00003 -0.00004 0.00007 -0.00006 195 4XZ 0.00015 -0.00008 0.00014 0.00000 0.00020 196 4YZ 0.00009 -0.00003 -0.00007 0.00009 -0.00003 197 21 H 1S 0.00007 -0.00007 -0.00001 0.00130 -0.00063 198 2S -0.00056 -0.00001 -0.00019 0.00490 -0.00388 199 22 C 1S 0.00023 0.70194 -0.70202 -0.00095 0.00032 200 2S -0.00002 0.03492 -0.03573 0.00239 0.00006 201 2PX 0.00008 0.00029 -0.00032 0.00110 -0.00029 202 2PY 0.00000 -0.00007 -0.00031 0.00045 0.00030 203 2PZ 0.00005 0.00003 -0.00009 0.00033 0.00003 204 3S 0.00332 -0.00728 0.01874 -0.00026 -0.00536 205 3PX 0.00160 -0.00112 0.00331 -0.00189 -0.00202 206 3PY 0.00090 0.00031 0.00431 -0.00156 -0.00165 207 3PZ 0.00088 -0.00054 0.00207 -0.00041 -0.00247 208 4XX 0.00004 -0.00666 0.00640 0.00000 0.00004 209 4YY 0.00005 -0.00676 0.00613 0.00016 -0.00007 210 4ZZ -0.00001 -0.00665 0.00637 0.00014 0.00006 211 4XY 0.00000 0.00007 0.00002 -0.00005 0.00006 212 4XZ 0.00001 0.00011 -0.00015 0.00008 -0.00012 213 4YZ 0.00005 0.00005 -0.00006 -0.00007 0.00004 214 23 H 1S 0.00001 -0.00038 0.00033 0.00012 -0.00017 215 2S 0.00052 0.00114 -0.00034 -0.00080 -0.00121 16 17 18 19 20 O O O O O Eigenvalues -- -0.88726 -0.83576 -0.76865 -0.72794 -0.72487 1 1 C 1S -0.00832 -0.04874 -0.00986 0.00378 -0.02564 2 2S 0.01648 0.09553 0.02111 -0.00811 0.05470 3 2PX -0.01122 0.00288 -0.08833 0.00283 -0.02489 4 2PY 0.03066 0.12629 0.01725 -0.00756 0.04646 5 2PZ -0.00077 0.01460 -0.06086 0.00890 -0.00391 6 3S 0.00867 0.06341 0.01072 -0.00495 0.03482 7 3PX -0.00113 -0.00063 -0.00503 0.00040 -0.00002 8 3PY 0.00281 0.03400 -0.00136 -0.00718 -0.00458 9 3PZ 0.00092 0.00337 -0.00464 0.00362 0.00047 10 4XX 0.00190 0.00391 0.00065 -0.00005 0.00254 11 4YY -0.00168 -0.00573 -0.00104 0.00016 -0.00433 12 4ZZ 0.00039 0.00014 -0.00055 0.00005 0.00014 13 4XY -0.00059 0.00211 -0.00807 0.00032 -0.00034 14 4XZ 0.00132 0.00711 0.00060 -0.00110 0.00255 15 4YZ -0.00040 0.00064 -0.00586 0.00067 -0.00058 16 2 C 1S -0.03484 -0.07667 -0.11865 0.01720 -0.03679 17 2S 0.06605 0.14438 0.22872 -0.03511 0.06797 18 2PX -0.00549 0.03796 0.01049 -0.00265 0.00353 19 2PY 0.01720 0.03926 0.06057 -0.00888 -0.04136 20 2PZ 0.01064 0.01635 -0.00876 0.01422 0.01173 21 3S 0.04477 0.10421 0.19340 -0.02393 0.09436 22 3PX 0.00040 0.00345 0.00067 0.00160 -0.00005 23 3PY 0.00220 0.00448 0.00283 -0.00036 0.00337 24 3PZ 0.00258 0.00449 0.00064 0.00732 0.01120 25 4XX -0.00089 -0.00302 -0.00777 -0.00004 0.00058 26 4YY 0.00070 0.00153 0.00518 -0.00119 -0.00436 27 4ZZ -0.00115 -0.00429 -0.00587 0.00182 -0.00015 28 4XY -0.00011 0.00065 0.00029 -0.00033 -0.00009 29 4XZ 0.00065 0.00518 0.00452 -0.00169 0.00200 30 4YZ 0.00088 0.00113 0.00212 -0.00018 -0.00008 31 3 C 1S -0.03484 -0.07667 -0.11865 0.01718 0.03679 32 2S 0.06605 0.14438 0.22872 -0.03508 -0.06798 33 2PX -0.00549 0.03796 0.01048 -0.00264 -0.00353 34 2PY -0.01720 -0.03926 -0.06057 0.00890 -0.04136 35 2PZ 0.01064 0.01635 -0.00876 0.01422 -0.01173 36 3S 0.04477 0.10421 0.19340 -0.02388 -0.09436 37 3PX 0.00040 0.00345 0.00067 0.00160 0.00006 38 3PY -0.00220 -0.00448 -0.00283 0.00036 0.00337 39 3PZ 0.00258 0.00450 0.00064 0.00733 -0.01120 40 4XX -0.00089 -0.00302 -0.00777 -0.00004 -0.00058 41 4YY 0.00070 0.00153 0.00518 -0.00120 0.00436 42 4ZZ -0.00116 -0.00429 -0.00587 0.00182 0.00015 43 4XY 0.00011 -0.00065 -0.00029 0.00033 -0.00009 44 4XZ 0.00065 0.00518 0.00452 -0.00169 -0.00201 45 4YZ -0.00088 -0.00113 -0.00212 0.00018 -0.00008 46 4 C 1S -0.00832 -0.04874 -0.00986 0.00377 0.02564 47 2S 0.01648 0.09554 0.02111 -0.00808 -0.05470 48 2PX -0.01122 0.00287 -0.08833 0.00282 0.02489 49 2PY -0.03066 -0.12629 -0.01724 0.00753 0.04645 50 2PZ -0.00077 0.01460 -0.06086 0.00890 0.00391 51 3S 0.00867 0.06341 0.01072 -0.00493 -0.03482 52 3PX -0.00113 -0.00063 -0.00503 0.00040 0.00002 53 3PY -0.00281 -0.03400 0.00136 0.00718 -0.00458 54 3PZ 0.00092 0.00337 -0.00464 0.00362 -0.00047 55 4XX 0.00190 0.00391 0.00065 -0.00005 -0.00254 56 4YY -0.00168 -0.00573 -0.00104 0.00016 0.00433 57 4ZZ 0.00039 0.00014 -0.00055 0.00005 -0.00014 58 4XY 0.00059 -0.00211 0.00807 -0.00032 -0.00034 59 4XZ 0.00132 0.00711 0.00061 -0.00110 -0.00255 60 4YZ 0.00040 -0.00064 0.00586 -0.00067 -0.00058 61 5 C 1S -0.01279 -0.11207 0.10251 -0.00040 0.01306 62 2S 0.02327 0.21580 -0.20135 -0.00063 -0.02470 63 2PX -0.00634 -0.02979 -0.01540 0.00025 0.01136 64 2PY -0.00778 -0.06609 0.06480 0.00009 -0.01525 65 2PZ -0.00377 -0.02218 -0.01014 0.00381 0.00751 66 3S 0.01687 0.14606 -0.15920 0.00352 -0.04010 67 3PX -0.00273 -0.00295 -0.00602 -0.00239 0.00694 68 3PY -0.00172 -0.00509 -0.00086 -0.00106 0.00994 69 3PZ -0.00054 -0.00075 -0.00475 0.00144 0.00261 70 4XX -0.00025 -0.00388 0.00589 0.00003 -0.00105 71 4YY 0.00002 0.00380 -0.00577 -0.00019 0.00165 72 4ZZ -0.00109 -0.00740 0.00746 -0.00048 0.00030 73 4XY 0.00023 0.00156 -0.00157 0.00010 0.00071 74 4XZ 0.00089 0.00661 -0.00331 -0.00040 -0.00185 75 4YZ 0.00015 0.00110 -0.00104 -0.00008 0.00040 76 6 C 1S -0.01279 -0.11207 0.10251 -0.00040 -0.01306 77 2S 0.02327 0.21580 -0.20135 -0.00064 0.02469 78 2PX -0.00634 -0.02978 -0.01540 0.00025 -0.01137 79 2PY 0.00778 0.06609 -0.06480 -0.00008 -0.01525 80 2PZ -0.00377 -0.02218 -0.01015 0.00382 -0.00751 81 3S 0.01687 0.14606 -0.15920 0.00350 0.04009 82 3PX -0.00273 -0.00295 -0.00602 -0.00238 -0.00694 83 3PY 0.00172 0.00509 0.00086 0.00106 0.00994 84 3PZ -0.00054 -0.00075 -0.00475 0.00144 -0.00261 85 4XX -0.00025 -0.00388 0.00589 0.00003 0.00105 86 4YY 0.00002 0.00380 -0.00577 -0.00019 -0.00165 87 4ZZ -0.00109 -0.00740 0.00746 -0.00048 -0.00030 88 4XY -0.00023 -0.00156 0.00157 -0.00010 0.00071 89 4XZ 0.00089 0.00661 -0.00331 -0.00041 0.00185 90 4YZ -0.00015 -0.00110 0.00104 0.00008 0.00040 91 7 H 1S 0.01611 0.02868 0.06521 -0.01500 0.02997 92 2S 0.00142 0.00183 0.01038 -0.00336 0.00995 93 8 H 1S 0.01611 0.02868 0.06521 -0.01498 -0.02998 94 2S 0.00142 0.00183 0.01038 -0.00336 -0.00995 95 9 H 1S 0.00391 0.04498 -0.05912 0.00091 -0.00778 96 2S 0.00040 0.00254 -0.00826 0.00047 -0.00369 97 10 H 1S 0.00391 0.04498 -0.05912 0.00090 0.00777 98 2S 0.00040 0.00254 -0.00826 0.00047 0.00369 99 11 O 1S 0.01357 0.04501 0.00592 -0.00183 -0.02033 100 2S -0.03045 -0.10328 -0.01268 0.00519 0.04486 101 2PX -0.00111 0.00396 -0.01933 0.00020 0.00704 102 2PY 0.00665 0.01298 0.00057 0.00072 0.00332 103 2PZ -0.00086 0.00021 -0.01394 0.00286 0.00152 104 3S -0.02909 -0.09012 -0.01735 -0.00031 0.06051 105 3PX -0.00067 0.00067 -0.00790 0.00014 0.00443 106 3PY 0.00133 -0.00266 0.00016 0.00211 0.00137 107 3PZ -0.00045 0.00009 -0.00572 0.00065 0.00073 108 4XX 0.00042 0.00016 0.00071 0.00040 -0.00108 109 4YY -0.00011 0.00071 0.00045 0.00007 -0.00180 110 4ZZ 0.00021 0.00000 0.00011 0.00041 -0.00047 111 4XY 0.00022 -0.00027 0.00244 -0.00004 -0.00101 112 4XZ 0.00009 0.00044 0.00006 -0.00012 -0.00025 113 4YZ 0.00009 -0.00015 0.00173 -0.00025 -0.00007 114 12 O 1S 0.01357 0.04501 0.00592 -0.00184 0.02033 115 2S -0.03045 -0.10328 -0.01268 0.00521 -0.04486 116 2PX -0.00111 0.00396 -0.01933 0.00021 -0.00704 117 2PY -0.00665 -0.01298 -0.00057 -0.00073 0.00332 118 2PZ -0.00086 0.00021 -0.01394 0.00286 -0.00152 119 3S -0.02909 -0.09012 -0.01735 -0.00027 -0.06051 120 3PX -0.00067 0.00067 -0.00790 0.00015 -0.00443 121 3PY -0.00133 0.00266 -0.00016 -0.00211 0.00137 122 3PZ -0.00045 0.00009 -0.00572 0.00065 -0.00073 123 4XX 0.00042 0.00016 0.00071 0.00040 0.00108 124 4YY -0.00011 0.00071 0.00045 0.00007 0.00180 125 4ZZ 0.00021 0.00000 0.00011 0.00041 0.00047 126 4XY -0.00022 0.00027 -0.00244 0.00005 -0.00101 127 4XZ 0.00009 0.00044 0.00006 -0.00012 0.00025 128 4YZ -0.00009 0.00015 -0.00173 0.00025 -0.00007 129 13 C 1S -0.09365 0.01689 0.00683 -0.14600 -0.00004 130 2S 0.17452 -0.03166 -0.01189 0.28454 0.00008 131 2PX -0.03568 0.01925 0.01555 0.00470 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00003 -0.10632 133 2PZ -0.05666 0.00869 -0.00175 0.01104 0.00001 134 3S 0.11671 -0.02176 -0.01583 0.27016 0.00007 135 3PX -0.00746 0.00813 0.00691 0.00603 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00001 -0.01977 137 3PZ -0.00060 0.00362 -0.00015 0.00503 0.00000 138 4XX -0.00089 0.00050 -0.00029 0.00114 0.00000 139 4YY -0.00160 0.00007 0.00030 -0.00447 0.00000 140 4ZZ 0.00231 -0.00059 0.00024 -0.00172 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00599 142 4XZ 0.00507 -0.00211 -0.00145 -0.00161 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.01088 144 14 H 1S 0.03725 0.00209 -0.00074 0.10141 0.00003 145 2S 0.00124 -0.00259 -0.00133 0.02187 0.00001 146 15 H 1S 0.04338 -0.01105 -0.00767 0.09910 0.00003 147 2S -0.00133 -0.00167 -0.00003 0.02490 0.00001 148 16 C 1S -0.09531 0.02030 0.00690 -0.03067 0.12311 149 2S 0.17691 -0.03849 -0.01436 0.06074 -0.24186 150 2PX -0.03115 0.02119 0.02691 0.07234 0.04416 151 2PY -0.06963 0.01620 0.00973 -0.03146 -0.01484 152 2PZ -0.00730 0.00024 -0.00339 0.09749 0.02331 153 3S 0.13474 -0.02580 -0.00442 0.04726 -0.22802 154 3PX -0.00283 0.00080 0.00538 0.01254 0.00824 155 3PY -0.02163 0.00208 -0.00048 0.00126 0.00021 156 3PZ -0.00420 0.00012 -0.00133 0.01852 0.00491 157 4XX -0.00450 0.00134 0.00020 -0.00675 0.00377 158 4YY 0.00519 -0.00118 -0.00074 0.00635 0.00170 159 4ZZ -0.00486 0.00120 0.00068 -0.00037 0.00534 160 4XY 0.00334 -0.00177 -0.00199 -0.00594 -0.00357 161 4XZ 0.00601 -0.00218 -0.00243 -0.00190 -0.00641 162 4YZ -0.00024 0.00004 0.00021 -0.00957 -0.00246 163 17 H 1S 0.03219 -0.00597 0.00023 0.02266 -0.08592 164 2S 0.00458 -0.00077 0.00046 0.00325 -0.02110 165 18 C 1S -0.09695 0.03126 0.02815 0.10492 0.07603 166 2S 0.18461 -0.05967 -0.05497 -0.20743 -0.15295 167 2PX 0.05241 -0.01046 0.00041 0.01887 -0.05473 168 2PY -0.04736 0.01635 0.01729 0.06510 -0.08721 169 2PZ 0.03924 -0.01166 -0.00833 0.03089 -0.03780 170 3S 0.10644 -0.04110 -0.04041 -0.16692 -0.09655 171 3PX 0.00060 -0.00140 0.00037 0.00738 0.00737 172 3PY -0.00231 0.00169 0.00306 0.00477 -0.02850 173 3PZ -0.00033 -0.00185 -0.00257 0.01179 0.00923 174 4XX -0.00212 0.00146 0.00220 0.00659 -0.00252 175 4YY 0.00263 -0.00103 -0.00133 -0.00618 0.00875 176 4ZZ -0.00454 0.00152 0.00135 0.00816 0.00035 177 4XY -0.00220 0.00065 0.00058 0.00242 -0.00304 178 4XZ 0.00828 -0.00261 -0.00218 -0.00255 -0.00864 179 4YZ -0.00215 0.00074 0.00086 0.00205 -0.00137 180 19 H 1S 0.03121 -0.01192 -0.01374 -0.06923 -0.05146 181 2S -0.00140 -0.00104 -0.00297 -0.01567 -0.00602 182 20 C 1S -0.09531 0.02030 0.00691 -0.03060 -0.12313 183 2S 0.17691 -0.03849 -0.01437 0.06061 0.24189 184 2PX -0.03115 0.02119 0.02691 0.07237 -0.04413 185 2PY 0.06963 -0.01620 -0.00973 0.03146 -0.01482 186 2PZ -0.00730 0.00024 -0.00339 0.09750 -0.02325 187 3S 0.13474 -0.02581 -0.00443 0.04713 0.22804 188 3PX -0.00283 0.00080 0.00538 0.01254 -0.00824 189 3PY 0.02163 -0.00208 0.00048 -0.00126 0.00021 190 3PZ -0.00420 0.00012 -0.00133 0.01852 -0.00490 191 4XX -0.00450 0.00134 0.00020 -0.00675 -0.00377 192 4YY 0.00519 -0.00118 -0.00074 0.00635 -0.00170 193 4ZZ -0.00486 0.00120 0.00069 -0.00037 -0.00534 194 4XY -0.00334 0.00177 0.00199 0.00595 -0.00356 195 4XZ 0.00601 -0.00218 -0.00243 -0.00190 0.00640 196 4YZ 0.00024 -0.00004 -0.00021 0.00957 -0.00246 197 21 H 1S 0.03219 -0.00597 0.00023 0.02261 0.08593 198 2S 0.00458 -0.00077 0.00046 0.00324 0.02110 199 22 C 1S -0.09695 0.03126 0.02815 0.10496 -0.07597 200 2S 0.18461 -0.05967 -0.05498 -0.20751 0.15283 201 2PX 0.05242 -0.01046 0.00041 0.01883 0.05473 202 2PY 0.04736 -0.01635 -0.01729 -0.06505 -0.08725 203 2PZ 0.03924 -0.01166 -0.00833 0.03087 0.03782 204 3S 0.10644 -0.04110 -0.04042 -0.16697 0.09646 205 3PX 0.00060 -0.00140 0.00037 0.00738 -0.00737 206 3PY 0.00231 -0.00169 -0.00306 -0.00476 -0.02850 207 3PZ -0.00033 -0.00185 -0.00257 0.01179 -0.00923 208 4XX -0.00212 0.00146 0.00220 0.00659 0.00253 209 4YY 0.00263 -0.00103 -0.00133 -0.00617 -0.00875 210 4ZZ -0.00454 0.00152 0.00135 0.00816 -0.00035 211 4XY 0.00220 -0.00065 -0.00058 -0.00242 -0.00304 212 4XZ 0.00828 -0.00261 -0.00218 -0.00255 0.00863 213 4YZ 0.00215 -0.00074 -0.00086 -0.00204 -0.00137 214 23 H 1S 0.03121 -0.01192 -0.01374 -0.06926 0.05142 215 2S -0.00141 -0.00104 -0.00297 -0.01568 0.00601 21 22 23 24 25 O O O O O Eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54807 1 1 C 1S 0.09004 0.00252 -0.07433 0.04035 -0.00610 2 2S -0.19002 -0.00614 0.16211 -0.09000 0.01414 3 2PX 0.00218 0.16875 0.00539 0.00151 -0.00176 4 2PY -0.14474 0.00133 0.08826 -0.04138 0.00590 5 2PZ -0.01629 0.12172 0.01423 -0.01832 -0.02142 6 3S -0.15363 0.00196 0.13370 -0.07094 0.01307 7 3PX 0.00186 0.01475 -0.00531 -0.00020 0.00110 8 3PY -0.02835 0.00570 0.03507 -0.01407 0.01475 9 3PZ -0.00448 0.01276 0.00432 -0.00597 -0.00877 10 4XX -0.00424 0.00004 -0.00449 0.00080 -0.00043 11 4YY 0.01299 0.00007 -0.00674 0.00453 -0.00030 12 4ZZ 0.00072 0.00069 -0.00480 0.00270 0.00011 13 4XY -0.00124 0.00542 0.00028 -0.00141 -0.00064 14 4XZ -0.00924 0.00051 0.00065 -0.00015 0.00132 15 4YZ -0.00005 0.00380 0.00013 -0.00050 0.00003 16 2 C 1S 0.06346 0.08312 0.03483 -0.02849 -0.01024 17 2S -0.12423 -0.16590 -0.07033 0.05941 0.02411 18 2PX -0.05437 -0.01844 0.12097 -0.04213 0.00784 19 2PY 0.07290 0.10940 -0.05973 0.06698 -0.01448 20 2PZ -0.02188 0.01328 0.08978 -0.06659 -0.01761 21 3S -0.13154 -0.18074 -0.07875 0.05217 0.00282 22 3PX -0.00751 -0.01180 0.03929 -0.01207 -0.00312 23 3PY 0.00113 0.04417 -0.00775 0.01741 -0.01170 24 3PZ -0.00430 -0.00065 0.02750 -0.02244 -0.01467 25 4XX -0.00175 0.00214 0.00701 -0.00557 0.00090 26 4YY 0.00761 0.00646 -0.00418 0.00334 -0.00073 27 4ZZ 0.00001 -0.00003 -0.00003 -0.00097 -0.00074 28 4XY 0.00405 0.00182 -0.00204 0.00094 -0.00067 29 4XZ -0.00730 -0.00554 0.00269 0.00014 0.00201 30 4YZ 0.00028 -0.00308 -0.00274 0.00215 0.00187 31 3 C 1S -0.06346 -0.08312 0.03483 -0.02849 0.01024 32 2S 0.12424 0.16590 -0.07032 0.05942 -0.02411 33 2PX 0.05438 0.01844 0.12098 -0.04213 -0.00784 34 2PY 0.07290 0.10941 0.05972 -0.06697 -0.01448 35 2PZ 0.02189 -0.01327 0.08978 -0.06659 0.01761 36 3S 0.13155 0.18074 -0.07874 0.05219 -0.00282 37 3PX 0.00751 0.01181 0.03929 -0.01207 0.00312 38 3PY 0.00113 0.04418 0.00774 -0.01740 -0.01170 39 3PZ 0.00430 0.00065 0.02751 -0.02244 0.01467 40 4XX 0.00175 -0.00214 0.00701 -0.00557 -0.00090 41 4YY -0.00761 -0.00646 -0.00418 0.00334 0.00073 42 4ZZ -0.00001 0.00003 -0.00003 -0.00097 0.00074 43 4XY 0.00405 0.00181 0.00204 -0.00094 -0.00067 44 4XZ 0.00730 0.00554 0.00269 0.00014 -0.00201 45 4YZ 0.00028 -0.00308 0.00274 -0.00215 0.00187 46 4 C 1S -0.09004 -0.00253 -0.07434 0.04035 0.00610 47 2S 0.19002 0.00615 0.16212 -0.08999 -0.01414 48 2PX -0.00219 -0.16875 0.00538 0.00151 0.00175 49 2PY -0.14475 0.00135 -0.08826 0.04138 0.00591 50 2PZ 0.01629 -0.12172 0.01423 -0.01833 0.02142 51 3S 0.15364 -0.00196 0.13370 -0.07093 -0.01307 52 3PX -0.00187 -0.01475 -0.00531 -0.00020 -0.00110 53 3PY -0.02835 0.00570 -0.03507 0.01406 0.01475 54 3PZ 0.00448 -0.01276 0.00432 -0.00597 0.00877 55 4XX 0.00424 -0.00004 -0.00450 0.00080 0.00043 56 4YY -0.01299 -0.00007 -0.00674 0.00453 0.00030 57 4ZZ -0.00072 -0.00069 -0.00480 0.00270 -0.00011 58 4XY -0.00124 0.00542 -0.00028 0.00142 -0.00064 59 4XZ 0.00924 -0.00051 0.00065 -0.00015 -0.00132 60 4YZ -0.00005 0.00381 -0.00013 0.00050 0.00003 61 5 C 1S -0.07215 0.08288 0.03723 -0.01421 -0.00232 62 2S 0.14399 -0.16862 -0.07678 0.02804 0.00360 63 2PX -0.04127 -0.00364 -0.13674 0.06854 0.00207 64 2PY 0.09231 -0.11860 0.08668 -0.04613 0.00357 65 2PZ -0.03120 -0.00044 -0.10027 0.05287 0.00495 66 3S 0.14416 -0.15917 -0.06971 0.02967 0.01727 67 3PX -0.00454 -0.00217 -0.04400 0.02110 -0.00428 68 3PY 0.00773 -0.05715 0.01628 -0.00852 -0.00469 69 3PZ -0.00204 -0.00102 -0.03205 0.01786 -0.00058 70 4XX 0.00315 -0.00021 0.00465 -0.00236 0.00010 71 4YY -0.00720 0.00517 -0.00465 0.00189 -0.00007 72 4ZZ -0.00116 0.00278 0.00384 -0.00167 -0.00052 73 4XY -0.00227 -0.00187 -0.00313 0.00189 0.00024 74 4XZ 0.00831 -0.00621 0.00174 -0.00133 -0.00007 75 4YZ -0.00171 -0.00109 -0.00245 0.00104 0.00051 76 6 C 1S 0.07215 -0.08288 0.03723 -0.01422 0.00232 77 2S -0.14399 0.16862 -0.07677 0.02804 -0.00360 78 2PX 0.04127 0.00363 -0.13674 0.06855 -0.00207 79 2PY 0.09230 -0.11860 -0.08668 0.04612 0.00357 80 2PZ 0.03120 0.00044 -0.10027 0.05287 -0.00494 81 3S -0.14416 0.15917 -0.06971 0.02968 -0.01727 82 3PX 0.00454 0.00216 -0.04400 0.02110 0.00428 83 3PY 0.00773 -0.05715 -0.01628 0.00851 -0.00469 84 3PZ 0.00204 0.00102 -0.03205 0.01786 0.00058 85 4XX -0.00315 0.00021 0.00465 -0.00236 -0.00010 86 4YY 0.00720 -0.00517 -0.00465 0.00189 0.00007 87 4ZZ 0.00116 -0.00278 0.00384 -0.00167 0.00052 88 4XY -0.00227 -0.00187 0.00313 -0.00189 0.00024 89 4XZ -0.00831 0.00621 0.00174 -0.00133 0.00007 90 4YZ -0.00171 -0.00110 0.00245 -0.00104 0.00051 91 7 H 1S -0.04245 -0.08879 -0.07015 0.03946 0.01975 92 2S -0.00943 -0.03325 -0.03214 0.02052 0.00980 93 8 H 1S 0.04245 0.08879 -0.07015 0.03946 -0.01975 94 2S 0.00943 0.03325 -0.03214 0.02052 -0.00980 95 9 H 1S 0.05413 -0.09487 -0.07540 0.03441 0.00504 96 2S 0.01307 -0.03354 -0.03542 0.01725 0.00483 97 10 H 1S -0.05413 0.09487 -0.07540 0.03442 -0.00504 98 2S -0.01307 0.03354 -0.03542 0.01725 -0.00482 99 11 O 1S 0.05857 -0.00018 0.03334 -0.02168 -0.00220 100 2S -0.13160 0.00100 -0.07639 0.04983 0.00605 101 2PX 0.00165 -0.06196 0.00092 0.00624 -0.00210 102 2PY -0.02837 0.00194 -0.05387 0.03449 0.00836 103 2PZ 0.00397 -0.04531 0.00661 -0.00905 0.01229 104 3S -0.16454 -0.00203 -0.09726 0.06591 0.00012 105 3PX 0.00128 -0.03280 0.00176 0.00490 -0.00152 106 3PY -0.01701 0.00130 -0.03295 0.01994 0.00673 107 3PZ 0.00144 -0.02408 0.00343 -0.00504 0.00635 108 4XX 0.00119 0.00113 -0.00079 -0.00002 0.00069 109 4YY 0.00688 -0.00012 0.00739 -0.00417 -0.00064 110 4ZZ 0.00070 -0.00044 -0.00076 0.00053 0.00054 111 4XY 0.00016 0.00659 0.00012 -0.00074 0.00003 112 4XZ 0.00111 -0.00008 0.00036 -0.00004 -0.00036 113 4YZ -0.00079 0.00482 -0.00100 0.00111 -0.00099 114 12 O 1S -0.05857 0.00018 0.03334 -0.02168 0.00220 115 2S 0.13160 -0.00100 -0.07639 0.04983 -0.00605 116 2PX -0.00165 0.06196 0.00093 0.00624 0.00210 117 2PY -0.02837 0.00193 0.05387 -0.03450 0.00836 118 2PZ -0.00397 0.04531 0.00661 -0.00905 -0.01229 119 3S 0.16454 0.00203 -0.09726 0.06591 -0.00012 120 3PX -0.00128 0.03280 0.00177 0.00490 0.00152 121 3PY -0.01701 0.00129 0.03295 -0.01994 0.00673 122 3PZ -0.00144 0.02408 0.00343 -0.00504 -0.00635 123 4XX -0.00119 -0.00112 -0.00079 -0.00002 -0.00069 124 4YY -0.00688 0.00012 0.00739 -0.00417 0.00064 125 4ZZ -0.00070 0.00044 -0.00076 0.00053 -0.00054 126 4XY 0.00016 0.00659 -0.00012 0.00074 0.00003 127 4XZ -0.00111 0.00008 0.00036 -0.00004 0.00036 128 4YZ -0.00079 0.00482 0.00100 -0.00111 -0.00099 129 13 C 1S 0.00000 0.00000 -0.03996 -0.07894 0.00000 130 2S 0.00000 -0.00001 0.07907 0.15922 0.00000 131 2PX 0.00000 0.00000 0.02130 0.03877 0.00002 132 2PY -0.03187 -0.01224 0.00000 0.00000 0.17105 133 2PZ 0.00000 0.00000 0.06654 0.11136 0.00001 134 3S 0.00000 -0.00001 0.09867 0.17495 0.00001 135 3PX 0.00000 0.00000 0.00567 0.01699 0.00001 136 3PY -0.00404 -0.00571 0.00000 0.00000 0.06345 137 3PZ 0.00000 0.00000 0.02111 0.04309 0.00000 138 4XX 0.00000 0.00000 0.00494 0.00704 0.00000 139 4YY 0.00000 0.00000 -0.00631 -0.01342 0.00000 140 4ZZ 0.00000 0.00000 -0.00140 -0.00057 0.00000 141 4XY 0.00308 0.00160 0.00000 0.00000 -0.00285 142 4XZ 0.00000 0.00000 -0.00197 -0.00376 0.00000 143 4YZ 0.00297 0.00105 0.00000 0.00000 -0.00870 144 14 H 1S 0.00000 0.00000 0.05628 0.10010 0.00001 145 2S 0.00000 0.00000 0.02606 0.04510 0.00000 146 15 H 1S 0.00000 0.00000 0.05176 0.09749 0.00000 147 2S 0.00000 0.00000 0.02252 0.04617 0.00000 148 16 C 1S 0.03905 0.01392 0.04060 0.08145 -0.06101 149 2S -0.07844 -0.03143 -0.08136 -0.16769 0.12553 150 2PX 0.03331 0.03252 0.00186 0.02781 0.11127 151 2PY -0.00412 0.00190 -0.03332 -0.09988 0.04943 152 2PZ 0.00512 -0.00143 0.03128 0.03526 0.12772 153 3S -0.07053 -0.02118 -0.08881 -0.16926 0.12932 154 3PX 0.00648 0.01286 -0.00398 -0.00181 0.03752 155 3PY -0.00050 -0.00326 -0.00575 -0.04225 0.02525 156 3PZ -0.00104 -0.00379 0.01142 0.00639 0.04054 157 4XX 0.00174 0.00001 0.00424 0.00505 -0.01021 158 4YY 0.00020 -0.00021 -0.00143 -0.00354 0.00785 159 4ZZ 0.00172 0.00066 0.00331 0.00915 -0.00447 160 4XY -0.00112 -0.00052 -0.00033 -0.00312 0.00022 161 4XZ -0.00323 -0.00282 0.00114 -0.00051 -0.00361 162 4YZ -0.00093 -0.00048 -0.00395 -0.00671 -0.00017 163 17 H 1S -0.02654 -0.00758 -0.04561 -0.11121 0.10412 164 2S -0.00985 0.00009 -0.02374 -0.04682 0.05135 165 18 C 1S 0.03140 0.02075 -0.02845 -0.03159 0.09168 166 2S -0.06294 -0.04312 0.05903 0.06408 -0.18869 167 2PX -0.01708 -0.00365 -0.07280 -0.09979 0.04650 168 2PY -0.03698 -0.02572 -0.05540 -0.10828 -0.12073 169 2PZ -0.01491 -0.00836 -0.03727 -0.08020 0.05585 170 3S -0.05012 -0.03509 0.05649 0.06211 -0.18109 171 3PX 0.00127 0.00374 -0.02284 -0.03168 0.02681 172 3PY -0.01031 -0.00810 -0.01308 -0.02570 -0.04930 173 3PZ 0.00037 0.00048 -0.00829 -0.02697 0.03053 174 4XX -0.00050 0.00016 -0.00459 -0.00547 0.00134 175 4YY 0.00333 0.00193 0.00325 0.00377 0.00772 176 4ZZ 0.00006 -0.00015 -0.00134 -0.00255 0.00242 177 4XY -0.00069 0.00037 -0.00160 -0.00386 0.00765 178 4XZ -0.00358 -0.00230 0.00043 -0.00217 -0.00574 179 4YZ -0.00044 0.00004 -0.00222 -0.00319 0.00841 180 19 H 1S -0.02418 -0.02055 0.03944 0.04727 -0.15028 181 2S -0.00547 -0.00625 0.01868 0.02168 -0.07512 182 20 C 1S -0.03906 -0.01392 0.04060 0.08144 0.06101 183 2S 0.07844 0.03144 -0.08136 -0.16768 -0.12554 184 2PX -0.03332 -0.03252 0.00187 0.02783 -0.11125 185 2PY -0.00412 0.00189 0.03332 0.09987 0.04943 186 2PZ -0.00511 0.00142 0.03127 0.03526 -0.12773 187 3S 0.07053 0.02119 -0.08881 -0.16925 -0.12932 188 3PX -0.00648 -0.01286 -0.00397 -0.00180 -0.03751 189 3PY -0.00051 -0.00326 0.00575 0.04224 0.02524 190 3PZ 0.00104 0.00379 0.01142 0.00639 -0.04054 191 4XX -0.00174 -0.00001 0.00424 0.00505 0.01021 192 4YY -0.00020 0.00021 -0.00143 -0.00353 -0.00785 193 4ZZ -0.00172 -0.00067 0.00331 0.00914 0.00447 194 4XY -0.00112 -0.00052 0.00033 0.00312 0.00022 195 4XZ 0.00323 0.00282 0.00114 -0.00051 0.00361 196 4YZ -0.00093 -0.00049 0.00395 0.00671 -0.00017 197 21 H 1S 0.02655 0.00759 -0.04561 -0.11120 -0.10412 198 2S 0.00984 -0.00009 -0.02374 -0.04682 -0.05135 199 22 C 1S -0.03140 -0.02074 -0.02845 -0.03159 -0.09168 200 2S 0.06294 0.04311 0.05903 0.06408 0.18870 201 2PX 0.01708 0.00365 -0.07280 -0.09978 -0.04654 202 2PY -0.03698 -0.02573 0.05541 0.10829 -0.12072 203 2PZ 0.01491 0.00836 -0.03727 -0.08021 -0.05586 204 3S 0.05012 0.03508 0.05649 0.06211 0.18110 205 3PX -0.00127 -0.00374 -0.02284 -0.03168 -0.02683 206 3PY -0.01031 -0.00810 0.01309 0.02571 -0.04930 207 3PZ -0.00037 -0.00048 -0.00829 -0.02697 -0.03053 208 4XX 0.00050 -0.00016 -0.00459 -0.00547 -0.00134 209 4YY -0.00333 -0.00193 0.00325 0.00377 -0.00772 210 4ZZ -0.00006 0.00015 -0.00134 -0.00255 -0.00242 211 4XY -0.00069 0.00037 0.00160 0.00386 0.00765 212 4XZ 0.00358 0.00230 0.00043 -0.00217 0.00574 213 4YZ -0.00044 0.00004 0.00222 0.00319 0.00841 214 23 H 1S 0.02418 0.02055 0.03944 0.04727 0.15029 215 2S 0.00547 0.00625 0.01868 0.02168 0.07513 26 27 28 29 30 O O O O O Eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 1 1 C 1S -0.00548 -0.01713 0.03952 -0.01639 0.07169 2 2S 0.01359 0.04178 -0.09363 0.03846 -0.15894 3 2PX 0.03728 0.17129 0.05233 -0.13292 -0.00310 4 2PY 0.01060 -0.04172 0.07258 -0.06012 0.01179 5 2PZ 0.00814 0.13054 0.10351 0.01018 -0.01187 6 3S 0.00365 0.04284 -0.09263 0.04837 -0.19611 7 3PX 0.00867 0.03926 0.00180 -0.04080 0.00962 8 3PY 0.00974 -0.02275 0.01558 -0.02548 -0.06787 9 3PZ -0.00425 0.03498 0.03063 0.02380 -0.01157 10 4XX -0.00071 0.00215 -0.00011 0.00108 0.00988 11 4YY 0.00067 -0.00666 0.00967 -0.00423 0.00094 12 4ZZ -0.00068 0.00064 -0.00013 -0.00128 0.00917 13 4XY -0.00082 -0.00350 -0.00133 -0.00078 0.00021 14 4XZ 0.00026 0.00267 -0.00453 -0.00009 0.00422 15 4YZ -0.00006 -0.00302 0.00029 -0.00013 -0.00050 16 2 C 1S 0.00050 -0.00753 -0.00231 0.01054 -0.04533 17 2S 0.00029 0.01632 0.00208 -0.02304 0.08899 18 2PX 0.00482 -0.09714 -0.03629 -0.01678 -0.09655 19 2PY 0.04224 0.10520 0.21009 -0.11467 -0.05820 20 2PZ 0.00659 -0.05566 0.09213 0.10818 -0.10978 21 3S -0.00831 0.00785 -0.00514 -0.00846 0.16421 22 3PX 0.00155 -0.04028 -0.01183 -0.01501 -0.01354 23 3PY 0.01558 0.04055 0.07393 -0.03901 -0.01221 24 3PZ -0.00173 -0.02242 0.04759 0.04881 -0.01562 25 4XX 0.00073 -0.00258 -0.00360 0.00080 -0.00423 26 4YY 0.00011 0.00146 0.00166 -0.00192 -0.00384 27 4ZZ -0.00135 0.00133 -0.00311 0.00438 0.00314 28 4XY -0.00081 0.00127 0.00245 -0.00459 0.00896 29 4XZ -0.00074 -0.00113 -0.00414 -0.00156 0.00214 30 4YZ 0.00081 0.00088 0.00119 -0.00017 0.01121 31 3 C 1S 0.00050 -0.00753 -0.00231 0.01052 0.04534 32 2S 0.00029 0.01633 0.00209 -0.02300 -0.08900 33 2PX 0.00483 -0.09716 -0.03631 -0.01681 0.09654 34 2PY -0.04224 -0.10518 -0.21008 0.11469 -0.05819 35 2PZ 0.00659 -0.05567 0.09211 0.10812 0.10982 36 3S -0.00830 0.00787 -0.00511 -0.00840 -0.16422 37 3PX 0.00156 -0.04029 -0.01183 -0.01501 0.01354 38 3PY -0.01558 -0.04055 -0.07394 0.03902 -0.01221 39 3PZ -0.00173 -0.02242 0.04759 0.04879 0.01564 40 4XX 0.00073 -0.00258 -0.00360 0.00080 0.00423 41 4YY 0.00011 0.00146 0.00166 -0.00192 0.00384 42 4ZZ -0.00135 0.00133 -0.00311 0.00438 -0.00314 43 4XY 0.00081 -0.00127 -0.00244 0.00459 0.00897 44 4XZ -0.00074 -0.00113 -0.00414 -0.00156 -0.00215 45 4YZ -0.00081 -0.00088 -0.00119 0.00016 0.01122 46 4 C 1S -0.00548 -0.01712 0.03953 -0.01636 -0.07169 47 2S 0.01360 0.04177 -0.09364 0.03839 0.15895 48 2PX 0.03727 0.17129 0.05232 -0.13291 0.00306 49 2PY -0.01061 0.04171 -0.07259 0.06013 0.01182 50 2PZ 0.00814 0.13055 0.10351 0.01017 0.01188 51 3S 0.00366 0.04283 -0.09265 0.04828 0.19613 52 3PX 0.00867 0.03926 0.00180 -0.04080 -0.00964 53 3PY -0.00974 0.02275 -0.01557 0.02551 -0.06786 54 3PZ -0.00425 0.03498 0.03063 0.02379 0.01159 55 4XX -0.00071 0.00215 -0.00011 0.00108 -0.00988 56 4YY 0.00067 -0.00666 0.00967 -0.00423 -0.00095 57 4ZZ -0.00068 0.00064 -0.00013 -0.00128 -0.00917 58 4XY 0.00082 0.00350 0.00133 0.00078 0.00022 59 4XZ 0.00026 0.00267 -0.00453 -0.00009 -0.00422 60 4YZ 0.00006 0.00302 -0.00029 0.00013 -0.00050 61 5 C 1S 0.00245 0.00979 -0.00026 0.00345 0.04401 62 2S -0.00414 -0.01988 -0.00293 -0.00857 -0.08791 63 2PX -0.01819 0.00008 -0.10815 0.06337 -0.12577 64 2PY 0.02358 0.30539 -0.06566 0.03115 -0.06236 65 2PZ -0.02658 -0.00262 -0.04596 0.11266 -0.09245 66 3S -0.00195 0.01028 0.01019 -0.01354 -0.15767 67 3PX -0.00500 -0.00007 -0.05260 0.02128 -0.01753 68 3PY 0.00954 0.09702 -0.01374 0.00002 -0.00951 69 3PZ -0.01069 -0.00059 -0.02034 0.05177 -0.01622 70 4XX 0.00008 0.00612 -0.00138 0.00458 -0.00031 71 4YY -0.00018 -0.00273 0.00008 -0.00063 0.00283 72 4ZZ 0.00078 0.00373 -0.00329 -0.00110 0.00155 73 4XY -0.00066 -0.00191 0.00077 0.00098 -0.01353 74 4XZ 0.00084 0.00465 -0.00272 0.00003 -0.00316 75 4YZ -0.00023 -0.00150 -0.00037 -0.00045 -0.00997 76 6 C 1S 0.00244 0.00980 -0.00025 0.00347 -0.04401 77 2S -0.00413 -0.01988 -0.00293 -0.00861 0.08790 78 2PX -0.01819 0.00006 -0.10815 0.06332 0.12581 79 2PY -0.02358 -0.30538 0.06567 -0.03113 -0.06240 80 2PZ -0.02658 -0.00264 -0.04596 0.11261 0.09250 81 3S -0.00194 0.01027 0.01017 -0.01361 0.15766 82 3PX -0.00500 -0.00008 -0.05259 0.02128 0.01754 83 3PY -0.00954 -0.09702 0.01374 -0.00001 -0.00952 84 3PZ -0.01069 -0.00059 -0.02034 0.05177 0.01624 85 4XX 0.00008 0.00612 -0.00138 0.00458 0.00031 86 4YY -0.00018 -0.00273 0.00008 -0.00063 -0.00283 87 4ZZ 0.00078 0.00373 -0.00329 -0.00110 -0.00155 88 4XY 0.00066 0.00191 -0.00077 -0.00098 -0.01353 89 4XZ 0.00084 0.00465 -0.00272 0.00003 0.00315 90 4YZ 0.00023 0.00150 0.00037 0.00045 -0.00997 91 7 H 1S -0.01637 0.02464 -0.08292 -0.01895 0.13633 92 2S -0.01522 0.01028 -0.04700 -0.01279 0.10245 93 8 H 1S -0.01638 0.02465 -0.08291 -0.01888 -0.13635 94 2S -0.01522 0.01029 -0.04699 -0.01274 -0.10247 95 9 H 1S -0.00854 0.08033 -0.07253 0.06145 -0.14608 96 2S -0.00484 0.05590 -0.04091 0.04093 -0.11324 97 10 H 1S -0.00853 0.08032 -0.07254 0.06138 0.14612 98 2S -0.00484 0.05589 -0.04092 0.04087 0.11326 99 11 O 1S -0.00047 0.02758 -0.04870 0.02368 0.03845 100 2S 0.00009 -0.05704 0.10278 -0.04766 -0.08543 101 2PX 0.02369 0.09844 0.04630 -0.08930 -0.01685 102 2PY -0.00558 -0.08597 0.15991 -0.07597 -0.16983 103 2PZ 0.00230 0.09071 0.05004 0.02313 0.01942 104 3S 0.00750 -0.12130 0.20071 -0.10945 -0.12809 105 3PX 0.01375 0.05965 0.02669 -0.04964 -0.00892 106 3PY -0.00590 -0.03838 0.07642 -0.03297 -0.09620 107 3PZ 0.00209 0.05172 0.02970 0.00973 0.01020 108 4XX -0.00112 0.00044 -0.00239 0.00285 -0.00169 109 4YY 0.00054 0.00843 -0.01461 0.00656 0.01366 110 4ZZ -0.00046 0.00216 -0.00061 0.00138 -0.00162 111 4XY -0.00192 -0.00806 -0.00428 0.00762 0.00162 112 4XZ 0.00023 0.00093 -0.00165 -0.00012 -0.00054 113 4YZ -0.00038 -0.00771 -0.00390 -0.00177 -0.00184 114 12 O 1S -0.00047 0.02758 -0.04870 0.02370 -0.03845 115 2S 0.00009 -0.05704 0.10277 -0.04770 0.08541 116 2PX 0.02369 0.09845 0.04628 -0.08930 0.01680 117 2PY 0.00557 0.08596 -0.15991 0.07605 -0.16981 118 2PZ 0.00230 0.09070 0.05005 0.02314 -0.01941 119 3S 0.00750 -0.12131 0.20070 -0.10951 0.12805 120 3PX 0.01375 0.05965 0.02669 -0.04964 0.00890 121 3PY 0.00590 0.03837 -0.07642 0.03302 -0.09619 122 3PZ 0.00209 0.05171 0.02971 0.00974 -0.01019 123 4XX -0.00112 0.00044 -0.00239 0.00285 0.00169 124 4YY 0.00054 0.00843 -0.01461 0.00656 -0.01366 125 4ZZ -0.00046 0.00216 -0.00062 0.00138 0.00162 126 4XY 0.00192 0.00806 0.00428 -0.00762 0.00162 127 4XZ 0.00023 0.00093 -0.00165 -0.00012 0.00054 128 4YZ 0.00038 0.00771 0.00390 0.00177 -0.00184 129 13 C 1S 0.01111 -0.00229 0.00739 0.00079 0.00000 130 2S -0.02235 0.00533 -0.01445 0.00069 0.00000 131 2PX -0.10956 0.03715 0.14241 0.21931 0.00006 132 2PY 0.00001 0.00000 -0.00001 -0.00002 0.02048 133 2PZ -0.13999 0.00220 -0.08108 -0.14623 -0.00004 134 3S -0.03671 -0.00307 -0.03229 -0.02135 -0.00001 135 3PX -0.04821 0.02950 0.08026 0.10816 0.00003 136 3PY 0.00000 0.00000 0.00000 -0.00001 0.00351 137 3PZ -0.04708 0.00432 -0.03501 -0.06184 -0.00002 138 4XX -0.00475 0.00007 -0.00013 -0.00024 0.00000 139 4YY -0.00414 -0.00009 0.00110 -0.00021 0.00000 140 4ZZ 0.00545 -0.00050 -0.00239 -0.00277 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 -0.00067 142 4XZ 0.00617 -0.00006 0.00447 0.00991 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00021 144 14 H 1S -0.08619 0.01989 0.05856 0.09432 0.00003 145 2S -0.04916 0.00632 0.03606 0.06939 0.00002 146 15 H 1S -0.03583 -0.00904 -0.09272 -0.14749 -0.00004 147 2S -0.02937 -0.00297 -0.05630 -0.10185 -0.00003 148 16 C 1S 0.01540 -0.00161 -0.00540 0.00400 -0.00211 149 2S -0.03193 0.00135 0.01047 -0.01124 0.00551 150 2PX -0.04958 0.01943 0.05771 0.10938 -0.01325 151 2PY -0.20979 0.01430 0.00244 -0.05500 -0.00206 152 2PZ -0.03120 -0.00947 -0.02461 -0.04460 0.02427 153 3S -0.04652 0.01826 0.02058 0.00488 0.01009 154 3PX -0.01420 0.00169 0.01972 0.05170 -0.00349 155 3PY -0.08114 -0.00224 -0.01568 -0.03079 0.00070 156 3PZ -0.01497 -0.00261 -0.01151 -0.02333 0.01777 157 4XX -0.00067 -0.00076 0.00026 0.00132 0.00099 158 4YY 0.00097 -0.00027 0.00099 0.00154 0.00057 159 4ZZ -0.00266 0.00118 -0.00154 -0.00177 -0.00136 160 4XY 0.00386 -0.00202 -0.00471 -0.00447 -0.00013 161 4XZ -0.00166 0.00031 0.00170 0.00133 0.00159 162 4YZ -0.00029 0.00077 0.00302 0.00275 -0.00034 163 17 H 1S -0.12117 0.00828 0.00810 -0.02527 0.00327 164 2S -0.06485 0.00030 0.01574 -0.01243 -0.00436 165 18 C 1S 0.01477 0.00215 -0.00039 -0.00230 -0.00674 166 2S -0.02925 -0.00586 0.00138 0.00696 0.01676 167 2PX 0.13422 -0.00298 -0.00036 0.02089 -0.01506 168 2PY -0.13765 0.02226 0.00399 -0.07837 0.01066 169 2PZ 0.12421 -0.02893 -0.04405 -0.05820 0.00248 170 3S -0.05237 -0.00452 -0.00174 0.00107 0.00727 171 3PX 0.04099 0.00036 -0.00067 0.00885 -0.01274 172 3PY -0.04201 0.00791 0.00362 -0.02246 0.00938 173 3PZ 0.03960 -0.01565 -0.02106 -0.02658 0.00250 174 4XX 0.00030 0.00121 0.00219 0.00253 -0.00060 175 4YY -0.00216 -0.00056 0.00034 0.00157 0.00006 176 4ZZ -0.00106 -0.00053 -0.00210 -0.00436 0.00092 177 4XY -0.00331 -0.00025 -0.00090 -0.00237 -0.00136 178 4XZ -0.00094 -0.00064 -0.00033 -0.00164 0.00137 179 4YZ -0.00183 0.00060 0.00100 0.00072 -0.00018 180 19 H 1S -0.12798 0.01429 0.01535 -0.01114 0.01565 181 2S -0.07979 0.00930 0.00780 -0.01067 0.00748 182 20 C 1S 0.01540 -0.00161 -0.00541 0.00399 0.00211 183 2S -0.03194 0.00136 0.01047 -0.01123 -0.00551 184 2PX -0.04956 0.01943 0.05770 0.10938 0.01331 185 2PY 0.20980 -0.01430 -0.00244 0.05501 -0.00204 186 2PZ -0.03123 -0.00946 -0.02461 -0.04460 -0.02429 187 3S -0.04653 0.01826 0.02058 0.00489 -0.01008 188 3PX -0.01419 0.00169 0.01972 0.05171 0.00352 189 3PY 0.08114 0.00225 0.01568 0.03079 0.00071 190 3PZ -0.01499 -0.00261 -0.01151 -0.02332 -0.01778 191 4XX -0.00067 -0.00075 0.00026 0.00132 -0.00099 192 4YY 0.00097 -0.00027 0.00099 0.00154 -0.00057 193 4ZZ -0.00266 0.00118 -0.00154 -0.00177 0.00135 194 4XY -0.00387 0.00202 0.00471 0.00447 -0.00013 195 4XZ -0.00166 0.00031 0.00170 0.00133 -0.00158 196 4YZ 0.00029 -0.00077 -0.00302 -0.00275 -0.00034 197 21 H 1S -0.12118 0.00828 0.00810 -0.02529 -0.00327 198 2S -0.06486 0.00031 0.01574 -0.01244 0.00436 199 22 C 1S 0.01477 0.00215 -0.00039 -0.00230 0.00674 200 2S -0.02923 -0.00586 0.00138 0.00697 -0.01676 201 2PX 0.13423 -0.00299 -0.00036 0.02091 0.01506 202 2PY 0.13763 -0.02227 -0.00399 0.07837 0.01069 203 2PZ 0.12419 -0.02892 -0.04404 -0.05820 -0.00252 204 3S -0.05235 -0.00453 -0.00174 0.00108 -0.00727 205 3PX 0.04100 0.00036 -0.00067 0.00885 0.01275 206 3PY 0.04200 -0.00791 -0.00362 0.02246 0.00938 207 3PZ 0.03959 -0.01565 -0.02106 -0.02658 -0.00252 208 4XX 0.00030 0.00121 0.00219 0.00254 0.00060 209 4YY -0.00216 -0.00056 0.00034 0.00157 -0.00006 210 4ZZ -0.00106 -0.00053 -0.00210 -0.00436 -0.00092 211 4XY 0.00331 0.00025 0.00090 0.00237 -0.00136 212 4XZ -0.00094 -0.00064 -0.00033 -0.00164 -0.00137 213 4YZ 0.00184 -0.00060 -0.00100 -0.00072 -0.00018 214 23 H 1S -0.12797 0.01429 0.01535 -0.01114 -0.01565 215 2S -0.07978 0.00929 0.00780 -0.01067 -0.00748 31 32 33 34 35 O O O O O Eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 1 1 C 1S 0.00450 -0.00231 -0.00366 0.00069 -0.00772 2 2S -0.01058 0.00860 0.00954 -0.00101 0.02084 3 2PX -0.09791 0.04581 0.07953 -0.10654 -0.02514 4 2PY 0.04348 -0.25687 0.07256 0.00179 -0.17247 5 2PZ -0.03753 -0.04664 -0.03924 0.17922 0.04292 6 3S -0.01544 -0.01517 0.00913 -0.00565 -0.00087 7 3PX 0.00932 0.01089 0.03182 -0.06261 -0.02154 8 3PY 0.00300 0.00137 0.01293 -0.00265 0.02263 9 3PZ 0.01849 -0.01742 -0.03534 0.09220 0.02849 10 4XX 0.00156 -0.00586 0.00126 -0.00171 -0.00899 11 4YY 0.00055 0.00081 -0.00092 0.00048 0.01025 12 4ZZ -0.00039 -0.00444 0.00138 0.00264 -0.00732 13 4XY -0.00833 -0.00159 -0.00335 0.00540 -0.00041 14 4XZ -0.00008 -0.00090 0.00034 0.00299 -0.00416 15 4YZ -0.00645 0.00129 0.00321 -0.00497 -0.00075 16 2 C 1S -0.02008 0.00275 -0.00527 -0.00689 -0.00740 17 2S 0.04316 -0.00561 0.00646 0.01489 0.01965 18 2PX 0.14856 -0.08178 0.00936 -0.05970 -0.04893 19 2PY 0.14497 -0.01266 0.00449 -0.03256 0.15250 20 2PZ 0.15830 -0.09165 -0.01673 0.01233 0.05296 21 3S 0.08718 -0.05792 0.05286 0.01801 0.00447 22 3PX 0.07047 -0.05029 -0.00352 -0.03400 -0.04419 23 3PY 0.02431 -0.03923 0.03347 -0.01512 0.04129 24 3PZ 0.06548 -0.05800 -0.00854 0.00621 0.01197 25 4XX -0.00264 -0.00306 0.00283 -0.00477 -0.00534 26 4YY 0.00406 0.00436 -0.00280 0.00051 0.00628 27 4ZZ -0.00892 0.00059 -0.00123 0.00383 -0.00305 28 4XY -0.00050 0.00326 -0.00058 0.00068 -0.00268 29 4XZ -0.00215 -0.00235 0.00018 0.00544 -0.00369 30 4YZ -0.00249 0.00616 0.00314 -0.00091 -0.00085 31 3 C 1S -0.02008 -0.00275 0.00527 -0.00689 -0.00740 32 2S 0.04316 0.00561 -0.00646 0.01489 0.01965 33 2PX 0.14855 0.08179 -0.00936 -0.05969 -0.04893 34 2PY -0.14498 -0.01266 0.00452 0.03255 -0.15250 35 2PZ 0.15830 0.09164 0.01673 0.01234 0.05294 36 3S 0.08719 0.05792 -0.05285 0.01803 0.00447 37 3PX 0.07047 0.05030 0.00353 -0.03400 -0.04419 38 3PY -0.02432 -0.03924 0.03348 0.01510 -0.04129 39 3PZ 0.06548 0.05800 0.00855 0.00622 0.01196 40 4XX -0.00264 0.00306 -0.00283 -0.00477 -0.00534 41 4YY 0.00406 -0.00436 0.00280 0.00051 0.00628 42 4ZZ -0.00892 -0.00059 0.00123 0.00383 -0.00305 43 4XY 0.00050 0.00326 -0.00058 -0.00068 0.00268 44 4XZ -0.00216 0.00235 -0.00018 0.00544 -0.00369 45 4YZ 0.00249 0.00616 0.00314 0.00091 0.00085 46 4 C 1S 0.00451 0.00231 0.00366 0.00069 -0.00772 47 2S -0.01058 -0.00860 -0.00955 -0.00100 0.02084 48 2PX -0.09791 -0.04583 -0.07956 -0.10650 -0.02512 49 2PY -0.04347 -0.25687 0.07252 -0.00183 0.17246 50 2PZ -0.03754 0.04662 0.03930 0.17922 0.04290 51 3S -0.01544 0.01516 -0.00914 -0.00564 -0.00086 52 3PX 0.00932 -0.01088 -0.03184 -0.06260 -0.02154 53 3PY -0.00300 0.00138 0.01294 0.00265 -0.02263 54 3PZ 0.01849 0.01742 0.03537 0.09219 0.02848 55 4XX 0.00156 0.00586 -0.00126 -0.00171 -0.00899 56 4YY 0.00055 -0.00081 0.00092 0.00049 0.01025 57 4ZZ -0.00039 0.00445 -0.00138 0.00264 -0.00732 58 4XY 0.00833 -0.00159 -0.00335 -0.00540 0.00041 59 4XZ -0.00008 0.00090 -0.00034 0.00299 -0.00416 60 4YZ 0.00645 0.00129 0.00321 0.00496 0.00075 61 5 C 1S 0.01370 -0.00379 -0.00356 -0.00306 -0.00391 62 2S -0.02999 0.00696 0.00639 0.00771 0.01377 63 2PX 0.14416 -0.09381 0.04518 -0.11239 -0.01895 64 2PY 0.12932 -0.01105 0.00794 0.00439 -0.15715 65 2PZ 0.11733 -0.05661 0.05636 0.09551 0.03197 66 3S -0.06543 0.06953 0.00543 0.01212 -0.00981 67 3PX 0.05521 -0.06298 0.02155 -0.05839 0.01140 68 3PY 0.01354 -0.04481 -0.00225 0.00636 -0.03732 69 3PZ 0.04526 -0.03623 0.03088 0.05386 0.03254 70 4XX 0.00679 0.00301 0.00124 0.00413 -0.00380 71 4YY -0.00360 -0.00534 0.00096 0.00065 0.00574 72 4ZZ 0.00285 0.00005 -0.00166 -0.00489 -0.00400 73 4XY 0.00253 -0.00572 0.00340 0.00100 -0.00165 74 4XZ 0.00519 0.00145 -0.00022 -0.00176 -0.00491 75 4YZ 0.00221 -0.00278 0.00499 -0.00216 -0.00214 76 6 C 1S 0.01370 0.00379 0.00356 -0.00306 -0.00391 77 2S -0.03000 -0.00696 -0.00639 0.00772 0.01377 78 2PX 0.14414 0.09382 -0.04522 -0.11235 -0.01894 79 2PY -0.12933 -0.01108 0.00790 -0.00440 0.15715 80 2PZ 0.11731 0.05661 -0.05632 0.09555 0.03198 81 3S -0.06544 -0.06953 -0.00543 0.01213 -0.00981 82 3PX 0.05521 0.06298 -0.02158 -0.05837 0.01140 83 3PY -0.01354 -0.04482 -0.00225 -0.00635 0.03732 84 3PZ 0.04525 0.03623 -0.03086 0.05388 0.03255 85 4XX 0.00679 -0.00301 -0.00123 0.00413 -0.00380 86 4YY -0.00360 0.00534 -0.00096 0.00065 0.00574 87 4ZZ 0.00285 -0.00005 0.00166 -0.00490 -0.00400 88 4XY -0.00253 -0.00572 0.00340 -0.00100 0.00165 89 4XZ 0.00519 -0.00145 0.00022 -0.00176 -0.00491 90 4YZ -0.00221 -0.00278 0.00499 0.00216 0.00214 91 7 H 1S -0.13257 0.06554 0.00851 0.02971 -0.05391 92 2S -0.10975 0.03441 0.00539 0.02060 -0.06106 93 8 H 1S -0.13258 -0.06554 -0.00850 0.02970 -0.05390 94 2S -0.10975 -0.03441 -0.00538 0.02061 -0.06105 95 9 H 1S 0.12356 -0.05757 0.04640 -0.01307 -0.05184 96 2S 0.11015 -0.02655 0.03463 -0.01005 -0.06606 97 10 H 1S 0.12355 0.05757 -0.04638 -0.01303 -0.05183 98 2S 0.11015 0.02656 -0.03461 -0.01002 -0.06606 99 11 O 1S -0.01270 -0.05104 0.01169 -0.00399 0.02694 100 2S 0.02583 0.10843 -0.02445 0.00532 -0.05638 101 2PX -0.02247 0.00457 -0.09521 -0.11803 -0.05883 102 2PY 0.06719 0.32220 -0.05458 0.05372 -0.22685 103 2PZ -0.00217 0.00680 0.06147 0.17439 0.07143 104 3S 0.05513 0.19917 -0.04965 0.02772 -0.09548 105 3PX -0.01611 0.00124 -0.05866 -0.07220 -0.03503 106 3PY 0.03418 0.17923 -0.02719 0.02742 -0.13311 107 3PZ -0.00251 0.00507 0.03731 0.10559 0.04276 108 4XX 0.00019 0.00118 0.00156 0.00024 -0.00165 109 4YY -0.00532 -0.02122 0.00264 -0.00552 0.01291 110 4ZZ -0.00044 0.00164 0.00057 0.00093 -0.00123 111 4XY 0.00316 -0.00078 0.00643 0.00797 0.00445 112 4XZ -0.00030 -0.00109 -0.00092 -0.00166 -0.00106 113 4YZ 0.00138 -0.00006 -0.00414 -0.01233 -0.00517 114 12 O 1S -0.01270 0.05104 -0.01170 -0.00398 0.02694 115 2S 0.02583 -0.10843 0.02447 0.00530 -0.05638 116 2PX -0.02247 -0.00453 0.09517 -0.11808 -0.05882 117 2PY -0.06719 0.32218 -0.05468 -0.05366 0.22687 118 2PZ -0.00216 -0.00682 -0.06142 0.17440 0.07144 119 3S 0.05513 -0.19917 0.04970 0.02769 -0.09548 120 3PX -0.01611 -0.00121 0.05863 -0.07223 -0.03502 121 3PY -0.03417 0.17922 -0.02724 -0.02739 0.13312 122 3PZ -0.00251 -0.00508 -0.03728 0.10559 0.04276 123 4XX 0.00019 -0.00118 -0.00156 0.00024 -0.00165 124 4YY -0.00532 0.02122 -0.00265 -0.00552 0.01291 125 4ZZ -0.00044 -0.00164 -0.00057 0.00093 -0.00124 126 4XY -0.00316 -0.00077 0.00643 -0.00797 -0.00445 127 4XZ -0.00030 0.00109 0.00092 -0.00166 -0.00106 128 4YZ -0.00138 -0.00006 -0.00413 0.01233 0.00517 129 13 C 1S 0.00825 0.00000 0.00000 0.02008 -0.00872 130 2S -0.02019 0.00000 -0.00001 -0.04640 0.01564 131 2PX -0.11680 0.00001 -0.00002 -0.07942 -0.11686 132 2PY 0.00001 0.00509 -0.07120 0.00001 0.00002 133 2PZ 0.01887 0.00000 0.00007 0.20667 -0.04154 134 3S -0.01545 0.00000 -0.00002 -0.07357 0.05359 135 3PX -0.05160 0.00001 -0.00002 -0.06762 -0.04860 136 3PY 0.00000 0.01205 -0.01063 0.00000 0.00001 137 3PZ -0.00463 0.00000 0.00003 0.08118 -0.04055 138 4XX -0.00236 0.00000 0.00000 0.00621 -0.00487 139 4YY 0.00150 0.00000 0.00000 -0.00529 -0.00183 140 4ZZ 0.00025 0.00000 0.00000 0.00396 0.00368 141 4XY 0.00000 0.00164 0.00808 0.00000 0.00000 142 4XZ -0.00532 0.00000 0.00000 -0.00833 -0.00465 143 4YZ 0.00000 0.00075 0.00763 0.00000 0.00000 144 14 H 1S -0.07180 0.00000 0.00001 -0.00811 -0.06918 145 2S -0.05097 0.00000 0.00001 0.04037 -0.06094 146 15 H 1S 0.04578 -0.00001 0.00004 0.12193 0.03553 147 2S 0.04284 0.00000 0.00003 0.10899 0.03567 148 16 C 1S -0.00073 0.00777 0.02817 0.01593 0.00199 149 2S 0.00334 -0.01612 -0.06586 -0.03381 -0.00183 150 2PX -0.03352 0.02924 0.13591 -0.06405 -0.03563 151 2PY 0.01807 0.02764 0.21814 0.06766 -0.08005 152 2PZ 0.04604 0.02791 0.08077 -0.03472 -0.01786 153 3S -0.00951 -0.03791 -0.10650 -0.06614 -0.01884 154 3PX -0.01744 0.01625 0.06132 -0.00923 -0.02125 155 3PY 0.00777 0.00473 0.07983 0.02827 -0.01920 156 3PZ 0.02564 0.00771 0.02466 -0.00193 -0.01152 157 4XX 0.00117 0.00041 -0.00349 0.00322 0.00142 158 4YY 0.00052 0.00184 0.01374 -0.00302 -0.00518 159 4ZZ -0.00241 -0.00052 -0.00162 0.00358 0.00174 160 4XY 0.00177 -0.00080 -0.00193 0.00742 -0.00499 161 4XZ -0.00170 -0.00023 -0.00370 -0.00298 -0.00104 162 4YZ -0.00140 -0.00020 0.00273 0.00366 -0.00548 163 17 H 1S 0.01389 0.01587 0.13252 0.01564 -0.06303 164 2S 0.01401 0.02909 0.12917 0.02984 -0.05793 165 18 C 1S -0.00223 -0.00273 0.00960 -0.00959 0.01084 166 2S 0.00578 0.00440 -0.02803 0.02075 -0.02591 167 2PX -0.05101 -0.04846 -0.17794 0.04654 -0.01785 168 2PY 0.01148 0.01043 0.02250 -0.09095 0.20100 169 2PZ 0.03492 -0.03606 -0.15540 0.06309 -0.02329 170 3S 0.00526 0.01317 -0.00324 0.04657 -0.03006 171 3PX -0.02588 -0.01315 -0.03335 0.01971 -0.00485 172 3PY 0.00372 0.00571 0.01238 -0.02234 0.06555 173 3PZ 0.02157 -0.00296 -0.02965 0.02888 -0.00567 174 4XX -0.00223 -0.00087 -0.00299 -0.00410 0.00549 175 4YY 0.00065 0.00174 0.00995 0.00229 -0.00561 176 4ZZ 0.00226 0.00030 -0.00047 -0.00252 0.00506 177 4XY 0.00133 -0.00343 -0.01058 0.00299 -0.00310 178 4XZ 0.00190 0.00067 -0.00118 -0.00424 0.00524 179 4YZ -0.00131 -0.00269 -0.00969 0.00193 -0.00306 180 19 H 1S 0.01257 0.03987 0.12746 -0.06746 0.08314 181 2S 0.00860 0.03551 0.12827 -0.06588 0.08143 182 20 C 1S -0.00072 -0.00777 -0.02816 0.01595 0.00198 183 2S 0.00333 0.01612 0.06583 -0.03383 -0.00182 184 2PX -0.03351 -0.02924 -0.13593 -0.06399 -0.03567 185 2PY -0.01808 0.02764 0.21810 -0.06774 0.08011 186 2PZ 0.04605 -0.02791 -0.08081 -0.03467 -0.01792 187 3S -0.00952 0.03792 0.10646 -0.06618 -0.01881 188 3PX -0.01744 -0.01625 -0.06132 -0.00920 -0.02126 189 3PY -0.00778 0.00474 0.07981 -0.02831 0.01923 190 3PZ 0.02564 -0.00771 -0.02467 -0.00191 -0.01154 191 4XX 0.00117 -0.00041 0.00349 0.00322 0.00142 192 4YY 0.00052 -0.00184 -0.01374 -0.00302 -0.00519 193 4ZZ -0.00241 0.00052 0.00162 0.00358 0.00174 194 4XY -0.00177 -0.00080 -0.00194 -0.00742 0.00499 195 4XZ -0.00170 0.00023 0.00370 -0.00298 -0.00103 196 4YZ 0.00140 -0.00021 0.00273 -0.00366 0.00548 197 21 H 1S 0.01390 -0.01587 -0.13251 0.01570 -0.06307 198 2S 0.01402 -0.02909 -0.12915 0.02988 -0.05796 199 22 C 1S -0.00223 0.00273 -0.00961 -0.00958 0.01084 200 2S 0.00578 -0.00440 0.02805 0.02074 -0.02590 201 2PX -0.05102 0.04847 0.17799 0.04647 -0.01780 202 2PY -0.01148 0.01043 0.02256 0.09093 -0.20099 203 2PZ 0.03491 0.03605 0.15543 0.06300 -0.02323 204 3S 0.00526 -0.01318 0.00326 0.04658 -0.03006 205 3PX -0.02588 0.01315 0.03337 0.01969 -0.00484 206 3PY -0.00372 0.00571 0.01240 0.02234 -0.06555 207 3PZ 0.02156 0.00296 0.02967 0.02886 -0.00565 208 4XX -0.00223 0.00087 0.00298 -0.00410 0.00550 209 4YY 0.00065 -0.00174 -0.00995 0.00229 -0.00561 210 4ZZ 0.00226 -0.00030 0.00047 -0.00252 0.00506 211 4XY -0.00133 -0.00343 -0.01058 -0.00298 0.00309 212 4XZ 0.00190 -0.00067 0.00117 -0.00424 0.00524 213 4YZ 0.00131 -0.00269 -0.00969 -0.00193 0.00306 214 23 H 1S 0.01258 -0.03987 -0.12751 -0.06739 0.08309 215 2S 0.00861 -0.03552 -0.12832 -0.06581 0.08138 36 37 38 39 40 O O O O O Eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38104 -0.37271 1 1 C 1S -0.00033 -0.00190 -0.00078 0.00108 -0.00619 2 2S -0.00073 0.00273 0.00298 -0.00453 0.01427 3 2PX 0.03017 0.03646 0.20805 0.08520 -0.05429 4 2PY -0.08853 -0.09286 0.04277 -0.01096 0.02812 5 2PZ 0.00811 -0.07702 -0.11709 0.19900 -0.08976 6 3S 0.00371 0.00328 -0.00631 0.01498 0.03036 7 3PX -0.00481 0.02260 0.08775 -0.00264 -0.01131 8 3PY 0.00424 0.02459 -0.00400 0.01335 0.01633 9 3PZ 0.00364 -0.03105 -0.08197 0.07487 -0.03849 10 4XX -0.00377 -0.00568 0.00153 -0.00011 0.00032 11 4YY 0.00496 0.00599 -0.00262 0.00121 0.00019 12 4ZZ -0.00436 -0.00461 0.00165 -0.00046 -0.00043 13 4XY 0.00044 -0.00478 -0.00682 0.00170 0.00084 14 4XZ -0.00270 -0.00437 -0.00102 0.00141 -0.00037 15 4YZ -0.00059 0.00158 0.00866 -0.00769 0.00362 16 2 C 1S -0.00471 -0.00377 -0.00347 -0.01252 0.01470 17 2S 0.01403 0.01247 0.00364 0.02423 -0.02265 18 2PX -0.02734 0.04077 -0.01429 -0.12009 0.07603 19 2PY 0.09187 0.14865 0.00200 -0.00839 0.01159 20 2PZ -0.01498 0.01853 -0.09999 -0.07646 0.06375 21 3S -0.00574 0.00154 0.03819 0.03488 -0.09522 22 3PX -0.01689 0.00704 0.01021 -0.07779 0.02416 23 3PY 0.02959 0.04095 0.03069 0.02277 -0.03366 24 3PZ -0.01886 -0.00913 -0.03194 -0.03944 0.00954 25 4XX -0.00409 -0.00077 0.00279 -0.00274 0.00326 26 4YY 0.00393 0.00503 -0.00166 -0.00192 0.00193 27 4ZZ -0.00070 -0.00672 -0.00108 0.00556 -0.00443 28 4XY -0.00009 -0.00007 0.00218 0.01084 -0.00554 29 4XZ -0.00225 -0.00376 0.00024 0.00274 -0.00136 30 4YZ -0.00094 -0.00132 0.00930 0.00619 -0.00598 31 3 C 1S -0.00470 -0.00377 0.00347 0.01252 -0.01470 32 2S 0.01403 0.01247 -0.00364 -0.02423 0.02266 33 2PX -0.02735 0.04076 0.01433 0.12009 -0.07603 34 2PY -0.09187 -0.14866 0.00189 -0.00839 0.01160 35 2PZ -0.01496 0.01846 0.10000 0.07642 -0.06375 36 3S -0.00576 0.00156 -0.03819 -0.03488 0.09522 37 3PX -0.01691 0.00704 -0.01020 0.07779 -0.02416 38 3PY -0.02958 -0.04096 0.03067 0.02277 -0.03366 39 3PZ -0.01885 -0.00915 0.03194 0.03942 -0.00954 40 4XX -0.00409 -0.00077 -0.00279 0.00274 -0.00326 41 4YY 0.00393 0.00502 0.00166 0.00191 -0.00193 42 4ZZ -0.00070 -0.00672 0.00108 -0.00556 0.00443 43 4XY 0.00009 0.00007 0.00218 0.01084 -0.00554 44 4XZ -0.00225 -0.00376 -0.00024 -0.00274 0.00136 45 4YZ 0.00094 0.00131 0.00930 0.00619 -0.00598 46 4 C 1S -0.00033 -0.00190 0.00077 -0.00107 0.00619 47 2S -0.00074 0.00273 -0.00298 0.00452 -0.01427 48 2PX 0.03013 0.03660 -0.20804 -0.08520 0.05429 49 2PY 0.08854 0.09282 0.04286 -0.01095 0.02812 50 2PZ 0.00816 -0.07712 0.11704 -0.19898 0.08975 51 3S 0.00372 0.00327 0.00631 -0.01499 -0.03035 52 3PX -0.00484 0.02267 -0.08774 0.00264 0.01131 53 3PY -0.00425 -0.02459 -0.00401 0.01335 0.01633 54 3PZ 0.00367 -0.03111 0.08195 -0.07485 0.03848 55 4XX -0.00377 -0.00568 -0.00154 0.00010 -0.00032 56 4YY 0.00496 0.00598 0.00262 -0.00121 -0.00019 57 4ZZ -0.00436 -0.00460 -0.00165 0.00046 0.00043 58 4XY -0.00044 0.00478 -0.00682 0.00170 0.00084 59 4XZ -0.00270 -0.00437 0.00102 -0.00141 0.00037 60 4YZ 0.00059 -0.00159 0.00866 -0.00769 0.00362 61 5 C 1S -0.00412 0.00430 -0.00516 -0.01327 0.00737 62 2S 0.01208 -0.00970 0.00957 0.02126 -0.01427 63 2PX 0.00174 0.05217 0.04314 0.12773 -0.04885 64 2PY -0.08357 -0.07068 0.00618 0.00851 -0.00378 65 2PZ -0.02455 -0.00119 0.09496 0.06779 -0.02436 66 3S 0.00461 -0.02646 0.00818 0.10255 -0.03981 67 3PX 0.01426 0.03550 0.01563 0.05065 -0.02695 68 3PY -0.01751 -0.02162 -0.00941 -0.06120 0.02497 69 3PZ -0.00822 0.00744 0.05747 0.02084 -0.00936 70 4XX -0.00381 -0.00325 0.00464 0.00074 -0.00085 71 4YY 0.00341 0.00163 0.00009 -0.00227 0.00165 72 4ZZ -0.00128 0.00080 -0.00381 0.00235 -0.00135 73 4XY -0.00171 -0.00036 0.00330 0.01274 -0.00517 74 4XZ -0.00227 -0.00225 -0.00005 0.00381 -0.00217 75 4YZ -0.00041 -0.00066 0.00918 0.00645 -0.00269 76 6 C 1S -0.00412 0.00430 0.00516 0.01327 -0.00737 77 2S 0.01208 -0.00969 -0.00958 -0.02126 0.01427 78 2PX 0.00174 0.05219 -0.04312 -0.12776 0.04886 79 2PY 0.08357 0.07067 0.00625 0.00852 -0.00379 80 2PZ -0.02457 -0.00113 -0.09494 -0.06777 0.02435 81 3S 0.00461 -0.02646 -0.00820 -0.10254 0.03981 82 3PX 0.01426 0.03550 -0.01562 -0.05067 0.02695 83 3PY 0.01751 0.02162 -0.00939 -0.06120 0.02497 84 3PZ -0.00824 0.00748 -0.05745 -0.02083 0.00936 85 4XX -0.00381 -0.00325 -0.00464 -0.00073 0.00085 86 4YY 0.00340 0.00163 -0.00009 0.00227 -0.00165 87 4ZZ -0.00128 0.00080 0.00381 -0.00235 0.00135 88 4XY 0.00171 0.00036 0.00331 0.01274 -0.00517 89 4XZ -0.00227 -0.00225 0.00005 -0.00381 0.00217 90 4YZ 0.00041 0.00065 0.00918 0.00645 -0.00269 91 7 H 1S -0.01356 -0.06535 0.05997 0.09676 -0.07607 92 2S -0.02449 -0.07020 0.06328 0.07596 -0.06867 93 8 H 1S -0.01358 -0.06532 -0.06002 -0.09674 0.07607 94 2S -0.02451 -0.07016 -0.06333 -0.07595 0.06867 95 9 H 1S -0.03386 -0.00985 0.06325 0.10723 -0.04448 96 2S -0.04077 -0.01751 0.05318 0.09860 -0.03892 97 10 H 1S -0.03387 -0.00982 -0.06326 -0.10724 0.04448 98 2S -0.04077 -0.01748 -0.05320 -0.09861 0.03892 99 11 O 1S 0.01432 0.01440 0.00138 -0.00037 0.00101 100 2S -0.02885 -0.03001 -0.00487 0.00248 -0.00066 101 2PX -0.00293 0.03263 -0.21613 -0.05117 0.05206 102 2PY -0.11637 -0.14646 0.01174 -0.00882 -0.01360 103 2PZ 0.02505 -0.05880 0.16059 -0.21689 0.10465 104 3S -0.05861 -0.04987 0.00520 -0.00745 -0.00972 105 3PX -0.00044 0.02005 -0.13498 -0.03052 0.03308 106 3PY -0.06473 -0.08642 0.00502 -0.00478 -0.00724 107 3PZ 0.01586 -0.03622 0.10065 -0.13733 0.06471 108 4XX -0.00024 -0.00157 0.00131 0.00098 -0.00061 109 4YY 0.00683 0.00873 -0.00308 0.00184 0.00119 110 4ZZ -0.00022 -0.00171 0.00049 -0.00146 0.00128 111 4XY -0.00030 -0.00180 0.01497 0.00381 -0.00313 112 4XZ -0.00061 0.00008 -0.00200 0.00117 -0.00021 113 4YZ -0.00169 0.00416 -0.01068 0.01463 -0.00682 114 12 O 1S 0.01432 0.01440 -0.00137 0.00037 -0.00101 115 2S -0.02885 -0.03001 0.00485 -0.00248 0.00066 116 2PX -0.00286 0.03250 0.21613 0.05116 -0.05206 117 2PY 0.11637 0.14645 0.01183 -0.00883 -0.01360 118 2PZ 0.02498 -0.05867 -0.16062 0.21691 -0.10465 119 3S -0.05861 -0.04987 -0.00523 0.00745 0.00972 120 3PX -0.00040 0.01996 0.13499 0.03052 -0.03308 121 3PY 0.06474 0.08642 0.00508 -0.00478 -0.00724 122 3PZ 0.01582 -0.03614 -0.10067 0.13735 -0.06471 123 4XX -0.00024 -0.00157 -0.00131 -0.00098 0.00061 124 4YY 0.00683 0.00873 0.00308 -0.00184 -0.00119 125 4ZZ -0.00022 -0.00171 -0.00049 0.00146 -0.00128 126 4XY 0.00031 0.00179 0.01497 0.00381 -0.00313 127 4XZ -0.00060 0.00008 0.00200 -0.00117 0.00021 128 4YZ 0.00168 -0.00415 -0.01069 0.01463 -0.00682 129 13 C 1S 0.01190 0.01589 0.00000 0.00000 0.00000 130 2S -0.01829 -0.03814 -0.00001 0.00000 -0.00001 131 2PX -0.09810 0.21476 0.00010 0.00001 0.00002 132 2PY -0.00002 -0.00002 0.02922 0.17810 0.32834 133 2PZ -0.09380 0.23177 0.00007 -0.00001 0.00001 134 3S -0.08345 -0.08308 -0.00002 -0.00001 -0.00001 135 3PX -0.03163 0.10661 0.00005 0.00000 0.00001 136 3PY -0.00001 -0.00001 0.00136 0.08324 0.17469 137 3PZ -0.02241 0.11671 0.00003 -0.00001 0.00001 138 4XX -0.00943 0.01601 0.00001 0.00000 0.00000 139 4YY 0.01295 -0.00956 0.00000 0.00000 0.00000 140 4ZZ -0.00534 -0.00040 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 -0.00158 -0.00477 -0.00450 142 4XZ -0.00533 0.00514 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 -0.00397 -0.00514 -0.01171 144 14 H 1S -0.10256 0.16996 0.00007 0.00000 0.00001 145 2S -0.09309 0.14411 0.00007 0.00000 0.00001 146 15 H 1S -0.02218 0.02049 0.00000 -0.00001 0.00000 147 2S -0.01464 0.02544 0.00000 -0.00001 0.00000 148 16 C 1S -0.00922 0.00481 -0.00446 -0.00273 0.00257 149 2S 0.01084 -0.01298 0.01126 0.00870 0.00200 150 2PX 0.13818 -0.08951 -0.04099 0.01883 0.11593 151 2PY 0.08441 0.11479 -0.12574 -0.09488 -0.19334 152 2PZ 0.16832 -0.10289 -0.05824 0.11251 0.16182 153 3S 0.07768 -0.00606 0.00937 0.00151 -0.05801 154 3PX 0.04449 -0.03130 0.01127 0.00328 0.05940 155 3PY 0.00245 0.02231 -0.05116 -0.03035 -0.04330 156 3PZ 0.07269 -0.02621 -0.01871 0.05731 0.07595 157 4XX -0.00753 0.00399 0.00434 0.00022 -0.00009 158 4YY 0.01359 -0.00385 -0.00862 -0.00358 -0.00830 159 4ZZ -0.00509 0.00079 0.00091 0.00144 0.00777 160 4XY 0.00427 0.00478 0.00041 -0.00241 -0.00544 161 4XZ -0.00578 0.00562 0.00080 0.00181 0.00015 162 4YZ 0.00243 0.00949 -0.00228 -0.00514 -0.01007 163 17 H 1S 0.11136 0.03824 -0.08528 -0.04242 -0.09671 164 2S 0.09829 0.03387 -0.05937 -0.04727 -0.09822 165 18 C 1S 0.00198 -0.02063 -0.01116 -0.00864 -0.00893 166 2S -0.00108 0.04962 0.02495 0.01693 0.00752 167 2PX -0.13348 0.12189 0.07231 -0.06110 -0.10740 168 2PY -0.27878 -0.08482 -0.00279 0.00606 -0.00243 169 2PZ -0.03772 0.08819 0.05295 -0.01559 -0.08074 170 3S -0.02254 0.06026 0.04829 0.04393 0.12356 171 3PX -0.06917 0.04367 0.02319 -0.02426 -0.00231 172 3PY -0.10142 -0.01393 -0.00404 -0.01218 -0.05005 173 3PZ -0.02062 0.02914 0.02346 0.00396 -0.00310 174 4XX -0.00744 -0.00380 0.00194 -0.00109 0.00027 175 4YY 0.00765 0.00372 -0.00504 -0.00115 -0.00240 176 4ZZ -0.00143 -0.00665 -0.00025 0.00279 0.00285 177 4XY 0.00315 0.00381 0.00363 -0.00617 -0.01133 178 4XZ -0.00516 -0.00528 0.00148 0.00323 0.00403 179 4YZ 0.00150 0.00457 0.00262 -0.00285 -0.00901 180 19 H 1S -0.04768 -0.09443 -0.03836 0.04826 0.09576 181 2S -0.04906 -0.10185 -0.04081 0.04568 0.11133 182 20 C 1S -0.00922 0.00481 0.00447 0.00273 -0.00257 183 2S 0.01085 -0.01298 -0.01127 -0.00869 -0.00200 184 2PX 0.13817 -0.08953 0.04087 -0.01882 -0.11594 185 2PY -0.08440 -0.11469 -0.12578 -0.09490 -0.19337 186 2PZ 0.16837 -0.10291 0.05814 -0.11248 -0.16180 187 3S 0.07768 -0.00607 -0.00940 -0.00150 0.05801 188 3PX 0.04448 -0.03129 -0.01132 -0.00328 -0.05940 189 3PY -0.00245 -0.02228 -0.05116 -0.03036 -0.04330 190 3PZ 0.07271 -0.02622 0.01868 -0.05729 -0.07594 191 4XX -0.00753 0.00400 -0.00434 -0.00022 0.00009 192 4YY 0.01360 -0.00385 0.00861 0.00358 0.00830 193 4ZZ -0.00509 0.00080 -0.00091 -0.00144 -0.00777 194 4XY -0.00426 -0.00478 0.00041 -0.00241 -0.00544 195 4XZ -0.00578 0.00562 -0.00080 -0.00181 -0.00015 196 4YZ -0.00243 -0.00949 -0.00229 -0.00514 -0.01007 197 21 H 1S 0.11136 0.03818 0.08527 0.04244 0.09673 198 2S 0.09829 0.03383 0.05937 0.04729 0.09824 199 22 C 1S 0.00198 -0.02064 0.01114 0.00864 0.00893 200 2S -0.00108 0.04964 -0.02492 -0.01693 -0.00751 201 2PX -0.13347 0.12193 -0.07221 0.06109 0.10741 202 2PY 0.27879 0.08481 -0.00284 0.00609 -0.00238 203 2PZ -0.03773 0.08820 -0.05287 0.01558 0.08074 204 3S -0.02253 0.06029 -0.04825 -0.04393 -0.12355 205 3PX -0.06917 0.04368 -0.02315 0.02425 0.00230 206 3PY 0.10143 0.01394 -0.00407 -0.01217 -0.05003 207 3PZ -0.02062 0.02915 -0.02343 -0.00396 0.00311 208 4XX -0.00745 -0.00380 -0.00194 0.00109 -0.00027 209 4YY 0.00765 0.00372 0.00504 0.00115 0.00240 210 4ZZ -0.00143 -0.00665 0.00024 -0.00279 -0.00285 211 4XY -0.00314 -0.00381 0.00363 -0.00618 -0.01133 212 4XZ -0.00515 -0.00528 -0.00148 -0.00323 -0.00403 213 4YZ -0.00150 -0.00457 0.00262 -0.00286 -0.00901 214 23 H 1S -0.04767 -0.09444 0.03832 -0.04827 -0.09579 215 2S -0.04905 -0.10186 0.04077 -0.04569 -0.11136 41 42 43 44 45 O O O O O Eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 1 1 C 1S 0.00318 -0.00002 -0.00346 -0.00091 -0.00289 2 2S -0.00752 0.00325 0.00997 0.00302 0.00220 3 2PX -0.00749 0.03055 0.05896 -0.05254 -0.00992 4 2PY -0.02021 0.00385 0.01387 0.00110 0.00053 5 2PZ 0.02302 -0.03495 0.04637 -0.03390 -0.02444 6 3S -0.01500 -0.00568 0.01060 -0.00295 0.02759 7 3PX -0.00594 0.02047 -0.00038 0.04549 0.00109 8 3PY -0.00849 -0.00628 0.00782 -0.00407 0.02404 9 3PZ 0.02293 -0.03990 0.00693 0.03278 -0.00343 10 4XX -0.00705 -0.00597 -0.00681 0.00477 -0.01238 11 4YY 0.00204 -0.00205 0.00225 -0.00189 0.00470 12 4ZZ 0.00528 0.00911 0.00531 -0.00272 0.00541 13 4XY 0.00034 -0.01204 0.02349 -0.02616 0.00188 14 4XZ 0.00199 0.00028 0.00445 -0.00088 0.00304 15 4YZ -0.00295 0.01878 0.00672 -0.01586 -0.01355 16 2 C 1S -0.00376 0.00171 0.02202 -0.01777 0.01663 17 2S 0.01219 -0.00522 -0.03694 0.03352 -0.02867 18 2PX 0.07544 -0.01724 -0.00834 0.05840 0.23338 19 2PY 0.02549 0.00572 0.01568 -0.14462 0.06176 20 2PZ -0.13454 0.01348 -0.16649 0.06626 -0.17924 21 3S 0.00420 -0.00959 -0.19024 0.12740 -0.09249 22 3PX 0.06372 -0.01747 0.01696 0.03848 0.16103 23 3PY 0.00944 0.00717 -0.04333 -0.07395 0.05132 24 3PZ -0.08008 0.02568 -0.11863 0.04706 -0.14852 25 4XX -0.00481 0.00006 -0.00248 0.00125 0.00582 26 4YY 0.00159 -0.00055 0.00324 -0.00460 -0.00031 27 4ZZ 0.00309 0.00049 0.00191 0.00166 -0.00260 28 4XY 0.00345 -0.00173 0.00111 0.00067 0.00823 29 4XZ 0.00257 -0.00017 0.00520 0.00153 -0.00221 30 4YZ -0.00159 0.00186 0.01134 0.00193 -0.00808 31 3 C 1S -0.00376 0.00171 -0.02203 -0.01774 0.01663 32 2S 0.01220 -0.00522 0.03696 0.03348 -0.02866 33 2PX 0.07542 -0.01725 0.00854 0.05841 0.23338 34 2PY -0.02549 -0.00572 0.01583 0.14459 -0.06178 35 2PZ -0.13455 0.01348 0.16649 0.06605 -0.17935 36 3S 0.00420 -0.00959 0.19033 0.12717 -0.09255 37 3PX 0.06370 -0.01748 -0.01683 0.03851 0.16105 38 3PY -0.00944 -0.00717 -0.04326 0.07400 -0.05131 39 3PZ -0.08009 0.02567 0.11862 0.04691 -0.14860 40 4XX -0.00481 0.00006 0.00249 0.00125 0.00582 41 4YY 0.00159 -0.00055 -0.00325 -0.00459 -0.00031 42 4ZZ 0.00309 0.00049 -0.00191 0.00167 -0.00260 43 4XY -0.00345 0.00173 0.00110 -0.00068 -0.00823 44 4XZ 0.00257 -0.00017 -0.00520 0.00154 -0.00221 45 4YZ 0.00159 -0.00186 0.01135 -0.00194 0.00808 46 4 C 1S 0.00318 -0.00002 0.00345 -0.00091 -0.00289 47 2S -0.00753 0.00326 -0.00996 0.00303 0.00221 48 2PX -0.00746 0.03055 -0.05903 -0.05247 -0.00989 49 2PY 0.02021 -0.00385 0.01387 -0.00112 -0.00053 50 2PZ 0.02302 -0.03495 -0.04642 -0.03385 -0.02442 51 3S -0.01499 -0.00567 -0.01058 -0.00294 0.02759 52 3PX -0.00593 0.02047 0.00043 0.04549 0.00109 53 3PY 0.00848 0.00626 0.00782 0.00405 -0.02404 54 3PZ 0.02293 -0.03989 -0.00689 0.03280 -0.00342 55 4XX -0.00705 -0.00597 0.00682 0.00477 -0.01238 56 4YY 0.00204 -0.00205 -0.00225 -0.00189 0.00470 57 4ZZ 0.00528 0.00911 -0.00531 -0.00271 0.00542 58 4XY -0.00034 0.01204 0.02352 0.02613 -0.00189 59 4XZ 0.00199 0.00028 -0.00445 -0.00087 0.00304 60 4YZ 0.00295 -0.01878 0.00675 0.01586 0.01355 61 5 C 1S 0.00149 -0.00126 0.02469 0.01619 0.00579 62 2S -0.00502 0.00186 -0.05216 -0.03277 -0.01321 63 2PX -0.06100 -0.20300 0.08500 0.06553 -0.02642 64 2PY -0.00644 0.01329 -0.03032 -0.14136 -0.01973 65 2PZ 0.08651 0.25864 0.05954 0.06098 0.08579 66 3S -0.00166 0.01717 -0.17536 -0.11412 -0.04008 67 3PX -0.03976 -0.14218 0.04593 0.04284 -0.01923 68 3PY -0.00259 0.00900 0.03226 -0.06437 -0.01427 69 3PZ 0.05519 0.18166 0.02130 0.03877 0.05954 70 4XX 0.00049 0.00141 0.00076 -0.00188 -0.00154 71 4YY 0.00006 -0.00037 0.00238 0.00376 -0.00007 72 4ZZ -0.00068 -0.00042 0.00035 -0.00156 0.00152 73 4XY 0.00226 0.00956 0.00646 -0.00151 0.00165 74 4XZ -0.00137 -0.00023 -0.00053 -0.00206 0.00103 75 4YZ -0.00308 -0.01268 0.00368 -0.00255 -0.00197 76 6 C 1S 0.00149 -0.00126 -0.02466 0.01622 0.00580 77 2S -0.00502 0.00186 0.05211 -0.03283 -0.01324 78 2PX -0.06099 -0.20299 -0.08492 0.06564 -0.02637 79 2PY 0.00644 -0.01329 -0.03012 0.14139 0.01974 80 2PZ 0.08653 0.25864 -0.05942 0.06106 0.08582 81 3S -0.00163 0.01717 0.17520 -0.11433 -0.04014 82 3PX -0.03976 -0.14218 -0.04588 0.04290 -0.01921 83 3PY 0.00260 -0.00900 0.03235 0.06432 0.01427 84 3PZ 0.05520 0.18167 -0.02122 0.03880 0.05955 85 4XX 0.00049 0.00141 -0.00076 -0.00188 -0.00154 86 4YY 0.00006 -0.00037 -0.00237 0.00376 -0.00007 87 4ZZ -0.00068 -0.00041 -0.00035 -0.00156 0.00152 88 4XY -0.00226 -0.00957 0.00646 0.00150 -0.00165 89 4XZ -0.00137 -0.00023 0.00053 -0.00206 0.00103 90 4YZ 0.00308 0.01268 0.00368 0.00255 0.00197 91 7 H 1S 0.03794 -0.00391 0.08173 0.01819 -0.01598 92 2S 0.02332 0.01345 0.10516 -0.01162 -0.00400 93 8 H 1S 0.03794 -0.00391 -0.08171 0.01830 -0.01593 94 2S 0.02332 0.01345 -0.10518 -0.01150 -0.00393 95 9 H 1S -0.00383 0.00039 0.03853 -0.02170 0.00481 96 2S -0.00292 -0.00253 0.07257 0.00567 0.01358 97 10 H 1S -0.00382 0.00040 -0.03856 -0.02166 0.00483 98 2S -0.00291 -0.00253 -0.07256 0.00575 0.01362 99 11 O 1S 0.00079 -0.00005 -0.00015 -0.00007 -0.00089 100 2S -0.00008 0.00234 0.00162 0.00100 0.00097 101 2PX -0.02115 0.13855 0.28131 0.36069 -0.04743 102 2PY -0.01199 -0.03455 -0.02935 -0.01506 -0.00188 103 2PZ 0.05082 -0.22519 0.06676 0.22525 0.13322 104 3S -0.00766 -0.00808 -0.00410 -0.00331 0.01280 105 3PX -0.01301 0.09986 0.20427 0.25743 -0.03766 106 3PY -0.00580 -0.02218 -0.01939 -0.01011 -0.00224 107 3PZ 0.03193 -0.15989 0.04787 0.15892 0.10236 108 4XX -0.00029 -0.00124 -0.00069 -0.00176 -0.00143 109 4YY 0.00058 0.00303 0.00203 0.00121 -0.00077 110 4ZZ 0.00133 -0.00009 -0.00016 0.00134 0.00091 111 4XY 0.00123 -0.00684 -0.00982 -0.01259 0.00255 112 4XZ -0.00018 0.00183 0.00025 0.00027 -0.00081 113 4YZ -0.00270 0.01074 -0.00135 -0.00776 -0.00515 114 12 O 1S 0.00079 -0.00005 0.00015 -0.00007 -0.00089 115 2S -0.00008 0.00233 -0.00162 0.00100 0.00098 116 2PX -0.02118 0.13854 -0.28089 0.36103 -0.04730 117 2PY 0.01198 0.03453 -0.02931 0.01506 0.00191 118 2PZ 0.05082 -0.22519 -0.06639 0.22531 0.13321 119 3S -0.00766 -0.00808 0.00410 -0.00331 0.01280 120 3PX -0.01303 0.09985 -0.20397 0.25769 -0.03756 121 3PY 0.00580 0.02217 -0.01936 0.01011 0.00226 122 3PZ 0.03193 -0.15989 -0.04760 0.15896 0.10236 123 4XX -0.00029 -0.00124 0.00068 -0.00176 -0.00143 124 4YY 0.00058 0.00303 -0.00203 0.00121 -0.00077 125 4ZZ 0.00133 -0.00009 0.00017 0.00134 0.00091 126 4XY -0.00123 0.00684 -0.00980 0.01260 -0.00255 127 4XZ -0.00018 0.00183 -0.00025 0.00027 -0.00081 128 4YZ 0.00270 -0.01074 -0.00133 0.00776 0.00515 129 13 C 1S -0.00274 0.00847 0.00000 0.00334 -0.01662 130 2S 0.00119 -0.01607 0.00001 -0.00670 0.05134 131 2PX 0.16280 -0.08120 -0.00001 -0.00356 -0.01669 132 2PY -0.00002 0.00000 -0.02128 0.00001 0.00000 133 2PZ -0.14228 -0.00201 -0.00001 0.01588 -0.06217 134 3S 0.03594 -0.05124 0.00000 -0.01393 0.01108 135 3PX 0.04669 -0.04565 -0.00001 -0.00055 -0.00422 136 3PY -0.00001 0.00000 -0.02628 0.00002 0.00000 137 3PZ -0.11016 -0.03206 0.00001 -0.00027 0.03604 138 4XX 0.00742 -0.00392 0.00000 0.00066 -0.00434 139 4YY 0.00390 0.00187 0.00000 -0.00092 0.00504 140 4ZZ -0.01369 0.00183 0.00000 0.00141 -0.00073 141 4XY 0.00000 0.00000 0.01059 -0.00001 0.00000 142 4XZ 0.01986 -0.00526 0.00000 -0.00144 0.00370 143 4YZ 0.00000 0.00000 -0.00694 0.00000 0.00000 144 14 H 1S 0.10082 -0.04448 -0.00001 -0.00416 -0.00708 145 2S 0.14070 0.01804 -0.00001 -0.00165 -0.02449 146 15 H 1S -0.16756 0.03076 0.00000 0.01163 -0.02251 147 2S -0.16393 0.04603 -0.00001 0.02098 -0.08075 148 16 C 1S -0.00224 -0.00310 -0.01208 0.00012 -0.01468 149 2S 0.01422 0.00728 0.02579 -0.00121 0.03277 150 2PX -0.10493 0.02256 0.16668 0.00646 0.01490 151 2PY -0.02168 0.00794 -0.03034 0.00406 -0.01720 152 2PZ 0.10356 0.00533 -0.14449 -0.01369 0.01562 153 3S -0.04557 0.01529 0.05106 0.00910 0.07306 154 3PX -0.05189 -0.00340 0.14302 0.00752 0.01326 155 3PY 0.02448 0.01534 0.01446 0.01608 -0.04168 156 3PZ 0.06368 0.00979 -0.08553 0.00239 0.00975 157 4XX 0.00929 -0.00292 -0.00178 0.00191 -0.01477 158 4YY -0.00009 0.00170 -0.00177 -0.00109 0.00687 159 4ZZ -0.01133 0.00192 0.00317 -0.00013 0.00263 160 4XY -0.00003 0.00053 -0.00161 0.00035 -0.00042 161 4XZ 0.00332 -0.00154 -0.00061 -0.00140 0.00968 162 4YZ -0.00397 0.00065 0.00034 -0.00028 0.00033 163 17 H 1S -0.00733 0.01187 -0.01802 -0.00418 0.02233 164 2S -0.01584 -0.01430 -0.06852 -0.03516 0.04383 165 18 C 1S -0.00620 0.00380 0.00256 -0.00144 0.00152 166 2S 0.01258 -0.00785 -0.00829 0.00215 0.00387 167 2PX -0.13634 0.01021 0.05251 -0.01127 0.16239 168 2PY 0.05207 -0.01510 -0.00851 -0.00319 -0.01330 169 2PZ 0.20492 -0.04186 -0.09457 0.01623 -0.19262 170 3S 0.03472 -0.01756 0.04075 0.01395 -0.03321 171 3PX -0.07969 0.01088 0.06274 -0.00535 0.11111 172 3PY 0.02174 -0.01153 -0.01859 0.00097 -0.00665 173 3PZ 0.13245 -0.03006 -0.04921 0.01320 -0.14642 174 4XX -0.00499 0.00089 0.00715 0.00023 0.00035 175 4YY -0.00055 0.00010 -0.00064 0.00006 0.00137 176 4ZZ 0.00521 -0.00007 -0.00524 -0.00072 0.00062 177 4XY 0.00458 -0.00084 0.00270 0.00108 -0.00738 178 4XZ 0.00450 -0.00063 -0.00082 0.00001 0.00263 179 4YZ -0.00671 0.00098 -0.00649 -0.00074 0.00699 180 19 H 1S 0.00656 0.00182 0.01348 -0.00266 0.00873 181 2S 0.01247 0.00354 0.02181 -0.00434 0.00907 182 20 C 1S -0.00224 -0.00310 0.01207 0.00010 -0.01469 183 2S 0.01422 0.00728 -0.02579 -0.00118 0.03279 184 2PX -0.10496 0.02256 -0.16666 0.00669 0.01502 185 2PY 0.02172 -0.00794 -0.03030 -0.00402 0.01723 186 2PZ 0.10357 0.00534 0.14448 -0.01388 0.01553 187 3S -0.04557 0.01528 -0.05102 0.00917 0.07309 188 3PX -0.05191 -0.00341 -0.14299 0.00771 0.01337 189 3PY -0.02445 -0.01533 0.01448 -0.01609 0.04167 190 3PZ 0.06368 0.00979 0.08552 0.00227 0.00969 191 4XX 0.00929 -0.00292 0.00177 0.00191 -0.01477 192 4YY -0.00009 0.00170 0.00177 -0.00109 0.00686 193 4ZZ -0.01133 0.00192 -0.00317 -0.00013 0.00264 194 4XY 0.00003 -0.00053 -0.00161 -0.00035 0.00042 195 4XZ 0.00332 -0.00154 0.00062 -0.00140 0.00968 196 4YZ 0.00397 -0.00065 0.00034 0.00028 -0.00033 197 21 H 1S -0.00735 0.01187 0.01803 -0.00420 0.02232 198 2S -0.01586 -0.01429 0.06849 -0.03524 0.04378 199 22 C 1S -0.00620 0.00380 -0.00256 -0.00143 0.00152 200 2S 0.01259 -0.00785 0.00830 0.00214 0.00387 201 2PX -0.13633 0.01021 -0.05241 -0.01120 0.16242 202 2PY -0.05205 0.01509 -0.00850 0.00321 0.01328 203 2PZ 0.20495 -0.04186 0.09448 0.01610 -0.19269 204 3S 0.03474 -0.01757 -0.04075 0.01399 -0.03317 205 3PX -0.07969 0.01087 -0.06268 -0.00527 0.11115 206 3PY -0.02172 0.01152 -0.01858 -0.00095 0.00665 207 3PZ 0.13246 -0.03006 0.04915 0.01313 -0.14646 208 4XX -0.00499 0.00089 -0.00715 0.00023 0.00036 209 4YY -0.00055 0.00010 0.00064 0.00006 0.00136 210 4ZZ 0.00521 -0.00007 0.00524 -0.00073 0.00061 211 4XY -0.00458 0.00084 0.00270 -0.00108 0.00738 212 4XZ 0.00450 -0.00063 0.00082 0.00001 0.00263 213 4YZ 0.00671 -0.00098 -0.00649 0.00075 -0.00698 214 23 H 1S 0.00655 0.00182 -0.01348 -0.00264 0.00874 215 2S 0.01245 0.00354 -0.02180 -0.00431 0.00909 46 47 48 49 50 O V V V V Eigenvalues -- -0.24350 -0.09990 -0.03683 -0.01298 0.03531 1 1 C 1S -0.00396 -0.00331 -0.00756 -0.00921 0.00142 2 2S 0.01351 0.00856 0.02408 0.02332 -0.01039 3 2PX -0.08415 0.11935 -0.10294 -0.03181 -0.19130 4 2PY 0.00943 0.03388 0.00508 0.02338 -0.04194 5 2PZ -0.06255 -0.19229 0.08892 -0.03247 0.31041 6 3S -0.00738 0.03156 0.03798 0.04164 0.02999 7 3PX -0.01024 0.09621 -0.09619 0.00148 -0.25216 8 3PY -0.00457 0.02046 0.04891 -0.04228 -0.07917 9 3PZ -0.00543 -0.13230 0.08527 -0.01964 0.33905 10 4XX -0.00053 0.00322 0.00448 -0.02231 -0.00185 11 4YY 0.00045 0.00456 -0.00091 0.00260 -0.00034 12 4ZZ 0.00030 -0.00673 -0.00325 0.01807 0.00289 13 4XY -0.01701 0.01336 -0.00625 -0.00339 -0.00773 14 4XZ 0.00266 0.00034 -0.00033 0.00445 -0.00304 15 4YZ -0.01994 -0.02037 0.00700 -0.00210 0.00864 16 2 C 1S -0.02793 0.01035 -0.01065 0.02832 0.01536 17 2S 0.05709 -0.01704 0.03660 -0.05547 -0.02298 18 2PX 0.14244 0.09312 -0.06774 0.20340 0.14223 19 2PY -0.04084 0.02113 -0.01029 0.03902 0.05004 20 2PZ -0.02143 -0.06582 0.08548 -0.16824 -0.11652 21 3S 0.20120 -0.06004 -0.02757 -0.12544 -0.17786 22 3PX 0.09681 0.07877 -0.11620 0.28377 0.19105 23 3PY 0.03319 -0.00034 0.01369 0.11861 0.09246 24 3PZ -0.03701 -0.08738 0.10112 -0.16481 -0.11831 25 4XX -0.00308 0.01076 -0.00866 0.00665 -0.01327 26 4YY -0.00159 -0.00087 0.00268 0.00207 0.00072 27 4ZZ -0.00344 -0.00574 0.00209 -0.00099 0.01818 28 4XY -0.00889 -0.00457 -0.00618 -0.01023 0.01367 29 4XZ 0.00529 -0.00589 0.01586 -0.00012 0.00148 30 4YZ 0.00167 0.00369 0.00424 0.00828 -0.01497 31 3 C 1S 0.02794 -0.01035 -0.01065 -0.02832 0.01536 32 2S -0.05709 0.01703 0.03659 0.05546 -0.02296 33 2PX -0.14240 -0.09311 -0.06775 -0.20338 0.14222 34 2PY -0.04082 0.02112 0.01030 0.03901 -0.05005 35 2PZ 0.02143 0.06582 0.08550 0.16824 -0.11654 36 3S -0.20121 0.06004 -0.02754 0.12542 -0.17788 37 3PX -0.09677 -0.07877 -0.11621 -0.28374 0.19101 38 3PY 0.03320 -0.00034 -0.01369 0.11864 -0.09245 39 3PZ 0.03700 0.08737 0.10114 0.16481 -0.11838 40 4XX 0.00308 -0.01076 -0.00866 -0.00665 -0.01327 41 4YY 0.00159 0.00087 0.00268 -0.00207 0.00072 42 4ZZ 0.00344 0.00574 0.00209 0.00099 0.01818 43 4XY -0.00889 -0.00457 0.00618 -0.01023 -0.01366 44 4XZ -0.00529 0.00589 0.01586 0.00012 0.00148 45 4YZ 0.00167 0.00369 -0.00424 0.00828 0.01496 46 4 C 1S 0.00396 0.00331 -0.00756 0.00921 0.00142 47 2S -0.01350 -0.00856 0.02408 -0.02331 -0.01039 48 2PX 0.08414 -0.11936 -0.10294 0.03182 -0.19131 49 2PY 0.00942 0.03389 -0.00507 0.02338 0.04196 50 2PZ 0.06255 0.19229 0.08891 0.03248 0.31040 51 3S 0.00739 -0.03155 0.03796 -0.04166 0.03001 52 3PX 0.01024 -0.09621 -0.09620 -0.00148 -0.25219 53 3PY -0.00458 0.02046 -0.04888 -0.04229 0.07917 54 3PZ 0.00543 0.13230 0.08526 0.01966 0.33903 55 4XX 0.00053 -0.00322 0.00449 0.02231 -0.00185 56 4YY -0.00045 -0.00456 -0.00091 -0.00260 -0.00034 57 4ZZ -0.00030 0.00673 -0.00326 -0.01807 0.00289 58 4XY -0.01700 0.01336 0.00625 -0.00339 0.00773 59 4XZ -0.00266 -0.00034 -0.00033 -0.00445 -0.00304 60 4YZ -0.01994 -0.02037 -0.00700 -0.00210 -0.00864 61 5 C 1S -0.02582 -0.00161 0.00341 -0.00476 -0.00123 62 2S 0.05206 -0.00068 -0.00781 0.01564 0.00458 63 2PX -0.08507 -0.14137 0.05272 0.13646 0.08411 64 2PY 0.03268 0.00614 -0.00726 0.01406 -0.01185 65 2PZ -0.05944 0.17837 -0.05795 -0.20978 -0.08534 66 3S 0.19540 0.02018 -0.01504 -0.01571 0.03487 67 3PX -0.04091 -0.15902 0.05834 0.22548 0.10743 68 3PY -0.03914 0.01921 0.00543 0.04871 0.00709 69 3PZ -0.02353 0.19069 -0.04497 -0.27384 -0.10899 70 4XX -0.00102 0.00574 0.00727 -0.00114 0.01503 71 4YY -0.00224 0.00068 -0.00043 0.00138 0.00200 72 4ZZ -0.00139 -0.00800 -0.00607 -0.00015 -0.01653 73 4XY -0.00621 -0.00988 -0.00372 0.00739 -0.01199 74 4XZ -0.00050 -0.00313 -0.00249 -0.00107 -0.00560 75 4YZ -0.00458 0.01089 0.00440 -0.01284 0.01101 76 6 C 1S 0.02583 0.00161 0.00341 0.00476 -0.00123 77 2S -0.05206 0.00068 -0.00781 -0.01564 0.00459 78 2PX 0.08508 0.14137 0.05271 -0.13645 0.08411 79 2PY 0.03268 0.00614 0.00726 0.01406 0.01185 80 2PZ 0.05945 -0.17837 -0.05794 0.20978 -0.08535 81 3S -0.19542 -0.02018 -0.01507 0.01569 0.03489 82 3PX 0.04091 0.15903 0.05834 -0.22546 0.10745 83 3PY -0.03914 0.01921 -0.00543 0.04872 -0.00706 84 3PZ 0.02353 -0.19070 -0.04494 0.27385 -0.10900 85 4XX 0.00102 -0.00574 0.00727 0.00114 0.01503 86 4YY 0.00224 -0.00068 -0.00043 -0.00137 0.00200 87 4ZZ 0.00139 0.00800 -0.00607 0.00015 -0.01653 88 4XY -0.00621 -0.00988 0.00372 0.00739 0.01199 89 4XZ 0.00050 0.00313 -0.00249 0.00107 -0.00560 90 4YZ -0.00458 0.01089 -0.00440 -0.01284 -0.01101 91 7 H 1S 0.00221 -0.01966 0.03003 0.01441 0.01397 92 2S -0.04365 -0.03535 0.10958 0.14037 0.13972 93 8 H 1S -0.00221 0.01966 0.03003 -0.01439 0.01396 94 2S 0.04366 0.03534 0.10958 -0.14037 0.13967 95 9 H 1S -0.04005 -0.00754 -0.00061 -0.00818 -0.00903 96 2S -0.08146 -0.01742 -0.00061 -0.05049 -0.05795 97 10 H 1S 0.04005 0.00753 -0.00061 0.00818 -0.00903 98 2S 0.08146 0.01741 -0.00062 0.05049 -0.05795 99 11 O 1S -0.00021 -0.00108 -0.00186 -0.00105 0.00085 100 2S 0.00018 0.00366 -0.00124 -0.00449 0.00441 101 2PX -0.18331 0.15891 0.06165 -0.02290 0.12818 102 2PY -0.00334 -0.03593 -0.00875 0.00359 -0.02874 103 2PZ -0.23344 -0.22947 -0.07212 -0.01493 -0.20055 104 3S 0.00171 0.00632 0.04389 0.04253 -0.03714 105 3PX -0.13563 0.14007 0.06907 -0.01675 0.14832 106 3PY -0.00161 -0.03288 -0.02380 -0.00995 -0.01859 107 3PZ -0.17188 -0.20254 -0.07463 -0.01509 -0.22487 108 4XX 0.00129 -0.00121 -0.00219 0.00142 0.00232 109 4YY 0.00008 0.00168 -0.00076 -0.00138 -0.00005 110 4ZZ -0.00177 0.00065 -0.00216 -0.00578 0.00284 111 4XY 0.00501 -0.00203 0.00049 -0.00087 0.00163 112 4XZ -0.00004 0.00106 0.00044 -0.00078 -0.00083 113 4YZ 0.00772 0.00269 -0.00023 -0.00084 -0.00394 114 12 O 1S 0.00021 0.00108 -0.00186 0.00105 0.00085 115 2S -0.00018 -0.00366 -0.00124 0.00449 0.00442 116 2PX 0.18333 -0.15890 0.06165 0.02290 0.12818 117 2PY -0.00335 -0.03591 0.00875 0.00359 0.02873 118 2PZ 0.23347 0.22948 -0.07212 0.01492 -0.20056 119 3S -0.00170 -0.00631 0.04390 -0.04252 -0.03716 120 3PX 0.13565 -0.14007 0.06907 0.01675 0.14832 121 3PY -0.00162 -0.03286 0.02380 -0.00994 0.01858 122 3PZ 0.17190 0.20254 -0.07464 0.01507 -0.22488 123 4XX -0.00129 0.00121 -0.00219 -0.00142 0.00232 124 4YY -0.00008 -0.00168 -0.00076 0.00138 -0.00005 125 4ZZ 0.00177 -0.00065 -0.00216 0.00578 0.00284 126 4XY 0.00501 -0.00203 -0.00049 -0.00087 -0.00163 127 4XZ 0.00004 -0.00106 0.00044 0.00078 -0.00083 128 4YZ 0.00772 0.00269 0.00023 -0.00084 0.00394 129 13 C 1S 0.00000 0.00000 -0.00486 0.00000 0.00298 130 2S 0.00001 0.00000 0.00512 0.00000 -0.01611 131 2PX 0.00000 0.00000 -0.01058 0.00000 -0.01727 132 2PY 0.01336 -0.04312 -0.00001 -0.07449 0.00001 133 2PZ 0.00000 0.00000 -0.03263 0.00000 -0.00499 134 3S 0.00000 0.00001 0.06171 0.00003 0.01445 135 3PX 0.00000 -0.00001 -0.04225 0.00000 -0.01304 136 3PY 0.01311 0.00604 0.00000 -0.15165 0.00001 137 3PZ 0.00001 -0.00001 -0.05141 0.00000 -0.08089 138 4XX 0.00000 0.00000 0.00983 0.00000 -0.00389 139 4YY 0.00000 0.00000 0.01013 0.00000 -0.00274 140 4ZZ 0.00000 0.00000 -0.02193 0.00000 0.00519 141 4XY 0.00986 -0.00171 0.00000 -0.00044 0.00000 142 4XZ 0.00000 0.00000 0.01532 0.00000 -0.00431 143 4YZ -0.00798 0.00336 0.00000 -0.00110 0.00000 144 14 H 1S 0.00000 0.00000 0.05440 0.00000 -0.03615 145 2S 0.00000 0.00000 0.15790 -0.00002 -0.02056 146 15 H 1S 0.00000 0.00000 -0.11574 0.00001 0.04513 147 2S 0.00000 0.00000 -0.28997 0.00001 0.15000 148 16 C 1S -0.01316 0.01390 0.02129 0.00321 -0.00741 149 2S 0.02754 -0.03287 -0.02873 -0.02803 0.01993 150 2PX 0.17759 -0.07996 -0.24447 -0.00140 0.08070 151 2PY -0.04979 0.02594 0.01176 -0.00175 -0.01231 152 2PZ -0.13866 0.05534 0.25754 0.03075 -0.09101 153 3S 0.03356 -0.06081 -0.19700 0.12222 0.01348 154 3PX 0.14713 -0.06516 -0.26257 -0.01338 0.16679 155 3PY -0.01001 0.03702 0.06401 -0.04296 0.07447 156 3PZ -0.11113 0.06366 0.33402 0.03219 -0.07932 157 4XX -0.00419 0.00840 0.00066 0.01519 0.00128 158 4YY -0.00250 -0.00105 -0.00011 -0.00329 -0.00039 159 4ZZ 0.00539 -0.00410 0.00748 -0.00894 -0.00448 160 4XY -0.00152 0.00040 -0.00062 0.00034 0.00522 161 4XZ 0.00040 -0.00508 -0.00092 -0.01200 0.00565 162 4YZ -0.00042 0.00090 0.00201 -0.00058 -0.00267 163 17 H 1S -0.02463 -0.00211 0.00856 -0.01995 -0.00747 164 2S -0.03605 -0.02914 0.00570 -0.03267 -0.10086 165 18 C 1S 0.00353 -0.00160 -0.00189 -0.00013 -0.00465 166 2S -0.01342 0.00253 -0.00192 -0.00037 0.01965 167 2PX 0.06428 -0.06816 0.11785 -0.18002 0.00702 168 2PY -0.01348 0.00616 -0.00593 -0.00523 0.00857 169 2PZ -0.11091 0.08718 -0.11500 0.17847 0.02661 170 3S 0.04399 0.00882 0.05273 -0.04840 0.05849 171 3PX 0.07778 -0.06803 0.17780 -0.26317 0.00543 172 3PY -0.03725 0.02285 -0.00396 0.03312 0.00498 173 3PZ -0.06106 0.09091 -0.14428 0.20467 0.07213 174 4XX 0.00714 -0.00348 -0.01530 -0.00068 0.00445 175 4YY -0.00096 0.00000 -0.00014 -0.00197 0.00185 176 4ZZ -0.00538 0.00258 0.01463 0.00121 -0.00340 177 4XY 0.00310 -0.00330 -0.00816 -0.00925 0.00139 178 4XZ -0.00129 -0.00021 0.00265 -0.00140 0.00185 179 4YZ -0.00770 0.00541 0.01048 0.00919 -0.00419 180 19 H 1S 0.01306 -0.00824 -0.00312 -0.00453 0.00327 181 2S 0.03171 -0.01569 0.00731 -0.02969 0.02083 182 20 C 1S 0.01316 -0.01390 0.02130 -0.00321 -0.00741 183 2S -0.02755 0.03288 -0.02873 0.02804 0.01994 184 2PX -0.17759 0.07996 -0.24446 0.00142 0.08071 185 2PY -0.04975 0.02593 -0.01171 -0.00174 0.01228 186 2PZ 0.13866 -0.05534 0.25753 -0.03078 -0.09102 187 3S -0.03356 0.06082 -0.19700 -0.12221 0.01353 188 3PX -0.14714 0.06518 -0.26256 0.01340 0.16679 189 3PY -0.00997 0.03699 -0.06393 -0.04296 -0.07451 190 3PZ 0.11113 -0.06366 0.33401 -0.03223 -0.07933 191 4XX 0.00419 -0.00840 0.00066 -0.01519 0.00128 192 4YY 0.00250 0.00105 -0.00011 0.00329 -0.00039 193 4ZZ -0.00539 0.00410 0.00748 0.00894 -0.00448 194 4XY -0.00152 0.00040 0.00062 0.00034 -0.00522 195 4XZ -0.00040 0.00508 -0.00092 0.01201 0.00565 196 4YZ -0.00042 0.00090 -0.00201 -0.00057 0.00267 197 21 H 1S 0.02463 0.00210 0.00857 0.01995 -0.00748 198 2S 0.03606 0.02911 0.00572 0.03265 -0.10090 199 22 C 1S -0.00353 0.00160 -0.00189 0.00012 -0.00465 200 2S 0.01343 -0.00253 -0.00191 0.00037 0.01964 201 2PX -0.06424 0.06816 0.11786 0.18000 0.00699 202 2PY -0.01347 0.00615 0.00592 -0.00525 -0.00857 203 2PZ 0.11088 -0.08719 -0.11501 -0.17847 0.02663 204 3S -0.04400 -0.00881 0.05273 0.04841 0.05848 205 3PX -0.07776 0.06804 0.17779 0.26315 0.00540 206 3PY -0.03724 0.02284 0.00393 0.03308 -0.00498 207 3PZ 0.06104 -0.09091 -0.14431 -0.20468 0.07216 208 4XX -0.00714 0.00348 -0.01530 0.00068 0.00445 209 4YY 0.00096 0.00000 -0.00014 0.00197 0.00186 210 4ZZ 0.00538 -0.00258 0.01463 -0.00121 -0.00340 211 4XY 0.00310 -0.00330 0.00816 -0.00925 -0.00139 212 4XZ 0.00129 0.00021 0.00265 0.00140 0.00185 213 4YZ -0.00770 0.00541 -0.01048 0.00919 0.00419 214 23 H 1S -0.01305 0.00824 -0.00311 0.00452 0.00327 215 2S -0.03170 0.01569 0.00730 0.02968 0.02082 51 52 53 54 55 V V V V V Eigenvalues -- 0.06750 0.09522 0.10486 0.12824 0.13237 1 1 C 1S 0.00607 0.00524 0.01159 0.00399 0.00248 2 2S -0.02999 -0.02947 -0.02826 -0.00115 0.02051 3 2PX 0.11007 0.02103 0.00264 0.09529 -0.00758 4 2PY -0.00245 0.00400 0.02340 0.00839 0.00920 5 2PZ -0.11419 -0.02686 -0.00162 0.01425 0.03300 6 3S 0.02899 0.07253 -0.04923 -0.09459 -0.13919 7 3PX 0.05688 0.05440 0.03405 -0.00273 -0.02210 8 3PY -0.05223 -0.13326 0.06590 0.04696 0.00392 9 3PZ -0.11272 -0.01210 0.01589 -0.09880 0.01685 10 4XX -0.01204 -0.00579 -0.01263 0.00094 0.00116 11 4YY 0.00037 0.01309 0.02537 0.00063 0.00266 12 4ZZ 0.01039 -0.00473 -0.00992 -0.00169 -0.00222 13 4XY 0.00171 -0.00297 -0.00040 -0.00898 0.00106 14 4XZ 0.00238 -0.00726 -0.00489 0.00046 0.00516 15 4YZ -0.00365 0.00228 0.00412 -0.00441 -0.00046 16 2 C 1S 0.00168 0.02556 0.03434 0.02976 -0.00387 17 2S -0.00768 -0.04301 -0.07356 -0.03511 0.03336 18 2PX 0.06342 0.02107 0.02900 0.10621 0.00179 19 2PY 0.01929 0.04269 0.04527 0.06813 0.01959 20 2PZ -0.10756 0.06316 0.06852 0.17200 0.02655 21 3S 0.06883 -0.35169 -0.44039 -0.67108 -0.04393 22 3PX 0.12873 0.13322 0.08310 0.22649 0.04931 23 3PY 0.03861 0.14919 0.17368 0.26793 0.01219 24 3PZ -0.24973 0.19101 0.18884 0.38526 0.06681 25 4XX 0.00525 0.00353 0.00422 0.00085 0.00178 26 4YY -0.00202 -0.00159 -0.00624 -0.00019 0.00657 27 4ZZ 0.00082 0.00444 0.00569 0.00486 -0.00549 28 4XY -0.00145 0.00259 0.00987 0.01034 0.00240 29 4XZ -0.01114 0.00170 0.00597 -0.00131 0.00276 30 4YZ 0.00628 0.00668 0.00876 0.01425 -0.00280 31 3 C 1S -0.00167 0.02556 0.03433 0.02973 -0.00383 32 2S 0.00767 -0.04303 -0.07354 -0.03505 0.03326 33 2PX -0.06341 0.02107 0.02896 0.10610 0.00191 34 2PY 0.01927 -0.04269 -0.04527 -0.06812 -0.01964 35 2PZ 0.10758 0.06317 0.06855 0.17206 0.02649 36 3S -0.06891 -0.35164 -0.44030 -0.67088 -0.04418 37 3PX -0.12871 0.13331 0.08303 0.22622 0.04984 38 3PY 0.03858 -0.14926 -0.17365 -0.26777 -0.01249 39 3PZ 0.24977 0.19108 0.18880 0.38516 0.06703 40 4XX -0.00525 0.00353 0.00422 0.00086 0.00178 41 4YY 0.00202 -0.00159 -0.00624 -0.00019 0.00658 42 4ZZ -0.00082 0.00444 0.00569 0.00485 -0.00548 43 4XY -0.00145 -0.00259 -0.00988 -0.01034 -0.00240 44 4XZ 0.01114 0.00170 0.00597 -0.00131 0.00277 45 4YZ 0.00627 -0.00668 -0.00876 -0.01425 0.00280 46 4 C 1S -0.00607 0.00524 0.01160 0.00400 0.00247 47 2S 0.03000 -0.02947 -0.02826 -0.00117 0.02054 48 2PX -0.11004 0.02103 0.00269 0.09540 -0.00768 49 2PY -0.00245 -0.00400 -0.02341 -0.00840 -0.00921 50 2PZ 0.11416 -0.02687 -0.00168 0.01411 0.03312 51 3S -0.02896 0.07247 -0.04925 -0.09463 -0.13919 52 3PX -0.05686 0.05444 0.03408 -0.00261 -0.02217 53 3PY -0.05223 0.13334 -0.06597 -0.04723 -0.00340 54 3PZ 0.11269 -0.01211 0.01584 -0.09894 0.01698 55 4XX 0.01204 -0.00579 -0.01263 0.00094 0.00115 56 4YY -0.00037 0.01309 0.02537 0.00063 0.00266 57 4ZZ -0.01040 -0.00473 -0.00992 -0.00169 -0.00222 58 4XY 0.00171 0.00297 0.00041 0.00898 -0.00106 59 4XZ -0.00238 -0.00726 -0.00489 0.00046 0.00515 60 4YZ -0.00365 -0.00228 -0.00412 0.00441 0.00046 61 5 C 1S 0.00382 0.02083 0.04527 -0.02700 -0.00193 62 2S -0.00245 -0.05818 -0.06621 0.04143 0.03838 63 2PX 0.11473 -0.00956 -0.12311 0.12928 -0.04322 64 2PY -0.00414 -0.03196 -0.08881 0.07673 -0.01134 65 2PZ -0.14843 -0.03596 -0.07563 0.12409 0.01413 66 3S -0.07904 -0.25367 -0.76646 0.61583 -0.04181 67 3PX 0.19549 -0.08479 -0.26291 0.26701 -0.04405 68 3PY 0.01122 -0.14271 -0.32238 0.27912 0.00014 69 3PZ -0.22013 -0.06755 -0.18293 0.22567 -0.02278 70 4XX 0.00627 0.00342 0.00866 -0.00173 -0.00021 71 4YY 0.00036 -0.00584 -0.00259 0.00140 0.00611 72 4ZZ -0.00506 0.00166 0.00300 -0.00018 0.00027 73 4XY 0.00534 0.00522 0.01484 -0.00945 0.00052 74 4XZ -0.00125 -0.00067 0.00924 0.00419 0.00702 75 4YZ -0.00704 0.00323 0.00997 -0.01129 0.00020 76 6 C 1S -0.00382 0.02083 0.04527 -0.02699 -0.00195 77 2S 0.00245 -0.05817 -0.06622 0.04139 0.03846 78 2PX -0.11472 -0.00956 -0.12306 0.12937 -0.04329 79 2PY -0.00414 0.03196 0.08883 -0.07673 0.01131 80 2PZ 0.14845 -0.03596 -0.07568 0.12396 0.01423 81 3S 0.07901 -0.25372 -0.76645 0.61587 -0.04199 82 3PX -0.19548 -0.08474 -0.26285 0.26699 -0.04387 83 3PY 0.01124 0.14269 0.32243 -0.27901 -0.00046 84 3PZ 0.22015 -0.06752 -0.18301 0.22534 -0.02240 85 4XX -0.00627 0.00342 0.00867 -0.00172 -0.00022 86 4YY -0.00036 -0.00584 -0.00258 0.00140 0.00610 87 4ZZ 0.00506 0.00166 0.00299 -0.00019 0.00028 88 4XY 0.00535 -0.00522 -0.01484 0.00945 -0.00052 89 4XZ 0.00126 -0.00067 0.00924 0.00419 0.00701 90 4YZ -0.00704 -0.00323 -0.00997 0.01129 -0.00020 91 7 H 1S -0.01140 0.02980 0.05759 0.06098 -0.00163 92 2S -0.17387 0.54402 0.61756 1.02416 0.08547 93 8 H 1S 0.01141 0.02980 0.05758 0.06094 -0.00159 94 2S 0.17396 0.54413 0.61744 1.02376 0.08617 95 9 H 1S 0.00503 0.01911 0.08318 -0.04210 0.01509 96 2S 0.01425 0.33626 1.00162 -0.89591 0.08152 97 10 H 1S -0.00503 0.01911 0.08318 -0.04208 0.01507 98 2S -0.01426 0.33622 1.00165 -0.89568 0.08109 99 11 O 1S -0.00165 0.00457 -0.01166 -0.00357 -0.00304 100 2S -0.00574 0.00066 0.02744 0.00190 -0.00298 101 2PX 0.04348 0.01199 -0.02480 -0.02928 0.01126 102 2PY -0.00734 -0.03404 -0.07199 -0.00355 -0.01035 103 2PZ -0.05817 0.00943 0.01726 0.03269 -0.01116 104 3S 0.06246 -0.12081 0.10008 0.06462 0.06216 105 3PX 0.04620 -0.00517 -0.01688 -0.04025 0.00800 106 3PY -0.02884 0.02772 -0.07844 -0.02412 -0.03280 107 3PZ -0.06607 0.00778 0.01098 0.02565 -0.01221 108 4XX -0.00066 0.00573 -0.00174 -0.00403 -0.00304 109 4YY -0.00224 -0.00433 -0.00370 -0.00025 -0.00251 110 4ZZ -0.00524 0.00436 -0.00082 -0.00164 -0.00469 111 4XY 0.00256 -0.00215 0.00104 -0.00456 0.00022 112 4XZ -0.00035 -0.00089 0.00240 0.00094 0.00109 113 4YZ -0.00270 0.00201 0.00042 -0.00277 -0.00136 114 12 O 1S 0.00165 0.00457 -0.01165 -0.00356 -0.00306 115 2S 0.00574 0.00066 0.02743 0.00190 -0.00297 116 2PX -0.04349 0.01199 -0.02477 -0.02923 0.01119 117 2PY -0.00734 0.03403 0.07199 0.00355 0.01035 118 2PZ 0.05818 0.00943 0.01723 0.03262 -0.01110 119 3S -0.06246 -0.12076 0.10002 0.06442 0.06254 120 3PX -0.04622 -0.00518 -0.01685 -0.04018 0.00793 121 3PY -0.02884 -0.02771 0.07842 0.02407 0.03291 122 3PZ 0.06609 0.00778 0.01095 0.02556 -0.01213 123 4XX 0.00067 0.00573 -0.00174 -0.00403 -0.00306 124 4YY 0.00224 -0.00433 -0.00370 -0.00025 -0.00251 125 4ZZ 0.00524 0.00436 -0.00082 -0.00163 -0.00470 126 4XY 0.00256 0.00214 -0.00104 0.00456 -0.00022 127 4XZ 0.00034 -0.00089 0.00240 0.00094 0.00109 128 4YZ -0.00270 -0.00201 -0.00042 0.00277 0.00135 129 13 C 1S 0.00000 0.03822 -0.02320 -0.02969 -0.10777 130 2S -0.00001 -0.05505 0.01454 0.02038 0.10204 131 2PX 0.00001 -0.04320 0.04237 0.05399 -0.09219 132 2PY 0.07586 0.00001 0.00000 0.00000 0.00002 133 2PZ 0.00001 -0.08956 -0.00634 -0.02434 0.28611 134 3S 0.00000 -0.56210 0.51844 0.64178 2.10494 135 3PX 0.00001 -0.03708 0.03278 0.06306 -0.41621 136 3PY 0.25832 0.00001 0.00000 0.00000 0.00010 137 3PZ 0.00001 -0.17410 -0.15968 -0.20744 0.66855 138 4XX 0.00000 0.00912 -0.00278 -0.00156 -0.00729 139 4YY 0.00000 -0.01246 0.00367 -0.00181 -0.01058 140 4ZZ 0.00000 0.01032 -0.00311 -0.00152 -0.00387 141 4XY -0.01442 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00468 -0.00900 -0.00650 0.00860 143 4YZ 0.01510 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.03406 -0.02544 -0.01851 -0.00279 145 2S -0.00001 0.44379 -0.30009 -0.32127 -0.59353 146 15 H 1S 0.00000 0.02689 0.01460 0.01701 -0.05338 147 2S -0.00001 0.41841 0.02264 0.06501 -1.75171 148 16 C 1S 0.03646 0.03888 -0.01203 0.00603 0.00188 149 2S -0.05723 -0.08129 0.03347 -0.00412 0.02904 150 2PX -0.20317 -0.00681 0.01827 -0.00615 -0.00913 151 2PY 0.03056 -0.10728 0.06730 0.03751 0.02790 152 2PZ 0.12263 -0.04612 0.00083 -0.00609 -0.03945 153 3S -0.44173 -0.48561 0.06816 -0.15394 -0.12764 154 3PX -0.33137 -0.06995 0.01635 -0.05725 -0.00629 155 3PY 0.10240 -0.24067 0.28328 0.23076 0.21665 156 3PZ 0.17265 -0.11734 -0.01260 -0.09581 -0.34171 157 4XX -0.00837 -0.00203 0.00322 0.00362 -0.00322 158 4YY -0.00088 0.01470 -0.00688 -0.00262 0.00610 159 4ZZ 0.01834 -0.00753 0.00228 -0.00042 0.00217 160 4XY -0.00330 0.00765 -0.00636 -0.00548 0.00949 161 4XZ -0.00068 -0.00465 0.00112 -0.00010 0.00287 162 4YZ 0.00182 0.00444 -0.00363 -0.00359 -0.00430 163 17 H 1S 0.00150 0.05640 -0.02690 -0.00972 0.02354 164 2S 0.11209 0.69982 -0.38648 -0.12847 -0.06876 165 18 C 1S 0.00925 0.03759 -0.01825 -0.00735 0.02398 166 2S -0.02599 -0.07609 0.01460 -0.00148 -0.00285 167 2PX 0.19557 0.08066 -0.06236 -0.03159 0.02300 168 2PY 0.00573 -0.09204 0.03611 -0.00168 -0.08135 169 2PZ -0.20152 0.09871 -0.01982 0.01025 0.09581 170 3S -0.04506 -0.60427 0.33550 0.11428 -0.54043 171 3PX 0.38439 0.18896 -0.06963 -0.00723 0.08463 172 3PY -0.02133 -0.21486 0.07991 0.00419 -0.25873 173 3PZ -0.30504 0.20904 -0.07004 -0.01150 0.15833 174 4XX -0.00885 0.00108 -0.00314 -0.00546 0.00441 175 4YY 0.00308 -0.00233 -0.00058 0.00066 0.00599 176 4ZZ 0.00648 0.00118 -0.00150 0.00022 0.00021 177 4XY 0.00958 -0.01126 0.01033 0.00779 0.00115 178 4XZ -0.00097 0.00172 -0.00543 -0.00522 0.00281 179 4YZ -0.00814 -0.01239 0.00430 0.00101 -0.00726 180 19 H 1S -0.00234 0.04649 -0.05029 -0.04375 0.01728 181 2S 0.07392 0.84362 -0.39930 -0.12729 0.58751 182 20 C 1S -0.03647 0.03888 -0.01203 0.00603 0.00187 183 2S 0.05725 -0.08129 0.03348 -0.00411 0.02905 184 2PX 0.20318 -0.00679 0.01828 -0.00611 -0.00920 185 2PY 0.03052 0.10728 -0.06730 -0.03750 -0.02801 186 2PZ -0.12262 -0.04613 0.00082 -0.00613 -0.03936 187 3S 0.44178 -0.48559 0.06817 -0.15398 -0.12717 188 3PX 0.33140 -0.06989 0.01636 -0.05710 -0.00650 189 3PY 0.10233 0.24068 -0.28331 -0.23081 -0.21691 190 3PZ -0.17263 -0.11738 -0.01258 -0.09582 -0.34149 191 4XX 0.00837 -0.00203 0.00322 0.00362 -0.00323 192 4YY 0.00088 0.01470 -0.00688 -0.00262 0.00610 193 4ZZ -0.01834 -0.00753 0.00228 -0.00043 0.00217 194 4XY -0.00330 -0.00765 0.00636 0.00548 -0.00948 195 4XZ 0.00068 -0.00465 0.00112 -0.00009 0.00287 196 4YZ 0.00182 -0.00444 0.00363 0.00359 0.00430 197 21 H 1S -0.00152 0.05640 -0.02690 -0.00971 0.02353 198 2S -0.11215 0.69982 -0.38652 -0.12853 -0.06926 199 22 C 1S -0.00925 0.03758 -0.01826 -0.00737 0.02399 200 2S 0.02599 -0.07609 0.01462 -0.00144 -0.00288 201 2PX -0.19557 0.08069 -0.06237 -0.03161 0.02302 202 2PY 0.00577 0.09204 -0.03611 0.00166 0.08135 203 2PZ 0.20153 0.09868 -0.01981 0.01027 0.09569 204 3S 0.04508 -0.60423 0.33561 0.11461 -0.54048 205 3PX -0.38437 0.18899 -0.06966 -0.00728 0.08464 206 3PY -0.02127 0.21485 -0.07992 -0.00422 0.25879 207 3PZ 0.30506 0.20899 -0.07004 -0.01147 0.15805 208 4XX 0.00886 0.00108 -0.00314 -0.00546 0.00441 209 4YY -0.00309 -0.00233 -0.00058 0.00066 0.00599 210 4ZZ -0.00648 0.00118 -0.00150 0.00022 0.00021 211 4XY 0.00958 0.01126 -0.01033 -0.00779 -0.00115 212 4XZ 0.00097 0.00172 -0.00543 -0.00522 0.00281 213 4YZ -0.00814 0.01239 -0.00430 -0.00101 0.00726 214 23 H 1S 0.00234 0.04650 -0.05029 -0.04376 0.01729 215 2S -0.07390 0.84359 -0.39937 -0.12750 0.58740 56 57 58 59 60 V V V V V Eigenvalues -- 0.13536 0.15171 0.15589 0.15962 0.17005 1 1 C 1S 0.01622 -0.00156 0.00447 -0.00091 0.01035 2 2S -0.03532 0.01485 -0.01239 -0.02792 -0.05964 3 2PX 0.14308 0.05612 0.00577 0.08260 0.01564 4 2PY -0.00296 0.01862 -0.00247 -0.00713 -0.03328 5 2PZ -0.18550 -0.07260 -0.00980 -0.10582 -0.04361 6 3S 0.01721 -0.11813 -0.01833 0.16069 0.06976 7 3PX 0.13564 0.15932 -0.05724 0.16573 0.02590 8 3PY 0.58450 -0.19039 0.08948 -0.21755 -0.29343 9 3PZ -0.20842 -0.09901 -0.06612 -0.04810 -0.06033 10 4XX 0.00468 -0.00164 0.00035 0.00039 -0.00032 11 4YY -0.00074 0.00279 0.00016 0.00175 0.00414 12 4ZZ -0.00036 0.00002 -0.00016 -0.00216 -0.00223 13 4XY 0.00071 -0.00009 0.00079 -0.00196 -0.00151 14 4XZ 0.01240 -0.00282 -0.00054 -0.00394 -0.00946 15 4YZ 0.00063 0.00099 -0.00150 0.00086 -0.00032 16 2 C 1S -0.05871 0.00888 0.00705 -0.00883 0.00904 17 2S 0.12943 -0.02396 -0.00445 0.00957 -0.01324 18 2PX -0.16927 -0.04240 0.01234 -0.07986 0.01100 19 2PY -0.04963 0.00656 -0.00344 -0.01850 0.03764 20 2PZ 0.11201 0.08273 0.01533 0.04824 0.03958 21 3S 0.26519 -0.05092 -0.19355 0.13059 -0.16519 22 3PX -0.63810 0.11500 -0.00113 -0.12299 0.14166 23 3PY -0.35828 0.05180 0.08983 -0.15715 0.12248 24 3PZ -0.18910 0.39078 0.00460 0.05654 0.10525 25 4XX 0.00439 0.00488 0.00185 0.00263 0.00233 26 4YY -0.01054 0.00233 -0.00182 -0.00222 0.00189 27 4ZZ -0.00927 -0.00511 0.00337 -0.00576 -0.00173 28 4XY 0.00404 0.00130 0.00374 0.00308 0.00560 29 4XZ -0.00372 -0.00118 -0.00310 -0.00086 -0.00208 30 4YZ -0.00053 -0.00266 0.00006 -0.00074 -0.00018 31 3 C 1S 0.05873 -0.00887 0.00707 0.00883 0.00903 32 2S -0.12949 0.02395 -0.00448 -0.00957 -0.01319 33 2PX 0.16934 0.04242 0.01241 0.07987 0.01118 34 2PY -0.04967 0.00654 0.00340 -0.01849 -0.03760 35 2PZ -0.11195 -0.08268 0.01526 -0.04825 0.03942 36 3S -0.26563 0.05072 -0.19357 -0.13066 -0.16556 37 3PX 0.63819 -0.11499 -0.00090 0.12294 0.14178 38 3PY -0.35853 0.05175 -0.09006 -0.15716 -0.12224 39 3PZ 0.18926 -0.39070 0.00452 -0.05659 0.10472 40 4XX -0.00439 -0.00488 0.00185 -0.00263 0.00231 41 4YY 0.01053 -0.00233 -0.00182 0.00222 0.00190 42 4ZZ 0.00927 0.00511 0.00338 0.00576 -0.00172 43 4XY 0.00404 0.00130 -0.00373 0.00309 -0.00559 44 4XZ 0.00372 0.00118 -0.00310 0.00086 -0.00209 45 4YZ -0.00054 -0.00267 -0.00007 -0.00074 0.00017 46 4 C 1S -0.01623 0.00155 0.00446 0.00090 0.01037 47 2S 0.03532 -0.01483 -0.01238 0.02796 -0.05971 48 2PX -0.14303 -0.05610 0.00571 -0.08262 0.01545 49 2PY -0.00296 0.01861 0.00247 -0.00715 0.03338 50 2PZ 0.18550 0.07263 -0.00971 0.10587 -0.04347 51 3S -0.01707 0.11818 -0.01829 -0.16070 0.06984 52 3PX -0.13559 -0.15934 -0.05738 -0.16581 0.02562 53 3PY 0.58450 -0.19047 -0.08927 -0.21772 0.29288 54 3PZ 0.20839 0.09901 -0.06602 0.04814 -0.06010 55 4XX -0.00468 0.00163 0.00035 -0.00039 -0.00031 56 4YY 0.00074 -0.00279 0.00016 -0.00175 0.00413 57 4ZZ 0.00036 -0.00002 -0.00016 0.00216 -0.00223 58 4XY 0.00072 -0.00009 -0.00079 -0.00196 0.00151 59 4XZ -0.01240 0.00282 -0.00055 0.00394 -0.00945 60 4YZ 0.00064 0.00099 0.00150 0.00086 0.00033 61 5 C 1S 0.02711 -0.00851 -0.00019 -0.00667 0.00403 62 2S -0.09032 0.02207 -0.02115 0.02663 -0.09161 63 2PX 0.11441 0.05358 0.01820 0.03948 0.05666 64 2PY -0.03287 0.01207 0.01806 0.00465 0.01713 65 2PZ -0.15832 -0.04859 -0.01245 -0.04231 -0.05911 66 3S 0.16816 -0.03377 0.10658 -0.03410 0.15420 67 3PX -0.16089 0.20430 0.03671 0.16245 -0.02062 68 3PY -0.35242 0.13658 0.05954 0.15828 -0.00753 69 3PZ -0.50813 -0.02225 0.02054 -0.05231 -0.04151 70 4XX 0.00861 0.00230 0.00036 0.00715 -0.00304 71 4YY 0.00452 -0.00097 -0.00353 0.00011 -0.01322 72 4ZZ -0.01141 -0.00376 0.00087 -0.00338 0.00053 73 4XY 0.00383 0.00154 0.00088 -0.00045 0.00065 74 4XZ 0.00003 -0.00234 -0.00298 0.00080 -0.01512 75 4YZ -0.00556 -0.00200 0.00072 -0.00155 0.00205 76 6 C 1S -0.02711 0.00851 -0.00020 0.00666 0.00411 77 2S 0.09031 -0.02205 -0.02110 -0.02657 -0.09181 78 2PX -0.11433 -0.05358 0.01816 -0.03951 0.05644 79 2PY -0.03289 0.01208 -0.01809 0.00466 -0.01702 80 2PZ 0.15838 0.04863 -0.01237 0.04235 -0.05909 81 3S -0.16800 0.03371 0.10659 0.03400 0.15363 82 3PX 0.16102 -0.20425 0.03681 -0.16241 -0.02179 83 3PY -0.35251 0.13659 -0.05970 0.15828 0.00833 84 3PZ 0.50823 0.02230 0.02080 0.05234 -0.04198 85 4XX -0.00860 -0.00230 0.00036 -0.00714 -0.00305 86 4YY -0.00452 0.00098 -0.00353 -0.00010 -0.01321 87 4ZZ 0.01141 0.00376 0.00088 0.00338 0.00054 88 4XY 0.00384 0.00154 -0.00088 -0.00045 -0.00065 89 4XZ -0.00002 0.00235 -0.00298 -0.00078 -0.01511 90 4YZ -0.00556 -0.00200 -0.00072 -0.00155 -0.00205 91 7 H 1S -0.05558 -0.00994 0.00434 -0.02212 -0.00228 92 2S -0.77645 0.38663 0.12958 -0.17906 0.25802 93 8 H 1S 0.05561 0.00995 0.00437 0.02212 -0.00228 94 2S 0.77711 -0.38637 0.12977 0.17907 0.25767 95 9 H 1S 0.02249 -0.00653 -0.00526 0.00417 -0.03362 96 2S 0.49933 -0.19369 -0.08828 -0.14103 -0.02238 97 10 H 1S -0.02251 0.00654 -0.00528 -0.00415 -0.03355 98 2S -0.49968 0.19365 -0.08860 0.14104 -0.02052 99 11 O 1S 0.02003 -0.00641 -0.00724 -0.01460 0.01094 100 2S -0.01290 0.00972 0.02668 0.02297 0.00514 101 2PX 0.07993 0.00444 -0.04026 -0.01019 0.00264 102 2PY 0.00300 0.00304 0.00241 -0.00559 -0.00189 103 2PZ -0.08486 -0.03155 0.02421 -0.01385 0.01229 104 3S -0.41758 0.11985 0.06514 0.23749 -0.26924 105 3PX 0.10163 0.03496 -0.01110 0.02665 -0.00309 106 3PY 0.12033 -0.04089 -0.03206 -0.10556 0.09406 107 3PZ -0.12136 -0.04349 0.02376 -0.02810 0.01145 108 4XX 0.01455 -0.00331 -0.00029 -0.00826 0.01260 109 4YY -0.00010 0.00216 0.00751 0.00550 0.00110 110 4ZZ 0.01338 -0.00181 0.00337 -0.00441 0.01165 111 4XY 0.00171 0.00193 0.00102 0.00467 -0.00173 112 4XZ -0.00156 0.00006 0.00201 0.00248 -0.00114 113 4YZ -0.00368 -0.00266 -0.00171 -0.00610 0.00189 114 12 O 1S -0.02003 0.00640 -0.00724 0.01459 0.01095 115 2S 0.01289 -0.00972 0.02667 -0.02297 0.00514 116 2PX -0.07994 -0.00444 -0.04027 0.01018 0.00255 117 2PY 0.00301 0.00305 -0.00241 -0.00559 0.00190 118 2PZ 0.08488 0.03155 0.02425 0.01384 0.01233 119 3S 0.41755 -0.11977 0.06528 -0.23732 -0.26963 120 3PX -0.10164 -0.03497 -0.01113 -0.02665 -0.00320 121 3PY 0.12033 -0.04086 0.03210 -0.10549 -0.09418 122 3PZ 0.12136 0.04349 0.02382 0.02809 0.01153 123 4XX -0.01455 0.00330 -0.00030 0.00826 0.01261 124 4YY 0.00010 -0.00216 0.00751 -0.00550 0.00110 125 4ZZ -0.01338 0.00180 0.00336 0.00441 0.01166 126 4XY 0.00172 0.00193 -0.00102 0.00467 0.00174 127 4XZ 0.00156 -0.00006 0.00201 -0.00248 -0.00114 128 4YZ -0.00368 -0.00266 0.00170 -0.00610 -0.00189 129 13 C 1S 0.00001 -0.00002 0.08661 -0.00002 0.02973 130 2S 0.00000 0.00002 -0.13080 0.00002 -0.05465 131 2PX 0.00007 0.00004 0.00618 0.00011 -0.40720 132 2PY 0.01517 0.01951 -0.00001 -0.08924 -0.00002 133 2PZ -0.00014 0.00002 0.07723 0.00002 0.01161 134 3S -0.00038 0.00036 -1.06086 0.00040 -0.48775 135 3PX 0.00025 0.00013 -0.03698 0.00032 -1.43371 136 3PY 0.09958 -0.06135 0.00000 -0.53004 -0.00020 137 3PZ -0.00037 0.00004 0.05614 0.00005 0.04869 138 4XX 0.00000 0.00000 0.00128 0.00000 0.00669 139 4YY 0.00000 0.00000 0.02099 0.00000 -0.00288 140 4ZZ 0.00000 0.00000 -0.00252 0.00000 -0.00227 141 4XY 0.01212 0.00989 0.00000 -0.00807 0.00000 142 4XZ -0.00001 0.00000 0.00339 0.00000 0.00574 143 4YZ -0.00748 0.01180 0.00000 -0.01190 -0.00001 144 14 H 1S -0.00001 -0.00002 0.02337 -0.00003 0.07510 145 2S -0.00004 -0.00033 0.47251 -0.00061 1.89922 146 15 H 1S 0.00003 0.00000 -0.01541 0.00001 -0.03502 147 2S 0.00070 -0.00006 0.28563 0.00009 -0.91279 148 16 C 1S 0.00738 -0.00067 -0.08299 -0.08103 -0.00912 149 2S 0.00773 -0.02054 0.12239 0.14071 0.02414 150 2PX 0.08089 0.04831 0.03189 0.02079 0.01811 151 2PY -0.07028 0.15073 0.10072 0.14751 -0.01349 152 2PZ -0.09472 0.02286 0.07258 0.07276 -0.03848 153 3S -0.34029 0.47276 1.21568 1.19132 -0.01356 154 3PX 0.28157 0.13397 0.13439 0.11742 0.30882 155 3PY -0.08621 0.18675 0.42888 0.65423 0.04665 156 3PZ -0.16278 0.15402 0.23509 0.23206 -0.15141 157 4XX 0.00554 0.00055 -0.00256 -0.00945 -0.00507 158 4YY -0.00013 -0.00104 -0.01326 0.00582 0.00115 159 4ZZ -0.00959 0.00313 -0.00166 -0.00898 -0.00064 160 4XY 0.00679 0.00070 0.00773 -0.00451 0.01056 161 4XZ 0.01050 0.00948 -0.00342 -0.00311 -0.00840 162 4YZ -0.00389 0.00207 0.00988 -0.00187 -0.01135 163 17 H 1S 0.00433 0.00466 -0.06321 -0.02492 -0.00568 164 2S 0.24721 -0.52793 -1.17299 -1.34045 -0.05631 165 18 C 1S -0.01470 -0.07279 0.03719 0.05210 -0.00495 166 2S 0.02750 0.13641 -0.06405 -0.10539 -0.00572 167 2PX -0.02446 -0.08730 0.06526 0.01453 -0.08730 168 2PY 0.00779 0.09778 -0.08682 -0.02337 0.05722 169 2PZ 0.10815 -0.13047 0.05963 -0.00055 -0.05853 170 3S 0.19989 0.99875 -0.65265 -0.30511 0.36021 171 3PX 0.03748 -0.54058 0.17278 0.23700 -0.16441 172 3PY 0.03569 0.32465 -0.41513 -0.40581 0.16562 173 3PZ 0.28038 -0.59518 0.14187 0.16780 -0.11794 174 4XX 0.00334 -0.00432 0.00155 -0.00045 0.00214 175 4YY -0.00222 -0.00163 -0.00471 0.01329 -0.00470 176 4ZZ -0.00379 -0.00207 0.00578 0.00219 0.00599 177 4XY -0.00163 -0.00167 0.00226 0.00331 0.00721 178 4XZ 0.00175 -0.00275 0.00277 0.00395 0.00486 179 4YZ 0.00281 -0.00451 0.00288 0.00227 -0.00341 180 19 H 1S -0.01596 -0.03643 0.02330 0.04094 -0.00722 181 2S 0.06080 -1.44124 0.82663 0.68844 -0.48958 182 20 C 1S -0.00735 0.00069 -0.08299 0.08104 -0.00907 183 2S -0.00781 0.02051 0.12238 -0.14072 0.02405 184 2PX -0.08091 -0.04830 0.03182 -0.02077 0.01807 185 2PY -0.07025 0.15074 -0.10072 0.14749 0.01348 186 2PZ 0.09473 -0.02287 0.07264 -0.07277 -0.03848 187 3S 0.33990 -0.47303 1.21566 -1.19138 -0.01432 188 3PX -0.28167 -0.13400 0.13410 -0.11744 0.30865 189 3PY -0.08606 0.18676 -0.42887 0.65420 -0.04665 190 3PZ 0.16294 -0.15411 0.23522 -0.23216 -0.15152 191 4XX -0.00553 -0.00055 -0.00257 0.00945 -0.00507 192 4YY 0.00012 0.00104 -0.01326 -0.00582 0.00114 193 4ZZ 0.00959 -0.00313 -0.00165 0.00898 -0.00063 194 4XY 0.00681 0.00071 -0.00773 -0.00450 -0.01055 195 4XZ -0.01050 -0.00948 -0.00342 0.00311 -0.00841 196 4YZ -0.00389 0.00207 -0.00988 -0.00188 0.01135 197 21 H 1S -0.00432 -0.00465 -0.06320 0.02492 -0.00571 198 2S -0.24694 0.52810 -1.17295 1.34048 -0.05588 199 22 C 1S 0.01466 0.07279 0.03721 -0.05209 -0.00496 200 2S -0.02747 -0.13640 -0.06408 0.10538 -0.00571 201 2PX 0.02438 0.08732 0.06530 -0.01450 -0.08735 202 2PY 0.00766 0.09778 0.08683 -0.02333 -0.05724 203 2PZ -0.10824 0.13049 0.05959 0.00060 -0.05852 204 3S -0.19907 -0.99871 -0.65293 0.30489 0.36035 205 3PX -0.03764 0.54065 0.17293 -0.23697 -0.16448 206 3PY 0.03530 0.32461 0.41516 -0.40568 -0.16586 207 3PZ -0.28059 0.59519 0.14176 -0.16767 -0.11798 208 4XX -0.00335 0.00432 0.00155 0.00045 0.00213 209 4YY 0.00221 0.00163 -0.00471 -0.01329 -0.00470 210 4ZZ 0.00379 0.00206 0.00579 -0.00220 0.00599 211 4XY -0.00163 -0.00167 -0.00226 0.00331 -0.00721 212 4XZ -0.00176 0.00274 0.00277 -0.00395 0.00486 213 4YZ 0.00280 -0.00451 -0.00288 0.00227 0.00341 214 23 H 1S 0.01589 0.03642 0.02331 -0.04094 -0.00726 215 2S -0.06177 1.44125 0.82681 -0.68812 -0.48991 61 62 63 64 65 V V V V V Eigenvalues -- 0.17079 0.18744 0.19215 0.21097 0.22012 1 1 C 1S -0.01968 -0.10312 0.00128 -0.00647 -0.05494 2 2S 0.07949 0.14531 0.00143 0.02383 0.10514 3 2PX 0.10608 0.02723 -0.01528 -0.00069 0.00155 4 2PY 0.08913 0.16137 -0.01014 0.03667 0.10189 5 2PZ -0.03210 0.00867 0.11459 -0.08197 0.05718 6 3S -0.12828 1.76599 0.04093 0.00750 0.76947 7 3PX 0.12540 0.05535 -0.10452 0.07720 0.01840 8 3PY -0.32308 0.37169 0.07238 -0.07636 0.60415 9 3PZ -0.12607 0.05607 0.15528 -0.16979 0.12242 10 4XX -0.00892 -0.00643 -0.00055 -0.00050 -0.00525 11 4YY 0.01064 -0.01101 0.00063 0.00577 -0.00800 12 4ZZ -0.00305 -0.00014 0.00286 -0.00418 0.00067 13 4XY -0.00114 0.00157 -0.00139 -0.00131 0.00114 14 4XZ -0.01162 -0.01505 0.00331 -0.00497 -0.00180 15 4YZ 0.00066 -0.00255 -0.00105 0.00319 -0.00066 16 2 C 1S 0.00351 0.05055 -0.04580 0.04990 0.01343 17 2S -0.03512 -0.07478 0.07530 -0.07331 -0.02679 18 2PX -0.10017 -0.11035 0.00435 -0.01022 -0.05752 19 2PY 0.05338 0.07126 -0.00141 0.04417 0.00414 20 2PZ 0.07721 -0.03998 -0.14999 0.19283 -0.09270 21 3S 0.32474 -0.82651 0.71051 -0.75987 -0.16098 22 3PX -0.02511 -0.35050 -0.19554 0.27530 -0.32744 23 3PY 0.33542 0.35592 0.00380 0.23676 0.00138 24 3PZ 0.29463 -0.23261 -0.58426 0.68625 -0.24409 25 4XX 0.00907 0.01567 -0.00532 0.00708 0.00588 26 4YY -0.00531 -0.01173 -0.01071 0.00703 -0.00628 27 4ZZ -0.00244 0.00309 0.00727 -0.00309 0.00285 28 4XY 0.00590 -0.01578 -0.00045 -0.00059 -0.00395 29 4XZ 0.00686 0.00741 0.00209 0.00133 0.00756 30 4YZ -0.00134 -0.01545 0.00625 -0.00787 -0.00750 31 3 C 1S -0.00351 0.05053 0.04582 -0.04990 0.01341 32 2S 0.03512 -0.07477 -0.07531 0.07332 -0.02676 33 2PX 0.10014 -0.11038 -0.00435 0.01022 -0.05752 34 2PY 0.05341 -0.07124 -0.00143 0.04419 -0.00413 35 2PZ -0.07725 -0.04001 0.14996 -0.19278 -0.09275 36 3S -0.32466 -0.82623 -0.71072 0.75997 -0.16077 37 3PX 0.02494 -0.35060 0.19552 -0.27520 -0.32759 38 3PY 0.33551 -0.35591 0.00368 0.23680 -0.00128 39 3PZ -0.29475 -0.23277 0.58417 -0.68612 -0.24431 40 4XX -0.00907 0.01568 0.00532 -0.00708 0.00588 41 4YY 0.00530 -0.01173 0.01070 -0.00703 -0.00628 42 4ZZ 0.00245 0.00309 -0.00727 0.00309 0.00285 43 4XY 0.00591 0.01578 -0.00045 -0.00059 0.00395 44 4XZ -0.00686 0.00741 -0.00208 -0.00133 0.00756 45 4YZ -0.00134 0.01545 0.00625 -0.00787 0.00749 46 4 C 1S 0.01966 -0.10312 -0.00130 0.00649 -0.05494 47 2S -0.07941 0.14531 -0.00140 -0.02387 0.10514 48 2PX -0.10609 0.02725 0.01527 0.00069 0.00154 49 2PY 0.08909 -0.16138 -0.01018 0.03672 -0.10189 50 2PZ 0.03215 0.00867 -0.11458 0.08196 0.05720 51 3S 0.12841 1.76600 -0.04061 -0.00775 0.76947 52 3PX -0.12545 0.05533 0.10451 -0.07720 0.01833 53 3PY -0.32344 -0.37168 0.07226 -0.07611 -0.60426 54 3PZ 0.12614 0.05607 -0.15524 0.16973 0.12246 55 4XX 0.00892 -0.00643 0.00055 0.00050 -0.00525 56 4YY -0.01065 -0.01101 -0.00063 -0.00577 -0.00800 57 4ZZ 0.00305 -0.00014 -0.00286 0.00418 0.00067 58 4XY -0.00115 -0.00157 -0.00139 -0.00131 -0.00114 59 4XZ 0.01163 -0.01505 -0.00331 0.00498 -0.00180 60 4YZ 0.00066 0.00255 -0.00105 0.00319 0.00066 61 5 C 1S -0.07486 0.04666 -0.02315 0.01844 0.02776 62 2S 0.16115 -0.06447 0.02664 -0.03428 -0.05148 63 2PX 0.15524 0.10495 0.02018 -0.00838 0.07758 64 2PY 0.09743 -0.07503 0.00058 0.00623 -0.00744 65 2PZ 0.03096 0.10299 0.06687 -0.09176 0.02698 66 3S 0.58471 -0.81882 0.43924 -0.40493 -0.49495 67 3PX 0.89846 0.39944 0.10178 -0.13424 0.33124 68 3PY 0.58981 -0.38042 -0.00722 0.05117 -0.19634 69 3PZ 0.49309 0.31829 0.22738 -0.22800 0.23132 70 4XX 0.00021 0.00761 -0.00261 -0.00156 0.01158 71 4YY -0.00980 -0.01067 -0.00814 0.00592 -0.00959 72 4ZZ -0.00393 0.00921 0.00383 -0.00554 0.00173 73 4XY 0.00757 -0.02133 0.00334 -0.00207 -0.01408 74 4XZ -0.00783 0.01168 0.00131 -0.00482 0.00626 75 4YZ 0.00283 -0.01608 0.00269 -0.00453 -0.00767 76 6 C 1S 0.07487 0.04665 0.02316 -0.01845 0.02775 77 2S -0.16105 -0.06445 -0.02667 0.03430 -0.05148 78 2PX -0.15530 0.10500 -0.02014 0.00834 0.07759 79 2PY 0.09747 0.07501 0.00059 0.00623 0.00743 80 2PZ -0.03088 0.10299 -0.06686 0.09174 0.02701 81 3S -0.58500 -0.81864 -0.43936 0.40508 -0.49482 82 3PX -0.89837 0.39963 -0.10167 0.13411 0.33128 83 3PY 0.58993 0.38032 -0.00715 0.05110 0.19631 84 3PZ -0.49298 0.31835 -0.22731 0.22791 0.23136 85 4XX -0.00021 0.00761 0.00261 0.00155 0.01158 86 4YY 0.00981 -0.01068 0.00814 -0.00591 -0.00959 87 4ZZ 0.00393 0.00921 -0.00382 0.00553 0.00173 88 4XY 0.00758 0.02132 0.00335 -0.00208 0.01407 89 4XZ 0.00785 0.01168 -0.00131 0.00482 0.00626 90 4YZ 0.00283 0.01608 0.00269 -0.00453 0.00766 91 7 H 1S 0.01832 -0.02340 -0.00484 0.02685 -0.00864 92 2S 0.29117 0.15423 -0.85418 1.17970 -0.31456 93 8 H 1S -0.01834 -0.02340 0.00485 -0.02687 -0.00865 94 2S -0.29139 0.15398 0.85420 -1.17961 -0.31495 95 9 H 1S -0.05951 -0.03166 -0.00970 -0.00407 -0.01643 96 2S -1.58537 -0.00702 -0.39497 0.36446 -0.08088 97 10 H 1S 0.05954 -0.03166 0.00969 0.00407 -0.01643 98 2S 1.58544 -0.00728 0.39492 -0.36439 -0.08099 99 11 O 1S -0.00471 0.01436 0.00282 -0.00159 -0.01003 100 2S -0.01129 -0.02188 0.00147 0.00029 0.00087 101 2PX 0.07921 0.00366 0.00823 -0.01893 -0.00327 102 2PY 0.01129 0.07592 0.00745 0.00785 0.02664 103 2PZ -0.01082 -0.00542 0.08014 -0.06626 -0.00571 104 3S 0.19038 -0.19961 -0.06694 0.05632 0.26528 105 3PX 0.05712 -0.01042 -0.01542 0.00991 -0.01317 106 3PY -0.04052 0.15262 0.02728 -0.01661 -0.05922 107 3PZ -0.03130 -0.01149 0.07374 -0.06810 -0.01865 108 4XX -0.00563 0.00267 0.00312 -0.00080 -0.01060 109 4YY -0.00313 0.00276 0.00188 0.00193 0.00389 110 4ZZ -0.00750 0.00689 0.00283 -0.00147 -0.00892 111 4XY 0.00299 -0.00120 -0.00001 0.00068 0.00177 112 4XZ -0.00202 -0.00788 0.00192 -0.00023 -0.00217 113 4YZ -0.00141 0.00154 0.00323 -0.00222 -0.00207 114 12 O 1S 0.00470 0.01436 -0.00282 0.00160 -0.01003 115 2S 0.01128 -0.02188 -0.00147 -0.00029 0.00086 116 2PX -0.07921 0.00367 -0.00824 0.01893 -0.00327 117 2PY 0.01129 -0.07592 0.00744 0.00785 -0.02664 118 2PZ 0.01082 -0.00541 -0.08014 0.06627 -0.00569 119 3S -0.19011 -0.19960 0.06693 -0.05645 0.26520 120 3PX -0.05712 -0.01042 0.01542 -0.00991 -0.01316 121 3PY -0.04043 -0.15261 0.02726 -0.01665 0.05919 122 3PZ 0.03129 -0.01149 -0.07375 0.06811 -0.01864 123 4XX 0.00562 0.00267 -0.00312 0.00080 -0.01060 124 4YY 0.00313 0.00276 -0.00187 -0.00194 0.00389 125 4ZZ 0.00749 0.00689 -0.00283 0.00147 -0.00891 126 4XY 0.00299 0.00120 -0.00001 0.00068 -0.00177 127 4XZ 0.00202 -0.00788 -0.00193 0.00023 -0.00217 128 4YZ -0.00140 -0.00154 0.00323 -0.00222 0.00207 129 13 C 1S -0.00001 0.02652 0.00001 0.00001 -0.06384 130 2S 0.00003 -0.00938 -0.00001 0.00000 0.04525 131 2PX 0.00023 0.00161 -0.00003 0.00000 -0.04467 132 2PY 0.00349 -0.00002 0.23480 0.20609 0.00003 133 2PZ 0.00000 0.11191 0.00002 0.00004 -0.18915 134 3S 0.00022 -0.66086 -0.00019 -0.00018 1.49257 135 3PX 0.00082 0.01614 -0.00007 0.00006 -0.28225 136 3PY 0.00428 -0.00010 0.96180 0.90374 0.00018 137 3PZ -0.00002 0.56068 0.00010 0.00019 -1.08937 138 4XX 0.00000 -0.00858 0.00000 0.00000 0.01916 139 4YY 0.00000 0.01248 0.00000 0.00000 -0.02697 140 4ZZ 0.00000 0.00172 0.00000 0.00000 -0.00044 141 4XY 0.00182 0.00000 0.01324 0.01373 0.00000 142 4XZ 0.00000 0.00030 0.00000 0.00000 0.00212 143 4YZ -0.00256 0.00000 0.01855 0.01894 0.00000 144 14 H 1S -0.00004 -0.05217 0.00000 -0.00001 0.10394 145 2S -0.00107 -0.06300 0.00016 -0.00003 0.28161 146 15 H 1S 0.00002 -0.02493 -0.00001 0.00000 0.04909 147 2S 0.00053 -0.28693 -0.00011 -0.00011 0.30627 148 16 C 1S 0.00503 0.00014 0.03731 0.03487 -0.00089 149 2S 0.00210 -0.01406 -0.06337 -0.02273 0.02507 150 2PX 0.00793 0.08600 0.00712 -0.01745 -0.13014 151 2PY -0.07423 -0.04604 0.17757 0.11190 0.10219 152 2PZ -0.04472 0.05152 -0.07622 -0.14912 -0.14913 153 3S -0.19777 0.01262 -0.66030 -0.85381 -0.05683 154 3PX 0.05035 0.44148 -0.03636 0.04194 -0.68192 155 3PY -0.22220 -0.26637 0.59707 0.42527 0.65421 156 3PZ -0.07737 0.32568 -0.31562 -0.27199 -0.68222 157 4XX -0.00015 0.00311 0.00779 0.00230 -0.00711 158 4YY 0.00188 -0.00757 -0.00860 -0.00255 0.01689 159 4ZZ -0.00231 0.00475 0.00672 0.00714 -0.00944 160 4XY 0.00284 0.00479 -0.01100 -0.01061 -0.01103 161 4XZ 0.00421 0.00578 0.00240 0.00719 -0.01167 162 4YZ -0.00002 0.00640 -0.01417 -0.00818 -0.01176 163 17 H 1S 0.01677 -0.01440 -0.07980 -0.04190 0.03589 164 2S 0.35824 0.08385 -0.44154 -0.14869 -0.25676 165 18 C 1S 0.00473 -0.01833 0.02133 0.04232 0.04284 166 2S 0.00967 -0.00779 -0.05227 -0.05414 -0.08298 167 2PX 0.04241 0.00517 -0.05961 0.06569 -0.07789 168 2PY -0.01704 0.06416 0.12053 0.09635 -0.07725 169 2PZ 0.02527 0.07963 0.07318 0.05015 -0.07048 170 3S -0.17838 0.52580 -0.37397 -0.67456 -0.87505 171 3PX 0.06901 0.12892 0.07565 0.29869 -0.30301 172 3PY -0.01323 0.20416 0.51185 0.37155 -0.42019 173 3PZ 0.11981 0.13549 0.21969 0.42532 -0.20098 174 4XX 0.00374 0.00246 -0.00837 0.00138 0.00382 175 4YY -0.00106 -0.00607 0.01755 0.02212 -0.00307 176 4ZZ 0.00009 -0.00456 -0.00919 -0.01055 0.00227 177 4XY 0.00071 -0.00720 0.00394 0.00726 0.01812 178 4XZ 0.00286 -0.00672 -0.01256 -0.00320 0.00026 179 4YZ -0.00010 -0.00702 0.00516 0.00442 0.01264 180 19 H 1S 0.01269 0.01143 -0.05892 0.00205 -0.06234 181 2S 0.22949 -0.08195 -0.11152 0.43493 0.15260 182 20 C 1S -0.00502 0.00014 -0.03732 -0.03487 -0.00090 183 2S -0.00212 -0.01407 0.06339 0.02271 0.02508 184 2PX -0.00796 0.08600 -0.00705 0.01748 -0.13013 185 2PY -0.07425 0.04599 0.17760 0.11195 -0.10214 186 2PZ 0.04478 0.05151 0.07622 0.14914 -0.14907 187 3S 0.19789 0.01251 0.66048 0.85391 -0.05653 188 3PX -0.05071 0.44149 0.03660 -0.04177 -0.68194 189 3PY -0.22218 0.26622 0.59718 0.42554 -0.65404 190 3PZ 0.07762 0.32559 0.31564 0.27210 -0.68206 191 4XX 0.00016 0.00311 -0.00779 -0.00230 -0.00710 192 4YY -0.00188 -0.00757 0.00860 0.00255 0.01689 193 4ZZ 0.00231 0.00475 -0.00672 -0.00713 -0.00945 194 4XY 0.00285 -0.00479 -0.01100 -0.01062 0.01103 195 4XZ -0.00420 0.00579 -0.00240 -0.00719 -0.01167 196 4YZ -0.00003 -0.00640 -0.01417 -0.00818 0.01175 197 21 H 1S -0.01677 -0.01441 0.07980 0.04191 0.03590 198 2S -0.35830 0.08375 0.44148 0.14884 -0.25673 199 22 C 1S -0.00472 -0.01833 -0.02133 -0.04233 0.04283 200 2S -0.00968 -0.00779 0.05227 0.05417 -0.08296 201 2PX -0.04231 0.00516 0.05960 -0.06566 -0.07790 202 2PY -0.01697 -0.06419 0.12049 0.09633 0.07728 203 2PZ -0.02519 0.07962 -0.07318 -0.05014 -0.07048 204 3S 0.17796 0.52576 0.37411 0.67469 -0.87483 205 3PX -0.06880 0.12889 -0.07565 -0.29865 -0.30303 206 3PY -0.01301 -0.20427 0.51177 0.37146 0.42033 207 3PZ -0.11966 0.13549 -0.21971 -0.42534 -0.20106 208 4XX -0.00374 0.00246 0.00837 -0.00138 0.00381 209 4YY 0.00107 -0.00607 -0.01755 -0.02212 -0.00307 210 4ZZ -0.00010 -0.00457 0.00919 0.01055 0.00228 211 4XY 0.00072 0.00720 0.00394 0.00727 -0.01812 212 4XZ -0.00287 -0.00672 0.01256 0.00321 0.00026 213 4YZ -0.00010 0.00702 0.00516 0.00443 -0.01264 214 23 H 1S -0.01268 0.01142 0.05892 -0.00202 -0.06235 215 2S -0.22887 -0.08205 0.11140 -0.43500 0.15253 66 67 68 69 70 V V V V V Eigenvalues -- 0.25352 0.28250 0.29461 0.29981 0.32263 1 1 C 1S -0.01128 0.00174 0.03058 -0.01430 -0.05016 2 2S 0.01209 0.02925 -0.03122 0.00049 -0.03616 3 2PX 0.00747 0.02441 0.24300 0.29386 0.03898 4 2PY 0.15684 0.02486 0.09351 -0.07663 -0.02246 5 2PZ 0.03782 0.08931 0.13624 0.20728 -0.09380 6 3S 0.58396 -0.10351 -0.73647 0.43723 1.56822 7 3PX -0.06624 0.07226 0.64260 1.07693 0.02053 8 3PY 1.23727 0.07407 1.34714 -1.15843 -0.58873 9 3PZ 0.18527 0.11620 0.63037 0.57978 -0.07451 10 4XX -0.01910 -0.00132 -0.00317 0.00644 -0.00699 11 4YY 0.02638 0.00692 0.00633 -0.00420 -0.00716 12 4ZZ -0.01597 -0.00089 -0.01243 0.00758 -0.00249 13 4XY -0.00699 -0.00249 -0.00405 -0.00332 -0.00015 14 4XZ -0.00847 0.00772 0.00862 -0.00683 -0.02972 15 4YZ 0.00106 -0.00134 -0.00112 -0.00206 -0.00272 16 2 C 1S -0.03488 0.00056 -0.03547 -0.04004 0.00252 17 2S 0.07508 0.01870 0.02440 0.04007 -0.06222 18 2PX 0.01165 0.03047 0.07099 0.00015 -0.16060 19 2PY 0.21388 -0.02327 -0.12461 0.01852 0.07320 20 2PZ -0.01803 0.05928 -0.00974 0.04615 -0.02811 21 3S 0.30084 -0.06238 0.90646 1.20403 0.76380 22 3PX -0.46548 0.15074 -0.00368 0.61010 -0.31310 23 3PY 0.73196 -0.02072 -0.67039 -0.45207 1.00087 24 3PZ -0.30735 0.04341 -0.04662 0.37069 -0.16124 25 4XX 0.01026 0.00104 -0.00047 -0.01760 0.00174 26 4YY -0.03441 -0.00163 -0.00902 0.00989 -0.00221 27 4ZZ 0.01562 -0.00018 0.00675 0.00109 0.00223 28 4XY 0.00262 0.00191 0.03439 0.01119 0.00608 29 4XZ 0.01035 -0.00132 0.00941 -0.01462 0.00072 30 4YZ 0.00219 0.00780 0.02683 0.01431 -0.00067 31 3 C 1S 0.03488 0.00056 -0.03548 -0.04003 -0.00252 32 2S -0.07508 0.01870 0.02441 0.04006 0.06221 33 2PX -0.01163 0.03047 0.07100 0.00016 0.16061 34 2PY 0.21388 0.02322 0.12460 -0.01851 0.07320 35 2PZ 0.01805 0.05927 -0.00976 0.04616 0.02810 36 3S -0.30096 -0.06249 0.90667 1.20368 -0.76382 37 3PX 0.46556 0.15059 -0.00371 0.61018 0.31312 38 3PY 0.73187 0.02069 0.67029 0.45226 1.00087 39 3PZ 0.30736 0.04331 -0.04664 0.37075 0.16119 40 4XX -0.01026 0.00104 -0.00048 -0.01760 -0.00174 41 4YY 0.03441 -0.00164 -0.00902 0.00989 0.00221 42 4ZZ -0.01562 -0.00018 0.00675 0.00109 -0.00223 43 4XY 0.00263 -0.00191 -0.03439 -0.01118 0.00608 44 4XZ -0.01035 -0.00132 0.00941 -0.01462 -0.00071 45 4YZ 0.00219 -0.00780 -0.02683 -0.01430 -0.00067 46 4 C 1S 0.01128 0.00173 0.03058 -0.01430 0.05016 47 2S -0.01208 0.02926 -0.03123 0.00050 0.03616 48 2PX -0.00747 0.02440 0.24299 0.29386 -0.03900 49 2PY 0.15683 -0.02491 -0.09351 0.07661 -0.02248 50 2PZ -0.03782 0.08931 0.13626 0.20728 0.09378 51 3S -0.58399 -0.10325 -0.73632 0.43706 -1.56842 52 3PX 0.06630 0.07229 0.64248 1.07701 -0.02065 53 3PY 1.23723 -0.07442 -1.34708 1.15827 -0.58906 54 3PZ -0.18529 0.11629 0.63039 0.57979 0.07452 55 4XX 0.01910 -0.00132 -0.00317 0.00644 0.00699 56 4YY -0.02638 0.00692 0.00633 -0.00420 0.00716 57 4ZZ 0.01598 -0.00089 -0.01243 0.00758 0.00249 58 4XY -0.00699 0.00250 0.00405 0.00332 -0.00016 59 4XZ 0.00848 0.00771 0.00862 -0.00682 0.02972 60 4YZ 0.00106 0.00134 0.00112 0.00206 -0.00272 61 5 C 1S 0.01627 0.00504 0.02452 0.03473 -0.00634 62 2S -0.06663 0.03809 -0.01615 -0.03657 0.09752 63 2PX -0.06994 -0.01725 0.04613 0.02213 -0.13827 64 2PY 0.13369 -0.01327 0.07357 -0.12539 0.06494 65 2PZ -0.02139 0.01230 -0.00856 0.03243 -0.07494 66 3S -0.07893 -0.16735 -0.82195 -1.05231 -0.67705 67 3PX -0.74213 0.07004 0.49785 0.01403 -0.17250 68 3PY 0.52281 -0.05093 -0.28317 -0.73025 0.65276 69 3PZ -0.46581 0.04131 0.38407 0.06203 -0.24251 70 4XX -0.01804 0.00444 0.01425 -0.00890 0.00827 71 4YY 0.02353 0.00610 -0.00947 0.00676 0.01172 72 4ZZ -0.00791 0.00047 0.00635 -0.00094 -0.00013 73 4XY -0.00473 -0.00519 -0.00426 -0.03485 -0.00780 74 4XZ -0.01220 0.00831 0.01546 -0.00557 0.00047 75 4YZ -0.00157 -0.00101 -0.00393 -0.02813 -0.00279 76 6 C 1S -0.01627 0.00504 0.02452 0.03473 0.00634 77 2S 0.06663 0.03807 -0.01613 -0.03658 -0.09751 78 2PX 0.06994 -0.01727 0.04611 0.02217 0.13828 79 2PY 0.13369 0.01323 -0.07357 0.12539 0.06491 80 2PZ 0.02140 0.01228 -0.00857 0.03244 0.07493 81 3S 0.07897 -0.16739 -0.82196 -1.05220 0.67710 82 3PX 0.74218 0.06981 0.49788 0.01414 0.17260 83 3PY 0.52271 0.05068 0.28311 0.73036 0.65266 84 3PZ 0.46583 0.04114 0.38407 0.06204 0.24258 85 4XX 0.01804 0.00443 0.01425 -0.00890 -0.00827 86 4YY -0.02353 0.00611 -0.00948 0.00676 -0.01172 87 4ZZ 0.00791 0.00046 0.00636 -0.00094 0.00013 88 4XY -0.00473 0.00519 0.00426 0.03485 -0.00781 89 4XZ 0.01220 0.00831 0.01546 -0.00557 -0.00047 90 4YZ -0.00158 0.00101 0.00393 0.02814 -0.00280 91 7 H 1S 0.05375 0.02441 0.11555 0.02119 0.01907 92 2S 0.05184 0.20538 -0.49049 -0.01120 -0.02970 93 8 H 1S -0.05375 0.02442 0.11556 0.02118 -0.01907 94 2S -0.05176 0.20537 -0.49060 -0.01113 0.02964 95 9 H 1S -0.06404 0.00230 0.01298 -0.12395 -0.00916 96 2S 0.27395 0.01339 -0.17964 0.52296 0.15937 97 10 H 1S 0.06404 0.00228 0.01299 -0.12395 0.00918 98 2S -0.27397 0.01346 -0.17963 0.52294 -0.15946 99 11 O 1S 0.05617 -0.00604 -0.06379 0.05176 -0.03606 100 2S -0.09805 0.00731 0.06418 -0.04680 -0.00085 101 2PX 0.01100 -0.00273 -0.04956 -0.06662 0.01300 102 2PY 0.11814 -0.02208 -0.09651 0.07397 -0.06746 103 2PZ 0.00758 -0.02140 -0.03322 -0.04629 -0.00561 104 3S -0.89305 0.10040 1.26651 -1.07084 0.87936 105 3PX 0.04462 -0.01837 -0.20758 -0.16657 -0.01986 106 3PY 0.37647 -0.04894 -0.51934 0.43926 -0.36826 107 3PZ 0.00312 -0.03263 -0.07346 -0.17027 0.01180 108 4XX 0.02149 -0.00476 -0.03496 0.02955 -0.02628 109 4YY -0.00524 -0.00236 0.00234 -0.00073 -0.01407 110 4ZZ 0.01893 -0.00208 -0.03779 0.03166 -0.03234 111 4XY -0.00080 -0.00148 -0.00089 -0.00750 0.00387 112 4XZ 0.00745 0.00094 -0.00029 0.00021 0.01058 113 4YZ 0.00186 -0.00327 -0.00428 -0.00117 -0.00668 114 12 O 1S -0.05617 -0.00603 -0.06380 0.05177 0.03604 115 2S 0.09806 0.00730 0.06419 -0.04679 0.00086 116 2PX -0.01099 -0.00275 -0.04955 -0.06663 -0.01299 117 2PY 0.11814 0.02206 0.09652 -0.07396 -0.06744 118 2PZ -0.00757 -0.02140 -0.03321 -0.04630 0.00561 119 3S 0.89308 0.10019 1.26664 -1.07093 -0.87903 120 3PX -0.04458 -0.01835 -0.20754 -0.16662 0.01983 121 3PY 0.37649 0.04886 0.51941 -0.43927 -0.36813 122 3PZ -0.00312 -0.03263 -0.07345 -0.17027 -0.01178 123 4XX -0.02149 -0.00476 -0.03496 0.02956 0.02627 124 4YY 0.00524 -0.00236 0.00234 -0.00073 0.01407 125 4ZZ -0.01893 -0.00207 -0.03780 0.03166 0.03233 126 4XY -0.00079 0.00148 0.00089 0.00750 0.00387 127 4XZ -0.00744 0.00095 -0.00029 0.00020 -0.01058 128 4YZ 0.00186 0.00327 0.00428 0.00117 -0.00668 129 13 C 1S 0.00001 0.06605 0.01790 -0.00953 0.00000 130 2S 0.00000 0.05008 -0.05720 -0.00738 0.00000 131 2PX -0.00001 0.03234 -0.07815 0.04110 0.00001 132 2PY -0.02731 0.00000 -0.00001 0.00001 0.19965 133 2PZ 0.00002 0.09251 0.03747 -0.00443 0.00000 134 3S -0.00018 -2.22512 -0.23767 0.22366 -0.00010 135 3PX 0.00005 0.96545 -0.13656 -0.00349 0.00004 136 3PY -0.10082 -0.00006 0.00001 -0.00004 -0.49395 137 3PZ 0.00015 1.68001 0.11748 -0.21960 0.00006 138 4XX 0.00000 -0.01182 -0.00281 0.00248 0.00000 139 4YY 0.00000 -0.00324 0.00357 0.00096 0.00000 140 4ZZ 0.00000 0.02348 -0.00176 -0.00995 0.00000 141 4XY -0.01298 0.00000 0.00000 0.00000 -0.01202 142 4XZ 0.00000 0.01293 -0.00432 0.00008 0.00000 143 4YZ -0.00083 0.00000 0.00000 0.00000 -0.02198 144 14 H 1S 0.00000 -0.02311 0.00582 -0.01282 0.00000 145 2S -0.00001 -0.47074 0.20608 -0.02102 -0.00003 146 15 H 1S 0.00000 -0.05366 -0.00954 0.00061 0.00000 147 2S -0.00005 -0.16612 -0.16610 0.12274 0.00001 148 16 C 1S -0.01676 -0.07957 0.01566 -0.00355 -0.03478 149 2S 0.01896 0.03620 0.00343 0.00148 -0.00491 150 2PX -0.05521 -0.13403 0.09964 -0.08639 0.09893 151 2PY 0.02102 -0.16175 -0.02498 0.02841 -0.13432 152 2PZ 0.06587 -0.08685 0.02373 0.02891 0.03430 153 3S 0.30676 2.45649 -0.46534 -0.00188 1.46062 154 3PX 0.00572 -0.68248 0.16514 -0.02139 -0.84688 155 3PY 0.14484 -1.68628 -0.14607 0.17940 -1.15713 156 3PZ 0.03687 -0.20628 0.20207 -0.02555 -0.59633 157 4XX -0.00217 -0.01071 -0.00187 0.00525 -0.01011 158 4YY -0.00273 0.00487 0.00142 -0.00996 0.01178 159 4ZZ -0.00111 -0.00165 0.00669 -0.00270 0.00188 160 4XY 0.00673 -0.00546 0.00479 0.00048 -0.01301 161 4XZ -0.00404 0.00815 0.00080 -0.00227 0.00704 162 4YZ -0.00417 0.00536 0.00507 -0.00612 -0.02233 163 17 H 1S -0.02335 -0.00007 0.01866 -0.04655 -0.00174 164 2S -0.31459 0.81130 0.24049 -0.17687 0.73487 165 18 C 1S -0.00304 0.04146 -0.01359 0.00019 0.06235 166 2S -0.00314 -0.01191 0.04738 0.06474 0.01351 167 2PX 0.01430 -0.07733 0.03190 0.04309 -0.09864 168 2PY -0.00196 0.07594 -0.01388 -0.04578 0.05907 169 2PZ -0.04880 -0.04045 -0.01040 -0.05585 -0.09419 170 3S 0.21893 -1.33493 0.34717 -0.10944 -2.90060 171 3PX 0.04887 -1.01281 0.17871 0.04969 -1.22154 172 3PY -0.25234 -0.20660 0.20196 -0.03463 1.48855 173 3PZ -0.06879 -0.76897 0.12895 0.01163 -1.01409 174 4XX -0.00556 0.02544 0.00071 -0.00807 -0.00306 175 4YY 0.00269 -0.01918 0.00818 0.01234 -0.00022 176 4ZZ 0.00382 0.00062 -0.00247 0.00828 -0.00066 177 4XY 0.00060 0.00833 -0.01021 0.00434 -0.00752 178 4XZ 0.00682 0.01548 -0.00016 0.01219 -0.01308 179 4YZ -0.00161 0.01578 -0.01059 0.00589 -0.00794 180 19 H 1S 0.02431 -0.02287 0.04984 0.01441 0.00803 181 2S 0.03029 -0.45314 -0.02969 0.07785 -0.96532 182 20 C 1S 0.01674 -0.07957 0.01565 -0.00354 0.03479 183 2S -0.01894 0.03620 0.00342 0.00148 0.00491 184 2PX 0.05519 -0.13401 0.09966 -0.08641 -0.09893 185 2PY 0.02101 0.16173 0.02496 -0.02841 -0.13431 186 2PZ -0.06590 -0.08686 0.02373 0.02891 -0.03429 187 3S -0.30617 2.45652 -0.46517 -0.00222 -1.46064 188 3PX -0.00584 -0.68227 0.16509 -0.02128 0.84678 189 3PY 0.14511 1.68622 0.14611 -0.17959 -1.15708 190 3PZ -0.03698 -0.20636 0.20199 -0.02542 0.59644 191 4XX 0.00217 -0.01071 -0.00187 0.00525 0.01010 192 4YY 0.00273 0.00487 0.00142 -0.00996 -0.01178 193 4ZZ 0.00111 -0.00165 0.00669 -0.00270 -0.00187 194 4XY 0.00673 0.00546 -0.00479 -0.00049 -0.01301 195 4XZ 0.00404 0.00815 0.00080 -0.00227 -0.00704 196 4YZ -0.00417 -0.00536 -0.00507 0.00611 -0.02233 197 21 H 1S 0.02336 -0.00006 0.01866 -0.04654 0.00175 198 2S 0.31462 0.81111 0.24047 -0.17692 -0.73477 199 22 C 1S 0.00305 0.04146 -0.01358 0.00018 -0.06235 200 2S 0.00313 -0.01191 0.04737 0.06474 -0.01351 201 2PX -0.01433 -0.07733 0.03188 0.04311 0.09865 202 2PY -0.00197 -0.07596 0.01388 0.04579 0.05905 203 2PZ 0.04879 -0.04044 -0.01041 -0.05583 0.09420 204 3S -0.21926 -1.33497 0.34696 -0.10890 2.90068 205 3PX -0.04913 -1.01279 0.17856 0.04993 1.22171 206 3PY -0.25226 0.20664 -0.20208 0.03489 1.48845 207 3PZ 0.06865 -0.76889 0.12886 0.01182 1.01399 208 4XX 0.00557 0.02544 0.00071 -0.00807 0.00306 209 4YY -0.00270 -0.01917 0.00818 0.01234 0.00022 210 4ZZ -0.00382 0.00062 -0.00247 0.00828 0.00066 211 4XY 0.00059 -0.00834 0.01021 -0.00434 -0.00751 212 4XZ -0.00682 0.01548 -0.00016 0.01219 0.01308 213 4YZ -0.00162 -0.01578 0.01059 -0.00590 -0.00794 214 23 H 1S -0.02432 -0.02286 0.04983 0.01441 -0.00802 215 2S -0.03037 -0.45312 -0.02980 0.07804 0.96530 71 72 73 74 75 V V V V V Eigenvalues -- 0.34275 0.36389 0.39856 0.45834 0.46696 1 1 C 1S 0.00710 0.06715 0.08851 0.05194 -0.00337 2 2S -0.03740 -0.04025 -0.15354 -0.21829 0.29559 3 2PX 0.14717 0.03772 -0.00462 -0.11239 -0.03016 4 2PY -0.05072 0.01267 -0.01988 -0.15066 0.09120 5 2PZ 0.09089 0.02307 -0.13707 0.04713 0.03525 6 3S -0.09028 -1.71764 -1.79397 -0.57373 -0.58027 7 3PX 0.15603 -0.07782 -0.17981 0.15276 0.20807 8 3PY -0.55170 0.15356 -0.26694 -2.62200 0.15866 9 3PZ -0.01559 -0.04373 -0.09767 -0.21492 0.05621 10 4XX -0.00106 0.00637 0.00706 -0.03167 0.03129 11 4YY -0.00155 0.01076 0.01231 0.04058 -0.00056 12 4ZZ 0.00261 -0.00460 -0.01328 -0.01356 0.02081 13 4XY -0.02673 -0.01169 0.00462 -0.00049 0.00346 14 4XZ -0.00408 0.02331 0.01325 -0.02863 0.04171 15 4YZ -0.01720 -0.00435 0.01073 0.01049 -0.00546 16 2 C 1S -0.08551 -0.04196 -0.02569 -0.07424 -0.00693 17 2S 0.10727 0.09334 0.05433 0.00811 0.16170 18 2PX 0.08135 0.18522 0.08462 -0.09552 0.26363 19 2PY 0.17688 0.00747 -0.06498 0.17716 0.14667 20 2PZ 0.11935 0.12392 0.08259 0.05218 -0.01748 21 3S 1.93767 0.42891 0.39030 2.96668 0.18935 22 3PX 0.48180 0.45082 0.43617 1.17686 -0.20433 23 3PY 1.46720 0.02679 -0.08346 1.83477 -0.32445 24 3PZ 0.46283 0.42848 0.29364 0.72285 0.15902 25 4XX 0.00432 0.00559 -0.00565 -0.00095 0.02113 26 4YY -0.03002 -0.00622 0.00914 -0.01662 0.03850 27 4ZZ 0.01165 0.00074 0.00302 0.01203 -0.03907 28 4XY 0.00229 -0.00325 -0.00366 0.00717 -0.00224 29 4XZ -0.00501 -0.00372 -0.00511 -0.00915 0.01324 30 4YZ -0.00180 -0.00073 0.00075 -0.00350 -0.02772 31 3 C 1S 0.08551 0.04196 0.02569 0.07425 -0.00685 32 2S -0.10727 -0.09334 -0.05434 -0.00823 0.16165 33 2PX -0.08134 -0.18523 -0.08465 0.09525 0.26366 34 2PY 0.17690 0.00747 -0.06498 0.17728 -0.14650 35 2PZ -0.11935 -0.12392 -0.08259 -0.05215 -0.01761 36 3S -1.93766 -0.42896 -0.39033 -2.96688 0.18676 37 3PX -0.48165 -0.45085 -0.43619 -1.17641 -0.20571 38 3PY 1.46727 0.02683 -0.08342 1.83456 0.32565 39 3PZ -0.46284 -0.42849 -0.29366 -0.72299 0.15832 40 4XX -0.00432 -0.00559 0.00565 0.00093 0.02112 41 4YY 0.03002 0.00623 -0.00914 0.01659 0.03853 42 4ZZ -0.01165 -0.00074 -0.00302 -0.01199 -0.03909 43 4XY 0.00229 -0.00325 -0.00366 0.00718 0.00225 44 4XZ 0.00501 0.00372 0.00511 0.00914 0.01326 45 4YZ -0.00180 -0.00073 0.00075 -0.00353 0.02771 46 4 C 1S -0.00710 -0.06716 -0.08851 -0.05194 -0.00342 47 2S 0.03741 0.04025 0.15353 0.21806 0.29585 48 2PX -0.14717 -0.03774 0.00460 0.11239 -0.03018 49 2PY -0.05071 0.01267 -0.01988 -0.15059 -0.09133 50 2PZ -0.09091 -0.02308 0.13706 -0.04717 0.03512 51 3S 0.09018 1.71764 1.79400 0.57423 -0.57976 52 3PX -0.15611 0.07781 0.17978 -0.15312 0.20753 53 3PY -0.55178 0.15348 -0.26703 -2.62183 -0.16114 54 3PZ 0.01561 0.04371 0.09765 0.21485 0.05612 55 4XX 0.00105 -0.00637 -0.00706 0.03164 0.03132 56 4YY 0.00156 -0.01076 -0.01231 -0.04058 -0.00060 57 4ZZ -0.00261 0.00459 0.01328 0.01354 0.02084 58 4XY -0.02673 -0.01169 0.00462 -0.00050 -0.00347 59 4XZ 0.00407 -0.02332 -0.01325 0.02860 0.04174 60 4YZ -0.01720 -0.00435 0.01073 0.01048 0.00546 61 5 C 1S -0.06699 -0.00463 0.06020 0.10037 0.00187 62 2S 0.12629 -0.02936 -0.10672 -0.00709 0.20320 63 2PX -0.12080 0.07262 0.16671 0.04272 -0.09146 64 2PY -0.15572 -0.11037 -0.00322 0.18693 -0.06179 65 2PZ -0.09078 0.07907 0.14848 0.03280 -0.10150 66 3S 1.36564 0.76228 -0.92483 -3.94938 -0.25692 67 3PX -0.09587 0.36964 0.81286 1.22558 0.08251 68 3PY -1.27071 -1.09379 0.05551 2.31213 0.06830 69 3PZ -0.12239 0.29723 0.59867 0.86914 0.10457 70 4XX 0.01417 0.00361 0.00433 -0.00555 0.00375 71 4YY -0.03403 -0.01562 0.01215 0.03808 0.03345 72 4ZZ 0.01124 0.00419 -0.00661 -0.00323 0.00032 73 4XY -0.00123 0.00183 -0.00167 -0.00222 -0.02002 74 4XZ 0.00311 0.00366 0.01014 0.01600 0.00554 75 4YZ -0.00084 0.00401 0.00370 -0.00492 -0.01407 76 6 C 1S 0.06699 0.00463 -0.06020 -0.10037 0.00178 77 2S -0.12629 0.02936 0.10671 0.00692 0.20320 78 2PX 0.12080 -0.07263 -0.16672 -0.04261 -0.09146 79 2PY -0.15574 -0.11037 -0.00322 0.18687 0.06201 80 2PZ 0.09075 -0.07907 -0.14847 -0.03273 -0.10151 81 3S -1.36563 -0.76226 0.92484 3.94959 -0.25303 82 3PX 0.09580 -0.36971 -0.81285 -1.22553 0.08153 83 3PY -1.27073 -1.09376 0.05559 2.31232 -0.06559 84 3PZ 0.12232 -0.29727 -0.59863 -0.86905 0.10389 85 4XX -0.01417 -0.00361 -0.00434 0.00555 0.00376 86 4YY 0.03403 0.01562 -0.01215 -0.03811 0.03341 87 4ZZ -0.01124 -0.00419 0.00662 0.00323 0.00033 88 4XY -0.00123 0.00183 -0.00167 -0.00224 0.02002 89 4XZ -0.00311 -0.00366 -0.01014 -0.01600 0.00553 90 4YZ -0.00084 0.00401 0.00370 -0.00494 0.01407 91 7 H 1S -0.02462 -0.02479 -0.00913 -0.07176 -0.07408 92 2S 0.57655 0.37978 0.17678 0.62829 0.06231 93 8 H 1S 0.02464 0.02480 0.00915 0.07188 -0.07397 94 2S -0.57661 -0.37981 -0.17681 -0.62837 0.06165 95 9 H 1S 0.00159 0.02622 0.06410 0.11562 -0.05021 96 2S 0.45222 -0.03352 -0.48668 -0.85273 0.08661 97 10 H 1S -0.00158 -0.02622 -0.06409 -0.11558 -0.05031 98 2S -0.45222 0.03351 0.48665 0.85264 0.08744 99 11 O 1S -0.01822 0.03028 0.02723 -0.04388 -0.00796 100 2S 0.01274 -0.03294 -0.06753 -0.06093 -0.04080 101 2PX 0.13242 0.05153 -0.00838 -0.00401 0.00926 102 2PY -0.01609 0.07824 0.10639 0.10066 0.04029 103 2PZ 0.08254 0.01978 -0.02275 -0.04284 -0.00586 104 3S 0.41467 -0.58789 -0.32811 1.66892 0.33790 105 3PX 0.10958 0.05467 -0.01928 -0.09443 -0.04625 106 3PY -0.15980 0.30010 0.25083 -0.52469 -0.13201 107 3PZ 0.08387 -0.00269 -0.05300 0.03165 0.00003 108 4XX -0.00703 0.01180 -0.00266 -0.04915 -0.01796 109 4YY -0.00030 0.00680 0.00122 0.00368 -0.00657 110 4ZZ -0.01620 0.01574 0.00409 -0.06014 -0.02588 111 4XY 0.01358 0.00342 -0.00067 -0.00094 0.00568 112 4XZ 0.00003 -0.01171 -0.00657 0.01028 0.00943 113 4YZ 0.00722 0.00495 -0.00709 -0.00483 -0.00381 114 12 O 1S 0.01821 -0.03028 -0.02723 0.04388 -0.00792 115 2S -0.01273 0.03294 0.06753 0.06098 -0.04074 116 2PX -0.13243 -0.05152 0.00840 0.00400 0.00926 117 2PY -0.01608 0.07824 0.10640 0.10069 -0.04018 118 2PZ -0.08253 -0.01977 0.02276 0.04286 -0.00582 119 3S -0.41458 0.58795 0.32815 -1.66925 0.33633 120 3PX -0.10960 -0.05464 0.01930 0.09442 -0.04621 121 3PY -0.15975 0.30013 0.25085 -0.52482 0.13151 122 3PZ -0.08386 0.00269 0.05301 -0.03164 -0.00005 123 4XX 0.00703 -0.01180 0.00266 0.04917 -0.01792 124 4YY 0.00030 -0.00680 -0.00122 -0.00366 -0.00658 125 4ZZ 0.01620 -0.01574 -0.00409 0.06017 -0.02583 126 4XY 0.01358 0.00342 -0.00067 -0.00094 -0.00567 127 4XZ -0.00003 0.01170 0.00657 -0.01029 0.00942 128 4YZ 0.00722 0.00495 -0.00709 -0.00483 0.00380 129 13 C 1S 0.00000 0.00000 0.00000 -0.00002 0.03495 130 2S 0.00000 0.00000 0.00000 0.00000 0.03947 131 2PX -0.00001 -0.00001 0.00001 -0.00005 0.06700 132 2PY 0.06160 -0.08858 0.24495 -0.04661 -0.00001 133 2PZ 0.00001 0.00000 0.00000 0.00009 -0.23747 134 3S 0.00007 -0.00001 0.00002 0.00006 -0.36184 135 3PX -0.00004 -0.00004 0.00001 0.00007 -0.08866 136 3PY 0.34025 -1.10110 0.53141 -0.25467 -0.00009 137 3PZ -0.00006 0.00000 -0.00003 -0.00028 0.76383 138 4XX 0.00000 0.00000 0.00000 0.00001 -0.00996 139 4YY 0.00000 0.00000 0.00000 -0.00002 0.03711 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01494 141 4XY -0.00661 -0.00313 -0.02112 0.00987 0.00001 142 4XZ 0.00000 0.00000 0.00000 -0.00002 0.04964 143 4YZ 0.00722 -0.02806 0.00792 -0.00635 -0.00001 144 14 H 1S 0.00000 0.00000 0.00000 -0.00005 0.10572 145 2S 0.00003 0.00001 0.00000 -0.00006 0.11990 146 15 H 1S 0.00001 0.00000 0.00000 0.00013 -0.23848 147 2S -0.00002 0.00000 0.00001 0.00003 -0.08459 148 16 C 1S 0.00017 -0.01702 -0.03390 0.02705 -0.00948 149 2S 0.02660 0.00245 -0.00203 0.01384 0.02314 150 2PX -0.03571 0.07215 -0.08026 0.15228 0.27925 151 2PY 0.00626 -0.10128 0.00165 -0.03384 -0.10426 152 2PZ -0.05914 0.19761 -0.14164 0.04529 0.08925 153 3S -0.01858 0.38569 1.38089 -0.87142 0.07016 154 3PX -0.15101 0.40533 -1.13141 0.42558 -0.26893 155 3PY 0.23224 -0.68849 -0.28273 0.20312 -0.10652 156 3PZ -0.22960 0.50895 -1.04833 0.55619 -0.09391 157 4XX -0.00666 0.00531 -0.02036 0.00363 -0.02002 158 4YY 0.00563 -0.00351 0.01067 0.00337 0.01419 159 4ZZ 0.00345 -0.00437 0.00398 0.00728 0.01806 160 4XY 0.01228 -0.00955 -0.00550 0.01056 -0.01009 161 4XZ 0.00035 0.00555 -0.01042 0.01160 -0.01353 162 4YZ -0.00357 -0.00917 -0.01782 0.00587 -0.01886 163 17 H 1S 0.02444 -0.05842 0.00381 0.02505 -0.08667 164 2S -0.09591 0.19492 0.20915 -0.05106 0.10659 165 18 C 1S -0.01817 0.04885 0.03264 -0.03232 -0.00385 166 2S 0.01967 -0.02653 -0.02570 0.02850 -0.16961 167 2PX -0.02314 0.05909 -0.16492 0.05335 -0.12859 168 2PY -0.09309 0.19691 -0.15458 -0.00839 -0.11684 169 2PZ 0.01060 -0.03744 -0.09690 0.10199 -0.07681 170 3S 0.67437 -1.76892 -1.20227 0.89601 0.16769 171 3PX -0.10112 0.08334 -1.34888 0.68662 0.14384 172 3PY -0.89431 2.07368 -0.59365 0.06522 0.19072 173 3PZ -0.01295 -0.03511 -0.91199 0.45676 0.11485 174 4XX 0.00712 -0.01366 0.01145 0.00298 -0.01490 175 4YY -0.00718 0.01527 -0.01448 -0.00897 -0.00596 176 4ZZ 0.00125 0.00069 -0.00033 -0.00133 -0.01772 177 4XY 0.00038 -0.00243 -0.00160 -0.00089 0.00378 178 4XZ 0.00630 -0.00716 0.00040 -0.01268 -0.03293 179 4YZ -0.00069 -0.00360 -0.00179 -0.00152 -0.00801 180 19 H 1S 0.01527 0.00435 0.02459 -0.05763 -0.06674 181 2S 0.20451 -0.48713 -0.40587 0.28722 0.01464 182 20 C 1S -0.00017 0.01702 0.03390 -0.02705 -0.00951 183 2S -0.02659 -0.00244 0.00204 -0.01386 0.02310 184 2PX 0.03572 -0.07216 0.08026 -0.15255 0.27906 185 2PY 0.00623 -0.10129 0.00164 -0.03396 0.10419 186 2PZ 0.05914 -0.19762 0.14164 -0.04537 0.08926 187 3S 0.01842 -0.38565 -1.38108 0.87155 0.07101 188 3PX 0.15112 -0.40541 1.13148 -0.42536 -0.26919 189 3PY 0.23214 -0.68848 -0.28284 0.20324 0.10678 190 3PZ 0.22960 -0.50893 1.04837 -0.55617 -0.09442 191 4XX 0.00666 -0.00532 0.02036 -0.00361 -0.02002 192 4YY -0.00563 0.00351 -0.01067 -0.00337 0.01418 193 4ZZ -0.00345 0.00437 -0.00398 -0.00730 0.01805 194 4XY 0.01228 -0.00955 -0.00550 0.01055 0.01010 195 4XZ -0.00034 -0.00555 0.01042 -0.01158 -0.01354 196 4YZ -0.00358 -0.00917 -0.01782 0.00585 0.01887 197 21 H 1S -0.02440 0.05842 -0.00380 -0.02490 -0.08672 198 2S 0.09581 -0.19493 -0.20916 0.05100 0.10662 199 22 C 1S 0.01816 -0.04885 -0.03264 0.03233 -0.00382 200 2S -0.01964 0.02654 0.02572 -0.02825 -0.16965 201 2PX 0.02315 -0.05906 0.16491 -0.05323 -0.12863 202 2PY -0.09309 0.19692 -0.15458 -0.00847 0.11683 203 2PZ -0.01059 0.03743 0.09690 -0.10195 -0.07690 204 3S -0.67429 1.76888 1.20241 -0.89639 0.16692 205 3PX 0.10112 -0.08315 1.34893 -0.68681 0.14327 206 3PY -0.89435 2.07370 -0.59378 0.06541 -0.19069 207 3PZ 0.01306 0.03502 0.91204 -0.45687 0.11446 208 4XX -0.00712 0.01366 -0.01145 -0.00296 -0.01491 209 4YY 0.00718 -0.01527 0.01449 0.00899 -0.00595 210 4ZZ -0.00125 -0.00070 0.00033 0.00134 -0.01772 211 4XY 0.00039 -0.00244 -0.00159 -0.00088 -0.00378 212 4XZ -0.00630 0.00716 -0.00039 0.01272 -0.03292 213 4YZ -0.00069 -0.00360 -0.00179 -0.00152 0.00801 214 23 H 1S -0.01525 -0.00434 -0.02458 0.05775 -0.06668 215 2S -0.20448 0.48713 0.40589 -0.28726 0.01439 76 77 78 79 80 V V V V V Eigenvalues -- 0.47957 0.49606 0.52000 0.52127 0.53035 1 1 C 1S 0.01114 0.00684 0.01322 0.01835 0.00341 2 2S -0.04058 -0.13561 -0.13354 -0.21688 -0.03360 3 2PX 0.44440 -0.25138 0.02035 -0.00475 0.07005 4 2PY 0.01866 -0.07238 -0.10018 -0.15217 -0.06162 5 2PZ 0.28987 0.29613 0.22007 -0.04778 0.06357 6 3S -0.14328 0.21062 0.23975 0.67858 0.06311 7 3PX 1.60196 0.24907 0.00672 0.17272 0.59104 8 3PY -0.09854 -0.06898 -0.00451 0.13534 -0.30542 9 3PZ 1.18817 -0.23449 -0.18658 0.15259 0.24665 10 4XX 0.00661 -0.02112 0.00002 0.01239 -0.01101 11 4YY 0.00099 0.00983 -0.00524 -0.01159 0.00063 12 4ZZ -0.00791 -0.00709 -0.00209 -0.00454 0.00432 13 4XY -0.02187 0.01601 -0.03584 0.01540 -0.00075 14 4XZ -0.00238 -0.01241 0.01047 0.02479 0.00453 15 4YZ -0.01226 0.00772 -0.02932 0.01223 -0.00895 16 2 C 1S -0.02359 0.00360 -0.03034 -0.01059 -0.01650 17 2S 0.12512 -0.10267 -0.12865 -0.02981 -0.14672 18 2PX 0.10254 -0.23629 0.16707 0.13905 0.21558 19 2PY -0.12468 0.01974 -0.37941 0.03117 -0.01392 20 2PZ 0.12852 0.11514 0.19068 -0.02910 -0.09006 21 3S -0.37732 0.09671 0.09958 0.20429 0.74151 22 3PX 1.23506 0.25604 -0.22580 -0.23079 -0.09321 23 3PY -2.04935 -0.04360 0.45649 -0.16134 -0.40183 24 3PZ 0.42197 -0.06545 -0.25028 -0.04159 0.50124 25 4XX -0.00446 0.00080 0.01889 -0.01469 -0.00896 26 4YY -0.00839 -0.00576 -0.06536 0.01120 -0.01299 27 4ZZ 0.01301 -0.01308 0.00186 -0.01348 -0.01464 28 4XY 0.01430 0.00147 0.02094 0.02042 -0.00518 29 4XZ -0.01654 -0.01242 -0.03084 -0.02459 -0.02123 30 4YZ 0.00693 -0.00650 -0.00316 -0.01121 0.00641 31 3 C 1S 0.02359 0.00361 -0.03034 -0.01058 0.01648 32 2S -0.12513 -0.10269 -0.12878 -0.02989 0.14689 33 2PX -0.10258 -0.23631 0.16719 0.13909 -0.21536 34 2PY -0.12467 -0.01976 0.37941 -0.03109 -0.01364 35 2PZ -0.12858 0.11514 0.19062 -0.02915 0.09038 36 3S 0.37720 0.09669 0.09986 0.20426 -0.74183 37 3PX -1.23528 0.25579 -0.22612 -0.23085 0.09295 38 3PY -2.04931 0.04320 -0.45624 0.16175 -0.40217 39 3PZ -0.42200 -0.06558 -0.25005 -0.04138 -0.50159 40 4XX 0.00446 0.00080 0.01888 -0.01470 0.00897 41 4YY 0.00838 -0.00576 -0.06536 0.01121 0.01298 42 4ZZ -0.01300 -0.01308 0.00184 -0.01349 0.01463 43 4XY 0.01430 -0.00147 -0.02095 -0.02042 -0.00518 44 4XZ 0.01655 -0.01242 -0.03085 -0.02459 0.02121 45 4YZ 0.00692 0.00651 0.00316 0.01121 0.00641 46 4 C 1S -0.01114 0.00684 0.01321 0.01835 -0.00339 47 2S 0.04052 -0.13562 -0.13351 -0.21680 0.03359 48 2PX -0.44433 -0.25147 0.02037 -0.00471 -0.07005 49 2PY 0.01869 0.07240 0.10020 0.15218 -0.06149 50 2PZ -0.28999 0.29605 0.22006 -0.04773 -0.06340 51 3S 0.14344 0.21064 0.23989 0.67851 -0.06276 52 3PX -1.60205 0.24872 0.00695 0.17297 -0.59108 53 3PY -0.09843 0.06892 0.00446 -0.13554 -0.30550 54 3PZ -1.18818 -0.23473 -0.18651 0.15270 -0.24679 55 4XX -0.00662 -0.02112 0.00003 0.01240 0.01106 56 4YY -0.00098 0.00984 -0.00525 -0.01160 -0.00065 57 4ZZ 0.00790 -0.00709 -0.00208 -0.00453 -0.00431 58 4XY -0.02186 -0.01601 0.03583 -0.01541 -0.00074 59 4XZ 0.00237 -0.01241 0.01048 0.02479 -0.00446 60 4YZ -0.01226 -0.00772 0.02932 -0.01224 -0.00894 61 5 C 1S -0.01834 -0.00974 0.01024 -0.02310 0.00931 62 2S 0.06067 -0.16645 -0.01663 -0.14060 0.01794 63 2PX -0.12337 -0.21471 0.03125 -0.24428 -0.04824 64 2PY 0.09223 0.18319 -0.20405 0.30722 0.06274 65 2PZ -0.08875 0.22692 0.15670 -0.06038 0.02336 66 3S -0.89123 0.07211 0.11599 -0.22669 -0.62443 67 3PX -0.75156 0.19747 -0.07340 0.37974 -0.04653 68 3PY 2.36035 -0.30133 0.33795 -0.56304 0.89438 69 3PZ -0.64974 -0.11201 -0.14189 0.16819 -0.18439 70 4XX -0.00299 0.00553 -0.01849 -0.00879 0.00006 71 4YY -0.01882 -0.04271 0.03064 -0.04928 0.00545 72 4ZZ 0.00140 0.00010 -0.01580 0.00688 0.00060 73 4XY 0.00876 0.01625 -0.00520 0.00855 0.00135 74 4XZ -0.02187 -0.00898 -0.01301 -0.03870 0.00346 75 4YZ 0.00810 0.00215 -0.00776 -0.00343 0.00326 76 6 C 1S 0.01834 -0.00973 0.01024 -0.02311 -0.00932 77 2S -0.06070 -0.16648 -0.01663 -0.14060 -0.01787 78 2PX 0.12344 -0.21468 0.03124 -0.24431 0.04799 79 2PY 0.09223 -0.18317 0.20402 -0.30718 0.06268 80 2PZ 0.08876 0.22696 0.15673 -0.06040 -0.02341 81 3S 0.89127 0.07230 0.11600 -0.22653 0.62432 82 3PX 0.75169 0.19765 -0.07352 0.37960 0.04688 83 3PY 2.36025 0.30182 -0.33815 0.56285 0.89444 84 3PZ 0.64982 -0.11187 -0.14207 0.16803 0.18455 85 4XX 0.00299 0.00552 -0.01849 -0.00879 -0.00009 86 4YY 0.01882 -0.04270 0.03064 -0.04929 -0.00544 87 4ZZ -0.00140 0.00010 -0.01580 0.00689 -0.00060 88 4XY 0.00876 -0.01625 0.00521 -0.00855 0.00137 89 4XZ 0.02187 -0.00897 -0.01301 -0.03871 -0.00349 90 4YZ 0.00810 -0.00216 0.00776 0.00343 0.00328 91 7 H 1S -0.03968 -0.05550 -0.14543 -0.10873 -0.04496 92 2S -0.04944 0.01690 -0.14436 -0.11334 -0.00716 93 8 H 1S 0.03974 -0.05549 -0.14544 -0.10873 0.04479 94 2S 0.04939 0.01690 -0.14442 -0.11338 0.00719 95 9 H 1S -0.07182 -0.01984 -0.02632 -0.16655 0.02043 96 2S -0.09596 -0.05749 0.04021 0.01180 -0.12675 97 10 H 1S 0.07185 -0.01982 -0.02632 -0.16658 -0.02063 98 2S 0.09594 -0.05749 0.04021 0.01184 0.12684 99 11 O 1S 0.00304 0.00222 0.00358 0.00289 -0.00981 100 2S -0.01809 0.02892 0.00891 0.00425 -0.00296 101 2PX -0.01883 0.04166 -0.13032 0.07608 0.00415 102 2PY 0.01830 -0.03478 -0.00447 -0.00599 -0.00004 103 2PZ -0.00852 0.05004 -0.08250 0.03592 -0.00764 104 3S 0.04302 -0.16502 -0.10970 -0.09493 0.27031 105 3PX 0.25884 -0.00893 -0.01662 -0.02148 0.06723 106 3PY 0.00266 0.06097 0.05871 0.07130 -0.11465 107 3PZ 0.18950 0.01962 -0.00345 -0.01279 0.05371 108 4XX -0.00037 0.01646 0.00358 0.00879 -0.00890 109 4YY -0.00155 -0.00427 0.00142 0.00339 -0.00494 110 4ZZ -0.00303 0.01472 0.01067 -0.00241 -0.00865 111 4XY 0.01525 0.01864 -0.01307 0.00862 -0.00026 112 4XZ 0.00184 -0.00655 -0.00007 -0.00270 -0.00088 113 4YZ 0.00836 -0.01373 -0.02271 0.00716 0.00197 114 12 O 1S -0.00304 0.00222 0.00358 0.00289 0.00981 115 2S 0.01809 0.02892 0.00891 0.00425 0.00300 116 2PX 0.01884 0.04166 -0.13032 0.07608 -0.00421 117 2PY 0.01831 0.03477 0.00450 0.00602 -0.00007 118 2PZ 0.00851 0.05004 -0.08250 0.03591 0.00761 119 3S -0.04305 -0.16505 -0.10967 -0.09505 -0.27034 120 3PX -0.25884 -0.00900 -0.01660 -0.02145 -0.06724 121 3PY 0.00266 -0.06098 -0.05868 -0.07134 -0.11464 122 3PZ -0.18949 0.01958 -0.00344 -0.01277 -0.05371 123 4XX 0.00037 0.01646 0.00358 0.00880 0.00890 124 4YY 0.00155 -0.00426 0.00141 0.00338 0.00496 125 4ZZ 0.00303 0.01472 0.01067 -0.00240 0.00866 126 4XY 0.01526 -0.01864 0.01307 -0.00862 -0.00026 127 4XZ -0.00184 -0.00654 -0.00007 -0.00270 0.00088 128 4YZ 0.00836 0.01373 0.02271 -0.00716 0.00198 129 13 C 1S -0.00001 0.01619 -0.00020 -0.01260 -0.00001 130 2S -0.00002 0.06676 -0.02805 -0.06185 0.00007 131 2PX -0.00001 0.01742 -0.01291 0.14519 0.00014 132 2PY -0.01464 0.00001 -0.00019 -0.00010 0.62145 133 2PZ 0.00004 -0.12432 0.09066 0.19728 -0.00004 134 3S 0.00011 -0.56109 0.13013 0.69596 0.00002 135 3PX 0.00003 0.10388 -0.18385 -0.37532 -0.00052 136 3PY 0.07198 -0.00001 0.00023 0.00011 -0.73911 137 3PZ -0.00013 0.57853 -0.26258 -0.65159 -0.00027 138 4XX 0.00000 -0.01144 0.01735 0.00098 0.00003 139 4YY 0.00000 0.01283 -0.01318 0.03408 -0.00002 140 4ZZ 0.00000 0.01190 0.00056 -0.02602 0.00000 141 4XY 0.00180 0.00000 -0.00001 0.00000 0.00888 142 4XZ -0.00001 0.03669 0.00184 -0.01394 0.00001 143 4YZ -0.00675 0.00000 0.00000 0.00000 0.00431 144 14 H 1S -0.00003 0.02163 0.08594 -0.05009 0.00013 145 2S -0.00004 0.06033 0.18736 0.12359 0.00028 146 15 H 1S 0.00003 -0.10304 -0.03406 -0.05259 0.00001 147 2S 0.00001 0.06018 -0.03614 0.01232 0.00004 148 16 C 1S 0.00057 -0.01828 0.01356 0.01276 0.02846 149 2S 0.01500 -0.02348 -0.15879 -0.07239 0.02629 150 2PX 0.14510 0.00575 0.11359 0.05435 -0.28200 151 2PY -0.03023 -0.01087 0.03543 -0.11421 0.08105 152 2PZ -0.08115 0.14885 0.02522 -0.01894 0.20001 153 3S -0.02370 0.44904 -0.17487 -0.42919 0.20439 154 3PX -0.26026 -0.01984 -0.02371 0.04678 0.60844 155 3PY 0.06753 -0.36617 0.20857 0.60685 -0.17608 156 3PZ 0.05651 -0.30541 0.08193 0.15398 -0.30731 157 4XX -0.00716 -0.02606 -0.00607 0.02800 0.00137 158 4YY 0.00480 0.01984 -0.00835 -0.06727 0.04393 159 4ZZ 0.00668 -0.00637 0.00086 0.02507 -0.00855 160 4XY -0.00731 -0.00839 -0.01064 0.00264 0.00846 161 4XZ -0.00433 -0.01227 -0.02612 0.00001 0.05423 162 4YZ 0.00801 -0.00935 0.01766 0.00168 -0.03806 163 17 H 1S 0.00426 0.00504 0.03758 -0.15821 0.23605 164 2S -0.01278 0.13301 -0.10651 -0.10737 0.00908 165 18 C 1S 0.00331 0.00716 -0.01242 -0.01463 -0.00023 166 2S -0.04592 0.08238 -0.30232 -0.26108 0.14944 167 2PX -0.03545 -0.11309 -0.06318 0.16299 0.01963 168 2PY -0.07087 -0.16156 0.09277 0.15398 0.16733 169 2PZ -0.00604 -0.09434 0.07043 0.02843 0.21537 170 3S -0.16936 -0.25497 0.47146 0.50735 -0.06567 171 3PX -0.13103 0.01207 0.15450 -0.05066 -0.00137 172 3PY 0.16299 0.23278 -0.05858 -0.21000 -0.13835 173 3PZ -0.05559 0.08054 0.01819 -0.01349 -0.03457 174 4XX 0.01100 -0.00718 -0.01185 -0.01216 -0.01336 175 4YY -0.01698 0.03186 -0.04511 -0.05413 0.03787 176 4ZZ -0.00777 -0.00339 -0.00928 0.00064 0.01129 177 4XY -0.00264 -0.00907 -0.00671 0.01823 0.00106 178 4XZ -0.01661 0.00857 -0.04423 -0.03805 0.01693 179 4YZ -0.00016 -0.00927 -0.00045 0.02310 0.00379 180 19 H 1S -0.05440 0.09151 -0.10133 -0.24063 0.06348 181 2S -0.07291 -0.05231 0.02565 0.08175 0.07408 182 20 C 1S -0.00057 -0.01828 0.01357 0.01277 -0.02841 183 2S -0.01499 -0.02348 -0.15876 -0.07238 -0.02637 184 2PX -0.14520 0.00575 0.11336 0.05421 0.28201 185 2PY -0.03020 0.01086 -0.03553 0.11418 0.08084 186 2PZ 0.08109 0.14885 0.02535 -0.01883 -0.19991 187 3S 0.02360 0.44902 -0.17471 -0.42898 -0.20497 188 3PX 0.26034 -0.01981 -0.02327 0.04690 -0.60801 189 3PY 0.06743 0.36620 -0.20836 -0.60678 -0.17644 190 3PZ -0.05641 -0.30542 0.08170 0.15378 0.30732 191 4XX 0.00717 -0.02606 -0.00606 0.02800 -0.00137 192 4YY -0.00481 0.01983 -0.00832 -0.06725 -0.04390 193 4ZZ -0.00668 -0.00637 0.00086 0.02506 0.00854 194 4XY -0.00732 0.00839 0.01064 -0.00266 0.00841 195 4XZ 0.00434 -0.01227 -0.02608 0.00002 -0.05421 196 4YZ 0.00801 0.00935 -0.01763 -0.00166 -0.03808 197 21 H 1S -0.00428 0.00504 0.03776 -0.15816 -0.23569 198 2S 0.01281 0.13302 -0.10651 -0.10735 -0.00952 199 22 C 1S -0.00330 0.00716 -0.01242 -0.01463 0.00019 200 2S 0.04597 0.08238 -0.30220 -0.26105 -0.14963 201 2PX 0.03550 -0.11306 -0.06315 0.16294 -0.01953 202 2PY -0.07091 0.16156 -0.09289 -0.15404 0.16689 203 2PZ 0.00606 -0.09435 0.07057 0.02850 -0.21513 204 3S 0.16933 -0.25498 0.47134 0.50723 0.06617 205 3PX 0.13100 0.01207 0.15448 -0.05071 0.00151 206 3PY 0.16307 -0.23278 0.05865 0.21004 -0.13783 207 3PZ 0.05552 0.08056 0.01816 -0.01360 0.03459 208 4XX -0.01100 -0.00717 -0.01186 -0.01217 0.01335 209 4YY 0.01698 0.03186 -0.04508 -0.05411 -0.03795 210 4ZZ 0.00777 -0.00339 -0.00927 0.00065 -0.01127 211 4XY -0.00264 0.00907 0.00670 -0.01823 0.00108 212 4XZ 0.01663 0.00857 -0.04421 -0.03804 -0.01696 213 4YZ -0.00017 0.00927 0.00045 -0.02310 0.00383 214 23 H 1S 0.05439 0.09152 -0.10126 -0.24060 -0.06346 215 2S 0.07293 -0.05230 0.02569 0.08171 -0.07404 81 82 83 84 85 V V V V V Eigenvalues -- 0.53640 0.55467 0.57275 0.57829 0.58670 1 1 C 1S -0.01711 0.01238 0.00732 0.00302 0.00398 2 2S -0.12939 -0.10140 -0.03690 0.04152 0.01111 3 2PX 0.03358 0.00502 0.18105 -0.13038 0.08058 4 2PY 0.03235 -0.08958 0.10778 -0.10892 -0.07211 5 2PZ -0.02842 -0.11368 0.02268 0.32968 0.06547 6 3S -0.04488 0.34977 -0.11527 0.07153 0.36342 7 3PX -0.03651 0.14929 -0.40482 0.42660 -0.29178 8 3PY 0.00871 -0.09794 0.27559 -0.44784 0.01443 9 3PZ 0.01279 0.22417 -0.03133 -0.31719 -0.23193 10 4XX -0.04662 0.00583 0.01159 0.00109 0.02564 11 4YY 0.00626 -0.00279 -0.00271 0.00368 -0.00626 12 4ZZ -0.01326 0.00322 -0.01608 0.01142 0.00242 13 4XY -0.00703 -0.00066 -0.00090 -0.00411 0.01353 14 4XZ -0.05398 0.01352 -0.00450 0.01268 0.01911 15 4YZ -0.00520 0.00159 -0.00335 -0.00208 0.00532 16 2 C 1S 0.00612 -0.00891 -0.00495 -0.02743 -0.00586 17 2S -0.21138 -0.02573 0.10150 0.03085 -0.11729 18 2PX -0.08964 0.06494 -0.13452 0.06633 -0.13960 19 2PY 0.06224 -0.13921 -0.03153 -0.02054 -0.11833 20 2PZ -0.18175 -0.00070 0.14291 -0.01692 0.22125 21 3S 0.32488 0.11980 -0.37868 0.71401 -0.27100 22 3PX -0.00299 0.01947 0.11200 -0.07048 0.11346 23 3PY -0.12366 0.12335 0.08033 0.22747 0.30688 24 3PZ 0.12464 -0.05085 -0.33012 0.35088 -0.36028 25 4XX -0.00115 0.01289 0.00231 -0.00335 -0.02528 26 4YY -0.02606 -0.01659 0.01263 0.00232 -0.02518 27 4ZZ 0.00249 0.00426 -0.01011 -0.00790 0.01363 28 4XY 0.02575 -0.00418 0.01141 -0.00144 -0.02190 29 4XZ 0.00366 -0.01554 -0.00730 -0.00390 -0.05581 30 4YZ 0.00076 -0.00580 -0.01772 -0.00363 -0.00720 31 3 C 1S 0.00615 -0.00890 -0.00495 0.02743 -0.00587 32 2S -0.21125 -0.02570 0.10144 -0.03088 -0.11724 33 2PX -0.08988 0.06489 -0.13455 -0.06634 -0.13957 34 2PY -0.06217 0.13922 0.03164 -0.02056 0.11818 35 2PZ -0.18167 -0.00067 0.14294 0.01693 0.22127 36 3S 0.32390 0.11958 -0.37850 -0.71397 -0.27150 37 3PX -0.00280 0.01947 0.11209 0.07052 0.11319 38 3PY 0.12350 -0.12340 -0.08034 0.22757 -0.30668 39 3PZ 0.12413 -0.05099 -0.32992 -0.35098 -0.36071 40 4XX -0.00114 0.01289 0.00229 0.00335 -0.02526 41 4YY -0.02602 -0.01659 0.01265 -0.00231 -0.02522 42 4ZZ 0.00250 0.00426 -0.01011 0.00789 0.01364 43 4XY -0.02576 0.00418 -0.01141 -0.00145 0.02190 44 4XZ 0.00368 -0.01553 -0.00730 0.00388 -0.05582 45 4YZ -0.00076 0.00581 0.01772 -0.00362 0.00721 46 4 C 1S -0.01711 0.01238 0.00732 -0.00301 0.00398 47 2S -0.12931 -0.10139 -0.03683 -0.04155 0.01101 48 2PX 0.03355 0.00502 0.18104 0.13046 0.08060 49 2PY -0.03243 0.08956 -0.10773 -0.10896 0.07209 50 2PZ -0.02848 -0.11369 0.02276 -0.32967 0.06540 51 3S -0.04503 0.34978 -0.11529 -0.07160 0.36377 52 3PX -0.03702 0.14918 -0.40467 -0.42674 -0.29201 53 3PY -0.00923 0.09779 -0.27550 -0.44796 -0.01466 54 3PZ 0.01265 0.22412 -0.03136 0.31722 -0.23193 55 4XX -0.04660 0.00584 0.01160 -0.00109 0.02563 56 4YY 0.00624 -0.00279 -0.00273 -0.00368 -0.00624 57 4ZZ -0.01326 0.00322 -0.01608 -0.01142 0.00241 58 4XY 0.00703 0.00066 0.00090 -0.00411 -0.01353 59 4XZ -0.05398 0.01352 -0.00449 -0.01268 0.01911 60 4YZ 0.00519 -0.00160 0.00335 -0.00207 -0.00532 61 5 C 1S 0.01380 -0.01075 0.01177 0.01085 0.00045 62 2S -0.09146 -0.08928 0.14400 -0.02387 0.18053 63 2PX 0.19084 0.02476 -0.01920 0.17964 0.13818 64 2PY -0.13217 0.08971 -0.06710 0.01980 0.07868 65 2PZ 0.18991 -0.18617 0.04184 -0.23422 -0.44522 66 3S 0.13723 -0.07293 -0.03081 -0.74361 -0.13820 67 3PX -0.21891 0.06047 0.03879 -0.09600 -0.13430 68 3PY 0.19742 -0.19896 0.18135 0.74017 -0.08570 69 3PZ -0.21783 0.21781 -0.06169 0.25988 0.45823 70 4XX 0.00975 -0.01366 0.01074 -0.01225 0.00182 71 4YY -0.00134 -0.01872 0.02210 -0.00808 0.01349 72 4ZZ -0.00790 0.00213 0.00868 0.00862 0.02576 73 4XY 0.01937 -0.00462 0.00507 0.01354 -0.01572 74 4XZ 0.01827 -0.02750 0.03365 0.00312 0.02678 75 4YZ 0.01010 0.01091 0.00130 -0.00441 0.03239 76 6 C 1S 0.01379 -0.01076 0.01177 -0.01084 0.00045 77 2S -0.09148 -0.08929 0.14400 0.02393 0.18051 78 2PX 0.19088 0.02477 -0.01916 -0.17965 0.13816 79 2PY 0.13223 -0.08969 0.06710 0.01979 -0.07868 80 2PZ 0.18990 -0.18619 0.04181 0.23422 -0.44518 81 3S 0.13806 -0.07273 -0.03098 0.74352 -0.13788 82 3PX -0.21901 0.06045 0.03868 0.09608 -0.13431 83 3PY -0.19652 0.19914 -0.18163 0.74018 0.08598 84 3PZ -0.21776 0.21782 -0.06173 -0.25985 0.45819 85 4XX 0.00974 -0.01366 0.01074 0.01226 0.00182 86 4YY -0.00135 -0.01872 0.02209 0.00808 0.01350 87 4ZZ -0.00791 0.00213 0.00868 -0.00861 0.02575 88 4XY -0.01937 0.00462 -0.00507 0.01353 0.01573 89 4XZ 0.01826 -0.02751 0.03365 -0.00311 0.02679 90 4YZ -0.01010 -0.01091 -0.00131 -0.00441 -0.03239 91 7 H 1S 0.05490 -0.08219 -0.12658 -0.09053 -0.17656 92 2S -0.16098 -0.03891 -0.03382 0.05015 0.10940 93 8 H 1S 0.05496 -0.08217 -0.12654 0.09044 -0.17666 94 2S -0.16102 -0.03895 -0.03373 -0.05019 0.10925 95 9 H 1S 0.16020 -0.11738 0.12794 0.01622 0.05298 96 2S -0.06170 0.00380 -0.07023 -0.18841 -0.03586 97 10 H 1S 0.16015 -0.11739 0.12793 -0.01617 0.05300 98 2S -0.06152 0.00384 -0.07026 0.18840 -0.03581 99 11 O 1S 0.00182 0.00564 -0.01637 -0.01346 0.00335 100 2S -0.03130 0.01735 0.02929 0.02113 0.02645 101 2PX 0.00160 -0.01152 0.06048 0.04764 0.06691 102 2PY -0.02865 -0.00897 -0.02619 -0.02035 0.01173 103 2PZ -0.01379 -0.02839 -0.01801 -0.05792 0.02704 104 3S 0.02817 -0.19376 0.28693 0.34129 -0.12155 105 3PX -0.00901 -0.01361 -0.00886 0.01375 0.03779 106 3PY 0.01402 0.09222 -0.16826 -0.15742 0.05705 107 3PZ 0.00193 -0.03025 0.02864 0.00704 0.03289 108 4XX -0.00224 0.00567 -0.00173 -0.00667 -0.00319 109 4YY -0.01816 0.00845 -0.00245 0.00271 0.01838 110 4ZZ -0.00393 0.01123 -0.00569 0.00079 0.01651 111 4XY -0.00486 -0.00080 -0.01162 -0.00783 0.00267 112 4XZ -0.00635 0.00004 -0.00212 0.00585 0.00166 113 4YZ 0.00363 0.00622 -0.00187 0.01988 -0.00236 114 12 O 1S 0.00184 0.00565 -0.01638 0.01345 0.00335 115 2S -0.03130 0.01735 0.02928 -0.02113 0.02648 116 2PX 0.00158 -0.01153 0.06052 -0.04759 0.06687 117 2PY 0.02866 0.00897 0.02623 -0.02034 -0.01176 118 2PZ -0.01378 -0.02839 -0.01805 0.05793 0.02705 119 3S 0.02772 -0.19387 0.28702 -0.34113 -0.12166 120 3PX -0.00905 -0.01362 -0.00885 -0.01378 0.03777 121 3PY -0.01420 -0.09226 0.16829 -0.15734 -0.05706 122 3PZ 0.00188 -0.03027 0.02865 -0.00703 0.03287 123 4XX -0.00222 0.00568 -0.00173 0.00667 -0.00319 124 4YY -0.01816 0.00845 -0.00247 -0.00271 0.01839 125 4ZZ -0.00392 0.01124 -0.00569 -0.00079 0.01652 126 4XY 0.00486 0.00080 0.01162 -0.00783 -0.00267 127 4XZ -0.00635 0.00004 -0.00213 -0.00584 0.00166 128 4YZ -0.00362 -0.00622 0.00186 0.01988 0.00237 129 13 C 1S 0.01050 -0.00779 -0.02261 0.00000 0.00229 130 2S -0.16702 0.04537 0.16711 -0.00005 -0.01166 131 2PX -0.13139 -0.15326 -0.12073 0.00004 0.02385 132 2PY 0.00035 0.00010 -0.00002 -0.29797 0.00001 133 2PZ 0.16878 -0.11598 -0.57272 0.00002 0.23439 134 3S 0.36955 -0.18384 0.06595 0.00023 -0.23308 135 3PX 0.44275 0.74035 -0.14753 -0.00019 0.30269 136 3PY -0.00043 -0.00014 0.00003 0.28591 0.00000 137 3PZ 0.05460 0.42646 0.82382 -0.00015 -0.02103 138 4XX -0.03242 -0.06741 -0.01378 0.00001 -0.00035 139 4YY 0.03722 0.02016 0.03757 0.00000 0.00157 140 4ZZ -0.01798 0.03562 -0.02435 -0.00001 -0.01116 141 4XY 0.00001 0.00001 0.00001 -0.00157 -0.00001 142 4XZ -0.01577 -0.04762 0.02081 0.00001 0.00300 143 4YZ 0.00000 0.00000 0.00001 0.00063 -0.00001 144 14 H 1S -0.13342 -0.31964 -0.13603 0.00004 0.02589 145 2S -0.27507 -0.29700 0.07743 0.00005 -0.32326 146 15 H 1S -0.10088 0.12783 -0.14438 -0.00001 -0.01463 147 2S -0.05050 -0.03043 -0.08026 0.00002 0.13895 148 16 C 1S -0.02913 -0.01518 0.03251 -0.04738 -0.02599 149 2S -0.03421 0.01767 -0.12911 0.16026 -0.09108 150 2PX 0.06942 -0.11411 -0.21536 -0.30674 0.00149 151 2PY -0.16976 -0.01788 0.04470 -0.04802 0.00470 152 2PZ -0.03326 0.01637 0.19123 -0.14993 0.07845 153 3S 0.20794 0.39374 0.25266 0.78152 0.48618 154 3PX -0.30320 -0.23303 0.60220 -0.11294 -0.06143 155 3PY 0.09783 -0.30711 0.17145 -0.49426 -0.35589 156 3PZ 0.04196 0.03455 -0.37144 -0.28346 -0.22727 157 4XX 0.00765 0.01574 0.00432 0.01392 -0.01807 158 4YY -0.06465 -0.00272 -0.00263 -0.00576 -0.01757 159 4ZZ 0.02503 -0.00981 0.00969 -0.01247 0.00132 160 4XY -0.02863 -0.04567 0.00457 -0.00489 -0.01164 161 4XZ -0.02341 -0.00040 0.04513 -0.01815 -0.02239 162 4YZ -0.01521 -0.01897 -0.05149 0.00076 0.01358 163 17 H 1S -0.32269 -0.14168 -0.06473 -0.08804 -0.03448 164 2S 0.16190 0.20888 -0.12790 0.26066 0.15821 165 18 C 1S 0.00925 0.01320 -0.02652 0.08124 0.01227 166 2S -0.14156 0.14221 -0.00123 -0.10010 -0.04303 167 2PX 0.03437 -0.35599 0.17162 -0.07556 0.10597 168 2PY -0.20638 -0.22902 0.12298 0.18678 -0.13933 169 2PZ -0.19958 0.30810 0.09055 -0.06063 -0.27158 170 3S 0.08564 -0.28948 0.16801 -1.26295 -0.12601 171 3PX -0.11744 0.18710 -0.09902 -0.80305 -0.30505 172 3PY 0.24788 0.31388 -0.16874 0.36674 0.25285 173 3PZ 0.05732 -0.39185 0.12667 -0.61186 0.15673 174 4XX -0.00836 -0.00619 -0.02342 0.00141 0.00332 175 4YY 0.00533 0.05102 -0.00462 0.04181 0.01133 176 4ZZ -0.02242 -0.00498 -0.00123 -0.00580 -0.01730 177 4XY 0.02588 0.03964 0.03266 0.00092 -0.02381 178 4XZ -0.01667 0.00787 -0.02785 0.05674 -0.00448 179 4YZ 0.04520 0.01412 0.01938 0.00052 0.01430 180 19 H 1S -0.18831 -0.06760 -0.22954 0.23862 0.03397 181 2S 0.03551 0.00504 0.23505 -0.59795 -0.15157 182 20 C 1S -0.02917 -0.01519 0.03251 0.04738 -0.02599 183 2S -0.03427 0.01766 -0.12908 -0.16025 -0.09103 184 2PX 0.06975 -0.11403 -0.21548 0.30666 0.00156 185 2PY 0.16982 0.01790 -0.04462 -0.04798 -0.00474 186 2PZ -0.03343 0.01631 0.19136 0.14999 0.07829 187 3S 0.20779 0.39376 0.25252 -0.78189 0.48620 188 3PX -0.30395 -0.23321 0.60233 0.11312 -0.06152 189 3PY -0.09794 0.30715 -0.17171 -0.49465 0.35609 190 3PZ 0.04224 0.03460 -0.37158 0.28343 -0.22711 191 4XX 0.00765 0.01575 0.00432 -0.01391 -0.01807 192 4YY -0.06470 -0.00274 -0.00262 0.00575 -0.01756 193 4ZZ 0.02504 -0.00982 0.00967 0.01246 0.00132 194 4XY 0.02863 0.04566 -0.00457 -0.00491 0.01164 195 4XZ -0.02348 -0.00041 0.04512 0.01814 -0.02238 196 4YZ 0.01518 0.01896 0.05150 0.00076 -0.01359 197 21 H 1S -0.32295 -0.14172 -0.06478 0.08802 -0.03443 198 2S 0.16188 0.20886 -0.12789 -0.26081 0.15829 199 22 C 1S 0.00924 0.01321 -0.02652 -0.08124 0.01228 200 2S -0.14174 0.14218 -0.00125 0.10007 -0.04300 201 2PX 0.03435 -0.35596 0.17148 0.07548 0.10609 202 2PY 0.20658 0.22910 -0.12297 0.18672 0.13921 203 2PZ -0.19983 0.30804 0.09062 0.06071 -0.27164 204 3S 0.08568 -0.28960 0.16826 1.26316 -0.12627 205 3PX -0.11747 0.18699 -0.09881 0.80331 -0.30526 206 3PY -0.24801 -0.31398 0.16885 0.36682 -0.25287 207 3PZ 0.05737 -0.39189 0.12665 0.61184 0.15674 208 4XX -0.00836 -0.00619 -0.02344 -0.00143 0.00333 209 4YY 0.00528 0.05101 -0.00462 -0.04182 0.01135 210 4ZZ -0.02243 -0.00498 -0.00122 0.00582 -0.01731 211 4XY -0.02588 -0.03963 -0.03265 0.00090 0.02381 212 4XZ -0.01670 0.00787 -0.02784 -0.05673 -0.00448 213 4YZ -0.04519 -0.01412 -0.01938 0.00054 -0.01430 214 23 H 1S -0.18841 -0.06761 -0.22954 -0.23861 0.03404 215 2S 0.03544 0.00500 0.23507 0.59800 -0.15164 86 87 88 89 90 V V V V V Eigenvalues -- 0.59287 0.61080 0.62471 0.63899 0.65216 1 1 C 1S -0.00096 -0.00410 0.00631 -0.00444 -0.02103 2 2S -0.03273 0.11983 0.02358 0.03199 0.26665 3 2PX 0.19816 -0.11268 0.19647 0.09857 0.05348 4 2PY 0.06539 -0.01921 0.00782 -0.04721 -0.54580 5 2PZ 0.08926 0.16672 -0.34212 -0.07769 -0.04938 6 3S -0.25787 -0.33789 0.21971 0.15476 0.64214 7 3PX -0.31781 0.16363 -0.46443 -0.42626 0.29147 8 3PY 0.15914 -0.09175 0.16229 0.04630 0.21621 9 3PZ -0.10087 -0.17202 0.57536 -0.11737 0.17291 10 4XX -0.00997 0.01455 0.02817 0.01855 0.06099 11 4YY -0.00476 -0.01551 -0.01664 -0.01591 -0.07470 12 4ZZ -0.00647 0.00533 0.00789 0.00012 0.03909 13 4XY 0.00850 0.00269 -0.00933 0.00483 0.01429 14 4XZ -0.01209 0.00502 0.02083 0.00250 0.04474 15 4YZ -0.00339 0.01703 0.00511 0.00309 -0.00960 16 2 C 1S -0.00130 0.00822 0.00032 0.00345 -0.01966 17 2S -0.11204 -0.13459 0.02834 -0.02152 0.08066 18 2PX -0.03086 -0.13398 0.06091 -0.11222 0.10443 19 2PY 0.09042 -0.17160 -0.11149 -0.04536 -0.12124 20 2PZ -0.05491 0.13198 0.16646 0.15082 0.12004 21 3S 0.17419 0.53931 -0.34162 0.02642 0.41982 22 3PX 0.02515 0.24079 -0.03681 0.08761 -0.10379 23 3PY -0.24274 0.34927 0.28518 0.55176 0.50486 24 3PZ -0.09820 0.24817 -0.38251 -0.36003 -0.01454 25 4XX 0.01499 -0.04095 -0.00204 -0.02891 -0.01468 26 4YY 0.00358 0.02841 -0.01250 0.01451 0.03114 27 4ZZ -0.02606 0.00343 0.01886 0.00557 -0.00865 28 4XY 0.02001 -0.00619 -0.00677 -0.00110 -0.02105 29 4XZ -0.03268 0.00982 -0.01784 -0.00539 -0.02671 30 4YZ -0.02346 0.00160 -0.02112 0.00147 -0.00883 31 3 C 1S -0.00129 -0.00822 0.00032 -0.00346 0.01966 32 2S -0.11221 0.13455 0.02835 0.02151 -0.08069 33 2PX -0.03103 0.13395 0.06095 0.11219 -0.10442 34 2PY -0.09013 -0.17177 0.11146 -0.04542 -0.12131 35 2PZ -0.05477 -0.13215 0.16646 -0.15090 -0.12007 36 3S 0.17493 -0.53916 -0.34184 -0.02631 -0.42000 37 3PX 0.02544 -0.24079 -0.03693 -0.08755 0.10369 38 3PY 0.24226 0.34972 -0.28489 0.55190 0.50502 39 3PZ -0.09772 -0.24821 -0.38257 0.36015 0.01445 40 4XX 0.01492 0.04098 -0.00204 0.02891 0.01466 41 4YY 0.00364 -0.02838 -0.01251 -0.01450 -0.03112 42 4ZZ -0.02607 -0.00347 0.01886 -0.00559 0.00865 43 4XY -0.02000 -0.00623 0.00677 -0.00111 -0.02106 44 4XZ -0.03268 -0.00985 -0.01784 0.00539 0.02667 45 4YZ 0.02346 0.00164 0.02112 0.00148 -0.00884 46 4 C 1S -0.00098 0.00409 0.00631 0.00443 0.02100 47 2S -0.03249 -0.11986 0.02356 -0.03201 -0.26650 48 2PX 0.19803 0.11300 0.19646 -0.09856 -0.05335 49 2PY -0.06529 -0.01930 -0.00784 -0.04720 -0.54544 50 2PZ 0.08955 -0.16663 -0.34205 0.07785 0.04943 51 3S -0.25823 0.33747 0.21972 -0.15488 -0.64194 52 3PX -0.31753 -0.16416 -0.46438 0.42627 -0.29180 53 3PY -0.15897 -0.09208 -0.16236 0.04627 0.21566 54 3PZ -0.10118 0.17196 0.57531 0.11712 -0.17300 55 4XX -0.00994 -0.01456 0.02817 -0.01855 -0.06096 56 4YY -0.00480 0.01548 -0.01664 0.01591 0.07463 57 4ZZ -0.00645 -0.00533 0.00789 -0.00012 -0.03906 58 4XY -0.00851 0.00267 0.00933 0.00482 0.01429 59 4XZ -0.01207 -0.00503 0.02083 -0.00251 -0.04474 60 4YZ 0.00337 0.01703 -0.00511 0.00309 -0.00960 61 5 C 1S 0.01282 -0.00840 -0.00429 -0.00343 0.01589 62 2S 0.11979 -0.00674 0.09539 -0.02632 -0.11306 63 2PX 0.04196 0.17656 -0.29652 -0.12667 -0.02613 64 2PY -0.02463 -0.06251 0.00421 -0.04645 -0.07017 65 2PZ 0.03887 -0.21078 0.21501 0.23752 0.30398 66 3S -0.05983 -0.04937 -0.11957 0.02205 -0.41252 67 3PX -0.07890 -0.18163 0.43973 0.26376 -0.08925 68 3PY 0.05413 0.07183 0.03313 -0.14605 1.07471 69 3PZ -0.09576 0.28823 -0.28109 -0.27339 -0.63786 70 4XX 0.02253 -0.00936 0.00639 0.00679 0.02394 71 4YY 0.01496 -0.01742 0.01414 -0.01160 -0.03362 72 4ZZ 0.00485 0.01011 -0.01324 -0.00788 -0.00595 73 4XY 0.00322 0.00619 0.00899 -0.00050 0.01496 74 4XZ 0.04138 -0.00632 -0.01587 -0.00757 0.02320 75 4YZ 0.00238 -0.00383 -0.02251 0.00721 0.01780 76 6 C 1S 0.01280 0.00842 -0.00429 0.00344 -0.01587 77 2S 0.11977 0.00689 0.09541 0.02634 0.11323 78 2PX 0.04220 -0.17665 -0.29648 0.12673 0.02599 79 2PY 0.02472 -0.06245 -0.00422 -0.04644 -0.07013 80 2PZ 0.03862 0.21103 0.21494 -0.23755 -0.30390 81 3S -0.06008 0.04931 -0.11958 -0.02203 0.41225 82 3PX -0.07917 0.18170 0.43967 -0.26389 0.08955 83 3PY -0.05449 0.07169 -0.03319 -0.14605 1.07461 84 3PZ -0.09550 -0.28857 -0.28102 0.27342 0.63785 85 4XX 0.02252 0.00940 0.00638 -0.00678 -0.02392 86 4YY 0.01493 0.01744 0.01414 0.01160 0.03365 87 4ZZ 0.00486 -0.01011 -0.01323 0.00788 0.00595 88 4XY -0.00323 0.00617 -0.00899 -0.00050 0.01495 89 4XZ 0.04137 0.00637 -0.01587 0.00759 -0.02317 90 4YZ -0.00238 -0.00382 0.02251 0.00720 0.01780 91 7 H 1S -0.16734 0.12333 -0.06537 0.03714 -0.03801 92 2S -0.14863 0.24651 0.08788 0.13025 0.20611 93 8 H 1S -0.16720 -0.12353 -0.06541 -0.03716 0.03798 94 2S -0.14828 -0.24676 0.08780 -0.13035 -0.20618 95 9 H 1S 0.16962 -0.03570 -0.06601 -0.02846 0.04576 96 2S -0.00758 -0.01091 -0.01537 0.00132 -0.24849 97 10 H 1S 0.16957 0.03595 -0.06601 0.02855 -0.04555 98 2S -0.00764 0.01088 -0.01539 -0.00133 0.24839 99 11 O 1S -0.00889 0.00056 -0.00434 -0.00130 -0.02784 100 2S -0.01852 -0.02282 0.02977 -0.01091 0.03429 101 2PX 0.10510 0.06616 0.00995 -0.03822 -0.02033 102 2PY -0.01135 -0.03531 0.01861 -0.02880 -0.19923 103 2PZ 0.02126 -0.06632 -0.07806 0.00967 0.02258 104 3S 0.24862 0.01420 0.08427 0.01267 0.21290 105 3PX -0.01297 -0.01662 0.04290 -0.04120 0.01402 106 3PY -0.11578 0.03371 -0.05893 -0.00239 -0.24820 107 3PZ 0.02510 0.01422 -0.04341 -0.02829 0.02851 108 4XX -0.00754 -0.00413 0.00381 0.01079 0.02857 109 4YY -0.01139 -0.02024 0.02396 -0.02145 -0.10422 110 4ZZ -0.01399 -0.00102 -0.00455 -0.00812 0.00991 111 4XY -0.00533 -0.00550 -0.01548 0.00203 -0.01544 112 4XZ -0.00013 0.00135 0.00104 -0.00233 0.00146 113 4YZ -0.00275 0.00754 0.01873 -0.00357 0.00853 114 12 O 1S -0.00890 -0.00058 -0.00434 0.00130 0.02786 115 2S -0.01854 0.02280 0.02978 0.01089 -0.03435 116 2PX 0.10519 -0.06602 0.00996 0.03824 0.02037 117 2PY 0.01144 -0.03532 -0.01861 -0.02880 -0.19941 118 2PZ 0.02116 0.06635 -0.07808 -0.00964 -0.02253 119 3S 0.24872 -0.01377 0.08420 -0.01263 -0.21271 120 3PX -0.01298 0.01661 0.04290 0.04119 -0.01400 121 3PY 0.11579 0.03391 0.05891 -0.00238 -0.24825 122 3PZ 0.02511 -0.01419 -0.04341 0.02831 -0.02853 123 4XX -0.00754 0.00413 0.00381 -0.01079 -0.02860 124 4YY -0.01144 0.02024 0.02396 0.02144 0.10429 125 4ZZ -0.01399 0.00099 -0.00455 0.00812 -0.00993 126 4XY 0.00534 -0.00549 0.01548 0.00204 -0.01543 127 4XZ -0.00012 -0.00135 0.00103 0.00232 -0.00145 128 4YZ 0.00273 0.00755 -0.01873 -0.00357 0.00854 129 13 C 1S 0.02487 0.00001 -0.00156 0.00000 0.00000 130 2S -0.37097 -0.00022 -0.07363 -0.00002 -0.00005 131 2PX 0.28328 0.00012 -0.01407 0.00000 -0.00012 132 2PY 0.00004 0.02329 -0.00003 -0.25268 -0.06877 133 2PZ 0.28905 0.00006 0.04209 -0.00003 -0.00002 134 3S 1.31571 0.00094 -0.09664 0.00017 -0.00001 135 3PX -0.98163 -0.00070 -0.20139 -0.00007 0.00016 136 3PY -0.00021 0.28643 0.00002 0.41718 0.24191 137 3PZ -1.11258 -0.00063 -0.09870 -0.00005 -0.00002 138 4XX 0.02823 0.00002 0.03858 0.00000 0.00000 139 4YY -0.00223 0.00001 -0.03164 0.00001 -0.00001 140 4ZZ -0.03735 -0.00003 -0.02821 0.00000 -0.00001 141 4XY 0.00002 -0.02997 0.00000 -0.01806 -0.01200 142 4XZ 0.04645 0.00002 0.02731 0.00000 -0.00001 143 4YZ 0.00003 -0.04700 0.00000 -0.00973 -0.00559 144 14 H 1S 0.28751 0.00016 0.10333 0.00001 0.00003 145 2S 0.28769 0.00030 0.07116 0.00005 -0.00002 146 15 H 1S -0.01368 -0.00002 -0.08859 0.00000 0.00001 147 2S 0.20498 0.00007 0.04554 -0.00001 0.00002 148 16 C 1S -0.01342 0.00364 -0.02187 -0.00448 -0.00361 149 2S 0.11267 -0.04220 0.00659 0.14878 -0.00262 150 2PX -0.12251 -0.06605 -0.20845 -0.03856 -0.07403 151 2PY -0.23554 -0.06587 0.00583 -0.09635 -0.00686 152 2PZ 0.14855 0.41260 -0.15933 -0.01334 0.10240 153 3S -0.89217 -0.49012 -0.03050 -0.64966 -0.14684 154 3PX 0.23763 0.12179 0.37079 -0.11913 0.16034 155 3PY 0.96858 0.57352 0.05854 0.33670 0.22301 156 3PZ -0.16585 -0.50488 0.12420 0.24257 -0.23321 157 4XX 0.02975 0.00067 -0.01303 0.02559 -0.00140 158 4YY -0.04429 -0.00263 -0.00580 -0.00739 -0.01318 159 4ZZ -0.00753 -0.01145 -0.00758 -0.00725 0.00422 160 4XY 0.04009 0.01135 0.00136 0.01144 0.00735 161 4XZ -0.05174 -0.02681 -0.04074 -0.02410 -0.00587 162 4YZ 0.00527 -0.03151 -0.01360 -0.01082 -0.00396 163 17 H 1S -0.07033 -0.08759 -0.07919 -0.06271 -0.08927 164 2S -0.28126 -0.22898 -0.09067 -0.01601 -0.09101 165 18 C 1S 0.00804 -0.04587 0.02670 0.02252 -0.00564 166 2S -0.04501 -0.01161 -0.00733 -0.06210 -0.01163 167 2PX -0.30936 -0.22148 -0.07143 -0.43480 0.12746 168 2PY 0.07859 -0.28811 -0.18231 0.18082 -0.03848 169 2PZ 0.18104 0.03086 -0.25002 0.42442 -0.20691 170 3S 0.18991 0.65718 0.14852 0.40536 0.24841 171 3PX 0.49257 0.57196 0.10005 0.92307 -0.14118 172 3PY -0.28151 -0.19861 0.21580 -0.33077 -0.17172 173 3PZ -0.06877 0.26231 0.30146 -0.59701 0.44775 174 4XX -0.01287 -0.01563 0.01509 -0.01321 -0.00163 175 4YY -0.02593 -0.05298 0.01707 0.03665 -0.00494 176 4ZZ 0.05586 0.03265 0.00067 0.00834 0.00179 177 4XY 0.01248 -0.00065 0.00623 -0.00866 0.00268 178 4XZ 0.03948 -0.02303 0.04244 0.02967 0.00267 179 4YZ -0.03059 0.00056 0.01015 -0.00083 -0.00152 180 19 H 1S 0.10849 -0.19350 0.15202 0.12315 -0.01455 181 2S 0.06255 0.31864 -0.01949 0.04488 0.11938 182 20 C 1S -0.01343 -0.00363 -0.02187 0.00450 0.00362 183 2S 0.11269 0.04233 0.00656 -0.14879 0.00253 184 2PX -0.12273 0.06589 -0.20843 0.03859 0.07408 185 2PY 0.23573 -0.06563 -0.00583 -0.09633 -0.00692 186 2PZ 0.14898 -0.41239 -0.15931 0.01342 -0.10246 187 3S -0.89249 0.48885 -0.03034 0.64946 0.14698 188 3PX 0.23767 -0.12130 0.37074 0.11915 -0.16049 189 3PY -0.96933 0.57208 -0.05854 0.33646 0.22312 190 3PZ -0.16648 0.50463 0.12404 -0.24265 0.23334 191 4XX 0.02974 -0.00061 -0.01303 -0.02558 0.00141 192 4YY -0.04429 0.00256 -0.00580 0.00737 0.01317 193 4ZZ -0.00755 0.01146 -0.00758 0.00725 -0.00423 194 4XY -0.04011 0.01130 -0.00136 0.01143 0.00735 195 4XZ -0.05178 0.02677 -0.04074 0.02411 0.00587 196 4YZ -0.00522 -0.03150 0.01360 -0.01082 -0.00396 197 21 H 1S -0.07048 0.08745 -0.07920 0.06269 0.08927 198 2S -0.28150 0.22848 -0.09066 0.01596 0.09099 199 22 C 1S 0.00803 0.04586 0.02669 -0.02253 0.00563 200 2S -0.04511 0.01155 -0.00731 0.06208 0.01162 201 2PX -0.30969 0.22112 -0.07127 0.43477 -0.12750 202 2PY -0.07831 -0.28831 0.18238 0.18065 -0.03847 203 2PZ 0.18112 -0.03050 -0.25020 -0.42429 0.20702 204 3S 0.19044 -0.65680 0.14842 -0.40531 -0.24844 205 3PX 0.49303 -0.57131 0.09973 -0.92300 0.14120 206 3PY 0.28169 -0.19811 -0.21580 -0.33050 -0.17177 207 3PZ -0.06882 -0.26240 0.30168 0.59693 -0.44789 208 4XX -0.01289 0.01560 0.01509 0.01319 0.00162 209 4YY -0.02596 0.05294 0.01706 -0.03667 0.00494 210 4ZZ 0.05590 -0.03258 0.00067 -0.00832 -0.00179 211 4XY -0.01248 -0.00069 -0.00623 -0.00868 0.00268 212 4XZ 0.03949 0.02305 0.04244 -0.02969 -0.00268 213 4YZ 0.03059 0.00058 -0.01015 -0.00082 -0.00152 214 23 H 1S 0.10840 0.19347 0.15198 -0.12324 0.01450 215 2S 0.06265 -0.31839 -0.01947 -0.04480 -0.11938 91 92 93 94 95 V V V V V Eigenvalues -- 0.65500 0.67641 0.67943 0.68510 0.72188 1 1 C 1S 0.04379 0.00506 0.02375 -0.01189 0.02794 2 2S -0.20122 -0.01699 -0.14643 0.03958 0.05334 3 2PX -0.12845 0.02237 -0.04771 0.17450 0.18684 4 2PY 0.54441 0.00815 0.26541 -0.27099 0.25960 5 2PZ -0.10502 -0.24093 0.17062 -0.22711 0.08603 6 3S -0.42337 0.17096 -0.14490 0.57241 -0.06844 7 3PX 0.23864 0.64482 0.25665 -0.74069 -0.62891 8 3PY -0.82311 -0.45591 -0.40536 0.54322 -1.11986 9 3PZ 0.16471 0.70159 -0.20131 0.34890 -0.33023 10 4XX -0.03155 0.00769 -0.01649 0.03153 -0.01970 11 4YY 0.08229 0.02131 0.03771 -0.04570 0.06941 12 4ZZ -0.03688 -0.01605 -0.02147 0.01381 0.00971 13 4XY -0.02117 -0.03081 0.00729 -0.00316 -0.00360 14 4XZ -0.00954 -0.00845 -0.00083 0.01195 0.03459 15 4YZ 0.00369 -0.01241 0.00722 0.00668 0.02697 16 2 C 1S -0.00048 0.01625 -0.01664 -0.00309 -0.01159 17 2S 0.01494 0.00804 -0.08095 0.10700 0.00535 18 2PX -0.02911 0.27501 -0.05342 0.15742 0.03926 19 2PY -0.07562 -0.32311 0.02068 0.15402 -0.11753 20 2PZ 0.00352 0.00705 0.00682 -0.04185 -0.23194 21 3S 0.24387 0.71043 0.48708 -0.69484 -0.32433 22 3PX 0.24415 -0.14859 0.06508 -0.36846 0.16913 23 3PY 0.17211 0.26222 -0.13994 0.15961 0.46696 24 3PZ 0.08093 0.40249 0.15897 -0.42150 0.38745 25 4XX 0.03494 -0.00576 -0.00379 -0.00511 -0.01613 26 4YY -0.02366 0.04963 -0.01073 -0.01301 -0.01546 27 4ZZ 0.00173 -0.00706 -0.01152 0.01428 0.01651 28 4XY -0.01048 -0.00251 -0.00820 -0.00171 -0.04568 29 4XZ 0.03741 0.04413 -0.00929 -0.01989 -0.04291 30 4YZ -0.02320 0.00813 -0.01522 -0.00706 -0.00240 31 3 C 1S -0.00046 -0.01626 -0.01662 0.00309 -0.01159 32 2S 0.01489 -0.00811 -0.08099 -0.10699 0.00534 33 2PX -0.02913 -0.27510 -0.05321 -0.15740 0.03927 34 2PY 0.07559 -0.32313 -0.02032 0.15404 0.11754 35 2PZ 0.00338 -0.00707 0.00685 0.04192 -0.23184 36 3S 0.24366 -0.70980 0.48789 0.69476 -0.32408 37 3PX 0.24428 0.14873 0.06501 0.36840 0.16905 38 3PY -0.17165 0.26243 0.13963 0.15957 -0.46694 39 3PZ 0.08112 -0.40225 0.15930 0.42141 0.38735 40 4XX 0.03496 0.00575 -0.00379 0.00511 -0.01613 41 4YY -0.02368 -0.04964 -0.01068 0.01302 -0.01547 42 4ZZ 0.00173 0.00705 -0.01152 -0.01427 0.01651 43 4XY 0.01046 -0.00250 0.00820 -0.00172 0.04569 44 4XZ 0.03744 -0.04413 -0.00924 0.01990 -0.04290 45 4YZ 0.02319 0.00815 0.01522 -0.00707 0.00241 46 4 C 1S 0.04381 -0.00503 0.02376 0.01188 0.02794 47 2S -0.20143 0.01685 -0.14649 -0.03953 0.05342 48 2PX -0.12853 -0.02244 -0.04772 -0.17455 0.18681 49 2PY -0.54483 0.00774 -0.26552 -0.27085 -0.25960 50 2PZ -0.10502 0.24109 0.17039 0.22711 0.08601 51 3S -0.42385 -0.17137 -0.14480 -0.57223 -0.06849 52 3PX 0.23872 -0.64454 0.25731 0.74079 -0.62866 53 3PY 0.82341 -0.45529 0.40587 0.54296 1.12001 54 3PZ 0.16474 -0.70177 -0.20065 -0.34888 -0.33014 55 4XX -0.03159 -0.00771 -0.01649 -0.03152 -0.01970 56 4YY 0.08235 -0.02125 0.03774 0.04568 0.06942 57 4ZZ -0.03691 0.01603 -0.02149 -0.01380 0.00971 58 4XY 0.02119 -0.03081 -0.00726 -0.00316 0.00361 59 4XZ -0.00957 0.00844 -0.00085 -0.01195 0.03459 60 4YZ -0.00369 -0.01242 -0.00721 0.00668 -0.02698 61 5 C 1S -0.01812 0.04078 0.00021 -0.00141 -0.00072 62 2S -0.21143 0.06600 0.10286 -0.06196 0.20946 63 2PX 0.13412 -0.09366 0.03692 0.39982 -0.16046 64 2PY 0.02552 0.37051 0.04441 -0.15082 0.11023 65 2PZ -0.01698 -0.18772 -0.07225 -0.33031 0.10629 66 3S 0.44021 -0.60855 -0.13271 0.20125 0.20318 67 3PX -0.25321 -0.11207 -0.13988 -0.78379 -0.10725 68 3PY -0.04449 0.56631 -0.16384 0.07113 -0.20129 69 3PZ -0.08173 0.16139 0.07695 0.78823 -0.38769 70 4XX -0.01570 0.00994 0.00946 0.00225 0.06535 71 4YY -0.03647 0.07610 -0.00170 -0.03621 0.00259 72 4ZZ 0.00371 -0.01769 0.01571 0.01702 -0.02147 73 4XY -0.03210 -0.00142 -0.00558 0.00840 -0.01198 74 4XZ -0.02620 0.03989 0.02544 0.01335 0.04001 75 4YZ -0.01340 0.00184 0.00067 0.00176 -0.02813 76 6 C 1S -0.01812 -0.04078 0.00025 0.00141 -0.00072 77 2S -0.21133 -0.06595 0.10294 0.06196 0.20945 78 2PX 0.13407 0.09373 0.03677 -0.39981 -0.16053 79 2PY -0.02567 0.37046 -0.04481 -0.15079 -0.11025 80 2PZ -0.01719 0.18771 -0.07241 0.33027 0.10633 81 3S 0.44036 0.60854 -0.13320 -0.20134 0.20304 82 3PX -0.25311 0.11193 -0.13990 0.78381 -0.10711 83 3PY 0.04514 0.56645 0.16349 0.07109 0.20110 84 3PZ -0.08135 -0.16136 0.07706 -0.78814 -0.38776 85 4XX -0.01572 -0.00993 0.00947 -0.00225 0.06536 86 4YY -0.03643 -0.07611 -0.00162 0.03622 0.00259 87 4ZZ 0.00371 0.01770 0.01569 -0.01702 -0.02147 88 4XY 0.03211 -0.00141 0.00558 0.00840 0.01198 89 4XZ -0.02621 -0.03986 0.02548 -0.01335 0.04001 90 4YZ 0.01341 0.00184 -0.00067 0.00176 0.02813 91 7 H 1S -0.03169 0.21083 -0.09576 0.00684 -0.14474 92 2S 0.08987 0.06256 0.02938 -0.00028 0.45873 93 8 H 1S -0.03165 -0.21093 -0.09557 -0.00677 -0.14474 94 2S 0.08972 -0.06250 0.02941 0.00019 0.45871 95 9 H 1S -0.25313 0.23694 0.02263 -0.03692 0.06535 96 2S 0.15016 -0.15547 0.07072 -0.06263 0.18992 97 10 H 1S -0.25312 -0.23696 0.02287 0.03694 0.06537 98 2S 0.15032 0.15556 0.07063 0.06259 0.18984 99 11 O 1S -0.02336 -0.00913 -0.01157 -0.00684 0.00472 100 2S 0.07817 0.02313 0.05631 0.03542 0.00084 101 2PX -0.05961 0.14072 0.00372 -0.07373 0.02610 102 2PY -0.24106 0.04033 -0.11353 -0.10525 -0.16739 103 2PZ -0.05836 0.13824 0.06759 0.03215 0.13150 104 3S -0.20220 0.30009 -0.15481 -0.18786 -0.54975 105 3PX -0.03708 0.06657 -0.03180 -0.07905 0.14170 106 3PY -0.11840 -0.16380 -0.06252 -0.02264 0.21228 107 3PZ 0.01346 0.07694 0.00295 0.02367 -0.06244 108 4XX 0.03142 -0.00400 0.02131 0.00426 0.00811 109 4YY -0.09848 0.01630 -0.04869 -0.05105 -0.06895 110 4ZZ 0.02933 0.00579 0.02592 0.03900 0.01569 111 4XY -0.01375 0.02033 0.00125 0.00421 -0.01737 112 4XZ 0.00271 0.00532 -0.00057 0.00690 0.00351 113 4YZ 0.01398 -0.00592 0.00052 -0.01021 0.00922 114 12 O 1S -0.02334 0.00912 -0.01157 0.00685 0.00472 115 2S 0.07815 -0.02305 0.05632 -0.03543 0.00088 116 2PX -0.05955 -0.14073 0.00388 0.07373 0.02610 117 2PY 0.24090 0.04050 0.11346 -0.10530 0.16737 118 2PZ -0.05835 -0.13816 0.06773 -0.03216 0.13153 119 3S -0.20225 -0.30023 -0.15452 0.18788 -0.54975 120 3PX -0.03706 -0.06663 -0.03172 0.07903 0.14170 121 3PY 0.11827 -0.16367 0.06265 -0.02270 -0.21222 122 3PZ 0.01346 -0.07694 0.00302 -0.02367 -0.06244 123 4XX 0.03140 0.00403 0.02130 -0.00427 0.00813 124 4YY -0.09840 -0.01637 -0.04865 0.05107 -0.06894 125 4ZZ 0.02932 -0.00576 0.02591 -0.03901 0.01570 126 4XY 0.01372 0.02033 -0.00128 0.00421 0.01736 127 4XZ 0.00270 -0.00532 -0.00056 -0.00691 0.00351 128 4YZ -0.01397 -0.00592 -0.00052 -0.01020 -0.00922 129 13 C 1S 0.00917 -0.00002 -0.04495 0.00000 0.02602 130 2S 0.02257 0.00011 0.23366 0.00000 -0.16799 131 2PX 0.30760 -0.00001 0.01651 0.00000 -0.42614 132 2PY -0.00004 -0.24026 0.00016 0.01149 0.00009 133 2PZ 0.09502 -0.00010 -0.18831 0.00002 0.06967 134 3S 0.37605 -0.00037 -0.84415 0.00005 -0.46983 135 3PX -0.56107 -0.00008 -0.20659 0.00004 1.06140 136 3PY 0.00013 0.40505 -0.00024 0.00921 -0.00033 137 3PZ -0.16037 0.00009 0.24391 -0.00002 0.12542 138 4XX -0.01537 0.00002 0.05122 -0.00001 0.00163 139 4YY 0.03612 -0.00001 -0.03414 0.00000 -0.05676 140 4ZZ 0.01554 -0.00002 -0.04047 0.00000 0.03234 141 4XY 0.00000 -0.00735 0.00000 -0.00267 0.00000 142 4XZ 0.01521 -0.00001 -0.00873 0.00000 -0.06579 143 4YZ -0.00001 0.01390 -0.00001 -0.00040 0.00002 144 14 H 1S -0.03702 -0.00001 -0.01246 0.00000 0.07723 145 2S 0.18547 0.00006 0.07796 -0.00004 -0.26199 146 15 H 1S 0.02601 -0.00011 -0.24720 0.00000 0.27879 147 2S -0.01835 -0.00008 -0.15465 0.00003 -0.00451 148 16 C 1S -0.00931 -0.01427 0.00974 0.00994 -0.00312 149 2S 0.12897 -0.10513 -0.21154 0.02952 -0.09017 150 2PX -0.05861 -0.02467 -0.04096 0.23060 0.15467 151 2PY -0.09199 -0.00328 0.17936 0.00792 0.20182 152 2PZ 0.21133 0.05700 -0.58635 -0.04911 0.12568 153 3S -0.28131 0.15213 0.05167 -0.27863 0.70561 154 3PX 0.20219 0.00481 0.35980 -0.23410 -0.73619 155 3PY 0.26943 -0.09946 0.04503 -0.01752 -0.78654 156 3PZ -0.40215 -0.22141 1.08595 0.19350 -0.12084 157 4XX 0.00339 0.00509 -0.02019 -0.00909 0.03115 158 4YY -0.00338 -0.03117 -0.02383 0.01334 0.02090 159 4ZZ 0.00787 -0.00267 0.00614 0.00609 -0.02938 160 4XY 0.00217 0.00579 -0.01180 -0.00026 -0.02208 161 4XZ 0.00100 -0.01845 -0.02599 0.01113 0.00056 162 4YZ 0.00606 0.01135 -0.03141 0.01465 0.03541 163 17 H 1S -0.00807 -0.06893 -0.11236 0.10828 0.02529 164 2S -0.06025 0.10951 -0.19183 0.02593 0.27388 165 18 C 1S 0.00220 0.00056 0.00174 -0.01226 -0.00373 166 2S -0.02062 -0.00847 -0.07713 0.06537 0.04846 167 2PX 0.04081 -0.04343 -0.13936 -0.04961 0.06644 168 2PY 0.00044 0.03891 -0.00197 0.08719 -0.01934 169 2PZ -0.08018 0.01650 0.00963 0.16428 0.05128 170 3S 0.03825 -0.10150 0.52284 0.11142 -0.51864 171 3PX -0.05681 0.03572 0.51324 0.40288 -0.38143 172 3PY -0.04302 -0.10463 0.01898 -0.17035 0.13296 173 3PZ 0.14580 -0.02997 0.10106 -0.12166 -0.33544 174 4XX -0.00012 -0.01066 0.00206 -0.00082 -0.01409 175 4YY -0.00660 0.00642 -0.00831 0.01365 0.02036 176 4ZZ 0.00329 0.00388 0.00858 -0.00639 -0.01563 177 4XY -0.00586 -0.00113 0.04298 -0.00742 -0.04340 178 4XZ 0.00681 -0.00001 0.01177 -0.01139 -0.03199 179 4YZ -0.00126 -0.00055 0.00673 -0.00427 0.01456 180 19 H 1S 0.01683 0.01327 0.04530 0.00788 -0.04395 181 2S -0.00184 0.04224 0.19466 0.15638 -0.21062 182 20 C 1S -0.00931 0.01429 0.00972 -0.00995 -0.00312 183 2S 0.12894 0.10494 -0.21162 -0.02948 -0.09013 184 2PX -0.05858 0.02468 -0.04102 -0.23060 0.15456 185 2PY 0.09203 -0.00343 -0.17940 0.00799 -0.20170 186 2PZ 0.21120 -0.05755 -0.58629 0.04916 0.12580 187 3S -0.28101 -0.15211 0.05187 0.27865 0.70522 188 3PX 0.20209 -0.00457 0.35971 0.23403 -0.73599 189 3PY -0.26930 -0.09956 -0.04478 -0.01754 0.78613 190 3PZ -0.40195 0.22244 1.08571 -0.19362 -0.12122 191 4XX 0.00339 -0.00510 -0.02018 0.00909 0.03115 192 4YY -0.00337 0.03115 -0.02387 -0.01333 0.02091 193 4ZZ 0.00787 0.00267 0.00614 -0.00609 -0.02940 194 4XY -0.00217 0.00581 0.01179 -0.00027 0.02207 195 4XZ 0.00101 0.01843 -0.02601 -0.01113 0.00055 196 4YZ -0.00607 0.01138 0.03140 0.01465 -0.03542 197 21 H 1S -0.00801 0.06882 -0.11245 -0.10827 0.02531 198 2S -0.06019 -0.10972 -0.19162 -0.02585 0.27364 199 22 C 1S 0.00221 -0.00056 0.00175 0.01226 -0.00373 200 2S -0.02062 0.00843 -0.07717 -0.06534 0.04851 201 2PX 0.04078 0.04330 -0.13938 0.04963 0.06640 202 2PY -0.00051 0.03888 0.00192 0.08719 0.01944 203 2PZ -0.08009 -0.01645 0.00965 -0.16429 0.05121 204 3S 0.03799 0.10194 0.52262 -0.11155 -0.51867 205 3PX -0.05690 -0.03523 0.51313 -0.40299 -0.38138 206 3PY 0.04288 -0.10460 -0.01894 -0.17031 -0.13300 207 3PZ 0.14549 0.03002 0.10090 0.12165 -0.33520 208 4XX -0.00011 0.01066 0.00204 0.00083 -0.01408 209 4YY -0.00659 -0.00643 -0.00829 -0.01364 0.02034 210 4ZZ 0.00329 -0.00387 0.00858 0.00639 -0.01562 211 4XY 0.00586 -0.00117 -0.04298 -0.00742 0.04341 212 4XZ 0.00681 0.00002 0.01178 0.01139 -0.03198 213 4YZ 0.00126 -0.00055 -0.00673 -0.00426 -0.01456 214 23 H 1S 0.01687 -0.01325 0.04534 -0.00786 -0.04396 215 2S -0.00201 -0.04203 0.19462 -0.15642 -0.21057 96 97 98 99 100 V V V V V Eigenvalues -- 0.73958 0.73980 0.78868 0.79701 0.80345 1 1 C 1S 0.00355 -0.02548 0.02217 -0.01368 -0.02310 2 2S -0.21481 -0.16188 -0.09351 -0.02724 -0.19389 3 2PX 0.06110 -0.14686 0.02420 -0.03433 0.09549 4 2PY -0.14879 -0.17783 0.14779 0.12499 -0.00471 5 2PZ 0.03747 0.13026 -0.00188 0.22383 -0.01083 6 3S 0.89780 0.11888 0.56939 -0.43343 -0.60676 7 3PX 0.00753 0.00316 -0.07079 -0.37616 -0.26732 8 3PY -0.19484 1.40399 -1.23423 0.70979 0.99070 9 3PZ -0.23794 -0.12283 0.02248 -0.67374 0.17305 10 4XX -0.01683 0.00139 0.00533 0.03487 -0.01686 11 4YY 0.03794 -0.10638 0.02703 -0.10278 -0.11902 12 4ZZ -0.01739 0.00993 -0.00512 0.01166 0.02776 13 4XY -0.00913 0.00566 0.00925 0.00549 0.03032 14 4XZ -0.01122 -0.02707 0.01923 -0.00064 -0.03323 15 4YZ -0.01017 -0.01093 0.02536 -0.01908 0.00196 16 2 C 1S 0.00771 0.01452 0.00381 0.00376 -0.00935 17 2S -0.04748 -0.04334 -0.11313 0.08924 -0.15178 18 2PX 0.31557 -0.12478 -0.17056 0.12562 -0.21034 19 2PY -0.04156 -0.07090 -0.54583 0.03003 0.00901 20 2PZ -0.25097 0.15385 0.01237 -0.13128 -0.03258 21 3S -0.37430 -0.91038 1.94469 -0.67906 -0.40581 22 3PX -0.36152 0.00486 0.68883 -0.34786 0.52887 23 3PY 0.26238 -0.39198 2.22877 0.09646 -0.59597 24 3PZ 0.28282 -0.61954 0.22385 0.08236 -0.09378 25 4XX 0.02628 -0.02483 -0.03142 -0.01553 -0.01467 26 4YY -0.01177 0.00850 0.08144 0.02346 -0.00927 27 4ZZ -0.02488 0.00756 -0.01315 -0.00340 -0.00710 28 4XY 0.05039 0.00013 -0.00202 -0.01881 -0.00853 29 4XZ 0.00821 -0.01549 -0.00623 -0.02960 -0.05382 30 4YZ 0.02081 -0.00459 -0.00051 -0.03560 -0.00632 31 3 C 1S 0.00734 -0.01471 -0.00381 0.00376 0.00935 32 2S -0.04635 0.04453 0.11308 0.08917 0.15181 33 2PX 0.31851 0.11671 0.17056 0.12560 0.21040 34 2PY 0.03980 -0.07194 -0.54585 -0.03008 0.00900 35 2PZ -0.25491 -0.14737 -0.01241 -0.13121 0.03254 36 3S -0.35080 0.91966 -1.94459 -0.67923 0.40550 37 3PX -0.36097 0.00424 -0.68868 -0.34796 -0.52905 38 3PY -0.27243 -0.38511 2.22887 -0.09614 -0.59605 39 3PZ 0.29889 0.61206 -0.22379 0.08207 0.09378 40 4XX 0.02690 0.02416 0.03143 -0.01553 0.01467 41 4YY -0.01196 -0.00820 -0.08145 0.02344 0.00927 42 4ZZ -0.02507 -0.00693 0.01314 -0.00340 0.00710 43 4XY -0.05037 0.00139 -0.00205 0.01881 -0.00854 44 4XZ 0.00860 0.01528 0.00623 -0.02961 0.05381 45 4YZ -0.02092 -0.00406 -0.00051 0.03560 -0.00630 46 4 C 1S 0.00420 0.02537 -0.02217 -0.01368 0.02310 47 2S -0.21060 0.16726 0.09345 -0.02735 0.19386 48 2PX 0.06481 0.14522 -0.02418 -0.03434 -0.09548 49 2PY 0.14420 -0.18148 0.14781 -0.12499 -0.00476 50 2PZ 0.03416 -0.13120 0.00187 0.22384 0.01091 51 3S 0.89405 -0.14156 -0.56931 -0.43326 0.60678 52 3PX 0.00756 -0.00307 0.07075 -0.37623 0.26719 53 3PY 0.23066 1.39835 -1.23428 -0.71013 0.99057 54 3PZ -0.23473 0.12893 -0.02247 -0.67371 -0.17331 55 4XX -0.01686 -0.00095 -0.00534 0.03487 0.01687 56 4YY 0.04061 0.10536 -0.02703 -0.10281 0.11900 57 4ZZ -0.01763 -0.00949 0.00512 0.01166 -0.02776 58 4XY 0.00926 0.00543 0.00925 -0.00551 0.03033 59 4XZ -0.01053 0.02734 -0.01923 -0.00064 0.03323 60 4YZ 0.00988 -0.01118 0.02536 0.01908 0.00196 61 5 C 1S -0.00328 0.00813 -0.01633 0.00968 0.00236 62 2S -0.02446 0.16299 -0.04359 -0.21289 0.09986 63 2PX 0.11089 0.01681 0.10201 -0.19165 0.07224 64 2PY 0.11465 0.21869 -0.26961 -0.24701 0.31359 65 2PZ -0.03802 -0.03535 0.01106 -0.07113 0.00816 66 3S -0.19797 1.03687 -1.06268 1.02236 1.03894 67 3PX -0.21219 -0.40929 -0.00228 0.33157 -0.57045 68 3PY -0.35869 -1.22108 1.21757 0.85604 -1.51004 69 3PZ 0.03006 -0.28156 0.15787 0.21226 -0.19594 70 4XX 0.00013 0.01949 -0.00852 -0.02257 -0.00755 71 4YY -0.01891 0.05591 -0.05399 0.00891 0.06496 72 4ZZ 0.01567 0.00586 0.01455 -0.01405 -0.00525 73 4XY 0.02041 0.00374 -0.00798 0.01216 0.00562 74 4XZ 0.00804 0.04189 -0.02628 -0.00522 0.01274 75 4YZ 0.01709 0.00148 -0.00648 -0.01825 0.00110 76 6 C 1S -0.00349 -0.00805 0.01632 0.00968 -0.00236 77 2S -0.02859 -0.16236 0.04356 -0.21285 -0.09988 78 2PX 0.11044 -0.01956 -0.10200 -0.19161 -0.07229 79 2PY -0.10902 0.22155 -0.26961 0.24696 0.31366 80 2PZ -0.03710 0.03628 -0.01107 -0.07110 -0.00818 81 3S -0.22438 -1.03161 1.06264 1.02271 -1.03863 82 3PX -0.20165 0.41448 0.00233 0.33127 0.57045 83 3PY 0.32753 -1.22982 1.21762 -0.85572 -1.51033 84 3PZ 0.03723 0.28073 -0.15779 0.21206 0.19590 85 4XX -0.00037 -0.01950 0.00852 -0.02256 0.00755 86 4YY -0.02033 -0.05541 0.05399 0.00892 -0.06495 87 4ZZ 0.01552 -0.00624 -0.01455 -0.01405 0.00525 88 4XY -0.02031 0.00425 -0.00798 -0.01216 0.00561 89 4XZ 0.00697 -0.04208 0.02628 -0.00522 -0.01274 90 4YZ -0.01704 0.00191 -0.00648 0.01826 0.00110 91 7 H 1S 0.07124 0.02413 -0.02867 -0.12741 -0.15063 92 2S 0.06470 -0.23331 0.60255 0.24184 0.10019 93 8 H 1S 0.07060 -0.02590 0.02870 -0.12742 0.15058 94 2S 0.07089 0.23149 -0.60265 0.24164 -0.10012 95 9 H 1S 0.08599 0.08437 -0.12302 0.05176 -0.00661 96 2S 0.12449 0.38718 -0.17254 -0.62230 0.62128 97 10 H 1S 0.08378 -0.08652 0.12302 0.05176 0.00665 98 2S 0.11464 -0.39025 0.17255 -0.62210 -0.62147 99 11 O 1S 0.01285 0.01333 -0.00352 -0.01909 0.01511 100 2S -0.10090 -0.12057 -0.11949 0.17701 -0.10444 101 2PX 0.05701 0.10504 0.06193 -0.01631 -0.04037 102 2PY -0.09145 -0.20028 0.13485 0.23327 -0.22611 103 2PZ 0.00751 -0.02260 -0.00761 0.07722 0.07134 104 3S -0.27031 -0.56999 0.86075 0.36523 -0.58382 105 3PX -0.03213 -0.00370 -0.08858 -0.00848 0.05367 106 3PY 0.32221 0.40315 -0.23409 -0.60522 0.58246 107 3PZ 0.01259 -0.00367 0.03732 0.05367 -0.06602 108 4XX -0.02108 -0.02443 -0.02213 0.05856 -0.02977 109 4YY -0.05016 -0.10280 0.01050 0.08969 -0.08637 110 4ZZ -0.02359 -0.02552 -0.04999 0.03986 -0.03317 111 4XY -0.00446 -0.01027 0.01076 -0.00609 0.00026 112 4XZ -0.01761 -0.00690 0.02764 0.00662 -0.01512 113 4YZ -0.00142 0.02035 -0.00953 -0.02473 0.00601 114 12 O 1S 0.01251 -0.01365 0.00352 -0.01908 -0.01511 115 2S -0.09785 0.12308 0.11949 0.17698 0.10449 116 2PX 0.05434 -0.10645 -0.06191 -0.01633 0.04034 117 2PY 0.08634 -0.20256 0.13485 -0.23321 -0.22615 118 2PZ 0.00807 0.02235 0.00760 0.07723 -0.07131 119 3S -0.25565 0.57679 -0.86075 0.36508 0.58384 120 3PX -0.03206 0.00449 0.08854 -0.00840 -0.05359 121 3PY -0.31190 0.41122 -0.23410 0.60506 0.58259 122 3PZ 0.01269 0.00337 -0.03730 0.05365 0.06604 123 4XX -0.02046 0.02495 0.02213 0.05855 0.02979 124 4YY -0.04756 0.10406 -0.01050 0.08967 0.08638 125 4ZZ -0.02295 0.02610 0.04999 0.03985 0.03318 126 4XY 0.00420 -0.01037 0.01075 0.00609 0.00027 127 4XZ -0.01743 0.00734 -0.02765 0.00662 0.01512 128 4YZ 0.00194 0.02030 -0.00953 0.02472 0.00601 129 13 C 1S -0.00595 0.00007 0.00000 0.00744 0.00000 130 2S -0.00285 0.00007 0.00000 -0.14784 -0.00003 131 2PX 0.13944 -0.00171 0.00005 0.26854 0.00006 132 2PY 0.00496 0.39493 0.03830 0.00009 -0.34779 133 2PZ -0.24845 0.00313 -0.00002 -0.02086 0.00000 134 3S 0.13177 -0.00170 0.00009 -0.24120 -0.00012 135 3PX -0.05521 0.00055 -0.00008 -0.79191 -0.00017 136 3PY -0.01540 -1.22533 0.11277 -0.00039 1.64772 137 3PZ 1.15877 -0.01466 0.00012 -0.04780 -0.00002 138 4XX -0.00249 0.00003 0.00000 -0.02778 0.00000 139 4YY -0.04585 0.00059 0.00000 -0.02022 0.00000 140 4ZZ 0.05350 -0.00069 0.00000 0.03130 0.00000 141 4XY 0.00010 0.00787 -0.02451 0.00000 -0.01947 142 4XZ 0.01242 -0.00015 0.00001 -0.10755 -0.00002 143 4YZ 0.00054 0.04277 0.00921 0.00001 -0.03957 144 14 H 1S -0.17453 0.00221 -0.00004 -0.23982 -0.00002 145 2S -0.41021 0.00523 -0.00001 0.87741 0.00021 146 15 H 1S -0.07507 0.00092 -0.00005 0.41190 0.00007 147 2S -0.53439 0.00678 -0.00006 -0.69090 -0.00015 148 16 C 1S 0.01292 -0.00580 0.01618 -0.00443 0.02484 149 2S -0.03626 -0.10999 -0.13819 -0.02805 0.25538 150 2PX -0.33015 0.17336 0.16021 -0.23967 0.01737 151 2PY 0.16234 0.28393 0.01305 -0.02598 -0.16377 152 2PZ 0.10892 -0.18809 0.09563 -0.01073 0.27228 153 3S -0.25109 0.44134 0.38235 -0.13469 -0.51691 154 3PX 0.57033 -0.23736 -0.51742 0.47836 -0.44477 155 3PY -0.18829 -0.55329 0.03684 -0.14109 0.65655 156 3PZ -0.03347 0.76036 -0.25627 0.15847 -1.10015 157 4XX -0.03656 0.01981 0.00424 0.00943 -0.00049 158 4YY 0.06225 -0.04438 -0.02832 -0.01765 0.04595 159 4ZZ -0.00589 0.02630 0.02730 -0.01327 0.00555 160 4XY -0.01719 -0.02496 0.01873 -0.03071 0.04711 161 4XZ -0.04180 0.00415 0.01586 0.00039 0.03148 162 4YZ 0.00757 -0.03565 0.00079 0.03131 0.04068 163 17 H 1S 0.08175 -0.16388 0.03382 -0.01349 0.14046 164 2S -0.07860 0.29934 0.06594 0.10147 -0.27257 165 18 C 1S 0.00235 -0.01350 0.00063 0.01954 0.01826 166 2S -0.35383 -0.07384 -0.07782 -0.07964 -0.00292 167 2PX -0.11310 -0.05797 0.24815 0.12436 0.29021 168 2PY 0.00258 0.18982 0.40855 -0.17676 0.03472 169 2PZ -0.22266 0.03929 0.03607 -0.03207 0.10663 170 3S 0.60533 0.67535 0.74434 0.58050 -0.27031 171 3PX 0.30600 0.47737 -0.46849 -0.28136 -1.15866 172 3PY -0.04087 -0.69022 -1.45761 0.49567 -0.16835 173 3PZ 0.56767 -0.02803 -0.04564 -0.04562 -0.38951 174 4XX 0.02273 -0.02232 -0.02696 0.01702 0.00637 175 4YY -0.04701 0.03312 0.06145 0.00451 0.00474 176 4ZZ -0.01254 -0.01602 -0.03037 -0.01307 -0.01431 177 4XY -0.01951 0.01591 -0.00688 -0.00856 -0.02287 178 4XZ -0.01008 -0.02932 -0.02386 0.02074 0.00892 179 4YZ 0.00213 0.01433 -0.00843 0.01334 -0.01912 180 19 H 1S 0.13440 -0.06302 0.06390 0.06430 0.12950 181 2S 0.13974 0.41099 0.21438 -0.44097 -0.58112 182 20 C 1S 0.01306 0.00548 -0.01618 -0.00442 -0.02485 183 2S -0.03350 0.11091 0.13813 -0.02792 -0.25540 184 2PX -0.33445 -0.16493 -0.16025 -0.23964 -0.01748 185 2PY -0.15498 0.28795 0.01306 0.02599 -0.16383 186 2PZ 0.11360 0.18522 -0.09563 -0.01058 -0.27229 187 3S -0.26207 -0.43496 -0.38240 -0.13488 0.51687 188 3PX 0.57624 0.22291 0.51754 0.47805 0.44505 189 3PY 0.17394 -0.55793 0.03668 0.14111 0.65675 190 3PZ -0.05252 -0.75922 0.25626 0.15779 1.10021 191 4XX -0.03706 -0.01889 -0.00424 0.00944 0.00051 192 4YY 0.06335 0.04278 0.02832 -0.01764 -0.04598 193 4ZZ -0.00654 -0.02613 -0.02730 -0.01326 -0.00556 194 4XY 0.01656 -0.02538 0.01874 0.03069 0.04711 195 4XZ -0.04189 -0.00308 -0.01588 0.00040 -0.03149 196 4YZ -0.00847 -0.03544 0.00080 -0.03132 0.04068 197 21 H 1S 0.08591 0.16173 -0.03382 -0.01345 -0.14050 198 2S -0.08633 -0.29721 -0.06605 0.10158 0.27269 199 22 C 1S 0.00270 0.01344 -0.00063 0.01954 -0.01825 200 2S -0.35189 0.08278 0.07772 -0.07958 0.00286 201 2PX -0.11156 0.06085 -0.24819 0.12448 -0.29016 202 2PY 0.00216 0.18983 0.40855 0.17677 0.03484 203 2PZ -0.22357 -0.03365 -0.03611 -0.03204 -0.10661 204 3S 0.58831 -0.69037 -0.74419 0.57995 0.27064 205 3PX 0.29382 -0.48502 0.46854 -0.28198 1.15851 206 3PY 0.02352 -0.69102 -1.45757 -0.49574 -0.16875 207 3PZ 0.56820 0.01372 0.04581 -0.04585 0.38938 208 4XX 0.02330 0.02174 0.02695 0.01702 -0.00638 209 4YY -0.04783 -0.03193 -0.06147 0.00450 -0.00474 210 4ZZ -0.01214 0.01633 0.03038 -0.01307 0.01431 211 4XY 0.01990 0.01539 -0.00689 0.00857 -0.02287 212 4XZ -0.00933 0.02957 0.02386 0.02073 -0.00891 213 4YZ -0.00176 0.01438 -0.00843 -0.01334 -0.01913 214 23 H 1S 0.13599 0.05961 -0.06390 0.06433 -0.12947 215 2S 0.12926 -0.41441 -0.21426 -0.44124 0.58085 101 102 103 104 105 V V V V V Eigenvalues -- 0.81980 0.82479 0.82489 0.82716 0.83429 1 1 C 1S 0.01096 -0.01475 -0.00122 -0.00635 0.00228 2 2S -0.04903 -0.16127 0.32797 -0.30823 -0.32282 3 2PX -0.12518 0.00424 -0.01532 -0.06611 -0.13009 4 2PY -0.00600 0.12006 -0.04568 -0.08521 -0.07330 5 2PZ 0.13162 -0.05991 -0.06546 0.07468 0.09148 6 3S 0.84066 -0.63190 -1.22344 2.35342 2.40509 7 3PX 0.18914 -0.04102 0.10200 0.03255 0.39062 8 3PY -0.17438 0.28509 -0.09192 1.27892 0.53045 9 3PZ -0.35933 0.16244 0.40256 -0.04779 -0.16946 10 4XX 0.03987 -0.01100 -0.00664 -0.02496 0.00263 11 4YY 0.02281 -0.10857 0.00080 0.05784 0.04260 12 4ZZ -0.03186 0.03893 0.02290 -0.02336 -0.03208 13 4XY -0.00707 0.02672 0.00510 -0.00347 -0.00294 14 4XZ 0.01366 -0.00917 0.01106 0.00390 0.00511 15 4YZ 0.00112 0.00282 0.01877 0.00682 -0.00542 16 2 C 1S 0.00344 0.01084 0.00045 0.02317 0.01863 17 2S 0.29129 -0.32257 0.01938 -0.02274 -0.04146 18 2PX 0.08314 -0.00881 -0.26874 0.17914 0.26142 19 2PY -0.13624 0.19381 -0.18218 0.01740 -0.07883 20 2PZ -0.02526 -0.05674 -0.01578 0.17679 0.13820 21 3S -0.79941 0.69276 0.39154 -1.44337 -0.25098 22 3PX -0.23049 0.07473 1.23960 -1.14126 -1.11404 23 3PY 0.51283 -0.54248 0.24398 -0.66666 0.34597 24 3PZ 0.11902 -0.07624 0.33049 -1.11729 -0.55654 25 4XX -0.01531 -0.00773 0.00592 -0.01014 -0.00892 26 4YY 0.00749 0.00094 0.02961 -0.01780 0.00766 27 4ZZ 0.04661 -0.01102 -0.00615 -0.00171 -0.00268 28 4XY -0.00304 -0.01926 -0.01426 0.01336 0.01594 29 4XZ 0.02428 -0.03753 -0.00054 -0.00781 0.00576 30 4YZ -0.01342 0.02423 -0.00381 0.00709 0.00225 31 3 C 1S 0.00345 0.01083 -0.00004 -0.02318 -0.01864 32 2S 0.29126 -0.32159 -0.03181 0.02302 0.04162 33 2PX 0.08358 -0.01904 0.26816 -0.17919 -0.26142 34 2PY 0.13599 -0.18686 -0.18949 0.01759 -0.07874 35 2PZ -0.02517 -0.05738 0.01365 -0.17677 -0.13817 36 3S -0.80016 0.70815 -0.36440 1.44268 0.25063 37 3PX -0.23247 0.12207 -1.23568 1.14127 1.11396 38 3PY -0.51252 0.53257 0.26477 -0.66730 0.34567 39 3PZ 0.11817 -0.06301 -0.33323 1.11738 0.55655 40 4XX -0.01532 -0.00749 -0.00617 0.01015 0.00891 41 4YY 0.00745 0.00205 -0.02956 0.01780 -0.00766 42 4ZZ 0.04662 -0.01124 0.00567 0.00173 0.00269 43 4XY 0.00302 0.01979 -0.01355 0.01335 0.01594 44 4XZ 0.02428 -0.03751 -0.00088 0.00784 -0.00575 45 4YZ 0.01341 -0.02406 -0.00474 0.00712 0.00225 46 4 C 1S 0.01097 -0.01478 0.00065 0.00637 -0.00228 47 2S -0.04954 -0.14855 -0.33371 0.30838 0.32285 48 2PX -0.12518 0.00371 0.01567 0.06611 0.13002 49 2PY 0.00594 -0.11835 -0.05013 -0.08513 -0.07328 50 2PZ 0.13172 -0.06240 0.06301 -0.07464 -0.09140 51 3S 0.84288 -0.67939 1.19802 -2.35294 -2.40482 52 3PX 0.18895 -0.03722 -0.10382 -0.03250 -0.39049 53 3PY 0.17414 -0.28020 -0.10246 1.27936 0.53040 54 3PZ -0.35990 0.17751 -0.39583 0.04768 0.16929 55 4XX 0.03987 -0.01123 0.00617 0.02497 -0.00261 56 4YY 0.02283 -0.10849 -0.00486 -0.05775 -0.04259 57 4ZZ -0.03189 0.03978 -0.02139 0.02333 0.03206 58 4XY 0.00708 -0.02690 0.00410 -0.00347 -0.00293 59 4XZ 0.01366 -0.00875 -0.01141 -0.00389 -0.00510 60 4YZ -0.00109 -0.00351 0.01866 0.00682 -0.00541 61 5 C 1S 0.00219 -0.01039 0.00073 -0.01974 -0.01624 62 2S 0.24989 -0.00819 -0.01287 0.12449 0.12943 63 2PX -0.04896 0.07479 0.05363 0.30873 0.23251 64 2PY 0.05105 0.00305 0.12533 0.21021 -0.03519 65 2PZ -0.04753 0.01422 -0.06367 0.24481 0.23994 66 3S -0.49363 0.07671 0.19015 1.42258 0.30008 67 3PX 0.00334 -0.06861 -0.19393 -1.64166 -1.11615 68 3PY -0.21638 0.15250 -0.40353 -1.14447 0.17831 69 3PZ 0.12847 -0.01868 0.21671 -1.31669 -1.18808 70 4XX -0.01112 -0.00786 -0.02493 0.00431 0.02835 71 4YY 0.02100 0.01138 0.02220 0.05571 0.00437 72 4ZZ 0.01681 -0.00752 0.00571 0.00247 0.00472 73 4XY 0.01911 -0.04893 0.00157 -0.01531 -0.01505 74 4XZ 0.01354 -0.03039 -0.00667 -0.00161 0.00345 75 4YZ -0.01507 -0.02000 -0.00105 -0.01683 -0.01245 76 6 C 1S 0.00219 -0.01034 -0.00113 0.01975 0.01624 77 2S 0.24993 -0.00882 0.01228 -0.12444 -0.12941 78 2PX -0.04900 0.07642 -0.05066 -0.30876 -0.23257 79 2PY -0.05085 -0.00753 0.12513 0.21022 -0.03514 80 2PZ -0.04742 0.01157 0.06426 -0.24480 -0.23997 81 3S -0.49381 0.08247 -0.18665 -1.42266 -0.30011 82 3PX 0.00342 -0.07418 0.19103 1.64160 1.11627 83 3PY 0.21582 -0.13847 -0.40908 -1.14446 0.17816 84 3PZ 0.12805 -0.00923 -0.21755 1.31656 1.18817 85 4XX -0.01109 -0.00879 0.02464 -0.00430 -0.02836 86 4YY 0.02097 0.01214 -0.02179 -0.05571 -0.00437 87 4ZZ 0.01681 -0.00730 -0.00601 -0.00247 -0.00472 88 4XY -0.01910 0.04882 0.00343 -0.01535 -0.01507 89 4XZ 0.01355 -0.03062 0.00551 0.00163 -0.00344 90 4YZ 0.01507 0.02002 -0.00032 -0.01685 -0.01245 91 7 H 1S 0.05641 -0.02269 -0.05357 0.06711 0.13271 92 2S 0.24178 -0.26284 0.53354 -0.77173 -0.41508 93 8 H 1S 0.05648 -0.02471 0.05265 -0.06715 -0.13269 94 2S 0.24089 -0.24219 -0.54339 0.77212 0.41520 95 9 H 1S 0.04274 -0.25399 -0.01448 -0.20593 -0.15315 96 2S 0.10024 0.21595 0.16860 1.33325 0.78294 97 10 H 1S 0.04273 -0.25415 0.00490 0.20610 0.15323 98 2S 0.10013 0.22073 -0.16032 -1.33332 -0.78308 99 11 O 1S 0.00373 -0.01224 0.00009 0.00073 -0.00354 100 2S 0.04397 0.15164 0.04986 0.06661 -0.03204 101 2PX -0.12953 0.01433 -0.00637 -0.01979 0.03012 102 2PY -0.05101 0.24043 0.02401 0.08340 0.06377 103 2PZ 0.10351 0.00736 0.07900 0.02660 -0.02505 104 3S -0.35679 0.18224 -0.24396 -0.25539 0.28363 105 3PX 0.08872 -0.00535 0.03431 0.04565 0.04278 106 3PY 0.17193 -0.58172 -0.02592 -0.18579 -0.23496 107 3PZ -0.05703 0.01397 0.00580 -0.03009 0.00671 108 4XX 0.01598 0.05316 0.03075 0.01544 -0.01481 109 4YY -0.01028 0.08120 -0.00951 0.05532 0.02361 110 4ZZ 0.01137 0.05231 0.02822 0.01018 -0.01650 111 4XY -0.00008 0.01578 0.00340 0.00572 -0.00090 112 4XZ -0.01967 0.02283 -0.01000 0.00745 0.02658 113 4YZ -0.00771 0.00801 0.00084 0.00338 0.00527 114 12 O 1S 0.00373 -0.01223 -0.00054 -0.00072 0.00354 115 2S 0.04392 0.15338 -0.04423 -0.06671 0.03203 116 2PX -0.12951 0.01409 0.00705 0.01975 -0.03013 117 2PY 0.05100 -0.24113 0.01499 0.08360 0.06381 118 2PZ 0.10341 0.01029 -0.07878 -0.02658 0.02507 119 3S -0.35640 0.17322 0.25089 0.25511 -0.28363 120 3PX 0.08863 -0.00407 -0.03455 -0.04560 -0.04281 121 3PY -0.17187 0.58221 -0.00408 -0.18630 -0.23503 122 3PZ -0.05704 0.01421 -0.00521 0.03005 -0.00671 123 4XX 0.01595 0.05427 -0.02877 -0.01548 0.01481 124 4YY -0.01025 0.08076 0.01254 -0.05538 -0.02362 125 4ZZ 0.01133 0.05333 -0.02626 -0.01022 0.01649 126 4XY 0.00008 -0.01589 0.00282 0.00573 -0.00090 127 4XZ -0.01966 0.02243 0.01087 -0.00746 -0.02659 128 4YZ 0.00771 -0.00803 0.00052 0.00339 0.00528 129 13 C 1S 0.03353 -0.00398 -0.00010 0.00000 0.00001 130 2S -0.16691 0.11267 0.00220 -0.00006 -0.00002 131 2PX -0.23463 -0.54548 -0.01002 0.00018 0.00002 132 2PY 0.00024 -0.00699 0.37467 0.00143 -0.04976 133 2PZ 0.09272 0.19253 0.00352 -0.00006 0.00000 134 3S 0.99089 -0.21960 -0.00449 0.00014 0.00004 135 3PX 0.04691 1.77999 0.03310 -0.00064 -0.00015 136 3PY -0.00097 0.02892 -1.54173 0.44034 -0.04195 137 3PZ -0.77630 0.06600 0.00175 -0.00007 -0.00014 138 4XX 0.01255 0.01084 0.00020 0.00000 0.00000 139 4YY 0.00661 -0.02889 -0.00054 0.00001 0.00001 140 4ZZ 0.00947 0.03113 0.00058 -0.00001 0.00000 141 4XY 0.00000 -0.00006 0.00288 -0.01649 0.03343 142 4XZ 0.03260 0.06587 0.00122 -0.00003 -0.00001 143 4YZ 0.00001 -0.00041 0.02117 -0.05056 0.03344 144 14 H 1S 0.17195 -0.00368 -0.00017 0.00002 0.00002 145 2S -0.14890 -1.20363 -0.02244 0.00043 0.00014 146 15 H 1S 0.09076 -0.30009 -0.00569 0.00014 0.00006 147 2S 0.31437 0.90801 0.01676 -0.00033 -0.00004 148 16 C 1S 0.00737 0.01270 0.03269 0.01939 -0.00180 149 2S 0.28740 -0.24371 -0.28843 -0.06038 -0.10960 150 2PX -0.20218 -0.05426 -0.18713 0.05143 0.15889 151 2PY -0.40280 -0.00751 -0.30989 -0.41320 0.17737 152 2PZ -0.06527 0.08437 -0.32394 -0.07280 -0.01852 153 3S -1.32976 0.47078 0.58754 -0.74856 1.42821 154 3PX 0.75221 -0.30438 0.83681 0.08379 -0.72168 155 3PY 1.35781 -0.04809 0.88219 1.77280 -1.11010 156 3PZ 0.29447 -0.00806 1.57461 0.11880 -0.24142 157 4XX -0.00797 -0.03782 -0.04705 -0.02148 0.02429 158 4YY 0.00248 0.04696 0.04581 0.03582 0.00765 159 4ZZ 0.00329 -0.02145 -0.02316 -0.03703 -0.01723 160 4XY -0.00508 0.00606 0.01157 -0.02439 0.03880 161 4XZ 0.00860 -0.02754 -0.02383 -0.01312 0.02664 162 4YZ -0.00246 0.00713 0.00343 -0.00089 0.03721 163 17 H 1S 0.13866 0.18379 0.21032 0.22412 -0.01750 164 2S -0.67725 -0.23861 -1.20635 -1.12812 0.39660 165 18 C 1S -0.01312 -0.02035 0.01973 -0.01079 0.00340 166 2S 0.23884 -0.06612 -0.24523 0.11487 0.12128 167 2PX -0.19190 -0.17378 0.06895 -0.20624 0.28355 168 2PY 0.11807 0.16260 -0.24317 0.24185 -0.38979 169 2PZ -0.28002 -0.10856 0.11998 -0.25398 0.39476 170 3S 0.25127 -0.36788 0.85523 1.23321 -2.10610 171 3PX 0.82713 0.34836 0.25305 1.21888 -1.46382 172 3PY -0.34992 -0.46982 1.12885 -1.47444 1.69958 173 3PZ 0.88348 0.29675 -0.14892 1.10251 -1.74528 174 4XX 0.04250 0.00957 0.02511 0.00919 -0.01222 175 4YY 0.00773 -0.02344 -0.04767 0.04579 -0.06363 176 4ZZ 0.00067 -0.00417 -0.00078 0.00600 0.01891 177 4XY 0.08642 -0.01599 -0.01659 -0.00751 -0.01548 178 4XZ 0.01459 -0.02935 0.03308 0.01649 -0.00147 179 4YZ 0.07456 0.01210 -0.01074 -0.00492 -0.01330 180 19 H 1S -0.30455 -0.06830 0.18987 -0.13130 0.21481 181 2S 1.05777 0.52215 -0.70304 1.15930 -1.49467 182 20 C 1S 0.00734 0.01390 -0.03219 -0.01940 0.00180 183 2S 0.28771 -0.25426 0.27879 0.06059 0.10977 184 2PX -0.20184 -0.06132 0.18516 -0.05147 -0.15890 185 2PY 0.40246 0.01884 -0.30992 -0.41318 0.17747 186 2PZ -0.06491 0.07225 0.32706 0.07277 0.01845 187 3S -1.33027 0.49265 -0.56808 0.74818 -1.42864 188 3PX 0.75084 -0.27276 -0.84835 -0.08330 0.72178 189 3PY -1.35677 0.01613 0.88489 1.77274 -1.11038 190 3PZ 0.29260 0.05078 -1.57443 -0.11895 0.24157 191 4XX -0.00791 -0.03954 0.04562 0.02151 -0.02427 192 4YY 0.00244 0.04860 -0.04402 -0.03584 -0.00767 193 4ZZ 0.00331 -0.02227 0.02234 0.03704 0.01724 194 4XY 0.00510 -0.00648 0.01131 -0.02439 0.03881 195 4XZ 0.00864 -0.02841 0.02276 0.01314 -0.02662 196 4YZ 0.00246 -0.00726 0.00317 -0.00089 0.03722 197 21 H 1S 0.13843 0.19137 -0.20350 -0.22421 0.01747 198 2S -0.67583 -0.28282 1.19738 1.12824 -0.39659 199 22 C 1S -0.01314 -0.01959 -0.02046 0.01081 -0.00339 200 2S 0.23921 -0.07535 0.24226 -0.11481 -0.12118 201 2PX -0.19198 -0.17099 -0.07523 0.20642 -0.28357 202 2PY -0.11827 -0.15333 -0.24899 0.24197 -0.38973 203 2PZ -0.28008 -0.10392 -0.12358 0.25403 -0.39475 204 3S 0.24977 -0.33603 -0.86874 -1.23292 2.10627 205 3PX 0.82678 0.35700 -0.24066 -1.21935 1.46402 206 3PY 0.35096 0.42665 1.14539 -1.47475 1.69940 207 3PZ 0.88330 0.29059 0.15886 -1.10259 1.74523 208 4XX 0.04246 0.01050 -0.02480 -0.00919 0.01223 209 4YY 0.00778 -0.02523 0.04674 -0.04577 0.06365 210 4ZZ 0.00069 -0.00420 0.00064 -0.00600 -0.01892 211 4XY -0.08644 0.01658 -0.01587 -0.00753 -0.01549 212 4XZ 0.01455 -0.02811 -0.03417 -0.01646 0.00148 213 4YZ -0.07457 -0.01170 -0.01109 -0.00491 -0.01333 214 23 H 1S -0.30475 -0.06112 -0.19191 0.13136 -0.21483 215 2S 1.05843 0.49503 0.72089 -1.15972 1.49466 106 107 108 109 110 V V V V V Eigenvalues -- 0.84799 0.86109 0.88185 0.88397 0.89341 1 1 C 1S -0.00901 0.00086 -0.01010 -0.00309 0.01661 2 2S -0.14089 0.05068 -0.22330 -0.24988 0.26857 3 2PX -0.16491 0.18017 -0.09603 0.04763 0.13710 4 2PY 0.03045 0.00100 0.03347 0.04799 -0.09459 5 2PZ 0.04885 -0.04375 0.09776 0.12849 0.04153 6 3S 0.26894 -0.32070 0.45964 1.09625 -0.78779 7 3PX 0.45275 -0.63706 0.16820 -0.47905 -0.63545 8 3PY 0.20936 -0.15612 -0.19459 0.24112 -0.40102 9 3PZ 0.17634 -0.16747 -0.61006 -0.49821 -0.38756 10 4XX 0.00976 -0.02422 0.03072 0.01633 0.03415 11 4YY -0.06357 0.02279 -0.09412 0.00251 0.00998 12 4ZZ 0.00868 0.01370 0.00192 -0.03115 -0.00035 13 4XY -0.03177 -0.01907 0.00546 -0.03254 -0.01774 14 4XZ -0.00320 -0.01044 -0.00286 -0.00801 0.01396 15 4YZ -0.02397 0.00075 -0.02349 -0.01163 -0.00887 16 2 C 1S 0.02658 -0.01423 -0.00131 0.01629 -0.00814 17 2S -0.18264 0.24993 0.17684 0.18087 0.23918 18 2PX 0.15210 -0.12682 0.10982 0.28463 -0.07141 19 2PY 0.10764 -0.15279 -0.28707 0.03814 -0.15182 20 2PZ 0.33878 -0.18219 -0.48425 0.14399 -0.15180 21 3S -0.15367 -0.80525 -0.00379 -0.80050 -0.71750 22 3PX -0.60310 0.25478 -0.29689 -0.77986 0.01578 23 3PY -0.98341 0.43839 1.39994 0.18960 0.41116 24 3PZ -1.16056 0.35657 1.30550 -0.50615 0.23331 25 4XX -0.00398 0.00837 0.01209 -0.02133 0.00550 26 4YY -0.02817 0.01778 0.04891 0.01630 0.02084 27 4ZZ 0.00422 -0.00171 -0.01842 0.03138 0.00093 28 4XY 0.00330 -0.02737 -0.00687 0.03019 0.00513 29 4XZ 0.02229 -0.02160 -0.02416 0.03699 0.00827 30 4YZ 0.00575 -0.02825 -0.02430 0.01847 -0.06758 31 3 C 1S -0.02658 -0.01423 0.00126 0.01629 -0.00814 32 2S 0.18262 0.24993 -0.17716 0.18042 0.23931 33 2PX -0.15211 -0.12685 -0.11056 0.28438 -0.07134 34 2PY 0.10765 0.15279 -0.28691 -0.03898 0.15206 35 2PZ -0.33877 -0.18214 0.48378 0.14519 -0.15214 36 3S 0.15362 -0.80518 0.00559 -0.80067 -0.71754 37 3PX 0.60311 0.25485 0.29889 -0.77908 0.01557 38 3PY -0.98351 -0.43846 1.40030 -0.18554 -0.41234 39 3PZ 1.16052 0.35645 -1.30404 -0.50933 0.23420 40 4XX 0.00398 0.00836 -0.01203 -0.02137 0.00550 41 4YY 0.02816 0.01777 -0.04893 0.01617 0.02087 42 4ZZ -0.00421 -0.00169 0.01832 0.03143 0.00092 43 4XY 0.00331 0.02737 -0.00683 -0.03020 -0.00512 44 4XZ -0.02230 -0.02159 0.02409 0.03706 0.00826 45 4YZ 0.00575 0.02825 -0.02422 -0.01854 0.06760 46 4 C 1S 0.00901 0.00086 0.01012 -0.00307 0.01660 47 2S 0.14088 0.05074 0.22408 -0.24929 0.26843 48 2PX 0.16488 0.18020 0.09598 0.04786 0.13706 49 2PY 0.03040 -0.00100 0.03368 -0.04789 0.09454 50 2PZ -0.04883 -0.04376 -0.09810 0.12823 0.04160 51 3S -0.26888 -0.32074 -0.46272 1.09485 -0.78747 52 3PX -0.45272 -0.63716 -0.16720 -0.47933 -0.63550 53 3PY 0.20947 0.15625 -0.19375 -0.24168 0.40131 54 3PZ -0.17637 -0.16748 0.61126 -0.49658 -0.38810 55 4XX -0.00976 -0.02422 -0.03075 0.01626 0.03417 56 4YY 0.06357 0.02282 0.09414 0.00275 0.00993 57 4ZZ -0.00868 0.01369 -0.00185 -0.03115 -0.00035 58 4XY -0.03177 0.01908 0.00540 0.03255 0.01773 59 4XZ 0.00320 -0.01044 0.00288 -0.00800 0.01396 60 4YZ -0.02397 -0.00076 -0.02352 0.01157 0.00888 61 5 C 1S 0.01572 0.00482 0.00321 -0.00191 -0.01420 62 2S -0.08421 -0.68855 0.11500 -0.09759 0.06274 63 2PX -0.31073 -0.19769 -0.08496 -0.03128 0.32123 64 2PY -0.34587 -0.21671 -0.14489 -0.04250 0.16500 65 2PZ -0.20675 -0.14762 0.03581 -0.02459 0.23031 66 3S -0.40712 1.77916 -0.74062 0.28017 0.19073 67 3PX 0.92965 0.35373 0.37823 -0.01366 -0.80581 68 3PY 1.56553 0.67722 0.58327 0.11494 -0.10333 69 3PZ 0.55198 0.16538 -0.19130 0.02588 -0.63938 70 4XX 0.03633 0.02121 0.03843 -0.01847 0.01437 71 4YY -0.06796 -0.06215 -0.02414 -0.01210 -0.00622 72 4ZZ 0.00418 -0.04044 -0.00157 0.00352 0.01060 73 4XY 0.01487 0.04600 0.00457 0.01763 -0.05754 74 4XZ 0.04921 0.01256 0.02321 -0.00908 -0.04309 75 4YZ 0.00629 0.04113 0.00836 -0.00377 -0.05775 76 6 C 1S -0.01572 0.00482 -0.00322 -0.00192 -0.01420 77 2S 0.08431 -0.68857 -0.11459 -0.09785 0.06283 78 2PX 0.31069 -0.19766 0.08528 -0.03106 0.32117 79 2PY -0.34592 0.21669 -0.14517 0.04213 -0.16496 80 2PZ 0.20672 -0.14759 -0.03556 -0.02467 0.23034 81 3S 0.40700 1.77925 0.73954 0.28209 0.19015 82 3PX -0.92952 0.35367 -0.37872 -0.01466 -0.80555 83 3PY 1.56563 -0.67708 0.58389 -0.11346 0.10321 84 3PZ -0.55186 0.16535 0.19081 0.02634 -0.63946 85 4XX -0.03633 0.02120 -0.03837 -0.01857 0.01440 86 4YY 0.06797 -0.06213 0.02417 -0.01204 -0.00624 87 4ZZ -0.00417 -0.04044 0.00157 0.00353 0.01060 88 4XY 0.01489 -0.04600 0.00465 -0.01762 0.05754 89 4XZ -0.04920 0.01254 -0.02322 -0.00914 -0.04308 90 4YZ 0.00630 -0.04113 0.00840 0.00379 0.05774 91 7 H 1S 0.19917 -0.21304 -0.25511 0.10524 -0.29934 92 2S -1.10945 0.70707 1.23369 -0.44534 0.59522 93 8 H 1S -0.19917 -0.21302 0.25470 0.10592 -0.29951 94 2S 1.10951 0.70703 -1.23233 -0.44855 0.59613 95 9 H 1S 0.30465 0.25661 0.08800 0.11722 -0.28215 96 2S -1.29006 -1.05989 -0.27061 -0.13623 0.94703 97 10 H 1S -0.30468 0.25657 -0.08849 0.11699 -0.28212 98 2S 1.29010 -1.05980 0.27177 -0.13551 0.94694 99 11 O 1S 0.00727 0.00363 0.00362 -0.00287 0.00596 100 2S -0.12778 -0.06953 -0.20491 -0.00922 0.04574 101 2PX -0.04515 -0.00496 0.00919 -0.02315 -0.05763 102 2PY -0.08850 -0.02710 -0.13085 -0.04596 0.01538 103 2PZ 0.02849 0.03301 -0.04951 0.11186 0.13402 104 3S 0.05617 0.06363 0.42597 -0.03621 -0.17007 105 3PX 0.10401 0.06429 0.06429 0.06615 0.16510 106 3PY 0.23390 0.07220 0.25094 0.04487 0.07615 107 3PZ -0.03836 -0.04666 -0.04435 -0.04832 -0.10338 108 4XX -0.03621 -0.02696 -0.06872 0.00429 0.00357 109 4YY -0.04881 -0.01914 -0.07768 -0.03442 0.04330 110 4ZZ -0.03924 -0.01109 -0.05650 0.00294 -0.00276 111 4XY -0.01492 -0.03109 0.00760 -0.01842 -0.00378 112 4XZ 0.01112 0.01109 0.02590 -0.01683 0.01718 113 4YZ -0.00425 -0.01100 0.01201 -0.00764 -0.01171 114 12 O 1S -0.00727 0.00363 -0.00361 -0.00288 0.00596 115 2S 0.12782 -0.06949 0.20493 -0.00867 0.04561 116 2PX 0.04511 -0.00493 -0.00920 -0.02318 -0.05760 117 2PY -0.08852 0.02705 -0.13094 0.04564 -0.01531 118 2PZ -0.02849 0.03300 0.04932 0.11197 0.13399 119 3S -0.05627 0.06362 -0.42596 -0.03740 -0.16973 120 3PX -0.10395 0.06423 -0.06432 0.06600 0.16508 121 3PY 0.23393 -0.07209 0.25092 -0.04425 -0.07628 122 3PZ 0.03836 -0.04665 0.04437 -0.04820 -0.10342 123 4XX 0.03622 -0.02694 0.06870 0.00447 0.00353 124 4YY 0.04882 -0.01912 0.07777 -0.03422 0.04326 125 4ZZ 0.03926 -0.01108 0.05648 0.00309 -0.00279 126 4XY -0.01493 0.03109 0.00756 0.01844 0.00378 127 4XZ -0.01112 0.01109 -0.02585 -0.01690 0.01720 128 4YZ -0.00424 0.01100 0.01199 0.00767 0.01170 129 13 C 1S 0.00000 -0.01089 0.00002 -0.01636 -0.01430 130 2S -0.00002 0.38391 -0.00075 0.53183 -0.00489 131 2PX -0.00006 0.05318 0.00063 -0.43639 0.10022 132 2PY -0.00384 0.00000 -0.03906 -0.00003 0.00001 133 2PZ 0.00003 0.15845 -0.00052 0.34310 -0.06465 134 3S -0.00004 -0.52632 0.00146 -0.77069 0.47877 135 3PX 0.00010 0.32687 -0.00103 0.64152 -0.19057 136 3PY 0.38713 -0.00004 0.06077 0.00006 0.00001 137 3PZ -0.00010 0.10782 0.00148 -1.09867 0.11967 138 4XX 0.00001 -0.03330 -0.00004 0.01047 -0.05425 139 4YY -0.00001 0.03788 -0.00014 0.11117 0.02123 140 4ZZ 0.00000 0.05292 0.00008 -0.05297 0.02801 141 4XY 0.00314 0.00000 -0.02640 -0.00003 0.00001 142 4XZ 0.00000 0.05161 -0.00011 0.08298 0.00540 143 4YZ -0.02593 0.00000 0.00674 0.00000 0.00000 144 14 H 1S 0.00004 -0.24512 -0.00016 0.06593 -0.23947 145 2S -0.00004 -0.02293 0.00017 -0.07125 0.12774 146 15 H 1S 0.00003 -0.33980 0.00062 -0.46536 -0.09060 147 2S 0.00008 0.43716 -0.00221 1.54934 -0.18750 148 16 C 1S 0.02269 0.00406 -0.00092 0.01105 0.00508 149 2S -0.15978 -0.08797 -0.01526 0.18120 -0.21811 150 2PX 0.07476 0.14273 0.15222 -0.09463 0.01338 151 2PY -0.28683 -0.07922 -0.13190 -0.07564 -0.31109 152 2PZ -0.04012 -0.02592 -0.11034 0.03339 -0.11375 153 3S 0.54460 0.53585 -0.31859 -0.30114 0.71739 154 3PX -0.43433 -0.41721 0.09626 0.06382 -0.10024 155 3PY 1.01274 0.12786 0.34961 0.23826 0.59846 156 3PZ -0.17835 -0.13549 0.31210 -0.03175 -0.00033 157 4XX 0.00471 -0.01560 -0.03286 -0.01633 -0.03217 158 4YY 0.03166 0.03452 0.03886 0.00783 0.02522 159 4ZZ -0.03817 -0.01445 -0.01580 0.04225 -0.02052 160 4XY 0.00802 -0.00184 0.01163 0.03688 0.01795 161 4XZ 0.00990 0.00450 -0.01111 0.03282 0.01619 162 4YZ 0.02181 -0.00517 0.01039 -0.03081 0.01047 163 17 H 1S 0.19469 0.16154 0.13025 -0.03177 0.19701 164 2S -0.84402 -0.28574 -0.44250 -0.04050 -0.68692 165 18 C 1S 0.00446 -0.00805 -0.00699 0.01805 0.01127 166 2S 0.01526 0.18751 0.32459 -0.07874 -0.00632 167 2PX 0.11900 -0.11975 -0.21005 0.21940 0.13601 168 2PY 0.07251 0.14414 -0.15530 -0.20162 -0.09127 169 2PZ 0.05221 -0.11310 -0.03131 0.21780 0.04233 170 3S 0.20246 -0.85100 -0.89135 0.51881 -0.00866 171 3PX -0.41925 0.19195 1.02836 -0.40743 -0.24305 172 3PY -0.58894 -0.48010 0.56913 0.35176 -0.01272 173 3PZ -0.33774 0.15915 0.42984 -0.27547 -0.13859 174 4XX -0.00829 -0.00462 0.02707 0.03210 0.00700 175 4YY 0.01155 0.00620 -0.01295 0.01279 0.00270 176 4ZZ 0.00117 0.01634 0.02768 -0.05478 -0.00529 177 4XY -0.01643 -0.00107 -0.01165 -0.03463 -0.02923 178 4XZ 0.00842 -0.00958 0.01659 0.03626 0.03832 179 4YZ -0.01159 -0.00643 -0.01499 -0.02657 -0.04336 180 19 H 1S 0.03372 -0.04604 0.03463 0.26742 0.17885 181 2S -0.16427 0.48473 0.46119 -0.72469 -0.36025 182 20 C 1S -0.02269 0.00406 0.00090 0.01105 0.00508 183 2S 0.15983 -0.08794 0.01466 0.18116 -0.21812 184 2PX -0.07486 0.14273 -0.15200 -0.09497 0.01351 185 2PY -0.28685 0.07914 -0.13178 0.07533 0.31119 186 2PZ 0.04016 -0.02588 0.11020 0.03367 -0.11388 187 3S -0.54476 0.53577 0.31967 -0.29992 0.71694 188 3PX 0.43458 -0.41727 -0.09638 0.06344 -0.10014 189 3PY 1.01280 -0.12763 0.34950 -0.23743 -0.59872 190 3PZ 0.17831 -0.13560 -0.31209 -0.03261 0.00008 191 4XX -0.00471 -0.01559 0.03288 -0.01625 -0.03221 192 4YY -0.03166 0.03451 -0.03886 0.00773 0.02525 193 4ZZ 0.03817 -0.01444 0.01567 0.04229 -0.02053 194 4XY 0.00802 0.00186 0.01170 -0.03685 -0.01794 195 4XZ -0.00990 0.00450 0.01104 0.03285 0.01618 196 4YZ 0.02181 0.00517 0.01031 0.03083 -0.01049 197 21 H 1S -0.19469 0.16148 -0.13003 -0.03213 0.19715 198 2S 0.84409 -0.28551 0.44199 -0.03942 -0.68729 199 22 C 1S -0.00446 -0.00805 0.00695 0.01807 0.01126 200 2S -0.01525 0.18749 -0.32448 -0.07960 -0.00605 201 2PX -0.11899 -0.11976 0.20959 0.22000 0.13583 202 2PY 0.07254 -0.14417 -0.15575 0.20121 0.09137 203 2PZ -0.05223 -0.11309 0.03081 0.21792 0.04224 204 3S -0.20234 -0.85095 0.89023 0.52111 -0.00934 205 3PX 0.41918 0.19194 -1.02741 -0.41036 -0.24203 206 3PY -0.58905 0.48023 0.57011 -0.35018 0.01224 207 3PZ 0.33780 0.15913 -0.42922 -0.27678 -0.13801 208 4XX 0.00829 -0.00462 -0.02715 0.03203 0.00704 209 4YY -0.01154 0.00620 0.01291 0.01282 0.00269 210 4ZZ -0.00117 0.01634 -0.02754 -0.05486 -0.00528 211 4XY -0.01643 0.00107 -0.01171 0.03460 0.02924 212 4XZ -0.00841 -0.00959 -0.01665 0.03622 0.03834 213 4YZ -0.01160 0.00643 -0.01503 0.02653 0.04336 214 23 H 1S -0.03373 -0.04607 -0.03516 0.26736 0.17888 215 2S 0.16424 0.48479 -0.45964 -0.72605 -0.35974 111 112 113 114 115 V V V V V Eigenvalues -- 0.91001 0.91387 0.93183 0.94844 0.98569 1 1 C 1S -0.00670 0.00519 0.00179 -0.01215 -0.02155 2 2S -0.25065 0.21162 0.10466 -0.30613 -0.53114 3 2PX 0.18300 0.19219 -0.22619 -0.18535 0.08959 4 2PY 0.13228 -0.00958 -0.09410 0.14376 -0.00004 5 2PZ -0.00782 0.17500 -0.01187 -0.27928 -0.01654 6 3S 1.44509 -0.91014 -0.25165 1.15681 1.34259 7 3PX -1.61582 -1.02543 0.96745 2.81958 -0.08804 8 3PY -0.38022 -0.04202 0.20639 -0.76372 -0.24615 9 3PZ -0.44631 -0.83107 0.26911 2.29569 -0.07198 10 4XX -0.02613 0.02149 0.02178 0.00465 -0.01127 11 4YY -0.02235 -0.02373 -0.02730 -0.06051 -0.06942 12 4ZZ 0.03249 0.01269 0.00290 0.01069 0.00941 13 4XY -0.00004 -0.04765 0.01203 0.00955 -0.01153 14 4XZ 0.02194 0.01376 0.01057 -0.00378 -0.01465 15 4YZ -0.00605 -0.02824 -0.00289 0.00729 -0.02338 16 2 C 1S 0.00066 0.00317 0.00078 -0.01655 -0.00270 17 2S -0.28593 0.04916 0.30458 0.08741 0.47809 18 2PX 0.02550 0.18474 -0.13156 -0.12222 -0.06101 19 2PY -0.24911 -0.01055 -0.15961 0.13782 -0.11303 20 2PZ 0.34292 0.12666 -0.38818 0.00451 -0.01000 21 3S 1.29485 -0.48681 -0.37160 0.99053 -1.03889 22 3PX -0.84818 -0.54998 0.47059 1.54986 -0.11752 23 3PY 2.17058 0.17857 0.06558 -1.59384 0.37565 24 3PZ -1.75497 -0.31162 0.73183 0.87408 0.06926 25 4XX -0.00634 0.00029 0.05029 0.01005 0.00761 26 4YY 0.02781 0.01407 0.01647 -0.00924 0.06189 27 4ZZ -0.04777 -0.01473 0.00180 0.01740 -0.02930 28 4XY 0.00384 -0.00797 -0.04734 -0.01977 0.01350 29 4XZ -0.04978 0.02724 -0.03990 0.02838 0.02413 30 4YZ -0.00909 0.01995 -0.06605 -0.00292 0.01099 31 3 C 1S -0.00067 0.00317 0.00077 0.01655 -0.00270 32 2S 0.28592 0.04955 0.30447 -0.08736 0.47806 33 2PX -0.02590 0.18467 -0.13157 0.12220 -0.06098 34 2PY -0.24904 0.01018 0.15958 0.13785 0.11303 35 2PZ -0.34315 0.12621 -0.38803 -0.00463 -0.00998 36 3S -1.29419 -0.48848 -0.37092 -0.99059 -1.03878 37 3PX 0.84946 -0.54876 0.47083 -1.54988 -0.11760 38 3PY 2.17066 -0.17547 -0.06547 -1.59372 -0.37588 39 3PZ 1.75556 -0.30920 0.73155 -0.87386 0.06926 40 4XX 0.00635 0.00030 0.05028 -0.01003 0.00760 41 4YY -0.02783 0.01403 0.01645 0.00924 0.06189 42 4ZZ 0.04779 -0.01466 0.00181 -0.01739 -0.02929 43 4XY 0.00384 0.00798 0.04734 -0.01975 -0.01350 44 4XZ 0.04972 0.02731 -0.03990 -0.02840 0.02413 45 4YZ -0.00904 -0.01997 0.06605 -0.00291 -0.01099 46 4 C 1S 0.00669 0.00520 0.00178 0.01215 -0.02155 47 2S 0.25044 0.21205 0.10451 0.30617 -0.53117 48 2PX -0.18330 0.19193 -0.22622 0.18527 0.08960 49 2PY 0.13229 0.00976 0.09405 0.14377 0.00005 50 2PZ 0.00758 0.17501 -0.01192 0.27929 -0.01651 51 3S -1.44414 -0.91249 -0.25111 -1.15682 1.34260 52 3PX 1.61738 -1.02320 0.96792 -2.81922 -0.08820 53 3PY -0.38034 0.04153 -0.20625 -0.76358 0.24620 54 3PZ 0.44757 -0.83046 0.26963 -2.29572 -0.07220 55 4XX 0.02610 0.02154 0.02177 -0.00465 -0.01126 56 4YY 0.02237 -0.02370 -0.02732 0.06050 -0.06942 57 4ZZ -0.03250 0.01264 0.00291 -0.01068 0.00940 58 4XY -0.00012 0.04765 -0.01204 0.00955 0.01151 59 4XZ -0.02195 0.01373 0.01056 0.00378 -0.01465 60 4YZ -0.00609 0.02823 0.00288 0.00728 0.02339 61 5 C 1S 0.00206 -0.01850 0.00800 -0.00204 -0.00186 62 2S -0.08792 -0.28493 0.17505 0.44798 -0.14065 63 2PX 0.03273 0.20577 0.04107 0.28208 0.11450 64 2PY 0.01136 0.02749 0.02459 -0.31320 0.08850 65 2PZ -0.07675 0.17526 -0.01169 0.16996 0.01516 66 3S -0.28170 1.18325 -0.80893 -2.47794 -0.26525 67 3PX 0.07745 -0.72693 0.12121 -2.07584 -0.20412 68 3PY -0.33803 0.35953 -0.22192 4.09184 -0.44323 69 3PZ 0.58576 -0.58638 0.24005 -1.45849 -0.01363 70 4XX -0.02792 -0.01473 -0.01812 0.05935 -0.02410 71 4YY -0.00358 -0.03015 0.02633 -0.05448 -0.02449 72 4ZZ 0.00925 0.00773 0.01818 0.04503 0.03518 73 4XY 0.01514 -0.05484 0.01860 -0.00102 0.01387 74 4XZ -0.00425 -0.05205 0.00990 0.04338 0.00354 75 4YZ -0.00061 -0.04102 -0.00508 -0.00273 0.04467 76 6 C 1S -0.00203 -0.01850 0.00799 0.00204 -0.00186 77 2S 0.08839 -0.28482 0.17516 -0.44790 -0.14076 78 2PX -0.03302 0.20573 0.04116 -0.28210 0.11448 79 2PY 0.01139 -0.02753 -0.02452 -0.31317 -0.08855 80 2PZ 0.07650 0.17534 -0.01165 -0.16999 0.01517 81 3S 0.27994 1.18376 -0.80959 2.47762 -0.26491 82 3PX -0.07644 -0.72703 0.12067 2.07619 -0.20390 83 3PY -0.33750 -0.35971 0.22094 4.09171 0.44356 84 3PZ -0.58491 -0.58707 0.23973 1.45877 -0.01356 85 4XX 0.02795 -0.01469 -0.01811 -0.05936 -0.02411 86 4YY 0.00363 -0.03015 0.02632 0.05449 -0.02448 87 4ZZ -0.00926 0.00771 0.01819 -0.04503 0.03516 88 4XY 0.01507 0.05487 -0.01859 -0.00101 -0.01387 89 4XZ 0.00433 -0.05205 0.00991 -0.04338 0.00353 90 4YZ -0.00067 0.04102 0.00508 -0.00273 -0.04467 91 7 H 1S -0.15714 -0.02279 -0.29560 0.08125 -0.08420 92 2S -0.49008 -0.22181 1.03844 0.17309 0.38317 93 8 H 1S 0.15708 -0.02256 -0.29554 -0.08129 -0.08415 94 2S 0.49071 -0.22116 1.03815 -0.17286 0.38313 95 9 H 1S 0.01128 -0.14062 -0.06952 0.05282 0.09207 96 2S -0.11070 0.48419 0.08837 0.38387 0.16496 97 10 H 1S -0.01113 -0.14064 -0.06952 -0.05285 0.09204 98 2S 0.11005 0.48436 0.08850 -0.38385 0.16493 99 11 O 1S -0.00284 -0.00217 -0.00241 -0.00777 0.00823 100 2S -0.10388 0.01130 0.07377 -0.13792 0.07592 101 2PX -0.04904 0.22870 -0.02974 -0.09480 0.20232 102 2PY -0.02062 0.06238 0.05698 -0.11964 0.13285 103 2PZ 0.17716 0.02199 -0.12621 0.02494 -0.18135 104 3S 0.52858 0.17616 0.03015 0.82030 -0.53839 105 3PX -0.17412 -0.13189 -0.14647 0.42375 -0.24057 106 3PY 0.01801 -0.14881 -0.08367 0.10993 -0.13186 107 3PZ -0.21047 0.09329 0.09806 0.27238 0.20909 108 4XX -0.02247 0.00254 0.01581 -0.06040 0.03122 109 4YY -0.00934 0.03157 0.04882 -0.02676 0.01752 110 4ZZ -0.06817 -0.00874 0.00118 -0.07672 0.07709 111 4XY 0.01222 -0.02346 0.00635 -0.00713 -0.02566 112 4XZ 0.01216 0.01501 -0.00688 0.02917 -0.02556 113 4YZ -0.00375 -0.02089 -0.00699 -0.02807 0.00422 114 12 O 1S 0.00284 -0.00216 -0.00241 0.00777 0.00823 115 2S 0.10390 0.01148 0.07372 0.13795 0.07591 116 2PX 0.04872 0.22873 -0.02982 0.09477 0.20232 117 2PY -0.02056 -0.06243 -0.05692 -0.11965 -0.13285 118 2PZ -0.17722 0.02176 -0.12615 -0.02497 -0.18134 119 3S -0.52885 0.17529 0.03043 -0.82032 -0.53832 120 3PX 0.17427 -0.13160 -0.14633 -0.42380 -0.24060 121 3PY 0.01782 0.14885 0.08360 0.10997 0.13188 122 3PZ 0.21035 0.09357 0.09806 -0.27233 0.20905 123 4XX 0.02248 0.00258 0.01578 0.06041 0.03121 124 4YY 0.00932 0.03158 0.04881 0.02678 0.01751 125 4ZZ 0.06819 -0.00863 0.00114 0.07672 0.07708 126 4XY 0.01219 0.02348 -0.00635 -0.00713 0.02566 127 4XZ -0.01218 0.01500 -0.00687 -0.02918 -0.02556 128 4YZ -0.00377 0.02088 0.00700 -0.02806 -0.00422 129 13 C 1S 0.00000 0.00721 -0.00674 0.00000 0.03964 130 2S -0.00030 0.40287 0.01652 -0.00004 0.02208 131 2PX -0.00009 0.08665 -0.15971 0.00000 -0.11790 132 2PY 0.07735 0.00003 -0.00002 0.01376 0.00001 133 2PZ -0.00005 0.09084 0.14467 0.00001 -0.24252 134 3S 0.00050 -0.98479 -0.29800 0.00004 -0.33659 135 3PX 0.00008 -0.00162 -0.24922 -0.00015 0.52259 136 3PY -0.48004 -0.00025 0.00014 -0.43754 -0.00005 137 3PZ 0.00020 -0.25523 -0.10944 0.00002 0.63793 138 4XX 0.00001 -0.00423 0.07519 0.00001 0.04688 139 4YY -0.00006 0.06971 0.03938 0.00000 -0.07302 140 4ZZ 0.00000 -0.00516 -0.11601 -0.00002 0.05374 141 4XY 0.05249 0.00004 -0.00001 0.02295 -0.00001 142 4XZ 0.00002 -0.04259 0.03207 0.00000 0.07113 143 4YZ -0.00401 0.00000 0.00000 0.01128 0.00000 144 14 H 1S 0.00007 -0.06666 0.25481 0.00002 0.47207 145 2S -0.00029 0.35546 -0.13450 0.00002 -0.99541 146 15 H 1S -0.00002 0.06322 -0.37285 -0.00008 0.26995 147 2S -0.00018 0.26902 0.48091 0.00002 -0.23524 148 16 C 1S 0.01237 0.00014 0.00270 -0.00364 -0.00977 149 2S 0.36721 0.44079 0.25126 0.02823 0.22958 150 2PX -0.15573 0.05026 -0.12732 -0.26403 0.12985 151 2PY 0.18733 0.24009 0.31016 0.03640 -0.10689 152 2PZ -0.10105 0.00411 0.09817 -0.02991 -0.12980 153 3S -1.63302 -0.88707 -0.87356 -0.44766 -0.04381 154 3PX 0.67310 -0.05087 0.45184 0.77741 0.07086 155 3PY -0.63378 -0.40786 -0.54644 -0.21304 -0.23099 156 3PZ 0.71474 0.09614 -0.14978 0.41758 0.45094 157 4XX 0.02214 0.03429 0.01948 0.00192 -0.03351 158 4YY 0.03251 -0.03971 -0.06013 -0.02108 0.08992 159 4ZZ -0.01309 0.06002 0.07199 0.01725 -0.03762 160 4XY -0.00641 -0.03678 0.02683 -0.01198 0.01094 161 4XZ 0.01055 0.02342 -0.00606 -0.01952 0.00592 162 4YZ -0.00404 -0.01700 -0.04023 -0.00656 0.01535 163 17 H 1S -0.02959 -0.20144 -0.25800 -0.03129 0.15535 164 2S 0.54732 0.66618 0.82528 0.16435 -0.18269 165 18 C 1S -0.00090 0.00185 -0.00061 0.00724 -0.00865 166 2S 0.42782 0.39818 0.01311 -0.27430 -0.28291 167 2PX -0.13829 -0.09882 0.06089 -0.07292 0.02024 168 2PY -0.24151 0.12265 0.00647 0.00812 -0.13599 169 2PZ -0.19952 -0.16229 0.02878 -0.09422 0.03837 170 3S -1.13038 -0.71903 0.33851 0.87535 0.93877 171 3PX 1.08690 0.26002 -0.08436 0.25801 0.01829 172 3PY 1.46294 -0.23341 0.19712 0.32602 0.47845 173 3PZ 0.88828 0.35928 0.02393 0.41746 -0.07106 174 4XX 0.03549 0.03442 -0.00468 0.00588 -0.00373 175 4YY -0.02553 0.03233 -0.00041 -0.00909 -0.01491 176 4ZZ 0.04137 -0.01503 -0.00023 -0.01498 -0.02348 177 4XY 0.00391 0.04049 0.03802 0.01126 -0.01192 178 4XZ 0.05202 -0.02572 0.00520 -0.00300 0.00107 179 4YZ 0.00372 0.06000 -0.02309 0.01575 0.01893 180 19 H 1S 0.06352 -0.12202 0.02525 -0.06592 -0.04845 181 2S 0.34039 0.70129 -0.16775 -0.00431 -0.35284 182 20 C 1S -0.01238 0.00012 0.00270 0.00364 -0.00977 183 2S -0.36783 0.44024 0.25133 -0.02819 0.22961 184 2PX 0.15569 0.05044 -0.12747 0.26399 0.12988 185 2PY 0.18761 -0.23986 -0.31017 0.03625 0.10682 186 2PZ 0.10098 0.00428 0.09818 0.02995 -0.12980 187 3S 1.63441 -0.88453 -0.87391 0.44739 -0.04392 188 3PX -0.67310 -0.05176 0.45227 -0.77730 0.07083 189 3PY -0.63403 0.40710 0.54636 -0.21276 0.23125 190 3PZ -0.71470 0.09512 -0.14961 -0.41767 0.45085 191 4XX -0.02218 0.03428 0.01949 -0.00191 -0.03351 192 4YY -0.03246 -0.03977 -0.06013 0.02105 0.08992 193 4ZZ 0.01301 0.06003 0.07198 -0.01722 -0.03761 194 4XY -0.00646 0.03675 -0.02684 -0.01198 -0.01092 195 4XZ -0.01058 0.02340 -0.00606 0.01952 0.00592 196 4YZ -0.00407 0.01701 0.04025 -0.00654 -0.01536 197 21 H 1S 0.02984 -0.20145 -0.25807 0.03119 0.15535 198 2S -0.54808 0.66548 0.82535 -0.16402 -0.18251 199 22 C 1S 0.00090 0.00185 -0.00061 -0.00724 -0.00865 200 2S -0.42837 0.39756 0.01304 0.27426 -0.28283 201 2PX 0.13842 -0.09861 0.06086 0.07294 0.02024 202 2PY -0.24132 -0.12297 -0.00645 0.00811 0.13601 203 2PZ 0.19972 -0.16196 0.02873 0.09426 0.03835 204 3S 1.13139 -0.71743 0.33897 -0.87523 0.93835 205 3PX -1.08720 0.25839 -0.08417 -0.25803 0.01829 206 3PY 1.46256 0.23542 -0.19722 0.32595 -0.47861 207 3PZ -0.88886 0.35783 0.02415 -0.41752 -0.07096 208 4XX -0.03554 0.03436 -0.00469 -0.00589 -0.00373 209 4YY 0.02549 0.03236 -0.00040 0.00908 -0.01491 210 4ZZ -0.04135 -0.01508 -0.00023 0.01499 -0.02348 211 4XY 0.00396 -0.04048 -0.03803 0.01124 0.01192 212 4XZ -0.05198 -0.02580 0.00521 0.00300 0.00107 213 4YZ 0.00379 -0.06000 0.02308 0.01578 -0.01893 214 23 H 1S -0.06339 -0.12209 0.02523 0.06593 -0.04843 215 2S -0.34141 0.70067 -0.16771 0.00421 -0.35278 116 117 118 119 120 V V V V V Eigenvalues -- 1.01503 1.02555 1.03787 1.04650 1.05894 1 1 C 1S -0.01841 -0.00444 0.02443 0.00403 -0.00373 2 2S -0.38377 -0.36240 0.47243 0.00601 0.08775 3 2PX -0.01174 0.00814 -0.01420 -0.22419 -0.02361 4 2PY -0.04830 -0.26721 -0.01647 -0.10679 0.10429 5 2PZ -0.04643 -0.10656 0.10429 0.10377 0.03714 6 3S 1.03596 0.31498 -1.83367 0.12292 -0.04237 7 3PX 0.07757 0.41816 -0.30876 1.53503 0.56456 8 3PY 0.33702 0.64512 0.61950 0.66392 -0.65136 9 3PZ 0.13381 0.65622 -0.56839 0.12296 0.12855 10 4XX 0.01408 -0.06727 0.01806 -0.00525 0.04490 11 4YY -0.03071 0.02374 0.06955 0.03160 -0.02268 12 4ZZ -0.03753 -0.01527 -0.04022 -0.01715 -0.01026 13 4XY -0.00938 0.01893 -0.00550 0.01158 0.09035 14 4XZ -0.01587 -0.08714 0.01082 -0.01804 0.02181 15 4YZ -0.02552 0.02631 -0.00345 0.02683 0.04477 16 2 C 1S -0.00799 0.00602 -0.00220 0.00237 -0.01138 17 2S -0.15271 -0.38415 -0.20130 0.01914 -0.02939 18 2PX 0.17570 -0.13002 0.02316 -0.09036 0.08208 19 2PY -0.05945 -0.05056 0.15587 0.01134 0.14588 20 2PZ -0.01068 -0.09334 -0.01081 -0.13020 -0.01393 21 3S -0.04229 0.12698 0.49158 -0.75610 0.64130 22 3PX -0.48785 0.87783 -0.16664 0.39419 0.39188 23 3PY 0.15442 -0.72557 -0.51298 -1.37470 -0.12056 24 3PZ -0.05541 0.37953 -0.08942 0.66189 0.56100 25 4XX -0.00232 -0.05477 0.01088 0.02878 -0.01991 26 4YY -0.02315 -0.02974 0.00023 -0.01715 -0.00428 27 4ZZ -0.00095 0.03465 -0.03741 -0.01783 0.01974 28 4XY 0.04417 0.04134 0.00387 0.01195 -0.00292 29 4XZ 0.02447 -0.03375 -0.01208 -0.02428 0.00570 30 4YZ -0.06582 0.02304 -0.04740 -0.01725 -0.01024 31 3 C 1S -0.00798 -0.00602 -0.00221 -0.00236 0.01136 32 2S -0.15304 0.38412 -0.20110 -0.01899 0.02937 33 2PX 0.17561 0.13014 0.02337 0.09036 -0.08244 34 2PY 0.05946 -0.05038 -0.15598 0.01143 0.14572 35 2PZ -0.01079 0.09333 -0.01066 0.13018 0.01407 36 3S -0.04189 -0.12754 0.49251 0.75581 -0.64037 37 3PX -0.48706 -0.87824 -0.16747 -0.39425 -0.39149 38 3PY -0.15409 -0.72617 0.51128 -1.37495 -0.11945 39 3PZ -0.05487 -0.37950 -0.08976 -0.66176 -0.56160 40 4XX -0.00239 0.05475 0.01087 -0.02878 0.01991 41 4YY -0.02316 0.02970 0.00027 0.01715 0.00432 42 4ZZ -0.00090 -0.03460 -0.03740 0.01785 -0.01978 43 4XY -0.04421 0.04130 -0.00384 0.01195 -0.00290 44 4XZ 0.02445 0.03378 -0.01202 0.02429 -0.00565 45 4YZ 0.06579 0.02306 0.04741 -0.01729 -0.01028 46 4 C 1S -0.01841 0.00441 0.02443 -0.00404 0.00374 47 2S -0.38406 0.36178 0.47272 -0.00630 -0.08747 48 2PX -0.01169 -0.00812 -0.01406 0.22415 0.02379 49 2PY 0.04852 -0.26719 0.01618 -0.10682 0.10444 50 2PZ -0.04652 0.10646 0.10435 -0.10382 -0.03739 51 3S 1.03593 -0.31297 -1.83405 -0.12165 0.03988 52 3PX 0.07771 -0.41816 -0.31006 -1.53456 -0.56539 53 3PY -0.33735 0.64544 -0.61818 0.66438 -0.65271 54 3PZ 0.13421 -0.65598 -0.56922 -0.12263 -0.12764 55 4XX 0.01404 0.06729 0.01815 0.00524 -0.04502 56 4YY -0.03070 -0.02381 0.06950 -0.03164 0.02273 57 4ZZ -0.03755 0.01525 -0.04021 0.01717 0.01031 58 4XY 0.00935 0.01892 0.00549 0.01157 0.09041 59 4XZ -0.01594 0.08711 0.01089 0.01804 -0.02178 60 4YZ 0.02550 0.02633 0.00346 0.02682 0.04485 61 5 C 1S -0.00299 -0.00995 -0.02253 -0.01023 -0.01711 62 2S -0.13991 0.13397 -0.54729 -0.03846 -0.60427 63 2PX 0.02481 -0.11373 0.00430 -0.02425 0.07415 64 2PY -0.00912 -0.22539 -0.16757 -0.10060 0.04574 65 2PZ -0.07974 -0.04930 -0.06042 -0.01939 0.10992 66 3S -0.13983 0.42597 1.83711 0.80926 0.80182 67 3PX 0.13502 -0.00684 -0.10396 -0.38315 -0.24570 68 3PY -0.08690 0.48078 0.96930 0.54998 0.67742 69 3PZ 0.26484 0.05436 0.11048 -0.70150 -0.47530 70 4XX -0.03554 0.00834 -0.08457 0.03710 -0.03366 71 4YY -0.00448 -0.00853 -0.04068 -0.00695 -0.03355 72 4ZZ 0.01941 0.02104 0.04765 -0.02827 -0.04086 73 4XY 0.02860 -0.03324 -0.03617 -0.00703 0.00331 74 4XZ 0.00380 0.03532 -0.01050 0.00254 -0.08309 75 4YZ 0.02031 -0.02626 -0.02077 -0.01524 0.01318 76 6 C 1S -0.00300 0.00996 -0.02252 0.01025 0.01706 77 2S -0.13984 -0.13382 -0.54771 0.03894 0.60306 78 2PX 0.02471 0.11375 0.00443 0.02422 -0.07399 79 2PY 0.00928 -0.22551 0.16729 -0.10071 0.04603 80 2PZ -0.07977 0.04925 -0.06031 0.01943 -0.11006 81 3S -0.13955 -0.42688 1.83685 -0.81075 -0.79910 82 3PX 0.13525 0.00695 -0.10362 0.38333 0.24579 83 3PY 0.08664 0.48137 -0.96853 0.55061 0.67596 84 3PZ 0.26501 -0.05425 0.11076 0.70146 0.47553 85 4XX -0.03554 -0.00832 -0.08462 -0.03704 0.03366 86 4YY -0.00448 0.00855 -0.04068 0.00699 0.03346 87 4ZZ 0.01942 -0.02105 0.04763 0.02823 0.04081 88 4XY -0.02857 -0.03330 0.03615 -0.00706 0.00343 89 4XZ 0.00382 -0.03532 -0.01057 -0.00253 0.08298 90 4YZ -0.02030 -0.02626 0.02073 -0.01524 0.01305 91 7 H 1S -0.10685 0.16717 -0.12696 -0.13737 0.12225 92 2S 0.00588 -0.05938 -0.20216 0.31798 0.12397 93 8 H 1S -0.10663 -0.16713 -0.12681 0.13746 -0.12241 94 2S 0.00589 0.05951 -0.20237 -0.31782 -0.12459 95 9 H 1S 0.01855 -0.02675 -0.15156 0.04386 -0.15048 96 2S -0.17787 -0.19983 -0.49258 0.02691 -0.01812 97 10 H 1S 0.01849 0.02685 -0.15166 -0.04375 0.15011 98 2S -0.17807 0.19998 -0.49250 -0.02655 0.01732 99 11 O 1S -0.00228 -0.00019 -0.01669 0.00352 -0.00566 100 2S -0.05939 -0.09693 -0.16182 -0.03423 0.02555 101 2PX -0.04940 0.23875 0.10152 -0.16461 0.39005 102 2PY 0.07034 0.18740 -0.22931 0.18123 -0.21296 103 2PZ 0.06917 -0.07066 -0.17624 0.51882 0.21990 104 3S 0.09653 -0.02259 1.00304 -0.17858 0.29544 105 3PX 0.01706 -0.27549 -0.11936 0.43425 -0.49636 106 3PY -0.11681 -0.32632 0.14342 -0.27408 0.25700 107 3PZ -0.12467 0.15732 0.32650 -0.70017 -0.30777 108 4XX -0.00106 -0.00227 -0.06504 0.00443 -0.02774 109 4YY -0.02706 -0.04300 -0.03760 -0.01831 0.01702 110 4ZZ -0.00695 -0.00223 -0.10881 0.02159 -0.01048 111 4XY -0.01031 -0.02671 -0.00123 -0.00790 -0.05160 112 4XZ -0.01025 0.01204 0.06496 -0.00941 0.02232 113 4YZ -0.00797 -0.01246 -0.01162 -0.02905 -0.03552 114 12 O 1S -0.00229 0.00020 -0.01670 -0.00351 0.00563 115 2S -0.05945 0.09700 -0.16174 0.03433 -0.02584 116 2PX -0.04918 -0.23885 0.10163 0.16463 -0.39041 117 2PY -0.07045 0.18719 0.22967 0.18109 -0.21289 118 2PZ 0.06906 0.07084 -0.17642 -0.51878 -0.21882 119 3S 0.09652 0.02191 1.00341 0.17794 -0.29360 120 3PX 0.01678 0.27562 -0.11966 -0.43431 0.49685 121 3PY 0.11701 -0.32613 -0.14393 -0.27398 0.25725 122 3PZ -0.12449 -0.15763 0.32663 0.70005 0.30619 123 4XX -0.00107 0.00231 -0.06506 -0.00438 0.02760 124 4YY -0.02709 0.04301 -0.03756 0.01834 -0.01706 125 4ZZ -0.00694 0.00230 -0.10883 -0.02153 0.01036 126 4XY 0.01033 -0.02670 0.00123 -0.00790 -0.05159 127 4XZ -0.01024 -0.01210 0.06497 0.00936 -0.02223 128 4YZ 0.00798 -0.01246 0.01160 -0.02906 -0.03542 129 13 C 1S -0.01199 -0.00002 0.02226 -0.00001 0.00001 130 2S -0.58155 -0.00027 -0.15394 0.00015 -0.00053 131 2PX -0.20191 0.00005 -0.39675 0.00014 -0.00021 132 2PY 0.00005 -0.10293 -0.00002 -0.02930 0.00709 133 2PZ -0.42039 -0.00016 -0.12210 0.00010 -0.00035 134 3S 2.60903 0.00132 -0.07089 -0.00036 0.00147 135 3PX 0.69841 0.00001 0.91517 -0.00032 0.00076 136 3PY -0.00008 0.39440 0.00022 0.29712 -0.12846 137 3PZ 0.49324 0.00024 0.15711 -0.00014 0.00077 138 4XX 0.02189 -0.00002 0.08105 -0.00003 0.00010 139 4YY -0.01663 0.00000 -0.04289 0.00002 -0.00008 140 4ZZ -0.07115 -0.00002 -0.03240 0.00002 -0.00006 141 4XY 0.00002 -0.02118 -0.00001 0.00094 -0.00610 142 4XZ -0.01906 0.00000 -0.00987 -0.00001 0.00011 143 4YZ -0.00002 0.01555 -0.00001 -0.02234 -0.00300 144 14 H 1S 0.28362 -0.00001 0.43387 -0.00020 0.00057 145 2S -1.34976 -0.00029 -1.14728 0.00060 -0.00200 146 15 H 1S 0.13542 -0.00002 0.18101 -0.00008 0.00021 147 2S -0.59567 -0.00037 0.13214 0.00005 -0.00037 148 16 C 1S -0.00081 0.01691 0.00583 -0.00537 -0.00335 149 2S -0.24663 0.51357 -0.13853 0.08910 0.02272 150 2PX 0.18381 -0.08197 -0.17704 0.08070 0.03953 151 2PY -0.04810 0.02373 -0.10370 0.05622 0.00753 152 2PZ 0.05426 -0.05803 -0.07304 0.04939 -0.06237 153 3S 1.11088 -2.22235 0.15656 0.34235 -0.09525 154 3PX -1.01145 0.76904 0.40426 -0.55008 0.05251 155 3PY 0.70345 0.12441 0.07399 -0.35380 -0.22796 156 3PZ -0.59480 0.40850 0.53439 -0.47595 0.16096 157 4XX 0.01642 -0.06139 -0.02804 0.02139 -0.03135 158 4YY -0.06942 0.06959 -0.00359 0.00186 0.02753 159 4ZZ 0.03362 0.04302 0.01870 -0.00836 0.00025 160 4XY 0.01056 0.01131 0.00904 -0.01383 -0.01046 161 4XZ 0.00182 0.00048 -0.01358 0.01935 -0.00709 162 4YZ -0.00841 0.03852 0.03196 -0.00956 0.01610 163 17 H 1S -0.26338 0.16825 0.07880 -0.03500 0.15033 164 2S -0.18936 -0.01136 -0.28816 0.31937 -0.02901 165 18 C 1S 0.02046 0.00593 -0.00504 0.00215 -0.00275 166 2S 0.65630 -0.13868 -0.09238 0.02873 -0.16335 167 2PX 0.12898 -0.08135 0.05273 -0.01302 -0.04552 168 2PY 0.20508 -0.08043 -0.06675 0.03229 0.00868 169 2PZ -0.05164 -0.13977 0.01363 0.06461 -0.00673 170 3S -2.30338 0.78999 0.66006 -0.67605 0.31837 171 3PX -0.26669 0.85908 0.08098 -0.54094 0.15331 172 3PY -1.14097 0.75120 0.22350 -0.06152 0.14185 173 3PZ 0.05931 1.03632 0.11719 -0.57898 0.05140 174 4XX 0.04151 0.04963 0.04102 -0.00731 0.00038 175 4YY 0.05226 -0.01392 -0.01030 0.00530 -0.00527 176 4ZZ -0.00657 -0.03450 -0.04107 -0.00164 -0.01397 177 4XY -0.04404 -0.01482 -0.00368 0.01201 -0.00209 178 4XZ 0.03016 0.02009 -0.00242 -0.02143 -0.01557 179 4YZ -0.04919 -0.00608 0.02983 0.01007 -0.00105 180 19 H 1S 0.27924 0.05808 0.00096 -0.11543 -0.03389 181 2S 0.51164 0.13853 -0.09544 -0.13296 -0.02478 182 20 C 1S -0.00080 -0.01691 0.00582 0.00537 0.00336 183 2S -0.24630 -0.51377 -0.13892 -0.08902 -0.02161 184 2PX 0.18376 0.08225 -0.17701 -0.08058 -0.03969 185 2PY 0.04803 0.02373 0.10370 0.05615 0.00719 186 2PZ 0.05418 0.05812 -0.07309 -0.04935 0.06231 187 3S 1.10913 2.22341 0.15766 -0.34239 0.09135 188 3PX -1.01079 -0.77023 0.40414 0.54977 -0.05137 189 3PY -0.70326 0.12388 -0.07366 -0.35366 -0.22698 190 3PZ -0.59420 -0.40935 0.53451 0.47570 -0.16023 191 4XX 0.01635 0.06142 -0.02804 -0.02137 0.03136 192 4YY -0.06937 -0.06964 -0.00362 -0.00186 -0.02747 193 4ZZ 0.03366 -0.04302 0.01868 0.00834 -0.00021 194 4XY -0.01060 0.01128 -0.00903 -0.01380 -0.01060 195 4XZ 0.00180 -0.00048 -0.01361 -0.01933 0.00704 196 4YZ 0.00839 0.03855 -0.03195 -0.00954 0.01618 197 21 H 1S -0.26319 -0.16848 0.07887 0.03500 -0.15056 198 2S -0.18934 0.01126 -0.28822 -0.31917 0.03050 199 22 C 1S 0.02047 -0.00591 -0.00504 -0.00215 0.00269 200 2S 0.65611 0.13926 -0.09239 -0.02864 0.16205 201 2PX 0.12887 0.08142 0.05276 0.01298 0.04540 202 2PY -0.20500 -0.08063 0.06672 0.03226 0.00882 203 2PZ -0.05178 0.13974 0.01362 -0.06462 0.00674 204 3S -2.30265 -0.79241 0.65985 0.67563 -0.31448 205 3PX -0.26562 -0.85935 0.08092 0.54086 -0.15240 206 3PY 1.14019 0.75233 -0.22338 -0.06149 0.14084 207 3PZ 0.06029 -1.03644 0.11706 0.57885 -0.05088 208 4XX 0.04155 -0.04964 0.04099 0.00728 -0.00042 209 4YY 0.05224 0.01397 -0.01031 -0.00528 0.00512 210 4ZZ -0.00660 0.03453 -0.04105 0.00166 0.01401 211 4XY 0.04406 -0.01478 0.00367 0.01201 -0.00217 212 4XZ 0.03018 -0.02006 -0.00243 0.02143 0.01553 213 4YZ 0.04919 -0.00600 -0.02982 0.01007 -0.00105 214 23 H 1S 0.27935 -0.05785 0.00100 0.11540 0.03380 215 2S 0.51175 -0.13809 -0.09544 0.13301 0.02427 121 122 123 124 125 V V V V V Eigenvalues -- 1.06134 1.09491 1.11592 1.14932 1.16927 1 1 C 1S -0.00003 -0.01050 -0.00035 0.00877 0.00188 2 2S -0.03581 -0.36391 -0.02465 0.28779 0.03090 3 2PX -0.05361 0.13072 -0.25316 -0.08013 0.16095 4 2PY 0.04662 -0.13056 -0.00380 0.05964 0.00276 5 2PZ 0.12526 0.12646 -0.12562 0.04749 0.20534 6 3S 0.63279 -0.16594 0.35391 -0.74887 -0.14027 7 3PX 0.12331 -1.52477 1.64479 0.84290 -1.96199 8 3PY -0.40332 -0.84707 0.11518 0.16352 -0.12457 9 3PZ -0.56362 -1.68679 0.99959 0.33542 -1.71038 10 4XX 0.04805 0.03497 0.00663 0.05049 -0.01105 11 4YY -0.01088 -0.05596 0.00009 0.01807 -0.01353 12 4ZZ -0.02321 -0.03946 -0.00351 -0.04374 0.02094 13 4XY 0.01623 -0.02976 -0.07822 -0.00239 -0.01172 14 4XZ -0.00801 -0.08647 -0.00290 0.02249 0.03091 15 4YZ 0.02968 0.01464 -0.05149 0.01072 0.05478 16 2 C 1S 0.00525 -0.00746 0.00129 -0.00283 0.00293 17 2S -0.01219 0.03510 -0.05160 0.12439 0.01436 18 2PX 0.14331 0.11204 -0.06544 -0.16249 -0.12785 19 2PY -0.04793 -0.09650 -0.05231 0.14379 -0.20197 20 2PZ -0.06329 -0.05496 -0.04355 0.06160 -0.09638 21 3S -0.40137 0.84960 0.92585 -0.18311 -1.85081 22 3PX -0.21206 -0.55733 0.37951 0.69518 -0.20650 23 3PY 0.39285 2.54083 -0.25539 -1.07976 1.37226 24 3PZ 0.22514 0.77027 0.22413 0.20074 0.18465 25 4XX -0.00580 -0.08731 0.02612 -0.03673 -0.07192 26 4YY -0.01367 0.03089 -0.04041 -0.00294 -0.03852 27 4ZZ 0.01659 0.06153 0.02431 0.04197 0.09932 28 4XY 0.00341 0.03219 -0.03104 -0.00938 -0.06012 29 4XZ -0.01972 0.04621 0.01141 0.05106 0.05213 30 4YZ -0.01741 0.02533 -0.00925 0.00534 0.14354 31 3 C 1S 0.00528 0.00746 0.00130 0.00284 0.00291 32 2S -0.01207 -0.03512 -0.05158 -0.12445 0.01457 33 2PX 0.14302 -0.11209 -0.06538 0.16242 -0.12801 34 2PY 0.04827 -0.09643 0.05235 0.14408 0.20162 35 2PZ -0.06326 0.05491 -0.04358 -0.06172 -0.09638 36 3S -0.40362 -0.84984 0.92574 0.18043 -1.85177 37 3PX -0.21283 0.55759 0.37920 -0.69573 -0.20495 38 3PY -0.39215 2.54051 0.25481 -1.08176 -1.36896 39 3PZ 0.22347 -0.77012 0.22419 -0.20051 0.18562 40 4XX -0.00571 0.08728 0.02613 0.03662 -0.07199 41 4YY -0.01367 -0.03091 -0.04041 0.00288 -0.03853 42 4ZZ 0.01652 -0.06146 0.02430 -0.04181 0.09941 43 4XY -0.00341 0.03223 0.03102 -0.00928 0.06012 44 4XZ -0.01975 -0.04618 0.01140 -0.05101 0.05219 45 4YZ 0.01739 0.02528 0.00925 0.00516 -0.14362 46 4 C 1S -0.00001 0.01051 -0.00036 -0.00877 0.00187 47 2S -0.03593 0.36403 -0.02481 -0.28767 0.03064 48 2PX -0.05362 -0.13070 -0.25312 0.08043 0.16086 49 2PY -0.04637 -0.13053 0.00385 0.05962 -0.00270 50 2PZ 0.12514 -0.12645 -0.12561 -0.04715 0.20525 51 3S 0.63295 0.16530 0.35434 0.74831 -0.14125 52 3PX 0.12249 1.52419 1.64436 -0.84607 -1.95988 53 3PY 0.40120 -0.84721 -0.11523 0.16403 0.12462 54 3PZ -0.56345 1.68650 0.99925 -0.33820 -1.70906 55 4XX 0.04792 -0.03496 0.00663 -0.05048 -0.01103 56 4YY -0.01079 0.05597 0.00007 -0.01809 -0.01356 57 4ZZ -0.02317 0.03944 -0.00350 0.04375 0.02092 58 4XY -0.01600 -0.02973 0.07823 -0.00239 0.01170 59 4XZ -0.00805 0.08647 -0.00291 -0.02245 0.03086 60 4YZ -0.02956 0.01464 0.05149 0.01065 -0.05485 61 5 C 1S 0.01184 0.00115 0.00938 0.00190 -0.01578 62 2S 0.31781 -0.18907 0.28613 0.02493 -0.11259 63 2PX -0.05699 -0.08524 -0.08039 0.05229 -0.13483 64 2PY 0.07358 0.09661 -0.08457 0.01421 -0.09796 65 2PZ 0.03393 -0.04466 -0.02543 0.05092 -0.11650 66 3S -0.53174 0.15034 -1.41417 0.07821 2.18126 67 3PX -0.05439 1.94703 0.45276 -0.65409 -0.06740 68 3PY -0.29517 -1.36221 -0.26203 0.12769 1.23784 69 3PZ -0.05583 1.24287 0.35333 -0.67969 -0.01208 70 4XX -0.01517 -0.00838 -0.04075 0.03388 -0.00978 71 4YY 0.02349 0.01000 0.05251 -0.00102 0.01558 72 4ZZ 0.02899 -0.03617 -0.00503 -0.02636 -0.01918 73 4XY 0.03199 -0.03630 0.02163 0.01926 -0.06832 74 4XZ 0.03672 -0.03636 -0.02135 -0.00150 -0.01332 75 4YZ -0.04453 -0.01951 0.02212 0.01889 -0.04130 76 6 C 1S 0.01189 -0.00117 0.00938 -0.00193 -0.01580 77 2S 0.31945 0.18878 0.28609 -0.02531 -0.11282 78 2PX -0.05717 0.08526 -0.08039 -0.05242 -0.13485 79 2PY -0.07341 0.09667 0.08457 0.01430 0.09802 80 2PZ 0.03363 0.04462 -0.02546 -0.05108 -0.11652 81 3S -0.53366 -0.14923 -1.41410 -0.07450 2.18199 82 3PX -0.05437 -1.94725 0.45312 0.65370 -0.06755 83 3PY 0.29661 -1.36255 0.26219 0.12588 -1.23942 84 3PZ -0.05500 -1.24291 0.35360 0.67950 -0.01224 85 4XX -0.01508 0.00834 -0.04077 -0.03390 -0.00978 86 4YY 0.02358 -0.01001 0.05251 0.00101 0.01555 87 4ZZ 0.02910 0.03619 -0.00503 0.02637 -0.01918 88 4XY -0.03199 -0.03629 -0.02161 0.01935 0.06836 89 4XZ 0.03695 0.03634 -0.02136 0.00149 -0.01335 90 4YZ 0.04456 -0.01949 -0.02210 0.01895 0.04132 91 7 H 1S 0.05181 0.38646 0.05297 0.14220 0.23708 92 2S 0.21787 0.38487 0.02367 -0.22608 0.24163 93 8 H 1S 0.05133 -0.38637 0.05298 -0.14188 0.23742 94 2S 0.21751 -0.38487 0.02379 0.22640 0.24124 95 9 H 1S 0.09697 -0.33585 -0.04815 0.17914 -0.22388 96 2S 0.18775 -0.49670 0.00396 0.28451 -0.40014 97 10 H 1S 0.09750 0.33572 -0.04823 -0.17942 -0.22415 98 2S 0.18795 0.49651 0.00385 -0.28502 -0.40044 99 11 O 1S 0.00790 -0.01492 0.00180 0.00680 -0.00032 100 2S 0.08030 -0.06040 0.05470 0.07350 -0.03305 101 2PX 0.14526 -0.26465 0.48043 -0.05250 0.06230 102 2PY -0.02314 -0.11828 -0.07644 0.02693 0.01606 103 2PZ -0.44129 0.07602 0.23116 0.01916 -0.09720 104 3S -0.51356 0.62462 -0.15248 -0.37130 0.05162 105 3PX -0.18477 0.18706 -0.97649 0.19674 0.21475 106 3PY 0.13283 0.03268 0.15684 0.03237 -0.04209 107 3PZ 0.67837 -0.32414 -0.51549 -0.00820 0.43253 108 4XX 0.03814 -0.04186 -0.00284 0.01821 -0.00481 109 4YY 0.01725 -0.03782 0.01833 0.01728 -0.00593 110 4ZZ 0.02718 -0.04127 0.02169 0.04762 -0.00914 111 4XY 0.00068 0.04500 -0.07099 0.00341 -0.00100 112 4XZ -0.02050 0.04140 -0.00391 -0.02636 0.01420 113 4YZ 0.03657 -0.01527 -0.04187 0.00359 0.02990 114 12 O 1S 0.00792 0.01491 0.00180 -0.00680 -0.00032 115 2S 0.08025 0.06038 0.05468 -0.07356 -0.03286 116 2PX 0.14425 0.26473 0.48039 0.05249 0.06227 117 2PY 0.02247 -0.11831 0.07641 0.02685 -0.01600 118 2PZ -0.44182 -0.07593 0.23120 -0.01937 -0.09706 119 3S -0.51458 -0.62445 -0.15227 0.37132 0.05113 120 3PX -0.18341 -0.18713 -0.97650 -0.19622 0.21502 121 3PY -0.13204 0.03273 -0.15672 0.03250 0.04189 122 3PZ 0.67918 0.32406 -0.51559 0.00896 0.43243 123 4XX 0.03823 0.04186 -0.00284 -0.01820 -0.00479 124 4YY 0.01722 0.03782 0.01831 -0.01729 -0.00587 125 4ZZ 0.02723 0.04125 0.02167 -0.04764 -0.00910 126 4XY -0.00080 0.04502 0.07098 0.00340 0.00101 127 4XZ -0.02059 -0.04139 -0.00390 0.02638 0.01418 128 4YZ -0.03666 -0.01525 0.04188 0.00355 -0.02984 129 13 C 1S -0.00570 -0.00001 -0.01513 -0.00004 -0.05525 130 2S 0.28604 -0.00031 -0.24836 -0.00070 -0.98337 131 2PX 0.07666 -0.00004 -0.01342 -0.00006 -0.07346 132 2PY 0.00002 0.00750 0.00001 0.01785 -0.00012 133 2PZ 0.20423 -0.00011 0.07804 -0.00013 -0.14066 134 3S -0.80397 0.00114 0.70276 0.00288 4.47903 135 3PX -0.39783 -0.00002 -0.20724 -0.00007 -0.27209 136 3PY -0.00028 -0.56217 0.00011 0.55127 -0.00001 137 3PZ -0.48600 0.00015 -0.28439 -0.00010 -0.47823 138 4XX -0.05907 0.00000 -0.01783 -0.00006 -0.08473 139 4YY 0.04999 -0.00001 0.00169 0.00001 0.02886 140 4ZZ 0.03527 -0.00003 -0.01923 -0.00003 -0.04486 141 4XY 0.00000 -0.02956 -0.00001 -0.08803 0.00009 142 4XZ -0.07764 0.00003 -0.01582 0.00004 0.05957 143 4YZ 0.00000 0.04805 0.00000 0.07106 -0.00006 144 14 H 1S -0.32521 0.00010 -0.09595 -0.00006 -0.18907 145 2S 1.15502 -0.00047 0.21405 -0.00051 -0.48483 146 15 H 1S -0.13179 -0.00004 -0.10733 -0.00015 -0.22997 147 2S 0.22601 -0.00021 -0.00528 -0.00035 -0.40090 148 16 C 1S -0.00460 -0.01312 -0.00233 0.00366 0.01785 149 2S -0.44547 -0.16923 -0.18745 -0.18464 0.42738 150 2PX 0.03087 -0.13508 -0.01403 0.17810 0.06615 151 2PY -0.16341 0.08580 -0.07049 0.23436 -0.08479 152 2PZ 0.01034 -0.02702 0.00140 0.16892 -0.05094 153 3S 1.47720 -0.38399 0.23881 -0.98617 -1.98073 154 3PX -0.38103 0.80881 0.00814 -0.30593 -0.06271 155 3PY 0.46472 -0.67679 0.38939 -0.65704 1.45523 156 3PZ -0.20036 0.43440 -0.12063 -0.54788 -0.44680 157 4XX -0.00903 -0.03867 -0.02800 -0.03421 0.03757 158 4YY -0.02007 -0.02966 -0.00336 0.01756 -0.00053 159 4ZZ -0.01742 0.04172 -0.00056 0.00083 -0.02340 160 4XY -0.04228 0.03056 -0.00669 0.06929 0.03693 161 4XZ 0.01758 -0.05823 0.00695 -0.10671 0.03567 162 4YZ 0.03157 -0.00919 0.01856 0.01196 -0.06732 163 17 H 1S 0.09535 0.10793 0.07316 0.23509 -0.10345 164 2S -0.65032 0.30524 -0.35476 0.41781 -0.28124 165 18 C 1S 0.01831 -0.01636 0.00049 0.00700 -0.00416 166 2S 0.45513 -0.49666 0.00702 0.28403 -0.26538 167 2PX 0.05665 -0.04792 0.01404 -0.07109 0.01976 168 2PY 0.04115 0.00119 0.01185 -0.01780 0.05272 169 2PZ 0.00333 -0.09589 0.02639 -0.16034 -0.00454 170 3S -1.32897 1.66788 -0.07186 -1.16247 0.55329 171 3PX -0.31531 0.65174 -0.02822 1.27764 0.41373 172 3PY -0.36902 0.10955 -0.09076 -0.17274 -0.44305 173 3PZ -0.17097 0.67714 -0.05797 1.55166 0.33848 174 4XX 0.02113 -0.01910 -0.00444 0.00381 -0.06284 175 4YY 0.05641 -0.01952 0.00327 0.00755 -0.03760 176 4ZZ -0.02016 -0.02078 0.00484 0.03377 0.08005 177 4XY -0.02960 -0.00357 0.01479 -0.08065 0.05396 178 4XZ 0.01628 -0.02172 0.01093 0.00981 0.03993 179 4YZ -0.00090 -0.00781 -0.03662 -0.06896 -0.07654 180 19 H 1S 0.04849 0.04727 0.00424 0.59092 0.18014 181 2S 0.16550 0.04250 -0.02358 0.78225 0.08738 182 20 C 1S -0.00459 0.01313 -0.00234 -0.00364 0.01784 183 2S -0.44549 0.16938 -0.18741 0.18506 0.42676 184 2PX 0.03087 0.13510 -0.01407 -0.17798 0.06636 185 2PY 0.16338 0.08578 0.07049 0.23449 0.08461 186 2PZ 0.01053 0.02701 0.00136 -0.16901 -0.05065 187 3S 1.47765 0.38324 0.23890 0.98425 -1.98187 188 3PX -0.38171 -0.80882 0.00824 0.30561 -0.06237 189 3PY -0.46518 -0.67715 -0.38927 -0.65862 -1.45616 190 3PZ -0.20101 -0.43450 -0.12045 0.54740 -0.44704 191 4XX -0.00893 0.03868 -0.02799 0.03428 0.03752 192 4YY -0.02015 0.02965 -0.00338 -0.01758 -0.00061 193 4ZZ -0.01743 -0.04171 -0.00054 -0.00088 -0.02335 194 4XY 0.04225 0.03053 0.00671 0.06923 -0.03709 195 4XZ 0.01761 0.05822 0.00696 0.10674 0.03550 196 4YZ -0.03153 -0.00916 -0.01856 0.01205 0.06738 197 21 H 1S 0.09491 -0.10804 0.07310 -0.23518 -0.10370 198 2S -0.65009 -0.30521 -0.35464 -0.41818 -0.28139 199 22 C 1S 0.01832 0.01635 0.00048 -0.00700 -0.00415 200 2S 0.45571 0.49646 0.00685 -0.28425 -0.26479 201 2PX 0.05678 0.04793 0.01404 0.07117 0.01970 202 2PY -0.04113 0.00120 -0.01186 -0.01782 -0.05263 203 2PZ 0.00340 0.09594 0.02641 0.16034 -0.00481 204 3S -1.33061 -1.66741 -0.07134 1.16287 0.55303 205 3PX -0.31597 -0.65160 -0.02841 -1.27740 0.41664 206 3PY 0.36943 0.10962 0.09069 -0.17226 0.44447 207 3PZ -0.17145 -0.67708 -0.05824 -1.55139 0.34189 208 4XX 0.02114 0.01907 -0.00445 -0.00393 -0.06284 209 4YY 0.05642 0.01950 0.00327 -0.00756 -0.03756 210 4ZZ -0.02012 0.02081 0.00483 -0.03365 0.08011 211 4XY 0.02960 -0.00359 -0.01481 -0.08074 -0.05382 212 4XZ 0.01631 0.02173 0.01093 -0.00976 0.04001 213 4YZ 0.00089 -0.00778 0.03661 -0.06886 0.07668 214 23 H 1S 0.04858 -0.04722 0.00411 -0.59072 0.18142 215 2S 0.16552 -0.04259 -0.02376 -0.78225 0.08911 126 127 128 129 130 V V V V V Eigenvalues -- 1.20945 1.22202 1.22414 1.23076 1.27283 1 1 C 1S 0.00918 -0.01383 -0.00485 -0.00148 0.01502 2 2S 0.33022 -0.46454 -0.05463 -0.10107 0.42531 3 2PX 0.15426 -0.03319 0.13426 0.38691 -0.11637 4 2PY 0.11930 -0.10231 -0.01826 0.03042 0.12912 5 2PZ 0.20321 0.02519 0.04202 0.20694 -0.05639 6 3S 0.30906 1.92049 0.43121 -0.21228 -1.94253 7 3PX -2.13732 0.19303 -1.38613 -3.02204 1.36612 8 3PY -0.21463 1.29197 -0.19343 -0.12024 -0.89068 9 3PZ -1.75769 0.10173 -0.92096 -2.14238 0.92816 10 4XX 0.06024 -0.23280 -0.14785 0.01603 -0.04588 11 4YY 0.01578 -0.00368 0.01970 -0.03729 -0.02679 12 4ZZ -0.04574 0.19495 0.14062 0.00601 0.09683 13 4XY -0.00209 -0.02793 0.00943 0.00935 -0.01195 14 4XZ 0.03404 0.07463 0.00938 -0.02710 0.10779 15 4YZ -0.02360 0.00523 -0.03030 0.09414 -0.01198 16 2 C 1S 0.00260 0.00894 0.02271 -0.00155 -0.02205 17 2S -0.12618 0.34228 0.04177 0.00079 -0.23605 18 2PX 0.05421 0.00226 0.06716 0.08275 0.08481 19 2PY -0.13639 0.16081 -0.10792 0.06633 -0.01797 20 2PZ 0.03101 0.06145 -0.14944 -0.09446 0.11731 21 3S 0.90202 -0.68561 -1.67893 -0.98866 2.19813 22 3PX -1.05989 -0.56666 -0.21520 -1.10248 0.47019 23 3PY 3.02105 -0.48754 1.03822 1.60122 -0.70830 24 3PZ -0.50214 -0.42824 0.09999 0.02800 0.10121 25 4XX -0.01932 0.11261 0.10818 -0.07261 0.01471 26 4YY 0.01019 0.06732 -0.05457 0.00728 0.00565 27 4ZZ 0.00274 -0.17260 -0.00900 0.04664 -0.04610 28 4XY 0.01081 -0.04629 -0.00579 0.01905 -0.15329 29 4XZ 0.01135 -0.05029 -0.05289 -0.00591 -0.02045 30 4YZ -0.03876 0.09274 0.14726 0.03917 0.08363 31 3 C 1S -0.00258 0.00894 0.02272 0.00156 -0.02205 32 2S 0.12610 0.34227 0.04170 -0.00097 -0.23581 33 2PX -0.05403 0.00217 0.06724 -0.08270 0.08483 34 2PY -0.13639 -0.16085 0.10800 0.06659 0.01789 35 2PZ -0.03110 0.06147 -0.14946 0.09430 0.11730 36 3S -0.90171 -0.68495 -1.67890 0.98773 2.19681 37 3PX 1.06057 -0.56488 -0.21707 1.10293 0.46983 38 3PY 3.02089 0.49077 -1.04272 1.59972 0.70855 39 3PZ 0.50236 -0.42769 0.09943 -0.02752 0.10120 40 4XX 0.01946 0.11270 0.10811 0.07258 0.01471 41 4YY -0.01025 0.06730 -0.05455 -0.00738 0.00563 42 4ZZ -0.00275 -0.17264 -0.00896 -0.04649 -0.04607 43 4XY 0.01072 0.04633 0.00574 0.01909 0.15329 44 4XZ -0.01144 -0.05032 -0.05288 0.00592 -0.02043 45 4YZ -0.03870 -0.09273 -0.14725 0.03904 -0.08365 46 4 C 1S -0.00917 -0.01383 -0.00484 0.00149 0.01502 47 2S -0.32991 -0.46453 -0.05438 0.10147 0.42519 48 2PX -0.15427 -0.03359 0.13476 -0.38674 -0.11626 49 2PY 0.11929 0.10235 0.01810 0.03035 -0.12907 50 2PZ -0.20338 0.02492 0.04241 -0.20691 -0.05638 51 3S -0.30971 1.92001 0.43157 0.21082 -1.94281 52 3PX 2.13757 0.19686 -1.39081 3.02051 1.36523 53 3PY -0.21378 -1.29197 0.19390 -0.11906 0.89061 54 3PZ 1.75834 0.10456 -0.92452 2.14144 0.92763 55 4XX -0.06024 -0.23284 -0.14778 -0.01599 -0.04587 56 4YY -0.01572 -0.00367 0.01969 0.03730 -0.02680 57 4ZZ 0.04572 0.19499 0.14058 -0.00600 0.09682 58 4XY -0.00212 0.02795 -0.00943 0.00933 0.01195 59 4XZ -0.03413 0.07464 0.00939 0.02709 0.10776 60 4YZ -0.02347 -0.00520 0.03025 0.09415 0.01193 61 5 C 1S 0.01895 0.01425 -0.01091 0.02986 -0.00151 62 2S 0.28169 0.28337 -0.08242 0.76883 -0.23786 63 2PX 0.09065 -0.02831 -0.03197 0.01586 0.08255 64 2PY 0.02276 -0.11005 -0.02901 -0.12474 0.18339 65 2PZ 0.08967 0.04270 -0.02537 0.01211 0.06831 66 3S -1.26514 -1.03144 1.21202 -3.64320 -0.57731 67 3PX -0.25459 0.53148 -0.13733 0.52653 -0.44616 68 3PY -1.76288 0.14228 0.63145 -0.93890 -1.09470 69 3PZ -0.28706 0.36656 -0.11996 0.53097 -0.31738 70 4XX 0.05262 0.08144 0.04717 0.01367 0.08501 71 4YY 0.01055 0.04229 -0.00876 0.00071 -0.03827 72 4ZZ -0.03503 -0.12836 -0.03488 0.04134 -0.05098 73 4XY 0.05771 -0.12928 -0.10638 0.04001 0.00735 74 4XZ 0.02505 -0.03853 -0.04903 0.04086 0.02890 75 4YZ 0.04538 0.16877 0.10340 0.04289 0.04150 76 6 C 1S -0.01896 0.01422 -0.01087 -0.02988 -0.00149 77 2S -0.28192 0.28266 -0.08154 -0.76917 -0.23748 78 2PX -0.09051 -0.02833 -0.03184 -0.01589 0.08249 79 2PY 0.02264 0.10997 0.02909 -0.12482 -0.18334 80 2PZ -0.08961 0.04266 -0.02525 -0.01217 0.06827 81 3S 1.26509 -1.02842 1.20785 3.64531 -0.57913 82 3PX 0.25395 0.53105 -0.13744 -0.52725 -0.44540 83 3PY -1.76231 -0.14452 -0.62882 -0.93926 1.09454 84 3PZ 0.28661 0.36616 -0.11999 -0.53147 -0.31678 85 4XX -0.05264 0.08140 0.04724 -0.01368 0.08502 86 4YY -0.01062 0.04228 -0.00875 -0.00077 -0.03826 87 4ZZ 0.03514 -0.12837 -0.03490 -0.04128 -0.05097 88 4XY 0.05768 0.12932 0.10628 0.04002 -0.00735 89 4XZ -0.02507 -0.03859 -0.04898 -0.04087 0.02891 90 4YZ 0.04534 -0.16871 -0.10348 0.04294 -0.04151 91 7 H 1S 0.02678 -0.18753 0.20073 0.13602 -0.07964 92 2S 0.22556 -0.09152 0.29100 0.09328 -0.30892 93 8 H 1S -0.02662 -0.18764 0.20091 -0.13567 -0.07961 94 2S -0.22540 -0.09170 0.29136 -0.09298 -0.30899 95 9 H 1S 0.41955 -0.05883 -0.13142 0.24405 0.27717 96 2S 0.58832 -0.11980 -0.10555 0.34626 0.35809 97 10 H 1S -0.41946 -0.05923 -0.13075 -0.24408 0.27709 98 2S -0.58792 -0.12036 -0.10458 -0.34625 0.35797 99 11 O 1S 0.00097 -0.00475 0.00746 0.00444 -0.00780 100 2S -0.05422 0.15073 0.06017 0.07751 -0.28651 101 2PX -0.02719 -0.02524 -0.01291 0.14182 -0.00331 102 2PY 0.04717 -0.18968 0.03074 0.01864 0.14508 103 2PZ -0.01457 -0.05490 0.04357 0.14675 -0.04091 104 3S 0.14675 0.03190 -0.31557 -0.22495 0.48513 105 3PX -0.22808 -0.01907 0.25445 -0.70322 -0.20698 106 3PY -0.07917 0.28291 0.04994 0.08953 -0.36899 107 3PZ -0.20376 0.08892 0.06136 -0.61951 -0.09808 108 4XX -0.01108 -0.03474 -0.01463 -0.00904 -0.07531 109 4YY -0.01760 0.03551 0.01765 0.02557 -0.09259 110 4ZZ 0.01202 0.07291 0.06180 0.03762 -0.03441 111 4XY 0.00880 0.00392 0.02351 -0.04241 -0.00648 112 4XZ 0.00268 0.02263 -0.02366 -0.01599 0.03623 113 4YZ 0.02043 0.01933 -0.00298 -0.08831 -0.01782 114 12 O 1S -0.00095 -0.00476 0.00747 -0.00444 -0.00780 115 2S 0.05438 0.15074 0.06016 -0.07762 -0.28647 116 2PX 0.02712 -0.02532 -0.01281 -0.14179 -0.00324 117 2PY 0.04706 0.18974 -0.03079 0.01847 -0.14506 118 2PZ 0.01476 -0.05499 0.04368 -0.14670 -0.04086 119 3S -0.14755 0.03193 -0.31550 0.22470 0.48502 120 3PX 0.22818 -0.01837 0.25361 0.70348 -0.20725 121 3PY -0.07925 -0.28295 -0.04993 0.08970 0.36895 122 3PZ 0.20329 0.08950 0.06065 0.61956 -0.09828 123 4XX 0.01112 -0.03472 -0.01465 0.00902 -0.07531 124 4YY 0.01766 0.03551 0.01766 -0.02560 -0.09257 125 4ZZ -0.01196 0.07288 0.06183 -0.03761 -0.03439 126 4XY 0.00878 -0.00394 -0.02347 -0.04243 0.00651 127 4XZ -0.00274 0.02264 -0.02366 0.01595 0.03623 128 4YZ 0.02051 -0.01937 0.00303 -0.08830 0.01786 129 13 C 1S 0.00003 0.00212 0.00233 -0.00002 -0.02966 130 2S 0.00052 0.08980 -0.02032 -0.00032 -0.58576 131 2PX 0.00023 -0.12540 0.29732 0.00016 -0.08963 132 2PY -0.13643 0.00000 0.00001 0.11025 -0.00002 133 2PZ 0.00004 0.05163 -0.04977 -0.00007 -0.00015 134 3S -0.00354 0.24834 -1.29606 0.00072 1.94317 135 3PX -0.00070 0.73363 -1.35304 -0.00102 0.12839 136 3PY 0.17226 -0.00009 0.00010 -0.58466 0.00012 137 3PZ 0.00110 -0.61621 0.90983 0.00032 -0.49837 138 4XX 0.00012 -0.02731 0.10614 0.00003 -0.03901 139 4YY -0.00007 0.06039 -0.01898 0.00001 0.12612 140 4ZZ -0.00002 -0.01933 -0.12521 -0.00009 -0.15256 141 4XY -0.02773 -0.00002 0.00001 -0.00206 -0.00002 142 4XZ 0.00001 -0.06389 0.03180 0.00003 -0.09183 143 4YZ 0.01305 0.00002 -0.00001 -0.00469 0.00000 144 14 H 1S 0.00042 -0.23144 0.40729 0.00020 -0.07540 145 2S 0.00036 0.03206 0.34289 0.00008 -0.32542 146 15 H 1S -0.00007 0.22460 -0.24053 -0.00023 -0.01790 147 2S -0.00017 0.32319 -0.49857 -0.00040 -0.05484 148 16 C 1S 0.00472 0.00002 -0.01597 -0.01535 0.01461 149 2S 0.26315 0.11111 -0.50688 -0.30705 0.08838 150 2PX -0.01088 0.02058 -0.07135 -0.04427 -0.09091 151 2PY 0.13608 -0.04634 0.00324 -0.13303 -0.05466 152 2PZ -0.08017 -0.01625 0.03493 0.02495 -0.03006 153 3S -0.85478 -0.36510 1.91325 0.56037 -1.00251 154 3PX -0.06189 -0.27907 0.24831 0.62386 0.09929 155 3PY -1.43641 0.43298 -0.97333 1.09134 0.52396 156 3PZ 0.10982 0.02481 -0.23640 0.31489 0.05206 157 4XX -0.05422 0.01171 -0.04954 -0.00990 -0.13699 158 4YY 0.08003 -0.03273 -0.04028 -0.08117 -0.06678 159 4ZZ -0.00202 0.01875 0.05317 0.04479 0.19081 160 4XY -0.00327 -0.00569 0.02663 0.01241 -0.02110 161 4XZ -0.02618 0.02740 -0.00139 0.00494 0.05916 162 4YZ 0.02754 -0.01490 0.03179 -0.04356 0.04200 163 17 H 1S 0.44269 -0.05993 0.14060 -0.31330 0.12006 164 2S 0.64147 -0.05179 0.01921 -0.53982 -0.19360 165 18 C 1S -0.02336 -0.00114 0.02411 -0.00923 -0.00485 166 2S -0.61305 -0.02387 0.48793 -0.03165 -0.14292 167 2PX -0.06101 -0.01369 0.06988 0.05207 0.00787 168 2PY 0.04247 0.08077 -0.16437 -0.02066 -0.00375 169 2PZ 0.01574 -0.10628 0.10029 -0.00754 -0.00592 170 3S 1.05831 -0.27340 -0.74064 1.37568 0.50118 171 3PX -0.14798 0.23164 -0.85214 0.43075 0.23852 172 3PY 0.67441 -0.49248 0.75292 -0.88143 -0.04928 173 3PZ -0.47062 0.31258 -0.64895 0.51465 0.15846 174 4XX -0.02814 0.01845 0.05118 -0.00153 0.10730 175 4YY -0.02703 -0.03905 0.11741 0.00791 -0.03387 176 4ZZ -0.02465 0.00410 -0.13068 -0.00203 -0.08795 177 4XY 0.02186 0.00365 0.01395 0.00181 0.15086 178 4XZ -0.06457 0.00549 0.01153 0.02585 -0.03740 179 4YZ 0.01027 -0.01990 0.02241 -0.00971 -0.14795 180 19 H 1S -0.32447 0.15663 -0.24762 0.16896 0.04818 181 2S -0.44364 0.29473 -0.43025 0.25748 0.03332 182 20 C 1S -0.00478 0.00003 -0.01596 0.01535 0.01460 183 2S -0.26454 0.11120 -0.50680 0.30682 0.08808 184 2PX 0.01075 0.02063 -0.07140 0.04415 -0.09095 185 2PY 0.13596 0.04641 -0.00331 -0.13303 0.05472 186 2PZ 0.08026 -0.01628 0.03491 -0.02490 -0.03001 187 3S 0.86035 -0.36406 1.91200 -0.55999 -1.00179 188 3PX 0.06211 -0.27979 0.24897 -0.62318 0.09943 189 3PY -1.43330 -0.43329 0.97400 1.09152 -0.52451 190 3PZ -0.10953 0.02459 -0.23610 -0.31544 0.05205 191 4XX 0.05419 0.01177 -0.04961 0.00978 -0.13695 192 4YY -0.08003 -0.03273 -0.04023 0.08112 -0.06686 193 4ZZ 0.00198 0.01871 0.05320 -0.04465 0.19082 194 4XY -0.00330 0.00572 -0.02664 0.01240 0.02113 195 4XZ 0.02609 0.02748 -0.00145 -0.00492 0.05916 196 4YZ 0.02745 0.01489 -0.03179 -0.04360 -0.04200 197 21 H 1S -0.44247 -0.06011 0.14092 0.31342 0.11988 198 2S -0.64116 -0.05200 0.01956 0.53968 -0.19391 199 22 C 1S 0.02339 -0.00110 0.02407 0.00925 -0.00484 200 2S 0.61394 -0.02313 0.48706 0.03188 -0.14269 201 2PX 0.06106 -0.01366 0.06985 -0.05200 0.00790 202 2PY 0.04276 -0.08076 0.16433 -0.02051 0.00377 203 2PZ -0.01555 -0.10624 0.10027 0.00770 -0.00595 204 3S -1.05991 -0.27636 -0.73756 -1.37562 0.50088 205 3PX 0.14636 0.23080 -0.85161 -0.43137 0.23867 206 3PY 0.67280 0.49197 -0.75269 -0.88209 0.04964 207 3PZ 0.46913 0.31181 -0.64853 -0.51506 0.15876 208 4XX 0.02821 0.01850 0.05112 0.00161 0.10729 209 4YY 0.02724 -0.03903 0.11738 -0.00782 -0.03383 210 4ZZ 0.02445 0.00410 -0.13070 0.00190 -0.08795 211 4XY 0.02202 -0.00366 -0.01396 0.00169 -0.15087 212 4XZ 0.06456 0.00553 0.01146 -0.02585 -0.03736 213 4YZ 0.01004 0.01988 -0.02242 -0.00961 0.14796 214 23 H 1S 0.32388 0.15658 -0.24775 -0.16916 0.04836 215 2S 0.44284 0.29463 -0.43039 -0.25793 0.03356 131 132 133 134 135 V V V V V Eigenvalues -- 1.32111 1.32562 1.39186 1.40231 1.40935 1 1 C 1S -0.01108 -0.01394 0.00414 0.01143 0.00658 2 2S -0.30717 -0.33934 0.19792 0.21394 0.10799 3 2PX 0.06870 0.02006 -0.08077 0.01465 -0.09015 4 2PY -0.09805 -0.09110 0.01161 -0.01917 0.00690 5 2PZ -0.01160 -0.02706 -0.01602 0.07043 0.05360 6 3S 1.62416 -0.21187 -1.15611 -1.02321 -0.08260 7 3PX -1.63436 0.13501 0.75239 -0.19881 0.82410 8 3PY 0.66106 1.33819 -0.12661 -0.78798 -0.45720 9 3PZ -0.82951 0.14077 0.38375 -0.36257 0.19343 10 4XX -0.07032 0.01700 -0.08888 0.10754 -0.00361 11 4YY 0.04528 -0.03935 0.01160 0.01043 -0.05519 12 4ZZ 0.02907 -0.00730 0.05852 -0.13255 0.06794 13 4XY 0.00544 -0.02387 0.01165 -0.04369 -0.22340 14 4XZ -0.00488 0.02603 0.12492 -0.04635 -0.05106 15 4YZ -0.07282 0.13824 -0.10247 0.05369 0.25289 16 2 C 1S 0.02459 -0.04033 -0.02147 0.00645 -0.00408 17 2S 0.94859 -0.63261 -0.43346 0.26672 -0.09790 18 2PX -0.02208 -0.06127 0.09440 -0.16991 0.14401 19 2PY -0.00057 -0.01380 -0.03533 -0.03503 0.07203 20 2PZ 0.16199 -0.17223 -0.03319 0.01383 0.06210 21 3S -4.16456 0.96903 1.41284 -0.05892 0.92849 22 3PX -1.64135 -0.24342 0.05495 1.01529 -0.02861 23 3PY -0.47323 -0.32480 -0.29219 0.40666 -0.44805 24 3PZ -1.44780 0.26319 0.25730 0.53007 -0.00750 25 4XX 0.08491 -0.00863 0.16021 -0.09126 -0.15374 26 4YY 0.00615 -0.03321 -0.06462 -0.00780 -0.01615 27 4ZZ -0.08256 -0.04071 -0.11089 0.11355 0.17916 28 4XY 0.02408 0.13374 -0.06276 0.00064 -0.05304 29 4XZ 0.04636 0.05678 0.00519 0.09812 -0.00269 30 4YZ 0.00192 -0.06303 0.03493 0.00043 -0.12773 31 3 C 1S -0.02468 -0.04027 -0.02144 -0.00650 -0.00408 32 2S -0.95010 -0.63064 -0.43271 -0.26754 -0.09769 33 2PX 0.02201 -0.06144 0.09425 0.17010 0.14373 34 2PY -0.00048 0.01382 0.03538 -0.03508 -0.07197 35 2PZ -0.16232 -0.17193 -0.03310 -0.01388 0.06209 36 3S 4.16754 0.96134 1.41048 0.06259 0.92960 37 3PX 1.64109 -0.24529 0.05488 -1.01499 -0.02653 38 3PY -0.47266 0.32623 0.29180 0.40795 0.44726 39 3PZ 1.44850 0.26126 0.25693 -0.52942 -0.00645 40 4XX -0.08482 -0.00851 0.16023 0.09119 -0.15400 41 4YY -0.00626 -0.03318 -0.06464 0.00769 -0.01618 42 4ZZ 0.08239 -0.04080 -0.11087 -0.11342 0.17945 43 4XY 0.02389 -0.13377 0.06271 0.00069 0.05307 44 4XZ -0.04624 0.05692 0.00528 -0.09807 -0.00252 45 4YZ 0.00196 0.06300 -0.03492 0.00065 0.12778 46 4 C 1S 0.01106 -0.01395 0.00415 -0.01141 0.00660 47 2S 0.30682 -0.33966 0.19801 -0.21350 0.10845 48 2PX -0.06871 0.02011 -0.08073 -0.01497 -0.09017 49 2PY -0.09793 0.09131 -0.01157 -0.01915 -0.00690 50 2PZ 0.01150 -0.02706 -0.01597 -0.07038 0.05368 51 3S -1.62586 -0.21047 -1.15571 1.02095 -0.08471 52 3PX 1.63509 0.13245 0.75130 0.20138 0.82430 53 3PY 0.65894 -1.33857 0.12693 -0.78756 0.45865 54 3PZ 0.83021 0.13934 0.38294 0.36344 0.19317 55 4XX 0.07032 0.01688 -0.08883 -0.10769 -0.00324 56 4YY -0.04534 -0.03927 0.01168 -0.01052 -0.05523 57 4ZZ -0.02907 -0.00727 0.05840 0.13278 0.06759 58 4XY 0.00543 0.02391 -0.01168 -0.04320 0.22349 59 4XZ 0.00501 0.02600 0.12490 0.04644 -0.05121 60 4YZ -0.07298 -0.13815 0.10257 0.05317 -0.25301 61 5 C 1S 0.01040 0.01314 -0.00073 0.00800 -0.00058 62 2S 0.34843 0.26823 -0.04963 0.06469 -0.10211 63 2PX -0.12590 -0.08803 0.00872 0.02435 0.08125 64 2PY -0.03348 -0.09567 0.09107 0.01380 0.06834 65 2PZ -0.09275 -0.06927 0.00205 0.01484 0.02166 66 3S -0.93144 -0.35911 -0.30504 -0.85774 -0.46884 67 3PX 0.94481 0.66732 -0.08013 0.45902 -0.29224 68 3PY -0.26082 0.50811 -0.40174 -0.13070 -0.56692 69 3PZ 0.86526 0.43532 -0.01991 0.22547 -0.05461 70 4XX 0.00525 0.12311 0.01152 0.05014 0.16506 71 4YY 0.01249 0.08718 0.02343 -0.00122 -0.03697 72 4ZZ 0.01729 -0.21208 -0.03532 -0.05163 -0.11158 73 4XY -0.01596 0.02222 0.00226 -0.01433 -0.05301 74 4XZ 0.03990 0.05560 0.04884 -0.01886 -0.09272 75 4YZ -0.03274 -0.07063 0.04303 0.02082 0.12738 76 6 C 1S -0.01038 0.01317 -0.00072 -0.00800 -0.00057 77 2S -0.34799 0.26903 -0.04953 -0.06481 -0.10209 78 2PX 0.12574 -0.08828 0.00870 -0.02422 0.08132 79 2PY -0.03340 0.09573 -0.09109 0.01360 -0.06838 80 2PZ 0.09260 -0.06944 0.00202 -0.01486 0.02169 81 3S 0.93073 -0.36217 -0.30555 0.85645 -0.47010 82 3PX -0.94374 0.66980 -0.07949 -0.45937 -0.29157 83 3PY -0.26131 -0.50842 0.40246 -0.12941 0.56694 84 3PZ -0.86458 0.43733 -0.01949 -0.22539 -0.05443 85 4XX -0.00503 0.12311 0.01161 -0.04958 0.16521 86 4YY -0.01232 0.08719 0.02345 0.00123 -0.03697 87 4ZZ -0.01769 -0.21203 -0.03542 0.05108 -0.11174 88 4XY -0.01604 -0.02218 -0.00224 -0.01428 0.05304 89 4XZ -0.03976 0.05567 0.04882 0.01875 -0.09280 90 4YZ -0.03257 0.07071 -0.04303 0.02064 -0.12743 91 7 H 1S -0.25849 -0.18711 -0.06583 0.20878 -0.02823 92 2S -0.13935 -0.08632 -0.10912 0.31883 -0.25963 93 8 H 1S 0.25814 -0.18742 -0.06574 -0.20900 -0.02789 94 2S 0.13914 -0.08637 -0.10889 -0.31920 -0.25911 95 9 H 1S -0.16044 -0.16501 0.06183 -0.00099 0.12102 96 2S -0.28989 -0.40473 0.08162 -0.03233 0.25510 97 10 H 1S 0.16022 -0.16545 0.06183 0.00119 0.12102 98 2S 0.28922 -0.40552 0.08157 0.03269 0.25507 99 11 O 1S -0.00575 -0.03226 -0.01199 -0.01133 0.01278 100 2S -0.14285 -0.46598 -0.29339 -0.13997 0.17207 101 2PX 0.15143 0.03513 0.02165 0.00159 -0.04114 102 2PY 0.02767 0.04898 0.11265 -0.02477 -0.00944 103 2PZ 0.05745 0.02581 -0.03173 -0.00631 0.00327 104 3S 0.26921 1.72086 0.73427 0.54966 -0.63012 105 3PX -0.50005 -0.12368 -0.14866 -0.02983 -0.15924 106 3PY -0.16524 -0.44542 -0.33090 -0.10210 0.18432 107 3PZ -0.17824 0.06279 -0.05087 -0.05614 0.08243 108 4XX -0.02472 -0.08982 -0.07051 -0.05870 0.00302 109 4YY -0.02973 -0.14155 -0.09966 -0.06850 0.10582 110 4ZZ -0.04688 -0.16163 -0.04427 0.01116 0.03832 111 4XY -0.07009 -0.01390 0.00719 0.03536 -0.16244 112 4XZ 0.02536 0.06898 0.04724 0.01488 0.01482 113 4YZ 0.00920 0.08231 -0.07304 -0.02374 0.17331 114 12 O 1S 0.00568 -0.03228 -0.01201 0.01132 0.01276 115 2S 0.14173 -0.46635 -0.29367 0.13964 0.17187 116 2PX -0.15135 0.03541 0.02166 -0.00162 -0.04116 117 2PY 0.02746 -0.04901 -0.11267 -0.02496 0.00949 118 2PZ -0.05739 0.02592 -0.03171 0.00632 0.00323 119 3S -0.26552 1.72178 0.73518 -0.54889 -0.62925 120 3PX 0.49975 -0.12449 -0.14886 0.02921 -0.15919 121 3PY -0.16413 0.44579 0.33119 -0.10174 -0.18418 122 3PZ 0.17822 0.06243 -0.05095 0.05627 0.08243 123 4XX 0.02449 -0.08988 -0.07059 0.05855 0.00292 124 4YY 0.02938 -0.14167 -0.09974 0.06851 0.10568 125 4ZZ 0.04654 -0.16172 -0.04432 -0.01125 0.03839 126 4XY -0.07009 0.01400 -0.00715 0.03570 0.16234 127 4XZ -0.02521 0.06902 0.04729 -0.01475 0.01484 128 4YZ 0.00912 -0.08231 0.07298 -0.02407 -0.17327 129 13 C 1S 0.00003 0.03729 -0.00660 0.00002 -0.03565 130 2S 0.00058 0.61943 0.05935 0.00031 -0.45781 131 2PX 0.00010 0.11580 -0.04311 -0.00001 0.02578 132 2PY -0.10487 0.00010 0.00003 -0.04774 0.00001 133 2PZ -0.00013 -0.15054 -0.08603 -0.00014 -0.03071 134 3S -0.00141 -1.38324 0.42920 -0.00063 1.17384 135 3PX -0.00053 -0.52490 -0.33341 -0.00016 -0.12880 136 3PY 0.42113 -0.00031 -0.00010 -0.34659 0.00025 137 3PZ 0.00025 0.22818 0.06369 0.00031 0.10733 138 4XX 0.00004 0.02476 0.01782 0.00005 0.01190 139 4YY 0.00008 0.10476 -0.00986 -0.00004 -0.07545 140 4ZZ -0.00003 -0.03449 0.01913 0.00003 0.00533 141 4XY 0.17028 -0.00026 -0.00018 0.21401 -0.00024 142 4XZ -0.00005 -0.04006 0.00389 0.00004 0.06930 143 4YZ -0.00193 0.00002 0.00003 0.01333 0.00002 144 14 H 1S 0.00007 0.07821 -0.01710 0.00010 -0.00111 145 2S 0.00065 0.64790 0.08771 -0.00002 -0.35742 146 15 H 1S 0.00002 0.05991 -0.15685 0.00002 -0.12584 147 2S -0.00009 -0.08236 -0.06199 -0.00007 -0.22581 148 16 C 1S -0.00147 0.03619 0.03036 -0.00008 0.01111 149 2S -0.45208 0.55005 0.26874 -0.15974 0.00906 150 2PX -0.12984 0.04716 -0.01040 -0.14798 -0.03567 151 2PY 0.08590 -0.09222 -0.10836 0.01379 0.06984 152 2PZ 0.14504 -0.05060 -0.06284 -0.00929 -0.01161 153 3S 0.53262 -1.18420 -0.97392 2.30329 -0.36263 154 3PX -0.29703 0.05526 0.31260 -0.71887 0.08327 155 3PY -0.75614 -0.18335 0.31088 -1.20655 -0.21230 156 3PZ -0.56847 0.44761 0.14729 -0.22175 -0.05612 157 4XX 0.12230 -0.03932 0.24329 -0.03120 0.05841 158 4YY -0.00176 -0.02969 -0.03911 -0.02340 0.01827 159 4ZZ -0.11134 0.13482 -0.17038 0.09464 -0.06349 160 4XY -0.09776 -0.02649 0.06408 -0.15905 0.06748 161 4XZ -0.08897 0.02042 -0.04019 0.10401 -0.04687 162 4YZ 0.05649 0.01600 -0.10366 0.25319 -0.02053 163 17 H 1S 0.28226 0.22425 0.14675 0.09673 0.05908 164 2S 0.23681 0.19826 -0.08271 0.24064 0.15308 165 18 C 1S -0.00815 -0.00152 -0.00277 0.05518 0.00416 166 2S -0.17202 0.06942 0.06057 0.96641 0.09262 167 2PX -0.03165 0.07537 0.13243 0.03661 0.03813 168 2PY 0.01029 -0.07151 -0.04831 0.02567 -0.03581 169 2PZ 0.00513 0.02783 0.01849 0.05398 0.02655 170 3S -0.25172 0.49982 0.50391 -5.21626 0.11291 171 3PX -0.11042 0.12169 0.06510 -1.79192 -0.16442 172 3PY -0.09191 0.28247 0.13721 1.86243 0.28457 173 3PZ -0.20857 0.09166 0.18413 -1.41377 -0.12893 174 4XX -0.07900 0.08849 -0.23178 0.19597 -0.07718 175 4YY -0.00373 -0.01446 0.00370 -0.00629 0.02018 176 4ZZ 0.07305 -0.08883 0.19750 -0.17010 0.07717 177 4XY -0.01191 0.07108 -0.06648 -0.00826 -0.02274 178 4XZ -0.04360 -0.05269 0.07729 0.01732 0.03873 179 4YZ 0.00963 0.02837 0.24891 0.05951 0.03646 180 19 H 1S 0.01032 0.03536 0.07210 -0.21314 -0.10914 181 2S -0.03602 -0.04461 -0.05271 -0.49826 -0.14042 182 20 C 1S 0.00154 0.03619 0.03037 0.00012 0.01111 183 2S 0.45310 0.54911 0.26861 0.16003 0.00894 184 2PX 0.12992 0.04686 -0.01052 0.14786 -0.03589 185 2PY 0.08613 0.09210 0.10827 0.01394 -0.06985 186 2PZ -0.14518 -0.05033 -0.06276 0.00923 -0.01163 187 3S -0.53481 -1.18111 -0.97294 -2.30437 -0.35958 188 3PX 0.29715 0.05402 0.31186 0.71960 0.08225 189 3PY -0.75572 0.18518 -0.30971 -1.20679 0.21397 190 3PZ 0.56950 0.44617 0.14683 0.22251 -0.05640 191 4XX -0.12230 -0.03905 0.24333 0.03136 0.05836 192 4YY 0.00172 -0.02973 -0.03905 0.02345 0.01826 193 4ZZ 0.11151 0.13463 -0.17042 -0.09476 -0.06336 194 4XY -0.09773 0.02682 -0.06386 -0.15918 -0.06716 195 4XZ 0.08902 0.02037 -0.04015 -0.10410 -0.04666 196 4YZ 0.05649 -0.01626 0.10339 0.25326 0.02008 197 21 H 1S -0.28170 0.22471 0.14703 -0.09656 0.05923 198 2S -0.23653 0.19867 -0.08229 -0.24073 0.15343 199 22 C 1S 0.00815 -0.00149 -0.00274 -0.05519 0.00424 200 2S 0.17225 0.07009 0.06107 -0.96642 0.09409 201 2PX 0.03186 0.07537 0.13243 -0.03650 0.03818 202 2PY 0.01049 0.07148 0.04827 0.02575 0.03577 203 2PZ -0.00508 0.02789 0.01851 -0.05389 0.02660 204 3S 0.25279 0.49478 0.50072 5.21754 0.10528 205 3PX 0.11052 0.11987 0.06408 1.79240 -0.16698 206 3PY -0.09268 -0.28348 -0.13826 1.86196 -0.28724 207 3PZ 0.20867 0.09010 0.18329 1.41395 -0.13080 208 4XX 0.07908 0.08846 -0.23166 -0.19607 -0.07685 209 4YY 0.00373 -0.01445 0.00366 0.00625 0.02016 210 4ZZ -0.07318 -0.08879 0.19744 0.17025 0.07688 211 4XY -0.01202 -0.07107 0.06653 -0.00802 0.02278 212 4XZ 0.04354 -0.05274 0.07726 -0.01728 0.03877 213 4YZ 0.00946 -0.02844 -0.24896 0.05912 -0.03656 214 23 H 1S -0.01029 0.03525 0.07199 0.21317 -0.10941 215 2S 0.03582 -0.04497 -0.05297 0.49819 -0.14106 136 137 138 139 140 V V V V V Eigenvalues -- 1.43472 1.44657 1.46106 1.47069 1.51418 1 1 C 1S 0.00267 0.00502 -0.01029 -0.01030 -0.00906 2 2S 0.05995 0.02614 -0.34294 -0.45098 -0.27178 3 2PX -0.04241 0.06792 0.05049 0.05410 -0.01031 4 2PY 0.03563 0.01469 -0.04456 -0.07128 -0.03951 5 2PZ -0.01038 -0.06386 -0.03389 -0.01307 -0.02780 6 3S 0.16815 -0.47342 0.56960 1.43747 0.54789 7 3PX 0.36503 -0.17052 0.11579 0.10383 0.11347 8 3PY 0.01295 -0.29622 0.97282 0.79164 0.78666 9 3PZ 0.22665 0.12138 0.28937 0.34107 0.28249 10 4XX 0.10855 0.21204 0.08585 -0.01101 0.06182 11 4YY -0.03998 0.05300 -0.02760 -0.00893 -0.03900 12 4ZZ -0.05256 -0.25927 -0.07713 0.00951 -0.04553 13 4XY -0.10881 0.22119 0.09049 0.02049 0.01775 14 4XZ -0.06242 -0.08853 0.00564 -0.01701 0.06641 15 4YZ 0.17269 -0.23998 -0.03020 -0.03959 0.00682 16 2 C 1S -0.00193 -0.00783 -0.01064 -0.00492 0.00065 17 2S -0.16974 -0.19401 -0.19853 -0.12323 0.10385 18 2PX 0.01660 -0.01433 0.12065 0.14825 -0.02461 19 2PY -0.02209 -0.00611 0.09009 0.16389 0.04792 20 2PZ -0.08314 -0.01787 0.01585 0.05606 0.04433 21 3S 0.60543 0.77784 0.46462 0.31879 -0.06149 22 3PX 0.17140 0.32795 -0.48948 -0.56697 -0.16462 23 3PY 0.10809 0.24163 -0.54499 -0.62712 -0.31821 24 3PZ 0.01113 0.04819 -0.25901 -0.46368 -0.31945 25 4XX -0.12968 -0.03550 -0.09872 -0.00649 -0.13790 26 4YY -0.01396 0.00375 0.05020 0.03414 0.09463 27 4ZZ 0.14064 0.03549 0.02513 -0.04645 -0.00719 28 4XY -0.00686 0.02224 0.00573 -0.15987 -0.10710 29 4XZ -0.00560 -0.03483 0.00856 -0.07361 0.04464 30 4YZ -0.05205 -0.04265 -0.10314 0.06700 0.03630 31 3 C 1S 0.00193 0.00782 -0.01064 -0.00492 0.00070 32 2S 0.16980 0.19391 -0.19856 -0.12318 0.10432 33 2PX -0.01671 0.01443 0.12073 0.14830 -0.02462 34 2PY -0.02196 -0.00613 -0.09016 -0.16394 -0.04786 35 2PZ 0.08310 0.01790 0.01586 0.05610 0.04423 36 3S -0.60541 -0.77740 0.46380 0.31837 -0.06498 37 3PX -0.17070 -0.32800 -0.49012 -0.56751 -0.16573 38 3PY 0.10756 0.24184 0.54585 0.62750 0.31759 39 3PZ -0.01061 -0.04821 -0.25908 -0.46380 -0.31925 40 4XX 0.12975 0.03550 -0.09856 -0.00636 -0.13768 41 4YY 0.01389 -0.00376 0.05022 0.03412 0.09456 42 4ZZ -0.14061 -0.03548 0.02495 -0.04656 -0.00733 43 4XY -0.00696 0.02229 -0.00572 0.15988 0.10707 44 4XZ 0.00561 0.03480 0.00848 -0.07364 0.04460 45 4YZ -0.05198 -0.04260 0.10309 -0.06703 -0.03641 46 4 C 1S -0.00265 -0.00502 -0.01030 -0.01030 -0.00909 47 2S -0.05942 -0.02611 -0.34316 -0.45105 -0.27217 48 2PX 0.04232 -0.06793 0.05052 0.05410 -0.01016 49 2PY 0.03556 0.01469 0.04457 0.07130 0.03951 50 2PZ 0.01042 0.06387 -0.03395 -0.01310 -0.02768 51 3S -0.16956 0.47322 0.57048 1.43733 0.55161 52 3PX -0.36484 0.17077 0.11591 0.10359 0.11237 53 3PY 0.01423 -0.29614 -0.97360 -0.79176 -0.78794 54 3PZ -0.22695 -0.12124 0.28967 0.34094 0.28151 55 4XX -0.10864 -0.21202 0.08568 -0.01111 0.06148 56 4YY 0.04001 -0.05305 -0.02755 -0.00890 -0.03890 57 4ZZ 0.05264 0.25929 -0.07701 0.00957 -0.04526 58 4XY -0.10866 0.22122 -0.09067 -0.02057 -0.01785 59 4XZ 0.06244 0.08852 0.00572 -0.01696 0.06650 60 4YZ 0.17257 -0.23998 0.03042 0.03972 -0.00662 61 5 C 1S -0.00748 0.00158 0.00908 0.00688 0.00667 62 2S -0.17361 0.08672 0.07708 0.01916 0.02337 63 2PX 0.02006 0.03067 -0.03574 0.12263 0.02865 64 2PY 0.02236 -0.02686 -0.06069 -0.06696 -0.04213 65 2PZ 0.04303 -0.07155 0.12242 -0.04821 0.03359 66 3S 0.86962 -0.41943 -0.53856 -0.64788 -0.45333 67 3PX -0.37219 0.20364 0.31397 0.24197 0.24365 68 3PY -0.19816 0.01619 0.07157 -0.03367 0.01747 69 3PZ -0.36985 0.18663 0.14987 0.20302 0.14497 70 4XX -0.03311 0.24747 -0.25159 0.10589 -0.05543 71 4YY 0.00447 0.00977 0.01878 -0.00654 0.02583 72 4ZZ 0.02375 -0.25724 0.22096 -0.09584 0.01185 73 4XY -0.00376 -0.04233 -0.19155 0.24457 0.00060 74 4XZ 0.00596 -0.08439 0.13941 -0.05693 0.07929 75 4YZ 0.02001 0.02534 0.23921 -0.28908 -0.02687 76 6 C 1S 0.00747 -0.00158 0.00907 0.00689 0.00663 77 2S 0.17351 -0.08679 0.07702 0.01940 0.02259 78 2PX -0.02008 -0.03063 -0.03574 0.12258 0.02880 79 2PY 0.02226 -0.02691 0.06072 0.06698 0.04208 80 2PZ -0.04308 0.07159 0.12239 -0.04825 0.03371 81 3S -0.86904 0.41926 -0.53771 -0.64889 -0.44869 82 3PX 0.37175 -0.20378 0.31347 0.24249 0.24162 83 3PY -0.19800 0.01647 -0.07168 0.03322 -0.01466 84 3PZ 0.36961 -0.18670 0.14961 0.20344 0.14351 85 4XX 0.03328 -0.24749 -0.25155 0.10588 -0.05549 86 4YY -0.00449 -0.00978 0.01878 -0.00655 0.02584 87 4ZZ -0.02390 0.25727 0.22092 -0.09582 0.01189 88 4XY -0.00373 -0.04226 0.19155 -0.24457 -0.00067 89 4XZ -0.00604 0.08442 0.13941 -0.05691 0.07931 90 4YZ 0.01995 0.02525 -0.23920 0.28912 0.02691 91 7 H 1S -0.04937 0.00691 -0.12871 -0.13625 -0.08592 92 2S 0.01947 0.01622 -0.35503 -0.46774 -0.20236 93 8 H 1S 0.04952 -0.00692 -0.12873 -0.13629 -0.08555 94 2S -0.01903 -0.01635 -0.35525 -0.46790 -0.20198 95 9 H 1S 0.05073 0.00459 -0.02670 -0.02252 -0.01590 96 2S 0.12403 -0.04776 -0.08882 -0.03249 -0.07599 97 10 H 1S -0.05067 -0.00453 -0.02667 -0.02262 -0.01551 98 2S -0.12388 0.04789 -0.08876 -0.03269 -0.07512 99 11 O 1S -0.00111 -0.00228 -0.01422 0.00154 -0.01302 100 2S -0.04877 -0.03774 -0.13702 0.20266 -0.09861 101 2PX 0.00233 -0.03669 -0.01130 -0.02021 -0.00812 102 2PY 0.02014 0.02248 -0.05223 -0.14498 -0.04870 103 2PZ -0.06548 0.02650 0.00296 -0.01874 -0.00008 104 3S 0.11136 0.12336 0.72195 -0.23964 0.56616 105 3PX 0.12282 -0.06737 0.00839 0.03423 -0.02425 106 3PY -0.05919 -0.01187 -0.12463 0.25304 -0.08823 107 3PZ 0.06168 0.10528 -0.03525 -0.04797 -0.03201 108 4XX -0.01330 -0.11859 0.02426 0.03208 0.00084 109 4YY -0.04357 0.02652 -0.06464 0.04999 -0.04439 110 4ZZ 0.02721 0.05750 -0.07266 0.04233 -0.05080 111 4XY 0.10502 -0.12099 0.04040 0.02675 0.00088 112 4XZ -0.00250 0.05423 0.03631 0.01915 0.05673 113 4YZ -0.09497 0.18249 -0.01609 -0.05332 -0.02178 114 12 O 1S 0.00112 0.00228 -0.01421 0.00155 -0.01304 115 2S 0.04879 0.03769 -0.13690 0.20272 -0.09880 116 2PX -0.00232 0.03668 -0.01132 -0.02019 -0.00822 117 2PY 0.02002 0.02246 0.05222 0.14499 0.04867 118 2PZ 0.06549 -0.02652 0.00301 -0.01869 -0.00005 119 3S -0.11184 -0.12329 0.72149 -0.23986 0.56670 120 3PX -0.12291 0.06733 0.00839 0.03413 -0.02426 121 3PY -0.05915 -0.01183 0.12453 -0.25311 0.08854 122 3PZ -0.06161 -0.10528 -0.03522 -0.04803 -0.03211 123 4XX 0.01328 0.11855 0.02429 0.03209 0.00095 124 4YY 0.04359 -0.02651 -0.06455 0.05003 -0.04439 125 4ZZ -0.02718 -0.05750 -0.07270 0.04232 -0.05104 126 4XY 0.10512 -0.12099 -0.04028 -0.02666 -0.00081 127 4XZ 0.00247 -0.05420 0.03631 0.01915 0.05678 128 4YZ -0.09506 0.18249 0.01595 0.05325 0.02167 129 13 C 1S 0.00003 -0.00001 -0.04560 -0.04445 -0.07367 130 2S 0.00039 -0.00011 -0.50431 -0.57429 -0.95419 131 2PX -0.00005 0.00001 0.08662 0.08415 0.13821 132 2PY 0.04976 0.06086 -0.00004 -0.00001 -0.00007 133 2PZ -0.00004 -0.00001 0.10153 0.00327 0.03071 134 3S -0.00099 0.00034 1.13712 1.27235 3.07361 135 3PX 0.00006 -0.00013 -0.28846 0.04134 -0.47257 136 3PY 0.46361 -0.08387 -0.00002 -0.00002 0.00002 137 3PZ 0.00012 0.00002 -0.17212 0.13561 -0.54662 138 4XX 0.00004 0.00001 -0.03777 0.00665 0.04229 139 4YY -0.00001 -0.00003 -0.05310 -0.08243 0.11164 140 4ZZ 0.00002 0.00001 0.02352 -0.00426 -0.23901 141 4XY 0.38798 0.11286 0.00016 0.00014 -0.00013 142 4XZ -0.00003 0.00001 -0.00331 0.08836 -0.01185 143 4YZ -0.21862 -0.07965 -0.00003 -0.00005 0.00010 144 14 H 1S 0.00013 -0.00001 -0.19525 -0.07452 -0.27684 145 2S 0.00006 -0.00003 0.17011 -0.43020 -0.03608 146 15 H 1S 0.00009 -0.00007 -0.22529 -0.11182 -0.19022 147 2S 0.00012 -0.00006 -0.15059 -0.26355 -0.30454 148 16 C 1S 0.01198 0.00379 0.02421 0.01453 0.00770 149 2S 0.21059 0.02709 0.30665 0.15690 0.15790 150 2PX 0.10199 -0.00801 0.05897 0.06760 0.01613 151 2PY -0.00686 -0.06247 0.12333 0.11107 0.10651 152 2PZ 0.00192 -0.00501 -0.02752 -0.02600 -0.03842 153 3S -1.50927 -0.49482 -1.00910 -0.43696 -1.09395 154 3PX 0.01513 0.29864 -0.31939 -0.37095 -0.21716 155 3PY 0.71559 0.69332 -0.65692 -0.73347 0.22023 156 3PZ 0.04543 0.22447 -0.06730 -0.09352 -0.44573 157 4XX 0.21896 0.06935 0.01879 0.01199 -0.09621 158 4YY 0.05206 -0.01575 0.02879 0.03717 0.01630 159 4ZZ -0.27166 -0.05986 -0.03155 -0.04734 0.04511 160 4XY -0.17697 -0.02419 0.01847 0.08135 0.09976 161 4XZ 0.04462 0.03354 0.00751 0.00394 0.05180 162 4YZ -0.01508 -0.03836 0.01657 -0.01434 0.02600 163 17 H 1S -0.00842 -0.11180 0.23264 0.18671 0.03544 164 2S -0.09854 -0.25115 0.47923 0.41110 0.14292 165 18 C 1S -0.02394 -0.00738 0.00982 0.00955 0.00651 166 2S -0.36341 -0.10798 0.21772 0.24669 0.05270 167 2PX 0.00424 0.01074 0.09408 0.09479 -0.13353 168 2PY -0.03833 -0.01493 -0.07700 -0.07762 -0.00050 169 2PZ -0.08302 -0.04651 -0.01653 -0.02508 0.06143 170 3S 2.42740 1.25473 -0.05787 -0.23958 -0.08279 171 3PX 0.91739 0.46949 -0.34454 -0.43939 -0.06076 172 3PY -1.23837 -0.61513 0.52244 0.49798 0.07784 173 3PZ 0.75362 0.48841 -0.28576 -0.32894 -0.11229 174 4XX -0.17946 -0.04847 -0.09150 -0.10245 0.21725 175 4YY 0.01104 0.00285 0.05086 0.06293 -0.01089 176 4ZZ 0.15505 0.04192 0.04455 0.03376 -0.18972 177 4XY -0.00625 0.00258 0.16549 0.13339 -0.33725 178 4XZ 0.04102 0.02891 0.05171 0.08001 0.06175 179 4YZ 0.03843 0.01101 -0.12966 -0.11234 0.25098 180 19 H 1S 0.17588 0.09650 -0.16531 -0.18219 -0.13597 181 2S 0.38785 0.22981 -0.25180 -0.26194 -0.03531 182 20 C 1S -0.01199 -0.00378 0.02421 0.01453 0.00771 183 2S -0.21087 -0.02698 0.30673 0.15688 0.15814 184 2PX -0.10209 0.00800 0.05903 0.06760 0.01616 185 2PY -0.00672 -0.06250 -0.12329 -0.11107 -0.10646 186 2PZ -0.00188 0.00501 -0.02746 -0.02595 -0.03831 187 3S 1.51021 0.49434 -1.01046 -0.43746 -1.09589 188 3PX -0.01452 -0.29847 -0.31857 -0.37046 -0.21662 189 3PY 0.71503 0.69346 0.65573 0.73314 -0.22159 190 3PZ -0.04524 -0.22457 -0.06720 -0.09360 -0.44532 191 4XX -0.21896 -0.06926 0.01868 0.01185 -0.09641 192 4YY -0.05208 0.01574 0.02876 0.03716 0.01633 193 4ZZ 0.27168 0.05979 -0.03145 -0.04721 0.04527 194 4XY -0.17690 -0.02421 -0.01862 -0.08149 -0.09946 195 4XZ -0.04465 -0.03356 0.00744 0.00388 0.05190 196 4YZ -0.01506 -0.03833 -0.01640 0.01442 -0.02615 197 21 H 1S 0.00822 0.11188 0.23246 0.18667 0.03529 198 2S 0.09809 0.25129 0.47886 0.41099 0.14257 199 22 C 1S 0.02392 0.00739 0.00979 0.00954 0.00648 200 2S 0.36317 0.10805 0.21725 0.24646 0.05224 201 2PX -0.00430 -0.01067 0.09407 0.09478 -0.13360 202 2PY -0.03839 -0.01490 0.07699 0.07759 0.00055 203 2PZ 0.08305 0.04652 -0.01654 -0.02507 0.06146 204 3S -2.42710 -1.25460 -0.05465 -0.23829 -0.07913 205 3PX -0.91714 -0.46966 -0.34337 -0.43895 -0.05921 206 3PY -1.23792 -0.61530 -0.52113 -0.49752 -0.07620 207 3PZ -0.75324 -0.48841 -0.28455 -0.32837 -0.11101 208 4XX 0.17949 0.04834 -0.09155 -0.10244 0.21749 209 4YY -0.01110 -0.00284 0.05091 0.06296 -0.01094 210 4ZZ -0.15504 -0.04181 0.04456 0.03372 -0.18988 211 4XY -0.00616 0.00253 -0.16548 -0.13337 0.33724 212 4XZ -0.04110 -0.02887 0.05171 0.07999 0.06162 213 4YZ 0.03831 0.01099 0.12972 0.11239 -0.25099 214 23 H 1S -0.17571 -0.09653 -0.16511 -0.18211 -0.13570 215 2S -0.38764 -0.22991 -0.25135 -0.26177 -0.03466 141 142 143 144 145 V V V V V Eigenvalues -- 1.52254 1.58376 1.63783 1.64470 1.66251 1 1 C 1S 0.02112 -0.01094 0.00370 -0.03609 0.02210 2 2S 0.28691 0.03331 0.15720 -0.73642 0.44404 3 2PX -0.11092 -0.01448 -0.05310 0.15895 0.00776 4 2PY 0.00320 0.01758 0.09054 -0.07261 -0.01360 5 2PZ -0.07385 0.07433 -0.06000 0.03342 0.04118 6 3S -2.60961 -0.25189 -0.00357 4.36673 -3.32822 7 3PX 0.50388 -0.66034 0.36315 0.29081 -0.20765 8 3PY -0.97243 0.67567 -0.58095 2.56567 -1.42832 9 3PZ 0.49629 -0.53285 0.24070 0.55110 -0.57530 10 4XX 0.22558 -0.02491 -0.06224 0.03439 -0.16425 11 4YY -0.06537 -0.03704 0.00883 0.03838 0.03804 12 4ZZ -0.19323 0.03109 0.09002 0.00189 0.09459 13 4XY -0.06974 -0.01788 0.15138 0.03946 0.02753 14 4XZ -0.05659 0.10142 -0.17733 -0.07754 0.05257 15 4YZ 0.13462 -0.00883 0.03594 0.04119 -0.08214 16 2 C 1S -0.03744 0.03224 -0.01139 0.00245 0.02980 17 2S -0.28295 0.40977 0.05657 0.19949 0.32318 18 2PX 0.03108 -0.07708 0.07096 -0.15227 -0.13246 19 2PY 0.03186 -0.01188 -0.06496 0.08305 -0.09687 20 2PZ 0.09347 0.13771 0.10530 -0.08800 -0.06771 21 3S 2.33862 -1.30751 0.45629 -2.83223 0.05981 22 3PX 0.51076 -0.21559 -0.01423 -0.50745 1.86181 23 3PY -0.29368 0.28143 -0.08582 -1.15250 0.61229 24 3PZ -0.31161 -0.42776 0.03012 -0.16874 1.58762 25 4XX -0.12460 0.17753 0.02582 -0.06094 0.04812 26 4YY 0.02760 0.07399 0.02262 0.00216 -0.01031 27 4ZZ 0.07863 -0.24077 -0.01792 -0.01017 0.03164 28 4XY -0.03614 0.27446 0.25108 0.04387 -0.01076 29 4XZ 0.03972 0.15420 -0.16091 0.01551 0.03075 30 4YZ -0.08189 -0.15657 -0.06708 0.02514 0.15282 31 3 C 1S 0.03746 0.03224 -0.01139 -0.00240 -0.02978 32 2S 0.28310 0.40987 0.05589 -0.19959 -0.32281 33 2PX -0.03111 -0.07721 0.07151 0.15194 0.13249 34 2PY 0.03196 0.01190 0.06528 0.08277 -0.09684 35 2PZ -0.09341 0.13771 0.10561 0.08761 0.06782 36 3S -2.33924 -1.30663 0.46699 2.83002 -0.06069 37 3PX -0.51039 -0.21408 -0.01171 0.50739 -1.86223 38 3PY -0.29438 -0.28147 0.08158 -1.15304 0.61239 39 3PZ 0.31185 -0.42693 0.03127 0.16861 -1.58789 40 4XX 0.12483 0.17750 0.02603 0.06093 -0.04798 41 4YY -0.02769 0.07406 0.02267 -0.00230 0.01040 42 4ZZ -0.07869 -0.24078 -0.01790 0.01023 -0.03186 43 4XY -0.03641 -0.27446 -0.25090 0.04471 -0.01108 44 4XZ -0.03977 0.15422 -0.16099 -0.01484 -0.03074 45 4YZ -0.08174 0.15652 0.06714 0.02490 0.15296 46 4 C 1S -0.02110 -0.01092 0.00385 0.03607 -0.02211 47 2S -0.28640 0.03364 0.16006 0.73595 -0.44413 48 2PX 0.11094 -0.01451 -0.05371 -0.15869 -0.00786 49 2PY 0.00310 -0.01757 -0.09080 -0.07231 -0.01358 50 2PZ 0.07394 0.07431 -0.06013 -0.03314 -0.04121 51 3S 2.60879 -0.25456 -0.02104 -4.36684 3.32836 52 3PX -0.50448 -0.66014 0.36224 -0.29242 0.20743 53 3PY -0.97094 -0.67436 0.59092 2.56366 -1.42927 54 3PZ -0.49701 -0.53281 0.23865 -0.55237 0.57514 55 4XX -0.22569 -0.02494 -0.06243 -0.03414 0.16419 56 4YY 0.06542 -0.03705 0.00871 -0.03841 -0.03806 57 4ZZ 0.19332 0.03109 0.09005 -0.00223 -0.09452 58 4XY -0.06965 0.01788 -0.15124 0.04006 0.02739 59 4XZ 0.05649 0.10144 -0.17703 0.07813 -0.05249 60 4YZ 0.13456 0.00882 -0.03575 0.04140 -0.08216 61 5 C 1S 0.02920 -0.00656 0.00362 -0.05937 0.02988 62 2S 0.62456 -0.08382 -0.04028 -1.05227 0.45847 63 2PX -0.12046 0.00732 0.00946 0.15679 -0.01604 64 2PY -0.03151 -0.00387 -0.07062 0.02103 -0.03610 65 2PZ -0.09134 -0.05021 -0.00950 0.08586 0.00203 66 3S -3.70253 0.58041 -0.07382 7.05567 -3.40253 67 3PX 1.70173 -0.06339 -0.15498 -3.35245 1.44609 68 3PY 2.04205 0.33563 -0.12705 -2.59875 0.71594 69 3PZ 1.21432 0.01952 -0.09011 -2.38609 1.00923 70 4XX 0.04443 0.07623 0.06965 -0.00602 -0.02327 71 4YY -0.00807 0.02403 -0.11440 0.02418 -0.01561 72 4ZZ -0.03356 -0.12464 0.08432 0.02142 0.00936 73 4XY -0.05468 -0.01181 -0.02846 0.02327 0.00068 74 4XZ -0.00547 -0.06180 -0.10925 -0.05603 0.02007 75 4YZ 0.02492 -0.07455 -0.06405 0.02136 -0.02543 76 6 C 1S -0.02921 -0.00654 0.00385 0.05935 -0.02988 77 2S -0.62468 -0.08339 -0.03613 1.05247 -0.45858 78 2PX 0.12044 0.00727 0.00885 -0.15689 0.01610 79 2PY -0.03159 0.00390 0.07072 0.02074 -0.03600 80 2PZ 0.09123 -0.05024 -0.00983 -0.08586 -0.00203 81 3S 3.70363 0.57739 -0.10151 -7.05496 3.40265 82 3PX -1.70215 -0.06216 -0.14194 3.35281 -1.44602 83 3PY 2.04217 -0.33683 0.11682 -2.59964 0.71577 84 3PZ -1.21449 0.02043 -0.08083 2.38618 -1.00907 85 4XX -0.04425 0.07621 0.06966 0.00572 0.02337 86 4YY 0.00801 0.02401 -0.11450 -0.02375 0.01558 87 4ZZ 0.03346 -0.12462 0.08426 -0.02170 -0.00945 88 4XY -0.05472 0.01182 0.02854 0.02315 0.00075 89 4XZ 0.00527 -0.06179 -0.10904 0.05631 -0.02005 90 4YZ 0.02499 0.07457 0.06414 0.02105 -0.02531 91 7 H 1S -0.28088 0.10738 -0.03871 -0.01847 0.46776 92 2S -0.33233 -0.04701 -0.02674 0.00980 0.84979 93 8 H 1S 0.28109 0.10752 -0.03853 0.01864 -0.46772 94 2S 0.33267 -0.04662 -0.02654 -0.00961 -0.84986 95 9 H 1S -0.31235 0.00600 0.11102 0.45231 -0.10143 96 2S -0.68844 -0.10602 0.07345 1.13344 -0.34986 97 10 H 1S 0.31241 0.00584 0.10927 -0.45272 0.10145 98 2S 0.68857 -0.10643 0.06906 -1.13370 0.34973 99 11 O 1S 0.00789 -0.02144 0.01562 0.00426 0.00139 100 2S 0.12862 -0.38842 0.20253 -0.11076 0.15815 101 2PX 0.07735 0.01125 0.07536 -0.00944 -0.02936 102 2PY -0.03020 0.06714 -0.03864 0.09232 -0.11096 103 2PZ -0.00963 -0.01474 0.03107 -0.05411 0.05092 104 3S -0.32650 1.23319 -0.74667 -0.23237 -0.16565 105 3PX -0.01928 0.03763 -0.10161 0.07025 -0.02545 106 3PY 0.21347 -0.39766 0.20295 -0.22413 0.24487 107 3PZ 0.02996 0.13824 -0.08907 0.13576 -0.14852 108 4XX -0.07765 -0.10900 -0.01226 -0.02941 0.11074 109 4YY 0.00211 -0.13140 0.05193 -0.01595 0.05260 110 4ZZ 0.16780 -0.03165 0.13016 0.01279 -0.07266 111 4XY 0.05285 0.00400 0.11324 0.01390 -0.08704 112 4XZ -0.02981 0.04283 -0.16026 0.03475 -0.01587 113 4YZ -0.07783 0.04443 0.06632 0.00506 0.03665 114 12 O 1S -0.00786 -0.02144 0.01560 -0.00432 -0.00141 115 2S -0.12843 -0.38840 0.20299 0.10999 -0.15847 116 2PX -0.07736 0.01127 0.07541 0.00915 0.02943 117 2PY -0.03026 -0.06710 0.03900 0.09216 -0.11100 118 2PZ 0.00964 -0.01472 0.03128 0.05395 -0.05089 119 3S 0.32543 1.23330 -0.74590 0.23513 0.16677 120 3PX 0.01940 0.03764 -0.10189 -0.06979 0.02535 121 3PY 0.21330 0.39755 -0.20387 -0.22335 0.24518 122 3PZ -0.02986 0.13821 -0.08959 -0.13532 0.14853 123 4XX 0.07764 -0.10900 -0.01215 0.02947 -0.11087 124 4YY -0.00204 -0.13141 0.05202 0.01574 -0.05270 125 4ZZ -0.16768 -0.03163 0.13012 -0.01328 0.07268 126 4XY 0.05286 -0.00398 -0.11315 0.01433 -0.08714 127 4XZ 0.02970 0.04280 -0.16040 -0.03424 0.01592 128 4YZ -0.07793 -0.04444 -0.06630 0.00535 0.03658 129 13 C 1S 0.00004 -0.04698 -0.05522 0.00010 -0.00001 130 2S 0.00046 -0.76810 -0.81160 0.00147 -0.00021 131 2PX -0.00016 -0.09300 -0.09513 0.00015 -0.00005 132 2PY -0.11090 0.00004 -0.00003 -0.00608 0.04486 133 2PZ 0.00003 0.25941 -0.04521 0.00010 0.00005 134 3S -0.00177 1.48214 2.84086 -0.00522 0.00041 135 3PX 0.00063 0.04771 0.16441 -0.00019 0.00012 136 3PY -0.00915 -0.00008 -0.00106 -0.51507 0.22419 137 3PZ 0.00024 -0.58226 -0.28531 0.00049 -0.00010 138 4XX -0.00004 0.01227 0.03428 -0.00007 0.00002 139 4YY -0.00005 -0.12336 0.21673 -0.00039 0.00000 140 4ZZ 0.00014 0.09166 -0.26553 0.00050 -0.00002 141 4XY -0.24104 0.00003 -0.00009 -0.08426 -0.01973 142 4XZ -0.00002 -0.01132 -0.16762 0.00031 -0.00005 143 4YZ 0.17309 -0.00003 0.00034 0.19238 0.01127 144 14 H 1S 0.00017 -0.11928 -0.11593 0.00020 -0.00003 145 2S -0.00019 -0.23145 -0.50418 0.00086 -0.00013 146 15 H 1S 0.00014 -0.24093 -0.19609 0.00037 -0.00008 147 2S 0.00029 0.17077 -0.16590 0.00035 0.00006 148 16 C 1S -0.01158 -0.01623 0.03213 -0.01714 0.03107 149 2S -0.15436 -0.22941 0.36969 -0.39375 0.54386 150 2PX -0.05256 -0.07329 0.05957 -0.15131 0.09512 151 2PY 0.04934 0.17139 0.02372 -0.03999 0.01698 152 2PZ -0.07062 0.00483 -0.05952 -0.03861 -0.12980 153 3S 1.47193 0.06277 -1.59480 2.18468 -0.30902 154 3PX -0.40258 0.13856 -0.34033 0.01508 -0.53431 155 3PY -1.15278 -0.06991 0.08449 -0.72545 -0.35261 156 3PZ -0.33238 -0.21918 -0.31373 -0.10182 0.10781 157 4XX 0.07249 -0.00079 0.06514 0.18211 0.16613 158 4YY -0.00269 0.10584 -0.14981 -0.08983 0.10132 159 4ZZ -0.05851 -0.13155 0.09432 -0.05430 -0.26317 160 4XY 0.20939 0.02067 -0.05339 0.16700 0.11190 161 4XZ -0.07610 0.05798 -0.00974 -0.12131 0.02426 162 4YZ -0.07454 0.09075 -0.00523 -0.01494 -0.03285 163 17 H 1S 0.13391 -0.15449 0.32463 0.03457 0.04676 164 2S 0.32532 0.10063 0.20599 -0.03472 0.24970 165 18 C 1S 0.02199 0.00081 0.00349 0.02730 0.03058 166 2S 0.31767 0.03288 -0.02500 0.39321 0.52208 167 2PX 0.03900 -0.03381 0.00945 0.05846 0.11426 168 2PY 0.03413 0.01311 -0.02489 0.01779 0.05704 169 2PZ -0.00275 -0.04827 0.01977 0.00877 -0.03628 170 3S -2.77936 0.01747 0.05165 -2.76720 -2.38046 171 3PX -1.27040 -0.20779 0.08787 -1.29992 -0.97161 172 3PY 1.34862 0.20617 -0.01368 1.39171 1.19307 173 3PZ -1.05975 -0.14411 0.09685 -1.07520 -0.72808 174 4XX -0.08335 -0.03045 -0.04194 -0.12971 -0.15600 175 4YY -0.01426 0.05870 -0.03690 -0.01720 -0.01849 176 4ZZ 0.07842 -0.04355 0.08367 0.12769 0.15145 177 4XY 0.00687 -0.02264 0.01617 -0.00002 -0.03232 178 4XZ 0.04108 0.15014 -0.03688 0.07154 0.16629 179 4YZ -0.00096 -0.10699 0.13192 0.03906 0.07310 180 19 H 1S -0.25471 -0.22679 0.11156 -0.24838 -0.23272 181 2S -0.55752 -0.11182 0.01412 -0.56615 -0.36290 182 20 C 1S 0.01155 -0.01621 0.03221 0.01701 -0.03106 183 2S 0.15393 -0.22919 0.37144 0.39233 -0.54389 184 2PX 0.05253 -0.07329 0.06019 0.15107 -0.09516 185 2PY 0.04941 -0.17142 -0.02385 -0.03993 0.01692 186 2PZ 0.07067 0.00471 -0.05943 0.03882 0.12980 187 3S -1.47000 0.06364 -1.60341 -2.17862 0.30875 188 3PX 0.40259 0.13792 -0.34038 -0.01393 0.53424 189 3PY -1.15250 0.07086 -0.08739 -0.72519 -0.35242 190 3PZ 0.33289 -0.21934 -0.31335 0.10299 -0.10793 191 4XX -0.07237 -0.00062 0.06456 -0.18232 -0.16606 192 4YY 0.00261 0.10590 -0.14945 0.09036 -0.10136 193 4ZZ 0.05848 -0.13176 0.09439 0.05396 0.26317 194 4XY 0.20956 -0.02080 0.05386 0.16683 0.11192 195 4XZ 0.07603 0.05796 -0.00931 0.12135 -0.02427 196 4YZ -0.07455 -0.09070 0.00528 -0.01497 -0.03288 197 21 H 1S -0.13407 -0.15436 0.32447 -0.03583 -0.04671 198 2S -0.32551 0.10098 0.20611 0.03392 -0.24947 199 22 C 1S -0.02200 0.00085 0.00340 -0.02731 -0.03057 200 2S -0.31782 0.03348 -0.02634 -0.39315 -0.52206 201 2PX -0.03890 -0.03370 0.00929 -0.05852 -0.11426 202 2PY 0.03409 -0.01316 0.02493 0.01768 0.05707 203 2PZ 0.00263 -0.04828 0.01971 -0.00886 0.03626 204 3S 2.77923 0.01395 0.06170 2.76696 2.38047 205 3PX 1.27064 -0.20930 0.09248 1.29978 0.97162 206 3PY 1.34883 -0.20777 0.01861 1.39167 1.19286 207 3PZ 1.05979 -0.14527 0.10076 1.07477 0.72794 208 4XX 0.08310 -0.03060 -0.04159 0.12988 0.15593 209 4YY 0.01427 0.05869 -0.03685 0.01732 0.01850 210 4ZZ -0.07820 -0.04341 0.08333 -0.12800 -0.15139 211 4XY 0.00643 0.02267 -0.01617 0.00004 -0.03237 212 4XZ -0.04116 0.15027 -0.03707 -0.07141 -0.16626 213 4YZ -0.00056 0.10692 -0.13178 0.03959 0.07315 214 23 H 1S 0.25487 -0.22707 0.11240 0.24795 0.23265 215 2S 0.55764 -0.11239 0.01613 0.56615 0.36282 146 147 148 149 150 V V V V V Eigenvalues -- 1.70207 1.77005 1.77206 1.79798 1.82734 1 1 C 1S -0.00534 0.00061 -0.02429 -0.00114 -0.00542 2 2S 0.02539 0.04763 -0.50180 -0.10466 -0.14322 3 2PX 0.25013 -0.00684 0.02955 0.04572 -0.06761 4 2PY 0.07530 0.02110 -0.17211 -0.02359 0.02466 5 2PZ 0.12588 -0.00884 0.01624 -0.02874 -0.04255 6 3S -0.18263 -0.09469 0.03668 0.55967 1.32649 7 3PX -0.87238 0.15578 -0.29322 -0.04696 0.67504 8 3PY 0.39703 -0.08854 2.50003 -0.46969 -0.43588 9 3PZ -0.49742 0.10172 -0.04284 -0.07782 0.45983 10 4XX 0.02355 0.10678 0.08480 -0.03919 0.03534 11 4YY -0.03851 0.00620 -0.08508 0.04036 -0.02318 12 4ZZ 0.04901 -0.11064 0.04000 -0.00871 -0.02172 13 4XY -0.18097 0.00485 -0.04966 -0.02899 0.13777 14 4XZ -0.13750 -0.07546 0.13206 0.07436 0.12654 15 4YZ -0.21348 -0.00306 -0.08506 -0.02551 0.12409 16 2 C 1S -0.00101 -0.00543 -0.01066 0.00256 -0.00782 17 2S -0.16399 -0.05958 -0.36168 -0.02765 0.06972 18 2PX -0.12932 -0.01384 -0.11803 -0.04064 0.13368 19 2PY 0.17923 -0.00308 -0.06406 0.01329 0.02445 20 2PZ -0.04992 0.00510 -0.09932 -0.00619 0.01914 21 3S -0.17305 0.28289 -0.09169 -0.12265 0.42068 22 3PX -0.08179 0.09162 -0.42582 0.12442 -0.36459 23 3PY -0.18350 -0.09796 0.19102 0.14403 0.06906 24 3PZ 0.00086 -0.01342 -0.10256 0.13547 -0.15823 25 4XX 0.09227 0.09345 0.03993 -0.11209 -0.15768 26 4YY -0.11270 0.03883 -0.02983 0.05633 0.04843 27 4ZZ 0.03129 -0.15264 -0.05373 0.01686 0.10151 28 4XY -0.01132 -0.02417 0.00177 -0.01710 -0.03068 29 4XZ 0.08044 -0.04893 0.05510 0.03658 -0.03443 30 4YZ -0.12788 0.08126 -0.02297 -0.12744 -0.06279 31 3 C 1S -0.00103 -0.00540 0.01067 0.00256 0.00784 32 2S -0.16409 -0.05847 0.36176 -0.02768 -0.06952 33 2PX -0.12933 -0.01348 0.11807 -0.04066 -0.13368 34 2PY -0.17928 0.00286 -0.06407 -0.01326 0.02446 35 2PZ -0.04993 0.00540 0.09927 -0.00620 -0.01909 36 3S -0.17370 0.28268 0.09127 -0.12266 -0.42161 37 3PX -0.08249 0.09257 0.42562 0.12446 0.36458 38 3PY 0.18414 0.09874 0.19080 -0.14427 0.06862 39 3PZ 0.00036 -0.01339 0.10266 0.13537 0.15831 40 4XX 0.09226 0.09334 -0.04021 -0.11208 0.15758 41 4YY -0.11270 0.03892 0.02971 0.05631 -0.04844 42 4ZZ 0.03126 -0.15249 0.05421 0.01686 -0.10139 43 4XY 0.01129 0.02416 0.00169 0.01711 -0.03060 44 4XZ 0.08043 -0.04910 -0.05491 0.03662 0.03439 45 4YZ 0.12790 -0.08130 -0.02280 0.12745 -0.06253 46 4 C 1S -0.00536 0.00068 0.02429 -0.00114 0.00542 47 2S 0.02503 0.04904 0.50173 -0.10463 0.14306 48 2PX 0.25015 -0.00692 -0.02958 0.04574 0.06767 49 2PY -0.07530 -0.02163 -0.17207 0.02360 0.02471 50 2PZ 0.12587 -0.00889 -0.01622 -0.02873 0.04253 51 3S -0.18036 -0.09390 -0.03653 0.55923 -1.32615 52 3PX -0.87213 0.15664 0.29317 -0.04727 -0.67539 53 3PY -0.39819 0.09573 2.49998 0.46967 -0.43579 54 3PZ -0.49698 0.10192 0.04269 -0.07802 -0.46037 55 4XX 0.02362 0.10655 -0.08514 -0.03916 -0.03527 56 4YY -0.03854 0.00646 0.08508 0.04034 0.02315 57 4ZZ 0.04900 -0.11077 -0.03968 -0.00873 0.02168 58 4XY 0.18095 -0.00499 -0.04959 0.02905 0.13770 59 4XZ -0.13752 -0.07588 -0.13186 0.07435 -0.12644 60 4YZ 0.21345 0.00281 -0.08509 0.02553 0.12421 61 5 C 1S -0.00602 0.00056 -0.00079 -0.00275 -0.01236 62 2S 0.25564 0.01897 -0.06272 -0.03723 0.08192 63 2PX -0.12485 0.00343 0.00144 0.02897 -0.08472 64 2PY 0.13099 0.00523 -0.08177 0.02284 0.06394 65 2PZ -0.06558 -0.00729 0.01150 0.00980 -0.12161 66 3S 0.26396 -0.09871 1.13321 0.04225 0.18055 67 3PX 0.22565 -0.02670 -0.66790 -0.05651 -0.20043 68 3PY 0.19547 -0.06750 -0.38426 -0.10025 0.63565 69 3PZ 0.10463 0.06188 -0.50968 -0.02561 -0.04738 70 4XX -0.12826 0.14806 0.00792 0.03378 0.12298 71 4YY 0.11297 -0.01445 -0.03374 0.01051 0.02795 72 4ZZ 0.01128 -0.12281 0.03399 -0.04947 -0.12219 73 4XY 0.17838 -0.02840 0.00098 0.04845 0.03962 74 4XZ -0.24493 -0.06705 0.00860 0.07537 -0.15130 75 4YZ 0.15481 0.09349 0.02034 0.01941 0.03894 76 6 C 1S -0.00605 0.00055 0.00079 -0.00275 0.01236 77 2S 0.25520 0.01898 0.06268 -0.03716 -0.08203 78 2PX -0.12482 0.00345 -0.00148 0.02898 0.08474 79 2PY -0.13099 -0.00548 -0.08178 -0.02283 0.06395 80 2PZ -0.06555 -0.00731 -0.01148 0.00981 0.12160 81 3S 0.26709 -0.10106 -1.13304 0.04169 -0.18015 82 3PX 0.22415 -0.02514 0.66794 -0.05622 0.20029 83 3PY -0.19459 0.06671 -0.38437 0.10025 0.63546 84 3PZ 0.10357 0.06310 0.50942 -0.02539 0.04743 85 4XX -0.12830 0.14805 -0.00843 0.03379 -0.12272 86 4YY 0.11302 -0.01434 0.03378 0.01051 -0.02796 87 4ZZ 0.01129 -0.12292 -0.03356 -0.04949 0.12195 88 4XY -0.17835 0.02839 0.00089 -0.04844 0.03975 89 4XZ -0.24498 -0.06709 -0.00840 0.07540 0.15128 90 4YZ -0.15481 -0.09342 0.02062 -0.01941 0.03893 91 7 H 1S -0.00252 -0.02912 -0.04988 0.11522 -0.05081 92 2S -0.08261 -0.02169 0.01772 0.06150 -0.10722 93 8 H 1S -0.00268 -0.02903 0.04987 0.11522 0.05110 94 2S -0.08289 -0.02187 -0.01767 0.06153 0.10737 95 9 H 1S -0.12228 -0.01103 0.06446 -0.05135 -0.03432 96 2S -0.07458 0.01969 0.17800 0.04109 -0.06400 97 10 H 1S -0.12211 -0.01117 -0.06438 -0.05138 0.03434 98 2S -0.07413 0.01930 -0.17801 0.04102 0.06398 99 11 O 1S -0.00784 0.00125 0.04914 0.01178 -0.01514 100 2S -0.11613 0.03796 0.89595 0.26605 -0.33464 101 2PX -0.12952 -0.01527 0.02043 -0.03090 -0.06334 102 2PY -0.02145 -0.00610 -0.07161 -0.01851 0.07653 103 2PZ -0.11208 -0.00752 0.04514 -0.01026 -0.06345 104 3S 0.52883 -0.10526 -3.16202 -0.89882 1.13123 105 3PX 0.29747 -0.00065 0.04086 0.07993 0.14999 106 3PY -0.14023 0.03246 0.87447 0.27230 -0.37077 107 3PZ 0.23102 -0.00849 -0.13796 -0.00387 0.17305 108 4XX -0.07576 0.43585 0.02501 -0.14106 0.27127 109 4YY -0.03685 0.02444 0.31978 0.08398 -0.09127 110 4ZZ 0.04663 -0.44213 0.18905 0.19440 -0.37586 111 4XY -0.09448 -0.09067 0.06860 0.02158 -0.17005 112 4XZ -0.08401 -0.21083 -0.34254 0.16407 -0.33552 113 4YZ -0.11233 -0.04142 0.10852 -0.07644 -0.09235 114 12 O 1S -0.00784 0.00110 -0.04914 0.01179 0.01514 115 2S -0.11620 0.03519 -0.89600 0.26616 0.33467 116 2PX -0.12951 -0.01532 -0.02041 -0.03088 0.06339 117 2PY 0.02140 0.00586 -0.07163 0.01854 0.07655 118 2PZ -0.11212 -0.00766 -0.04511 -0.01024 0.06339 119 3S 0.52876 -0.09558 3.16208 -0.89916 -1.13138 120 3PX 0.29752 -0.00079 -0.04077 0.07984 -0.15005 121 3PY 0.14033 -0.02973 0.87451 -0.27243 -0.37082 122 3PZ 0.23113 -0.00805 0.13793 -0.00393 -0.17291 123 4XX -0.07579 0.43578 -0.02634 -0.14104 -0.27115 124 4YY -0.03689 0.02344 -0.31983 0.08402 0.09125 125 4ZZ 0.04667 -0.44270 -0.18768 0.19440 0.37580 126 4XY 0.09445 0.09080 0.06831 -0.02159 -0.17008 127 4XZ -0.08399 -0.20980 0.34320 0.16409 0.33547 128 4YZ 0.11235 0.04175 0.10833 0.07642 -0.09222 129 13 C 1S -0.02083 -0.00775 0.00001 -0.01069 0.00000 130 2S -0.26786 -0.33423 0.00052 -0.52768 0.00002 131 2PX -0.02014 -0.00989 0.00002 0.08368 -0.00001 132 2PY 0.00001 0.00006 0.03372 0.00002 0.08493 133 2PZ -0.00796 0.05288 -0.00007 0.09113 -0.00003 134 3S 0.87835 0.94718 -0.00148 1.42956 -0.00004 135 3PX 0.13729 -0.30326 0.00042 -1.05764 0.00011 136 3PY 0.00008 0.00001 -0.01470 0.00000 -0.09911 137 3PZ -0.13111 -0.22214 0.00030 -0.19528 0.00014 138 4XX 0.03297 -0.11176 0.00016 -0.20676 0.00005 139 4YY 0.08930 0.03580 -0.00007 0.02329 0.00001 140 4ZZ -0.11496 0.08462 -0.00010 0.19146 -0.00006 141 4XY 0.00003 0.00023 0.14180 0.00004 0.06368 142 4XZ -0.09658 0.02576 -0.00002 0.02345 -0.00003 143 4YZ -0.00003 0.00019 0.12183 0.00005 0.13076 144 14 H 1S -0.13280 0.12953 -0.00019 0.28068 -0.00001 145 2S -0.02401 -0.09773 0.00019 0.14306 -0.00012 146 15 H 1S -0.06564 -0.09286 0.00015 -0.26377 -0.00001 147 2S -0.03920 -0.10743 0.00016 -0.34224 0.00001 148 16 C 1S 0.01543 0.00387 -0.01526 0.01249 -0.00474 149 2S 0.26202 -0.00770 -0.09700 -0.00845 0.08188 150 2PX 0.05168 0.02631 0.00301 -0.01183 0.01628 151 2PY 0.03937 0.02602 -0.01121 0.02804 -0.05665 152 2PZ -0.03018 -0.01378 0.04091 0.01763 0.01764 153 3S -0.82650 -0.45844 0.52336 -0.78167 -0.25219 154 3PX -0.32033 0.10921 -0.10799 0.27549 0.13270 155 3PY -0.18830 0.30989 -0.31088 0.36955 0.23710 156 3PZ -0.06383 0.00194 -0.19470 -0.16426 0.06538 157 4XX -0.02381 -0.00723 0.04969 0.05788 0.00457 158 4YY -0.04126 0.03486 -0.01934 -0.01672 -0.03285 159 4ZZ 0.06215 -0.05907 -0.01482 -0.04092 0.02655 160 4XY -0.00405 -0.14055 -0.06413 -0.36597 0.04624 161 4XZ 0.00375 0.14586 -0.07079 0.13143 -0.02412 162 4YZ 0.03159 0.03722 0.15209 0.02910 0.09954 163 17 H 1S 0.15165 -0.00267 0.04236 0.06609 -0.03183 164 2S 0.22093 -0.11880 0.01256 -0.05631 -0.08995 165 18 C 1S -0.00058 -0.00503 0.00206 0.00291 -0.00556 166 2S -0.03726 -0.12732 -0.06243 -0.19004 -0.17189 167 2PX -0.02781 0.00328 -0.02809 0.04201 -0.03870 168 2PY -0.03145 0.05865 0.01538 0.10878 0.01596 169 2PZ 0.00583 0.01575 0.01026 0.10135 -0.01803 170 3S 0.07544 0.23961 -0.34977 0.22464 0.70683 171 3PX 0.03669 0.17283 -0.16309 0.23381 0.24140 172 3PY 0.10602 -0.14360 0.12961 -0.28131 -0.15219 173 3PZ -0.05116 0.13261 -0.23711 0.15105 0.13071 174 4XX 0.06112 -0.04359 -0.00869 -0.04705 0.00200 175 4YY -0.04394 0.08234 -0.01264 0.18551 -0.02190 176 4ZZ -0.00875 -0.07941 0.02848 -0.15774 0.01485 177 4XY -0.00173 0.05474 -0.02501 0.14259 -0.01963 178 4XZ -0.02809 0.05220 -0.02459 -0.11553 0.00963 179 4YZ 0.01124 0.09792 0.01275 0.21389 -0.00881 180 19 H 1S -0.01550 0.09771 -0.03587 0.30960 -0.02762 181 2S -0.04040 0.05252 -0.09507 0.04620 0.03794 182 20 C 1S 0.01541 0.00392 0.01524 0.01250 0.00473 183 2S 0.26177 -0.00747 0.09701 -0.00839 -0.08192 184 2PX 0.05161 0.02629 -0.00308 -0.01182 -0.01636 185 2PY -0.03934 -0.02605 -0.01112 -0.02806 -0.05659 186 2PZ -0.03015 -0.01389 -0.04086 0.01761 -0.01766 187 3S -0.82594 -0.45995 -0.52198 -0.78208 0.25271 188 3PX -0.32002 0.10957 0.10767 0.27550 -0.13269 189 3PY 0.18822 -0.31085 -0.31007 -0.36970 0.23725 190 3PZ -0.06393 0.00254 0.19478 -0.16414 -0.06555 191 4XX -0.02379 -0.00736 -0.04969 0.05792 -0.00453 192 4YY -0.04134 0.03486 0.01928 -0.01676 0.03279 193 4ZZ 0.06221 -0.05898 0.01497 -0.04092 -0.02648 194 4XY 0.00401 0.14038 -0.06455 0.36599 0.04619 195 4XZ 0.00370 0.14605 0.07040 0.13145 0.02394 196 4YZ -0.03154 -0.03675 0.15220 -0.02903 0.09956 197 21 H 1S 0.15162 -0.00281 -0.04238 0.06609 0.03190 198 2S 0.22077 -0.11884 -0.01230 -0.05631 0.08992 199 22 C 1S -0.00058 -0.00504 -0.00204 0.00290 0.00557 200 2S -0.03734 -0.12715 0.06281 -0.19004 0.17201 201 2PX -0.02781 0.00336 0.02809 0.04202 0.03870 202 2PY 0.03146 -0.05859 0.01555 -0.10876 0.01601 203 2PZ 0.00584 0.01573 -0.01031 0.10137 0.01804 204 3S 0.07571 0.24081 0.34912 0.22500 -0.70712 205 3PX 0.03669 0.17340 0.16262 0.23404 -0.24162 206 3PY -0.10589 0.14404 0.12918 0.28141 -0.15226 207 3PZ -0.05110 0.13334 0.23672 0.15116 -0.13083 208 4XX 0.06109 -0.04356 0.00882 -0.04707 -0.00201 209 4YY -0.04394 0.08239 0.01241 0.18553 0.02184 210 4ZZ -0.00873 -0.07950 -0.02828 -0.15773 -0.01472 211 4XY 0.00170 -0.05481 -0.02485 -0.14259 -0.01955 212 4XZ -0.02812 0.05224 0.02446 -0.11556 -0.00976 213 4YZ -0.01121 -0.09789 0.01304 -0.21389 -0.00872 214 23 H 1S -0.01548 0.09784 0.03557 0.30964 0.02757 215 2S -0.04040 0.05282 0.09492 0.04626 -0.03800 151 152 153 154 155 V V V V V Eigenvalues -- 1.83857 1.84605 1.87609 1.89138 1.89569 1 1 C 1S -0.00255 -0.00382 -0.01503 0.00887 0.00603 2 2S 0.22612 -0.03784 -0.35008 0.25565 0.07296 3 2PX -0.07968 -0.09562 0.05231 -0.03250 0.06186 4 2PY 0.06712 -0.00474 -0.06763 0.03079 0.11017 5 2PZ 0.03308 -0.03530 -0.02435 -0.05472 0.03879 6 3S -0.69545 0.52505 1.81077 -0.74099 0.81469 7 3PX 0.35567 1.06176 -0.03736 0.96470 -0.92488 8 3PY 0.17015 -0.49381 -0.78046 -0.62468 -2.28616 9 3PZ 0.61467 0.50219 -0.06623 0.10352 -0.91613 10 4XX -0.03690 -0.07043 0.00607 -0.13379 0.02864 11 4YY -0.00022 0.02807 0.07936 0.11396 -0.02792 12 4ZZ 0.03734 0.02422 -0.07944 -0.00911 -0.05388 13 4XY -0.07643 0.21833 -0.04129 0.10685 -0.19838 14 4XZ -0.13060 0.14580 0.15985 -0.07211 0.15727 15 4YZ 0.13238 0.14454 0.01310 -0.07992 -0.13003 16 2 C 1S -0.02122 -0.00641 0.00907 -0.03769 0.02533 17 2S -0.21111 0.11866 0.14794 -0.38408 -0.05646 18 2PX 0.02379 0.09670 -0.11648 0.10652 -0.03398 19 2PY 0.00097 -0.05782 0.00200 0.00157 0.13662 20 2PZ -0.05072 0.07081 -0.03385 -0.02062 -0.07866 21 3S 1.06595 0.79600 -0.15386 1.68301 0.20733 22 3PX 0.06032 0.25266 0.23013 -0.02064 -0.18185 23 3PY -0.49067 0.28043 0.69081 -0.43385 0.99994 24 3PZ -0.10569 0.35376 0.24473 0.45880 0.14080 25 4XX 0.12538 0.03930 -0.03031 -0.09701 0.08228 26 4YY -0.00321 0.03255 -0.00610 -0.13470 0.00746 27 4ZZ -0.10479 -0.06045 0.00593 0.26638 -0.07141 28 4XY 0.07404 -0.02515 -0.02288 0.06177 -0.11183 29 4XZ -0.02195 -0.15073 0.12566 -0.03653 0.08997 30 4YZ 0.28092 0.07295 0.02893 -0.08176 -0.01035 31 3 C 1S -0.02122 0.00639 -0.00906 -0.03773 -0.02523 32 2S -0.21098 -0.11885 -0.14782 -0.38424 0.05806 33 2PX 0.02375 -0.09665 0.11646 0.10661 0.03408 34 2PY -0.00089 -0.05782 0.00199 -0.00147 0.13656 35 2PZ -0.05068 -0.07086 0.03387 -0.02054 0.07891 36 3S 1.06540 -0.79495 0.15349 1.68376 -0.21269 37 3PX 0.06019 -0.25272 -0.23015 -0.02060 0.18074 38 3PY 0.49060 0.28104 0.69085 0.43486 0.99918 39 3PZ -0.10549 -0.35390 -0.24494 0.45885 -0.14229 40 4XX 0.12553 -0.03917 0.03035 -0.09709 -0.08246 41 4YY -0.00321 -0.03256 0.00617 -0.13468 -0.00726 42 4ZZ -0.10496 0.06036 -0.00607 0.26643 0.07133 43 4XY -0.07403 -0.02527 -0.02292 -0.06190 -0.11173 44 4XZ -0.02211 0.15068 -0.12563 -0.03668 -0.09054 45 4YZ -0.28101 0.07266 0.02888 0.08177 -0.01026 46 4 C 1S -0.00257 0.00381 0.01502 0.00887 -0.00608 47 2S 0.22591 0.03806 0.35004 0.25566 -0.07314 48 2PX -0.07971 0.09552 -0.05232 -0.03258 -0.06174 49 2PY -0.06705 -0.00482 -0.06763 -0.03070 0.11018 50 2PZ 0.03307 0.03533 0.02437 -0.05476 -0.03856 51 3S -0.69500 -0.52586 -1.81064 -0.74216 -0.81475 52 3PX 0.35596 -1.06141 0.03704 0.96596 0.92194 53 3PY -0.17127 -0.49428 -0.78090 0.62233 -2.29100 54 3PZ 0.61473 -0.50162 0.06630 0.10451 0.91488 55 4XX -0.03696 0.07042 -0.00604 -0.13388 -0.02858 56 4YY -0.00023 -0.02810 -0.07937 0.11401 0.02780 57 4ZZ 0.03744 -0.02418 0.07943 -0.00903 0.05404 58 4XY 0.07632 0.21836 -0.04127 -0.10706 -0.19845 59 4XZ -0.13053 -0.14594 -0.15987 -0.07227 -0.15746 60 4YZ -0.13238 0.14444 0.01307 0.07979 -0.13006 61 5 C 1S 0.00106 -0.01243 -0.00354 -0.00193 0.01853 62 2S 0.11810 0.12432 -0.06841 0.06446 0.01874 63 2PX -0.01720 -0.14859 -0.01119 -0.02946 0.05352 64 2PY 0.01770 0.06173 0.00504 0.00498 0.06249 65 2PZ 0.01589 -0.06650 -0.00008 0.01144 0.04256 66 3S -0.38508 0.13347 -0.18193 -0.22732 -2.40391 67 3PX 0.21722 -0.11301 -0.20130 -0.10161 1.06299 68 3PY -0.12883 0.58991 0.57786 -0.21276 0.87975 69 3PZ -0.02521 -0.25428 -0.18310 0.04622 0.75266 70 4XX -0.27379 -0.14963 -0.04023 0.21724 0.02459 71 4YY -0.00891 0.03342 -0.00755 -0.05747 -0.06111 72 4ZZ 0.28229 0.14418 0.07164 -0.15020 0.02659 73 4XY 0.15760 0.08015 0.01894 -0.02632 0.00994 74 4XZ 0.05023 -0.12874 -0.06388 0.00809 0.11285 75 4YZ 0.00149 -0.00009 0.00684 0.10807 0.01396 76 6 C 1S 0.00105 0.01244 0.00354 -0.00195 -0.01854 77 2S 0.11805 -0.12417 0.06842 0.06443 -0.01867 78 2PX -0.01729 0.14858 0.01121 -0.02951 -0.05322 79 2PY -0.01770 0.06172 0.00504 -0.00492 0.06271 80 2PZ 0.01593 0.06652 0.00009 0.01140 -0.04238 81 3S -0.38384 -0.13389 0.18195 -0.22477 2.40546 82 3PX 0.21678 0.11336 0.20147 -0.10269 -1.06209 83 3PY 0.12924 0.58991 0.57771 0.21369 0.87751 84 3PZ -0.02582 0.25435 0.18315 0.04540 -0.75205 85 4XX -0.27408 0.14939 0.04014 0.21718 -0.02441 86 4YY -0.00888 -0.03345 0.00756 -0.05740 0.06103 87 4ZZ 0.28258 -0.14392 -0.07156 -0.15021 -0.02661 88 4XY -0.15765 0.07995 0.01885 0.02630 0.00924 89 4XZ 0.05024 0.12879 0.06392 0.00795 -0.11237 90 4YZ -0.00147 -0.00011 0.00684 -0.10804 0.01361 91 7 H 1S -0.31244 0.11824 0.11598 -0.14377 0.11758 92 2S -0.15864 0.18453 0.23588 -0.13495 0.07937 93 8 H 1S -0.31232 -0.11858 -0.11601 -0.14392 -0.11704 94 2S -0.15846 -0.18473 -0.23592 -0.13514 -0.07940 95 9 H 1S -0.05919 0.02709 0.00350 -0.02662 -0.21313 96 2S 0.01279 -0.02678 -0.02047 0.06309 -0.36458 97 10 H 1S -0.05910 -0.02720 -0.00359 -0.02638 0.21181 98 2S 0.01297 0.02675 0.02043 0.06348 0.36404 99 11 O 1S -0.00730 -0.01092 -0.02340 0.00905 -0.03880 100 2S -0.13077 -0.16526 -0.39484 0.10195 -0.77089 101 2PX -0.04299 -0.13191 0.01449 0.06974 0.10877 102 2PY 0.03743 0.01050 -0.00297 0.04556 0.09481 103 2PZ 0.06426 -0.07014 0.00565 -0.06095 0.08114 104 3S 0.49909 0.72965 1.61189 -0.48569 2.84961 105 3PX -0.00237 0.31109 -0.08557 -0.20929 -0.37386 106 3PY -0.17107 -0.21098 -0.47588 0.10617 -0.77554 107 3PZ -0.15426 0.18279 0.02117 0.06094 -0.17752 108 4XX -0.16751 -0.42948 -0.17543 -0.05893 -0.17012 109 4YY 0.01925 -0.03554 -0.10736 0.02226 -0.25798 110 4ZZ 0.06159 0.36282 0.06713 0.08745 0.00114 111 4XY -0.10297 -0.13447 -0.02765 0.14049 0.12252 112 4XZ 0.01786 -0.00939 -0.31391 -0.04549 -0.08401 113 4YZ 0.19037 -0.07644 0.08369 -0.14954 0.13214 114 12 O 1S -0.00729 0.01091 0.02339 0.00909 0.03872 115 2S -0.13046 0.16500 0.39474 0.10275 0.76943 116 2PX -0.04307 0.13188 -0.01451 0.06960 -0.10873 117 2PY -0.03740 0.01045 -0.00298 -0.04547 0.09476 118 2PZ 0.06425 0.07020 -0.00562 -0.06104 -0.08107 119 3S 0.49800 -0.72867 -1.61146 -0.48865 -2.84403 120 3PX -0.00217 -0.31116 0.08559 -0.20885 0.37389 121 3PY 0.17080 -0.21066 -0.47577 -0.10696 -0.77409 122 3PZ -0.15426 -0.18291 -0.02120 0.06113 0.17773 123 4XX -0.16819 0.42926 0.17539 -0.05877 0.17014 124 4YY 0.01935 0.03554 0.10735 0.02255 0.25750 125 4ZZ 0.06234 -0.36275 -0.06715 0.08745 -0.00145 126 4XY 0.10298 -0.13443 -0.02759 -0.14036 0.12270 127 4XZ 0.01800 0.00940 0.31394 -0.04532 0.08427 128 4YZ -0.19040 -0.07662 0.08359 0.14968 0.13201 129 13 C 1S 0.01133 0.00001 0.00000 -0.01333 0.00002 130 2S 0.07871 0.00009 -0.00002 0.08331 -0.00005 131 2PX 0.03344 0.00001 -0.00001 -0.02079 0.00001 132 2PY 0.00005 0.07741 -0.29908 0.00010 0.23431 133 2PZ 0.04732 0.00001 0.00003 -0.08353 0.00013 134 3S -0.25373 -0.00024 -0.00017 0.98577 -0.00108 135 3PX -0.11099 0.00002 0.00007 -0.31358 0.00018 136 3PY -0.00004 0.02426 0.01512 0.00003 -0.18409 137 3PZ -0.25603 -0.00012 0.00008 -0.67684 0.00027 138 4XX -0.09242 -0.00002 0.00000 -0.14767 0.00003 139 4YY 0.00451 0.00000 0.00000 -0.12101 0.00024 140 4ZZ 0.07872 0.00002 0.00000 0.25791 -0.00028 141 4XY -0.00001 0.13024 -0.16219 0.00001 0.20081 142 4XZ 0.10003 0.00006 -0.00005 0.20639 -0.00010 143 4YZ 0.00004 0.09676 -0.36563 0.00002 0.19415 144 14 H 1S 0.00469 -0.00003 0.00001 -0.05454 0.00008 145 2S 0.27352 0.00014 -0.00003 0.26384 0.00000 146 15 H 1S 0.10479 0.00008 -0.00002 0.04177 0.00011 147 2S 0.02593 0.00004 0.00001 0.00623 0.00011 148 16 C 1S 0.00339 -0.00386 0.00939 0.02911 0.00480 149 2S -0.00616 0.18120 -0.26649 0.32507 0.38851 150 2PX 0.07912 0.04211 -0.09933 0.08140 0.06293 151 2PY 0.05158 -0.01254 0.12693 0.04243 -0.16585 152 2PZ 0.02765 0.02562 -0.13271 0.00247 0.05905 153 3S -0.34089 -0.39448 0.49870 -1.64502 -1.40295 154 3PX 0.01061 -0.08607 0.06668 0.11476 0.42251 155 3PY 0.15532 -0.03417 -0.69435 0.97406 1.09494 156 3PZ 0.19860 -0.01635 0.21601 0.45144 0.30031 157 4XX -0.04244 0.00427 -0.04036 -0.10288 0.01811 158 4YY 0.06526 -0.00952 0.02326 0.14437 -0.12004 159 4ZZ -0.07817 -0.02235 0.02514 -0.10697 0.06542 160 4XY 0.00799 0.03156 -0.06351 0.14946 0.17916 161 4XZ 0.21046 -0.01007 0.13962 0.19281 0.02097 162 4YZ 0.00851 0.11022 -0.30038 0.10068 0.09794 163 17 H 1S -0.08142 -0.01913 0.15807 -0.24184 -0.13476 164 2S -0.02129 0.12298 0.17202 -0.20726 -0.22551 165 18 C 1S -0.01200 0.00073 0.00200 -0.01692 -0.00886 166 2S -0.13175 -0.12309 0.26507 -0.03781 -0.36084 167 2PX -0.02175 -0.04396 0.05474 0.01070 -0.07181 168 2PY 0.05270 0.04068 -0.11066 -0.00839 0.06653 169 2PZ -0.03584 -0.02632 0.02208 -0.00644 -0.08481 170 3S 0.29287 0.26740 -1.06490 0.85655 2.21554 171 3PX 0.21697 0.16651 -0.34453 0.48179 0.84684 172 3PY -0.08855 -0.05893 0.61681 0.00416 -0.75835 173 3PZ 0.16273 0.07623 -0.19930 0.29961 0.77382 174 4XX 0.00270 0.02550 -0.05782 0.18448 -0.00783 175 4YY 0.05013 -0.03387 0.07123 -0.13583 -0.07995 176 4ZZ -0.12412 0.00883 -0.03020 -0.08502 0.07941 177 4XY 0.07199 -0.03665 0.11126 0.02903 -0.01780 178 4XZ 0.18064 0.00715 -0.01927 0.21264 0.07578 179 4YZ 0.07827 -0.00217 0.01056 0.03497 -0.02310 180 19 H 1S 0.02653 -0.02423 0.03947 -0.04604 0.01689 181 2S 0.08675 0.04853 -0.15761 0.12657 0.32540 182 20 C 1S 0.00338 0.00386 -0.00940 0.02908 -0.00486 183 2S -0.00630 -0.18117 0.26637 0.32447 -0.38915 184 2PX 0.07910 -0.04202 0.09935 0.08136 -0.06328 185 2PY -0.05165 -0.01259 0.12690 -0.04256 -0.16580 186 2PZ 0.02764 -0.02560 0.13273 0.00246 -0.05916 187 3S -0.34036 0.39412 -0.49831 -1.64258 1.40571 188 3PX 0.01037 0.08602 -0.06682 0.11404 -0.42207 189 3PY -0.15474 -0.03427 -0.69401 -0.97262 1.09629 190 3PZ 0.19846 0.01662 -0.21607 0.45093 -0.30094 191 4XX -0.04245 -0.00432 0.04039 -0.10288 -0.01790 192 4YY 0.06527 0.00960 -0.02330 0.14441 0.11992 193 4ZZ -0.07819 0.02227 -0.02512 -0.10700 -0.06537 194 4XY -0.00789 0.03147 -0.06344 -0.14927 0.17943 195 4XZ 0.21047 0.01029 -0.13965 0.19278 -0.02114 196 4YZ -0.00850 0.11021 -0.30038 -0.10071 0.09823 197 21 H 1S -0.08134 0.01903 -0.15802 -0.24169 0.13495 198 2S -0.02110 -0.12295 -0.17188 -0.20701 0.22586 199 22 C 1S -0.01200 -0.00074 -0.00200 -0.01691 0.00889 200 2S -0.13168 0.12299 -0.26511 -0.03750 0.36085 201 2PX -0.02176 0.04393 -0.05476 0.01070 0.07170 202 2PY -0.05269 0.04065 -0.11067 0.00844 0.06644 203 2PZ -0.03582 0.02626 -0.02207 -0.00638 0.08469 204 3S 0.29206 -0.26707 1.06471 0.85377 -2.21673 205 3PX 0.21676 -0.16632 0.34452 0.48075 -0.84771 206 3PY 0.08832 -0.05891 0.61681 -0.00494 -0.75825 207 3PZ 0.16247 -0.07607 0.19921 0.29860 -0.77409 208 4XX 0.00273 -0.02549 0.05781 0.18453 0.00738 209 4YY 0.05015 0.03388 -0.07119 -0.13578 0.08024 210 4ZZ -0.12416 -0.00893 0.03016 -0.08513 -0.07920 211 4XY -0.07199 -0.03670 0.11119 -0.02907 -0.01749 212 4XZ 0.18058 -0.00692 0.01923 0.21256 -0.07597 213 4YZ -0.07830 -0.00222 0.01053 -0.03501 -0.02283 214 23 H 1S 0.02655 0.02419 -0.03941 -0.04607 -0.01710 215 2S 0.08668 -0.04845 0.15758 0.12620 -0.32546 156 157 158 159 160 V V V V V Eigenvalues -- 1.89791 1.90943 1.93126 1.95700 1.98326 1 1 C 1S -0.01702 -0.00675 0.02111 0.00077 -0.00869 2 2S 0.06284 -0.11594 0.01110 -0.18239 0.21524 3 2PX 0.03338 -0.01125 -0.05504 0.00325 -0.12678 4 2PY 0.01605 0.01558 -0.01076 -0.01962 0.13995 5 2PZ 0.08165 -0.00965 -0.01598 0.01375 -0.03468 6 3S -0.44680 0.86668 -1.29637 0.07571 -0.31978 7 3PX -0.78801 0.24768 0.12250 -0.59413 0.65727 8 3PY 1.70830 -0.23039 1.47784 1.50014 0.85006 9 3PZ -0.50395 0.13922 0.12315 -0.16020 0.30648 10 4XX -0.03057 0.02258 0.10980 0.16161 -0.00885 11 4YY -0.00708 -0.02293 -0.21049 -0.21018 -0.10510 12 4ZZ 0.05066 0.06840 0.16194 0.15350 0.13912 13 4XY 0.07245 -0.00343 0.03711 0.03121 0.07029 14 4XZ -0.10883 -0.04355 0.01445 -0.01756 -0.07263 15 4YZ -0.00305 -0.02094 -0.04737 -0.01806 -0.03610 16 2 C 1S 0.02429 0.00937 0.00696 0.03488 -0.01836 17 2S 0.47152 0.19009 -0.15522 0.44586 -0.11473 18 2PX 0.07558 0.01012 0.02067 -0.05472 0.00717 19 2PY -0.00422 0.08140 0.07663 0.00959 -0.10523 20 2PZ 0.09726 -0.01021 -0.02586 0.03818 -0.01550 21 3S -1.49420 -0.22860 0.29833 -1.57725 0.65065 22 3PX -0.48938 -0.07415 -0.18728 -0.15355 -0.30786 23 3PY 0.15673 0.00024 -0.46384 0.25971 -0.30443 24 3PZ -0.44577 0.05916 0.00328 -0.28404 -0.20921 25 4XX -0.14000 0.15509 0.00566 -0.08265 -0.27921 26 4YY 0.06850 -0.22614 0.00649 0.04387 0.18666 27 4ZZ 0.04509 0.13649 0.05037 0.01864 0.03907 28 4XY -0.02797 0.09139 -0.10242 -0.09504 0.15756 29 4XZ -0.23043 -0.13417 -0.21280 -0.21069 0.05769 30 4YZ -0.04340 -0.02426 -0.11344 -0.07222 0.26294 31 3 C 1S 0.02434 0.00937 0.00694 0.03488 -0.01832 32 2S 0.47139 0.19003 -0.15545 0.44582 -0.11406 33 2PX 0.07552 0.01009 0.02069 -0.05472 0.00713 34 2PY 0.00391 -0.08144 -0.07666 -0.00957 0.10510 35 2PZ 0.09709 -0.01023 -0.02588 0.03818 -0.01546 36 3S -1.49308 -0.22835 0.29958 -1.57663 0.64649 37 3PX -0.48945 -0.07414 -0.18707 -0.15307 -0.30921 38 3PY -0.15925 -0.00062 0.46366 -0.25998 0.30555 39 3PZ -0.44523 0.05922 0.00356 -0.28393 -0.20988 40 4XX -0.13981 0.15513 0.00570 -0.08259 -0.27949 41 4YY 0.06851 -0.22612 0.00648 0.04385 0.18674 42 4ZZ 0.04494 0.13645 0.05036 0.01862 0.03920 43 4XY 0.02825 -0.09140 0.10239 0.09501 -0.15717 44 4XZ -0.23019 -0.13415 -0.21280 -0.21061 0.05732 45 4YZ 0.04341 0.02427 0.11348 0.07222 -0.26295 46 4 C 1S -0.01700 -0.00675 0.02112 0.00077 -0.00869 47 2S 0.06308 -0.11588 0.01123 -0.18230 0.21499 48 2PX 0.03352 -0.01122 -0.05504 0.00325 -0.12682 49 2PY -0.01630 -0.01562 0.01075 0.01963 -0.14013 50 2PZ 0.08174 -0.00963 -0.01599 0.01375 -0.03467 51 3S -0.44509 0.86680 -1.29699 0.07535 -0.31832 52 3PX -0.79005 0.24737 0.12257 -0.59419 0.65659 53 3PY -1.70218 0.23119 -1.47729 -1.49928 -0.85270 54 3PZ -0.50602 0.13892 0.12319 -0.16015 0.30615 55 4XX -0.03054 0.02258 0.10976 0.16158 -0.00865 56 4YY -0.00707 -0.02294 -0.21045 -0.21009 -0.10569 57 4ZZ 0.05047 0.06838 0.16192 0.15341 0.13963 58 4XY -0.07202 0.00349 -0.03715 -0.03124 -0.07038 59 4XZ -0.10842 -0.04350 0.01446 -0.01754 -0.07266 60 4YZ 0.00334 0.02099 0.04737 0.01804 0.03624 61 5 C 1S -0.00878 0.01324 0.00638 0.01460 0.01387 62 2S 0.04110 0.18668 -0.07413 0.06413 0.21494 63 2PX 0.11719 -0.02471 -0.03065 0.02414 -0.01555 64 2PY -0.08791 0.02022 -0.01367 -0.06211 -0.01326 65 2PZ 0.08008 -0.01234 -0.01645 -0.00261 -0.00150 66 3S 0.68168 -0.76002 -0.05476 -0.08724 -0.83740 67 3PX 0.32000 0.01276 0.14276 0.22346 0.26121 68 3PY 0.94948 -0.44041 0.25602 0.39174 -0.16421 69 3PZ 0.23961 0.01603 0.09541 0.14383 0.23936 70 4XX 0.15475 -0.00663 -0.11205 -0.02788 -0.00403 71 4YY -0.05468 -0.06912 0.12929 0.00182 -0.00454 72 4ZZ -0.07000 0.08960 -0.03118 0.05961 -0.00353 73 4XY 0.31405 -0.03142 -0.17970 -0.03774 0.03547 74 4XZ 0.24429 -0.17490 -0.13384 -0.13471 -0.21961 75 4YZ 0.21688 -0.01576 -0.13123 -0.06128 0.05104 76 6 C 1S -0.00873 0.01325 0.00638 0.01461 0.01385 77 2S 0.04124 0.18668 -0.07407 0.06424 0.21458 78 2PX 0.11729 -0.02469 -0.03065 0.02414 -0.01557 79 2PY 0.08774 -0.02023 0.01368 0.06211 0.01311 80 2PZ 0.08017 -0.01232 -0.01645 -0.00263 -0.00149 81 3S 0.67539 -0.76085 -0.05543 -0.08819 -0.83425 82 3PX 0.32265 0.01316 0.14298 0.22375 0.26054 83 3PY -0.95201 0.44017 -0.25635 -0.39223 0.16582 84 3PZ 0.24148 0.01630 0.09558 0.14409 0.23889 85 4XX 0.15476 -0.00662 -0.11206 -0.02787 -0.00391 86 4YY -0.05477 -0.06915 0.12926 0.00181 -0.00458 87 4ZZ -0.06995 0.08961 -0.03116 0.05960 -0.00358 88 4XY -0.31409 0.03142 0.17974 0.03777 -0.03564 89 4XZ 0.24448 -0.17486 -0.13383 -0.13474 -0.21937 90 4YZ -0.21693 0.01576 0.13124 0.06128 -0.05104 91 7 H 1S 0.14624 0.03237 0.06217 0.24167 -0.36843 92 2S -0.06257 0.08110 -0.10547 0.12314 -0.15569 93 8 H 1S 0.14656 0.03242 0.06216 0.24170 -0.36822 94 2S -0.06231 0.08113 -0.10549 0.12322 -0.15590 95 9 H 1S -0.61564 0.20849 0.15939 0.02708 0.07719 96 2S -0.21346 0.14096 -0.14123 -0.11764 -0.02206 97 10 H 1S -0.61615 0.20843 0.15937 0.02706 0.07703 98 2S -0.21441 0.14085 -0.14132 -0.11776 -0.02176 99 11 O 1S -0.02973 0.01250 -0.03347 -0.02280 -0.01666 100 2S -0.56536 0.10283 -0.45315 -0.40092 -0.23910 101 2PX 0.03695 0.00247 -0.00383 -0.01006 0.00922 102 2PY 0.05036 -0.01323 -0.10436 -0.09226 -0.05952 103 2PZ 0.00506 -0.00250 0.00879 0.02471 -0.02133 104 3S 2.13446 -0.54237 2.10063 1.69633 1.08384 105 3PX -0.02993 -0.01453 -0.09144 0.02128 -0.15302 106 3PY -0.58098 0.15170 -0.53736 -0.41612 -0.27159 107 3PZ 0.10589 -0.02158 0.03593 0.03244 0.03012 108 4XX -0.06835 0.22583 -0.14714 0.05486 0.02452 109 4YY -0.17342 0.00132 -0.17054 -0.17719 -0.08447 110 4ZZ -0.07104 -0.11657 0.08553 -0.03186 -0.05191 111 4XY -0.03458 0.06222 -0.00037 -0.03577 -0.00352 112 4XZ 0.02903 0.48622 -0.25468 0.13428 0.10416 113 4YZ -0.00457 -0.02171 0.04295 0.01968 -0.09513 114 12 O 1S -0.02983 0.01249 -0.03347 -0.02281 -0.01663 115 2S -0.56728 0.10258 -0.45321 -0.40102 -0.23903 116 2PX 0.03717 0.00251 -0.00383 -0.01006 0.00928 117 2PY -0.05056 0.01320 0.10438 0.09232 0.05909 118 2PZ 0.00524 -0.00248 0.00879 0.02471 -0.02133 119 3S 2.14174 -0.54143 2.10094 1.69695 1.08220 120 3PX -0.03069 -0.01468 -0.09137 0.02132 -0.15303 121 3PY 0.58293 -0.15145 0.53741 0.41624 0.27142 122 3PZ 0.10550 -0.02163 0.03594 0.03247 0.03000 123 4XX -0.06875 0.22578 -0.14711 0.05487 0.02438 124 4YY -0.17407 0.00124 -0.17057 -0.17724 -0.08438 125 4ZZ -0.07105 -0.11657 0.08549 -0.03188 -0.05187 126 4XY 0.03433 -0.06228 0.00038 0.03577 0.00347 127 4XZ 0.02883 0.48621 -0.25466 0.13427 0.10414 128 4YZ 0.00427 0.02163 -0.04294 -0.01967 0.09504 129 13 C 1S 0.01260 0.01508 0.02916 -0.00854 -0.03571 130 2S 0.02031 -0.04507 0.05796 0.26284 -0.34143 131 2PX -0.01860 0.03311 0.10197 0.01361 0.02904 132 2PY -0.00027 -0.00006 0.00000 -0.00002 0.00005 133 2PZ 0.07867 0.02984 0.05806 -0.05689 0.03967 134 3S -0.61975 -0.12794 -0.50785 -0.61493 1.64988 135 3PX 0.06139 0.15552 -0.29467 0.06081 -0.70294 136 3PY 0.00020 0.00004 0.00007 -0.00002 0.00000 137 3PZ -0.02941 -0.11499 -0.27642 0.39953 -0.75136 138 4XX -0.04784 -0.11753 -0.26643 0.17553 0.00544 139 4YY 0.12143 0.21955 0.11022 -0.23351 -0.34004 140 4ZZ -0.08845 -0.12297 0.13049 0.02658 0.34864 141 4XY -0.00024 -0.00003 -0.00003 -0.00004 0.00008 142 4XZ -0.03321 0.10127 0.27258 0.00133 0.05836 143 4YZ -0.00022 -0.00006 -0.00005 0.00002 0.00002 144 14 H 1S 0.05627 0.02986 0.12051 -0.10295 -0.11860 145 2S 0.10514 -0.01514 0.22637 0.04503 0.34865 146 15 H 1S 0.08248 0.22050 0.26668 -0.06049 -0.24522 147 2S 0.11165 -0.00023 -0.04853 -0.03137 -0.02464 148 16 C 1S -0.01530 0.00030 0.00417 -0.01646 0.01430 149 2S -0.16922 0.07866 0.07430 -0.44089 0.35295 150 2PX -0.10264 -0.01052 -0.10047 0.15529 -0.12813 151 2PY -0.00706 0.01622 -0.00252 0.04034 -0.08592 152 2PZ -0.03936 -0.07783 -0.11055 0.19700 -0.06208 153 3S 0.59547 -0.11471 -0.33264 0.98602 -1.18394 154 3PX 0.17755 -0.09072 0.30422 -0.06357 0.34712 155 3PY -0.15399 -0.05421 0.20562 -0.20850 0.81953 156 3PZ -0.04808 0.09769 0.40416 -0.33468 0.12573 157 4XX 0.03807 -0.08521 -0.12038 0.13347 0.02094 158 4YY 0.01027 0.05101 0.11807 -0.11831 0.04109 159 4ZZ -0.02314 0.03278 0.01313 -0.03770 -0.05330 160 4XY -0.05368 -0.03293 -0.04737 0.07124 -0.02384 161 4XZ 0.00284 0.06243 0.06250 0.04835 -0.19932 162 4YZ -0.06857 -0.11282 -0.15293 0.12303 0.01387 163 17 H 1S -0.02712 0.02054 -0.09193 -0.05279 -0.10290 164 2S 0.03403 0.04519 -0.01236 0.03148 -0.14570 165 18 C 1S 0.00558 -0.00390 -0.00503 0.00452 0.00861 166 2S 0.00264 -0.06437 -0.04490 -0.05788 0.29003 167 2PX -0.04050 -0.03122 0.02272 -0.03123 0.15702 168 2PY 0.02509 0.05970 0.10955 -0.08729 0.04209 169 2PZ -0.04820 -0.03126 0.00636 0.01202 0.08820 170 3S -0.18109 0.03614 0.36148 -0.40248 0.21180 171 3PX -0.12743 0.01021 0.11049 0.05923 -0.00239 172 3PY -0.03418 -0.07663 -0.09963 -0.06864 -0.03913 173 3PZ -0.01734 0.00778 0.08262 0.07140 0.02204 174 4XX -0.09268 -0.08668 -0.10194 0.16952 0.03584 175 4YY 0.05649 0.07938 0.15461 -0.16946 0.06244 176 4ZZ 0.04726 -0.00779 -0.08167 0.02764 -0.10294 177 4XY -0.09784 -0.10412 -0.10692 0.27201 -0.05314 178 4XZ -0.00318 0.03810 -0.02257 0.03506 -0.20526 179 4YZ -0.08992 -0.06044 -0.02746 0.21673 -0.01630 180 19 H 1S -0.08504 -0.08727 -0.04734 0.27541 0.04645 181 2S 0.03084 0.04930 0.06519 0.01434 -0.01630 182 20 C 1S -0.01529 0.00030 0.00415 -0.01645 0.01430 183 2S -0.16825 0.07882 0.07413 -0.44072 0.35278 184 2PX -0.10248 -0.01049 -0.10046 0.15530 -0.12814 185 2PY 0.00745 -0.01614 0.00255 -0.04033 0.08588 186 2PZ -0.03924 -0.07780 -0.11052 0.19700 -0.06212 187 3S 0.59201 -0.11525 -0.33194 0.98542 -1.18341 188 3PX 0.17853 -0.09055 0.30409 -0.06349 0.34689 189 3PY 0.15140 0.05372 -0.20540 0.20817 -0.81908 190 3PZ -0.04732 0.09779 0.40400 -0.33449 0.12571 191 4XX 0.03811 -0.08520 -0.12033 0.13344 0.02100 192 4YY 0.01000 0.05097 0.11799 -0.11827 0.04104 193 4ZZ -0.02301 0.03280 0.01316 -0.03772 -0.05329 194 4XY 0.05324 0.03286 0.04736 -0.07129 0.02393 195 4XZ 0.00292 0.06245 0.06254 0.04835 -0.19929 196 4YZ 0.06834 0.11277 0.15290 -0.12303 -0.01383 197 21 H 1S -0.02744 0.02047 -0.09189 -0.05284 -0.10274 198 2S 0.03353 0.04507 -0.01237 0.03142 -0.14568 199 22 C 1S 0.00556 -0.00390 -0.00502 0.00452 0.00861 200 2S 0.00179 -0.06453 -0.04492 -0.05790 0.29016 201 2PX -0.04068 -0.03126 0.02266 -0.03121 0.15704 202 2PY -0.02525 -0.05973 -0.10955 0.08727 -0.04200 203 2PZ -0.04841 -0.03129 0.00633 0.01201 0.08823 204 3S -0.17586 0.03707 0.36104 -0.40202 0.21099 205 3PX -0.12541 0.01056 0.11034 0.05949 -0.00272 206 3PY 0.03596 0.07698 0.09960 0.06878 0.03865 207 3PZ -0.01548 0.00810 0.08251 0.07158 0.02162 208 4XX -0.09269 -0.08667 -0.10192 0.16950 0.03583 209 4YY 0.05629 0.07933 0.15458 -0.16945 0.06250 210 4ZZ 0.04744 -0.00776 -0.08168 0.02765 -0.10302 211 4XY 0.09789 0.10415 0.10691 -0.27201 0.05309 212 4XZ -0.00297 0.03813 -0.02255 0.03506 -0.20525 213 4YZ 0.08997 0.06045 0.02745 -0.21673 0.01623 214 23 H 1S -0.08500 -0.08727 -0.04734 0.27541 0.04643 215 2S 0.03162 0.04944 0.06517 0.01444 -0.01653 161 162 163 164 165 V V V V V Eigenvalues -- 1.98965 2.03347 2.05074 2.06066 2.07008 1 1 C 1S 0.00138 0.01893 -0.00335 0.01230 0.00252 2 2S -0.22634 0.32303 0.04944 -0.13257 0.07092 3 2PX -0.01159 -0.05726 0.06088 -0.01126 -0.05391 4 2PY 0.14483 0.07837 0.05591 -0.21874 -0.00998 5 2PZ 0.01910 -0.03178 0.07146 0.02096 0.08985 6 3S 1.40709 -1.83852 0.11983 -0.54555 -0.17512 7 3PX -0.60611 0.56630 0.48198 -0.15357 -0.23268 8 3PY 1.64294 -0.18949 -0.21237 0.67819 0.22991 9 3PZ -0.14817 -0.15646 0.42212 0.01617 0.41574 10 4XX 0.21925 -0.03773 -0.13968 -0.15865 -0.09960 11 4YY -0.46182 -0.15183 -0.01743 0.13234 0.00610 12 4ZZ 0.32722 0.16386 0.14143 0.02350 0.11501 13 4XY 0.03259 0.07600 -0.00524 -0.03019 -0.03991 14 4XZ -0.01824 -0.00591 0.07429 -0.07951 -0.08080 15 4YZ -0.07570 -0.04467 0.02874 0.00854 0.02095 16 2 C 1S 0.04394 -0.03515 -0.00676 -0.01486 0.01322 17 2S 0.63846 -0.36651 0.26774 0.13979 0.21099 18 2PX -0.04428 0.02068 0.05816 0.01175 -0.02282 19 2PY 0.09051 0.04984 0.09354 0.16192 -0.08489 20 2PZ 0.05340 -0.02458 0.11536 0.08835 0.07703 21 3S -3.60518 2.19673 0.37149 0.20872 -0.74807 22 3PX -0.78528 0.09729 -0.04787 -0.08788 0.31565 23 3PY -0.84083 0.29961 -0.33363 -0.46196 -0.22129 24 3PZ -0.81347 0.89357 -0.12318 -0.11473 -0.33978 25 4XX -0.15708 -0.16631 0.13289 0.25114 0.25959 26 4YY 0.02760 0.03273 -0.22810 -0.26296 -0.06099 27 4ZZ 0.06940 0.15466 0.08179 0.01448 -0.21283 28 4XY -0.23192 -0.07254 -0.03247 -0.14358 0.03572 29 4XZ -0.18053 -0.22995 -0.05474 0.00256 -0.05561 30 4YZ 0.00001 -0.04056 -0.04290 -0.09417 0.14273 31 3 C 1S -0.04397 0.03513 -0.00674 -0.01483 -0.01323 32 2S -0.63865 0.36607 0.26802 0.14012 -0.21075 33 2PX 0.04429 -0.02067 0.05811 0.01171 0.02282 34 2PY 0.09064 0.05002 -0.09351 -0.16188 -0.08502 35 2PZ -0.05342 0.02447 0.11540 0.08838 -0.07695 36 3S 3.60625 -2.19578 0.36990 0.20685 0.74813 37 3PX 0.78490 -0.09733 -0.04780 -0.08786 -0.31580 38 3PY -0.84056 0.29970 0.33401 0.46233 -0.22089 39 3PZ 0.81328 -0.89338 -0.12371 -0.11541 0.33959 40 4XX 0.15681 0.16600 0.13303 0.25135 -0.25950 41 4YY -0.02736 -0.03241 -0.22813 -0.26302 0.06080 42 4ZZ -0.06944 -0.15469 0.08167 0.01431 0.21292 43 4XY -0.23214 -0.07281 0.03243 0.14349 0.03576 44 4XZ 0.18065 0.23000 -0.05464 0.00267 0.05562 45 4YZ -0.00036 -0.04072 0.04284 0.09413 0.14275 46 4 C 1S -0.00139 -0.01894 -0.00336 0.01229 -0.00253 47 2S 0.22662 -0.32275 0.04932 -0.13277 -0.07098 48 2PX 0.01145 0.05716 0.06088 -0.01123 0.05393 49 2PY 0.14466 0.07817 -0.05588 0.21876 -0.00994 50 2PZ -0.01913 0.03172 0.07150 0.02101 -0.08983 51 3S -1.40723 1.83826 0.12041 -0.54436 0.17517 52 3PX 0.60710 -0.56566 0.48160 -0.15403 0.23283 53 3PY 1.64251 -0.18937 0.21196 -0.67851 0.22960 54 3PZ 0.14868 0.15659 0.42231 0.01638 -0.41559 55 4XX -0.21931 0.03781 -0.13968 -0.15858 0.09947 56 4YY 0.46176 0.15173 -0.01742 0.13234 -0.00606 57 4ZZ -0.32710 -0.16386 0.14143 0.02345 -0.11494 58 4XY 0.03260 0.07594 0.00531 0.03026 -0.03988 59 4XZ 0.01815 0.00588 0.07429 -0.07955 0.08082 60 4YZ -0.07571 -0.04463 -0.02876 -0.00855 0.02094 61 5 C 1S -0.01706 0.00398 -0.01178 0.00756 -0.00040 62 2S -0.25915 0.11576 -0.33231 0.30578 -0.07146 63 2PX -0.01897 -0.02841 0.12098 -0.07918 0.04230 64 2PY 0.13761 -0.00913 0.14719 -0.18986 -0.03036 65 2PZ -0.01209 0.01168 0.05750 -0.04830 0.01835 66 3S 2.12723 -0.72108 -0.20425 0.02591 0.28566 67 3PX -0.47285 0.55571 -0.05878 0.15151 -0.34999 68 3PY -1.05329 0.22905 -0.52050 0.57283 -0.10228 69 3PZ -0.21366 0.14947 -0.06628 0.02081 0.20985 70 4XX 0.17044 -0.14008 -0.27545 0.16620 0.40640 71 4YY -0.04279 0.01042 0.30857 -0.36544 0.01365 72 4ZZ -0.10133 0.10863 -0.11391 0.29961 -0.41413 73 4XY 0.14680 0.02520 0.16818 -0.08400 0.05365 74 4XZ 0.19015 0.10087 0.07851 0.12147 -0.08311 75 4YZ 0.03067 0.00062 0.03114 -0.12071 -0.12147 76 6 C 1S 0.01708 -0.00397 -0.01178 0.00755 0.00040 77 2S 0.25943 -0.11569 -0.33237 0.30564 0.07144 78 2PX 0.01895 0.02838 0.12099 -0.07914 -0.04229 79 2PY 0.13762 -0.00920 -0.14722 0.18983 -0.03036 80 2PZ 0.01209 -0.01167 0.05748 -0.04829 -0.01835 81 3S -2.12827 0.72059 -0.20384 0.02669 -0.28580 82 3PX 0.47304 -0.55563 -0.05903 0.15100 0.35003 83 3PY -1.05297 0.22945 0.52071 -0.57259 -0.10227 84 3PZ 0.21380 -0.14931 -0.06620 0.02073 -0.20984 85 4XX -0.17048 0.14008 -0.27525 0.16642 -0.40645 86 4YY 0.04272 -0.01031 0.30857 -0.36549 -0.01362 87 4ZZ 0.10142 -0.10879 -0.11410 0.29945 0.41414 88 4XY 0.14675 0.02518 -0.16817 0.08394 0.05365 89 4XZ -0.19036 -0.10108 0.07846 0.12145 0.08317 90 4YZ 0.03061 0.00053 -0.03110 0.12067 -0.12146 91 7 H 1S 0.16628 0.05804 -0.01797 0.01042 0.05344 92 2S -0.17072 0.09160 -0.15892 -0.19295 -0.00959 93 8 H 1S -0.16678 -0.05832 -0.01795 0.01044 -0.05349 94 2S 0.17056 -0.09156 -0.15898 -0.19304 0.00943 95 9 H 1S -0.17082 -0.07768 -0.02519 -0.06262 -0.00008 96 2S 0.18277 -0.13475 0.13548 -0.12193 0.04255 97 10 H 1S 0.17093 0.07776 -0.02519 -0.06263 0.00007 98 2S -0.18274 0.13477 0.13554 -0.12182 -0.04255 99 11 O 1S 0.01696 0.01031 0.00127 -0.00319 0.00368 100 2S -0.05785 0.08162 0.08613 -0.28010 0.12001 101 2PX 0.04608 -0.00976 0.04111 -0.01046 0.03636 102 2PY 0.33435 0.08240 -0.02045 0.12691 -0.03517 103 2PZ -0.02057 0.02257 0.05824 -0.01132 -0.07169 104 3S -0.80067 -0.53700 -0.26798 0.82692 -0.39199 105 3PX -0.08072 0.12937 -0.13222 0.03230 -0.09774 106 3PY 0.02715 0.17496 0.07477 -0.25110 0.14237 107 3PZ -0.03736 -0.09241 -0.16855 0.02079 0.19790 108 4XX -0.13254 0.03385 0.14023 -0.01158 -0.05263 109 4YY 0.02808 0.03797 0.03118 -0.07390 -0.01258 110 4ZZ 0.02855 -0.04331 -0.14374 -0.02578 0.11592 111 4XY 0.02124 -0.02012 0.24117 -0.12650 0.13714 112 4XZ -0.04014 0.02958 -0.03559 -0.07679 -0.10287 113 4YZ -0.00291 0.14285 0.24182 0.02451 -0.28558 114 12 O 1S -0.01697 -0.01031 0.00127 -0.00319 -0.00368 115 2S 0.05774 -0.08157 0.08618 -0.28016 -0.12009 116 2PX -0.04605 0.00977 0.04113 -0.01046 -0.03635 117 2PY 0.33439 0.08248 0.02047 -0.12692 -0.03520 118 2PZ 0.02056 -0.02261 0.05821 -0.01135 0.07170 119 3S 0.80119 0.53705 -0.26814 0.82709 0.39223 120 3PX 0.08058 -0.12946 -0.13232 0.03223 0.09771 121 3PY 0.02728 0.17497 -0.07479 0.25119 0.14242 122 3PZ 0.03732 0.09248 -0.16845 0.02090 -0.19793 123 4XX 0.13258 -0.03391 0.14015 -0.01159 0.05273 124 4YY -0.02810 -0.03795 0.03121 -0.07395 0.01253 125 4ZZ -0.02862 0.04336 -0.14368 -0.02574 -0.11600 126 4XY 0.02126 -0.02012 -0.24124 0.12646 0.13706 127 4XZ 0.04027 -0.02952 -0.03562 -0.07685 0.10280 128 4YZ -0.00286 0.14300 -0.24165 -0.02433 -0.28567 129 13 C 1S -0.00003 0.00003 -0.05870 -0.03871 -0.00001 130 2S -0.00032 0.00016 -0.55186 -0.42031 -0.00018 131 2PX 0.00002 -0.00001 -0.00502 0.02741 0.00000 132 2PY 0.05490 -0.26080 -0.00005 -0.00007 -0.02374 133 2PZ 0.00003 0.00003 -0.00864 0.05097 0.00003 134 3S 0.00147 -0.00086 2.41228 1.90730 0.00052 135 3PX -0.00048 0.00031 -0.57822 -0.43101 0.00000 136 3PY 0.15676 -0.18359 -0.00005 -0.00006 0.09619 137 3PZ -0.00055 0.00005 -0.71111 -0.76670 -0.00020 138 4XX 0.00001 -0.00003 -0.12731 0.08721 0.00000 139 4YY -0.00021 -0.00001 -0.12814 -0.25375 -0.00006 140 4ZZ 0.00022 0.00006 0.24633 0.18633 0.00007 141 4XY -0.21043 0.18778 0.00005 0.00007 0.04672 142 4XZ 0.00001 0.00004 0.03883 0.02496 0.00000 143 4YZ -0.08252 0.10872 0.00002 0.00003 0.01665 144 14 H 1S -0.00010 0.00001 0.00303 -0.22568 -0.00005 145 2S 0.00020 0.00000 -0.06777 0.27526 -0.00003 146 15 H 1S -0.00021 0.00015 -0.25829 -0.20222 -0.00005 147 2S -0.00003 0.00009 -0.09086 -0.00996 0.00001 148 16 C 1S 0.03569 -0.06186 0.01638 0.01277 0.01192 149 2S 0.24862 -0.67221 0.24089 0.41808 0.15663 150 2PX -0.03358 0.04985 -0.03185 -0.02426 0.02933 151 2PY 0.02113 0.03337 0.01718 -0.05899 -0.04975 152 2PZ -0.04444 0.04810 -0.05657 -0.04654 0.02011 153 3S -1.05549 2.76263 -1.15929 -1.37645 -0.70378 154 3PX 0.20153 -0.73211 0.08936 0.03252 -0.06039 155 3PY 0.60302 -2.02425 0.64926 0.70599 0.05919 156 3PZ 0.33237 -0.81707 -0.11354 0.05076 0.08931 157 4XX -0.03687 0.16663 -0.04361 -0.01506 0.07226 158 4YY 0.14904 -0.40985 0.03796 0.05152 -0.21072 159 4ZZ -0.07448 0.19338 -0.01228 -0.06956 0.10675 160 4XY -0.07432 0.03897 -0.07017 -0.05851 0.03870 161 4XZ -0.05831 0.16787 -0.06931 -0.08631 0.12298 162 4YZ 0.00999 -0.09402 0.13292 0.04612 -0.08106 163 17 H 1S -0.08863 0.48633 -0.05868 -0.04810 0.20550 164 2S -0.18185 0.47324 -0.11141 -0.08847 -0.00341 165 18 C 1S -0.00779 0.01435 0.00830 0.00038 0.00223 166 2S 0.06955 0.08716 0.25295 0.09264 -0.07135 167 2PX 0.09297 -0.15965 0.09488 0.08710 -0.06106 168 2PY -0.00941 -0.12851 -0.06645 0.03480 -0.06192 169 2PZ 0.05431 -0.07822 0.09149 0.08110 -0.05148 170 3S 0.73886 -2.94057 0.10098 0.29289 0.24981 171 3PX 0.24949 -1.07708 -0.00025 0.14737 0.25246 172 3PY -0.02898 0.86247 0.08265 -0.08629 0.01333 173 3PZ 0.09980 -0.78837 -0.03292 0.00625 0.27499 174 4XX 0.01656 -0.07419 0.10376 0.11451 -0.01465 175 4YY 0.03838 0.01665 -0.14685 0.01135 -0.00651 176 4ZZ -0.03619 -0.02386 0.07523 -0.12752 0.00795 177 4XY -0.07698 0.25698 -0.02049 -0.01881 0.12990 178 4XZ -0.01883 0.06492 -0.13964 -0.18112 0.03253 179 4YZ 0.03550 0.03134 0.04518 0.01231 0.03522 180 19 H 1S -0.03043 0.04001 0.05131 0.07211 0.09067 181 2S 0.01509 -0.37746 -0.06488 -0.00571 0.06705 182 20 C 1S -0.03567 0.06185 0.01641 0.01281 -0.01191 183 2S -0.24801 0.67213 0.24126 0.41853 -0.15654 184 2PX 0.03343 -0.04986 -0.03184 -0.02427 -0.02934 185 2PY 0.02125 0.03340 -0.01716 0.05903 -0.04976 186 2PZ 0.04434 -0.04812 -0.05657 -0.04656 -0.02013 187 3S 1.05354 -2.76211 -1.16082 -1.37837 0.70333 188 3PX -0.20110 0.73180 0.08954 0.03289 0.06029 189 3PY 0.60185 -2.02412 -0.65013 -0.70727 0.05904 190 3PZ -0.33232 0.81767 -0.11312 0.05134 -0.08931 191 4XX 0.03688 -0.16670 -0.04362 -0.01510 -0.07227 192 4YY -0.14897 0.40988 0.03801 0.05168 0.21073 193 4ZZ 0.07441 -0.19332 -0.01232 -0.06967 -0.10674 194 4XY -0.07428 0.03887 0.07020 0.05855 0.03876 195 4XZ 0.05804 -0.16788 -0.06930 -0.08636 -0.12305 196 4YZ 0.00995 -0.09383 -0.13293 -0.04615 -0.08108 197 21 H 1S 0.08855 -0.48638 -0.05879 -0.04833 -0.20550 198 2S 0.18164 -0.47327 -0.11158 -0.08878 0.00343 199 22 C 1S 0.00780 -0.01435 0.00829 0.00037 -0.00222 200 2S -0.06916 -0.08718 0.25289 0.09258 0.07142 201 2PX -0.09275 0.15965 0.09493 0.08718 0.06111 202 2PY -0.00946 -0.12859 0.06643 -0.03484 -0.06193 203 2PZ -0.05418 0.07818 0.09148 0.08112 0.05153 204 3S -0.73856 2.94058 0.10233 0.29478 -0.24987 205 3PX -0.24950 1.07722 0.00033 0.14815 -0.25247 206 3PY -0.02891 0.86249 -0.08229 0.08681 0.01337 207 3PZ -0.09977 0.78830 -0.03247 0.00682 -0.27505 208 4XX -0.01653 0.07420 0.10380 0.11456 0.01474 209 4YY -0.03829 -0.01655 -0.14686 0.01135 0.00650 210 4ZZ 0.03605 0.02371 0.07522 -0.12752 -0.00801 211 4XY -0.07690 0.25695 0.02051 0.01892 0.12987 212 4XZ 0.01856 -0.06491 -0.13963 -0.18114 -0.03267 213 4YZ 0.03552 0.03140 -0.04520 -0.01235 0.03518 214 23 H 1S 0.03049 -0.04002 0.05134 0.07213 -0.09058 215 2S -0.01513 0.37753 -0.06469 -0.00545 -0.06708 166 167 168 169 170 V V V V V Eigenvalues -- 2.07439 2.09047 2.11480 2.13014 2.17999 1 1 C 1S 0.00587 0.01299 -0.00330 0.00304 -0.00592 2 2S -0.20673 0.34247 -0.05964 0.34536 -0.05731 3 2PX -0.02300 -0.01209 0.00029 0.01540 0.05080 4 2PY -0.11335 0.12722 -0.09799 0.15473 -0.06939 5 2PZ -0.05569 0.00114 -0.03720 -0.00147 0.04254 6 3S -0.10129 -0.52674 -0.41168 0.15227 0.12220 7 3PX -0.06654 0.28486 0.61440 0.13950 0.09261 8 3PY 1.22878 -0.90015 1.16934 -1.50253 0.69079 9 3PZ 0.16146 0.01105 0.51485 -0.09769 0.12301 10 4XX 0.04696 -0.09436 -0.01186 -0.10367 0.03180 11 4YY -0.01993 0.02112 0.05670 0.10302 0.06548 12 4ZZ 0.04338 0.08835 -0.04462 -0.03310 -0.11231 13 4XY -0.01849 0.01550 -0.01399 -0.01112 0.02032 14 4XZ -0.07740 -0.30024 -0.05167 -0.27907 -0.06687 15 4YZ 0.00806 -0.03323 0.00764 -0.02321 0.00198 16 2 C 1S 0.00395 -0.01163 0.00351 0.00557 0.00982 17 2S 0.11476 -0.01244 0.52857 0.10942 0.36815 18 2PX 0.01814 0.10578 0.00055 0.14700 0.03937 19 2PY 0.07045 -0.09240 0.22825 -0.14998 0.05961 20 2PZ -0.02531 0.03973 0.04841 0.05223 0.04218 21 3S -0.25411 1.02065 0.16390 0.53139 -0.39802 22 3PX -0.20498 0.08576 -0.01296 0.02491 -0.04689 23 3PY -0.32923 0.24992 -0.98925 0.37491 -0.34746 24 3PZ -0.33678 0.35323 -0.41456 -0.00903 -0.40639 25 4XX -0.07888 0.02899 -0.10091 0.00616 0.01205 26 4YY -0.02463 -0.07910 -0.24035 -0.12888 -0.03106 27 4ZZ 0.10744 0.05949 0.31866 0.11239 -0.02807 28 4XY -0.07835 0.12765 -0.05647 0.12530 -0.00767 29 4XZ 0.13025 -0.16155 0.21779 -0.02246 0.26855 30 4YZ 0.14113 -0.02010 0.12241 -0.00179 0.04047 31 3 C 1S 0.00396 0.01164 0.00352 -0.00557 0.00982 32 2S 0.11484 0.01264 0.52873 -0.10906 0.36815 33 2PX 0.01814 -0.10580 0.00072 -0.14701 0.03938 34 2PY -0.07044 -0.09248 -0.22806 -0.15015 -0.05960 35 2PZ -0.02532 -0.03973 0.04848 -0.05221 0.04218 36 3S -0.25487 -1.02066 0.16388 -0.53119 -0.39839 37 3PX -0.20517 -0.08574 -0.01352 -0.02486 -0.04755 38 3PY 0.32953 0.25032 0.98914 0.37569 0.34753 39 3PZ -0.33698 -0.35338 -0.41470 0.00871 -0.40646 40 4XX -0.07885 -0.02905 -0.10091 -0.00622 0.01183 41 4YY -0.02466 0.07900 -0.24053 0.12867 -0.03107 42 4ZZ 0.10744 -0.05932 0.31883 -0.11214 -0.02785 43 4XY 0.07836 0.12766 0.05634 0.12536 0.00781 44 4XZ 0.13030 0.16165 0.21775 0.02265 0.26854 45 4YZ -0.14119 -0.02016 -0.12250 -0.00190 -0.04061 46 4 C 1S 0.00586 -0.01299 -0.00330 -0.00304 -0.00593 47 2S -0.20683 -0.34249 -0.05931 -0.34543 -0.05734 48 2PX -0.02298 0.01209 0.00030 -0.01539 0.05078 49 2PY 0.11338 0.12726 0.09783 0.15482 0.06941 50 2PZ -0.05569 -0.00116 -0.03720 0.00143 0.04251 51 3S -0.10070 0.52652 -0.41095 -0.15261 0.12247 52 3PX -0.06673 -0.28472 0.61436 -0.13917 0.09227 53 3PY -1.22892 -0.90067 -1.16817 -1.50340 -0.69107 54 3PZ 0.16146 -0.01091 0.51471 0.09809 0.12274 55 4XX 0.04695 0.09433 -0.01209 0.10362 0.03158 56 4YY -0.01985 -0.02109 0.05688 -0.10296 0.06559 57 4ZZ 0.04332 -0.08835 -0.04458 0.03310 -0.11221 58 4XY 0.01850 0.01551 0.01403 -0.01112 -0.02028 59 4XZ -0.07740 0.30024 -0.05203 0.27903 -0.06683 60 4YZ -0.00805 -0.03325 -0.00759 -0.02324 -0.00198 61 5 C 1S 0.00656 -0.00067 0.00182 0.00059 0.00269 62 2S 0.10443 -0.13067 -0.06167 -0.11822 0.13121 63 2PX -0.02487 0.10058 0.03182 0.10698 -0.01110 64 2PY -0.07639 -0.14923 -0.00300 -0.13540 -0.07858 65 2PZ -0.02971 0.08852 0.01162 0.08588 0.01813 66 3S -0.26193 -0.37306 -0.56419 -0.78988 -0.26464 67 3PX 0.21697 0.06869 0.17058 0.19973 0.20658 68 3PY 0.28636 0.36322 -0.07816 0.61285 0.17337 69 3PZ 0.15440 -0.03289 0.18670 0.02032 0.15584 70 4XX 0.04335 -0.05958 0.00921 -0.11573 0.09149 71 4YY -0.06522 0.10191 0.07731 0.09955 -0.08241 72 4ZZ 0.04367 -0.02877 -0.09299 0.02931 -0.01963 73 4XY -0.10006 -0.06889 -0.04636 -0.09891 0.02777 74 4XZ -0.05100 0.11858 -0.05315 0.13816 -0.01661 75 4YZ -0.09352 -0.06550 -0.02562 -0.04417 0.05093 76 6 C 1S 0.00656 0.00067 0.00182 -0.00059 0.00269 77 2S 0.10439 0.13066 -0.06189 0.11819 0.13129 78 2PX -0.02486 -0.10059 0.03196 -0.10697 -0.01112 79 2PY 0.07640 -0.14922 0.00320 -0.13538 0.07867 80 2PZ -0.02971 -0.08853 0.01175 -0.08588 0.01816 81 3S -0.26168 0.37287 -0.56449 0.78944 -0.26478 82 3PX 0.21677 -0.06860 0.17046 -0.19956 0.20651 83 3PY -0.28633 0.36321 0.07769 0.61291 -0.17322 84 3PZ 0.15429 0.03298 0.18655 -0.02016 0.15592 85 4XX 0.04337 0.05958 0.00917 0.11572 0.09155 86 4YY -0.06524 -0.10187 0.07745 -0.09950 -0.08234 87 4ZZ 0.04368 0.02873 -0.09305 -0.02935 -0.01975 88 4XY 0.10008 -0.06886 0.04646 -0.09887 -0.02786 89 4XZ -0.05103 -0.11862 -0.05304 -0.13820 -0.01677 90 4YZ 0.09353 -0.06547 0.02580 -0.04411 -0.05069 91 7 H 1S -0.20720 0.00558 -0.36095 -0.03207 -0.18185 92 2S -0.11606 0.07600 -0.16758 -0.00204 -0.04815 93 8 H 1S -0.20724 -0.00573 -0.36107 0.03176 -0.18199 94 2S -0.11615 -0.07605 -0.16771 0.00191 -0.04822 95 9 H 1S 0.04925 -0.01608 0.04896 -0.03133 -0.07153 96 2S -0.13309 -0.04183 -0.04459 -0.09185 -0.08483 97 10 H 1S 0.04929 0.01612 0.04899 0.03137 -0.07141 98 2S -0.13304 0.04179 -0.04459 0.09182 -0.08482 99 11 O 1S -0.01670 -0.00829 -0.01227 -0.01903 -0.00339 100 2S -0.28647 -0.11233 -0.35195 -0.26472 -0.19459 101 2PX -0.02675 0.00603 0.04224 -0.01572 0.02857 102 2PY 0.00303 -0.01744 0.06083 -0.06359 0.05338 103 2PZ 0.00928 0.00036 -0.00168 0.01466 -0.01004 104 3S 1.24146 0.58535 1.28137 1.38552 0.62383 105 3PX 0.00464 0.00400 -0.20590 -0.00680 -0.08999 106 3PY -0.29898 -0.09580 -0.32807 -0.29367 -0.15574 107 3PZ -0.00076 0.01449 -0.03406 0.00127 0.00326 108 4XX -0.05553 -0.05921 0.00047 -0.09618 -0.00478 109 4YY -0.10955 -0.04605 -0.13904 -0.08432 -0.07396 110 4ZZ 0.02443 0.04699 -0.00715 0.06800 0.01365 111 4XY -0.00868 -0.00179 0.20815 -0.07111 0.09713 112 4XZ 0.00315 -0.26785 -0.08717 -0.25433 -0.00567 113 4YZ -0.02900 0.03609 0.05270 0.05338 0.05200 114 12 O 1S -0.01671 0.00828 -0.01229 0.01902 -0.00339 115 2S -0.28647 0.11217 -0.35217 0.26445 -0.19450 116 2PX -0.02675 -0.00602 0.04223 0.01574 0.02859 117 2PY -0.00299 -0.01747 -0.06073 -0.06364 -0.05331 118 2PZ 0.00929 -0.00037 -0.00165 -0.01467 -0.01001 119 3S 1.24156 -0.58475 1.28268 -1.38454 0.62364 120 3PX 0.00465 -0.00408 -0.20592 0.00661 -0.09005 121 3PY 0.29902 -0.09564 0.32837 -0.29342 0.15568 122 3PZ -0.00078 -0.01447 -0.03408 -0.00127 0.00315 123 4XX -0.05552 0.05922 0.00031 0.09620 -0.00480 124 4YY -0.10955 0.04599 -0.13910 0.08422 -0.07393 125 4ZZ 0.02443 -0.04701 -0.00702 -0.06803 0.01371 126 4XY 0.00867 -0.00186 -0.20813 -0.07124 -0.09722 127 4XZ 0.00316 0.26781 -0.08751 0.25425 -0.00564 128 4YZ 0.02901 0.03608 -0.05274 0.05334 -0.05211 129 13 C 1S -0.02171 0.00001 0.01676 0.00001 0.02213 130 2S 0.03411 0.00016 0.26520 0.00010 -0.42958 131 2PX -0.03420 -0.00002 -0.06898 -0.00001 0.03818 132 2PY -0.00004 -0.05988 -0.00006 0.14056 0.00001 133 2PZ -0.06167 0.00000 0.02812 0.00001 0.29879 134 3S -0.08632 -0.00058 -1.26426 -0.00042 -1.20649 135 3PX -1.09769 0.00027 0.81914 0.00024 0.67721 136 3PY 0.00001 -0.32734 0.00000 0.10464 -0.00002 137 3PZ 0.13564 0.00019 0.49081 0.00020 -0.34190 138 4XX -0.45937 0.00010 0.30394 0.00010 -0.23695 139 4YY 0.28603 -0.00003 -0.07854 0.00000 0.11991 140 4ZZ 0.09991 -0.00008 -0.22849 -0.00011 0.20188 141 4XY 0.00005 0.35882 0.00005 -0.40572 0.00001 142 4XZ -0.24022 -0.00002 -0.12299 -0.00005 0.20619 143 4YZ 0.00001 -0.22950 -0.00005 0.26677 -0.00003 144 14 H 1S 0.59065 -0.00004 -0.15408 -0.00006 -0.00087 145 2S 0.25523 -0.00007 -0.28798 -0.00008 -0.04437 146 15 H 1S -0.29786 0.00007 0.08114 0.00001 0.32372 147 2S -0.17640 0.00006 0.19456 0.00005 0.32472 148 16 C 1S 0.00118 -0.03710 -0.01409 0.02891 -0.01804 149 2S -0.17314 -0.56535 -0.24366 0.46884 -0.74362 150 2PX -0.11986 -0.06396 -0.00406 0.03451 -0.00962 151 2PY 0.10570 0.17287 -0.01690 -0.17302 0.19780 152 2PZ -0.05454 -0.01727 0.08434 0.02333 0.02451 153 3S 0.23168 2.19249 0.68985 -1.66335 1.67705 154 3PX 0.40702 -0.47427 0.07805 0.47689 -0.27733 155 3PY -0.24966 -1.14491 -0.52202 1.11058 -1.09814 156 3PZ -0.25229 -0.28174 0.01595 0.21675 -0.12845 157 4XX 0.05142 -0.11925 0.14811 0.13399 -0.25975 158 4YY -0.01880 0.18891 -0.08734 -0.13742 0.03286 159 4ZZ -0.02629 -0.04482 -0.00571 -0.01105 0.33181 160 4XY -0.25102 0.27993 -0.06221 -0.26823 0.19166 161 4XZ 0.10291 -0.06478 -0.01669 -0.05243 -0.02066 162 4YZ 0.23939 -0.01521 0.04768 0.07053 -0.19671 163 17 H 1S -0.01798 -0.13839 0.08960 0.02868 0.04822 164 2S 0.11331 0.34071 0.14172 -0.30151 0.30367 165 18 C 1S 0.01378 0.01471 -0.01363 -0.00997 0.02524 166 2S 0.27627 0.12536 -0.44260 -0.06606 0.22695 167 2PX -0.03307 -0.03201 -0.10357 0.06311 0.03827 168 2PY -0.17638 0.15109 0.18389 -0.08839 -0.09486 169 2PZ -0.02465 0.00649 -0.07538 0.01249 0.06928 170 3S -0.16320 -2.10409 0.12828 1.79022 -0.95541 171 3PX -0.29349 -0.87769 0.15993 0.72953 -0.52271 172 3PY 0.39334 0.59234 -0.28280 -0.62250 0.25404 173 3PZ -0.09980 -0.80907 0.16620 0.62863 -0.34369 174 4XX -0.02697 0.11160 -0.16940 -0.03617 -0.11194 175 4YY -0.26125 -0.08650 0.30291 0.05960 -0.05613 176 4ZZ 0.33258 -0.06368 -0.16909 0.02471 0.23184 177 4XY -0.14549 -0.09461 0.04992 -0.00801 0.17084 178 4XZ 0.07910 0.05513 0.11372 -0.11160 -0.13961 179 4YZ -0.07273 -0.19595 0.01523 0.20791 0.24248 180 19 H 1S -0.18848 -0.22405 0.02674 0.19972 0.19108 181 2S -0.11009 -0.24931 0.14093 0.22955 -0.24016 182 20 C 1S 0.00119 0.03709 -0.01408 -0.02892 -0.01805 183 2S -0.17293 0.56519 -0.24349 -0.46898 -0.74366 184 2PX -0.11989 0.06399 -0.00405 -0.03453 -0.00965 185 2PY -0.10567 0.17287 0.01699 -0.17299 -0.19776 186 2PZ -0.05455 0.01731 0.08436 -0.02326 0.02450 187 3S 0.23097 -2.19201 0.68921 1.66378 1.67749 188 3PX 0.40726 0.47421 0.07839 -0.47670 -0.27722 189 3PY 0.24902 -1.14464 0.52131 1.11100 1.09830 190 3PZ -0.25214 0.28184 0.01599 -0.21682 -0.12866 191 4XX 0.05142 0.11938 0.14813 -0.13392 -0.25980 192 4YY -0.01876 -0.18901 -0.08739 0.13740 0.03283 193 4ZZ -0.02632 0.04481 -0.00570 0.01104 0.33190 194 4XY 0.25104 0.27992 0.06223 -0.26814 -0.19162 195 4XZ 0.10281 0.06478 -0.01678 0.05244 -0.02068 196 4YZ -0.23943 -0.01520 -0.04771 0.07046 0.19672 197 21 H 1S -0.01813 0.13841 0.08950 -0.02858 0.04828 198 2S 0.11318 -0.34062 0.14153 0.30161 0.30366 199 22 C 1S 0.01378 -0.01472 -0.01364 0.00996 0.02525 200 2S 0.27628 -0.12564 -0.44269 0.06572 0.22698 201 2PX -0.03300 0.03195 -0.10355 -0.06319 0.03828 202 2PY 0.17636 0.15099 -0.18389 -0.08853 0.09487 203 2PZ -0.02463 -0.00655 -0.07536 -0.01253 0.06930 204 3S -0.16244 2.10424 0.12941 -1.79012 -0.95583 205 3PX -0.29328 0.87790 0.16036 -0.72949 -0.52300 206 3PY -0.39306 0.59245 0.28328 -0.62226 -0.25418 207 3PZ -0.09957 0.80914 0.16653 -0.62845 -0.34384 208 4XX -0.02694 -0.11170 -0.16940 0.03601 -0.11204 209 4YY -0.26126 0.08666 0.30291 -0.05934 -0.05612 210 4ZZ 0.33257 0.06360 -0.16907 -0.02484 0.23194 211 4XY 0.14553 -0.09461 -0.04982 -0.00805 -0.17089 212 4XZ 0.07907 -0.05503 0.11367 0.11170 -0.13966 213 4YZ 0.07276 -0.19593 -0.01530 0.20788 -0.24240 214 23 H 1S -0.18847 0.22404 0.02679 -0.19970 0.19107 215 2S -0.11000 0.24941 0.14109 -0.22944 -0.24028 171 172 173 174 175 V V V V V Eigenvalues -- 2.18851 2.22716 2.25615 2.25653 2.28319 1 1 C 1S -0.00193 -0.00909 -0.00952 0.00545 0.00603 2 2S -0.13638 -0.12219 -0.02690 0.04730 0.00721 3 2PX 0.00260 0.03090 0.01487 0.06453 0.02649 4 2PY -0.01727 -0.02126 -0.01319 0.01205 -0.00518 5 2PZ 0.03934 -0.05152 0.00796 0.07394 -0.00803 6 3S 1.02277 1.18861 0.11069 -0.15588 -0.63355 7 3PX 0.28386 -0.16648 0.55981 0.70151 -0.60140 8 3PY 1.35684 1.02457 0.19644 -0.13510 -0.95441 9 3PZ 0.40858 0.01023 0.45075 0.44788 -0.55742 10 4XX 0.25039 -0.21353 0.17866 0.39560 -0.06677 11 4YY -0.12166 0.08403 0.04159 -0.02690 0.02737 12 4ZZ -0.06951 0.15917 -0.24358 -0.36689 0.02992 13 4XY 0.04253 -0.04947 0.04407 0.12092 0.00841 14 4XZ -0.09967 -0.02564 -0.05263 -0.16457 0.12388 15 4YZ -0.03099 -0.00866 0.02600 0.04337 -0.02565 16 2 C 1S 0.02105 0.00614 -0.00529 -0.02021 -0.01958 17 2S 0.49791 0.28201 0.03551 -0.12317 -0.46029 18 2PX -0.02194 0.05257 0.04184 0.06361 0.02610 19 2PY -0.04347 -0.06015 0.05515 -0.06373 0.08213 20 2PZ 0.07389 0.06307 -0.00453 0.00116 -0.08379 21 3S -2.29349 -1.74543 0.50700 0.78735 2.05826 22 3PX -0.03312 -1.03100 0.05840 0.24174 -0.13835 23 3PY -0.96736 -0.76894 -0.43666 -0.10939 1.35400 24 3PZ -0.88801 -1.04713 -0.10573 0.18331 0.62795 25 4XX 0.14503 -0.32684 0.08693 0.23764 0.06322 26 4YY -0.04128 -0.05027 -0.04776 -0.02414 0.07938 27 4ZZ -0.20417 0.30013 -0.04912 -0.23173 -0.03967 28 4XY 0.18178 -0.01273 -0.04165 -0.20489 0.07377 29 4XZ 0.12745 0.26202 0.04625 -0.09817 -0.15295 30 4YZ -0.17033 -0.07048 0.06818 0.04147 -0.21466 31 3 C 1S -0.02106 -0.00615 -0.00529 -0.02022 0.01956 32 2S -0.49813 -0.28192 0.03562 -0.12341 0.46014 33 2PX 0.02191 -0.05254 0.04180 0.06364 -0.02606 34 2PY -0.04342 -0.06009 -0.05518 0.06366 0.08219 35 2PZ -0.07389 -0.06305 -0.00452 0.00111 0.08380 36 3S 2.29363 1.74585 0.50662 0.78814 -2.05764 37 3PX 0.03307 1.03125 0.05860 0.24136 0.13863 38 3PY -0.96768 -0.76887 0.43680 0.10876 1.35400 39 3PZ 0.88826 1.04715 -0.10561 0.18339 -0.62771 40 4XX -0.14495 0.32683 0.08706 0.23755 -0.06303 41 4YY 0.04127 0.05027 -0.04774 -0.02413 -0.07940 42 4ZZ 0.20413 -0.30016 -0.04929 -0.23160 0.03949 43 4XY 0.18183 -0.01258 0.04166 0.20480 0.07388 44 4XZ -0.12767 -0.26191 0.04615 -0.09811 0.15280 45 4YZ -0.17025 -0.07047 -0.06826 -0.04122 -0.21465 46 4 C 1S 0.00194 0.00909 -0.00952 0.00545 -0.00602 47 2S 0.13642 0.12225 -0.02693 0.04720 -0.00714 48 2PX -0.00262 -0.03081 0.01484 0.06458 -0.02647 49 2PY -0.01730 -0.02127 0.01319 -0.01204 -0.00520 50 2PZ -0.03934 0.05159 0.00799 0.07390 0.00807 51 3S -1.02283 -1.18875 0.11071 -0.15575 0.63329 52 3PX -0.28387 0.16721 0.55984 0.70109 0.60174 53 3PY 1.35740 1.02453 -0.19672 0.13535 -0.95432 54 3PZ -0.40871 -0.00978 0.45081 0.44756 0.55766 55 4XX -0.25042 0.21362 0.17880 0.39548 0.06700 56 4YY 0.12163 -0.08404 0.04154 -0.02686 -0.02741 57 4ZZ 0.06958 -0.15927 -0.24365 -0.36679 -0.03012 58 4XY 0.04257 -0.04958 -0.04413 -0.12094 0.00831 59 4XZ 0.09972 0.02559 -0.05265 -0.16441 -0.12399 60 4YZ -0.03100 -0.00873 -0.02601 -0.04335 -0.02564 61 5 C 1S -0.01601 -0.00184 0.00864 0.01354 0.01302 62 2S -0.27676 -0.10969 -0.02259 0.03392 0.21848 63 2PX 0.02324 -0.01274 0.02913 0.00142 -0.03712 64 2PY 0.11447 -0.03732 -0.00389 -0.02849 -0.03176 65 2PZ -0.02614 0.06207 0.04359 0.06382 0.01218 66 3S 2.16669 1.10185 -0.58242 -0.56769 -1.65313 67 3PX -0.74540 -0.61257 0.08685 0.11028 0.66547 68 3PY -0.62964 -0.43223 -0.26713 -0.25115 0.19016 69 3PZ -0.70378 -0.20583 0.11661 0.15448 0.61681 70 4XX -0.08912 0.08377 0.06285 0.14675 0.00733 71 4YY -0.07217 0.02458 0.03838 0.00827 0.01950 72 4ZZ 0.18644 -0.07607 -0.09028 -0.13606 -0.05007 73 4XY -0.05576 0.21773 -0.01122 -0.00761 0.12628 74 4XZ 0.16072 -0.07155 -0.09820 -0.13712 -0.09940 75 4YZ 0.22757 -0.38905 0.07394 0.17080 -0.18972 76 6 C 1S 0.01600 0.00185 0.00864 0.01355 -0.01301 77 2S 0.27669 0.10980 -0.02261 0.03403 -0.21844 78 2PX -0.02322 0.01275 0.02914 0.00137 0.03710 79 2PY 0.11444 -0.03725 0.00388 0.02848 -0.03174 80 2PZ 0.02613 -0.06204 0.04355 0.06384 -0.01215 81 3S -2.16646 -1.10245 -0.58201 -0.56834 1.65285 82 3PX 0.74523 0.61274 0.08683 0.11049 -0.66540 83 3PY -0.62965 -0.43212 0.26731 0.25115 0.19034 84 3PZ 0.70361 0.20596 0.11642 0.15483 -0.61669 85 4XX 0.08905 -0.08367 0.06278 0.14679 -0.00722 86 4YY 0.07218 -0.02463 0.03840 0.00829 -0.01950 87 4ZZ -0.18636 0.07603 -0.09023 -0.13612 0.04997 88 4XY -0.05575 0.21766 0.01138 0.00736 0.12628 89 4XZ -0.16069 0.07145 -0.09818 -0.13724 0.09933 90 4YZ 0.22762 -0.38917 -0.07418 -0.17046 -0.18983 91 7 H 1S 0.00310 -0.34186 -0.11801 0.09971 0.13694 92 2S -0.15117 -0.35353 -0.09969 -0.02449 0.20285 93 8 H 1S -0.00289 0.34182 -0.11790 0.09967 -0.13680 94 2S 0.15119 0.35359 -0.09965 -0.02446 -0.20288 95 9 H 1S -0.04151 0.09651 0.04990 0.01434 0.01146 96 2S 0.27472 0.15304 0.03597 0.01070 -0.18763 97 10 H 1S 0.04153 -0.09653 0.04990 0.01437 -0.01146 98 2S -0.27466 -0.15305 0.03603 0.01063 0.18762 99 11 O 1S 0.00874 0.00337 0.00169 -0.00052 -0.00456 100 2S 0.12022 0.15222 -0.06210 0.03217 -0.11928 101 2PX -0.02787 -0.00182 0.03074 0.02689 0.02964 102 2PY 0.08090 -0.04651 0.02468 -0.01839 -0.01216 103 2PZ -0.03438 0.02283 0.01045 0.03580 0.01275 104 3S -0.78692 -0.52829 0.13221 -0.07918 0.57104 105 3PX 0.14622 0.01202 -0.13734 -0.16125 -0.17365 106 3PY 0.10947 0.09297 -0.02876 0.01925 -0.09445 107 3PZ 0.10465 -0.06173 -0.08888 -0.14546 -0.07546 108 4XX -0.00893 -0.09749 -0.06918 -0.18169 0.04073 109 4YY 0.07767 0.06003 -0.02017 0.00280 -0.06567 110 4ZZ -0.04745 0.09766 0.08453 0.18730 -0.00456 111 4XY -0.15200 -0.05323 0.09954 0.14696 0.14407 112 4XZ -0.04326 0.02884 0.00874 0.10738 0.01590 113 4YZ -0.15215 0.08094 0.08148 0.14070 0.04394 114 12 O 1S -0.00874 -0.00338 0.00169 -0.00052 0.00456 115 2S -0.12009 -0.15223 -0.06210 0.03210 0.11932 116 2PX 0.02786 0.00185 0.03074 0.02691 -0.02964 117 2PY 0.08092 -0.04651 -0.02472 0.01839 -0.01214 118 2PZ 0.03439 -0.02280 0.01044 0.03582 -0.01273 119 3S 0.78643 0.52837 0.13206 -0.07886 -0.57108 120 3PX -0.14614 -0.01219 -0.13734 -0.16135 0.17356 121 3PY 0.10937 0.09299 0.02875 -0.01915 -0.09447 122 3PZ -0.10467 0.06161 -0.08885 -0.14553 0.07537 123 4XX 0.00891 0.09746 -0.06915 -0.18174 -0.04082 124 4YY -0.07759 -0.06004 -0.02015 0.00280 0.06567 125 4ZZ 0.04744 -0.09762 0.08448 0.18733 0.00466 126 4XY -0.15194 -0.05342 -0.09956 -0.14700 0.14402 127 4XZ 0.04326 -0.02881 0.00872 0.10744 -0.01583 128 4YZ -0.15216 0.08086 -0.08144 -0.14078 0.04385 129 13 C 1S -0.00001 -0.00001 0.02844 -0.02164 -0.00002 130 2S 0.00002 0.00001 -0.25791 -0.00220 0.00005 131 2PX 0.00000 -0.00002 0.08705 -0.03987 -0.00004 132 2PY 0.06177 0.08283 0.00001 0.00000 -0.07220 133 2PZ -0.00006 0.00000 0.17020 -0.08688 -0.00008 134 3S 0.00056 0.00017 -1.07768 1.32675 0.00089 135 3PX -0.00022 0.00002 0.17257 -0.36064 -0.00025 136 3PY 0.25248 0.04144 -0.00003 0.00010 -0.20032 137 3PZ -0.00003 -0.00017 0.39834 -0.28733 -0.00027 138 4XX 0.00004 -0.00001 0.06835 0.12578 -0.00001 139 4YY -0.00004 -0.00005 0.16430 -0.24846 -0.00017 140 4ZZ -0.00002 0.00006 -0.15816 0.11511 0.00016 141 4XY -0.11457 -0.13246 -0.00002 0.00006 -0.09859 142 4XZ -0.00002 0.00002 0.05325 -0.10926 -0.00007 143 4YZ 0.03338 0.09809 -0.00001 0.00001 -0.04578 144 14 H 1S -0.00002 -0.00004 0.04531 -0.06044 -0.00001 145 2S 0.00003 0.00002 -0.06118 0.01569 0.00003 146 15 H 1S -0.00009 0.00000 0.10739 -0.23484 -0.00015 147 2S -0.00009 0.00009 -0.11492 -0.01426 0.00002 148 16 C 1S 0.01484 -0.00360 -0.02115 0.00302 -0.03352 149 2S 0.11881 -0.01531 -0.29787 0.43175 -0.61948 150 2PX 0.13932 0.10618 -0.04661 -0.01033 -0.01787 151 2PY 0.04917 0.02705 0.05152 -0.12445 0.11541 152 2PZ 0.11401 0.09359 -0.01727 -0.02009 0.03549 153 3S -1.50844 -0.75642 1.25168 -1.08713 1.35978 154 3PX -0.14288 0.05690 -0.29384 0.26640 -0.03161 155 3PY 0.54107 0.52958 -0.90959 0.90037 -0.78643 156 3PZ 0.15564 0.01314 0.09918 -0.00778 -0.17790 157 4XX 0.03850 -0.07420 0.38073 -0.20358 0.27556 158 4YY 0.03163 0.10536 0.04789 0.02775 -0.00052 159 4ZZ -0.13769 -0.07385 -0.40351 0.07800 -0.23373 160 4XY 0.10946 0.04080 -0.04451 -0.02966 0.06006 161 4XZ 0.33069 0.22035 0.10757 -0.01336 -0.00019 162 4YZ 0.00969 0.09801 -0.33106 0.18014 -0.05334 163 17 H 1S -0.01687 -0.15342 0.12266 -0.14037 0.01766 164 2S -0.06970 -0.08354 0.21219 -0.22368 0.19466 165 18 C 1S -0.02253 -0.02643 0.02168 -0.01237 -0.00604 166 2S -0.47236 -0.46182 0.20619 -0.02916 -0.14774 167 2PX -0.14744 -0.11324 0.00067 0.03204 -0.04243 168 2PY -0.01634 0.00510 -0.16267 0.07728 -0.02235 169 2PZ -0.11918 -0.05373 -0.06242 0.04742 -0.08393 170 3S 2.14929 2.11711 -0.70779 0.51248 -0.31331 171 3PX 1.04003 0.75552 -0.33245 0.22470 0.10503 172 3PY -0.91332 -0.94773 0.25913 -0.19110 -0.04963 173 3PZ 0.74708 0.56956 -0.40814 0.22277 -0.30512 174 4XX 0.14326 0.02445 0.37658 -0.15571 0.28603 175 4YY -0.01883 -0.00457 -0.17293 0.05473 0.01737 176 4ZZ -0.13723 -0.01093 -0.15079 0.04980 -0.30475 177 4XY 0.03732 0.06744 0.02741 -0.08371 -0.32182 178 4XZ 0.21809 0.16337 -0.22321 0.02119 0.00160 179 4YZ 0.06838 -0.07505 -0.12557 0.01892 0.39394 180 19 H 1S 0.05256 -0.00990 -0.00184 -0.00372 0.02495 181 2S 0.41410 0.31849 -0.15943 0.09309 -0.00007 182 20 C 1S -0.01483 0.00360 -0.02115 0.00300 0.03353 183 2S -0.11841 0.01528 -0.29779 0.43131 0.62005 184 2PX -0.13932 -0.10618 -0.04665 -0.01030 0.01789 185 2PY 0.04927 0.02706 -0.05148 0.12435 0.11554 186 2PZ -0.11403 -0.09358 -0.01729 -0.02005 -0.03551 187 3S 1.50745 0.75619 1.25169 -1.08647 -1.36151 188 3PX 0.14302 -0.05662 -0.29371 0.26634 0.03190 189 3PY 0.54038 0.52929 0.90963 -0.90013 -0.78780 190 3PZ -0.15561 -0.01329 0.09911 -0.00777 0.17798 191 4XX -0.03834 0.07391 0.38066 -0.20340 -0.27583 192 4YY -0.03165 -0.10538 0.04789 0.02782 0.00047 193 4ZZ 0.13750 0.07418 -0.40342 0.07777 0.23395 194 4XY 0.10956 0.04072 0.04450 0.02967 0.06007 195 4XZ -0.33069 -0.22043 0.10755 -0.01330 0.00013 196 4YZ 0.00966 0.09787 0.33105 -0.18016 -0.05355 197 21 H 1S 0.01683 0.15334 0.12273 -0.14048 -0.01785 198 2S 0.06952 0.08348 0.21214 -0.22359 -0.19500 199 22 C 1S 0.02252 0.02642 0.02168 -0.01238 0.00602 200 2S 0.47231 0.46175 0.20632 -0.02940 0.14764 201 2PX 0.14744 0.11325 0.00071 0.03197 0.04247 202 2PY -0.01638 0.00499 0.16267 -0.07727 -0.02247 203 2PZ 0.11917 0.05378 -0.06240 0.04736 0.08400 204 3S -2.14889 -2.11693 -0.70831 0.51310 0.31419 205 3PX -1.03989 -0.75557 -0.33278 0.22510 -0.10460 206 3PY -0.91313 -0.94754 -0.25937 0.19150 -0.04933 207 3PZ -0.74690 -0.56932 -0.40813 0.22274 0.30549 208 4XX -0.14312 -0.02475 0.37643 -0.15547 -0.28627 209 4YY 0.01882 0.00468 -0.17291 0.05474 -0.01721 210 4ZZ 0.13709 0.01110 -0.15066 0.04956 0.30477 211 4XY 0.03742 0.06744 -0.02760 0.08396 -0.32169 212 4XZ -0.21808 -0.16330 -0.22323 0.02125 -0.00143 213 4YZ 0.06852 -0.07517 0.12571 -0.01917 0.39392 214 23 H 1S -0.05263 0.00995 -0.00185 -0.00372 -0.02496 215 2S -0.41401 -0.31844 -0.15950 0.09322 0.00023 176 177 178 179 180 V V V V V Eigenvalues -- 2.30653 2.32434 2.37549 2.37586 2.40379 1 1 C 1S -0.00354 -0.00395 0.01126 0.02076 -0.00080 2 2S -0.12941 -0.01792 0.14427 -0.00102 -0.01710 3 2PX -0.06562 0.20077 0.00750 -0.03307 0.07924 4 2PY -0.02133 -0.00506 0.00421 -0.02430 0.05937 5 2PZ 0.00068 0.12020 -0.00433 -0.04758 0.00893 6 3S 0.93835 -0.03072 -1.20002 -0.37943 -0.73446 7 3PX -1.87137 1.82714 -0.27026 -0.55850 0.49701 8 3PY 0.46201 -0.03959 -1.28681 -0.40235 -1.41596 9 3PZ -1.17056 1.21631 -0.18722 -0.29231 0.16844 10 4XX 0.03414 -0.17765 0.07265 0.08170 -0.08268 11 4YY 0.06211 0.03065 -0.03843 -0.04145 0.02639 12 4ZZ -0.04661 0.13953 -0.05558 0.01594 0.03796 13 4XY 0.08128 0.13503 0.14412 -0.03532 -0.08920 14 4XZ -0.11566 0.13071 0.04450 -0.16309 0.13918 15 4YZ 0.03976 0.14134 -0.05446 -0.05378 0.00022 16 2 C 1S 0.01272 -0.03970 -0.02472 -0.00436 -0.03339 17 2S 0.55254 -0.51714 -0.12883 0.20797 -0.77618 18 2PX 0.04866 0.03598 -0.03721 -0.03055 -0.05834 19 2PY 0.11839 -0.19553 0.15115 0.04986 -0.00281 20 2PZ 0.10335 -0.02020 -0.04428 0.04378 -0.12943 21 3S -2.13028 1.96115 1.82872 -0.27351 3.47704 22 3PX -1.40531 0.68085 0.94760 0.04064 0.67709 23 3PY 0.78669 -0.42076 1.02522 0.12085 1.02580 24 3PZ -0.98570 0.64091 0.79576 -0.04536 1.45664 25 4XX -0.10142 -0.06128 0.06428 0.05047 0.14614 26 4YY 0.19675 0.17500 0.19871 -0.10803 -0.06370 27 4ZZ -0.16872 -0.09844 -0.24367 -0.01829 0.05160 28 4XY -0.23096 -0.25461 0.29307 0.02552 0.03617 29 4XZ -0.18874 0.18407 -0.11871 -0.06145 -0.13712 30 4YZ 0.16587 -0.22515 -0.35344 0.00714 0.02545 31 3 C 1S -0.01272 -0.03972 0.02488 -0.00335 0.03338 32 2S -0.55256 -0.51725 0.12003 0.21300 0.77604 33 2PX -0.04863 0.03601 0.03846 -0.02901 0.05834 34 2PY 0.11841 0.19549 0.15310 -0.04365 -0.00278 35 2PZ -0.10334 -0.02020 0.04244 0.04555 0.12942 36 3S 2.13064 1.96174 -1.81567 -0.34773 -3.47663 37 3PX 1.40546 0.68070 -0.94836 0.00193 -0.67692 38 3PY 0.78676 0.42048 1.02943 -0.07908 1.02597 39 3PZ 0.98573 0.64094 -0.79309 -0.07771 -1.45650 40 4XX 0.10134 -0.06130 -0.06619 0.04783 -0.14611 41 4YY -0.19668 0.17498 -0.19412 -0.11605 0.06374 42 4ZZ 0.16872 -0.09840 0.24413 -0.00834 -0.05165 43 4XY -0.23098 0.25462 0.29384 -0.01356 0.03622 44 4XZ 0.18884 0.18409 0.12108 -0.05662 0.13713 45 4YZ 0.16586 0.22519 -0.35280 -0.02153 0.02549 46 4 C 1S 0.00353 -0.00394 -0.01210 0.02028 0.00079 47 2S 0.12943 -0.01792 -0.14416 -0.00688 0.01709 48 2PX 0.06565 0.20078 -0.00613 -0.03337 -0.07921 49 2PY -0.02134 0.00504 0.00321 0.02447 0.05938 50 2PZ -0.00067 0.12020 0.00628 -0.04737 -0.00890 51 3S -0.93838 -0.03086 1.21454 -0.33038 0.73458 52 3PX 1.87175 1.82696 0.29295 -0.54705 -0.49669 53 3PY 0.46178 0.03960 -1.30218 0.34950 -1.41607 54 3PZ 1.17088 1.21621 0.19912 -0.28453 -0.16820 55 4XX -0.03418 -0.17771 -0.07591 0.07869 0.08265 56 4YY -0.06209 0.03067 0.04009 -0.03987 -0.02636 57 4ZZ 0.04661 0.13958 0.05488 0.01820 -0.03799 58 4XY 0.08127 -0.13500 0.14253 0.04114 -0.08926 59 4XZ 0.11565 0.13068 -0.03781 -0.16474 -0.13911 60 4YZ 0.03972 -0.14137 -0.05659 0.05153 0.00022 61 5 C 1S 0.01224 0.05232 0.00331 -0.02374 0.00307 62 2S 0.26093 0.37820 0.21266 -0.20055 -0.04047 63 2PX 0.00647 0.05209 -0.04326 -0.03040 0.02648 64 2PY -0.25688 -0.19956 -0.05492 0.10170 0.09945 65 2PZ -0.03209 0.04065 0.01098 -0.03371 0.00521 66 3S -0.42748 -1.91545 -1.55930 0.78956 -1.19087 67 3PX 0.40765 0.59075 0.68598 -0.29505 0.25725 68 3PY -1.22372 -0.51457 0.34200 0.11334 0.96549 69 3PZ 0.32071 0.43146 0.63656 -0.21071 0.19087 70 4XX -0.18452 -0.00792 -0.10352 0.00524 0.16204 71 4YY 0.27820 -0.18177 0.07032 0.07856 -0.14505 72 4ZZ -0.03479 0.26197 -0.00225 -0.09243 -0.05664 73 4XY -0.24750 0.21585 0.21814 -0.08766 -0.02987 74 4XZ -0.27326 -0.29876 0.01930 0.14301 0.06854 75 4YZ 0.07776 0.12430 -0.22125 -0.07184 0.09662 76 6 C 1S -0.01223 0.05232 -0.00234 -0.02385 -0.00306 77 2S -0.26084 0.37826 -0.20425 -0.20901 0.04058 78 2PX -0.00649 0.05210 0.04446 -0.02863 -0.02646 79 2PY -0.25685 0.19959 -0.05070 -0.10386 0.09951 80 2PZ 0.03209 0.04066 -0.00959 -0.03414 -0.00518 81 3S 0.42708 -1.91578 1.52554 0.85234 1.19035 82 3PX -0.40762 0.59096 -0.67328 -0.32269 -0.25701 83 3PY -1.22357 0.51453 0.34648 -0.09921 0.96562 84 3PZ -0.32067 0.43160 -0.62734 -0.23645 -0.19068 85 4XX 0.18449 -0.00796 0.10325 0.00946 -0.16204 86 4YY -0.27820 -0.18170 -0.07348 0.07560 0.14500 87 4ZZ 0.03481 0.26194 0.00602 -0.09225 0.05670 88 4XY -0.24758 -0.21586 0.21436 0.09649 -0.02990 89 4XZ 0.27319 -0.29882 -0.02516 0.14209 -0.06861 90 4YZ 0.07769 -0.12426 -0.22401 0.06273 0.09660 91 7 H 1S 0.06768 0.08584 0.32563 0.05560 0.08774 92 2S -0.17706 0.10164 0.29180 -0.01022 0.37151 93 8 H 1S -0.06776 0.08580 -0.32757 0.04232 -0.08770 94 2S 0.17706 0.10158 -0.29118 -0.02208 -0.37152 95 9 H 1S 0.27932 0.06677 -0.07152 -0.01575 -0.12228 96 2S 0.03529 -0.04767 -0.20529 0.04223 -0.15453 97 10 H 1S -0.27930 0.06679 0.07212 -0.01281 0.12229 98 2S -0.03530 -0.04772 0.20338 0.05056 0.15451 99 11 O 1S 0.00134 0.00137 -0.00989 0.00070 -0.00460 100 2S 0.04362 -0.01269 -0.17999 0.09159 -0.18896 101 2PX 0.05300 0.07950 0.00817 -0.02218 -0.00868 102 2PY -0.02055 0.01609 0.02874 -0.03057 -0.01421 103 2PZ 0.03314 0.05600 -0.00530 -0.00188 -0.00450 104 3S -0.15420 -0.05210 0.76398 -0.24172 0.91346 105 3PX -0.39719 -0.43273 -0.13902 0.13509 0.06360 106 3PY 0.02313 0.02020 -0.14670 0.06446 -0.16721 107 3PZ -0.23561 -0.28811 0.02142 0.04114 0.06294 108 4XX 0.07674 0.09979 0.01678 -0.00438 0.01532 109 4YY -0.02011 -0.02452 -0.05935 0.01078 -0.08897 110 4ZZ -0.03138 -0.07796 -0.04826 0.01565 0.05413 111 4XY 0.36613 0.26904 0.19919 -0.06269 -0.09159 112 4XZ -0.05872 -0.03489 -0.02344 0.03992 0.01991 113 4YZ 0.17779 0.15528 -0.03512 -0.02629 -0.02682 114 12 O 1S -0.00134 0.00137 0.00985 0.00110 0.00460 115 2S -0.04367 -0.01271 0.17609 0.09889 0.18893 116 2PX -0.05299 0.07950 -0.00725 -0.02249 0.00870 117 2PY -0.02057 -0.01609 0.02747 0.03171 -0.01422 118 2PZ -0.03313 0.05601 0.00538 -0.00166 0.00450 119 3S 0.15429 -0.05200 -0.75347 -0.27282 -0.91338 120 3PX 0.39711 -0.43278 0.13333 0.14062 -0.06371 121 3PY 0.02313 -0.02015 -0.14396 -0.07045 -0.16719 122 3PZ 0.23555 -0.28814 -0.02311 0.04022 -0.06299 123 4XX -0.07666 0.09973 -0.01657 -0.00503 -0.01534 124 4YY 0.02004 -0.02449 0.05883 0.01319 0.08899 125 4ZZ 0.03135 -0.07795 0.04756 0.01758 -0.05413 126 4XY 0.36609 -0.26909 0.19647 0.07074 -0.09162 127 4XZ 0.05873 -0.03490 0.02179 0.04085 -0.01992 128 4YZ 0.17776 -0.15532 -0.03621 0.02483 -0.02687 129 13 C 1S 0.00000 0.03912 -0.00007 0.00383 0.00000 130 2S -0.00003 0.52128 0.00262 -0.12598 0.00007 131 2PX 0.00001 0.00770 0.00174 -0.08423 -0.00001 132 2PY 0.03023 0.00001 -0.00218 -0.00001 -0.09674 133 2PZ 0.00003 -0.04851 0.00014 -0.00670 -0.00004 134 3S -0.00023 -1.37296 -0.00446 0.20943 0.00017 135 3PX 0.00000 -0.35874 -0.00389 0.18697 -0.00016 136 3PY 0.00749 0.00006 -0.14732 -0.00305 -0.50102 137 3PZ 0.00002 0.31622 -0.00026 0.01890 -0.00008 138 4XX -0.00003 -0.17739 0.00942 -0.45994 -0.00005 139 4YY 0.00005 -0.02768 0.00178 -0.08764 0.00003 140 4ZZ -0.00001 0.16099 -0.01233 0.60299 -0.00001 141 4XY -0.20432 0.00006 -0.15701 -0.00321 -0.24529 142 4XZ 0.00001 -0.20078 0.01301 -0.63968 0.00008 143 4YZ 0.07316 -0.00002 -0.03494 -0.00066 0.21769 144 14 H 1S 0.00002 0.26313 -0.00940 0.46092 0.00000 145 2S 0.00004 0.37983 0.00938 -0.45767 0.00009 146 15 H 1S 0.00002 -0.07083 0.00810 -0.39833 0.00002 147 2S 0.00001 -0.01812 -0.00320 0.15491 -0.00002 148 16 C 1S -0.00163 0.00487 0.00470 0.00352 -0.05212 149 2S -0.07796 0.02848 -0.18950 0.04275 -0.76523 150 2PX 0.03505 -0.02267 -0.03881 0.02205 -0.07541 151 2PY 0.05875 -0.05409 0.04801 0.01999 0.11527 152 2PZ 0.05413 0.03553 -0.03309 0.02704 0.04898 153 3S -0.61702 -0.07637 0.49547 -0.35083 2.23852 154 3PX 0.16089 0.24537 0.27853 -0.06709 0.19880 155 3PY 0.18265 0.09755 -0.18028 -0.06858 -1.15563 156 3PZ 0.09094 0.28308 -0.06205 0.13522 -0.30315 157 4XX -0.02059 0.06018 -0.17976 0.07830 0.26860 158 4YY 0.12180 -0.05845 0.09128 -0.20156 0.19051 159 4ZZ -0.11787 0.00366 0.15399 0.09808 -0.36271 160 4XY -0.02855 0.03169 -0.17322 0.23407 -0.15344 161 4XZ 0.19731 0.04611 0.00733 -0.09430 0.00798 162 4YZ 0.11079 -0.10517 0.16861 -0.24967 0.10509 163 17 H 1S -0.09622 0.03000 -0.07855 0.16588 -0.12260 164 2S 0.03522 -0.09321 0.02710 0.01033 0.32134 165 18 C 1S -0.01863 -0.01344 -0.00225 -0.00952 -0.00306 166 2S -0.38718 -0.23808 0.23956 -0.26084 0.02598 167 2PX -0.09332 -0.05382 0.04849 -0.05218 -0.06049 168 2PY 0.00331 0.05677 0.01655 0.06263 -0.02944 169 2PZ -0.05066 -0.03369 0.03681 -0.04198 -0.01451 170 3S 1.62466 0.50338 -0.57714 0.33415 -1.03645 171 3PX 0.64791 0.28110 -0.47739 0.23639 -0.56048 172 3PY -0.61174 -0.07402 0.25773 -0.03106 0.18778 173 3PZ 0.48319 0.13942 0.07260 0.08058 -0.21238 174 4XX 0.03782 0.05108 -0.34175 0.11905 0.09267 175 4YY -0.00766 0.05512 0.01452 0.09476 0.08883 176 4ZZ -0.00168 -0.10365 0.25846 -0.18956 -0.19327 177 4XY 0.05772 -0.05585 0.07209 0.00668 0.27708 178 4XZ 0.08897 0.09987 0.17767 0.09074 0.00710 179 4YZ -0.05945 -0.04881 -0.10642 -0.01444 -0.41247 180 19 H 1S 0.00424 -0.07349 -0.08483 -0.04727 -0.06342 181 2S 0.24849 0.10545 -0.05769 0.07587 -0.07408 182 20 C 1S 0.00163 0.00485 -0.00484 0.00332 0.05213 183 2S 0.07783 0.02818 0.18768 0.05035 0.76536 184 2PX -0.03507 -0.02265 0.03787 0.02361 0.07542 185 2PY 0.05873 0.05403 0.04884 -0.01802 0.11528 186 2PZ -0.05414 0.03557 0.03197 0.02835 -0.04901 187 3S 0.61743 -0.07577 -0.48071 -0.37042 -2.23915 188 3PX -0.16092 0.24538 -0.27554 -0.07853 -0.19873 189 3PY 0.18298 -0.09724 -0.18291 0.06157 -1.15608 190 3PZ -0.09093 0.28292 0.05658 0.13750 0.30327 191 4XX 0.02064 0.06019 0.17638 0.08558 -0.26857 192 4YY -0.12178 -0.05836 -0.08288 -0.20514 -0.19052 193 4ZZ 0.11782 0.00358 -0.15795 0.09174 0.36268 194 4XY -0.02859 -0.03167 -0.16355 -0.24103 -0.15340 195 4XZ -0.19729 0.04620 -0.00338 -0.09450 -0.00799 196 4YZ 0.11090 0.10510 0.15833 0.25642 0.10505 197 21 H 1S 0.09627 0.02995 0.07170 0.16909 0.12257 198 2S -0.03514 -0.09312 -0.02753 0.00930 -0.32148 199 22 C 1S 0.01864 -0.01344 0.00264 -0.00942 0.00305 200 2S 0.38725 -0.23819 -0.22875 -0.27036 -0.02603 201 2PX 0.09333 -0.05388 -0.04634 -0.05413 0.06050 202 2PY 0.00334 -0.05676 0.01911 -0.06189 -0.02947 203 2PZ 0.05064 -0.03371 -0.03508 -0.04347 0.01452 204 3S -1.62488 0.50344 0.56312 0.35673 1.03686 205 3PX -0.64813 0.28110 0.46742 0.25550 0.56070 206 3PY -0.61182 0.07415 0.25620 0.04124 0.18780 207 3PZ -0.48327 0.13948 -0.07584 0.07734 0.21249 208 4XX -0.03777 0.05108 0.33664 0.13291 -0.09260 209 4YY 0.00763 0.05513 -0.01840 0.09408 -0.08891 210 4ZZ 0.00168 -0.10367 -0.25051 -0.19996 0.19326 211 4XY 0.05771 0.05579 0.07228 -0.00370 0.27711 212 4XZ -0.08902 0.09994 -0.18127 0.08338 -0.00709 213 4YZ -0.05943 0.04888 -0.10688 0.00993 -0.41243 214 23 H 1S -0.00425 -0.07352 0.08666 -0.04375 0.06337 215 2S -0.24856 0.10551 0.05456 0.07806 0.07415 181 182 183 184 185 V V V V V Eigenvalues -- 2.45160 2.45286 2.52409 2.57314 2.58327 1 1 C 1S -0.03274 0.00645 -0.10133 -0.00089 0.01826 2 2S -0.03995 0.04558 -0.47001 -0.11507 0.07223 3 2PX -0.01138 -0.03313 -0.01964 0.00077 -0.04038 4 2PY 0.04615 -0.06228 0.11338 -0.02371 -0.05352 5 2PZ 0.03787 -0.00542 -0.04166 0.05861 0.02042 6 3S 0.79232 0.09796 2.67746 0.30016 -0.43817 7 3PX -0.13437 -0.80615 -0.60040 -0.07622 -0.72769 8 3PY 0.18434 0.46168 1.49415 0.35794 -0.26596 9 3PZ -0.05390 -0.39395 -0.23537 0.11723 -0.37203 10 4XX 0.05880 0.19276 0.02168 0.12807 -0.27966 11 4YY 0.05884 -0.03294 0.21187 0.07610 -0.01135 12 4ZZ -0.20721 -0.14283 -0.34242 -0.17931 0.32058 13 4XY 0.01776 0.08370 -0.13452 -0.08278 0.03829 14 4XZ 0.14286 -0.08761 0.50536 -0.06306 0.05988 15 4YZ -0.02265 -0.05102 0.16966 -0.36899 -0.23039 16 2 C 1S 0.01071 0.04659 0.04786 0.05094 0.02219 17 2S 0.20959 0.66933 0.35079 0.15411 0.34796 18 2PX -0.08674 -0.01522 -0.12312 -0.03478 0.01303 19 2PY 0.05535 0.00742 0.21655 -0.19759 -0.02317 20 2PZ 0.02769 0.03705 -0.05982 0.02177 0.03870 21 3S -0.49854 -2.89948 -1.89806 -2.08794 -1.32866 22 3PX -0.14021 0.16765 -0.82231 -0.47807 -0.05403 23 3PY 0.07472 -0.33123 0.16074 -1.24123 -0.12400 24 3PZ -0.19748 -0.72563 -0.61212 -0.47646 -0.44244 25 4XX 0.04098 -0.02112 -0.10582 0.17333 -0.17359 26 4YY -0.03971 0.04725 -0.05253 -0.42731 -0.05183 27 4ZZ -0.03697 -0.09733 0.13645 0.21371 0.14291 28 4XY 0.04351 0.04159 0.18988 -0.32098 0.13000 29 4XZ -0.09623 0.05339 -0.34272 -0.20794 0.08962 30 4YZ 0.04561 -0.09566 0.13183 -0.09357 -0.41203 31 3 C 1S 0.01050 -0.04663 0.04786 -0.05095 -0.02220 32 2S 0.20641 -0.67027 0.35080 -0.15413 -0.34794 33 2PX -0.08667 0.01560 -0.12313 0.03476 -0.01299 34 2PY -0.05530 0.00766 -0.21659 -0.19759 -0.02309 35 2PZ 0.02750 -0.03719 -0.05983 -0.02176 -0.03866 36 3S -0.48490 2.90152 -1.89772 2.08828 1.32881 37 3PX -0.14096 -0.16717 -0.82218 0.47809 0.05401 38 3PY -0.07625 -0.33094 -0.16095 -1.24121 -0.12394 39 3PZ -0.19402 0.72648 -0.61202 0.47654 0.44242 40 4XX 0.04109 0.02096 -0.10586 -0.17334 0.17350 41 4YY -0.03994 -0.04707 -0.05240 0.42734 0.05191 42 4ZZ -0.03650 0.09748 0.13637 -0.21372 -0.14295 43 4XY -0.04330 0.04175 -0.18995 -0.32090 0.13008 44 4XZ -0.09646 -0.05298 -0.34272 0.20803 -0.08967 45 4YZ -0.04608 -0.09547 -0.13181 -0.09361 -0.41196 46 4 C 1S -0.03277 -0.00630 -0.10133 0.00091 -0.01827 47 2S -0.04019 -0.04545 -0.46997 0.11520 -0.07232 48 2PX -0.01122 0.03317 -0.01966 -0.00076 0.04034 49 2PY -0.04644 -0.06208 -0.11339 -0.02370 -0.05354 50 2PZ 0.03789 0.00524 -0.04167 -0.05862 -0.02036 51 3S 0.79188 -0.10136 2.67736 -0.30067 0.43805 52 3PX -0.13054 0.80663 -0.60052 0.07636 0.72773 53 3PY -0.18216 0.46239 -1.49403 0.35828 -0.26615 54 3PZ -0.05203 0.39412 -0.23544 -0.11722 0.37224 55 4XX 0.05790 -0.19300 0.02166 -0.12804 0.27943 56 4YY 0.05899 0.03268 0.21183 -0.07623 0.01168 57 4ZZ -0.20652 0.14375 -0.34238 0.17942 -0.32071 58 4XY -0.01734 0.08381 0.13452 -0.08273 0.03811 59 4XZ 0.14327 0.08696 0.50537 0.06294 -0.06001 60 4YZ 0.02239 -0.05112 -0.16976 -0.36906 -0.23015 61 5 C 1S 0.00957 0.00598 0.03542 0.04325 0.02770 62 2S 0.10424 0.10443 0.12078 0.04464 0.21513 63 2PX 0.00816 -0.03028 0.10577 0.01745 0.02734 64 2PY -0.06198 -0.05929 -0.15057 0.19599 -0.01844 65 2PZ 0.03708 0.01265 0.07276 0.01940 -0.03206 66 3S -0.25959 0.04301 -0.82284 -1.23794 -1.43905 67 3PX 0.15502 0.12632 0.51712 0.12029 0.64866 68 3PY 0.02451 -0.72725 0.16169 0.72641 0.02880 69 3PZ 0.09504 0.21673 0.37904 0.11602 0.48831 70 4XX 0.02263 -0.18102 -0.06855 -0.01409 0.04921 71 4YY -0.04504 0.09322 0.00704 -0.35131 -0.00275 72 4ZZ 0.00866 0.11140 0.08905 0.34972 -0.04922 73 4XY 0.04761 0.21158 0.10457 -0.09814 -0.32608 74 4XZ -0.07514 -0.06864 -0.26450 -0.20522 -0.23725 75 4YZ 0.06414 -0.26595 0.06531 -0.26365 0.28899 76 6 C 1S 0.00954 -0.00602 0.03541 -0.04326 -0.02771 77 2S 0.10372 -0.10489 0.12079 -0.04467 -0.21507 78 2PX 0.00831 0.03023 0.10577 -0.01744 -0.02740 79 2PY 0.06168 -0.05956 0.15060 0.19598 -0.01853 80 2PZ 0.03703 -0.01282 0.07276 -0.01940 0.03202 81 3S -0.25976 -0.04178 -0.82264 1.23814 1.43891 82 3PX 0.15437 -0.12706 0.51711 -0.12036 -0.64859 83 3PY -0.02797 -0.72716 -0.16160 0.72644 0.02896 84 3PZ 0.09398 -0.21719 0.37902 -0.11607 -0.48825 85 4XX 0.02349 0.18094 -0.06857 0.01411 -0.04932 86 4YY -0.04549 -0.09301 0.00713 0.35131 0.00287 87 4ZZ 0.00815 -0.11147 0.08899 -0.34974 0.04914 88 4XY -0.04664 0.21178 -0.10458 -0.09813 -0.32600 89 4XZ -0.07484 0.06896 -0.26446 0.20527 0.23716 90 4YZ -0.06537 -0.26566 -0.06532 -0.26362 0.28905 91 7 H 1S 0.04323 0.17990 0.00014 0.09917 0.11222 92 2S -0.07190 -0.01051 -0.10450 -0.34702 -0.11119 93 8 H 1S 0.04238 -0.18011 0.00018 -0.09925 -0.11220 94 2S -0.07181 0.01082 -0.10442 0.34707 0.11114 95 9 H 1S -0.01751 0.07992 0.01272 0.19594 0.11125 96 2S -0.03272 0.05184 -0.16391 -0.19259 -0.18822 97 10 H 1S -0.01788 -0.07985 0.01269 -0.19597 -0.11115 98 2S -0.03295 -0.05171 -0.16388 0.19263 0.18817 99 11 O 1S 0.00663 -0.00068 0.00904 0.00133 0.00039 100 2S -0.03216 0.03057 -0.29675 0.05839 -0.07298 101 2PX 0.00775 0.02192 -0.00987 0.02085 0.02084 102 2PY 0.03656 0.01876 0.12538 -0.01717 0.02465 103 2PZ -0.00899 0.00619 -0.02013 0.01171 0.01113 104 3S -0.08287 -0.26072 0.57441 -0.21368 0.14412 105 3PX 0.02336 -0.16672 0.08224 -0.04517 -0.19603 106 3PY 0.01563 0.03116 -0.14988 0.06118 -0.04251 107 3PZ -0.00356 -0.06516 0.12575 0.12062 0.00256 108 4XX -0.03708 0.02049 -0.06365 0.05360 -0.10376 109 4YY 0.04040 0.05074 0.06442 -0.04067 -0.00332 110 4ZZ 0.02758 -0.09062 0.01532 0.00216 0.10266 111 4XY -0.03269 0.12221 -0.00209 -0.06372 0.16196 112 4XZ -0.01108 -0.03107 -0.10133 -0.04286 0.00932 113 4YZ 0.05795 -0.00632 -0.13734 -0.35555 -0.15005 114 12 O 1S 0.00663 0.00064 0.00904 -0.00133 -0.00039 115 2S -0.03232 -0.03043 -0.29675 -0.05827 0.07271 116 2PX 0.00764 -0.02196 -0.00988 -0.02085 -0.02083 117 2PY -0.03648 0.01892 -0.12539 -0.01711 0.02449 118 2PZ -0.00902 -0.00615 -0.02013 -0.01171 -0.01114 119 3S -0.08162 0.26110 0.57443 0.21346 -0.14366 120 3PX 0.02417 0.16665 0.08226 0.04514 0.19607 121 3PY -0.01547 0.03122 0.14988 0.06109 -0.04229 122 3PZ -0.00326 0.06519 0.12572 -0.12060 -0.00269 123 4XX -0.03718 -0.02032 -0.06366 -0.05358 0.10371 124 4YY 0.04015 -0.05093 0.06443 0.04064 0.00339 125 4ZZ 0.02801 0.09049 0.01532 -0.00213 -0.10278 126 4XY 0.03331 0.12208 0.00209 -0.06378 0.16211 127 4XZ -0.01093 0.03112 -0.10132 0.04282 -0.00926 128 4YZ -0.05799 -0.00605 0.13730 -0.35548 -0.15031 129 13 C 1S -0.09096 0.00020 0.00975 0.00000 0.00000 130 2S -0.25813 0.00054 -0.12701 -0.00002 0.00000 131 2PX -0.12987 0.00030 0.04448 -0.00001 0.00001 132 2PY 0.00034 0.14834 0.00000 0.03023 0.02599 133 2PZ -0.23390 0.00054 0.09933 0.00000 0.00002 134 3S 2.91967 -0.00651 -0.25347 0.00007 -0.00011 135 3PX -0.23418 0.00053 0.04605 0.00003 0.00000 136 3PY 0.00034 0.14648 0.00001 0.20599 -0.05663 137 3PZ -1.39092 0.00314 0.18165 -0.00006 0.00006 138 4XX -0.55106 0.00126 0.04764 -0.00002 0.00003 139 4YY 0.34727 -0.00077 -0.14202 0.00003 0.00000 140 4ZZ 0.11254 -0.00027 0.10904 -0.00001 -0.00002 141 4XY 0.00041 0.15314 -0.00002 -0.08872 0.13337 142 4XZ 0.53610 -0.00123 -0.31408 0.00003 -0.00003 143 4YZ 0.00022 0.10474 0.00000 -0.09191 0.16470 144 14 H 1S -0.07978 0.00018 0.07840 -0.00001 0.00001 145 2S 0.01942 -0.00006 -0.05400 0.00000 -0.00001 146 15 H 1S 0.24430 -0.00056 -0.19374 0.00002 -0.00001 147 2S 0.08074 -0.00019 0.02840 0.00001 0.00000 148 16 C 1S 0.06921 0.04724 -0.01491 0.01534 0.02166 149 2S 0.12878 0.99781 -0.01294 -0.08086 0.43435 150 2PX 0.05780 0.00489 0.06338 0.00386 0.04439 151 2PY 0.17476 -0.22093 -0.00783 0.04130 -0.12106 152 2PZ -0.06313 -0.02006 0.05346 0.02635 0.04196 153 3S -2.35978 -2.26185 0.43269 -0.38939 -1.33225 154 3PX 0.09950 -0.01202 -0.10914 0.09396 0.25427 155 3PY 1.04110 1.32663 -0.33834 0.25125 0.84525 156 3PZ -0.08576 0.71572 -0.09673 -0.10258 0.44499 157 4XX 0.28026 0.18143 -0.15405 -0.02090 -0.06774 158 4YY -0.32603 -0.10987 0.08369 -0.01323 0.00361 159 4ZZ 0.10928 -0.22079 0.03103 0.08398 0.00166 160 4XY -0.03421 0.07530 -0.02669 -0.01988 -0.03618 161 4XZ -0.45288 -0.13332 0.01487 -0.03223 -0.10233 162 4YZ 0.21958 -0.21101 -0.12402 0.04880 -0.16334 163 17 H 1S 0.16810 0.06651 0.00852 -0.00357 -0.00656 164 2S -0.17747 -0.40638 0.11776 -0.05491 -0.24434 165 18 C 1S -0.02723 0.00735 0.00625 -0.00810 -0.03444 166 2S -0.10285 0.20873 0.17817 -0.06906 0.07927 167 2PX 0.09031 0.10896 0.03190 0.00213 0.09298 168 2PY 0.09341 -0.01549 -0.02771 0.01870 -0.13447 169 2PZ 0.05548 0.04248 0.01693 0.00629 0.03820 170 3S 0.90069 0.86433 -0.39617 0.52549 1.78027 171 3PX 0.47403 0.44014 -0.19216 0.16907 0.47938 172 3PY -0.07967 -0.05733 0.07367 -0.21336 -0.60951 173 3PZ 0.29910 0.27300 -0.06701 0.23031 0.40656 174 4XX 0.16402 0.25383 -0.02504 -0.03100 -0.09003 175 4YY -0.01322 -0.00538 -0.04742 -0.02139 0.25734 176 4ZZ -0.17150 -0.25977 0.06397 0.05344 -0.19806 177 4XY 0.03803 0.25040 0.03039 -0.01727 0.01713 178 4XZ 0.24018 -0.23790 0.01985 0.11453 0.07692 179 4YZ 0.00018 -0.24950 0.04741 -0.01377 -0.04741 180 19 H 1S -0.06310 0.10289 0.02285 -0.02737 -0.01920 181 2S 0.12332 0.06330 -0.03181 0.09731 0.18586 182 20 C 1S 0.06899 -0.04755 -0.01491 -0.01534 -0.02166 183 2S 0.12414 -0.99835 -0.01288 0.08085 -0.43436 184 2PX 0.05778 -0.00516 0.06337 -0.00389 -0.04438 185 2PY -0.17580 -0.22017 0.00785 0.04129 -0.12108 186 2PZ -0.06302 0.02036 0.05345 -0.02638 -0.04192 187 3S -2.34930 2.27239 0.43276 0.38934 1.33226 188 3PX 0.09948 0.01165 -0.10916 -0.09395 -0.25415 189 3PY -1.03494 1.33141 0.33839 0.25124 0.84541 190 3PZ -0.08903 -0.71543 -0.09671 0.10259 -0.44500 191 4XX 0.27951 -0.18273 -0.15403 0.02093 0.06770 192 4YY -0.32552 0.11138 0.08368 0.01323 -0.00356 193 4ZZ 0.11020 0.22029 0.03100 -0.08400 -0.00166 194 4XY 0.03447 0.07519 0.02670 -0.01990 -0.03616 195 4XZ -0.45230 0.13535 0.01489 0.03223 0.10230 196 4YZ -0.22049 -0.21005 0.12404 0.04877 -0.16330 197 21 H 1S 0.16775 -0.06728 0.00854 0.00358 0.00656 198 2S -0.17554 0.40728 0.11776 0.05489 0.24443 199 22 C 1S -0.02727 -0.00723 0.00626 0.00810 0.03444 200 2S -0.10384 -0.20825 0.17821 0.06906 -0.07929 201 2PX 0.08979 -0.10936 0.03191 -0.00213 -0.09298 202 2PY -0.09350 -0.01507 0.02771 0.01869 -0.13447 203 2PZ 0.05528 -0.04271 0.01693 -0.00630 -0.03817 204 3S 0.89682 -0.86844 -0.39645 -0.52550 -1.78024 205 3PX 0.47208 -0.44232 -0.19226 -0.16910 -0.47942 206 3PY 0.07943 -0.05769 -0.07379 -0.21333 -0.60952 207 3PZ 0.29785 -0.27434 -0.06711 -0.23030 -0.40650 208 4XX 0.16296 -0.25455 -0.02502 0.03099 0.09004 209 4YY -0.01321 0.00539 -0.04743 0.02141 -0.25735 210 4ZZ -0.17040 0.26058 0.06396 -0.05345 0.19808 211 4XY -0.03692 0.25057 -0.03040 -0.01728 0.01707 212 4XZ 0.24127 0.23680 0.01980 -0.11456 -0.07689 213 4YZ -0.00128 -0.24954 -0.04741 -0.01376 -0.04740 214 23 H 1S -0.06359 -0.10259 0.02286 0.02738 0.01920 215 2S 0.12306 -0.06388 -0.03187 -0.09732 -0.18586 186 187 188 189 190 V V V V V Eigenvalues -- 2.59383 2.61407 2.62377 2.63839 2.66182 1 1 C 1S -0.01444 0.00397 -0.00876 -0.03222 0.02264 2 2S -0.17160 -0.04794 -0.11838 -0.13165 0.20078 3 2PX -0.08222 0.03159 0.00293 -0.01343 -0.00106 4 2PY 0.01347 -0.00835 0.01074 0.11608 -0.04023 5 2PZ 0.09854 -0.01562 -0.02677 0.08876 0.00796 6 3S 0.22740 0.33391 -0.41350 1.04586 -0.87263 7 3PX -0.05050 0.00520 -0.05068 0.48250 0.31074 8 3PY 0.30528 -0.10415 0.29508 0.34023 -0.16127 9 3PZ 0.24946 -0.00752 -0.06702 0.48076 0.07503 10 4XX -0.17128 0.08918 -0.36766 -0.00203 -0.01786 11 4YY 0.29493 -0.01073 0.47848 0.13592 -0.05256 12 4ZZ -0.11903 -0.07078 -0.16046 -0.16737 0.06547 13 4XY 0.33841 -0.02737 -0.16782 0.32068 0.00768 14 4XZ 0.04335 -0.09631 -0.39020 0.13767 -0.08530 15 4YZ -0.51913 0.14262 0.16815 -0.27921 0.01103 16 2 C 1S -0.00024 -0.00574 -0.01337 -0.03639 -0.01569 17 2S 0.00320 -0.10931 0.16530 -0.25838 -0.09245 18 2PX 0.00316 0.08467 0.10525 -0.03514 0.00887 19 2PY -0.00639 -0.04199 -0.16075 0.10811 -0.04057 20 2PZ 0.01044 0.01067 0.08290 -0.00597 0.00578 21 3S -0.01500 0.34738 -0.09662 1.46654 0.60967 22 3PX -0.08564 -0.28285 -0.05223 -0.20003 0.20358 23 3PY -0.10483 0.21384 0.05492 0.46959 -0.13051 24 3PZ -0.08428 -0.20772 -0.08700 0.16186 0.19905 25 4XX -0.16222 0.13460 -0.09984 -0.20773 0.00999 26 4YY 0.05336 -0.04002 0.17617 0.23412 0.00427 27 4ZZ 0.09798 -0.08474 -0.20715 0.01913 -0.02235 28 4XY -0.03087 -0.14113 -0.18889 -0.00693 -0.05915 29 4XZ -0.00926 0.07538 -0.10791 0.02259 0.04122 30 4YZ -0.02599 0.11937 -0.12059 0.25059 -0.01661 31 3 C 1S -0.00025 0.00574 -0.01337 0.03640 -0.01571 32 2S 0.00322 0.10919 0.16543 0.25847 -0.09245 33 2PX 0.00319 -0.08475 0.10522 0.03515 0.00882 34 2PY 0.00635 -0.04210 0.16071 0.10809 0.04066 35 2PZ 0.01045 -0.01072 0.08292 0.00598 0.00581 36 3S -0.01454 -0.34714 -0.09673 -1.46689 0.61155 37 3PX -0.08539 0.28300 -0.05181 0.20000 0.20486 38 3PY 0.10446 0.21392 -0.05492 0.46952 0.12986 39 3PZ -0.08417 0.20780 -0.08682 -0.16198 0.20013 40 4XX -0.16231 -0.13458 -0.09995 0.20768 0.01040 41 4YY 0.05343 0.03992 0.17615 -0.23412 0.00398 42 4ZZ 0.09799 0.08490 -0.20704 -0.01909 -0.02260 43 4XY 0.03074 -0.14121 0.18876 -0.00701 0.05916 44 4XZ -0.00915 -0.07529 -0.10787 -0.02258 0.04106 45 4YZ 0.02620 0.11929 0.12082 0.25058 0.01685 46 4 C 1S -0.01442 -0.00396 -0.00875 0.03221 0.02272 47 2S -0.17149 0.04803 -0.11824 0.13157 0.20137 48 2PX -0.08225 -0.03160 0.00288 0.01342 -0.00096 49 2PY -0.01342 -0.00834 -0.01071 0.11607 0.04042 50 2PZ 0.09854 0.01565 -0.02676 -0.08876 0.00785 51 3S 0.22671 -0.33377 -0.41447 -1.04560 -0.87633 52 3PX -0.05083 -0.00505 -0.05100 -0.48265 0.31032 53 3PY -0.30471 -0.10394 -0.29470 0.34013 0.16352 54 3PZ 0.24925 0.00768 -0.06719 -0.48083 0.07422 55 4XX -0.17150 -0.08895 -0.36778 0.00206 -0.01769 56 4YY 0.29495 0.01043 0.47842 -0.13592 -0.05289 57 4ZZ -0.11881 0.07089 -0.16028 0.16734 0.06565 58 4XY -0.33846 -0.02753 0.16782 0.32066 -0.00708 59 4XZ 0.04344 0.09658 -0.39016 -0.13768 -0.08565 60 4YZ 0.51919 0.14279 -0.16794 -0.27915 -0.01147 61 5 C 1S 0.00161 -0.00992 -0.02416 -0.03328 -0.00457 62 2S 0.03900 0.00343 0.11281 -0.27459 -0.04704 63 2PX -0.02250 -0.00588 -0.11428 0.00600 -0.01305 64 2PY 0.02813 -0.09233 0.16032 0.03045 0.02160 65 2PZ -0.01040 0.01115 -0.09833 -0.01503 -0.01722 66 3S -0.23724 0.38641 0.13735 1.64352 0.13679 67 3PX 0.11852 -0.05744 0.04279 -0.81714 -0.09352 68 3PY -0.05674 -0.17540 0.02085 0.02216 -0.01468 69 3PZ 0.07040 -0.03421 0.02740 -0.59692 -0.02757 70 4XX 0.00241 -0.08010 -0.21880 -0.02559 0.02296 71 4YY 0.05750 0.15307 0.16887 -0.02878 0.00440 72 4ZZ -0.08252 -0.05530 -0.10655 0.05760 -0.01313 73 4XY -0.05206 0.09845 -0.18322 0.04166 -0.01987 74 4XZ -0.10629 0.00996 -0.05486 0.30419 0.02886 75 4YZ -0.04239 -0.05647 -0.15227 -0.05773 -0.00619 76 6 C 1S 0.00162 0.00994 -0.02415 0.03327 -0.00447 77 2S 0.03917 -0.00350 0.11296 0.27458 -0.04662 78 2PX -0.02249 0.00595 -0.11428 -0.00599 -0.01301 79 2PY -0.02807 -0.09221 -0.16032 0.03044 -0.02175 80 2PZ -0.01043 -0.01109 -0.09836 0.01503 -0.01715 81 3S -0.23818 -0.38658 0.13619 -1.64349 0.13139 82 3PX 0.11903 0.05741 0.04331 0.81716 -0.09157 83 3PY 0.05668 -0.17535 -0.02097 0.02205 0.01344 84 3PZ 0.07076 0.03419 0.02779 0.59689 -0.02605 85 4XX 0.00241 0.08027 -0.21873 0.02557 0.02312 86 4YY 0.05757 -0.15320 0.16880 0.02880 0.00410 87 4ZZ -0.08262 0.05536 -0.10657 -0.05759 -0.01297 88 4XY 0.05221 0.09831 0.18342 0.04168 0.01991 89 4XZ -0.10638 -0.00993 -0.05495 -0.30419 0.02829 90 4YZ 0.04219 -0.05658 0.15209 -0.05769 0.00640 91 7 H 1S -0.02829 -0.09338 0.14928 -0.19235 -0.00346 92 2S -0.05612 -0.05732 -0.08952 0.05127 0.02278 93 8 H 1S -0.02823 0.09327 0.14939 0.19234 -0.00306 94 2S -0.05606 0.05737 -0.08945 -0.05126 0.02299 95 9 H 1S 0.07233 -0.02146 0.13372 -0.09178 -0.00463 96 2S -0.04957 0.04027 -0.11113 0.19938 0.01143 97 10 H 1S 0.07233 0.02138 0.13374 0.09178 -0.00443 98 2S -0.04969 -0.04019 -0.11127 -0.19938 0.01080 99 11 O 1S -0.00384 -0.00092 -0.00339 0.00007 -0.00375 100 2S -0.17288 -0.04083 -0.49664 0.08542 0.01332 101 2PX 0.00141 -0.01044 0.02644 -0.02187 0.00212 102 2PY 0.08801 -0.00593 0.28207 -0.02312 -0.01923 103 2PZ -0.00481 -0.00195 -0.01797 -0.00676 0.00939 104 3S 0.38032 0.19274 0.89545 -0.12819 0.09819 105 3PX 0.16171 0.04989 -0.07973 0.00350 -0.06434 106 3PY -0.19032 -0.06023 -0.41300 0.08381 -0.01828 107 3PZ -0.24715 -0.03359 0.09989 0.21987 -0.01555 108 4XX -0.10320 0.01397 -0.06177 0.09560 0.01575 109 4YY 0.16427 0.01695 0.01040 -0.15447 -0.05526 110 4ZZ -0.13207 -0.02870 -0.11451 0.06220 0.01890 111 4XY -0.35481 -0.07364 0.11512 0.21689 0.03296 112 4XZ 0.08511 -0.00653 0.08519 -0.05942 0.00642 113 4YZ 0.51599 0.11113 -0.16195 -0.32125 -0.00471 114 12 O 1S -0.00384 0.00092 -0.00339 -0.00007 -0.00375 115 2S -0.17300 0.04116 -0.49670 -0.08546 0.01300 116 2PX 0.00141 0.01043 0.02643 0.02186 0.00216 117 2PY -0.08804 -0.00574 -0.28211 -0.02315 0.01916 118 2PZ -0.00480 0.00197 -0.01796 0.00675 0.00941 119 3S 0.38064 -0.19331 0.89553 0.12825 0.09915 120 3PX 0.16162 -0.04985 -0.07982 -0.00345 -0.06427 121 3PY 0.19038 -0.06050 0.41302 0.08383 0.01858 122 3PZ -0.24716 0.03348 0.09991 -0.21987 -0.01591 123 4XX -0.10320 -0.01394 -0.06183 -0.09558 0.01560 124 4YY 0.16421 -0.01693 0.01041 0.15445 -0.05496 125 4ZZ -0.13202 0.02877 -0.11447 -0.06221 0.01872 126 4XY 0.35470 -0.07353 -0.11526 0.21695 -0.03251 127 4XZ 0.08506 0.00649 0.08521 0.05939 0.00647 128 4YZ -0.51597 0.11094 0.16206 -0.32129 0.00420 129 13 C 1S 0.01378 0.00000 -0.00981 0.00000 0.04378 130 2S 0.07782 0.00001 -0.04433 0.00000 0.11132 131 2PX 0.02938 0.00001 -0.01690 -0.00001 0.02829 132 2PY 0.00000 0.10778 0.00004 -0.24181 0.00027 133 2PZ 0.02380 0.00000 -0.00783 0.00000 0.07911 134 3S -0.51479 0.00002 0.25415 -0.00010 -0.52943 135 3PX 0.05366 -0.00006 -0.03560 0.00001 -0.03917 136 3PY 0.00008 0.11929 0.00007 -0.69736 0.00077 137 3PZ 0.31191 0.00004 -0.18762 0.00003 0.24259 138 4XX 0.05908 0.00002 -0.05684 0.00005 0.08444 139 4YY -0.05770 -0.00002 0.08825 -0.00011 0.15082 140 4ZZ -0.01424 -0.00002 -0.02514 0.00005 -0.21303 141 4XY -0.00006 0.07958 0.00001 0.20795 -0.00025 142 4XZ -0.09628 -0.00002 0.05435 0.00007 -0.26777 143 4YZ -0.00008 0.01570 -0.00003 0.42521 -0.00054 144 14 H 1S 0.03913 0.00001 -0.02055 -0.00003 0.09810 145 2S -0.06878 0.00000 0.05215 0.00001 -0.08544 146 15 H 1S -0.04560 -0.00002 0.03877 0.00000 -0.01619 147 2S -0.03273 -0.00003 0.03255 0.00001 -0.02070 148 16 C 1S -0.00450 0.04152 0.00223 -0.06177 0.03200 149 2S -0.00812 0.20328 -0.05972 -0.40566 0.06096 150 2PX 0.02990 0.23339 -0.02740 -0.07146 0.23758 151 2PY 0.00216 0.01697 0.00961 -0.05157 0.01895 152 2PZ 0.04130 0.16469 -0.01880 0.00884 0.20617 153 3S 0.22648 -2.68869 -0.01985 2.01286 -1.13721 154 3PX -0.02574 0.73098 0.03236 -0.08296 0.79714 155 3PY -0.29173 1.16153 0.12642 -1.00340 0.37967 156 3PZ 0.00856 0.52124 -0.05283 -0.05595 0.62144 157 4XX -0.05502 -0.06671 0.03219 -0.08799 -0.36403 158 4YY 0.02858 -0.01669 0.02122 0.19183 0.51124 159 4ZZ 0.01418 0.08661 -0.02186 -0.03015 -0.20516 160 4XY -0.04363 -0.17033 0.05064 0.00441 -0.29041 161 4XZ 0.03210 -0.32203 -0.04167 0.20394 -0.52852 162 4YZ -0.05852 -0.11101 0.06326 -0.13088 -0.23224 163 17 H 1S 0.01711 0.03937 -0.04002 -0.06541 -0.17174 164 2S 0.12367 -0.22674 -0.04059 0.23812 -0.09108 165 18 C 1S 0.00139 -0.11503 0.00221 -0.00680 -0.04856 166 2S -0.00612 -0.41243 0.00517 0.00081 0.01824 167 2PX -0.00529 0.08689 0.00355 -0.07650 0.31356 168 2PY -0.00639 -0.32166 0.00360 -0.20760 0.16469 169 2PZ 0.00395 0.06305 0.00195 -0.04242 0.21766 170 3S -0.07673 5.45733 -0.00749 -0.58136 1.38245 171 3PX -0.03961 1.70480 -0.01778 -0.44729 0.64981 172 3PY 0.04884 -1.93259 -0.01099 -0.08664 0.14115 173 3PZ -0.01903 1.28400 -0.00817 -0.48850 0.49749 174 4XX -0.00275 -0.14697 -0.01080 -0.19318 0.22683 175 4YY -0.00733 0.63371 0.01887 0.38623 -0.13030 176 4ZZ 0.03477 -0.44581 -0.00947 -0.13733 -0.02994 177 4XY 0.00882 -0.02305 0.01551 -0.12126 0.26699 178 4XZ 0.03303 0.53763 -0.03008 -0.13362 0.42940 179 4YZ 0.01128 -0.00582 0.00622 0.03622 0.18447 180 19 H 1S -0.00954 -0.13859 0.01629 -0.02884 -0.00187 181 2S -0.00783 0.65568 -0.01577 -0.11259 0.15603 182 20 C 1S -0.00450 -0.04152 0.00220 0.06175 0.03187 183 2S -0.00791 -0.20320 -0.05974 0.40559 0.06052 184 2PX 0.02993 -0.23338 -0.02755 0.07139 0.23741 185 2PY -0.00208 0.01699 -0.00956 -0.05155 -0.01879 186 2PZ 0.04134 -0.16467 -0.01891 -0.00890 0.20619 187 3S 0.22586 2.68856 -0.01823 -2.01218 -1.13274 188 3PX -0.02547 -0.73082 0.03187 0.08265 0.79641 189 3PY 0.29130 1.16156 -0.12571 -1.00321 -0.37732 190 3PZ 0.00885 -0.52123 -0.05306 0.05580 0.62122 191 4XX -0.05506 0.06665 0.03221 0.08811 -0.36436 192 4YY 0.02860 0.01675 0.02124 -0.19206 0.51158 193 4ZZ 0.01417 -0.08664 -0.02193 0.03029 -0.20517 194 4XY 0.04369 -0.17027 -0.05074 0.00434 0.29052 195 4XZ 0.03203 0.32200 -0.04147 -0.20372 -0.52797 196 4YZ 0.05865 -0.11102 -0.06328 -0.13087 0.23261 197 21 H 1S 0.01709 -0.03937 -0.04004 0.06548 -0.17184 198 2S 0.12353 0.22673 -0.04045 -0.23812 -0.09033 199 22 C 1S 0.00135 0.11502 0.00228 0.00682 -0.04852 200 2S -0.00607 0.41244 0.00552 -0.00078 0.01883 201 2PX -0.00523 -0.08690 0.00352 0.07637 0.31348 202 2PY 0.00653 -0.32166 -0.00378 -0.20753 -0.16448 203 2PZ 0.00398 -0.06302 0.00191 0.04235 0.21759 204 3S -0.07539 -5.45726 -0.01102 0.58085 1.37830 205 3PX -0.03929 -1.70495 -0.01891 0.44704 0.64793 206 3PY -0.04831 -1.93250 0.00973 -0.08664 -0.14195 207 3PZ -0.01875 -1.28383 -0.00900 0.48832 0.49609 208 4XX -0.00284 0.14695 -0.01074 0.19309 0.22634 209 4YY -0.00707 -0.63373 0.01850 -0.38620 -0.12979 210 4ZZ 0.03459 0.44584 -0.00923 0.13737 -0.02996 211 4XY -0.00881 -0.02316 -0.01554 -0.12118 -0.26682 212 4XZ 0.03310 -0.53759 -0.03044 0.13351 0.42900 213 4YZ -0.01125 -0.00573 -0.00621 0.03632 -0.18451 214 23 H 1S -0.00956 0.13858 0.01638 0.02881 -0.00185 215 2S -0.00768 -0.65566 -0.01621 0.11254 0.15558 191 192 193 194 195 V V V V V Eigenvalues -- 2.66452 2.69010 2.71290 2.76349 2.84390 1 1 C 1S -0.02634 0.00972 -0.07490 -0.07995 0.05700 2 2S -0.24791 0.08577 -0.17177 -0.75270 0.58514 3 2PX -0.04319 0.00218 0.00081 0.11530 0.28832 4 2PY 0.04537 0.00282 0.26172 0.16496 -0.25890 5 2PZ 0.04159 -0.00187 0.01690 0.10336 0.16459 6 3S 1.45465 -0.44681 2.69110 3.64961 -2.51458 7 3PX 0.11993 -0.01501 -0.43127 0.56960 2.83645 8 3PY 0.96288 -0.16026 1.22278 3.00408 -1.99203 9 3PZ 0.31179 -0.09751 -0.08357 0.75625 1.53869 10 4XX -0.08620 -0.04194 0.00954 -0.06787 -0.08090 11 4YY 0.13385 0.01521 0.04897 0.17034 -0.00438 12 4ZZ -0.04656 0.00845 -0.13991 -0.15807 0.11786 13 4XY 0.26391 -0.03282 -0.12390 -0.02807 0.21317 14 4XZ 0.12783 -0.08433 0.21425 0.15115 -0.07560 15 4YZ -0.18930 0.03350 0.13106 0.18074 0.08976 16 2 C 1S 0.01442 -0.00484 0.02077 0.05520 -0.11593 17 2S 0.02747 0.00993 0.65140 0.72303 -1.04723 18 2PX 0.04442 0.02375 -0.00929 -0.09815 0.05267 19 2PY 0.00963 -0.01080 0.23162 -0.08847 0.18932 20 2PZ -0.00880 0.02138 0.02359 0.02981 -0.07543 21 3S -1.13091 0.16240 -2.31761 -4.98332 7.01126 22 3PX -0.52530 0.03859 -1.04536 -0.72713 2.33641 23 3PY -0.43511 -0.05065 0.33589 -2.26011 0.48609 24 3PZ -0.54528 0.01116 -1.23981 -1.13046 2.39465 25 4XX -0.14287 0.01355 -0.37934 0.02292 0.05613 26 4YY 0.06894 0.00671 0.47545 -0.22777 0.43950 27 4ZZ 0.13160 -0.03236 -0.21769 -0.01447 -0.28088 28 4XY -0.01420 -0.01583 0.17299 -0.31493 -0.37169 29 4XZ 0.12197 0.02429 -0.22832 -0.18800 0.31443 30 4YZ 0.06507 -0.01133 0.02085 -0.39902 -0.15390 31 3 C 1S -0.01439 -0.00484 -0.02077 -0.05520 0.11593 32 2S -0.02723 0.01007 -0.65137 -0.72298 1.04717 33 2PX -0.04445 0.02373 0.00930 0.09812 -0.05263 34 2PY 0.00955 0.01070 0.23160 -0.08848 0.18932 35 2PZ 0.00879 0.02138 -0.02359 -0.02981 0.07542 36 3S 1.12958 0.16213 2.31752 4.98311 -7.01111 37 3PX 0.52489 0.03827 1.04537 0.72687 -2.33636 38 3PY -0.43548 0.05036 0.33575 -2.26028 0.48641 39 3PZ 0.54487 0.01093 1.23979 1.13045 -2.39464 40 4XX 0.14282 0.01342 0.37937 -0.02297 -0.05615 41 4YY -0.06897 0.00690 -0.47550 0.22781 -0.43943 42 4ZZ -0.13153 -0.03245 0.21771 0.01447 0.28085 43 4XY -0.01431 0.01572 0.17286 -0.31491 -0.37174 44 4XZ -0.12205 0.02416 0.22834 0.18797 -0.31445 45 4YZ 0.06503 0.01131 0.02081 -0.39905 -0.15386 46 4 C 1S 0.02630 0.00969 0.07490 0.07995 -0.05701 47 2S 0.24750 0.08573 0.17180 0.75270 -0.58516 48 2PX 0.04319 0.00218 -0.00079 -0.11528 -0.28834 49 2PY 0.04528 -0.00293 0.26170 0.16495 -0.25887 50 2PZ -0.04161 -0.00188 -0.01691 -0.10337 -0.16459 51 3S -1.45285 -0.44607 -2.69106 -3.64949 2.51458 52 3PX -0.12051 -0.01514 0.43128 -0.56944 -2.83641 53 3PY 0.96265 0.16002 1.22292 3.00426 -1.99204 54 3PZ -0.31193 -0.09757 0.08351 -0.75633 -1.53871 55 4XX 0.08629 -0.04192 -0.00951 0.06789 0.08090 56 4YY -0.13379 0.01522 -0.04901 -0.17038 0.00436 57 4ZZ 0.04642 0.00840 0.13991 0.15808 -0.11785 58 4XY 0.26390 0.03292 -0.12389 -0.02810 0.21312 59 4XZ -0.12766 -0.08425 -0.21422 -0.15111 0.07563 60 4YZ -0.18927 -0.03354 0.13106 0.18072 0.08976 61 5 C 1S -0.04290 -0.00926 0.00386 -0.09482 -0.02932 62 2S -0.12577 -0.03309 -0.25229 -0.45785 -0.00440 63 2PX -0.02303 -0.01775 -0.01977 -0.01802 0.04224 64 2PY -0.11361 0.04618 0.35042 -0.28527 -0.09256 65 2PZ -0.03306 -0.01403 -0.01194 -0.02316 0.04008 66 3S 2.31712 0.24153 0.55558 6.39683 -0.33801 67 3PX -0.73177 -0.11892 -0.82865 -2.28416 -0.28813 68 3PY -0.66925 0.00668 0.39650 -1.89084 1.79769 69 3PZ -0.58071 -0.08275 -0.58630 -1.66342 -0.41112 70 4XX -0.10974 -0.01669 0.32663 -0.11713 -0.11875 71 4YY 0.20753 0.02554 -0.55832 0.51250 0.15286 72 4ZZ -0.10677 -0.02886 0.18833 -0.33790 -0.10850 73 4XY 0.03125 -0.03428 -0.37735 -0.07699 -0.41386 74 4XZ 0.21186 0.04058 0.15095 0.31751 0.08882 75 4YZ 0.13267 -0.02225 -0.25421 -0.02164 -0.33400 76 6 C 1S 0.04291 -0.00925 -0.00386 0.09482 0.02932 77 2S 0.12585 -0.03319 0.25227 0.45783 0.00441 78 2PX 0.02305 -0.01775 0.01980 0.01801 -0.04223 79 2PY -0.11357 -0.04636 0.35041 -0.28527 -0.09254 80 2PZ 0.03309 -0.01402 0.01197 0.02314 -0.04008 81 3S -2.31736 0.24129 -0.55548 -6.39674 0.33784 82 3PX 0.73190 -0.11914 0.82862 2.28403 0.28832 83 3PY -0.66934 -0.00701 0.39643 -1.89106 1.79768 84 3PZ 0.58070 -0.08288 0.58626 1.66324 0.41125 85 4XX 0.10969 -0.01651 -0.32667 0.11710 0.11869 86 4YY -0.20755 0.02525 0.55837 -0.51249 -0.15277 87 4ZZ 0.10683 -0.02875 -0.18833 0.33793 0.10848 88 4XY 0.03119 0.03441 -0.37729 -0.07704 -0.41389 89 4XZ -0.21190 0.04062 -0.15096 -0.31750 -0.08888 90 4YZ 0.13265 0.02235 -0.25416 -0.02168 -0.33401 91 7 H 1S -0.17249 -0.00007 0.03246 0.27454 0.05898 92 2S -0.12077 -0.03860 -0.17906 -0.47038 0.46880 93 8 H 1S 0.17251 -0.00006 -0.03248 -0.27456 -0.05898 94 2S 0.12076 -0.03861 0.17906 0.47045 -0.46885 95 9 H 1S -0.08882 0.00520 0.16913 0.02455 0.11632 96 2S 0.26216 0.03029 0.06944 0.71417 -0.18927 97 10 H 1S 0.08883 0.00526 -0.16914 -0.02456 -0.11632 98 2S -0.26217 0.03027 -0.06940 -0.71415 0.18925 99 11 O 1S 0.00147 0.00044 -0.00432 -0.01343 0.00854 100 2S 0.11854 -0.03130 0.24832 0.47166 -0.36364 101 2PX -0.01145 0.00524 0.00232 -0.02929 -0.07335 102 2PY -0.02876 0.01585 -0.04247 -0.09051 0.01488 103 2PZ -0.00604 -0.00856 0.00031 -0.02260 -0.04333 104 3S -0.39074 0.04185 -0.53018 -1.36800 1.12682 105 3PX -0.04217 -0.01599 -0.00019 0.23204 0.49635 106 3PY 0.11154 -0.03152 0.16811 0.38991 -0.43068 107 3PZ 0.14427 0.05207 -0.06769 0.08243 0.36574 108 4XX 0.05025 0.00521 -0.00651 0.02815 -0.10737 109 4YY -0.11328 -0.00656 -0.08298 -0.22722 0.32707 110 4ZZ 0.07498 -0.00285 0.04443 0.05055 -0.05429 111 4XY 0.20444 0.02114 -0.09645 -0.15967 -0.14702 112 4XZ -0.01473 0.00198 -0.01784 0.05338 -0.02030 113 4YZ -0.21210 -0.05428 0.09347 0.02150 -0.17006 114 12 O 1S -0.00146 0.00044 0.00432 0.01343 -0.00853 115 2S -0.11855 -0.03123 -0.24826 -0.47160 0.36359 116 2PX 0.01144 0.00524 -0.00233 0.02928 0.07336 117 2PY -0.02880 -0.01584 -0.04245 -0.09049 0.01487 118 2PZ 0.00603 -0.00855 -0.00031 0.02260 0.04332 119 3S 0.39046 0.04173 0.53000 1.36787 -1.12665 120 3PX 0.04232 -0.01599 0.00022 -0.23198 -0.49643 121 3PY 0.11148 0.03148 0.16805 0.38989 -0.43060 122 3PZ -0.14425 0.05203 0.06771 -0.08242 -0.36571 123 4XX -0.05024 0.00520 0.00651 -0.02819 0.10735 124 4YY 0.11336 -0.00658 0.08300 0.22725 -0.32705 125 4ZZ -0.07501 -0.00284 -0.04443 -0.05055 0.05431 126 4XY 0.20453 -0.02108 -0.09645 -0.15964 -0.14705 127 4XZ 0.01469 0.00198 0.01784 -0.05338 0.02029 128 4YZ -0.21212 0.05423 0.09350 0.02154 -0.17005 129 13 C 1S -0.00005 0.03236 0.00000 0.00000 0.00000 130 2S -0.00012 -0.09927 -0.00007 -0.00003 0.00007 131 2PX -0.00002 0.02393 0.00001 0.00000 0.00000 132 2PY 0.33622 0.00004 0.16586 0.01471 -0.07777 133 2PZ -0.00010 0.12051 0.00002 0.00001 -0.00002 134 3S 0.00073 -0.44632 0.00004 -0.00004 -0.00003 135 3PX 0.00002 0.09206 0.00003 0.00005 -0.00004 136 3PY 0.91916 0.00012 0.37695 0.00635 -0.15390 137 3PZ -0.00029 0.00664 -0.00004 0.00002 0.00002 138 4XX -0.00017 0.43666 0.00007 0.00001 -0.00001 139 4YY -0.00003 -0.63265 -0.00012 0.00000 0.00001 140 4ZZ 0.00018 0.25616 0.00007 0.00000 -0.00002 141 4XY -0.28426 -0.00009 -0.03332 0.04174 0.00402 142 4XZ 0.00021 0.24595 0.00006 0.00000 0.00000 143 4YZ -0.64175 -0.00009 -0.17987 0.05780 -0.05734 144 14 H 1S -0.00006 -0.26774 -0.00006 -0.00001 0.00001 145 2S 0.00007 0.08858 0.00002 -0.00003 0.00001 146 15 H 1S 0.00001 0.00816 0.00000 0.00000 0.00001 147 2S 0.00000 0.07803 0.00002 0.00001 -0.00001 148 16 C 1S 0.07854 0.01438 0.04713 0.01077 -0.04268 149 2S 0.32578 -0.00954 0.50505 0.22178 -0.36074 150 2PX 0.11715 0.10090 0.07077 -0.04985 -0.01171 151 2PY 0.09626 -0.01314 -0.02166 -0.06304 0.06916 152 2PZ -0.00955 0.10225 0.00980 -0.01009 -0.07501 153 3S -2.78623 -0.42020 -2.34102 -0.41750 1.98713 154 3PX 0.38314 0.37754 0.23132 -0.08666 -0.24457 155 3PY 1.49198 0.02376 1.09565 0.41696 -1.13804 156 3PZ 0.16684 0.33608 0.42941 0.17040 -0.42957 157 4XX 0.19234 -0.01162 -0.02044 -0.05485 0.10066 158 4YY -0.23591 -0.32556 -0.08421 0.01785 -0.03145 159 4ZZ 0.01694 0.35502 0.00724 0.01042 -0.06072 160 4XY 0.00231 -0.43343 0.00928 0.07473 -0.01191 161 4XZ -0.33494 0.05496 -0.11779 0.09368 -0.01433 162 4YZ 0.20601 -0.38692 0.02330 -0.04629 0.07279 163 17 H 1S 0.06538 0.31041 0.02836 -0.03061 0.03786 164 2S -0.45061 -0.17157 -0.26420 -0.16745 0.28037 165 18 C 1S -0.02261 -0.02355 -0.03192 0.00645 0.02230 166 2S -0.27912 0.02052 -0.20424 0.06527 0.23091 167 2PX 0.06960 0.04416 0.04610 -0.00490 -0.03003 168 2PY 0.14599 -0.06389 -0.04479 -0.03583 0.02080 169 2PZ 0.05354 0.06309 0.02897 -0.00713 -0.02053 170 3S 2.36516 0.65656 2.46591 0.08366 -2.34176 171 3PX 1.09021 0.25625 0.94996 0.01487 -0.89055 172 3PY -0.42007 0.18692 -0.63265 -0.04321 0.71948 173 3PZ 0.83014 0.19411 0.61781 0.00328 -0.59633 174 4XX 0.26829 0.12270 0.04953 -0.05286 -0.02642 175 4YY -0.29398 -0.22232 0.06920 0.05601 -0.05148 176 4ZZ 0.01548 0.11156 -0.09902 -0.00283 0.01223 177 4XY 0.12918 -0.13531 0.05077 0.00411 0.01007 178 4XZ 0.23924 0.33665 0.10194 -0.07617 -0.07712 179 4YZ -0.02086 -0.06512 0.01378 -0.01952 -0.00964 180 19 H 1S -0.00308 -0.19316 0.00458 0.02285 -0.00087 181 2S 0.27093 0.09510 0.24757 -0.00191 -0.28276 182 20 C 1S -0.07860 0.01435 -0.04712 -0.01078 0.04268 183 2S -0.32591 -0.00961 -0.50508 -0.22184 0.36080 184 2PX -0.11765 0.10086 -0.07078 0.04984 0.01174 185 2PY 0.09629 0.01316 -0.02166 -0.06306 0.06918 186 2PZ 0.00911 0.10224 -0.00979 0.01009 0.07501 187 3S 2.78849 -0.41960 2.34105 0.41773 -1.98732 188 3PX -0.38462 0.37747 -0.23123 0.08664 0.24456 189 3PY 1.49267 -0.02351 1.09576 0.41711 -1.13827 190 3PZ -0.16826 0.33606 -0.42946 -0.17047 0.42971 191 4XX -0.19161 -0.01160 0.02050 0.05487 -0.10069 192 4YY 0.23502 -0.32554 0.08402 -0.01786 0.03150 193 4ZZ -0.01665 0.35499 -0.00707 -0.01042 0.06067 194 4XY 0.00167 0.43336 0.00941 0.07471 -0.01190 195 4XZ 0.33593 0.05512 0.11788 -0.09366 0.01432 196 4YZ 0.20540 0.38701 0.02340 -0.04628 0.07277 197 21 H 1S -0.06513 0.31035 -0.02820 0.03062 -0.03792 198 2S 0.45080 -0.17147 0.26418 0.16750 -0.28045 199 22 C 1S 0.02271 -0.02356 0.03192 -0.00644 -0.02230 200 2S 0.27908 0.02053 0.20428 -0.06525 -0.23096 201 2PX -0.07021 0.04414 -0.04613 0.00488 0.03005 202 2PY 0.14629 0.06397 -0.04474 -0.03583 0.02078 203 2PZ -0.05398 0.06306 -0.02898 0.00712 0.02055 204 3S -2.36805 0.65646 -2.46596 -0.08384 2.34199 205 3PX -1.09160 0.25607 -0.95008 -0.01496 0.89076 206 3PY -0.41966 -0.18680 -0.63266 -0.04320 0.71947 207 3PZ -0.83110 0.19393 -0.61778 -0.00332 0.59634 208 4XX -0.26877 0.12265 -0.04952 0.05285 0.02645 209 4YY 0.29428 -0.22217 -0.06927 -0.05601 0.05148 210 4ZZ -0.01543 0.11150 0.09908 0.00283 -0.01224 211 4XY 0.12970 0.13541 0.05084 0.00411 0.01007 212 4XZ -0.24016 0.33658 -0.10188 0.07614 0.07714 213 4YZ -0.02053 0.06510 0.01384 -0.01953 -0.00966 214 23 H 1S 0.00315 -0.19319 -0.00465 -0.02283 0.00087 215 2S -0.27125 0.09508 -0.24758 0.00189 0.28280 196 197 198 199 200 V V V V V Eigenvalues -- 2.92098 2.95088 2.96445 2.97527 3.02389 1 1 C 1S -0.00339 -0.01327 -0.00921 -0.00486 -0.05002 2 2S -0.14748 0.05527 -0.34970 -0.76267 0.49325 3 2PX 0.04454 0.00424 -0.12098 -0.03664 0.04914 4 2PY 0.06213 -0.07693 0.39913 0.78616 -0.72868 5 2PZ 0.02150 0.00352 -0.02071 0.08822 -0.08260 6 3S 0.05455 0.87930 -0.57599 -1.29945 4.91121 7 3PX 0.17002 -0.08056 0.11253 -0.09048 -0.74319 8 3PY -0.22663 0.38674 0.43773 0.75369 1.04014 9 3PZ 0.17849 -0.01895 0.08565 0.01593 -0.25241 10 4XX 0.02355 -0.03126 0.19898 0.22018 -0.19140 11 4YY -0.00170 0.06241 -0.30992 -0.52253 0.54885 12 4ZZ 0.01849 -0.05862 0.07116 0.31359 -0.39249 13 4XY 0.05397 0.01435 -0.59990 0.39047 -0.15604 14 4XZ 0.01150 0.04146 -0.00686 -0.03618 0.21677 15 4YZ 0.00989 0.03464 -0.46765 0.16706 0.07178 16 2 C 1S -0.01731 0.01019 0.01643 -0.01465 0.07943 17 2S -0.16968 0.16849 -0.16345 0.23712 0.58329 18 2PX -0.01271 -0.00056 -0.12288 0.05533 -0.04679 19 2PY 0.02212 -0.00502 -0.00486 0.00147 -0.03356 20 2PZ -0.01690 0.00725 -0.08546 0.05341 0.02843 21 3S 1.11179 -0.88430 0.05102 -0.06356 -4.65627 22 3PX 0.26458 -0.25128 -0.09360 0.10249 -1.66808 23 3PY 0.50313 -0.07785 0.01168 -0.13871 -0.89486 24 3PZ 0.36594 -0.29800 -0.06520 -0.01349 -1.52886 25 4XX -0.01170 -0.04836 -0.14252 0.07216 -0.05099 26 4YY 0.07450 0.00536 0.14381 -0.15230 -0.19571 27 4ZZ -0.02585 -0.00232 -0.00379 -0.01378 0.18706 28 4XY -0.04947 0.00840 0.10841 -0.08393 0.10068 29 4XZ -0.00241 -0.01269 -0.16632 0.13732 -0.23769 30 4YZ -0.00310 0.00408 0.08551 -0.04943 0.05195 31 3 C 1S 0.01731 -0.01019 0.01642 -0.01465 -0.07943 32 2S 0.16967 -0.16848 -0.16347 0.23712 -0.58322 33 2PX 0.01271 0.00056 -0.12287 0.05533 0.04677 34 2PY 0.02211 -0.00503 0.00487 -0.00147 -0.03355 35 2PZ 0.01689 -0.00724 -0.08546 0.05341 -0.02842 36 3S -1.11176 0.88438 0.05122 -0.06361 4.65607 37 3PX -0.26455 0.25128 -0.09356 0.10253 1.66802 38 3PY 0.50320 -0.07781 -0.01174 0.13881 -0.89514 39 3PZ -0.36594 0.29799 -0.06516 -0.01352 1.52884 40 4XX 0.01170 0.04836 -0.14253 0.07216 0.05098 41 4YY -0.07449 -0.00537 0.14384 -0.15231 0.19569 42 4ZZ 0.02584 0.00232 -0.00382 -0.01378 -0.18705 43 4XY -0.04949 0.00840 -0.10838 0.08393 0.10071 44 4XZ 0.00240 0.01269 -0.16632 0.13734 0.23770 45 4YZ -0.00309 0.00408 -0.08551 0.04943 0.05193 46 4 C 1S 0.00339 0.01327 -0.00921 -0.00486 0.05002 47 2S 0.14747 -0.05533 -0.34973 -0.76271 -0.49317 48 2PX -0.04453 -0.00426 -0.12104 -0.03671 -0.04920 49 2PY 0.06215 -0.07698 -0.39916 -0.78619 -0.72860 50 2PZ -0.02151 -0.00352 -0.02072 0.08823 0.08261 51 3S -0.05448 -0.87940 -0.57632 -1.29955 -4.91106 52 3PX -0.17000 0.08062 0.11246 -0.09050 0.74310 53 3PY -0.22667 0.38669 -0.43768 -0.75378 1.04031 54 3PZ -0.17847 0.01900 0.08562 0.01598 0.25238 55 4XX -0.02355 0.03129 0.19908 0.22013 0.19137 56 4YY 0.00171 -0.06244 -0.31003 -0.52250 -0.54878 57 4ZZ -0.01849 0.05863 0.07117 0.31360 0.39246 58 4XY 0.05397 0.01434 0.59985 -0.39055 -0.15613 59 4XZ -0.01149 -0.04146 -0.00685 -0.03620 -0.21676 60 4YZ 0.00989 0.03465 0.46768 -0.16705 0.07178 61 5 C 1S -0.00609 -0.01093 -0.00847 0.00555 -0.04850 62 2S -0.06079 -0.09064 0.16179 -0.03766 -0.31908 63 2PX 0.00569 -0.00221 -0.11398 0.05892 0.00561 64 2PY 0.00154 0.00807 -0.02147 -0.00744 -0.01887 65 2PZ -0.00062 -0.00508 -0.08080 0.04457 -0.01560 66 3S 0.09291 0.85335 -0.05840 0.08473 3.44004 67 3PX -0.16874 -0.35041 -0.03387 0.04598 -1.32994 68 3PY 0.21150 -0.31757 0.15721 0.10767 -1.38895 69 3PZ -0.08382 -0.25624 -0.02456 0.02493 -0.89276 70 4XX 0.02443 0.01507 0.17257 -0.03622 0.00501 71 4YY -0.00459 0.00734 -0.18496 0.02445 0.10961 72 4ZZ -0.01065 -0.00878 0.07161 -0.00767 -0.09931 73 4XY -0.02848 -0.02062 -0.11463 0.04216 -0.01569 74 4XZ 0.04263 0.05500 0.18265 -0.05973 0.16231 75 4YZ -0.03228 -0.01064 -0.07495 0.03366 0.01753 76 6 C 1S 0.00609 0.01093 -0.00846 0.00555 0.04850 77 2S 0.06080 0.09064 0.16180 -0.03767 0.31905 78 2PX -0.00569 0.00221 -0.11397 0.05892 -0.00561 79 2PY 0.00155 0.00807 0.02147 0.00744 -0.01888 80 2PZ 0.00062 0.00508 -0.08079 0.04457 0.01560 81 3S -0.09296 -0.85338 -0.05873 0.08483 -3.43991 82 3PX 0.16878 0.35040 -0.03376 0.04595 1.32983 83 3PY 0.21149 -0.31760 -0.15728 -0.10765 -1.38908 84 3PZ 0.08384 0.25622 -0.02446 0.02491 0.89262 85 4XX -0.02443 -0.01507 0.17261 -0.03623 -0.00503 86 4YY 0.00460 -0.00735 -0.18500 0.02448 -0.10959 87 4ZZ 0.01065 0.00878 0.07163 -0.00767 0.09932 88 4XY -0.02848 -0.02062 0.11456 -0.04215 -0.01569 89 4XZ -0.04264 -0.05499 0.18263 -0.05974 -0.16231 90 4YZ -0.03228 -0.01064 0.07492 -0.03364 0.01753 91 7 H 1S 0.03807 -0.00729 -0.01428 0.00005 -0.03275 92 2S 0.14212 -0.01595 -0.04998 0.05388 -0.45112 93 8 H 1S -0.03807 0.00728 -0.01428 0.00005 0.03276 94 2S -0.14214 0.01593 -0.04998 0.05386 0.45118 95 9 H 1S -0.00534 0.01437 -0.02178 -0.01829 0.03091 96 2S 0.00950 0.12825 0.04405 -0.03413 0.50482 97 10 H 1S 0.00534 -0.01437 -0.02179 -0.01829 -0.03091 98 2S -0.00950 -0.12824 0.04402 -0.03412 -0.50481 99 11 O 1S 0.00268 -0.00542 -0.00322 -0.00869 -0.01460 100 2S 0.00317 -0.02050 -0.27731 -0.53217 -0.52757 101 2PX -0.00806 -0.00155 -0.02240 -0.00777 0.00404 102 2PY 0.00289 -0.02403 -0.09269 -0.19834 -0.18525 103 2PZ -0.00701 -0.00171 -0.00453 0.02390 0.01509 104 3S 0.06431 0.10059 1.00780 1.98521 1.83151 105 3PX 0.03077 -0.02261 -0.29555 -0.00936 -0.24488 106 3PY 0.04081 -0.11962 -0.57842 -1.17726 -1.29037 107 3PZ 0.04748 0.00393 -0.11072 0.15660 0.04683 108 4XX 0.04286 -0.05675 -0.09421 -0.35899 -0.34948 109 4YY -0.07755 0.10495 0.45437 0.98399 0.97749 110 4ZZ 0.04689 -0.05913 -0.19497 -0.30748 -0.35906 111 4XY -0.00276 0.03005 0.49955 -0.05815 0.17032 112 4XZ -0.01308 -0.00322 -0.01662 -0.01492 0.00662 113 4YZ -0.01218 -0.00134 0.23821 -0.25823 -0.10034 114 12 O 1S -0.00267 0.00542 -0.00322 -0.00869 0.01459 115 2S -0.00316 0.02047 -0.27726 -0.53213 0.52765 116 2PX 0.00806 0.00154 -0.02239 -0.00775 -0.00406 117 2PY 0.00289 -0.02402 0.09269 0.19833 -0.18527 118 2PZ 0.00701 0.00172 -0.00453 0.02390 -0.01509 119 3S -0.06433 -0.10045 1.00766 1.98506 -1.83180 120 3PX -0.03077 0.02258 -0.29550 -0.00923 0.24482 121 3PY 0.04079 -0.11955 0.57836 1.17718 -1.29053 122 3PZ -0.04748 -0.00393 -0.11074 0.15659 -0.04683 123 4XX -0.04285 0.05674 -0.09427 -0.35897 0.34952 124 4YY 0.07753 -0.10489 0.45439 0.98393 -0.97762 125 4ZZ -0.04688 0.05910 -0.19494 -0.30747 0.35908 126 4XY -0.00275 0.03003 -0.49948 0.05832 0.17021 127 4XZ 0.01308 0.00322 -0.01664 -0.01490 -0.00663 128 4YZ -0.01219 -0.00133 -0.23822 0.25821 -0.10033 129 13 C 1S 0.00000 0.00000 -0.00015 0.00804 0.00000 130 2S 0.00001 -0.00002 0.05708 0.05518 -0.00003 131 2PX -0.00001 0.00000 0.00897 0.00610 0.00001 132 2PY -0.28536 -0.09018 0.00000 -0.00001 0.04114 133 2PZ 0.00000 0.00001 0.00048 0.02631 0.00001 134 3S -0.00001 0.00002 -0.08993 -0.44311 -0.00003 135 3PX -0.00004 0.00001 -0.08803 0.00005 0.00002 136 3PY -1.00886 -0.08463 0.00000 -0.00003 -0.00553 137 3PZ 0.00002 -0.00002 -0.00663 0.09157 0.00003 138 4XX 0.00001 0.00001 -0.00042 0.01119 0.00001 139 4YY 0.00000 -0.00001 -0.03009 0.01065 0.00001 140 4ZZ -0.00002 0.00000 -0.00790 -0.02206 0.00000 141 4XY 0.23676 -0.06531 0.00000 0.00001 -0.01937 142 4XZ 0.00002 0.00002 0.00358 0.00381 -0.00001 143 4YZ 0.56264 0.17575 0.00000 0.00001 0.03851 144 14 H 1S 0.00000 -0.00002 -0.00408 0.00041 0.00000 145 2S 0.00000 0.00000 0.08140 0.06494 -0.00003 146 15 H 1S 0.00000 0.00001 0.00181 0.02607 -0.00001 147 2S -0.00001 0.00000 -0.01431 0.01947 0.00000 148 16 C 1S -0.00619 0.00083 -0.00196 -0.00149 0.02405 149 2S -0.25594 0.25127 0.01422 -0.12703 0.04528 150 2PX 0.24761 -0.05309 -0.00562 -0.01206 0.00702 151 2PY 0.01969 -0.02912 -0.01389 0.01339 -0.02461 152 2PZ 0.24780 -0.05055 -0.00118 0.01615 0.07080 153 3S 0.11908 -0.53919 -0.01309 0.22797 -1.03661 154 3PX 0.75748 0.11523 0.09644 0.12086 0.33014 155 3PY -0.58535 0.28895 0.07606 -0.13794 0.66208 156 3PZ 0.79543 0.22041 0.05183 0.01223 0.27500 157 4XX -0.32463 0.18175 -0.00259 0.02235 -0.07082 158 4YY 0.33290 -0.35659 0.00948 0.02875 0.10431 159 4ZZ -0.01813 0.10773 -0.02467 0.00606 0.02447 160 4XY -0.33374 -0.28853 -0.00278 -0.01281 0.03561 161 4XZ -0.25646 0.19510 -0.00320 -0.02008 -0.03767 162 4YZ -0.43956 -0.26613 -0.01413 -0.00773 -0.02523 163 17 H 1S -0.00216 0.23253 -0.01786 -0.02454 -0.09870 164 2S 0.08654 -0.19742 -0.03593 0.06583 -0.13711 165 18 C 1S 0.00097 -0.00147 -0.00228 0.00120 -0.01317 166 2S 0.02283 -0.16261 0.04260 -0.04504 -0.19249 167 2PX 0.20145 0.02359 0.01375 -0.00241 0.01390 168 2PY 0.39181 0.09153 -0.00166 0.00766 -0.00937 169 2PZ 0.14941 0.01581 0.00200 0.00203 0.01280 170 3S -0.42286 0.60154 0.06041 0.02984 1.55221 171 3PX 0.52983 0.31196 0.01309 -0.00174 0.62252 172 3PY 1.22619 -0.10662 0.01157 0.02087 -0.42956 173 3PZ 0.32398 0.16976 0.03105 0.00455 0.43933 174 4XX 0.43152 0.16335 -0.00725 0.01155 0.03704 175 4YY -0.68323 -0.28335 -0.01384 0.01235 0.05184 176 4ZZ 0.22019 0.11787 -0.00732 0.01193 -0.00200 177 4XY 0.26943 -0.63423 -0.00094 0.01215 0.08502 178 4XZ 0.35855 0.16559 0.01122 0.00423 0.05028 179 4YZ 0.24776 -0.51324 -0.00228 0.01268 0.08082 180 19 H 1S 0.04332 -0.37830 -0.00428 0.00302 0.05062 181 2S -0.06827 0.24519 0.00917 -0.00886 0.17269 182 20 C 1S 0.00619 -0.00083 -0.00196 -0.00149 -0.02405 183 2S 0.25597 -0.25129 0.01422 -0.12698 -0.04534 184 2PX -0.24763 0.05310 -0.00562 -0.01207 -0.00704 185 2PY 0.01972 -0.02912 0.01388 -0.01338 -0.02463 186 2PZ -0.24781 0.05056 -0.00119 0.01614 -0.07079 187 3S -0.11904 0.53915 -0.01300 0.22786 1.03684 188 3PX -0.75757 -0.11522 0.09640 0.12085 -0.33013 189 3PY -0.58530 0.28899 -0.07601 0.13784 0.66227 190 3PZ -0.79541 -0.22040 0.05182 0.01221 -0.27510 191 4XX 0.32461 -0.18181 -0.00258 0.02237 0.07084 192 4YY -0.33286 0.35661 0.00946 0.02870 -0.10431 193 4ZZ 0.01812 -0.10768 -0.02467 0.00607 -0.02445 194 4XY -0.33382 -0.28844 0.00279 0.01282 0.03558 195 4XZ 0.25644 -0.19511 -0.00319 -0.02007 0.03768 196 4YZ -0.43958 -0.26613 0.01413 0.00774 -0.02522 197 21 H 1S 0.00214 -0.23249 -0.01785 -0.02452 0.09872 198 2S -0.08652 0.19742 -0.03592 0.06578 0.13717 199 22 C 1S -0.00097 0.00147 -0.00228 0.00120 0.01317 200 2S -0.02285 0.16262 0.04261 -0.04504 0.19252 201 2PX -0.20144 -0.02358 0.01374 -0.00241 -0.01391 202 2PY 0.39183 0.09153 0.00166 -0.00766 -0.00936 203 2PZ -0.14943 -0.01581 0.00200 0.00203 -0.01281 204 3S 0.42282 -0.60152 0.06030 0.02988 -1.55240 205 3PX -0.52974 -0.31197 0.01305 -0.00173 -0.62267 206 3PY 1.22623 -0.10662 -0.01160 -0.02083 -0.42955 207 3PZ -0.32405 -0.16975 0.03101 0.00457 -0.43934 208 4XX -0.43150 -0.16347 -0.00725 0.01155 -0.03705 209 4YY 0.68321 0.28340 -0.01385 0.01234 -0.05185 210 4ZZ -0.22020 -0.11782 -0.00732 0.01193 0.00200 211 4XY 0.26953 -0.63420 0.00097 -0.01211 0.08502 212 4XZ -0.35856 -0.16559 0.01122 0.00423 -0.05029 213 4YZ 0.24775 -0.51324 0.00230 -0.01264 0.08082 214 23 H 1S -0.04332 0.37829 -0.00429 0.00300 -0.05061 215 2S 0.06826 -0.24520 0.00915 -0.00883 -0.17272 201 202 203 204 205 V V V V V Eigenvalues -- 3.18323 3.25171 4.03095 4.03775 4.10317 1 1 C 1S -0.00106 0.05535 0.18123 0.09378 -0.17919 2 2S 0.04598 0.18787 -1.50170 -0.93454 1.01636 3 2PX -0.10519 0.01078 -0.05581 -0.04119 0.03297 4 2PY 0.00163 -0.25207 -0.06937 -0.00230 0.12386 5 2PZ -0.06724 -0.02446 -0.01956 0.00249 0.01306 6 3S -0.17837 -2.13345 -0.41509 -1.75751 -0.11629 7 3PX -0.13496 0.14468 -0.10416 -0.11328 -0.10374 8 3PY -0.09230 -1.18030 1.97606 2.13172 0.54571 9 3PZ -0.15270 -0.10970 0.13932 0.10076 0.07430 10 4XX 0.04679 -0.36691 0.83226 0.50467 -0.57090 11 4YY -0.02625 0.53511 0.94307 0.54629 -0.78500 12 4ZZ -0.06272 -0.06220 0.78167 0.49267 -0.59552 13 4XY -0.62505 -0.00711 -0.07694 -0.04699 0.05353 14 4XZ -0.02212 -0.42918 -0.00009 0.00041 0.05677 15 4YZ -0.44289 0.02429 -0.01006 -0.00899 0.00519 16 2 C 1S -0.01550 -0.06417 0.04037 -0.05265 -0.11751 17 2S -0.17389 -0.14207 0.14955 0.55444 0.77809 18 2PX -0.10053 0.06788 -0.07653 -0.04574 0.04152 19 2PY 0.28368 0.09135 0.01274 0.06176 0.03281 20 2PZ -0.08390 0.00577 0.01264 0.00642 0.01237 21 3S 1.45815 2.77282 -1.73431 -0.03250 0.21077 22 3PX -0.21257 0.64887 -0.48560 -0.27121 -0.10700 23 3PY 1.13059 0.78721 -0.70620 -0.36557 -0.14521 24 3PZ -0.00056 0.73645 -0.71408 -0.31819 -0.07518 25 4XX -0.33170 -0.13655 -0.04012 -0.32829 -0.43500 26 4YY 0.57068 0.37289 0.05040 -0.23025 -0.43062 27 4ZZ -0.16090 -0.29490 0.07010 -0.23813 -0.42818 28 4XY 0.13518 -0.40285 0.07067 0.00010 -0.05224 29 4XZ -0.19850 0.02456 -0.12289 -0.09924 0.00064 30 4YZ 0.13081 -0.26351 0.02911 0.02429 -0.03325 31 3 C 1S 0.01550 0.06417 -0.04052 -0.05254 -0.11751 32 2S 0.17388 0.14203 -0.14810 0.55495 0.77813 33 2PX 0.10056 -0.06786 0.07642 -0.04592 0.04152 34 2PY 0.28367 0.09134 0.01258 -0.06178 -0.03282 35 2PZ 0.08390 -0.00578 -0.01261 0.00646 0.01237 36 3S -1.45811 -2.77268 1.73421 -0.03747 0.21036 37 3PX 0.21269 -0.64881 0.48488 -0.27269 -0.10718 38 3PY 1.13061 0.78737 -0.70538 0.36763 0.14538 39 3PZ 0.00055 -0.73645 0.71331 -0.32025 -0.07537 40 4XX 0.33171 0.13650 0.03927 -0.32841 -0.43501 41 4YY -0.57070 -0.37281 -0.05103 -0.23020 -0.43063 42 4ZZ 0.16091 0.29489 -0.07071 -0.23797 -0.42815 43 4XY 0.13506 -0.40294 0.07067 -0.00027 0.05224 44 4XZ 0.19852 -0.02458 0.12265 -0.09956 0.00063 45 4YZ 0.13079 -0.26352 0.02905 -0.02435 0.03325 46 4 C 1S 0.00106 -0.05535 -0.18103 0.09422 -0.17916 47 2S -0.04599 -0.18787 1.49959 -0.93824 1.01618 48 2PX 0.10518 -0.01082 0.05570 -0.04133 0.03294 49 2PY 0.00161 -0.25207 -0.06938 0.00248 -0.12385 50 2PZ 0.06724 0.02446 0.01957 0.00243 0.01305 51 3S 0.17835 2.13343 0.41089 -1.75788 -0.11612 52 3PX 0.13497 -0.14466 0.10402 -0.11380 -0.10384 53 3PY -0.09236 -1.18040 1.97093 -2.13678 -0.54590 54 3PZ 0.15275 0.10975 -0.13910 0.10112 0.07429 55 4XX -0.04687 0.36689 -0.83114 0.50672 -0.57081 56 4YY 0.02632 -0.53512 -0.94185 0.54860 -0.78486 57 4ZZ 0.06273 0.06223 -0.78056 0.49456 -0.59542 58 4XY -0.62502 -0.00717 -0.07684 0.04719 -0.05354 59 4XZ 0.02209 0.42920 0.00009 0.00043 0.05677 60 4YZ -0.44290 0.02427 -0.01004 0.00901 -0.00519 61 5 C 1S 0.00423 0.06234 -0.16555 0.05076 -0.24530 62 2S -0.02551 -0.06267 0.78643 -0.08393 1.65395 63 2PX 0.10229 0.00890 -0.02278 -0.01135 -0.00620 64 2PY -0.33757 0.17186 0.13948 -0.05714 -0.07748 65 2PZ 0.07742 0.02043 -0.01151 0.00642 -0.02836 66 3S 0.85498 -2.68373 2.23055 -0.21102 0.55936 67 3PX 0.22359 0.85832 -0.66268 0.40494 0.10970 68 3PY -0.90236 0.89078 -0.85272 0.45050 0.17036 69 3PZ 0.17369 0.58433 -0.48261 0.25818 0.09892 70 4XX -0.26905 0.29454 -0.51954 0.10593 -0.94884 71 4YY 0.54263 -0.41446 -0.68738 0.10869 -0.92283 72 4ZZ -0.15618 0.26530 -0.56467 0.16327 -0.94117 73 4XY 0.19915 0.45343 -0.03735 0.00853 -0.03381 74 4XZ -0.22526 -0.00749 0.09948 -0.09201 -0.00519 75 4YZ 0.13066 0.36203 -0.03805 0.01100 -0.03227 76 6 C 1S -0.00423 -0.06234 0.16566 0.05035 -0.24533 77 2S 0.02551 0.06270 -0.78652 -0.08208 1.65409 78 2PX -0.10230 -0.00890 0.02276 -0.01141 -0.00619 79 2PY -0.33755 0.17186 0.13961 0.05680 0.07745 80 2PZ -0.07743 -0.02041 0.01153 0.00639 -0.02836 81 3S -0.85502 2.68364 -2.23099 -0.20508 0.55965 82 3PX -0.22364 -0.85825 0.66360 0.40310 0.10962 83 3PY -0.90234 0.89088 -0.85388 -0.44827 -0.17027 84 3PZ -0.17373 -0.58424 0.48318 0.25688 0.09887 85 4XX 0.26909 -0.29449 0.51973 0.10468 -0.94892 86 4YY -0.54267 0.41436 0.68759 0.10705 -0.92296 87 4ZZ 0.15619 -0.26529 0.56501 0.16189 -0.94126 88 4XY 0.19908 0.45348 -0.03735 -0.00843 0.03382 89 4XZ 0.22528 0.00754 -0.09971 -0.09176 -0.00518 90 4YZ 0.13060 0.36207 -0.03806 -0.01089 0.03228 91 7 H 1S -0.02745 0.17644 -0.04236 -0.00214 0.04719 92 2S 0.05899 0.08392 -0.21062 -0.24147 -0.16522 93 8 H 1S 0.02744 -0.17648 0.04236 -0.00226 0.04718 94 2S -0.05900 -0.08395 0.21005 -0.24216 -0.16532 95 9 H 1S -0.01271 -0.25452 0.09240 -0.04841 0.10407 96 2S 0.02708 -0.13758 0.15118 -0.24690 -0.30692 97 10 H 1S 0.01271 0.25452 -0.09251 -0.04817 0.10409 98 2S -0.02707 0.13757 -0.15179 -0.24647 -0.30692 99 11 O 1S -0.00282 0.01658 0.25077 -0.36120 -0.07417 100 2S 0.02250 0.11577 0.34455 -0.45223 -0.03435 101 2PX 0.00048 -0.02438 -0.01818 0.02087 -0.01089 102 2PY -0.01200 -0.21746 -0.21999 0.22019 -0.07787 103 2PZ 0.00479 0.01948 0.01228 -0.01622 0.01298 104 3S 0.00216 0.06868 -3.56547 5.07782 1.10713 105 3PX 0.25795 -0.00813 0.08662 -0.13068 -0.01167 106 3PY 0.00910 -0.01780 0.68376 -1.13599 -0.35517 107 3PZ 0.16526 -0.02326 -0.03924 0.08948 -0.00209 108 4XX -0.07238 0.01281 0.84131 -1.24081 -0.27381 109 4YY 0.01701 0.26989 0.83029 -1.05334 -0.07201 110 4ZZ 0.03265 0.04251 0.83858 -1.22283 -0.26172 111 4XY -0.39547 0.05202 -0.02276 0.03821 0.01146 112 4XZ 0.00126 -0.07788 0.01403 -0.02561 -0.01948 113 4YZ -0.27665 0.00726 -0.00344 -0.01500 -0.00409 114 12 O 1S 0.00283 -0.01657 -0.25165 -0.36061 -0.07417 115 2S -0.02251 -0.11579 -0.34563 -0.45141 -0.03433 116 2PX -0.00048 0.02435 0.01821 0.02081 -0.01088 117 2PY -0.01199 -0.21746 -0.22051 -0.21966 0.07789 118 2PZ -0.00479 -0.01948 -0.01232 -0.01619 0.01298 119 3S -0.00213 -0.06862 3.57771 5.06930 1.10699 120 3PX -0.25797 0.00810 -0.08685 -0.13038 -0.01165 121 3PY 0.00914 -0.01779 0.68652 1.13442 0.35517 122 3PZ -0.16526 0.02326 0.03945 0.08938 -0.00209 123 4XX 0.07232 -0.01278 -0.84432 -1.23883 -0.27379 124 4YY -0.01693 -0.26989 -0.83282 -1.05133 -0.07196 125 4ZZ -0.03264 -0.04250 -0.84154 -1.22085 -0.26170 126 4XY -0.39549 0.05197 -0.02285 -0.03815 -0.01145 127 4XZ -0.00129 0.07787 -0.01409 -0.02557 -0.01948 128 4YZ -0.27664 0.00726 -0.00341 0.01501 0.00409 129 13 C 1S 0.00000 0.00000 0.00006 0.04834 0.01794 130 2S 0.00001 0.00000 -0.00022 -0.15098 0.00916 131 2PX 0.00000 0.00000 0.00001 0.00591 0.01910 132 2PY -0.01448 -0.01027 0.04841 -0.00006 -0.00001 133 2PZ 0.00000 0.00000 0.00007 0.05944 -0.03342 134 3S -0.00001 0.00002 -0.00071 -0.53041 -0.33159 135 3PX 0.00000 -0.00001 -0.00008 -0.11303 0.10899 136 3PY -0.03661 -0.03980 0.07642 -0.00010 -0.00002 137 3PZ 0.00000 -0.00002 -0.00018 -0.17085 0.40783 138 4XX 0.00000 0.00000 0.00022 0.15897 0.05135 139 4YY 0.00000 0.00000 0.00014 0.10114 0.03519 140 4ZZ 0.00000 0.00000 0.00020 0.14501 0.01647 141 4XY 0.00738 0.00715 0.00999 -0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00522 -0.03873 143 4YZ 0.00125 -0.01656 -0.04469 0.00006 0.00000 144 14 H 1S 0.00000 0.00000 -0.00008 -0.06406 0.08037 145 2S 0.00000 0.00001 0.00039 0.34130 -0.29981 146 15 H 1S 0.00000 0.00000 0.00003 0.02074 -0.02251 147 2S 0.00000 0.00000 0.00017 0.13077 -0.09861 148 16 C 1S -0.00636 -0.01704 -0.06049 0.05865 0.00152 149 2S -0.00493 -0.00447 0.49571 -0.44137 -0.04557 150 2PX 0.02200 0.01379 0.03220 -0.06952 -0.01668 151 2PY 0.01992 0.01426 0.01829 -0.01943 -0.00621 152 2PZ -0.00433 -0.02555 0.01065 -0.02556 -0.00567 153 3S 0.04320 0.44524 0.14049 -0.23851 0.23541 154 3PX 0.00097 -0.06251 -0.33401 0.25927 -0.04871 155 3PY -0.19720 -0.29881 -0.05771 0.05513 -0.26498 156 3PZ 0.01457 -0.09935 -0.09278 0.12853 0.02389 157 4XX -0.00908 -0.00190 -0.27862 0.26526 0.03745 158 4YY -0.02011 -0.03898 -0.27903 0.26096 0.02948 159 4ZZ -0.00825 -0.04276 -0.23766 0.23295 0.01114 160 4XY -0.03607 -0.01335 0.02003 0.00760 0.00995 161 4XZ -0.01423 -0.01849 0.03331 0.01439 0.04702 162 4YZ 0.00236 0.02012 0.00610 0.01102 -0.00382 163 17 H 1S 0.02989 0.01885 0.06596 -0.05353 0.02268 164 2S 0.07306 0.09196 -0.02146 0.03921 0.08212 165 18 C 1S -0.00384 -0.00040 -0.00945 -0.05510 -0.05202 166 2S -0.06349 0.09078 0.03865 0.36384 0.36521 167 2PX 0.00126 0.00480 0.00185 -0.01727 -0.02200 168 2PY 0.00282 0.00846 0.00603 -0.01977 -0.03136 169 2PZ 0.00574 -0.00527 0.01910 -0.02088 -0.01905 170 3S 0.08791 -0.50292 -0.14289 0.35496 0.03351 171 3PX 0.05546 -0.21451 -0.06165 0.05272 -0.06618 172 3PY 0.03813 0.14058 -0.08551 0.05170 0.05505 173 3PZ -0.03046 -0.12497 -0.15917 0.07782 -0.04082 174 4XX 0.03121 -0.02141 -0.01666 -0.24864 -0.23501 175 4YY -0.01087 -0.02505 -0.02840 -0.19516 -0.19146 176 4ZZ -0.00057 -0.02100 -0.03209 -0.22147 -0.20912 177 4XY -0.01572 0.00615 -0.00893 -0.01543 -0.00323 178 4XZ 0.01562 -0.01532 0.00955 -0.01452 -0.01454 179 4YZ 0.00224 0.00082 0.00130 -0.00641 -0.00945 180 19 H 1S -0.02010 0.00623 -0.00354 0.01343 0.01456 181 2S -0.01247 -0.06724 -0.02595 -0.02947 -0.06391 182 20 C 1S 0.00636 0.01704 0.06063 0.05849 0.00152 183 2S 0.00494 0.00451 -0.49681 -0.44011 -0.04554 184 2PX -0.02200 -0.01378 -0.03237 -0.06944 -0.01667 185 2PY 0.01992 0.01427 0.01833 0.01939 0.00621 186 2PZ 0.00433 0.02554 -0.01071 -0.02553 -0.00567 187 3S -0.04317 -0.44535 -0.14095 -0.23824 0.23533 188 3PX -0.00099 0.06248 0.33458 0.25847 -0.04869 189 3PY -0.19720 -0.29886 -0.05776 -0.05512 0.26491 190 3PZ -0.01455 0.09940 0.09309 0.12831 0.02387 191 4XX 0.00907 0.00189 0.27927 0.26455 0.03743 192 4YY 0.02011 0.03897 0.27965 0.26026 0.02947 193 4ZZ 0.00825 0.04275 0.23824 0.23235 0.01113 194 4XY -0.03606 -0.01335 0.02001 -0.00765 -0.00995 195 4XZ 0.01423 0.01849 -0.03327 0.01447 0.04702 196 4YZ 0.00236 0.02012 0.00607 -0.01104 0.00382 197 21 H 1S -0.02990 -0.01885 -0.06608 -0.05337 0.02268 198 2S -0.07307 -0.09197 0.02157 0.03911 0.08210 199 22 C 1S 0.00384 0.00040 0.00931 -0.05513 -0.05201 200 2S 0.06351 -0.09078 -0.03768 0.36392 0.36512 201 2PX -0.00126 -0.00479 -0.00190 -0.01727 -0.02200 202 2PY 0.00282 0.00846 0.00609 0.01976 0.03137 203 2PZ -0.00574 0.00528 -0.01916 -0.02083 -0.01905 204 3S -0.08791 0.50299 0.14370 0.35476 0.03361 205 3PX -0.05547 0.21456 0.06173 0.05262 -0.06615 206 3PY 0.03812 0.14055 -0.08565 -0.05143 -0.05497 207 3PZ 0.03045 0.12497 0.15934 0.07747 -0.04078 208 4XX -0.03122 0.02141 0.01601 -0.24868 -0.23497 209 4YY 0.01086 0.02504 0.02788 -0.19522 -0.19141 210 4ZZ 0.00057 0.02099 0.03151 -0.22154 -0.20908 211 4XY -0.01572 0.00615 -0.00889 0.01546 0.00324 212 4XZ -0.01562 0.01532 -0.00959 -0.01449 -0.01453 213 4YZ 0.00224 0.00082 0.00132 0.00641 0.00945 214 23 H 1S 0.02010 -0.00623 0.00358 0.01342 0.01456 215 2S 0.01246 0.06724 0.02586 -0.02952 -0.06388 206 207 208 209 210 V V V V V Eigenvalues -- 4.16794 4.22066 4.31877 4.35931 4.36359 1 1 C 1S -0.04063 -0.07431 -0.01509 0.18503 0.09866 2 2S 0.36603 0.32875 0.21541 -1.02230 -0.06232 3 2PX -0.03334 -0.06085 -0.05099 0.03422 -0.00200 4 2PY 0.00926 0.04111 0.01778 -0.05733 -0.08858 5 2PZ -0.03716 -0.02743 -0.02200 0.03082 -0.03561 6 3S 0.17210 -0.00090 -0.70765 -0.67232 1.50306 7 3PX 0.16202 -0.03821 0.37141 -0.13063 0.17998 8 3PY -0.46531 0.72967 -0.14863 -0.42872 -2.52415 9 3PZ 0.10584 0.01313 0.24038 -0.13328 -0.17942 10 4XX -0.20722 -0.23028 -0.11003 0.72708 0.11047 11 4YY -0.22576 -0.28213 -0.12937 0.83493 0.33562 12 4ZZ -0.19132 -0.23897 -0.09108 0.68219 0.17351 13 4XY -0.04912 -0.06986 -0.04913 0.04154 -0.05682 14 4XZ -0.02444 -0.00186 -0.05497 0.04769 -0.09848 15 4YZ -0.04820 -0.04937 -0.04186 0.07272 -0.01848 16 2 C 1S -0.12206 -0.14475 -0.09341 0.10590 0.08440 17 2S 0.69450 0.93596 0.60033 -0.30290 -0.59512 18 2PX -0.02745 0.04418 -0.02193 -0.03258 0.04079 19 2PY 0.01661 0.04558 -0.05588 0.02490 0.10628 20 2PZ -0.02605 -0.01080 -0.02684 0.02874 -0.01048 21 3S 0.53696 0.24327 0.74222 -0.48132 0.73079 22 3PX 0.26537 -0.24684 0.75811 0.16264 0.14890 23 3PY -0.02113 -0.12675 -0.07649 0.04516 0.71164 24 3PZ 0.15700 -0.17635 0.26972 -0.15465 0.41221 25 4XX -0.46121 -0.58286 -0.38090 0.29784 0.34207 26 4YY -0.41266 -0.51330 -0.39748 0.28564 0.44485 27 4ZZ -0.46435 -0.59236 -0.40156 0.32192 0.33710 28 4XY -0.01558 0.00926 -0.01438 0.05576 0.01693 29 4XZ 0.04785 0.00075 0.05184 0.01678 0.01855 30 4YZ -0.03083 0.00251 -0.03151 0.03633 0.03516 31 3 C 1S -0.12205 -0.14476 0.09340 0.10579 -0.08453 32 2S 0.69448 0.93598 -0.60027 -0.30223 0.59550 33 2PX -0.02745 0.04417 0.02193 -0.03263 -0.04074 34 2PY -0.01661 -0.04558 -0.05588 -0.02476 0.10630 35 2PZ -0.02605 -0.01081 0.02684 0.02875 0.01044 36 3S 0.53691 0.24339 -0.74222 -0.48194 -0.73007 37 3PX 0.26533 -0.24677 -0.75814 0.16262 -0.14902 38 3PY 0.02109 0.12686 -0.07644 -0.04444 0.71177 39 3PZ 0.15697 -0.17625 -0.26973 -0.15501 -0.41201 40 4XX -0.46121 -0.58288 0.38087 0.29744 -0.34245 41 4YY -0.41263 -0.51333 0.39744 0.28514 -0.44522 42 4ZZ -0.46433 -0.59238 0.40150 0.32150 -0.33752 43 4XY 0.01559 -0.00925 -0.01438 -0.05573 0.01698 44 4XZ 0.04785 0.00075 -0.05183 0.01676 -0.01856 45 4YZ 0.03082 -0.00251 -0.03151 -0.03628 0.03521 46 4 C 1S -0.04062 -0.07432 0.01508 0.18490 -0.09889 47 2S 0.36597 0.32878 -0.21535 -1.02211 0.06361 48 2PX -0.03335 -0.06085 0.05099 0.03423 0.00195 49 2PY -0.00926 -0.04111 0.01777 0.05721 -0.08865 50 2PZ -0.03716 -0.02743 0.02200 0.03087 0.03557 51 3S 0.17210 -0.00104 0.70772 -0.67448 -1.50226 52 3PX 0.16204 -0.03816 -0.37143 -0.13080 -0.17998 53 3PY 0.46525 -0.72974 -0.14864 0.42570 -2.52473 54 3PZ 0.10582 0.01319 -0.24041 -0.13307 0.17965 55 4XX -0.20717 -0.23029 0.10998 0.72687 -0.11140 56 4YY -0.22572 -0.28217 0.12933 0.83444 -0.33667 57 4ZZ -0.19129 -0.23898 0.09103 0.68192 -0.17437 58 4XY 0.04913 0.06985 -0.04912 -0.04161 -0.05680 59 4XZ -0.02444 -0.00185 0.05497 0.04779 0.09842 60 4YZ 0.04820 0.04938 -0.04186 -0.07275 -0.01839 61 5 C 1S 0.13137 0.08483 -0.12995 -0.16764 -0.22022 62 2S -0.85592 -0.47344 0.80184 0.88288 1.27242 63 2PX -0.04111 -0.03980 0.02970 0.09180 0.04320 64 2PY 0.05916 0.01149 0.10962 -0.04452 0.23945 65 2PZ -0.02825 -0.03084 0.02432 0.05074 0.02759 66 3S -0.40667 -0.34817 0.53387 0.89542 0.23040 67 3PX -0.01902 0.17506 0.02158 -0.27662 0.32593 68 3PY -0.12893 0.13353 0.11815 -0.00488 0.47896 69 3PZ -0.02137 0.13686 -0.00281 -0.15160 0.17875 70 4XX 0.53749 0.33794 -0.51947 -0.65576 -0.84760 71 4YY 0.48892 0.29744 -0.67387 -0.58679 -1.10342 72 4ZZ 0.53247 0.33729 -0.50242 -0.67278 -0.81596 73 4XY -0.01664 -0.02625 0.03744 0.05300 -0.00051 74 4XZ 0.02628 -0.00345 -0.02837 -0.02978 -0.03079 75 4YZ -0.01524 -0.02013 0.02558 0.04115 0.01299 76 6 C 1S 0.13135 0.08484 0.12995 -0.16736 0.22042 77 2S -0.85585 -0.47349 -0.80185 0.88131 -1.27344 78 2PX -0.04111 -0.03980 -0.02970 0.09175 -0.04329 79 2PY -0.05917 -0.01148 0.10963 0.04482 0.23940 80 2PZ -0.02825 -0.03084 -0.02431 0.05071 -0.02764 81 3S -0.40658 -0.34815 -0.53387 0.89485 -0.23155 82 3PX -0.01901 0.17502 -0.02157 -0.27693 -0.32553 83 3PY 0.12897 -0.13358 0.11814 0.00541 0.47900 84 3PZ -0.02139 0.13682 0.00282 -0.15175 -0.17853 85 4XX 0.53745 0.33797 0.51948 -0.65471 0.84836 86 4YY 0.48886 0.29748 0.67387 -0.58541 1.10411 87 4ZZ 0.53243 0.33731 0.50243 -0.67175 0.81675 88 4XY 0.01664 0.02625 0.03745 -0.05301 -0.00043 89 4XZ 0.02628 -0.00345 0.02837 -0.02976 0.03082 90 4YZ 0.01523 0.02013 0.02559 -0.04113 0.01306 91 7 H 1S 0.07970 0.01505 0.12105 -0.03007 -0.02284 92 2S -0.04662 -0.22282 0.00169 0.08325 0.26387 93 8 H 1S 0.07969 0.01505 -0.12105 -0.03002 0.02288 94 2S -0.04662 -0.22280 -0.00171 0.08301 -0.26401 95 9 H 1S -0.04097 -0.04292 0.03033 0.05084 0.04897 96 2S 0.13739 -0.04227 -0.14296 -0.03784 -0.35964 97 10 H 1S -0.04096 -0.04293 -0.03033 0.05077 -0.04902 98 2S 0.13738 -0.04226 0.14296 -0.03742 0.35968 99 11 O 1S 0.05918 -0.07903 0.01600 0.01089 -0.30446 100 2S 0.08963 -0.11447 0.04283 0.01878 -0.51083 101 2PX -0.00734 -0.00368 -0.00594 0.01558 0.01004 102 2PY -0.05040 0.00026 0.00320 0.09346 0.07424 103 2PZ 0.00333 -0.00745 -0.00252 -0.00563 -0.00505 104 3S -0.87768 1.25397 -0.27757 -0.33115 5.00703 105 3PX 0.00830 -0.03614 0.07994 0.02361 -0.12896 106 3PY 0.17510 -0.32622 0.12717 0.19569 -1.29187 107 3PZ -0.03365 0.04247 0.02909 0.00601 0.09089 108 4XX 0.20369 -0.27242 0.05341 0.05062 -1.06682 109 4YY 0.19354 -0.17146 0.00471 -0.12050 -0.70801 110 4ZZ 0.19299 -0.27029 0.06974 0.05354 -1.03679 111 4XY 0.00057 0.02197 -0.02747 -0.02160 0.03678 112 4XZ 0.00519 -0.00767 -0.00318 -0.01444 -0.04702 113 4YZ 0.00818 -0.00957 -0.00395 0.00335 -0.02245 114 12 O 1S 0.05919 -0.07902 -0.01600 0.01128 0.30445 115 2S 0.08964 -0.11445 -0.04282 0.01943 0.51080 116 2PX -0.00734 -0.00368 0.00594 0.01556 -0.01005 117 2PY 0.05041 -0.00026 0.00321 -0.09337 0.07436 118 2PZ 0.00333 -0.00745 0.00251 -0.00562 0.00505 119 3S -0.87777 1.25378 0.27757 -0.33748 -5.00653 120 3PX 0.00828 -0.03608 -0.07993 0.02377 0.12879 121 3PY -0.17511 0.32618 0.12718 -0.19735 -1.29162 122 3PZ -0.03365 0.04247 -0.02908 0.00589 -0.09088 123 4XX 0.20370 -0.27238 -0.05342 0.05198 1.06675 124 4YY 0.19357 -0.17144 -0.00470 -0.11962 0.70815 125 4ZZ 0.19302 -0.27024 -0.06974 0.05487 1.03670 126 4XY -0.00057 -0.02195 -0.02746 0.02163 0.03671 127 4XZ 0.00519 -0.00766 0.00318 -0.01438 0.04704 128 4YZ -0.00818 0.00957 -0.00395 -0.00338 -0.02245 129 13 C 1S -0.06919 -0.27725 -0.00001 -0.26601 0.00017 130 2S 0.61099 1.49939 0.00007 1.26713 -0.00082 131 2PX -0.00019 0.04558 0.00000 -0.04091 0.00003 132 2PY 0.00000 0.00000 -0.03137 0.00002 0.01335 133 2PZ -0.01295 0.04052 0.00000 0.06023 -0.00004 134 3S -0.24717 1.08345 -0.00001 1.16328 -0.00072 135 3PX 0.11617 -0.25612 0.00003 0.32462 -0.00025 136 3PY -0.00002 0.00001 0.16532 -0.00015 -0.21239 137 3PZ 0.23888 0.01182 0.00004 0.00468 0.00002 138 4XX -0.34544 -1.04880 -0.00004 -0.98052 0.00063 139 4YY -0.24281 -1.02000 -0.00004 -0.91443 0.00059 140 4ZZ -0.32831 -1.02444 -0.00005 -0.95480 0.00062 141 4XY 0.00000 0.00000 0.06600 -0.00001 -0.02073 142 4XZ -0.00509 0.05806 0.00000 0.03080 -0.00002 143 4YZ -0.00001 0.00000 0.09211 0.00002 0.04299 144 14 H 1S 0.04458 0.08362 0.00001 0.07887 -0.00004 145 2S -0.05019 -0.08486 -0.00003 -0.58419 0.00037 146 15 H 1S 0.08178 0.05762 0.00001 0.09901 -0.00007 147 2S -0.13490 -0.36130 -0.00002 -0.18302 0.00011 148 16 C 1S -0.09387 -0.10989 0.22412 -0.17314 -0.00316 149 2S 0.52399 0.59335 -0.94604 0.74624 -0.07010 150 2PX -0.06636 0.07421 0.07050 -0.00736 -0.03628 151 2PY -0.01830 0.02099 -0.06018 0.02786 -0.02404 152 2PZ -0.02240 0.08377 -0.00660 0.04912 -0.00870 153 3S 0.32481 0.57223 -1.14169 0.85754 -0.07050 154 3PX -0.04815 -0.14696 -0.04858 0.00189 0.23590 155 3PY -0.17534 -0.16991 0.43661 -0.16587 0.06316 156 3PZ 0.02103 -0.13362 0.17106 -0.17349 0.13484 157 4XX -0.27045 -0.50007 0.75257 -0.59053 0.03024 158 4YY -0.35765 -0.34926 0.74106 -0.59789 0.03291 159 4ZZ -0.29465 -0.42377 0.77251 -0.56579 0.00793 160 4XY 0.04016 -0.07455 -0.03221 -0.02830 0.00582 161 4XZ 0.09417 -0.02815 -0.07404 -0.01500 0.02226 162 4YZ -0.01580 -0.11700 -0.05898 -0.09766 0.00450 163 17 H 1S 0.07395 0.06459 -0.07120 0.07772 -0.03467 164 2S -0.03479 -0.02116 0.00758 -0.10801 0.00782 165 18 C 1S -0.26182 0.20220 0.24067 -0.05906 -0.08110 166 2S 1.63575 -1.03774 -1.29027 0.40354 0.43834 167 2PX -0.05753 0.10278 0.03585 0.02108 -0.01941 168 2PY -0.05861 0.02841 -0.17011 0.00745 0.05114 169 2PZ -0.01669 0.05573 -0.00832 0.03194 -0.01509 170 3S 0.58955 -0.93450 -1.17373 -0.13771 0.80520 171 3PX 0.02325 -0.28888 -0.06146 -0.11036 0.17132 172 3PY 0.02812 0.08068 0.35065 -0.00081 -0.15623 173 3PZ -0.04064 -0.18175 0.02931 -0.08944 0.15169 174 4XX -1.03055 0.79137 0.85901 -0.19622 -0.30974 175 4YY -0.92937 0.66538 1.07891 -0.22631 -0.36408 176 4ZZ -1.03144 0.78544 0.87029 -0.21916 -0.30350 177 4XY 0.01185 0.03250 -0.00463 0.04936 -0.00202 178 4XZ -0.02432 0.03458 -0.04066 0.01807 -0.00602 179 4YZ 0.00478 0.03112 -0.03726 0.04722 0.00256 180 19 H 1S 0.12138 -0.08854 -0.08853 0.05258 0.03400 181 2S -0.21759 0.06030 0.15159 -0.08835 -0.00127 182 20 C 1S -0.09385 -0.10989 -0.22414 -0.17311 0.00339 183 2S 0.52388 0.59327 0.94613 0.74620 0.06913 184 2PX -0.06635 0.07422 -0.07051 -0.00732 0.03628 185 2PY 0.01831 -0.02100 -0.06018 -0.02788 -0.02400 186 2PZ -0.02240 0.08377 0.00660 0.04912 0.00863 187 3S 0.32467 0.57235 1.14176 0.85752 0.06929 188 3PX -0.04815 -0.14696 0.04858 0.00161 -0.23586 189 3PY 0.17530 0.16998 0.43670 0.16597 0.06293 190 3PZ 0.02103 -0.13366 -0.17107 -0.17364 -0.13462 191 4XX -0.27037 -0.50003 -0.75261 -0.59047 -0.02946 192 4YY -0.35757 -0.34924 -0.74111 -0.59785 -0.03212 193 4ZZ -0.29457 -0.42375 -0.77256 -0.56572 -0.00719 194 4XY -0.04017 0.07456 -0.03221 0.02831 0.00578 195 4XZ 0.09416 -0.02814 0.07405 -0.01502 -0.02224 196 4YZ 0.01580 0.11700 -0.05897 0.09768 0.00438 197 21 H 1S 0.07395 0.06459 0.07123 0.07777 0.03457 198 2S -0.03478 -0.02114 -0.00754 -0.10799 -0.00767 199 22 C 1S -0.26180 0.20221 -0.24070 -0.05896 0.08116 200 2S 1.63559 -1.03774 1.29042 0.40305 -0.43878 201 2PX -0.05752 0.10278 -0.03587 0.02111 0.01938 202 2PY 0.05864 -0.02842 -0.17011 -0.00739 0.05115 203 2PZ -0.01670 0.05573 0.00832 0.03195 0.01505 204 3S 0.58952 -0.93467 1.17376 -0.13877 -0.80491 205 3PX 0.02327 -0.28897 0.06148 -0.11060 -0.17116 206 3PY -0.02811 -0.08071 0.35063 0.00055 -0.15623 207 3PZ -0.04061 -0.18179 -0.02934 -0.08963 -0.15154 208 4XX -1.03047 0.79138 -0.85911 -0.19586 0.30993 209 4YY -0.92925 0.66540 -1.07899 -0.22588 0.36432 210 4ZZ -1.03135 0.78545 -0.87038 -0.21880 0.30372 211 4XY -0.01183 -0.03251 -0.00466 -0.04936 -0.00195 212 4XZ -0.02432 0.03458 0.04065 0.01806 0.00600 213 4YZ -0.00478 -0.03112 -0.03725 -0.04721 0.00262 214 23 H 1S 0.12137 -0.08854 0.08854 0.05254 -0.03406 215 2S -0.21755 0.06027 -0.15162 -0.08837 0.00138 211 212 213 214 215 V V V V V Eigenvalues -- 4.46113 4.52090 4.63742 4.64168 4.90997 1 1 C 1S -0.15599 -0.11106 0.13824 -0.18232 0.24145 2 2S 0.65390 0.47745 -0.70795 0.66577 -0.60884 3 2PX -0.05189 0.01940 -0.03536 0.01287 0.02582 4 2PY 0.05170 0.03288 -0.00783 0.08967 -0.06985 5 2PZ -0.03792 0.02412 0.01344 0.03967 -0.03053 6 3S 0.20398 0.46909 -0.32875 0.14853 -2.53048 7 3PX 0.24251 -0.25772 -0.39881 -0.56015 0.94539 8 3PY 1.11912 0.75461 -0.05948 2.28871 -4.08714 9 3PZ 0.25386 -0.05450 -0.27865 -0.07662 0.06140 10 4XX -0.51275 -0.41956 0.56563 -0.64969 0.77686 11 4YY -0.64484 -0.46101 0.63517 -0.76372 0.89849 12 4ZZ -0.52049 -0.40710 0.51163 -0.59915 0.76166 13 4XY -0.06799 0.04270 -0.00515 0.06827 -0.04108 14 4XZ 0.00204 -0.07392 0.04264 -0.10860 0.12528 15 4YZ -0.08448 0.01440 0.04701 0.03563 -0.03082 16 2 C 1S -0.23435 0.14536 0.08825 0.24830 -0.32897 17 2S 0.96481 -0.71741 0.14230 -0.80381 0.76417 18 2PX 0.02920 0.02036 0.02155 0.04215 -0.00617 19 2PY -0.13073 0.00382 0.01847 -0.00205 -0.05135 20 2PZ -0.03908 0.08228 0.03257 0.09543 -0.12816 21 3S 1.77697 -0.81488 -1.82283 -2.17187 7.43340 22 3PX -0.34014 -0.27647 -0.09490 -0.33618 1.29505 23 3PY 0.13440 -0.11836 -0.10410 -0.09875 1.72127 24 3PZ 0.06090 -0.28563 -0.75436 -0.65072 1.94904 25 4XX -0.77562 0.60003 0.09120 0.82364 -0.99538 26 4YY -0.95880 0.49053 0.22224 0.77717 -1.24259 27 4ZZ -0.81198 0.56037 0.16006 0.86766 -1.01588 28 4XY -0.05096 -0.02563 0.05673 -0.09706 0.09925 29 4XZ 0.02074 0.00005 -0.00105 0.05536 -0.02057 30 4YZ 0.01849 -0.01874 0.02133 -0.01294 0.10699 31 3 C 1S 0.23436 0.14536 -0.08776 0.24846 0.32896 32 2S -0.96485 -0.71742 -0.14392 -0.80345 -0.76417 33 2PX -0.02923 0.02036 -0.02146 0.04220 0.00617 34 2PY -0.13072 -0.00382 0.01847 0.00201 -0.05136 35 2PZ 0.03909 0.08229 -0.03237 0.09550 0.12816 36 3S -1.77705 -0.81502 1.81864 -2.17546 -7.43327 37 3PX 0.34020 -0.27652 0.09423 -0.33640 -1.29487 38 3PY 0.13435 0.11842 -0.10389 0.09907 1.72152 39 3PZ -0.06092 -0.28569 0.75308 -0.65227 -1.94909 40 4XX 0.77564 0.60006 -0.08956 0.82378 0.99538 41 4YY 0.95884 0.49056 -0.22071 0.77753 1.24257 42 4ZZ 0.81202 0.56039 -0.15833 0.86794 1.01585 43 4XY -0.05093 0.02562 0.05691 0.09693 0.09928 44 4XZ -0.02074 0.00006 0.00116 0.05535 0.02058 45 4YZ 0.01849 0.01874 0.02134 0.01290 0.10700 46 4 C 1S 0.15600 -0.11106 -0.13859 -0.18204 -0.24146 47 2S -0.65395 0.47744 0.70926 0.66436 0.60886 48 2PX 0.05190 0.01939 0.03538 0.01279 -0.02583 49 2PY 0.05170 -0.03288 -0.00801 -0.08965 -0.06985 50 2PZ 0.03792 0.02413 -0.01336 0.03970 0.03053 51 3S -0.20404 0.46918 0.32900 0.14788 2.53037 52 3PX -0.24242 -0.25777 0.39774 -0.56113 -0.94562 53 3PY 1.11916 -0.75468 -0.06395 -2.28853 -4.08744 54 3PZ -0.25388 -0.05451 0.27854 -0.07717 -0.06134 55 4XX 0.51278 -0.41956 -0.56690 -0.64857 -0.77690 56 4YY 0.64490 -0.46100 -0.63667 -0.76244 -0.89853 57 4ZZ 0.52053 -0.40710 -0.51280 -0.59813 -0.76170 58 4XY -0.06798 -0.04271 -0.00530 -0.06826 -0.04109 59 4XZ -0.00205 -0.07392 -0.04285 -0.10851 -0.12529 60 4YZ -0.08448 -0.01439 0.04694 -0.03571 -0.03080 61 5 C 1S -0.12649 0.01863 0.09891 0.05024 0.09473 62 2S 0.64764 -0.15542 -0.49890 -0.22865 -0.30579 63 2PX 0.04405 -0.01515 -0.04687 -0.02658 -0.01688 64 2PY 0.05986 0.01434 -0.05229 -0.00677 -0.03531 65 2PZ 0.03738 -0.01997 -0.03375 -0.02887 -0.00929 66 3S 1.78087 -0.11500 -1.05086 -0.31629 -3.96170 67 3PX -0.48775 0.11230 0.30805 0.38918 1.29646 68 3PY -0.36959 0.12258 -0.05271 0.46045 1.82114 69 3PZ -0.36031 0.09459 0.21104 0.26347 0.83446 70 4XX -0.49181 0.09784 0.38398 0.19152 0.30799 71 4YY -0.59817 0.10099 0.49214 0.20211 0.43315 72 4ZZ -0.48272 0.08555 0.38126 0.19448 0.31789 73 4XY 0.07477 -0.02879 -0.06612 -0.05440 -0.08892 74 4XZ -0.03891 0.01521 0.04423 -0.00207 0.02775 75 4YZ 0.04935 -0.02870 -0.04563 -0.05773 -0.08403 76 6 C 1S 0.12648 0.01863 -0.09881 0.05044 -0.09472 77 2S -0.64763 -0.15543 0.49846 -0.22963 0.30579 78 2PX -0.04404 -0.01515 0.04682 -0.02668 0.01688 79 2PY 0.05987 -0.01434 -0.05229 0.00687 -0.03530 80 2PZ -0.03737 -0.01997 0.03368 -0.02893 0.00929 81 3S -1.78082 -0.11489 1.05023 -0.31844 3.96152 82 3PX 0.48771 0.11224 -0.30730 0.38978 -1.29626 83 3PY -0.36964 -0.12255 -0.05356 -0.46043 1.82124 84 3PZ 0.36027 0.09454 -0.21052 0.26390 -0.83428 85 4XX 0.49180 0.09785 -0.38361 0.19230 -0.30798 86 4YY 0.59815 0.10099 -0.49173 0.20308 -0.43312 87 4ZZ 0.48271 0.08555 -0.38088 0.19523 -0.31788 88 4XY 0.07477 0.02879 -0.06602 0.05454 -0.08893 89 4XZ 0.03892 0.01521 -0.04424 -0.00199 -0.02777 90 4YZ 0.04935 0.02870 -0.04552 0.05782 -0.08402 91 7 H 1S -0.03242 -0.06877 0.00159 -0.06558 0.02910 92 2S -0.25116 -0.03529 -0.03825 0.09355 0.22489 93 8 H 1S 0.03243 -0.06877 -0.00174 -0.06558 -0.02911 94 2S 0.25118 -0.03531 0.03842 0.09340 -0.22497 95 9 H 1S 0.04382 -0.02025 -0.01815 -0.05718 -0.09617 96 2S 0.04778 -0.05539 0.02754 -0.19898 -0.43617 97 10 H 1S -0.04382 -0.02025 0.01804 -0.05721 0.09617 98 2S -0.04778 -0.05538 -0.02793 -0.19895 0.43614 99 11 O 1S 0.10050 -0.05303 0.01011 -0.20709 -0.21768 100 2S 0.17868 -0.11595 0.02622 -0.47079 -0.56843 101 2PX -0.00016 -0.00399 -0.00929 0.00500 -0.00528 102 2PY 0.03554 -0.02388 -0.08073 0.01084 -0.00401 103 2PZ -0.00170 -0.00118 0.00950 0.00349 0.00332 104 3S -1.75535 0.99287 -0.07345 3.76361 4.44000 105 3PX 0.11514 0.01658 -0.04002 -0.05537 -0.01543 106 3PY 0.51445 -0.32064 -0.07911 -1.08353 -1.17570 107 3PZ 0.00240 0.04893 -0.04695 0.11306 0.13596 108 4XX 0.35608 -0.19253 0.01384 -0.71848 -0.73554 109 4YY 0.14484 -0.04160 0.15190 -0.36026 -0.37803 110 4ZZ 0.35382 -0.19574 0.02171 -0.73684 -0.75730 111 4XY -0.04209 -0.00119 0.00928 0.02470 0.02302 112 4XZ 0.00689 0.01164 0.00922 0.01532 0.01430 113 4YZ -0.00205 -0.02528 0.00500 -0.05352 -0.05480 114 12 O 1S -0.10050 -0.05303 -0.01051 -0.20707 0.21765 115 2S -0.17869 -0.11594 -0.02714 -0.47074 0.56835 116 2PX 0.00016 -0.00399 0.00930 0.00498 0.00529 117 2PY 0.03553 0.02388 -0.08075 -0.01068 -0.00402 118 2PZ 0.00170 -0.00118 -0.00949 0.00351 -0.00332 119 3S 1.75536 0.99282 0.08075 3.76348 -4.43943 120 3PX -0.11509 0.01661 0.03991 -0.05535 0.01527 121 3PY 0.51445 0.32063 -0.07701 1.08370 -1.17556 122 3PZ -0.00240 0.04893 0.04716 0.11295 -0.13593 123 4XX -0.35609 -0.19252 -0.01523 -0.71845 0.73544 124 4YY -0.14485 -0.04159 -0.15259 -0.35996 0.37796 125 4ZZ -0.35382 -0.19574 -0.02314 -0.73680 0.75721 126 4XY -0.04207 0.00121 0.00921 -0.02468 0.02297 127 4XZ -0.00689 0.01164 -0.00919 0.01535 -0.01431 128 4YZ -0.00206 0.02528 0.00511 0.05350 -0.05479 129 13 C 1S 0.00000 -0.33920 0.00005 0.07240 0.00002 130 2S 0.00000 1.64399 -0.00040 -0.47034 -0.00004 131 2PX 0.00000 0.04063 -0.00003 -0.03453 0.00000 132 2PY -0.02253 0.00000 0.04659 -0.00004 -0.06431 133 2PZ 0.00000 0.13303 0.00005 0.04066 -0.00001 134 3S 0.00005 2.93083 -0.00152 -1.67071 -0.00010 135 3PX -0.00003 -0.01182 0.00037 0.34206 -0.00008 136 3PY -0.02123 -0.00002 0.57720 -0.00060 -0.40836 137 3PZ -0.00003 -0.39141 0.00013 0.16481 0.00001 138 4XX -0.00001 -1.23534 0.00020 0.26065 0.00005 139 4YY -0.00001 -1.40058 0.00034 0.40787 0.00005 140 4ZZ -0.00001 -1.28798 0.00027 0.33556 0.00006 141 4XY 0.00101 -0.00001 0.06941 -0.00006 -0.02257 142 4XZ 0.00000 -0.10322 0.00004 0.03479 0.00000 143 4YZ 0.01743 0.00000 0.11827 -0.00012 -0.00748 144 14 H 1S 0.00000 0.02077 -0.00001 -0.00614 0.00000 145 2S 0.00000 -0.48265 0.00006 0.07783 0.00006 146 15 H 1S 0.00000 -0.02115 0.00008 0.07618 0.00000 147 2S 0.00000 -0.25763 0.00022 0.23213 0.00000 148 16 C 1S 0.00474 0.19618 0.33376 -0.21989 -0.12058 149 2S -0.36291 -1.19816 -1.09045 0.81160 -0.08153 150 2PX -0.05001 -0.01169 0.00090 -0.00022 0.01331 151 2PY -0.01562 -0.07544 -0.15976 0.11220 0.06399 152 2PZ -0.03393 -0.00903 -0.06029 0.03433 -0.01114 153 3S -0.04056 -1.62201 -3.76279 2.13242 2.30218 154 3PX 0.26547 -0.07644 0.04140 0.03068 0.11490 155 3PY -0.06052 0.18081 1.27933 -0.64215 -0.96426 156 3PZ -0.06789 -0.17583 0.41891 -0.18906 -0.37730 157 4XX 0.19660 0.81133 1.19248 -0.72401 -0.24229 158 4YY 0.12119 0.89028 1.07246 -0.84099 -0.26671 159 4ZZ 0.12646 0.84829 1.16765 -0.74381 -0.29668 160 4XY 0.01952 -0.02018 0.05772 -0.00769 -0.04330 161 4XZ 0.04990 0.06245 0.10169 -0.06555 -0.07652 162 4YZ 0.04658 -0.07218 -0.00198 0.00575 0.03484 163 17 H 1S -0.03045 -0.03133 -0.06056 0.07652 -0.00695 164 2S 0.02162 0.26658 -0.01101 -0.05070 0.17850 165 18 C 1S -0.21134 -0.04989 -0.14996 -0.00704 0.02773 166 2S 1.07350 0.34118 0.73887 0.09921 -0.08068 167 2PX -0.08358 -0.06490 -0.09856 0.01178 0.00642 168 2PY 0.11815 -0.03222 0.03648 0.00716 0.00543 169 2PZ -0.04527 -0.04581 -0.08777 0.02572 0.00538 170 3S 1.73265 0.38808 3.05022 -0.62997 -1.45361 171 3PX 0.26905 0.06143 0.88988 -0.28448 -0.57525 172 3PY -0.36887 0.04428 -0.66612 0.01252 0.31164 173 3PZ 0.16219 0.02608 0.60527 -0.17210 -0.32688 174 4XX -0.78927 -0.26204 -0.62996 -0.01216 0.09790 175 4YY -0.96754 -0.19497 -0.68072 -0.03877 0.10633 176 4ZZ -0.79367 -0.26066 -0.61513 0.00279 0.10638 177 4XY -0.03063 -0.03877 -0.06670 0.05975 0.01408 178 4XZ -0.03843 -0.09457 -0.12829 0.03472 0.02197 179 4YZ 0.00343 -0.00644 -0.06253 0.04766 0.02884 180 19 H 1S 0.07860 0.02647 0.06487 0.03521 -0.00745 181 2S -0.11611 -0.07969 0.10461 -0.07285 -0.12377 182 20 C 1S -0.00475 0.19620 -0.33420 -0.21923 0.12059 183 2S 0.36291 -1.19822 1.09204 0.80948 0.08154 184 2PX 0.05002 -0.01170 -0.00091 -0.00022 -0.01331 185 2PY -0.01562 0.07544 -0.15999 -0.11188 0.06401 186 2PZ 0.03393 -0.00903 0.06037 0.03422 0.01114 187 3S 0.04063 -1.62214 3.76693 2.12497 -2.30230 188 3PX -0.26544 -0.07644 -0.04130 0.03080 -0.11489 189 3PY -0.06059 -0.18082 1.28069 0.63959 -0.96442 190 3PZ 0.06787 -0.17586 -0.41934 -0.18826 0.37739 191 4XX -0.19663 0.81140 -1.19390 -0.72167 0.24230 192 4YY -0.12119 0.89033 -1.07412 -0.83888 0.26673 193 4ZZ -0.12648 0.84834 -1.16911 -0.74152 0.29668 194 4XY 0.01952 0.02018 0.05775 0.00755 -0.04331 195 4XZ -0.04991 0.06246 -0.10182 -0.06536 0.07652 196 4YZ 0.04658 0.07217 -0.00197 -0.00573 0.03483 197 21 H 1S 0.03042 -0.03133 0.06074 0.07640 0.00692 198 2S -0.02168 0.26660 0.01097 -0.05074 -0.17856 199 22 C 1S 0.21136 -0.04990 0.14995 -0.00733 -0.02772 200 2S -1.07356 0.34119 -0.73862 0.10064 0.08065 201 2PX 0.08360 -0.06491 0.09859 0.01160 -0.00642 202 2PY 0.11814 0.03223 0.03646 -0.00723 0.00543 203 2PZ 0.04527 -0.04581 0.08782 0.02554 -0.00537 204 3S -1.73271 0.38812 -3.05150 -0.62399 1.45375 205 3PX -0.26910 0.06143 -0.89055 -0.28273 0.57536 206 3PY -0.36883 -0.04428 -0.66613 -0.01118 0.31162 207 3PZ -0.16216 0.02609 -0.60560 -0.17089 0.32690 208 4XX 0.78932 -0.26206 0.62991 -0.01339 -0.09789 209 4YY 0.96759 -0.19499 0.68063 -0.04008 -0.10632 210 4ZZ 0.79372 -0.26067 0.61511 0.00160 -0.10638 211 4XY -0.03062 0.03878 -0.06682 -0.05962 0.01408 212 4XZ 0.03844 -0.09458 0.12835 0.03447 -0.02196 213 4YZ 0.00342 0.00645 -0.06264 -0.04754 0.02885 214 23 H 1S -0.07861 0.02647 -0.06480 0.03534 0.00745 215 2S 0.11612 -0.07969 -0.10479 -0.07263 0.12380 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05381 2 2S -0.07109 0.35855 3 2PX 0.00061 -0.00240 0.37724 4 2PY -0.00350 0.00756 -0.01134 0.42606 5 2PZ 0.00102 -0.00365 0.06931 0.00951 0.32857 6 3S -0.14982 0.25478 -0.00259 0.04864 0.00928 7 3PX 0.00725 -0.00851 0.08622 0.01369 -0.04144 8 3PY -0.06048 0.08069 0.01006 -0.00595 0.00088 9 3PZ -0.00431 0.00556 -0.04163 -0.01083 0.12312 10 4XX -0.01269 -0.01195 -0.00171 0.01636 -0.00015 11 4YY -0.01530 -0.00363 0.00015 -0.01793 0.00049 12 4ZZ -0.01103 -0.01541 0.00107 0.01244 0.00106 13 4XY 0.00044 -0.00159 0.00643 0.00245 0.01401 14 4XZ -0.00244 0.00539 -0.00059 0.00722 0.00248 15 4YZ -0.00044 0.00128 0.01374 -0.00041 -0.00341 16 2 C 1S 0.01410 -0.02990 0.05447 -0.03296 0.03101 17 2S -0.02937 0.05355 -0.10874 0.05775 -0.06074 18 2PX -0.05421 0.11390 -0.12921 0.12236 -0.15352 19 2PY 0.03584 -0.08053 0.12702 -0.06355 0.06394 20 2PZ -0.03570 0.07604 -0.15561 0.06849 -0.00962 21 3S 0.02047 -0.00257 -0.15402 0.11317 -0.09140 22 3PX -0.00033 0.01740 -0.06001 0.06879 -0.08585 23 3PY 0.01644 -0.02632 0.06617 0.01882 0.03001 24 3PZ 0.00412 0.00530 -0.06795 0.04958 -0.00431 25 4XX -0.00327 0.00582 0.00285 0.00502 -0.00416 26 4YY 0.00058 -0.00251 0.00197 -0.00972 0.00100 27 4ZZ 0.00008 -0.00132 0.00195 -0.00179 0.00721 28 4XY 0.00438 -0.00858 0.00709 -0.00032 0.00649 29 4XZ -0.00306 0.00632 -0.00403 0.00652 0.00090 30 4YZ 0.00280 -0.00540 0.00729 -0.00063 0.00046 31 3 C 1S -0.00341 0.00908 -0.00899 0.00946 -0.00730 32 2S 0.00781 -0.01887 0.02203 -0.02431 0.01538 33 2PX 0.00169 -0.00917 0.01367 -0.00257 -0.01198 34 2PY -0.01402 0.03691 -0.03561 0.03579 -0.00715 35 2PZ 0.00455 -0.00798 0.01232 -0.01033 0.01887 36 3S -0.00945 -0.00356 0.02400 -0.06830 0.03571 37 3PX -0.00355 -0.00183 0.01022 0.00005 0.00488 38 3PY -0.00138 0.01354 -0.01499 0.04309 -0.00466 39 3PZ -0.00339 0.00363 0.00471 -0.00458 0.01409 40 4XX -0.00021 0.00064 -0.00012 0.00020 -0.00116 41 4YY -0.00053 0.00092 -0.00177 0.00148 -0.00111 42 4ZZ -0.00047 0.00129 -0.00130 0.00002 -0.00051 43 4XY 0.00161 -0.00339 0.00429 -0.00438 0.00538 44 4XZ 0.00006 -0.00011 -0.00058 0.00006 0.00088 45 4YZ 0.00117 -0.00241 0.00579 -0.00215 0.00015 46 4 C 1S -0.00381 0.00605 0.00037 0.00846 0.00061 47 2S 0.00605 -0.01281 -0.00078 -0.02141 0.00137 48 2PX 0.00037 -0.00078 -0.02966 -0.00226 -0.01388 49 2PY -0.00846 0.02141 0.00226 0.02689 0.00062 50 2PZ 0.00061 0.00137 -0.01388 -0.00062 -0.01902 51 3S 0.01987 -0.02794 -0.00220 -0.03218 -0.01690 52 3PX -0.00058 0.00057 -0.01348 0.00049 -0.00442 53 3PY -0.01661 0.02202 0.00289 -0.00780 0.01086 54 3PZ 0.00134 -0.00055 -0.00524 0.00304 -0.00778 55 4XX -0.00036 0.00059 0.00023 -0.00004 0.00076 56 4YY -0.00033 -0.00019 0.00052 -0.00149 -0.00074 57 4ZZ -0.00057 0.00068 -0.00073 -0.00006 0.00025 58 4XY 0.00000 0.00005 0.00175 -0.00017 0.00253 59 4XZ 0.00011 0.00003 -0.00036 0.00019 -0.00002 60 4YZ -0.00019 0.00012 0.00235 0.00067 -0.00075 61 5 C 1S -0.00347 0.00930 0.00841 0.01017 0.00640 62 2S 0.00792 -0.01915 -0.02042 -0.02553 -0.01564 63 2PX -0.00474 0.00997 0.02132 0.01214 -0.00272 64 2PY -0.01413 0.03815 0.02484 0.03902 0.02461 65 2PZ -0.00308 0.00929 -0.00255 0.00519 0.01887 66 3S -0.01350 0.00059 -0.01133 -0.07902 0.00366 67 3PX 0.00469 -0.00188 0.00846 0.00757 -0.00009 68 3PY -0.00010 0.01153 0.00453 0.04059 0.00082 69 3PZ 0.00253 0.00123 0.00296 0.00269 -0.00016 70 4XX -0.00031 0.00102 0.00042 0.00015 0.00105 71 4YY -0.00041 0.00092 0.00184 0.00210 0.00158 72 4ZZ -0.00024 0.00078 0.00065 -0.00005 0.00000 73 4XY -0.00179 0.00367 0.00464 0.00434 0.00604 74 4XZ -0.00004 0.00022 0.00052 0.00063 0.00038 75 4YZ -0.00137 0.00282 0.00599 0.00382 0.00123 76 6 C 1S 0.01366 -0.02700 -0.04817 -0.03450 -0.03791 77 2S -0.02877 0.04998 0.09787 0.06310 0.07829 78 2PX 0.04921 -0.10326 -0.11264 -0.11025 -0.15542 79 2PY 0.03670 -0.08128 -0.11147 -0.07555 -0.09259 80 2PZ 0.03828 -0.07861 -0.15175 -0.09183 -0.03238 81 3S 0.02033 -0.00675 0.12988 0.11505 0.08805 82 3PX -0.00493 -0.00877 -0.04523 -0.06920 -0.07050 83 3PY 0.01843 -0.02641 -0.06746 0.02007 -0.05630 84 3PZ -0.00182 -0.00813 -0.06915 -0.05468 -0.00550 85 4XX -0.00233 0.00390 -0.00529 0.00378 0.00294 86 4YY 0.00018 -0.00194 -0.00090 -0.00945 -0.00071 87 4ZZ -0.00119 0.00138 0.00089 0.00046 -0.00620 88 4XY -0.00425 0.00820 0.00617 0.00135 0.00744 89 4XZ -0.00326 0.00649 0.00256 0.00683 0.00007 90 4YZ -0.00335 0.00643 0.00737 0.00084 0.00206 91 7 H 1S 0.01078 -0.02379 0.03953 -0.01278 0.01908 92 2S 0.01881 -0.03589 0.07197 0.00801 0.04013 93 8 H 1S -0.00725 0.01682 -0.02828 0.01601 -0.00893 94 2S -0.01020 0.02150 -0.04407 0.02424 -0.01716 95 9 H 1S -0.00877 0.01999 0.02590 0.02210 0.02038 96 2S -0.01160 0.02373 0.04198 0.03318 0.03423 97 10 H 1S 0.01124 -0.02469 -0.03847 -0.01482 -0.02903 98 2S 0.02036 -0.03633 -0.07440 0.00999 -0.05440 99 11 O 1S -0.00036 0.00095 -0.00021 -0.00037 0.00027 100 2S -0.00070 0.00008 0.00094 -0.00242 -0.00054 101 2PX 0.00027 -0.00025 -0.00205 -0.00215 0.01485 102 2PY 0.00207 -0.00770 -0.00056 -0.00832 -0.00202 103 2PZ -0.00096 0.00090 0.00949 0.00436 -0.01354 104 3S 0.01007 -0.01475 -0.00051 0.01309 -0.00348 105 3PX -0.00026 0.00055 0.00216 -0.00211 0.01333 106 3PY -0.00089 -0.00136 -0.00026 -0.00895 -0.00173 107 3PZ -0.00059 0.00012 0.00880 0.00315 -0.00844 108 4XX -0.00071 0.00073 0.00024 -0.00113 -0.00005 109 4YY -0.00048 0.00073 -0.00005 -0.00028 0.00036 110 4ZZ -0.00064 0.00056 0.00012 -0.00126 -0.00019 111 4XY 0.00000 0.00007 0.00076 0.00039 -0.00043 112 4XZ -0.00013 0.00025 -0.00009 0.00014 0.00026 113 4YZ 0.00006 -0.00018 -0.00018 -0.00033 0.00119 114 12 O 1S 0.01187 -0.01328 -0.00379 0.04814 0.00348 115 2S -0.02038 0.02305 0.00908 -0.11032 -0.01008 116 2PX 0.00967 -0.01824 0.14980 0.05617 -0.10937 117 2PY -0.10128 0.21849 0.05413 -0.38652 -0.05522 118 2PZ -0.00766 0.01503 -0.11120 -0.05321 0.23610 119 3S -0.01282 -0.03473 -0.00166 -0.02670 0.00705 120 3PX 0.00492 -0.00836 0.07892 0.03095 -0.07880 121 3PY -0.05718 0.11196 0.02858 -0.20309 -0.03004 122 3PZ -0.00424 0.00749 -0.07937 -0.03092 0.13892 123 4XX 0.00412 -0.00509 -0.00274 0.00498 0.00026 124 4YY -0.00903 0.01950 0.00501 -0.02180 -0.00513 125 4ZZ 0.00413 -0.00502 -0.00068 0.00457 0.00212 126 4XY 0.00130 -0.00250 0.01604 0.00452 -0.00318 127 4XZ 0.00009 -0.00028 0.00147 0.00136 -0.00197 128 4YZ -0.00107 0.00185 -0.00315 -0.00399 0.01893 129 13 C 1S -0.00067 0.00190 -0.00290 0.00115 0.00352 130 2S 0.00120 -0.00328 0.00736 -0.00249 -0.00935 131 2PX 0.00310 -0.01031 0.00847 -0.00757 -0.01036 132 2PY -0.00243 0.00517 -0.00850 0.00590 -0.00233 133 2PZ -0.00085 0.00175 -0.00937 0.00000 0.00451 134 3S 0.00203 -0.00260 0.00399 0.00725 -0.00962 135 3PX 0.00194 -0.00688 0.01476 -0.00764 -0.01109 136 3PY -0.00279 0.00539 -0.01123 -0.00088 -0.00688 137 3PZ -0.00282 0.00234 0.00311 0.00145 -0.00593 138 4XX -0.00009 0.00012 -0.00047 0.00004 0.00001 139 4YY -0.00002 -0.00011 0.00074 0.00017 -0.00029 140 4ZZ -0.00012 0.00040 -0.00064 0.00030 0.00018 141 4XY 0.00010 0.00018 0.00032 0.00014 -0.00138 142 4XZ 0.00035 -0.00056 0.00092 -0.00039 -0.00129 143 4YZ 0.00032 -0.00067 0.00041 -0.00043 0.00113 144 14 H 1S 0.00141 -0.00555 0.00414 -0.00423 -0.00531 145 2S 0.00305 -0.00548 -0.00643 -0.00387 0.00516 146 15 H 1S -0.00137 0.00419 -0.00748 0.00264 0.00530 147 2S -0.00018 0.00267 -0.00926 -0.00019 0.01089 148 16 C 1S 0.00056 -0.00120 -0.00080 -0.00124 0.00310 149 2S -0.00121 0.00285 -0.00142 0.00433 -0.00734 150 2PX -0.00340 0.01021 -0.00147 0.01044 -0.02074 151 2PY 0.00124 -0.00432 -0.00079 -0.00491 0.00873 152 2PZ 0.00207 -0.00746 0.00416 -0.00707 0.01612 153 3S -0.00023 -0.00032 0.01434 -0.00282 -0.00300 154 3PX -0.00341 0.00941 -0.00069 0.01262 -0.01882 155 3PY -0.00029 0.00189 -0.01152 0.00821 0.00303 156 3PZ 0.00217 -0.00671 0.00639 -0.00386 0.01383 157 4XX 0.00040 -0.00055 -0.00023 -0.00048 0.00140 158 4YY 0.00013 -0.00020 0.00020 0.00012 -0.00015 159 4ZZ -0.00010 0.00055 -0.00088 0.00081 -0.00069 160 4XY -0.00015 0.00031 -0.00052 0.00018 0.00016 161 4XZ -0.00006 -0.00012 0.00022 -0.00004 -0.00114 162 4YZ 0.00015 -0.00034 0.00016 -0.00031 0.00025 163 17 H 1S 0.00039 -0.00211 0.00090 -0.00202 0.00249 164 2S 0.00145 -0.00499 0.00406 -0.00690 0.00102 165 18 C 1S 0.00004 0.00053 -0.00015 -0.00020 0.00065 166 2S 0.00026 -0.00175 0.00039 -0.00138 -0.00072 167 2PX -0.00269 0.00614 -0.00113 0.00794 -0.02109 168 2PY 0.00121 -0.00087 0.00084 -0.00209 0.00366 169 2PZ 0.00343 -0.00788 -0.00177 -0.00975 0.02452 170 3S -0.00402 0.00576 -0.00490 0.01297 -0.01206 171 3PX -0.00412 0.00882 -0.00493 0.01370 -0.02211 172 3PY 0.00245 -0.00464 0.00493 -0.00706 0.00885 173 3PZ 0.00121 -0.00341 0.00106 -0.00290 0.01179 174 4XX -0.00008 0.00039 -0.00011 0.00036 -0.00072 175 4YY -0.00002 0.00002 -0.00017 -0.00005 -0.00014 176 4ZZ 0.00005 -0.00022 0.00005 -0.00041 0.00072 177 4XY -0.00002 0.00004 -0.00048 0.00003 0.00004 178 4XZ -0.00004 0.00008 0.00006 0.00023 -0.00026 179 4YZ 0.00017 -0.00061 0.00076 -0.00046 0.00046 180 19 H 1S -0.00013 0.00076 0.00097 0.00055 -0.00111 181 2S -0.00149 0.00427 -0.00227 0.00491 -0.00568 182 20 C 1S -0.00136 0.00291 -0.00504 0.00171 0.00135 183 2S 0.00342 -0.00666 0.01264 -0.00175 -0.00214 184 2PX 0.00460 -0.01563 0.00601 -0.01170 0.02294 185 2PY -0.00026 0.00254 -0.00777 -0.00197 0.00874 186 2PZ -0.00036 0.00200 0.01040 0.00275 -0.01906 187 3S -0.00371 -0.00011 0.02679 -0.01248 -0.03183 188 3PX 0.00522 -0.00885 -0.01253 -0.01094 0.02535 189 3PY -0.00388 0.00115 -0.00130 -0.00159 0.00026 190 3PZ -0.00102 0.00611 -0.00398 -0.00072 -0.01374 191 4XX -0.00088 0.00152 -0.00360 0.00099 0.00137 192 4YY 0.00007 -0.00044 0.00203 0.00009 -0.00126 193 4ZZ 0.00015 -0.00077 0.00124 -0.00036 0.00121 194 4XY 0.00026 -0.00060 0.00059 -0.00055 0.00007 195 4XZ -0.00012 0.00001 0.00175 0.00019 -0.00173 196 4YZ -0.00007 0.00033 -0.00066 0.00006 0.00002 197 21 H 1S 0.00128 -0.00487 0.01380 -0.00090 -0.00776 198 2S 0.00096 -0.00687 0.00427 0.00508 0.00805 199 22 C 1S 0.00036 -0.00219 0.00195 -0.00124 0.00113 200 2S -0.00277 0.00558 -0.00563 0.00377 -0.00609 201 2PX -0.00023 0.00009 0.00831 0.00125 -0.00477 202 2PY 0.00030 -0.00341 0.00271 -0.00122 0.00076 203 2PZ -0.00175 0.00790 -0.01455 0.00408 -0.00121 204 3S 0.00719 -0.00455 -0.01581 -0.00637 0.02229 205 3PX 0.00426 -0.00545 0.00628 -0.00302 0.00735 206 3PY 0.00289 -0.00595 0.00914 -0.00436 0.00508 207 3PZ 0.00133 0.00291 -0.01848 0.00062 0.00973 208 4XX 0.00022 -0.00049 0.00018 -0.00055 0.00092 209 4YY -0.00025 0.00014 -0.00016 0.00007 -0.00060 210 4ZZ -0.00030 0.00056 -0.00039 0.00027 -0.00065 211 4XY -0.00015 0.00032 -0.00004 0.00028 -0.00088 212 4XZ 0.00002 0.00041 -0.00068 0.00034 -0.00060 213 4YZ 0.00011 -0.00036 -0.00001 -0.00046 0.00139 214 23 H 1S 0.00000 0.00008 -0.00132 -0.00042 0.00062 215 2S 0.00176 -0.00264 0.00177 -0.00296 0.00597 6 7 8 9 10 6 3S 0.22567 7 3PX -0.00904 0.04066 8 3PY 0.05926 -0.00235 0.03597 9 3PZ 0.00694 -0.02830 0.00080 0.06508 10 4XX -0.00596 0.00138 -0.00512 -0.00032 0.00216 11 4YY -0.00696 -0.00132 0.00312 0.00094 -0.00121 12 4ZZ -0.00805 0.00080 -0.00474 -0.00101 0.00096 13 4XY 0.00135 -0.00499 0.00054 0.00220 -0.00031 14 4XZ 0.00384 -0.00045 0.00010 0.00093 0.00018 15 4YZ 0.00023 0.00195 0.00034 -0.00669 -0.00020 16 2 C 1S 0.01361 -0.00831 0.01167 -0.00553 -0.00335 17 2S 0.00612 -0.00204 0.00243 0.00370 0.00494 18 2PX 0.10632 0.00043 0.04375 -0.03084 -0.00727 19 2PY -0.06224 0.01552 0.02768 0.00489 -0.00795 20 2PZ 0.06649 -0.02880 0.02110 0.02276 0.00620 21 3S -0.04889 0.01467 -0.03226 0.00647 0.01427 22 3PX 0.02053 0.00581 0.00950 -0.01868 -0.00335 23 3PY -0.01591 0.01071 0.00583 -0.00173 -0.00142 24 3PZ 0.00172 -0.00696 -0.00581 0.00788 0.00731 25 4XX 0.00585 0.00135 0.00146 -0.00264 -0.00008 26 4YY -0.00259 -0.00046 0.00088 0.00032 -0.00053 27 4ZZ -0.00098 -0.00088 -0.00194 0.00247 0.00013 28 4XY -0.00652 0.00144 -0.00162 0.00174 0.00011 29 4XZ 0.00387 -0.00096 0.00053 0.00120 0.00011 30 4YZ -0.00635 0.00260 -0.00237 -0.00104 0.00040 31 3 C 1S -0.00324 -0.00024 -0.01099 -0.00338 0.00038 32 2S -0.01172 0.00576 0.01205 0.00789 -0.00114 33 2PX -0.00910 0.02119 0.01273 0.00667 -0.00573 34 2PY 0.05738 -0.00859 -0.02033 -0.00114 0.00500 35 2PZ -0.03945 0.01715 -0.00725 0.01117 0.00420 36 3S 0.01399 0.00532 0.02353 0.02169 -0.00318 37 3PX 0.00800 0.01026 0.01113 0.00910 -0.00370 38 3PY 0.01649 0.00524 -0.01084 0.00255 0.00466 39 3PZ -0.01070 0.00663 -0.00238 0.00672 0.00288 40 4XX 0.00075 0.00011 -0.00035 -0.00059 -0.00005 41 4YY -0.00040 -0.00006 0.00027 -0.00002 0.00006 42 4ZZ 0.00183 -0.00086 -0.00099 -0.00041 0.00008 43 4XY -0.00376 0.00043 -0.00174 0.00129 0.00027 44 4XZ 0.00011 -0.00045 -0.00025 0.00037 0.00009 45 4YZ -0.00335 0.00175 -0.00079 -0.00061 -0.00026 46 4 C 1S 0.01987 -0.00058 0.01662 0.00134 -0.00036 47 2S -0.02794 0.00056 -0.02202 -0.00055 0.00059 48 2PX -0.00220 -0.01348 -0.00289 -0.00524 0.00023 49 2PY 0.03217 -0.00049 -0.00781 -0.00303 0.00004 50 2PZ -0.01690 -0.00442 -0.01085 -0.00778 0.00076 51 3S -0.04670 0.00352 -0.02836 -0.00755 0.00119 52 3PX 0.00353 0.00296 0.00167 0.00436 0.00036 53 3PY 0.02836 -0.00167 0.00432 0.00478 -0.00027 54 3PZ -0.00755 0.00436 -0.00478 0.00168 0.00078 55 4XX 0.00119 0.00036 0.00027 0.00078 0.00044 56 4YY -0.00084 -0.00015 0.00127 -0.00034 -0.00031 57 4ZZ 0.00168 -0.00038 0.00072 -0.00004 -0.00027 58 4XY 0.00047 0.00307 0.00008 0.00229 -0.00014 59 4XZ 0.00076 -0.00011 -0.00007 0.00008 -0.00004 60 4YZ 0.00128 0.00244 0.00086 0.00132 -0.00004 61 5 C 1S 0.00123 0.00315 -0.00832 0.00020 0.00049 62 2S -0.01520 -0.00891 0.01165 -0.00323 -0.00100 63 2PX 0.04435 0.02188 0.00828 0.01384 0.00461 64 2PY 0.05202 0.01060 -0.02478 0.00579 0.00250 65 2PZ 0.02570 0.01402 0.00008 0.00973 -0.00626 66 3S 0.00233 -0.01710 0.01666 0.00258 -0.00271 67 3PX 0.00939 0.00980 0.00139 0.00877 0.00319 68 3PY 0.01716 -0.00159 -0.00919 -0.00647 0.00124 69 3PZ 0.00367 0.01087 -0.00195 -0.00165 -0.00422 70 4XX 0.00102 0.00054 -0.00101 0.00054 0.00004 71 4YY 0.00034 0.00006 0.00053 0.00015 0.00008 72 4ZZ 0.00121 0.00041 -0.00054 0.00001 0.00001 73 4XY 0.00524 0.00055 0.00219 0.00154 -0.00038 74 4XZ 0.00079 0.00048 -0.00002 0.00032 0.00003 75 4YZ 0.00403 0.00136 0.00178 -0.00011 0.00014 76 6 C 1S 0.00313 0.00377 -0.00176 0.00194 -0.00219 77 2S 0.01924 0.00032 0.01529 0.00318 0.00274 78 2PX -0.09753 0.00640 -0.04173 -0.02863 0.00886 79 2PY -0.06808 -0.01745 0.02334 -0.01188 -0.00458 80 2PZ -0.07758 -0.02279 -0.03681 0.01310 -0.00338 81 3S -0.01843 -0.00181 -0.01047 -0.01338 0.00509 82 3PX -0.01280 0.00270 -0.00474 -0.00970 0.00291 83 3PY -0.01542 -0.00600 0.00181 -0.01034 0.00006 84 3PZ -0.01308 -0.01217 -0.00735 0.00957 -0.00460 85 4XX 0.00314 -0.00151 -0.00064 0.00208 0.00014 86 4YY -0.00254 -0.00033 0.00059 0.00048 -0.00032 87 4ZZ 0.00151 0.00160 -0.00032 -0.00256 -0.00003 88 4XY 0.00848 0.00044 0.00317 0.00283 -0.00027 89 4XZ 0.00436 0.00077 0.00068 -0.00074 0.00022 90 4YZ 0.00592 0.00210 0.00219 -0.00040 -0.00058 91 7 H 1S -0.04167 0.01058 -0.02963 0.00257 0.00369 92 2S -0.03913 0.01111 -0.02479 -0.00027 0.00223 93 8 H 1S 0.03884 -0.01629 0.00020 -0.00424 0.00110 94 2S 0.03596 -0.01922 -0.00009 -0.00688 0.00110 95 9 H 1S 0.04606 0.01497 0.00466 0.01105 0.00002 96 2S 0.04563 0.01735 0.00638 0.01354 -0.00011 97 10 H 1S -0.04010 -0.00238 -0.03175 -0.00723 0.00562 98 2S -0.04371 -0.00219 -0.03070 -0.00845 0.00557 99 11 O 1S -0.00332 0.00010 -0.00183 -0.00013 0.00011 100 2S 0.00611 -0.00022 -0.00103 -0.00041 -0.00033 101 2PX 0.00478 0.02941 0.00238 0.02446 -0.00038 102 2PY -0.00345 -0.00052 0.01807 0.00298 0.00051 103 2PZ 0.00344 0.02346 0.00101 0.01508 0.00012 104 3S -0.00861 0.00011 0.00895 -0.00083 -0.00044 105 3PX 0.00362 0.02137 0.00089 0.01761 -0.00029 106 3PY 0.00174 -0.00048 0.00759 0.00140 0.00043 107 3PZ 0.00396 0.01669 0.00254 0.01083 -0.00008 108 4XX 0.00074 -0.00012 0.00016 -0.00005 0.00002 109 4YY 0.00038 -0.00001 -0.00173 -0.00011 0.00001 110 4ZZ 0.00062 0.00014 0.00021 0.00008 -0.00006 111 4XY -0.00010 -0.00077 -0.00017 -0.00089 0.00002 112 4XZ 0.00040 -0.00001 -0.00004 0.00008 0.00001 113 4YZ 0.00022 -0.00086 0.00037 -0.00029 -0.00003 114 12 O 1S 0.03130 -0.00045 -0.00298 0.00021 0.00574 115 2S -0.08068 -0.00113 0.03148 -0.00026 -0.01260 116 2PX -0.03213 0.11644 -0.01408 -0.04578 0.00987 117 2PY 0.15310 0.00403 0.05492 -0.01284 -0.01970 118 2PZ 0.01511 -0.04634 0.00677 0.15489 -0.00105 119 3S -0.13691 -0.00394 0.03497 0.00488 -0.01077 120 3PX -0.01988 0.07447 -0.01013 -0.02806 0.00667 121 3PY 0.08117 0.00244 0.03093 -0.00710 -0.01033 122 3PZ 0.00817 -0.02818 0.00472 0.09750 -0.00055 123 4XX -0.00150 -0.00063 -0.00258 0.00009 0.00059 124 4YY 0.01505 0.00108 0.00374 -0.00181 -0.00115 125 4ZZ -0.00187 0.00003 -0.00228 0.00088 0.00046 126 4XY -0.00246 0.00720 -0.00077 -0.00340 0.00050 127 4XZ 0.00019 0.00091 -0.00052 -0.00121 0.00015 128 4YZ 0.00180 -0.00340 0.00063 0.01000 -0.00017 129 13 C 1S -0.00143 0.00070 0.00158 0.00234 0.00023 130 2S 0.00174 0.00106 -0.00346 -0.00481 -0.00092 131 2PX 0.00015 0.00114 -0.00743 -0.00349 0.00000 132 2PY 0.02146 -0.00762 0.01773 -0.00259 0.00032 133 2PZ 0.00061 -0.00063 0.01070 0.00516 0.00127 134 3S 0.00064 -0.00028 -0.00518 -0.00379 0.00031 135 3PX -0.00048 0.00507 -0.00266 -0.00583 0.00042 136 3PY 0.01230 -0.00484 0.00935 -0.00268 0.00013 137 3PZ 0.00647 0.00121 0.00899 -0.00233 0.00010 138 4XX -0.00001 -0.00011 0.00025 0.00044 -0.00003 139 4YY 0.00020 0.00017 -0.00027 -0.00025 -0.00011 140 4ZZ 0.00013 0.00002 0.00037 -0.00012 0.00017 141 4XY -0.00055 0.00023 -0.00017 -0.00061 -0.00017 142 4XZ -0.00011 0.00019 -0.00045 -0.00043 -0.00022 143 4YZ -0.00104 0.00029 -0.00082 0.00038 0.00013 144 14 H 1S 0.00026 -0.00015 -0.00282 -0.00113 -0.00072 145 2S -0.00408 -0.00323 -0.00435 0.00374 -0.00169 146 15 H 1S 0.00064 -0.00069 0.00670 0.00259 0.00113 147 2S -0.00374 -0.00039 0.00330 0.00431 0.00259 148 16 C 1S -0.00158 -0.00117 -0.00181 0.00067 0.00057 149 2S 0.00600 0.00093 0.00563 -0.00123 -0.00098 150 2PX 0.01740 -0.00523 0.00365 -0.01495 -0.00081 151 2PY -0.00717 0.00145 0.00155 0.00599 0.00036 152 2PZ 0.00618 -0.00553 0.00606 0.00566 0.00043 153 3S 0.00526 0.00541 0.00367 -0.00125 -0.00146 154 3PX 0.00968 -0.00099 0.00209 -0.00983 -0.00108 155 3PY -0.00125 -0.00135 -0.00126 0.00394 0.00051 156 3PZ 0.00081 -0.00039 0.00237 0.00521 0.00027 157 4XX -0.00164 0.00014 -0.00108 0.00098 0.00029 158 4YY 0.00013 -0.00013 0.00005 -0.00024 -0.00012 159 4ZZ 0.00103 -0.00038 0.00044 -0.00058 -0.00001 160 4XY 0.00012 -0.00011 0.00010 0.00034 -0.00002 161 4XZ 0.00036 0.00019 0.00043 -0.00036 -0.00025 162 4YZ -0.00044 0.00009 -0.00001 0.00004 0.00001 163 17 H 1S 0.00049 -0.00026 0.00392 0.00178 -0.00048 164 2S -0.00207 -0.00198 0.00356 -0.00076 -0.00041 165 18 C 1S -0.00349 0.00179 -0.00058 0.00012 0.00003 166 2S -0.00006 -0.00035 -0.00033 0.00175 -0.00025 167 2PX 0.00856 0.00460 0.00696 -0.01034 -0.00324 168 2PY -0.01235 0.00713 -0.00052 0.00330 0.00021 169 2PZ -0.02246 0.00268 -0.01115 0.01953 0.00344 170 3S 0.00875 -0.00024 0.00220 -0.00240 0.00011 171 3PX 0.01254 0.00146 0.00761 -0.01070 -0.00267 172 3PY -0.01051 0.00356 -0.00230 0.00448 0.00026 173 3PZ -0.01213 0.00195 -0.00698 0.00911 0.00288 174 4XX 0.00006 0.00015 -0.00008 -0.00048 -0.00001 175 4YY 0.00026 -0.00022 0.00031 -0.00010 -0.00004 176 4ZZ -0.00028 0.00000 0.00005 0.00038 0.00000 177 4XY -0.00078 0.00016 -0.00069 0.00063 0.00006 178 4XZ 0.00006 0.00020 0.00018 0.00004 -0.00007 179 4YZ 0.00003 0.00029 0.00003 0.00003 0.00000 180 19 H 1S 0.00182 -0.00066 0.00245 -0.00221 -0.00022 181 2S 0.00505 -0.00141 0.00405 -0.00454 -0.00039 182 20 C 1S 0.00388 -0.00155 0.00137 0.00324 -0.00072 183 2S -0.00965 0.00923 -0.00999 -0.00500 0.00069 184 2PX -0.00579 0.00139 -0.02081 0.00652 0.00499 185 2PY -0.00777 -0.00453 -0.00169 0.00256 -0.00018 186 2PZ -0.00871 0.00455 -0.01379 -0.00212 -0.00423 187 3S 0.00326 0.01673 -0.00367 -0.02074 0.00060 188 3PX -0.00164 -0.00538 -0.00850 0.01175 0.00304 189 3PY 0.00059 -0.00374 0.00422 -0.00168 -0.00101 190 3PZ -0.00179 0.00144 -0.00399 0.00002 -0.00295 191 4XX 0.00045 -0.00116 0.00033 0.00153 0.00018 192 4YY 0.00066 0.00048 -0.00030 -0.00089 -0.00015 193 4ZZ -0.00046 0.00012 0.00013 0.00001 0.00010 194 4XY -0.00067 0.00026 -0.00047 -0.00005 0.00005 195 4XZ 0.00073 0.00058 0.00073 -0.00108 -0.00031 196 4YZ -0.00040 -0.00008 -0.00050 0.00038 -0.00005 197 21 H 1S 0.00175 0.00629 -0.00521 -0.00466 -0.00024 198 2S 0.00171 -0.00546 0.00142 0.00173 -0.00174 199 22 C 1S 0.00498 -0.00131 0.00061 -0.00138 0.00024 200 2S 0.00632 -0.00279 0.00702 -0.00232 -0.00090 201 2PX 0.01329 0.00193 0.01778 -0.01256 -0.00132 202 2PY 0.00835 -0.00609 -0.00295 -0.00112 0.00028 203 2PZ -0.01097 -0.00278 0.00015 0.00713 0.00047 204 3S -0.00850 -0.00636 -0.00088 0.01482 0.00038 205 3PX 0.00350 0.00125 0.00620 -0.00165 -0.00072 206 3PY -0.00318 0.00040 -0.00441 0.00012 0.00041 207 3PZ -0.01050 -0.00531 -0.00505 0.01196 0.00107 208 4XX -0.00048 0.00024 -0.00033 0.00002 0.00023 209 4YY 0.00062 -0.00009 -0.00004 -0.00001 -0.00006 210 4ZZ -0.00021 0.00006 -0.00013 0.00004 -0.00018 211 4XY 0.00024 0.00006 -0.00003 -0.00036 -0.00019 212 4XZ -0.00008 0.00009 0.00006 -0.00002 -0.00013 213 4YZ -0.00095 0.00008 -0.00078 0.00091 0.00019 214 23 H 1S -0.00346 0.00168 -0.00406 0.00239 -0.00018 215 2S -0.00722 0.00232 -0.00711 0.00421 0.00005 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00070 0.00175 13 4XY 0.00005 0.00041 0.00399 14 4XZ -0.00055 0.00030 0.00030 0.00058 15 4YZ -0.00005 0.00019 0.00133 -0.00020 0.00308 16 2 C 1S 0.00102 -0.00038 0.00616 -0.00314 0.00441 17 2S -0.00259 -0.00066 -0.01145 0.00548 -0.00839 18 2PX -0.00115 -0.00048 -0.00962 0.00265 -0.01350 19 2PY 0.01302 -0.00147 0.00448 -0.00533 0.00320 20 2PZ -0.00256 -0.00968 -0.01227 -0.00499 0.00092 21 3S -0.00718 0.00110 -0.02904 0.00488 -0.01823 22 3PX -0.00023 0.00265 -0.00486 0.00182 -0.00918 23 3PY 0.00239 0.00105 -0.00057 -0.00105 -0.00088 24 3PZ -0.00309 -0.00352 -0.00827 -0.00290 0.00295 25 4XX -0.00028 -0.00012 0.00005 0.00000 0.00028 26 4YY 0.00072 -0.00025 0.00030 -0.00026 0.00018 27 4ZZ -0.00019 0.00021 0.00047 0.00011 0.00015 28 4XY 0.00008 0.00050 0.00044 0.00006 -0.00016 29 4XZ -0.00038 0.00010 0.00003 0.00047 -0.00031 30 4YZ -0.00014 0.00038 0.00012 0.00016 0.00034 31 3 C 1S -0.00186 0.00066 0.00031 0.00053 -0.00045 32 2S 0.00381 -0.00133 -0.00072 -0.00124 0.00067 33 2PX 0.00199 0.00240 0.00100 0.00128 -0.00593 34 2PY -0.00970 0.00135 0.00199 0.00118 0.00267 35 2PZ -0.00013 -0.00262 -0.00157 -0.00100 0.00411 36 3S 0.00455 -0.00335 0.00693 -0.00256 0.00723 37 3PX 0.00080 0.00154 0.00067 0.00083 -0.00452 38 3PY -0.00470 0.00024 -0.00549 0.00067 -0.00238 39 3PZ -0.00098 -0.00159 -0.00086 -0.00041 0.00344 40 4XX -0.00017 0.00008 0.00015 0.00008 -0.00020 41 4YY 0.00012 -0.00004 -0.00025 0.00010 -0.00017 42 4ZZ -0.00027 0.00007 -0.00002 0.00002 0.00012 43 4XY 0.00000 -0.00001 0.00032 -0.00009 0.00054 44 4XZ -0.00013 0.00001 -0.00001 -0.00003 0.00016 45 4YZ 0.00013 0.00034 0.00047 0.00022 -0.00014 46 4 C 1S -0.00033 -0.00057 0.00000 0.00011 0.00019 47 2S -0.00019 0.00068 -0.00005 0.00003 -0.00012 48 2PX 0.00052 -0.00073 -0.00175 -0.00036 -0.00235 49 2PY 0.00149 0.00007 -0.00017 -0.00019 0.00067 50 2PZ -0.00074 0.00025 -0.00253 -0.00002 0.00075 51 3S -0.00084 0.00168 -0.00047 0.00076 -0.00128 52 3PX -0.00015 -0.00038 -0.00307 -0.00011 -0.00244 53 3PY -0.00127 -0.00072 0.00008 0.00007 0.00086 54 3PZ -0.00034 -0.00004 -0.00229 0.00008 -0.00132 55 4XX -0.00031 -0.00027 0.00014 -0.00004 0.00004 56 4YY 0.00059 -0.00018 -0.00001 -0.00011 -0.00006 57 4ZZ -0.00018 0.00027 -0.00021 0.00008 0.00014 58 4XY 0.00001 0.00021 -0.00021 0.00003 0.00039 59 4XZ -0.00011 0.00008 -0.00003 0.00001 -0.00002 60 4YZ 0.00006 -0.00014 0.00039 0.00002 -0.00059 61 5 C 1S -0.00171 0.00078 0.00007 0.00051 -0.00016 62 2S 0.00375 -0.00153 -0.00020 -0.00119 0.00034 63 2PX -0.00081 -0.00473 0.00396 -0.00077 -0.00613 64 2PY -0.00901 0.00241 -0.00166 0.00149 -0.00132 65 2PZ -0.00073 0.00727 -0.00656 0.00142 0.00633 66 3S 0.00423 -0.00440 -0.00752 -0.00251 -0.00452 67 3PX 0.00036 -0.00316 0.00281 -0.00050 -0.00448 68 3PY -0.00325 0.00204 0.00494 0.00099 0.00429 69 3PZ 0.00009 0.00483 -0.00546 0.00075 0.00448 70 4XX -0.00028 0.00009 -0.00015 0.00003 0.00004 71 4YY 0.00007 0.00001 0.00024 0.00013 0.00019 72 4ZZ -0.00017 0.00002 0.00000 0.00002 -0.00014 73 4XY -0.00005 0.00016 0.00034 0.00006 0.00051 74 4XZ -0.00012 0.00002 0.00000 0.00002 -0.00009 75 4YZ -0.00007 -0.00031 0.00059 -0.00004 -0.00001 76 6 C 1S 0.00072 -0.00143 -0.00646 -0.00363 -0.00457 77 2S -0.00218 0.00156 0.01269 0.00648 0.00887 78 2PX 0.00119 -0.00320 -0.00921 -0.00193 -0.01243 79 2PY 0.01245 -0.00403 -0.00642 -0.00646 -0.00399 80 2PZ 0.00156 0.00816 -0.01353 0.00097 -0.00155 81 3S -0.00454 0.00763 0.02707 0.00678 0.02058 82 3PX 0.00123 -0.00510 -0.00429 -0.00131 -0.00744 83 3PY 0.00171 0.00043 0.00004 -0.00153 0.00022 84 3PZ 0.00118 0.00368 -0.00744 0.00073 0.00063 85 4XX -0.00037 0.00006 -0.00012 0.00018 -0.00021 86 4YY 0.00057 -0.00031 -0.00030 -0.00023 -0.00019 87 4ZZ -0.00014 -0.00002 -0.00034 -0.00007 -0.00005 88 4XY 0.00007 -0.00058 0.00058 -0.00005 -0.00015 89 4XZ -0.00046 0.00004 0.00015 0.00041 0.00013 90 4YZ 0.00001 0.00000 -0.00025 -0.00002 0.00063 91 7 H 1S -0.00366 0.00529 0.00326 0.00554 -0.00078 92 2S -0.00283 0.00593 0.00818 0.00383 0.00403 93 8 H 1S -0.00238 -0.00005 -0.00076 -0.00023 0.00039 94 2S -0.00297 0.00016 -0.00235 0.00010 -0.00064 95 9 H 1S -0.00227 0.00050 0.00084 0.00031 0.00019 96 2S -0.00287 0.00097 0.00294 0.00078 0.00120 97 10 H 1S -0.00409 0.00333 -0.00171 0.00408 -0.00140 98 2S -0.00358 0.00300 -0.00728 0.00228 -0.00557 99 11 O 1S -0.00037 0.00009 0.00001 -0.00004 -0.00003 100 2S 0.00117 -0.00009 -0.00011 -0.00006 0.00016 101 2PX -0.00080 0.00163 -0.00172 0.00025 0.00396 102 2PY -0.00251 -0.00055 0.00063 0.00042 -0.00086 103 2PZ 0.00093 -0.00158 0.00345 -0.00021 -0.00476 104 3S 0.00210 -0.00001 0.00021 -0.00024 -0.00032 105 3PX -0.00062 0.00127 -0.00099 0.00021 0.00339 106 3PY -0.00175 -0.00036 0.00033 0.00032 -0.00055 107 3PZ 0.00078 -0.00119 0.00293 -0.00016 -0.00357 108 4XX -0.00008 -0.00006 0.00002 0.00001 0.00000 109 4YY 0.00005 0.00005 -0.00004 -0.00001 0.00006 110 4ZZ -0.00005 -0.00001 -0.00003 0.00001 0.00002 111 4XY 0.00002 -0.00004 0.00011 0.00000 -0.00012 112 4XZ -0.00006 0.00002 -0.00003 0.00001 0.00004 113 4YZ -0.00002 0.00006 -0.00009 0.00001 0.00018 114 12 O 1S -0.01313 0.00484 0.00186 0.00151 -0.00129 115 2S 0.02427 -0.01075 -0.00389 -0.00334 0.00263 116 2PX -0.00584 -0.00077 -0.04610 -0.00277 -0.01104 117 2PY 0.00717 -0.01850 -0.00617 -0.00391 0.00315 118 2PZ 0.00382 -0.00527 -0.01140 0.00290 -0.03894 119 3S 0.02861 -0.00834 -0.00265 -0.00359 0.00196 120 3PX -0.00394 -0.00099 -0.03299 -0.00201 -0.00848 121 3PY 0.00361 -0.00959 -0.00357 -0.00230 0.00160 122 3PZ 0.00258 -0.00345 -0.00876 0.00196 -0.02730 123 4XX -0.00062 0.00050 0.00031 0.00007 -0.00001 124 4YY -0.00004 -0.00120 -0.00047 -0.00010 0.00031 125 4ZZ -0.00050 0.00050 0.00001 0.00009 -0.00028 126 4XY -0.00031 0.00014 -0.00168 -0.00012 -0.00003 127 4XZ -0.00025 0.00014 -0.00011 0.00004 0.00014 128 4YZ 0.00023 -0.00030 -0.00004 0.00018 -0.00172 129 13 C 1S -0.00016 -0.00013 -0.00029 0.00014 0.00031 130 2S 0.00020 0.00056 0.00075 -0.00007 -0.00101 131 2PX 0.00007 -0.00013 0.00021 -0.00131 -0.00052 132 2PY 0.00045 -0.00046 -0.00042 0.00068 -0.00111 133 2PZ -0.00038 -0.00138 -0.00093 -0.00022 0.00054 134 3S -0.00073 0.00039 0.00217 0.00022 -0.00106 135 3PX 0.00033 -0.00083 -0.00034 -0.00114 -0.00031 136 3PY 0.00033 -0.00067 -0.00123 0.00008 -0.00091 137 3PZ 0.00036 -0.00104 0.00082 0.00007 -0.00184 138 4XX 0.00000 -0.00001 0.00000 -0.00001 -0.00005 139 4YY 0.00002 0.00010 0.00008 0.00004 -0.00006 140 4ZZ -0.00005 -0.00010 -0.00010 -0.00001 0.00008 141 4XY 0.00007 0.00012 0.00011 0.00010 -0.00018 142 4XZ 0.00005 0.00016 0.00016 0.00002 -0.00018 143 4YZ -0.00006 -0.00006 -0.00008 -0.00012 0.00020 144 14 H 1S 0.00011 0.00042 0.00026 -0.00059 -0.00023 145 2S -0.00015 0.00207 -0.00072 0.00003 0.00145 146 15 H 1S -0.00039 -0.00092 -0.00080 0.00013 0.00076 147 2S -0.00076 -0.00160 -0.00217 -0.00052 0.00263 148 16 C 1S 0.00008 -0.00023 -0.00029 -0.00028 0.00058 149 2S 0.00019 0.00075 0.00059 0.00067 -0.00129 150 2PX 0.00040 0.00078 0.00095 0.00160 -0.00261 151 2PY -0.00025 -0.00058 -0.00068 -0.00070 0.00117 152 2PZ 0.00029 -0.00058 -0.00043 -0.00072 0.00161 153 3S 0.00080 0.00052 0.00092 0.00056 -0.00228 154 3PX 0.00015 0.00120 0.00134 0.00182 -0.00312 155 3PY -0.00093 0.00055 -0.00002 0.00026 0.00120 156 3PZ 0.00007 -0.00010 -0.00020 -0.00063 0.00200 157 4XX -0.00011 -0.00012 -0.00008 -0.00011 0.00033 158 4YY 0.00003 0.00007 0.00005 0.00002 -0.00006 159 4ZZ -0.00002 0.00002 0.00000 0.00005 -0.00008 160 4XY -0.00005 0.00001 0.00000 0.00002 -0.00001 161 4XZ 0.00009 0.00011 0.00007 0.00005 -0.00028 162 4YZ 0.00001 -0.00003 -0.00002 -0.00005 0.00006 163 17 H 1S 0.00012 0.00003 -0.00005 -0.00012 -0.00001 164 2S 0.00054 -0.00067 -0.00007 -0.00063 -0.00041 165 18 C 1S 0.00005 0.00010 0.00006 0.00006 0.00005 166 2S -0.00009 -0.00013 -0.00002 -0.00020 -0.00017 167 2PX 0.00076 0.00170 0.00108 0.00106 -0.00370 168 2PY 0.00022 0.00018 0.00005 -0.00002 0.00037 169 2PZ -0.00129 -0.00161 -0.00124 -0.00157 0.00414 170 3S -0.00066 0.00035 -0.00017 0.00054 -0.00091 171 3PX 0.00046 0.00169 0.00072 0.00134 -0.00331 172 3PY 0.00020 -0.00018 0.00020 -0.00035 0.00076 173 3PZ -0.00120 -0.00114 -0.00087 -0.00093 0.00323 174 4XX 0.00001 0.00004 0.00004 0.00006 -0.00006 175 4YY 0.00002 -0.00001 -0.00002 0.00000 -0.00003 176 4ZZ 0.00002 0.00000 0.00001 -0.00001 0.00006 177 4XY -0.00005 -0.00002 -0.00005 0.00000 0.00000 178 4XZ 0.00002 0.00005 0.00003 0.00003 -0.00007 179 4YZ -0.00001 -0.00003 0.00000 -0.00009 0.00010 180 19 H 1S 0.00031 0.00011 0.00018 0.00028 -0.00030 181 2S 0.00025 0.00039 0.00017 0.00061 -0.00066 182 20 C 1S -0.00005 -0.00006 0.00032 0.00062 -0.00055 183 2S -0.00011 0.00028 -0.00044 -0.00118 0.00090 184 2PX -0.00236 -0.00253 -0.00246 -0.00309 0.00507 185 2PY -0.00016 0.00022 0.00022 0.00033 0.00076 186 2PZ 0.00095 0.00263 0.00248 0.00156 -0.00349 187 3S 0.00008 -0.00093 -0.00272 -0.00185 0.00094 188 3PX -0.00113 -0.00222 -0.00126 -0.00220 0.00259 189 3PY 0.00117 -0.00014 0.00186 0.00025 -0.00046 190 3PZ 0.00074 0.00149 -0.00033 0.00119 -0.00350 191 4XX -0.00009 -0.00012 -0.00014 0.00006 -0.00004 192 4YY 0.00005 0.00009 0.00008 -0.00002 -0.00008 193 4ZZ -0.00006 0.00001 0.00002 0.00000 0.00019 194 4XY 0.00002 -0.00004 -0.00007 -0.00007 0.00007 195 4XZ 0.00012 0.00011 0.00014 -0.00001 -0.00012 196 4YZ -0.00004 0.00005 0.00004 0.00005 -0.00005 197 21 H 1S 0.00019 0.00026 0.00030 -0.00060 -0.00031 198 2S 0.00173 0.00074 0.00487 0.00043 -0.00126 199 22 C 1S -0.00013 -0.00012 -0.00013 0.00007 0.00020 200 2S 0.00042 0.00003 -0.00005 0.00021 -0.00080 201 2PX 0.00088 0.00046 0.00062 -0.00007 -0.00039 202 2PY -0.00056 -0.00033 -0.00013 -0.00026 0.00029 203 2PZ 0.00018 0.00021 -0.00019 0.00106 -0.00109 204 3S -0.00004 -0.00058 -0.00051 -0.00043 -0.00025 205 3PX 0.00026 0.00031 0.00038 -0.00034 0.00013 206 3PY -0.00039 -0.00006 0.00027 -0.00039 0.00134 207 3PZ -0.00024 -0.00033 -0.00014 0.00041 -0.00053 208 4XX -0.00007 -0.00010 -0.00013 -0.00012 0.00024 209 4YY 0.00001 -0.00001 0.00001 -0.00002 -0.00006 210 4ZZ 0.00006 0.00011 0.00011 0.00010 -0.00016 211 4XY 0.00004 0.00009 0.00007 0.00006 -0.00016 212 4XZ 0.00005 0.00005 0.00001 0.00002 -0.00013 213 4YZ -0.00010 -0.00009 -0.00007 -0.00008 0.00026 214 23 H 1S -0.00006 -0.00004 -0.00008 -0.00021 0.00020 215 2S -0.00026 0.00008 0.00031 -0.00028 0.00078 16 17 18 19 20 16 2 C 1S 2.05570 17 2S -0.05925 0.31848 18 2PX -0.00145 0.00602 0.36792 19 2PY 0.00313 0.00003 -0.00064 0.42070 20 2PZ 0.00509 -0.01186 0.04034 0.01215 0.37980 21 3S -0.23487 0.34193 0.02015 -0.08049 0.05802 22 3PX -0.00487 -0.00053 0.20171 -0.00184 -0.02939 23 3PY -0.00427 -0.00181 0.01374 0.12904 -0.01197 24 3PZ -0.01642 0.00749 -0.03534 -0.01923 0.20401 25 4XX -0.01342 -0.00942 0.00694 -0.00696 0.00255 26 4YY -0.01639 -0.00198 -0.00184 0.01326 -0.00063 27 4ZZ -0.01493 -0.00559 -0.00818 -0.01015 -0.00506 28 4XY 0.00011 -0.00025 -0.00529 0.00320 -0.01098 29 4XZ -0.00417 0.00847 0.00179 -0.00834 -0.00361 30 4YZ -0.00260 0.00512 -0.01088 -0.00333 -0.00928 31 3 C 1S 0.01663 -0.03553 0.00953 -0.07731 -0.00964 32 2S -0.03553 0.06349 -0.01870 0.15687 0.01634 33 2PX 0.00954 -0.01872 0.12647 0.01469 -0.09034 34 2PY 0.07730 -0.15687 -0.01473 -0.31983 0.01355 35 2PZ -0.00965 0.01634 -0.09035 -0.01355 0.09995 36 3S 0.03073 -0.01014 -0.05251 0.13513 0.04786 37 3PX 0.01309 -0.01712 0.07924 0.01032 -0.06046 38 3PY -0.00315 -0.01427 -0.00253 -0.11217 0.03019 39 3PZ 0.00212 0.00543 -0.06693 -0.02380 0.06420 40 4XX 0.00280 -0.00612 0.00339 -0.00892 -0.00297 41 4YY -0.00643 0.01084 -0.00022 0.00632 -0.00017 42 4ZZ 0.00232 -0.00554 -0.00072 -0.00970 -0.00020 43 4XY 0.00037 -0.00087 -0.01258 -0.00226 0.00001 44 4XZ 0.00067 -0.00140 -0.00142 -0.00213 0.00133 45 4YZ -0.00047 0.00069 0.00004 -0.00074 -0.01332 46 4 C 1S -0.00341 0.00781 0.00169 0.01402 0.00455 47 2S 0.00908 -0.01887 -0.00918 -0.03691 -0.00798 48 2PX -0.00899 0.02203 0.01368 0.03562 0.01232 49 2PY -0.00946 0.02430 0.00258 0.03579 0.01033 50 2PZ -0.00730 0.01539 -0.01198 0.00715 0.01887 51 3S -0.00324 -0.01172 -0.00910 -0.05737 -0.03945 52 3PX -0.00024 0.00576 0.02120 0.00859 0.01715 53 3PY 0.01099 -0.01205 -0.01274 -0.02033 0.00726 54 3PZ -0.00338 0.00789 0.00667 0.00114 0.01117 55 4XX 0.00038 -0.00114 -0.00573 -0.00500 0.00420 56 4YY -0.00186 0.00380 0.00199 0.00970 -0.00013 57 4ZZ 0.00066 -0.00133 0.00240 -0.00135 -0.00262 58 4XY -0.00031 0.00072 -0.00100 0.00199 0.00157 59 4XZ 0.00053 -0.00124 0.00128 -0.00118 -0.00100 60 4YZ 0.00045 -0.00067 0.00593 0.00267 -0.00411 61 5 C 1S -0.00069 0.00077 0.00555 0.00244 -0.00019 62 2S 0.00021 -0.00157 -0.01295 -0.00579 0.00136 63 2PX -0.00316 0.00830 -0.00043 0.00711 0.01692 64 2PY -0.00158 0.00249 0.00595 0.00155 0.00728 65 2PZ -0.00066 0.00269 0.03301 0.01354 -0.02480 66 3S 0.00733 0.00254 -0.03114 -0.00702 0.00479 67 3PX -0.00679 0.00921 -0.00477 0.00347 0.00891 68 3PY -0.00348 -0.00163 -0.00503 0.00786 0.00252 69 3PZ -0.00313 0.00379 0.02446 0.01004 -0.01980 70 4XX -0.00011 -0.00006 -0.00065 -0.00096 0.00097 71 4YY 0.00010 -0.00001 -0.00081 0.00079 -0.00006 72 4ZZ -0.00011 -0.00011 0.00124 0.00014 -0.00087 73 4XY 0.00050 -0.00116 -0.00098 0.00208 -0.00181 74 4XZ 0.00023 -0.00038 0.00080 -0.00036 -0.00022 75 4YZ 0.00034 -0.00083 -0.00133 0.00110 -0.00089 76 6 C 1S -0.00564 0.01174 0.01769 -0.00621 0.01187 77 2S 0.01231 -0.02527 -0.04103 0.01337 -0.02701 78 2PX -0.01708 0.03726 0.03870 -0.02442 0.04430 79 2PY -0.00730 0.01625 0.02376 -0.01525 0.01907 80 2PZ -0.01143 0.02602 0.05047 -0.01122 0.01410 81 3S 0.01895 -0.05252 -0.10665 0.03210 -0.07043 82 3PX -0.00570 0.01792 0.02462 -0.00840 0.03456 83 3PY -0.01124 0.01030 0.03863 -0.01389 0.02527 84 3PZ -0.00317 0.01097 0.03511 0.00050 0.00556 85 4XX -0.00107 0.00200 0.00238 -0.00215 0.00510 86 4YY 0.00030 -0.00038 -0.00286 0.00048 -0.00135 87 4ZZ -0.00042 0.00072 0.00402 -0.00043 -0.00092 88 4XY 0.00061 -0.00121 -0.00264 0.00036 -0.00049 89 4XZ -0.00054 0.00098 0.00430 -0.00101 0.00141 90 4YZ 0.00064 -0.00116 -0.00031 0.00090 -0.00230 91 7 H 1S -0.06124 0.11770 -0.12229 -0.13331 -0.19796 92 2S -0.01187 0.02691 -0.10880 -0.09887 -0.16589 93 8 H 1S 0.01197 -0.02568 0.00897 -0.03919 0.01495 94 2S 0.01510 -0.02813 0.02642 -0.06258 0.02567 95 9 H 1S 0.00094 -0.00128 0.00183 0.00861 -0.00420 96 2S 0.00687 -0.01143 -0.00042 0.00559 -0.01314 97 10 H 1S -0.00676 0.01375 0.02259 -0.00859 0.01593 98 2S -0.01486 0.02719 0.05707 -0.02511 0.03574 99 11 O 1S 0.00112 -0.00269 -0.00134 -0.00581 -0.00050 100 2S -0.00244 0.00561 0.00155 0.01227 0.00035 101 2PX 0.00875 -0.01347 -0.01939 -0.04402 0.01402 102 2PY 0.00730 -0.01951 0.00015 -0.03258 -0.00568 103 2PZ 0.00893 -0.01485 0.04297 -0.00419 -0.02967 104 3S -0.00776 0.01514 0.01519 0.04220 0.00506 105 3PX 0.00629 -0.01109 -0.02015 -0.03630 0.00811 106 3PY 0.00507 -0.01375 -0.00265 -0.02807 -0.00590 107 3PZ 0.00720 -0.01269 0.03289 -0.00289 -0.02553 108 4XX 0.00016 -0.00068 -0.00101 -0.00181 -0.00015 109 4YY 0.00018 -0.00001 -0.00067 -0.00068 0.00004 110 4ZZ 0.00014 -0.00062 -0.00011 -0.00110 -0.00069 111 4XY 0.00005 -0.00014 0.00073 0.00054 -0.00089 112 4XZ 0.00019 -0.00035 -0.00026 -0.00081 0.00026 113 4YZ -0.00012 0.00013 -0.00159 -0.00025 0.00090 114 12 O 1S -0.00282 0.00538 0.00269 -0.01047 0.00110 115 2S 0.00573 -0.01244 -0.00991 0.02306 -0.00482 116 2PX -0.02875 0.04842 0.03560 -0.06771 0.06075 117 2PY 0.01286 -0.02094 -0.03201 0.03673 -0.01486 118 2PZ -0.01870 0.03915 0.05631 -0.03709 -0.01522 119 3S 0.01054 -0.00576 0.00904 0.06020 0.00909 120 3PX -0.02226 0.04014 0.02835 -0.05880 0.05468 121 3PY 0.00754 -0.00936 -0.01420 0.03124 -0.00269 122 3PZ -0.01415 0.03116 0.05524 -0.03008 -0.01596 123 4XX -0.00073 0.00007 -0.00144 -0.00219 0.00019 124 4YY -0.00002 -0.00077 -0.00027 -0.00142 -0.00038 125 4ZZ -0.00080 -0.00001 -0.00054 -0.00128 -0.00166 126 4XY 0.00012 -0.00047 -0.00192 0.00084 -0.00157 127 4XZ -0.00003 0.00022 -0.00008 -0.00114 -0.00063 128 4YZ 0.00014 0.00014 -0.00204 0.00025 -0.00108 129 13 C 1S -0.00249 0.00412 -0.00644 0.00119 0.00897 130 2S 0.00450 -0.01054 0.01936 -0.00279 -0.02617 131 2PX 0.00323 -0.00794 0.00634 0.00064 -0.01441 132 2PY 0.00092 0.00548 0.01018 -0.00362 0.00479 133 2PZ -0.00610 0.01412 -0.02265 0.00489 0.02854 134 3S 0.00837 -0.01590 0.01499 -0.02179 -0.02515 135 3PX 0.00299 -0.00316 -0.00044 0.01578 0.00255 136 3PY 0.00112 0.00344 0.00945 -0.00223 0.01221 137 3PZ -0.00300 0.00400 0.01010 0.00988 -0.00551 138 4XX -0.00038 0.00042 0.00076 -0.00002 -0.00085 139 4YY 0.00016 -0.00069 0.00211 0.00003 -0.00291 140 4ZZ -0.00054 0.00051 -0.00273 -0.00116 0.00379 141 4XY 0.00015 -0.00035 0.00275 -0.00001 -0.00375 142 4XZ 0.00088 -0.00179 0.00432 -0.00033 -0.00582 143 4YZ -0.00027 -0.00013 -0.00295 0.00032 0.00285 144 14 H 1S 0.00274 -0.00604 0.01117 0.00133 -0.01883 145 2S 0.00137 -0.00403 0.00732 -0.00679 -0.02273 146 15 H 1S -0.00434 0.00904 -0.02162 -0.00140 0.02960 147 2S -0.00624 0.01437 -0.05337 -0.00331 0.06454 148 16 C 1S -0.00138 0.00253 -0.00948 0.00180 0.00909 149 2S 0.00437 -0.00366 0.02428 -0.00626 -0.02179 150 2PX 0.00315 -0.00497 0.02520 -0.01756 -0.02282 151 2PY -0.00497 0.00682 -0.01735 0.01273 0.01634 152 2PZ -0.00052 0.00329 -0.01188 0.01603 0.00966 153 3S -0.00204 -0.00498 0.02384 0.00561 -0.03619 154 3PX 0.00196 -0.00329 0.03415 -0.02262 -0.04063 155 3PY 0.00255 0.00104 -0.00746 -0.01962 0.00690 156 3PZ -0.00021 0.00214 -0.01414 0.01360 0.00862 157 4XX -0.00061 0.00105 -0.00574 -0.00133 0.00424 158 4YY 0.00000 -0.00032 0.00179 0.00057 -0.00177 159 4ZZ 0.00029 -0.00014 0.00093 -0.00060 0.00025 160 4XY 0.00031 -0.00029 0.00060 -0.00101 -0.00046 161 4XZ 0.00050 -0.00081 0.00514 0.00091 -0.00443 162 4YZ -0.00040 0.00049 -0.00108 0.00134 0.00110 163 17 H 1S -0.00110 0.00190 0.00345 0.00941 -0.00332 164 2S -0.00272 0.00247 0.00407 0.02681 0.00271 165 18 C 1S -0.00065 0.00016 -0.00212 0.00050 0.00103 166 2S 0.00087 -0.00050 0.00557 0.00086 -0.00422 167 2PX 0.00838 -0.01598 0.06594 0.00321 -0.04621 168 2PY -0.00160 0.00077 -0.00744 0.00036 0.00371 169 2PZ -0.00802 0.01637 -0.06822 -0.00706 0.04568 170 3S 0.00403 0.00222 0.01989 -0.01251 -0.00972 171 3PX 0.00828 -0.01167 0.06370 -0.00182 -0.04066 172 3PY -0.00290 0.00109 -0.01666 0.00366 0.00389 173 3PZ -0.00469 0.01116 -0.05171 -0.01245 0.03487 174 4XX -0.00008 -0.00003 0.00023 -0.00097 -0.00056 175 4YY -0.00008 0.00007 0.00072 0.00053 -0.00006 176 4ZZ -0.00022 0.00024 -0.00043 0.00044 -0.00012 177 4XY -0.00031 0.00080 -0.00067 -0.00068 0.00004 178 4XZ 0.00026 -0.00049 0.00187 -0.00021 -0.00133 179 4YZ 0.00020 -0.00046 -0.00069 0.00115 0.00076 180 19 H 1S 0.00034 -0.00080 0.00396 0.00080 -0.00263 181 2S 0.00157 -0.00211 0.01268 -0.00353 -0.00575 182 20 C 1S -0.00219 0.00203 0.00550 -0.00058 -0.00731 183 2S 0.00171 -0.01398 -0.00684 0.00216 0.01153 184 2PX -0.00623 0.00576 -0.09398 -0.01781 0.08417 185 2PY -0.00161 -0.00147 -0.01400 -0.01100 0.01056 186 2PZ 0.00549 -0.00900 0.07587 0.01523 -0.09385 187 3S 0.01600 -0.01073 0.00314 0.01240 0.01790 188 3PX 0.00175 -0.00448 -0.05778 -0.01568 0.06834 189 3PY 0.00381 0.00250 0.00801 0.01863 -0.00622 190 3PZ -0.00315 0.00128 0.05629 0.00852 -0.05214 191 4XX -0.00129 0.00225 -0.00174 -0.00209 0.00414 192 4YY 0.00043 -0.00208 0.00353 0.00136 -0.00324 193 4ZZ -0.00073 0.00042 -0.00380 -0.00071 0.00031 194 4XY -0.00010 0.00034 -0.00145 0.00104 0.00123 195 4XZ 0.00116 -0.00307 0.00573 0.00240 -0.00370 196 4YZ -0.00010 -0.00021 0.00087 -0.00149 -0.00138 197 21 H 1S 0.00398 -0.00763 0.01416 0.01225 -0.01427 198 2S 0.00633 -0.00763 0.02578 0.02882 -0.03792 199 22 C 1S -0.00144 0.00204 -0.00497 -0.00109 -0.00045 200 2S 0.00344 -0.00523 0.02040 0.00484 0.00009 201 2PX 0.00841 -0.01939 0.01889 0.01021 0.00010 202 2PY -0.00051 0.00239 -0.00523 -0.00224 -0.00198 203 2PZ -0.00666 0.01539 0.00176 -0.00986 -0.00746 204 3S -0.00475 -0.00232 -0.01648 -0.00697 0.01959 205 3PX 0.00385 -0.01481 0.00360 0.00363 -0.00094 206 3PY -0.00047 -0.00202 -0.01714 -0.00203 -0.00013 207 3PZ -0.00686 0.01175 -0.01415 -0.01546 0.00809 208 4XX -0.00048 0.00017 -0.00460 -0.00072 0.00457 209 4YY 0.00006 -0.00027 0.00185 0.00052 -0.00067 210 4ZZ -0.00002 -0.00003 0.00330 0.00034 -0.00339 211 4XY 0.00032 -0.00069 0.00322 0.00038 -0.00260 212 4XZ 0.00047 -0.00112 0.00314 0.00019 -0.00085 213 4YZ -0.00050 0.00061 -0.00407 -0.00096 0.00284 214 23 H 1S 0.00115 -0.00235 0.00183 0.00174 0.00329 215 2S 0.00003 -0.00301 -0.00835 -0.00291 0.00051 21 22 23 24 25 21 3S 0.55076 22 3PX 0.01593 0.12664 23 3PY 0.01134 0.01126 0.06783 24 3PZ 0.07121 -0.04359 -0.01222 0.13016 25 4XX -0.00827 0.00319 -0.00109 0.00064 0.00095 26 4YY -0.00616 -0.00122 0.00212 -0.00146 -0.00022 27 4ZZ -0.00366 -0.00361 -0.00275 -0.00119 0.00022 28 4XY -0.00170 -0.00106 0.00161 -0.00483 -0.00015 29 4XZ 0.00908 0.00097 -0.00240 -0.00178 -0.00012 30 4YZ 0.00632 -0.00448 -0.00137 -0.00268 -0.00037 31 3 C 1S 0.03072 0.01309 0.00314 0.00212 0.00280 32 2S -0.01014 -0.01711 0.01428 0.00543 -0.00612 33 2PX -0.05252 0.07924 0.00252 -0.06692 0.00339 34 2PY -0.13512 -0.01034 -0.11217 0.02380 0.00892 35 2PZ 0.04786 -0.06047 -0.03020 0.06420 -0.00297 36 3S -0.17858 -0.04615 -0.04963 0.01466 -0.00513 37 3PX -0.04614 0.04912 0.00377 -0.04640 0.00246 38 3PY 0.04964 -0.00377 -0.02297 0.02953 0.00212 39 3PZ 0.01466 -0.04640 -0.02953 0.04107 -0.00215 40 4XX -0.00513 0.00246 -0.00212 -0.00215 0.00044 41 4YY 0.01281 -0.00044 0.00328 0.00015 -0.00035 42 4ZZ -0.00402 -0.00003 -0.00266 0.00025 0.00025 43 4XY -0.00039 -0.00739 -0.00127 0.00220 -0.00015 44 4XZ -0.00254 -0.00123 -0.00166 0.00154 0.00002 45 4YZ -0.00015 0.00202 0.00061 -0.00763 -0.00007 46 4 C 1S -0.00946 -0.00355 0.00138 -0.00339 -0.00021 47 2S -0.00355 -0.00183 -0.01354 0.00363 0.00064 48 2PX 0.02400 0.01022 0.01499 0.00470 -0.00012 49 2PY 0.06831 -0.00004 0.04309 0.00459 -0.00020 50 2PZ 0.03571 0.00488 0.00465 0.01409 -0.00116 51 3S 0.01400 0.00800 -0.01649 -0.01071 0.00075 52 3PX 0.00532 0.01027 -0.00524 0.00664 0.00011 53 3PY -0.02353 -0.01113 -0.01084 0.00238 0.00035 54 3PZ 0.02169 0.00910 -0.00256 0.00672 -0.00059 55 4XX -0.00318 -0.00370 -0.00466 0.00288 -0.00005 56 4YY 0.00455 0.00080 0.00470 -0.00098 -0.00017 57 4ZZ -0.00335 0.00154 -0.00024 -0.00159 0.00008 58 4XY -0.00693 -0.00067 -0.00548 0.00086 -0.00015 59 4XZ -0.00256 0.00083 -0.00067 -0.00041 0.00008 60 4YZ -0.00723 0.00452 -0.00238 -0.00344 0.00020 61 5 C 1S 0.00005 0.00538 0.00049 0.00148 0.00016 62 2S 0.01045 -0.00990 0.00257 0.00006 -0.00054 63 2PX 0.00513 -0.00748 -0.00906 0.00140 0.00081 64 2PY 0.01115 0.00686 0.01068 0.00709 0.00101 65 2PZ -0.00755 0.01993 0.00706 -0.01608 -0.00089 66 3S 0.06265 -0.02598 0.03090 0.00043 -0.00160 67 3PX 0.01462 -0.00406 -0.00473 0.00255 0.00023 68 3PY -0.02824 -0.00094 -0.00213 0.00401 0.00070 69 3PZ 0.00444 0.01661 0.00815 -0.00988 -0.00038 70 4XX 0.00024 -0.00032 -0.00058 0.00081 -0.00002 71 4YY -0.00033 -0.00053 0.00034 0.00001 0.00001 72 4ZZ -0.00068 0.00070 0.00004 -0.00058 0.00007 73 4XY -0.00505 -0.00147 0.00126 -0.00146 0.00005 74 4XZ -0.00070 0.00038 -0.00025 -0.00022 0.00006 75 4YZ -0.00271 -0.00134 0.00079 -0.00089 0.00015 76 6 C 1S 0.02646 0.01054 -0.00462 0.00505 -0.00059 77 2S -0.06299 -0.02629 0.00455 -0.01302 0.00106 78 2PX 0.11910 0.03616 -0.03164 0.02779 -0.00199 79 2PY 0.03874 0.00959 -0.01208 0.00481 -0.00172 80 2PZ 0.06943 0.04214 -0.01554 0.00981 -0.00423 81 3S -0.15942 -0.05097 -0.00616 -0.02236 0.00107 82 3PX 0.04711 0.01253 -0.01607 0.01326 -0.00040 83 3PY 0.00139 0.02175 -0.01805 0.01121 0.00040 84 3PZ 0.01647 0.02133 -0.00627 -0.00106 -0.00182 85 4XX 0.00300 0.00084 -0.00079 0.00257 -0.00001 86 4YY 0.00011 -0.00158 -0.00040 -0.00086 -0.00016 87 4ZZ 0.00111 0.00240 0.00015 -0.00069 0.00016 88 4XY -0.00500 -0.00289 0.00040 -0.00130 0.00015 89 4XZ 0.00070 0.00204 0.00003 0.00039 0.00021 90 4YZ -0.00376 -0.00100 0.00114 -0.00144 0.00015 91 7 H 1S 0.11828 -0.04306 -0.03798 -0.07669 -0.00427 92 2S 0.00423 -0.03775 -0.02833 -0.06534 -0.00150 93 8 H 1S -0.04656 0.00112 -0.01778 0.01129 0.00126 94 2S -0.02070 0.01049 -0.01262 0.01514 0.00231 95 9 H 1S -0.00950 -0.00310 0.00480 -0.00616 0.00053 96 2S -0.04183 -0.00360 -0.00421 -0.01103 0.00103 97 10 H 1S 0.04550 0.02318 -0.01279 0.01315 -0.00100 98 2S 0.08774 0.04329 -0.00934 0.02387 -0.00053 99 11 O 1S -0.00206 0.00180 -0.00302 0.00215 0.00020 100 2S 0.01151 -0.00376 0.00952 -0.00319 -0.00040 101 2PX -0.11915 -0.00850 -0.10151 0.01075 0.00015 102 2PY -0.06341 -0.00109 -0.03501 -0.00674 0.00028 103 2PZ -0.07724 0.04438 -0.04145 -0.02306 0.00251 104 3S 0.01117 0.00308 0.01523 -0.00381 -0.00105 105 3PX -0.08488 -0.00975 -0.07286 0.00780 0.00005 106 3PY -0.03586 -0.00193 -0.02165 -0.00465 0.00037 107 3PZ -0.06077 0.03206 -0.02914 -0.01951 0.00202 108 4XX -0.00076 -0.00061 -0.00064 -0.00006 0.00002 109 4YY 0.00265 -0.00025 0.00100 0.00049 0.00004 110 4ZZ -0.00197 0.00010 -0.00102 -0.00043 0.00003 111 4XY 0.00452 0.00031 0.00377 -0.00054 0.00002 112 4XZ -0.00057 -0.00025 -0.00044 0.00026 0.00002 113 4YZ 0.00187 -0.00209 0.00124 0.00068 -0.00008 114 12 O 1S 0.00337 -0.00508 -0.00053 -0.00421 -0.00033 115 2S -0.02107 0.00521 -0.00472 0.00254 0.00069 116 2PX 0.28919 0.02728 0.03413 0.07584 0.00318 117 2PY -0.10735 -0.05635 -0.01946 -0.04540 -0.00060 118 2PZ 0.15039 0.04739 0.01668 -0.03849 -0.00509 119 3S -0.00501 0.02309 0.01138 0.01446 0.00045 120 3PX 0.21149 0.01927 0.01807 0.05878 0.00192 121 3PY -0.05571 -0.02998 -0.00654 -0.02249 -0.00055 122 3PZ 0.11143 0.04331 0.01124 -0.03032 -0.00307 123 4XX 0.00121 -0.00030 -0.00052 0.00084 -0.00006 124 4YY -0.00603 -0.00321 -0.00192 -0.00266 0.00014 125 4ZZ 0.00257 0.00062 0.00052 -0.00031 -0.00008 126 4XY 0.00854 -0.00023 0.00340 0.00166 0.00020 127 4XZ 0.00085 0.00001 -0.00016 0.00006 0.00004 128 4YZ 0.00306 -0.00070 0.00128 -0.00210 -0.00034 129 13 C 1S 0.00984 -0.00605 -0.00167 0.00794 -0.00047 130 2S -0.02012 0.01874 0.00556 -0.01783 0.00058 131 2PX -0.01280 0.01112 0.00422 -0.01176 -0.00013 132 2PY -0.04202 -0.01023 -0.02095 -0.01270 0.00098 133 2PZ 0.02886 -0.02985 -0.00885 0.02301 -0.00064 134 3S -0.01773 0.01453 -0.00248 -0.01287 0.00049 135 3PX -0.00640 0.00279 0.00718 -0.00140 0.00013 136 3PY -0.01403 -0.00430 -0.00883 -0.00174 0.00066 137 3PZ -0.00079 0.00128 0.00306 -0.00672 0.00104 138 4XX 0.00093 0.00016 -0.00040 -0.00039 -0.00007 139 4YY -0.00145 0.00193 0.00049 -0.00207 0.00004 140 4ZZ 0.00100 -0.00224 -0.00067 0.00243 0.00010 141 4XY 0.00051 0.00249 0.00041 -0.00297 -0.00009 142 4XZ -0.00284 0.00382 0.00058 -0.00407 0.00007 143 4YZ 0.00250 -0.00177 0.00122 0.00293 0.00005 144 14 H 1S -0.00997 0.01046 0.00294 -0.01267 -0.00019 145 2S -0.00350 0.00733 -0.00176 -0.01143 -0.00092 146 15 H 1S 0.01793 -0.02351 -0.00640 0.02236 -0.00009 147 2S 0.03230 -0.04529 -0.01117 0.04694 -0.00086 148 16 C 1S 0.00499 -0.00828 0.00116 0.00706 -0.00030 149 2S -0.02606 0.02023 -0.00858 -0.02279 0.00071 150 2PX -0.02359 0.01785 -0.00606 -0.03727 -0.00034 151 2PY 0.03919 -0.01729 0.01190 0.01643 -0.00050 152 2PZ -0.01840 -0.02272 0.00137 0.00766 0.00042 153 3S -0.03012 0.02537 -0.00051 -0.03114 0.00082 154 3PX -0.01035 0.02735 -0.00683 -0.04063 -0.00024 155 3PY 0.01258 -0.00766 -0.00961 0.00803 -0.00046 156 3PZ -0.01339 -0.01665 -0.00028 0.00951 0.00030 157 4XX 0.00341 -0.00381 -0.00158 0.00426 -0.00024 158 4YY -0.00018 0.00131 0.00144 -0.00149 0.00010 159 4ZZ -0.00081 0.00021 -0.00016 -0.00033 0.00007 160 4XY 0.00040 0.00032 -0.00032 -0.00002 0.00003 161 4XZ -0.00209 0.00373 0.00107 -0.00348 0.00016 162 4YZ 0.00129 -0.00051 0.00082 0.00073 0.00000 163 17 H 1S 0.00777 -0.00045 0.00771 -0.00427 0.00020 164 2S 0.01580 -0.00067 0.02242 0.00056 0.00048 165 18 C 1S 0.00336 0.00043 -0.00045 0.00299 -0.00022 166 2S -0.00405 0.00587 -0.00025 -0.00258 0.00033 167 2PX -0.03428 0.05451 0.01170 -0.04043 0.00326 168 2PY 0.01499 -0.00408 -0.00192 0.00938 -0.00019 169 2PZ 0.04233 -0.04380 -0.01988 0.05283 -0.00309 170 3S -0.00271 0.01079 -0.01093 -0.01191 -0.00025 171 3PX -0.02514 0.04503 0.00702 -0.03912 0.00215 172 3PY 0.00927 -0.00868 0.00146 0.00946 -0.00016 173 3PZ 0.03001 -0.03637 -0.01623 0.03656 -0.00208 174 4XX -0.00038 0.00066 -0.00048 -0.00080 -0.00001 175 4YY 0.00034 0.00006 0.00066 -0.00041 0.00005 176 4ZZ -0.00003 -0.00059 0.00000 0.00038 -0.00001 177 4XY 0.00255 0.00019 -0.00071 0.00079 -0.00022 178 4XZ -0.00121 0.00130 -0.00017 -0.00105 0.00007 179 4YZ -0.00131 -0.00026 0.00086 0.00102 0.00015 180 19 H 1S -0.00254 -0.00146 0.00117 -0.00573 0.00014 181 2S -0.00510 0.00315 -0.00042 -0.01038 0.00032 182 20 C 1S 0.01382 -0.00214 -0.00408 0.00083 -0.00105 183 2S 0.00283 0.00357 0.01196 0.00779 0.00174 184 2PX 0.01789 -0.05486 0.00248 0.07719 0.00071 185 2PY 0.01923 -0.00741 0.01152 0.01176 0.00089 186 2PZ 0.00296 0.07224 0.01412 -0.05998 -0.00358 187 3S -0.00437 0.00433 0.01641 0.00595 0.00293 188 3PX 0.00233 -0.03929 -0.00219 0.05620 0.00136 189 3PY -0.00873 0.00560 0.01047 -0.00929 0.00047 190 3PZ 0.01417 0.04658 0.00818 -0.03785 -0.00205 191 4XX 0.00430 -0.00214 -0.00189 0.00262 -0.00025 192 4YY -0.00466 0.00315 0.00057 -0.00280 0.00007 193 4ZZ 0.00026 -0.00258 0.00013 0.00123 0.00008 194 4XY 0.00069 -0.00052 0.00067 0.00123 -0.00005 195 4XZ -0.00475 0.00385 0.00166 -0.00339 0.00027 196 4YZ 0.00120 0.00098 -0.00003 -0.00022 -0.00006 197 21 H 1S -0.01877 0.01529 0.00150 -0.01249 -0.00008 198 2S -0.04504 0.02282 0.00305 -0.03404 -0.00060 199 22 C 1S 0.00164 -0.00867 0.00116 -0.00058 -0.00091 200 2S -0.01160 0.00980 0.00306 -0.00749 0.00150 201 2PX -0.04473 0.00130 0.01359 -0.01574 0.00554 202 2PY -0.00485 -0.00310 0.00279 -0.00400 -0.00034 203 2PZ 0.04558 -0.00315 -0.01752 -0.00988 -0.00389 204 3S 0.01242 -0.01149 -0.00140 0.01862 0.00029 205 3PX -0.02823 -0.00081 0.00871 -0.00230 0.00316 206 3PY -0.00093 -0.00869 0.00253 0.00489 -0.00006 207 3PZ 0.03700 -0.00929 -0.01567 0.00776 -0.00326 208 4XX 0.00094 -0.00319 -0.00001 0.00360 0.00012 209 4YY -0.00131 0.00141 -0.00013 -0.00068 -0.00002 210 4ZZ 0.00041 0.00265 0.00023 -0.00232 -0.00012 211 4XY -0.00141 0.00299 0.00091 -0.00178 0.00009 212 4XZ -0.00068 0.00231 0.00052 -0.00091 0.00009 213 4YZ 0.00173 -0.00243 -0.00075 0.00340 -0.00009 214 23 H 1S -0.00166 0.00698 0.00231 0.00926 0.00012 215 2S 0.00011 0.00246 0.00133 0.01124 -0.00015 26 27 28 29 30 26 4YY 0.00091 27 4ZZ -0.00017 0.00083 28 4XY 0.00001 0.00024 0.00099 29 4XZ -0.00031 0.00012 -0.00009 0.00067 30 4YZ -0.00011 0.00025 0.00037 0.00030 0.00118 31 3 C 1S -0.00643 0.00232 -0.00037 0.00067 0.00047 32 2S 0.01084 -0.00554 0.00087 -0.00140 -0.00069 33 2PX -0.00022 -0.00072 0.01257 -0.00142 -0.00004 34 2PY -0.00632 0.00970 -0.00226 0.00213 -0.00074 35 2PZ -0.00017 -0.00020 -0.00001 0.00133 0.01332 36 3S 0.01281 -0.00402 0.00039 -0.00254 0.00015 37 3PX -0.00044 -0.00003 0.00739 -0.00123 -0.00202 38 3PY -0.00328 0.00266 -0.00127 0.00166 0.00061 39 3PZ 0.00015 0.00025 -0.00220 0.00154 0.00763 40 4XX -0.00035 0.00025 0.00015 0.00002 0.00007 41 4YY 0.00004 -0.00026 0.00000 0.00016 0.00009 42 4ZZ -0.00026 0.00037 -0.00034 0.00006 -0.00015 43 4XY 0.00000 0.00034 0.00044 -0.00007 0.00058 44 4XZ 0.00016 0.00006 0.00007 -0.00001 -0.00019 45 4YZ -0.00009 0.00015 0.00058 0.00019 0.00075 46 4 C 1S -0.00053 -0.00047 -0.00161 0.00006 -0.00117 47 2S 0.00092 0.00129 0.00339 -0.00011 0.00241 48 2PX -0.00177 -0.00130 -0.00429 -0.00058 -0.00579 49 2PY -0.00147 -0.00002 -0.00438 -0.00006 -0.00215 50 2PZ -0.00111 -0.00051 -0.00538 0.00088 -0.00015 51 3S -0.00040 0.00183 0.00376 0.00011 0.00335 52 3PX -0.00006 -0.00086 -0.00043 -0.00045 -0.00175 53 3PY -0.00027 0.00099 -0.00174 0.00025 -0.00079 54 3PZ -0.00002 -0.00041 -0.00129 0.00037 0.00061 55 4XX 0.00006 0.00008 -0.00027 0.00009 0.00026 56 4YY 0.00012 -0.00027 0.00000 -0.00013 -0.00013 57 4ZZ -0.00004 0.00007 0.00001 0.00001 -0.00034 58 4XY 0.00025 0.00002 0.00032 0.00001 0.00047 59 4XZ 0.00010 0.00002 0.00009 -0.00003 -0.00022 60 4YZ 0.00017 -0.00012 0.00054 -0.00016 -0.00014 61 5 C 1S 0.00001 -0.00020 0.00050 0.00016 0.00027 62 2S 0.00000 0.00010 -0.00124 -0.00029 -0.00073 63 2PX 0.00061 -0.00098 0.00124 -0.00104 0.00102 64 2PY -0.00106 0.00006 -0.00141 0.00100 -0.00131 65 2PZ 0.00025 0.00122 0.00130 0.00065 0.00089 66 3S -0.00011 0.00036 -0.00339 -0.00020 -0.00220 67 3PX 0.00026 -0.00054 0.00104 -0.00043 0.00104 68 3PY -0.00039 0.00004 -0.00145 0.00045 -0.00089 69 3PZ -0.00001 0.00052 0.00092 0.00032 0.00068 70 4XX 0.00002 0.00004 0.00004 0.00005 0.00015 71 4YY -0.00003 0.00003 -0.00005 0.00001 -0.00001 72 4ZZ 0.00001 -0.00002 0.00012 -0.00003 -0.00006 73 4XY -0.00004 0.00014 0.00018 0.00012 0.00007 74 4XZ 0.00000 -0.00001 0.00013 0.00000 0.00001 75 4YZ -0.00003 -0.00003 0.00008 0.00003 0.00012 76 6 C 1S 0.00030 -0.00074 -0.00059 -0.00048 -0.00058 77 2S -0.00038 0.00162 0.00117 0.00101 0.00132 78 2PX 0.00232 -0.00429 -0.00248 -0.00402 -0.00076 79 2PY 0.00090 -0.00134 -0.00087 -0.00155 -0.00055 80 2PZ 0.00169 0.00001 -0.00056 -0.00116 -0.00232 81 3S 0.00001 0.00341 0.00298 0.00059 0.00391 82 3PX 0.00149 -0.00257 -0.00210 -0.00183 -0.00124 83 3PY -0.00030 -0.00113 -0.00109 -0.00023 -0.00103 84 3PZ 0.00104 0.00008 -0.00052 -0.00025 -0.00181 85 4XX -0.00010 0.00001 -0.00018 0.00017 -0.00018 86 4YY 0.00016 0.00005 0.00002 -0.00012 0.00004 87 4ZZ -0.00002 -0.00016 -0.00010 -0.00001 -0.00003 88 4XY -0.00004 0.00016 0.00010 0.00014 0.00004 89 4XZ -0.00014 -0.00010 -0.00012 0.00015 -0.00010 90 4YZ -0.00006 0.00011 0.00004 0.00009 0.00012 91 7 H 1S -0.00388 0.00628 0.00624 0.00724 0.01140 92 2S -0.00311 0.00631 0.00621 0.00437 0.00923 93 8 H 1S 0.00198 0.00068 -0.00470 -0.00025 -0.00775 94 2S -0.00081 0.00097 -0.00490 0.00013 -0.00713 95 9 H 1S -0.00008 0.00031 0.00079 0.00024 0.00051 96 2S -0.00008 0.00073 0.00237 0.00041 0.00136 97 10 H 1S 0.00075 -0.00123 -0.00115 -0.00098 -0.00096 98 2S -0.00060 -0.00192 -0.00186 -0.00042 -0.00187 99 11 O 1S 0.00018 0.00016 0.00000 0.00008 0.00000 100 2S -0.00022 -0.00012 -0.00026 -0.00023 0.00002 101 2PX -0.00025 0.00210 0.00139 0.00070 0.00332 102 2PY 0.00030 -0.00015 0.00162 0.00032 0.00047 103 2PZ -0.00011 0.00030 0.00301 -0.00124 -0.00143 104 3S 0.00028 -0.00169 0.00074 -0.00032 0.00024 105 3PX -0.00014 0.00182 0.00115 0.00064 0.00295 106 3PY -0.00001 0.00033 0.00073 0.00019 0.00017 107 3PZ -0.00002 0.00023 0.00275 -0.00103 -0.00121 108 4XX 0.00000 0.00005 -0.00006 0.00002 0.00002 109 4YY -0.00004 0.00011 -0.00006 -0.00001 -0.00001 110 4ZZ 0.00000 0.00005 -0.00001 -0.00001 -0.00005 111 4XY 0.00003 -0.00004 0.00005 -0.00001 0.00001 112 4XZ -0.00001 0.00003 -0.00001 0.00001 -0.00002 113 4YZ 0.00003 0.00001 0.00003 0.00003 0.00007 114 12 O 1S -0.00116 -0.00001 0.00036 0.00003 0.00031 115 2S 0.00262 0.00052 -0.00070 -0.00048 -0.00048 116 2PX -0.00707 -0.00172 -0.00023 -0.00141 0.00350 117 2PY 0.00776 -0.00118 -0.00542 -0.00378 -0.00246 118 2PZ -0.00183 0.00402 0.00427 0.00402 -0.00353 119 3S 0.00214 -0.00076 0.00102 -0.00012 -0.00050 120 3PX -0.00500 -0.00112 -0.00089 -0.00072 0.00191 121 3PY 0.00436 -0.00114 -0.00280 -0.00224 -0.00140 122 3PZ -0.00150 0.00218 0.00270 0.00279 -0.00246 123 4XX -0.00012 0.00008 0.00007 0.00001 0.00006 124 4YY 0.00033 -0.00005 -0.00050 -0.00012 -0.00017 125 4ZZ -0.00013 0.00011 0.00016 0.00003 0.00009 126 4XY -0.00027 -0.00004 0.00020 -0.00016 0.00037 127 4XZ -0.00006 -0.00001 -0.00001 0.00001 0.00008 128 4YZ -0.00001 0.00037 0.00033 0.00019 -0.00016 129 13 C 1S 0.00018 -0.00069 -0.00023 0.00040 0.00004 130 2S -0.00077 0.00105 0.00042 -0.00095 -0.00037 131 2PX -0.00050 0.00155 0.00072 -0.00112 0.00023 132 2PY 0.00062 -0.00108 0.00005 0.00091 -0.00082 133 2PZ 0.00122 -0.00249 -0.00037 0.00242 0.00034 134 3S -0.00118 0.00153 0.00007 -0.00021 0.00004 135 3PX -0.00003 0.00007 0.00020 -0.00139 0.00020 136 3PY 0.00022 -0.00085 -0.00042 0.00012 -0.00117 137 3PZ 0.00046 -0.00175 0.00072 0.00041 -0.00074 138 4XX 0.00004 -0.00001 0.00003 0.00013 0.00001 139 4YY -0.00001 0.00007 0.00012 -0.00007 -0.00011 140 4ZZ -0.00003 -0.00009 -0.00012 0.00000 0.00008 141 4XY 0.00004 -0.00006 -0.00019 0.00014 0.00027 142 4XZ -0.00006 0.00016 0.00015 -0.00008 -0.00009 143 4YZ -0.00009 0.00007 0.00016 -0.00020 -0.00017 144 14 H 1S -0.00026 0.00093 0.00063 -0.00017 0.00000 145 2S -0.00009 0.00136 0.00053 0.00085 0.00012 146 15 H 1S 0.00047 -0.00158 -0.00088 0.00122 0.00040 147 2S 0.00056 -0.00141 -0.00200 0.00104 0.00148 148 16 C 1S 0.00008 -0.00017 0.00035 -0.00011 -0.00041 149 2S -0.00004 0.00036 -0.00036 0.00032 0.00049 150 2PX 0.00010 -0.00065 -0.00478 0.00159 0.00437 151 2PY -0.00007 -0.00033 0.00108 -0.00031 -0.00093 152 2PZ -0.00024 0.00098 0.00403 -0.00206 -0.00447 153 3S 0.00020 0.00037 0.00045 -0.00023 0.00088 154 3PX -0.00010 -0.00047 -0.00315 0.00233 0.00400 155 3PY -0.00049 0.00053 -0.00040 0.00099 0.00043 156 3PZ 0.00001 0.00063 0.00310 -0.00139 -0.00262 157 4XX 0.00005 0.00011 -0.00004 0.00009 0.00019 158 4YY -0.00011 0.00006 0.00012 -0.00013 -0.00012 159 4ZZ 0.00001 -0.00013 -0.00016 0.00008 -0.00001 160 4XY 0.00000 0.00001 0.00004 0.00007 -0.00007 161 4XZ -0.00006 -0.00002 0.00021 -0.00005 -0.00014 162 4YZ 0.00002 -0.00005 -0.00001 -0.00004 0.00002 163 17 H 1S -0.00017 0.00003 0.00084 -0.00049 -0.00086 164 2S -0.00002 -0.00057 0.00134 -0.00148 -0.00220 165 18 C 1S -0.00016 -0.00023 -0.00007 -0.00017 0.00003 166 2S 0.00019 0.00020 0.00075 0.00020 -0.00020 167 2PX -0.00046 -0.00164 0.00012 -0.00011 -0.00041 168 2PY -0.00032 0.00009 0.00047 -0.00043 0.00021 169 2PZ 0.00073 0.00199 0.00089 0.00065 0.00002 170 3S 0.00027 -0.00043 -0.00098 0.00183 0.00097 171 3PX -0.00043 -0.00152 -0.00071 0.00059 -0.00009 172 3PY -0.00010 0.00042 0.00106 -0.00056 0.00011 173 3PZ 0.00027 0.00128 -0.00008 0.00065 0.00076 174 4XX -0.00001 -0.00002 -0.00021 0.00006 0.00023 175 4YY -0.00002 -0.00004 0.00005 -0.00002 -0.00004 176 4ZZ 0.00000 0.00005 0.00017 -0.00006 -0.00015 177 4XY 0.00006 0.00005 -0.00014 0.00017 0.00015 178 4XZ -0.00003 0.00003 0.00010 -0.00003 -0.00004 179 4YZ -0.00003 0.00000 0.00024 -0.00017 -0.00022 180 19 H 1S -0.00018 -0.00009 -0.00003 -0.00021 0.00022 181 2S -0.00030 -0.00030 -0.00070 0.00005 0.00025 182 20 C 1S -0.00018 -0.00061 -0.00072 0.00107 0.00083 183 2S -0.00109 0.00031 0.00165 -0.00311 -0.00180 184 2PX -0.00191 0.00310 0.00283 -0.00443 -0.00284 185 2PY -0.00182 0.00148 -0.00076 -0.00125 0.00050 186 2PZ 0.00143 0.00071 -0.00181 0.00248 0.00250 187 3S -0.00112 -0.00104 0.00142 -0.00442 -0.00285 188 3PX -0.00130 0.00190 0.00243 -0.00321 -0.00372 189 3PY -0.00007 -0.00048 -0.00020 -0.00073 -0.00009 190 3PZ 0.00093 -0.00023 -0.00165 0.00197 0.00144 191 4XX 0.00004 0.00002 -0.00033 0.00031 0.00019 192 4YY 0.00007 0.00002 0.00009 -0.00011 -0.00011 193 4ZZ -0.00005 0.00004 0.00013 -0.00001 0.00006 194 4XY -0.00002 0.00005 -0.00001 -0.00011 0.00003 195 4XZ 0.00000 -0.00009 0.00015 -0.00016 -0.00021 196 4YZ -0.00006 0.00012 -0.00003 0.00005 0.00004 197 21 H 1S 0.00083 -0.00048 0.00119 -0.00063 -0.00105 198 2S 0.00160 -0.00074 0.00106 0.00046 -0.00037 199 22 C 1S -0.00016 0.00017 0.00022 -0.00032 0.00031 200 2S 0.00012 -0.00108 -0.00042 0.00035 -0.00050 201 2PX -0.00147 -0.00185 0.00297 -0.00325 -0.00325 202 2PY 0.00009 0.00068 0.00030 0.00003 -0.00017 203 2PZ 0.00121 -0.00023 -0.00375 0.00363 0.00374 204 3S -0.00011 0.00062 0.00085 0.00029 -0.00081 205 3PX -0.00099 -0.00019 0.00313 -0.00226 -0.00262 206 3PY -0.00021 0.00084 0.00100 -0.00057 -0.00002 207 3PZ 0.00075 0.00071 -0.00255 0.00257 0.00245 208 4XX -0.00011 0.00006 0.00008 -0.00023 -0.00011 209 4YY 0.00007 -0.00001 0.00001 0.00004 -0.00006 210 4ZZ 0.00005 0.00000 -0.00009 0.00012 0.00007 211 4XY -0.00001 -0.00002 -0.00004 0.00001 0.00002 212 4XZ -0.00003 -0.00002 -0.00001 -0.00004 -0.00008 213 4YZ -0.00002 0.00016 0.00006 -0.00002 -0.00002 214 23 H 1S 0.00001 0.00031 0.00007 -0.00013 -0.00036 215 2S -0.00020 0.00099 0.00065 -0.00040 -0.00025 31 32 33 34 35 31 3 C 1S 2.05570 32 2S -0.05925 0.31848 33 2PX -0.00145 0.00603 0.36792 34 2PY -0.00313 -0.00003 0.00064 0.42070 35 2PZ 0.00509 -0.01187 0.04034 -0.01215 0.37980 36 3S -0.23487 0.34192 0.02016 0.08049 0.05802 37 3PX -0.00487 -0.00053 0.20170 0.00184 -0.02940 38 3PY 0.00427 0.00181 -0.01374 0.12904 0.01197 39 3PZ -0.01642 0.00748 -0.03534 0.01924 0.20402 40 4XX -0.01342 -0.00942 0.00694 0.00696 0.00255 41 4YY -0.01639 -0.00197 -0.00184 -0.01326 -0.00063 42 4ZZ -0.01493 -0.00559 -0.00818 0.01014 -0.00505 43 4XY -0.00011 0.00025 0.00529 0.00319 0.01098 44 4XZ -0.00417 0.00847 0.00179 0.00834 -0.00361 45 4YZ 0.00260 -0.00512 0.01088 -0.00333 0.00928 46 4 C 1S 0.01410 -0.02937 -0.05421 -0.03584 -0.03570 47 2S -0.02991 0.05355 0.11390 0.08052 0.07604 48 2PX 0.05447 -0.10875 -0.12923 -0.12701 -0.15562 49 2PY 0.03295 -0.05774 -0.12235 -0.06352 -0.06848 50 2PZ 0.03102 -0.06074 -0.15352 -0.06393 -0.00962 51 3S 0.01361 0.00613 0.10633 0.06222 0.06648 52 3PX -0.00831 -0.00204 0.00043 -0.01552 -0.02881 53 3PY -0.01167 -0.00243 -0.04375 0.02769 -0.02109 54 3PZ -0.00553 0.00370 -0.03084 -0.00488 0.02276 55 4XX -0.00336 0.00494 -0.00727 0.00795 0.00620 56 4YY 0.00102 -0.00259 -0.00115 -0.01302 -0.00256 57 4ZZ -0.00038 -0.00066 -0.00048 0.00147 -0.00968 58 4XY -0.00616 0.01145 0.00962 0.00448 0.01227 59 4XZ -0.00314 0.00548 0.00265 0.00533 -0.00499 60 4YZ -0.00441 0.00839 0.01350 0.00320 -0.00092 61 5 C 1S -0.00564 0.01175 0.01769 0.00621 0.01187 62 2S 0.01232 -0.02527 -0.04102 -0.01336 -0.02702 63 2PX -0.01708 0.03726 0.03870 0.02442 0.04430 64 2PY 0.00730 -0.01625 -0.02377 -0.01525 -0.01907 65 2PZ -0.01143 0.02602 0.05047 0.01121 0.01410 66 3S 0.01895 -0.05252 -0.10667 -0.03209 -0.07042 67 3PX -0.00570 0.01792 0.02462 0.00840 0.03456 68 3PY 0.01124 -0.01031 -0.03862 -0.01389 -0.02527 69 3PZ -0.00317 0.01097 0.03511 -0.00051 0.00556 70 4XX -0.00107 0.00200 0.00238 0.00215 0.00510 71 4YY 0.00030 -0.00038 -0.00286 -0.00048 -0.00135 72 4ZZ -0.00042 0.00073 0.00402 0.00043 -0.00092 73 4XY -0.00061 0.00121 0.00264 0.00036 0.00049 74 4XZ -0.00054 0.00098 0.00430 0.00101 0.00141 75 4YZ -0.00064 0.00115 0.00031 0.00090 0.00230 76 6 C 1S -0.00069 0.00077 0.00555 -0.00244 -0.00019 77 2S 0.00021 -0.00157 -0.01296 0.00579 0.00136 78 2PX -0.00316 0.00830 -0.00043 -0.00711 0.01692 79 2PY 0.00158 -0.00249 -0.00595 0.00155 -0.00728 80 2PZ -0.00066 0.00269 0.03301 -0.01354 -0.02480 81 3S 0.00733 0.00253 -0.03113 0.00701 0.00478 82 3PX -0.00679 0.00921 -0.00478 -0.00346 0.00892 83 3PY 0.00348 0.00163 0.00504 0.00786 -0.00252 84 3PZ -0.00313 0.00379 0.02446 -0.01004 -0.01980 85 4XX -0.00011 -0.00006 -0.00065 0.00096 0.00097 86 4YY 0.00010 -0.00001 -0.00081 -0.00079 -0.00006 87 4ZZ -0.00011 -0.00011 0.00124 -0.00014 -0.00087 88 4XY -0.00050 0.00116 0.00098 0.00208 0.00181 89 4XZ 0.00023 -0.00038 0.00080 0.00036 -0.00022 90 4YZ -0.00034 0.00083 0.00133 0.00110 0.00089 91 7 H 1S 0.01197 -0.02568 0.00897 0.03919 0.01495 92 2S 0.01510 -0.02813 0.02641 0.06258 0.02568 93 8 H 1S -0.06124 0.11770 -0.12229 0.13333 -0.19795 94 2S -0.01187 0.02691 -0.10880 0.09888 -0.16588 95 9 H 1S -0.00676 0.01375 0.02259 0.00859 0.01593 96 2S -0.01486 0.02719 0.05707 0.02511 0.03574 97 10 H 1S 0.00094 -0.00128 0.00183 -0.00861 -0.00421 98 2S 0.00686 -0.01142 -0.00041 -0.00560 -0.01314 99 11 O 1S -0.00282 0.00538 0.00269 0.01047 0.00110 100 2S 0.00573 -0.01244 -0.00991 -0.02305 -0.00482 101 2PX -0.02875 0.04842 0.03561 0.06771 0.06075 102 2PY -0.01286 0.02094 0.03201 0.03672 0.01486 103 2PZ -0.01870 0.03916 0.05631 0.03709 -0.01522 104 3S 0.01054 -0.00576 0.00904 -0.06020 0.00908 105 3PX -0.02226 0.04014 0.02835 0.05880 0.05469 106 3PY -0.00754 0.00936 0.01420 0.03123 0.00268 107 3PZ -0.01415 0.03117 0.05524 0.03007 -0.01596 108 4XX -0.00073 0.00007 -0.00144 0.00219 0.00019 109 4YY -0.00002 -0.00077 -0.00027 0.00142 -0.00038 110 4ZZ -0.00080 -0.00001 -0.00054 0.00128 -0.00166 111 4XY -0.00012 0.00047 0.00192 0.00084 0.00157 112 4XZ -0.00003 0.00022 -0.00008 0.00114 -0.00063 113 4YZ -0.00014 -0.00014 0.00204 0.00025 0.00108 114 12 O 1S 0.00112 -0.00269 -0.00134 0.00581 -0.00050 115 2S -0.00244 0.00561 0.00155 -0.01227 0.00035 116 2PX 0.00875 -0.01347 -0.01939 0.04402 0.01402 117 2PY -0.00730 0.01951 -0.00015 -0.03258 0.00568 118 2PZ 0.00892 -0.01485 0.04297 0.00419 -0.02967 119 3S -0.00776 0.01514 0.01518 -0.04220 0.00505 120 3PX 0.00629 -0.01109 -0.02014 0.03629 0.00811 121 3PY -0.00507 0.01375 0.00265 -0.02808 0.00590 122 3PZ 0.00720 -0.01269 0.03289 0.00289 -0.02553 123 4XX 0.00016 -0.00068 -0.00101 0.00181 -0.00015 124 4YY 0.00018 -0.00001 -0.00067 0.00068 0.00003 125 4ZZ 0.00014 -0.00062 -0.00011 0.00110 -0.00069 126 4XY -0.00005 0.00014 -0.00073 0.00054 0.00089 127 4XZ 0.00019 -0.00035 -0.00026 0.00081 0.00026 128 4YZ 0.00012 -0.00013 0.00159 -0.00026 -0.00090 129 13 C 1S -0.00249 0.00412 -0.00644 -0.00119 0.00897 130 2S 0.00450 -0.01054 0.01936 0.00279 -0.02617 131 2PX 0.00323 -0.00794 0.00634 -0.00064 -0.01441 132 2PY -0.00092 -0.00548 -0.01019 -0.00362 -0.00479 133 2PZ -0.00610 0.01411 -0.02265 -0.00489 0.02854 134 3S 0.00837 -0.01590 0.01500 0.02179 -0.02515 135 3PX 0.00299 -0.00317 -0.00044 -0.01578 0.00254 136 3PY -0.00112 -0.00344 -0.00946 -0.00222 -0.01221 137 3PZ -0.00300 0.00400 0.01009 -0.00988 -0.00551 138 4XX -0.00038 0.00042 0.00076 0.00002 -0.00085 139 4YY 0.00016 -0.00069 0.00211 -0.00003 -0.00291 140 4ZZ -0.00054 0.00051 -0.00273 0.00116 0.00379 141 4XY -0.00015 0.00035 -0.00275 -0.00001 0.00375 142 4XZ 0.00088 -0.00179 0.00432 0.00033 -0.00582 143 4YZ 0.00027 0.00013 0.00295 0.00032 -0.00285 144 14 H 1S 0.00274 -0.00604 0.01116 -0.00133 -0.01883 145 2S 0.00137 -0.00403 0.00732 0.00679 -0.02273 146 15 H 1S -0.00434 0.00904 -0.02162 0.00140 0.02960 147 2S -0.00623 0.01436 -0.05337 0.00331 0.06454 148 16 C 1S -0.00219 0.00203 0.00549 0.00058 -0.00730 149 2S 0.00171 -0.01398 -0.00683 -0.00216 0.01153 150 2PX -0.00623 0.00575 -0.09397 0.01781 0.08418 151 2PY 0.00161 0.00146 0.01402 -0.01101 -0.01058 152 2PZ 0.00549 -0.00899 0.07586 -0.01523 -0.09386 153 3S 0.01600 -0.01074 0.00315 -0.01240 0.01789 154 3PX 0.00175 -0.00448 -0.05777 0.01569 0.06835 155 3PY -0.00381 -0.00250 -0.00799 0.01864 0.00621 156 3PZ -0.00315 0.00129 0.05629 -0.00852 -0.05215 157 4XX -0.00129 0.00225 -0.00174 0.00209 0.00414 158 4YY 0.00043 -0.00208 0.00353 -0.00136 -0.00324 159 4ZZ -0.00073 0.00042 -0.00380 0.00071 0.00031 160 4XY 0.00010 -0.00034 0.00145 0.00104 -0.00123 161 4XZ 0.00116 -0.00307 0.00573 -0.00240 -0.00370 162 4YZ 0.00010 0.00021 -0.00087 -0.00149 0.00138 163 17 H 1S 0.00398 -0.00764 0.01416 -0.01225 -0.01427 164 2S 0.00633 -0.00763 0.02578 -0.02883 -0.03793 165 18 C 1S -0.00144 0.00204 -0.00497 0.00109 -0.00045 166 2S 0.00344 -0.00523 0.02040 -0.00484 0.00009 167 2PX 0.00841 -0.01939 0.01889 -0.01022 0.00011 168 2PY 0.00051 -0.00238 0.00523 -0.00224 0.00198 169 2PZ -0.00666 0.01539 0.00176 0.00986 -0.00746 170 3S -0.00475 -0.00232 -0.01648 0.00697 0.01960 171 3PX 0.00385 -0.01480 0.00361 -0.00363 -0.00094 172 3PY 0.00047 0.00202 0.01714 -0.00204 0.00013 173 3PZ -0.00686 0.01175 -0.01415 0.01546 0.00809 174 4XX -0.00048 0.00017 -0.00460 0.00072 0.00457 175 4YY 0.00006 -0.00027 0.00185 -0.00052 -0.00067 176 4ZZ -0.00002 -0.00003 0.00330 -0.00034 -0.00339 177 4XY -0.00032 0.00069 -0.00322 0.00038 0.00260 178 4XZ 0.00047 -0.00112 0.00314 -0.00019 -0.00085 179 4YZ 0.00050 -0.00061 0.00407 -0.00096 -0.00285 180 19 H 1S 0.00115 -0.00235 0.00183 -0.00174 0.00329 181 2S 0.00003 -0.00301 -0.00835 0.00292 0.00051 182 20 C 1S -0.00138 0.00253 -0.00948 -0.00180 0.00910 183 2S 0.00437 -0.00366 0.02428 0.00626 -0.02179 184 2PX 0.00315 -0.00497 0.02520 0.01756 -0.02283 185 2PY 0.00497 -0.00682 0.01735 0.01272 -0.01634 186 2PZ -0.00052 0.00329 -0.01188 -0.01603 0.00967 187 3S -0.00204 -0.00498 0.02384 -0.00561 -0.03620 188 3PX 0.00196 -0.00329 0.03415 0.02261 -0.04063 189 3PY -0.00255 -0.00104 0.00745 -0.01962 -0.00690 190 3PZ -0.00020 0.00214 -0.01414 -0.01359 0.00863 191 4XX -0.00061 0.00105 -0.00574 0.00133 0.00424 192 4YY 0.00000 -0.00032 0.00179 -0.00057 -0.00177 193 4ZZ 0.00029 -0.00014 0.00093 0.00060 0.00025 194 4XY -0.00031 0.00029 -0.00060 -0.00101 0.00046 195 4XZ 0.00050 -0.00081 0.00514 -0.00091 -0.00443 196 4YZ 0.00040 -0.00049 0.00108 0.00134 -0.00110 197 21 H 1S -0.00110 0.00190 0.00345 -0.00941 -0.00332 198 2S -0.00273 0.00247 0.00405 -0.02680 0.00272 199 22 C 1S -0.00065 0.00016 -0.00212 -0.00050 0.00103 200 2S 0.00087 -0.00050 0.00557 -0.00086 -0.00423 201 2PX 0.00838 -0.01597 0.06594 -0.00322 -0.04621 202 2PY 0.00159 -0.00077 0.00743 0.00037 -0.00371 203 2PZ -0.00802 0.01637 -0.06823 0.00707 0.04569 204 3S 0.00403 0.00222 0.01990 0.01250 -0.00972 205 3PX 0.00828 -0.01167 0.06370 0.00182 -0.04066 206 3PY 0.00289 -0.00108 0.01665 0.00365 -0.00388 207 3PZ -0.00469 0.01116 -0.05171 0.01245 0.03488 208 4XX -0.00008 -0.00003 0.00023 0.00097 -0.00056 209 4YY -0.00008 0.00007 0.00072 -0.00053 -0.00006 210 4ZZ -0.00022 0.00024 -0.00043 -0.00044 -0.00012 211 4XY 0.00031 -0.00080 0.00067 -0.00068 -0.00004 212 4XZ 0.00026 -0.00049 0.00187 0.00021 -0.00133 213 4YZ -0.00020 0.00046 0.00069 0.00115 -0.00076 214 23 H 1S 0.00034 -0.00080 0.00396 -0.00080 -0.00263 215 2S 0.00157 -0.00211 0.01268 0.00353 -0.00575 36 37 38 39 40 36 3S 0.55075 37 3PX 0.01593 0.12663 38 3PY -0.01134 -0.01126 0.06783 39 3PZ 0.07121 -0.04359 0.01222 0.13017 40 4XX -0.00827 0.00319 0.00109 0.00064 0.00095 41 4YY -0.00616 -0.00122 -0.00211 -0.00146 -0.00022 42 4ZZ -0.00366 -0.00361 0.00275 -0.00119 0.00022 43 4XY 0.00170 0.00106 0.00161 0.00483 0.00015 44 4XZ 0.00908 0.00097 0.00240 -0.00178 -0.00012 45 4YZ -0.00632 0.00448 -0.00137 0.00268 0.00037 46 4 C 1S 0.02047 -0.00032 -0.01645 0.00412 -0.00327 47 2S -0.00257 0.01740 0.02633 0.00530 0.00582 48 2PX -0.15402 -0.06002 -0.06616 -0.06796 0.00285 49 2PY -0.11317 -0.06879 0.01884 -0.04958 -0.00502 50 2PZ -0.09140 -0.08585 -0.03002 -0.00431 -0.00416 51 3S -0.04889 0.02053 0.01591 0.00172 0.00585 52 3PX 0.01467 0.00581 -0.01071 -0.00697 0.00135 53 3PY 0.03226 -0.00951 0.00583 0.00581 -0.00146 54 3PZ 0.00647 -0.01867 0.00173 0.00789 -0.00264 55 4XX 0.01428 -0.00335 0.00142 0.00731 -0.00008 56 4YY -0.00719 -0.00023 -0.00239 -0.00309 -0.00028 57 4ZZ 0.00110 0.00265 -0.00105 -0.00352 -0.00012 58 4XY 0.02904 0.00486 -0.00057 0.00827 -0.00005 59 4XZ 0.00489 0.00183 0.00105 -0.00290 0.00000 60 4YZ 0.01824 0.00918 -0.00088 -0.00295 -0.00028 61 5 C 1S 0.02646 0.01054 0.00462 0.00505 -0.00059 62 2S -0.06299 -0.02629 -0.00455 -0.01303 0.00106 63 2PX 0.11910 0.03616 0.03164 0.02779 -0.00199 64 2PY -0.03875 -0.00959 -0.01208 -0.00481 0.00172 65 2PZ 0.06942 0.04213 0.01554 0.00981 -0.00423 66 3S -0.15941 -0.05096 0.00616 -0.02235 0.00107 67 3PX 0.04711 0.01254 0.01607 0.01326 -0.00040 68 3PY -0.00140 -0.02175 -0.01805 -0.01122 -0.00040 69 3PZ 0.01647 0.02133 0.00627 -0.00107 -0.00182 70 4XX 0.00300 0.00084 0.00079 0.00257 -0.00001 71 4YY 0.00011 -0.00158 0.00040 -0.00086 -0.00016 72 4ZZ 0.00111 0.00240 -0.00015 -0.00069 0.00016 73 4XY 0.00500 0.00289 0.00040 0.00130 -0.00015 74 4XZ 0.00070 0.00204 -0.00003 0.00039 0.00021 75 4YZ 0.00376 0.00100 0.00114 0.00144 -0.00015 76 6 C 1S 0.00005 0.00538 -0.00049 0.00148 0.00016 77 2S 0.01046 -0.00990 -0.00257 0.00006 -0.00054 78 2PX 0.00512 -0.00748 0.00906 0.00140 0.00081 79 2PY -0.01116 -0.00686 0.01068 -0.00709 -0.00101 80 2PZ -0.00756 0.01992 -0.00706 -0.01609 -0.00089 81 3S 0.06265 -0.02598 -0.03090 0.00043 -0.00160 82 3PX 0.01462 -0.00406 0.00473 0.00255 0.00023 83 3PY 0.02824 0.00094 -0.00213 -0.00401 -0.00070 84 3PZ 0.00444 0.01660 -0.00814 -0.00989 -0.00038 85 4XX 0.00024 -0.00032 0.00058 0.00081 -0.00002 86 4YY -0.00033 -0.00053 -0.00034 0.00001 0.00001 87 4ZZ -0.00068 0.00070 -0.00004 -0.00058 0.00007 88 4XY 0.00505 0.00147 0.00126 0.00146 -0.00005 89 4XZ -0.00070 0.00038 0.00025 -0.00022 0.00006 90 4YZ 0.00271 0.00133 0.00079 0.00089 -0.00015 91 7 H 1S -0.04656 0.00112 0.01778 0.01129 0.00126 92 2S -0.02070 0.01049 0.01262 0.01514 0.00231 93 8 H 1S 0.11828 -0.04307 0.03798 -0.07669 -0.00427 94 2S 0.00422 -0.03775 0.02833 -0.06534 -0.00150 95 9 H 1S 0.04550 0.02318 0.01279 0.01315 -0.00100 96 2S 0.08774 0.04328 0.00934 0.02387 -0.00053 97 10 H 1S -0.00950 -0.00310 -0.00480 -0.00616 0.00053 98 2S -0.04183 -0.00360 0.00421 -0.01103 0.00103 99 11 O 1S 0.00336 -0.00508 0.00053 -0.00421 -0.00033 100 2S -0.02107 0.00521 0.00472 0.00254 0.00069 101 2PX 0.28919 0.02727 -0.03414 0.07585 0.00318 102 2PY 0.10734 0.05635 -0.01947 0.04540 0.00060 103 2PZ 0.15040 0.04739 -0.01669 -0.03848 -0.00509 104 3S -0.00500 0.02309 -0.01138 0.01446 0.00045 105 3PX 0.21149 0.01927 -0.01807 0.05879 0.00192 106 3PY 0.05570 0.02998 -0.00655 0.02248 0.00054 107 3PZ 0.11144 0.04330 -0.01124 -0.03032 -0.00307 108 4XX 0.00121 -0.00030 0.00052 0.00084 -0.00006 109 4YY -0.00603 -0.00321 0.00192 -0.00266 0.00014 110 4ZZ 0.00257 0.00062 -0.00052 -0.00031 -0.00008 111 4XY -0.00854 0.00023 0.00340 -0.00166 -0.00020 112 4XZ 0.00084 0.00001 0.00016 0.00006 0.00004 113 4YZ -0.00306 0.00070 0.00128 0.00210 0.00034 114 12 O 1S -0.00206 0.00180 0.00302 0.00215 0.00020 115 2S 0.01150 -0.00376 -0.00952 -0.00319 -0.00040 116 2PX -0.11915 -0.00849 0.10152 0.01075 0.00015 117 2PY 0.06340 0.00107 -0.03501 0.00673 -0.00028 118 2PZ -0.07724 0.04438 0.04144 -0.02305 0.00251 119 3S 0.01117 0.00308 -0.01523 -0.00381 -0.00105 120 3PX -0.08488 -0.00974 0.07286 0.00780 0.00005 121 3PY 0.03586 0.00193 -0.02165 0.00465 -0.00037 122 3PZ -0.06076 0.03207 0.02914 -0.01951 0.00202 123 4XX -0.00076 -0.00061 0.00064 -0.00006 0.00002 124 4YY 0.00265 -0.00025 -0.00100 0.00049 0.00004 125 4ZZ -0.00197 0.00010 0.00102 -0.00043 0.00003 126 4XY -0.00452 -0.00031 0.00377 0.00054 -0.00002 127 4XZ -0.00057 -0.00025 0.00044 0.00026 0.00002 128 4YZ -0.00187 0.00209 0.00124 -0.00068 0.00008 129 13 C 1S 0.00984 -0.00605 0.00167 0.00794 -0.00047 130 2S -0.02012 0.01873 -0.00557 -0.01784 0.00058 131 2PX -0.01280 0.01111 -0.00422 -0.01176 -0.00013 132 2PY 0.04202 0.01022 -0.02095 0.01270 -0.00098 133 2PZ 0.02886 -0.02985 0.00884 0.02302 -0.00064 134 3S -0.01772 0.01453 0.00247 -0.01287 0.00049 135 3PX -0.00641 0.00279 -0.00718 -0.00141 0.00013 136 3PY 0.01403 0.00430 -0.00883 0.00174 -0.00066 137 3PZ -0.00079 0.00128 -0.00306 -0.00671 0.00104 138 4XX 0.00093 0.00016 0.00040 -0.00039 -0.00007 139 4YY -0.00145 0.00193 -0.00049 -0.00207 0.00004 140 4ZZ 0.00100 -0.00223 0.00067 0.00243 0.00010 141 4XY -0.00051 -0.00249 0.00041 0.00297 0.00009 142 4XZ -0.00285 0.00382 -0.00058 -0.00407 0.00007 143 4YZ -0.00250 0.00177 0.00122 -0.00293 -0.00005 144 14 H 1S -0.00997 0.01046 -0.00294 -0.01267 -0.00019 145 2S -0.00350 0.00733 0.00177 -0.01143 -0.00092 146 15 H 1S 0.01794 -0.02351 0.00640 0.02236 -0.00009 147 2S 0.03230 -0.04529 0.01116 0.04695 -0.00086 148 16 C 1S 0.01382 -0.00214 0.00408 0.00084 -0.00105 149 2S 0.00282 0.00358 -0.01196 0.00778 0.00174 150 2PX 0.01788 -0.05485 -0.00248 0.07719 0.00071 151 2PY -0.01923 0.00742 0.01152 -0.01178 -0.00089 152 2PZ 0.00297 0.07223 -0.01413 -0.05999 -0.00358 153 3S -0.00438 0.00433 -0.01641 0.00595 0.00293 154 3PX 0.00233 -0.03928 0.00219 0.05621 0.00136 155 3PY 0.00874 -0.00559 0.01047 0.00928 -0.00047 156 3PZ 0.01418 0.04658 -0.00818 -0.03786 -0.00205 157 4XX 0.00430 -0.00214 0.00189 0.00262 -0.00025 158 4YY -0.00466 0.00315 -0.00057 -0.00280 0.00007 159 4ZZ 0.00026 -0.00258 -0.00013 0.00123 0.00008 160 4XY -0.00070 0.00052 0.00067 -0.00123 0.00005 161 4XZ -0.00475 0.00385 -0.00166 -0.00339 0.00027 162 4YZ -0.00120 -0.00098 -0.00003 0.00022 0.00006 163 17 H 1S -0.01878 0.01529 -0.00150 -0.01248 -0.00008 164 2S -0.04505 0.02283 -0.00305 -0.03405 -0.00060 165 18 C 1S 0.00164 -0.00867 -0.00116 -0.00058 -0.00091 166 2S -0.01160 0.00979 -0.00306 -0.00749 0.00150 167 2PX -0.04473 0.00131 -0.01359 -0.01574 0.00554 168 2PY 0.00485 0.00309 0.00279 0.00400 0.00034 169 2PZ 0.04558 -0.00316 0.01752 -0.00988 -0.00389 170 3S 0.01242 -0.01149 0.00140 0.01863 0.00029 171 3PX -0.02823 -0.00081 -0.00871 -0.00229 0.00316 172 3PY 0.00093 0.00869 0.00253 -0.00490 0.00006 173 3PZ 0.03700 -0.00930 0.01568 0.00776 -0.00326 174 4XX 0.00094 -0.00319 0.00001 0.00360 0.00012 175 4YY -0.00131 0.00141 0.00013 -0.00068 -0.00002 176 4ZZ 0.00041 0.00265 -0.00023 -0.00232 -0.00012 177 4XY 0.00141 -0.00299 0.00091 0.00178 -0.00009 178 4XZ -0.00068 0.00231 -0.00052 -0.00091 0.00009 179 4YZ -0.00173 0.00243 -0.00075 -0.00340 0.00009 180 19 H 1S -0.00167 0.00698 -0.00231 0.00926 0.00012 181 2S 0.00011 0.00246 -0.00133 0.01124 -0.00015 182 20 C 1S 0.00498 -0.00828 -0.00116 0.00706 -0.00030 183 2S -0.02605 0.02023 0.00858 -0.02279 0.00071 184 2PX -0.02358 0.01785 0.00607 -0.03728 -0.00033 185 2PY -0.03919 0.01729 0.01190 -0.01643 0.00050 186 2PZ -0.01841 -0.02272 -0.00137 0.00766 0.00042 187 3S -0.03012 0.02537 0.00051 -0.03115 0.00082 188 3PX -0.01034 0.02735 0.00683 -0.04063 -0.00024 189 3PY -0.01258 0.00766 -0.00961 -0.00803 0.00046 190 3PZ -0.01340 -0.01666 0.00029 0.00951 0.00030 191 4XX 0.00341 -0.00381 0.00158 0.00426 -0.00024 192 4YY -0.00018 0.00131 -0.00144 -0.00149 0.00010 193 4ZZ -0.00081 0.00021 0.00016 -0.00033 0.00007 194 4XY -0.00040 -0.00031 -0.00032 0.00002 -0.00003 195 4XZ -0.00209 0.00373 -0.00107 -0.00348 0.00016 196 4YZ -0.00129 0.00051 0.00082 -0.00073 0.00000 197 21 H 1S 0.00777 -0.00045 -0.00771 -0.00426 0.00020 198 2S 0.01580 -0.00067 -0.02241 0.00057 0.00048 199 22 C 1S 0.00336 0.00044 0.00045 0.00299 -0.00022 200 2S -0.00405 0.00587 0.00025 -0.00258 0.00033 201 2PX -0.03427 0.05451 -0.01171 -0.04043 0.00326 202 2PY -0.01498 0.00407 -0.00192 -0.00937 0.00019 203 2PZ 0.04232 -0.04381 0.01988 0.05284 -0.00309 204 3S -0.00271 0.01079 0.01093 -0.01192 -0.00025 205 3PX -0.02514 0.04503 -0.00702 -0.03912 0.00215 206 3PY -0.00926 0.00868 0.00146 -0.00946 0.00016 207 3PZ 0.03001 -0.03637 0.01623 0.03656 -0.00208 208 4XX -0.00038 0.00066 0.00048 -0.00080 -0.00001 209 4YY 0.00034 0.00006 -0.00066 -0.00041 0.00005 210 4ZZ -0.00003 -0.00059 0.00000 0.00038 -0.00001 211 4XY -0.00255 -0.00019 -0.00071 -0.00079 0.00022 212 4XZ -0.00121 0.00130 0.00017 -0.00105 0.00007 213 4YZ 0.00131 0.00026 0.00086 -0.00102 -0.00015 214 23 H 1S -0.00254 -0.00147 -0.00117 -0.00573 0.00014 215 2S -0.00510 0.00315 0.00042 -0.01038 0.00032 41 42 43 44 45 41 4YY 0.00091 42 4ZZ -0.00016 0.00083 43 4XY -0.00001 -0.00024 0.00099 44 4XZ -0.00031 0.00012 0.00009 0.00067 45 4YZ 0.00011 -0.00025 0.00037 -0.00030 0.00118 46 4 C 1S 0.00058 0.00007 -0.00438 -0.00306 -0.00280 47 2S -0.00251 -0.00132 0.00858 0.00632 0.00540 48 2PX 0.00197 0.00194 -0.00709 -0.00403 -0.00729 49 2PY 0.00972 0.00178 -0.00031 -0.00652 -0.00063 50 2PZ 0.00100 0.00721 -0.00649 0.00090 -0.00046 51 3S -0.00259 -0.00098 0.00652 0.00387 0.00635 52 3PX -0.00046 -0.00088 -0.00144 -0.00096 -0.00260 53 3PY -0.00088 0.00194 -0.00162 -0.00053 -0.00237 54 3PZ 0.00032 0.00247 -0.00174 0.00120 0.00104 55 4XX -0.00053 0.00013 -0.00011 0.00011 -0.00040 56 4YY 0.00072 -0.00019 -0.00008 -0.00038 0.00014 57 4ZZ -0.00025 0.00021 -0.00050 0.00010 -0.00038 58 4XY -0.00030 -0.00047 0.00044 -0.00003 0.00012 59 4XZ -0.00026 0.00011 -0.00006 0.00047 -0.00016 60 4YZ -0.00018 -0.00015 -0.00016 0.00031 0.00034 61 5 C 1S 0.00030 -0.00074 0.00059 -0.00048 0.00058 62 2S -0.00038 0.00162 -0.00117 0.00101 -0.00132 63 2PX 0.00232 -0.00429 0.00248 -0.00402 0.00076 64 2PY -0.00090 0.00134 -0.00087 0.00155 -0.00055 65 2PZ 0.00169 0.00001 0.00056 -0.00116 0.00232 66 3S 0.00001 0.00341 -0.00298 0.00059 -0.00391 67 3PX 0.00149 -0.00257 0.00210 -0.00183 0.00124 68 3PY 0.00030 0.00112 -0.00109 0.00023 -0.00103 69 3PZ 0.00104 0.00008 0.00052 -0.00025 0.00181 70 4XX -0.00010 0.00001 0.00018 0.00017 0.00018 71 4YY 0.00016 0.00005 -0.00002 -0.00012 -0.00004 72 4ZZ -0.00002 -0.00016 0.00010 -0.00001 0.00003 73 4XY 0.00004 -0.00016 0.00010 -0.00014 0.00004 74 4XZ -0.00014 -0.00010 0.00012 0.00015 0.00010 75 4YZ 0.00006 -0.00011 0.00004 -0.00009 0.00012 76 6 C 1S 0.00001 -0.00020 -0.00050 0.00016 -0.00027 77 2S 0.00000 0.00010 0.00124 -0.00029 0.00073 78 2PX 0.00062 -0.00098 -0.00124 -0.00104 -0.00102 79 2PY 0.00106 -0.00006 -0.00141 -0.00100 -0.00131 80 2PZ 0.00025 0.00122 -0.00130 0.00065 -0.00089 81 3S -0.00011 0.00036 0.00339 -0.00020 0.00220 82 3PX 0.00026 -0.00054 -0.00104 -0.00043 -0.00104 83 3PY 0.00039 -0.00004 -0.00145 -0.00045 -0.00089 84 3PZ -0.00001 0.00052 -0.00092 0.00032 -0.00068 85 4XX 0.00002 0.00004 -0.00004 0.00005 -0.00015 86 4YY -0.00003 0.00003 0.00005 0.00001 0.00001 87 4ZZ 0.00001 -0.00002 -0.00012 -0.00003 0.00006 88 4XY 0.00004 -0.00014 0.00018 -0.00012 0.00007 89 4XZ 0.00000 -0.00001 -0.00013 0.00000 -0.00001 90 4YZ 0.00003 0.00003 0.00008 -0.00003 0.00012 91 7 H 1S 0.00198 0.00068 0.00470 -0.00025 0.00775 92 2S -0.00081 0.00098 0.00490 0.00013 0.00713 93 8 H 1S -0.00388 0.00627 -0.00624 0.00724 -0.01140 94 2S -0.00311 0.00631 -0.00621 0.00437 -0.00923 95 9 H 1S 0.00075 -0.00123 0.00115 -0.00098 0.00096 96 2S -0.00060 -0.00192 0.00186 -0.00042 0.00187 97 10 H 1S -0.00008 0.00031 -0.00079 0.00024 -0.00051 98 2S -0.00008 0.00073 -0.00237 0.00041 -0.00136 99 11 O 1S -0.00116 -0.00001 -0.00036 0.00003 -0.00031 100 2S 0.00262 0.00052 0.00070 -0.00048 0.00048 101 2PX -0.00707 -0.00172 0.00023 -0.00141 -0.00350 102 2PY -0.00776 0.00118 -0.00543 0.00378 -0.00246 103 2PZ -0.00183 0.00402 -0.00427 0.00402 0.00353 104 3S 0.00214 -0.00076 -0.00102 -0.00012 0.00049 105 3PX -0.00500 -0.00112 0.00088 -0.00072 -0.00191 106 3PY -0.00436 0.00114 -0.00280 0.00224 -0.00140 107 3PZ -0.00150 0.00218 -0.00270 0.00279 0.00246 108 4XX -0.00012 0.00008 -0.00007 0.00001 -0.00006 109 4YY 0.00033 -0.00005 0.00050 -0.00012 0.00017 110 4ZZ -0.00013 0.00011 -0.00016 0.00003 -0.00009 111 4XY 0.00027 0.00004 0.00020 0.00016 0.00037 112 4XZ -0.00006 -0.00001 0.00001 0.00001 -0.00008 113 4YZ 0.00001 -0.00037 0.00033 -0.00019 -0.00016 114 12 O 1S 0.00018 0.00016 0.00000 0.00008 0.00000 115 2S -0.00022 -0.00012 0.00026 -0.00023 -0.00002 116 2PX -0.00025 0.00210 -0.00139 0.00070 -0.00332 117 2PY -0.00030 0.00015 0.00162 -0.00032 0.00047 118 2PZ -0.00011 0.00030 -0.00301 -0.00124 0.00143 119 3S 0.00028 -0.00169 -0.00074 -0.00032 -0.00024 120 3PX -0.00014 0.00182 -0.00115 0.00064 -0.00295 121 3PY 0.00001 -0.00033 0.00073 -0.00019 0.00017 122 3PZ -0.00002 0.00023 -0.00275 -0.00103 0.00121 123 4XX 0.00000 0.00005 0.00006 0.00002 -0.00002 124 4YY -0.00004 0.00011 0.00006 -0.00001 0.00001 125 4ZZ 0.00000 0.00005 0.00001 -0.00001 0.00005 126 4XY -0.00003 0.00004 0.00005 0.00001 0.00001 127 4XZ -0.00001 0.00003 0.00001 0.00001 0.00002 128 4YZ -0.00003 -0.00001 0.00003 -0.00003 0.00007 129 13 C 1S 0.00018 -0.00069 0.00023 0.00040 -0.00004 130 2S -0.00077 0.00105 -0.00042 -0.00095 0.00037 131 2PX -0.00050 0.00155 -0.00072 -0.00112 -0.00023 132 2PY -0.00062 0.00108 0.00005 -0.00091 -0.00082 133 2PZ 0.00122 -0.00249 0.00037 0.00242 -0.00034 134 3S -0.00118 0.00153 -0.00007 -0.00021 -0.00004 135 3PX -0.00003 0.00007 -0.00020 -0.00139 -0.00020 136 3PY -0.00022 0.00085 -0.00042 -0.00012 -0.00117 137 3PZ 0.00046 -0.00175 -0.00072 0.00041 0.00074 138 4XX 0.00004 -0.00001 -0.00003 0.00013 -0.00001 139 4YY -0.00001 0.00007 -0.00012 -0.00007 0.00011 140 4ZZ -0.00003 -0.00009 0.00012 0.00000 -0.00008 141 4XY -0.00004 0.00006 -0.00019 -0.00014 0.00027 142 4XZ -0.00006 0.00016 -0.00015 -0.00008 0.00009 143 4YZ 0.00009 -0.00007 0.00016 0.00020 -0.00017 144 14 H 1S -0.00026 0.00093 -0.00063 -0.00017 0.00000 145 2S -0.00009 0.00136 -0.00053 0.00085 -0.00012 146 15 H 1S 0.00047 -0.00158 0.00088 0.00122 -0.00040 147 2S 0.00056 -0.00141 0.00200 0.00104 -0.00148 148 16 C 1S -0.00018 -0.00061 0.00072 0.00107 -0.00083 149 2S -0.00109 0.00031 -0.00165 -0.00311 0.00180 150 2PX -0.00191 0.00310 -0.00283 -0.00443 0.00284 151 2PY 0.00182 -0.00148 -0.00076 0.00126 0.00050 152 2PZ 0.00143 0.00071 0.00181 0.00248 -0.00250 153 3S -0.00112 -0.00104 -0.00142 -0.00442 0.00285 154 3PX -0.00130 0.00190 -0.00243 -0.00321 0.00372 155 3PY 0.00007 0.00048 -0.00020 0.00073 -0.00009 156 3PZ 0.00093 -0.00023 0.00165 0.00197 -0.00144 157 4XX 0.00004 0.00002 0.00033 0.00031 -0.00019 158 4YY 0.00007 0.00002 -0.00009 -0.00011 0.00011 159 4ZZ -0.00005 0.00004 -0.00013 -0.00001 -0.00006 160 4XY 0.00002 -0.00005 -0.00001 0.00011 0.00003 161 4XZ 0.00000 -0.00009 -0.00015 -0.00016 0.00021 162 4YZ 0.00006 -0.00012 -0.00003 -0.00005 0.00004 163 17 H 1S 0.00083 -0.00048 -0.00119 -0.00063 0.00105 164 2S 0.00160 -0.00074 -0.00106 0.00046 0.00037 165 18 C 1S -0.00016 0.00017 -0.00022 -0.00032 -0.00031 166 2S 0.00012 -0.00107 0.00042 0.00035 0.00050 167 2PX -0.00147 -0.00185 -0.00297 -0.00325 0.00325 168 2PY -0.00009 -0.00068 0.00030 -0.00003 -0.00017 169 2PZ 0.00121 -0.00023 0.00375 0.00363 -0.00374 170 3S -0.00011 0.00062 -0.00085 0.00029 0.00081 171 3PX -0.00099 -0.00019 -0.00313 -0.00226 0.00262 172 3PY 0.00021 -0.00084 0.00100 0.00057 -0.00002 173 3PZ 0.00075 0.00071 0.00255 0.00257 -0.00245 174 4XX -0.00011 0.00006 -0.00008 -0.00023 0.00011 175 4YY 0.00007 -0.00001 -0.00001 0.00004 0.00006 176 4ZZ 0.00005 0.00000 0.00009 0.00012 -0.00007 177 4XY 0.00001 0.00002 -0.00004 -0.00001 0.00002 178 4XZ -0.00003 -0.00002 0.00001 -0.00004 0.00008 179 4YZ 0.00002 -0.00016 0.00006 0.00002 -0.00002 180 19 H 1S 0.00001 0.00031 -0.00007 -0.00013 0.00036 181 2S -0.00020 0.00099 -0.00065 -0.00040 0.00025 182 20 C 1S 0.00008 -0.00016 -0.00035 -0.00011 0.00041 183 2S -0.00004 0.00036 0.00036 0.00032 -0.00049 184 2PX 0.00009 -0.00065 0.00478 0.00159 -0.00437 185 2PY 0.00007 0.00033 0.00108 0.00030 -0.00093 186 2PZ -0.00024 0.00098 -0.00403 -0.00206 0.00447 187 3S 0.00020 0.00037 -0.00045 -0.00022 -0.00088 188 3PX -0.00010 -0.00047 0.00315 0.00233 -0.00400 189 3PY 0.00049 -0.00053 -0.00040 -0.00099 0.00043 190 3PZ 0.00001 0.00063 -0.00310 -0.00139 0.00262 191 4XX 0.00005 0.00011 0.00004 0.00009 -0.00019 192 4YY -0.00011 0.00006 -0.00012 -0.00013 0.00012 193 4ZZ 0.00001 -0.00013 0.00016 0.00008 0.00001 194 4XY 0.00000 -0.00001 0.00004 -0.00007 -0.00007 195 4XZ -0.00006 -0.00002 -0.00021 -0.00005 0.00014 196 4YZ -0.00002 0.00005 -0.00001 0.00004 0.00002 197 21 H 1S -0.00017 0.00003 -0.00084 -0.00049 0.00086 198 2S -0.00002 -0.00057 -0.00134 -0.00148 0.00220 199 22 C 1S -0.00016 -0.00023 0.00007 -0.00017 -0.00003 200 2S 0.00019 0.00020 -0.00075 0.00020 0.00020 201 2PX -0.00046 -0.00164 -0.00012 -0.00011 0.00041 202 2PY 0.00032 -0.00009 0.00047 0.00043 0.00021 203 2PZ 0.00073 0.00199 -0.00089 0.00065 -0.00002 204 3S 0.00027 -0.00043 0.00098 0.00183 -0.00097 205 3PX -0.00043 -0.00152 0.00071 0.00059 0.00009 206 3PY 0.00010 -0.00042 0.00106 0.00056 0.00011 207 3PZ 0.00027 0.00128 0.00008 0.00065 -0.00076 208 4XX -0.00001 -0.00002 0.00021 0.00006 -0.00023 209 4YY -0.00002 -0.00004 -0.00005 -0.00002 0.00004 210 4ZZ 0.00000 0.00005 -0.00017 -0.00006 0.00015 211 4XY -0.00006 -0.00005 -0.00014 -0.00017 0.00015 212 4XZ -0.00003 0.00003 -0.00010 -0.00003 0.00004 213 4YZ 0.00003 0.00000 0.00024 0.00017 -0.00022 214 23 H 1S -0.00018 -0.00009 0.00003 -0.00021 -0.00022 215 2S -0.00030 -0.00030 0.00070 0.00005 -0.00025 46 47 48 49 50 46 4 C 1S 2.05381 47 2S -0.07109 0.35855 48 2PX 0.00061 -0.00240 0.37724 49 2PY 0.00350 -0.00756 0.01134 0.42605 50 2PZ 0.00102 -0.00365 0.06931 -0.00952 0.32858 51 3S -0.14982 0.25478 -0.00260 -0.04863 0.00928 52 3PX 0.00726 -0.00852 0.08622 -0.01370 -0.04144 53 3PY 0.06048 -0.08069 -0.01007 -0.00596 -0.00087 54 3PZ -0.00431 0.00556 -0.04163 0.01083 0.12311 55 4XX -0.01269 -0.01195 -0.00171 -0.01635 -0.00015 56 4YY -0.01530 -0.00364 0.00015 0.01793 0.00049 57 4ZZ -0.01103 -0.01541 0.00107 -0.01244 0.00106 58 4XY -0.00044 0.00159 -0.00643 0.00246 -0.01401 59 4XZ -0.00244 0.00539 -0.00059 -0.00722 0.00248 60 4YZ 0.00044 -0.00128 -0.01374 -0.00040 0.00341 61 5 C 1S 0.01366 -0.02700 -0.04817 0.03450 -0.03791 62 2S -0.02877 0.04998 0.09787 -0.06311 0.07829 63 2PX 0.04921 -0.10325 -0.11262 0.11026 -0.15541 64 2PY -0.03670 0.08129 0.11147 -0.07557 0.09261 65 2PZ 0.03828 -0.07861 -0.15174 0.09184 -0.03239 66 3S 0.02033 -0.00675 0.12987 -0.11507 0.08806 67 3PX -0.00493 -0.00877 -0.04522 0.06921 -0.07050 68 3PY -0.01843 0.02641 0.06746 0.02006 0.05631 69 3PZ -0.00182 -0.00813 -0.06914 0.05469 -0.00550 70 4XX -0.00233 0.00389 -0.00529 -0.00378 0.00294 71 4YY 0.00018 -0.00194 -0.00090 0.00945 -0.00071 72 4ZZ -0.00119 0.00138 0.00089 -0.00046 -0.00620 73 4XY 0.00425 -0.00820 -0.00617 0.00135 -0.00744 74 4XZ -0.00326 0.00649 0.00256 -0.00683 0.00007 75 4YZ 0.00335 -0.00643 -0.00737 0.00084 -0.00206 76 6 C 1S -0.00347 0.00930 0.00841 -0.01017 0.00641 77 2S 0.00792 -0.01915 -0.02042 0.02553 -0.01564 78 2PX -0.00473 0.00996 0.02132 -0.01214 -0.00272 79 2PY 0.01413 -0.03815 -0.02484 0.03902 -0.02462 80 2PZ -0.00308 0.00928 -0.00256 -0.00519 0.01887 81 3S -0.01350 0.00059 -0.01132 0.07902 0.00365 82 3PX 0.00469 -0.00189 0.00846 -0.00757 -0.00009 83 3PY 0.00010 -0.01153 -0.00453 0.04059 -0.00082 84 3PZ 0.00253 0.00123 0.00296 -0.00269 -0.00016 85 4XX -0.00031 0.00102 0.00042 -0.00015 0.00105 86 4YY -0.00041 0.00092 0.00184 -0.00210 0.00158 87 4ZZ -0.00024 0.00078 0.00065 0.00005 0.00000 88 4XY 0.00179 -0.00367 -0.00464 0.00434 -0.00604 89 4XZ -0.00004 0.00022 0.00052 -0.00063 0.00038 90 4YZ 0.00137 -0.00282 -0.00598 0.00382 -0.00123 91 7 H 1S -0.00725 0.01682 -0.02828 -0.01601 -0.00893 92 2S -0.01020 0.02150 -0.04407 -0.02423 -0.01716 93 8 H 1S 0.01078 -0.02379 0.03953 0.01277 0.01909 94 2S 0.01881 -0.03590 0.07197 -0.00802 0.04013 95 9 H 1S 0.01124 -0.02469 -0.03846 0.01483 -0.02903 96 2S 0.02036 -0.03633 -0.07440 -0.00998 -0.05440 97 10 H 1S -0.00877 0.01999 0.02590 -0.02210 0.02038 98 2S -0.01160 0.02373 0.04198 -0.03319 0.03423 99 11 O 1S 0.01187 -0.01328 -0.00380 -0.04814 0.00348 100 2S -0.02038 0.02305 0.00909 0.11031 -0.01008 101 2PX 0.00968 -0.01826 0.14979 -0.05622 -0.10936 102 2PY 0.10128 -0.21849 -0.05418 -0.38651 0.05524 103 2PZ -0.00766 0.01503 -0.11120 0.05323 0.23609 104 3S -0.01282 -0.03473 -0.00166 0.02670 0.00704 105 3PX 0.00493 -0.00837 0.07892 -0.03098 -0.07880 106 3PY 0.05718 -0.11196 -0.02860 -0.20308 0.03005 107 3PZ -0.00424 0.00749 -0.07936 0.03093 0.13892 108 4XX 0.00412 -0.00509 -0.00275 -0.00498 0.00026 109 4YY -0.00903 0.01950 0.00502 0.02180 -0.00513 110 4ZZ 0.00413 -0.00502 -0.00068 -0.00457 0.00212 111 4XY -0.00130 0.00250 -0.01604 0.00452 0.00318 112 4XZ 0.00010 -0.00028 0.00147 -0.00136 -0.00197 113 4YZ 0.00107 -0.00185 0.00315 -0.00399 -0.01893 114 12 O 1S -0.00036 0.00095 -0.00021 0.00037 0.00027 115 2S -0.00070 0.00008 0.00094 0.00242 -0.00054 116 2PX 0.00027 -0.00025 -0.00205 0.00215 0.01485 117 2PY -0.00207 0.00770 0.00056 -0.00832 0.00202 118 2PZ -0.00096 0.00090 0.00949 -0.00437 -0.01354 119 3S 0.01007 -0.01475 -0.00051 -0.01310 -0.00348 120 3PX -0.00026 0.00055 0.00216 0.00211 0.01332 121 3PY 0.00089 0.00135 0.00026 -0.00895 0.00173 122 3PZ -0.00059 0.00012 0.00880 -0.00315 -0.00844 123 4XX -0.00071 0.00073 0.00024 0.00113 -0.00005 124 4YY -0.00048 0.00073 -0.00005 0.00028 0.00036 125 4ZZ -0.00064 0.00056 0.00012 0.00126 -0.00019 126 4XY 0.00000 -0.00007 -0.00076 0.00039 0.00043 127 4XZ -0.00013 0.00025 -0.00009 -0.00014 0.00026 128 4YZ -0.00006 0.00018 0.00018 -0.00033 -0.00119 129 13 C 1S -0.00067 0.00190 -0.00290 -0.00115 0.00352 130 2S 0.00120 -0.00328 0.00736 0.00249 -0.00935 131 2PX 0.00310 -0.01031 0.00847 0.00757 -0.01036 132 2PY 0.00243 -0.00517 0.00850 0.00590 0.00233 133 2PZ -0.00085 0.00175 -0.00937 0.00000 0.00451 134 3S 0.00203 -0.00260 0.00399 -0.00725 -0.00962 135 3PX 0.00195 -0.00688 0.01476 0.00764 -0.01109 136 3PY 0.00279 -0.00539 0.01123 -0.00088 0.00688 137 3PZ -0.00282 0.00234 0.00311 -0.00145 -0.00593 138 4XX -0.00009 0.00012 -0.00047 -0.00004 0.00001 139 4YY -0.00002 -0.00011 0.00074 -0.00017 -0.00029 140 4ZZ -0.00012 0.00040 -0.00064 -0.00030 0.00018 141 4XY -0.00010 -0.00018 -0.00032 0.00014 0.00138 142 4XZ 0.00035 -0.00056 0.00092 0.00039 -0.00129 143 4YZ -0.00032 0.00067 -0.00041 -0.00043 -0.00113 144 14 H 1S 0.00141 -0.00555 0.00414 0.00423 -0.00531 145 2S 0.00305 -0.00548 -0.00643 0.00387 0.00516 146 15 H 1S -0.00137 0.00419 -0.00748 -0.00264 0.00530 147 2S -0.00018 0.00267 -0.00926 0.00019 0.01089 148 16 C 1S -0.00136 0.00291 -0.00504 -0.00171 0.00135 149 2S 0.00342 -0.00666 0.01265 0.00175 -0.00215 150 2PX 0.00460 -0.01563 0.00601 0.01170 0.02294 151 2PY 0.00026 -0.00254 0.00777 -0.00197 -0.00875 152 2PZ -0.00036 0.00200 0.01041 -0.00275 -0.01906 153 3S -0.00371 -0.00012 0.02679 0.01248 -0.03183 154 3PX 0.00522 -0.00885 -0.01253 0.01094 0.02534 155 3PY 0.00388 -0.00114 0.00130 -0.00159 -0.00027 156 3PZ -0.00102 0.00611 -0.00398 0.00072 -0.01374 157 4XX -0.00088 0.00152 -0.00360 -0.00099 0.00137 158 4YY 0.00007 -0.00044 0.00203 -0.00009 -0.00126 159 4ZZ 0.00015 -0.00077 0.00124 0.00036 0.00121 160 4XY -0.00026 0.00060 -0.00059 -0.00055 -0.00007 161 4XZ -0.00012 0.00001 0.00175 -0.00019 -0.00173 162 4YZ 0.00007 -0.00033 0.00066 0.00006 -0.00002 163 17 H 1S 0.00128 -0.00488 0.01381 0.00090 -0.00775 164 2S 0.00096 -0.00688 0.00426 -0.00508 0.00806 165 18 C 1S 0.00036 -0.00219 0.00195 0.00124 0.00113 166 2S -0.00277 0.00558 -0.00563 -0.00377 -0.00609 167 2PX -0.00023 0.00009 0.00831 -0.00125 -0.00477 168 2PY -0.00030 0.00341 -0.00271 -0.00122 -0.00076 169 2PZ -0.00175 0.00789 -0.01455 -0.00407 -0.00121 170 3S 0.00719 -0.00454 -0.01581 0.00637 0.02228 171 3PX 0.00426 -0.00545 0.00628 0.00302 0.00735 172 3PY -0.00289 0.00595 -0.00914 -0.00436 -0.00508 173 3PZ 0.00133 0.00291 -0.01848 -0.00061 0.00973 174 4XX 0.00022 -0.00049 0.00018 0.00055 0.00092 175 4YY -0.00025 0.00014 -0.00016 -0.00007 -0.00060 176 4ZZ -0.00030 0.00056 -0.00039 -0.00027 -0.00065 177 4XY 0.00015 -0.00032 0.00004 0.00028 0.00088 178 4XZ 0.00002 0.00041 -0.00068 -0.00034 -0.00060 179 4YZ -0.00011 0.00036 0.00001 -0.00046 -0.00139 180 19 H 1S 0.00000 0.00008 -0.00132 0.00042 0.00062 181 2S 0.00176 -0.00263 0.00177 0.00296 0.00597 182 20 C 1S 0.00056 -0.00120 -0.00080 0.00124 0.00310 183 2S -0.00121 0.00285 -0.00142 -0.00433 -0.00735 184 2PX -0.00340 0.01021 -0.00147 -0.01044 -0.02074 185 2PY -0.00124 0.00432 0.00079 -0.00491 -0.00873 186 2PZ 0.00207 -0.00746 0.00416 0.00707 0.01612 187 3S -0.00022 -0.00032 0.01434 0.00282 -0.00300 188 3PX -0.00341 0.00941 -0.00069 -0.01262 -0.01882 189 3PY 0.00030 -0.00189 0.01153 0.00820 -0.00303 190 3PZ 0.00217 -0.00671 0.00638 0.00385 0.01383 191 4XX 0.00040 -0.00055 -0.00023 0.00048 0.00140 192 4YY 0.00013 -0.00020 0.00020 -0.00012 -0.00015 193 4ZZ -0.00010 0.00055 -0.00088 -0.00081 -0.00069 194 4XY 0.00015 -0.00031 0.00052 0.00018 -0.00016 195 4XZ -0.00006 -0.00012 0.00022 0.00004 -0.00114 196 4YZ -0.00015 0.00034 -0.00016 -0.00031 -0.00025 197 21 H 1S 0.00039 -0.00211 0.00090 0.00202 0.00249 198 2S 0.00145 -0.00499 0.00407 0.00690 0.00103 199 22 C 1S 0.00004 0.00053 -0.00015 0.00020 0.00065 200 2S 0.00026 -0.00175 0.00040 0.00138 -0.00072 201 2PX -0.00269 0.00614 -0.00113 -0.00794 -0.02109 202 2PY -0.00121 0.00087 -0.00084 -0.00209 -0.00366 203 2PZ 0.00343 -0.00788 -0.00177 0.00975 0.02453 204 3S -0.00402 0.00576 -0.00490 -0.01296 -0.01206 205 3PX -0.00412 0.00882 -0.00493 -0.01369 -0.02211 206 3PY -0.00245 0.00464 -0.00493 -0.00705 -0.00885 207 3PZ 0.00121 -0.00341 0.00106 0.00290 0.01179 208 4XX -0.00008 0.00039 -0.00011 -0.00036 -0.00072 209 4YY -0.00002 0.00002 -0.00017 0.00005 -0.00014 210 4ZZ 0.00005 -0.00022 0.00005 0.00041 0.00072 211 4XY 0.00002 -0.00004 0.00048 0.00003 -0.00004 212 4XZ -0.00004 0.00008 0.00006 -0.00023 -0.00026 213 4YZ -0.00017 0.00061 -0.00076 -0.00046 -0.00046 214 23 H 1S -0.00013 0.00076 0.00097 -0.00055 -0.00111 215 2S -0.00149 0.00427 -0.00227 -0.00491 -0.00568 51 52 53 54 55 51 3S 0.22567 52 3PX -0.00905 0.04067 53 3PY -0.05926 0.00234 0.03597 54 3PZ 0.00694 -0.02830 -0.00079 0.06508 55 4XX -0.00596 0.00138 0.00512 -0.00032 0.00216 56 4YY -0.00696 -0.00132 -0.00312 0.00094 -0.00121 57 4ZZ -0.00805 0.00080 0.00474 -0.00101 0.00096 58 4XY -0.00135 0.00499 0.00054 -0.00220 0.00031 59 4XZ 0.00384 -0.00045 -0.00010 0.00093 0.00018 60 4YZ -0.00023 -0.00195 0.00034 0.00669 0.00020 61 5 C 1S 0.00313 0.00377 0.00176 0.00194 -0.00219 62 2S 0.01924 0.00032 -0.01529 0.00318 0.00273 63 2PX -0.09753 0.00641 0.04173 -0.02863 0.00886 64 2PY 0.06809 0.01745 0.02334 0.01188 0.00458 65 2PZ -0.07758 -0.02279 0.03680 0.01310 -0.00338 66 3S -0.01843 -0.00181 0.01047 -0.01338 0.00509 67 3PX -0.01280 0.00270 0.00474 -0.00970 0.00291 68 3PY 0.01543 0.00600 0.00181 0.01033 -0.00006 69 3PZ -0.01307 -0.01217 0.00735 0.00957 -0.00460 70 4XX 0.00314 -0.00151 0.00064 0.00208 0.00014 71 4YY -0.00254 -0.00033 -0.00059 0.00049 -0.00032 72 4ZZ 0.00151 0.00160 0.00032 -0.00256 -0.00003 73 4XY -0.00848 -0.00044 0.00317 -0.00283 0.00027 74 4XZ 0.00436 0.00077 -0.00068 -0.00074 0.00022 75 4YZ -0.00592 -0.00210 0.00219 0.00040 0.00058 76 6 C 1S 0.00123 0.00315 0.00832 0.00020 0.00049 77 2S -0.01520 -0.00891 -0.01165 -0.00323 -0.00100 78 2PX 0.04435 0.02188 -0.00829 0.01384 0.00461 79 2PY -0.05202 -0.01060 -0.02478 -0.00579 -0.00250 80 2PZ 0.02570 0.01402 -0.00009 0.00973 -0.00626 81 3S 0.00233 -0.01710 -0.01666 0.00258 -0.00271 82 3PX 0.00939 0.00979 -0.00138 0.00877 0.00319 83 3PY -0.01716 0.00159 -0.00919 0.00647 -0.00124 84 3PZ 0.00367 0.01087 0.00195 -0.00165 -0.00422 85 4XX 0.00102 0.00054 0.00101 0.00054 0.00004 86 4YY 0.00034 0.00006 -0.00053 0.00015 0.00008 87 4ZZ 0.00121 0.00041 0.00054 0.00001 0.00001 88 4XY -0.00524 -0.00055 0.00219 -0.00154 0.00038 89 4XZ 0.00079 0.00048 0.00002 0.00032 0.00003 90 4YZ -0.00403 -0.00136 0.00178 0.00011 -0.00014 91 7 H 1S 0.03884 -0.01629 -0.00020 -0.00424 0.00110 92 2S 0.03596 -0.01922 0.00009 -0.00688 0.00110 93 8 H 1S -0.04167 0.01059 0.02963 0.00257 0.00369 94 2S -0.03913 0.01111 0.02479 -0.00027 0.00222 95 9 H 1S -0.04010 -0.00238 0.03174 -0.00723 0.00562 96 2S -0.04371 -0.00219 0.03070 -0.00845 0.00557 97 10 H 1S 0.04606 0.01497 -0.00466 0.01106 0.00002 98 2S 0.04563 0.01735 -0.00638 0.01354 -0.00011 99 11 O 1S 0.03130 -0.00045 0.00298 0.00021 0.00574 100 2S -0.08068 -0.00113 -0.03149 -0.00026 -0.01260 101 2PX -0.03214 0.11644 0.01408 -0.04578 0.00988 102 2PY -0.15311 -0.00404 0.05493 0.01284 0.01970 103 2PZ 0.01511 -0.04634 -0.00676 0.15488 -0.00105 104 3S -0.13691 -0.00394 -0.03497 0.00488 -0.01077 105 3PX -0.01989 0.07447 0.01013 -0.02806 0.00667 106 3PY -0.08118 -0.00244 0.03094 0.00711 0.01033 107 3PZ 0.00817 -0.02818 -0.00472 0.09750 -0.00054 108 4XX -0.00150 -0.00063 0.00258 0.00010 0.00059 109 4YY 0.01505 0.00108 -0.00374 -0.00181 -0.00115 110 4ZZ -0.00187 0.00003 0.00228 0.00088 0.00046 111 4XY 0.00246 -0.00720 -0.00077 0.00340 -0.00050 112 4XZ 0.00019 0.00091 0.00052 -0.00121 0.00015 113 4YZ -0.00180 0.00340 0.00063 -0.01000 0.00017 114 12 O 1S -0.00332 0.00010 0.00183 -0.00013 0.00011 115 2S 0.00611 -0.00022 0.00102 -0.00041 -0.00033 116 2PX 0.00478 0.02942 -0.00238 0.02447 -0.00038 117 2PY 0.00346 0.00052 0.01806 -0.00298 -0.00051 118 2PZ 0.00344 0.02346 -0.00100 0.01508 0.00012 119 3S -0.00861 0.00011 -0.00895 -0.00083 -0.00044 120 3PX 0.00362 0.02138 -0.00090 0.01762 -0.00029 121 3PY -0.00174 0.00048 0.00759 -0.00140 -0.00043 122 3PZ 0.00396 0.01669 -0.00254 0.01083 -0.00008 123 4XX 0.00074 -0.00012 -0.00016 -0.00005 0.00002 124 4YY 0.00038 -0.00001 0.00173 -0.00011 0.00001 125 4ZZ 0.00062 0.00014 -0.00021 0.00008 -0.00006 126 4XY 0.00010 0.00077 -0.00017 0.00089 -0.00002 127 4XZ 0.00040 -0.00001 0.00004 0.00008 0.00001 128 4YZ -0.00022 0.00086 0.00037 0.00029 0.00003 129 13 C 1S -0.00143 0.00070 -0.00158 0.00234 0.00023 130 2S 0.00174 0.00106 0.00346 -0.00481 -0.00092 131 2PX 0.00015 0.00114 0.00743 -0.00349 0.00000 132 2PY -0.02146 0.00762 0.01773 0.00259 -0.00032 133 2PZ 0.00060 -0.00063 -0.01070 0.00515 0.00127 134 3S 0.00064 -0.00028 0.00518 -0.00379 0.00031 135 3PX -0.00048 0.00507 0.00266 -0.00583 0.00042 136 3PY -0.01230 0.00484 0.00935 0.00268 -0.00013 137 3PZ 0.00647 0.00121 -0.00899 -0.00233 0.00010 138 4XX -0.00001 -0.00011 -0.00025 0.00044 -0.00003 139 4YY 0.00020 0.00017 0.00027 -0.00025 -0.00011 140 4ZZ 0.00013 0.00002 -0.00037 -0.00012 0.00017 141 4XY 0.00055 -0.00023 -0.00017 0.00061 0.00017 142 4XZ -0.00010 0.00019 0.00045 -0.00043 -0.00022 143 4YZ 0.00104 -0.00029 -0.00082 -0.00038 -0.00013 144 14 H 1S 0.00026 -0.00015 0.00282 -0.00113 -0.00072 145 2S -0.00408 -0.00323 0.00435 0.00374 -0.00169 146 15 H 1S 0.00064 -0.00070 -0.00670 0.00259 0.00113 147 2S -0.00374 -0.00039 -0.00330 0.00431 0.00259 148 16 C 1S 0.00388 -0.00155 -0.00137 0.00324 -0.00072 149 2S -0.00965 0.00923 0.00998 -0.00500 0.00069 150 2PX -0.00579 0.00139 0.02081 0.00651 0.00499 151 2PY 0.00777 0.00454 -0.00169 -0.00256 0.00018 152 2PZ -0.00870 0.00455 0.01379 -0.00212 -0.00423 153 3S 0.00326 0.01673 0.00367 -0.02074 0.00060 154 3PX -0.00163 -0.00539 0.00850 0.01175 0.00304 155 3PY -0.00059 0.00375 0.00422 0.00167 0.00101 156 3PZ -0.00179 0.00144 0.00399 0.00002 -0.00295 157 4XX 0.00045 -0.00116 -0.00033 0.00153 0.00018 158 4YY 0.00066 0.00048 0.00030 -0.00089 -0.00015 159 4ZZ -0.00046 0.00012 -0.00013 0.00001 0.00010 160 4XY 0.00067 -0.00026 -0.00047 0.00005 -0.00005 161 4XZ 0.00073 0.00058 -0.00073 -0.00108 -0.00031 162 4YZ 0.00040 0.00008 -0.00050 -0.00038 0.00005 163 17 H 1S 0.00175 0.00629 0.00521 -0.00466 -0.00024 164 2S 0.00170 -0.00546 -0.00142 0.00173 -0.00174 165 18 C 1S 0.00498 -0.00131 -0.00061 -0.00138 0.00024 166 2S 0.00632 -0.00279 -0.00702 -0.00232 -0.00090 167 2PX 0.01329 0.00193 -0.01778 -0.01256 -0.00132 168 2PY -0.00835 0.00608 -0.00294 0.00112 -0.00028 169 2PZ -0.01097 -0.00278 -0.00016 0.00713 0.00047 170 3S -0.00850 -0.00636 0.00088 0.01481 0.00038 171 3PX 0.00350 0.00125 -0.00620 -0.00165 -0.00072 172 3PY 0.00318 -0.00040 -0.00441 -0.00012 -0.00041 173 3PZ -0.01049 -0.00531 0.00505 0.01196 0.00107 174 4XX -0.00048 0.00024 0.00033 0.00002 0.00023 175 4YY 0.00062 -0.00009 0.00004 -0.00001 -0.00006 176 4ZZ -0.00021 0.00006 0.00013 0.00004 -0.00018 177 4XY -0.00024 -0.00006 -0.00003 0.00036 0.00019 178 4XZ -0.00008 0.00009 -0.00006 -0.00002 -0.00013 179 4YZ 0.00095 -0.00007 -0.00078 -0.00091 -0.00019 180 19 H 1S -0.00346 0.00168 0.00406 0.00239 -0.00018 181 2S -0.00722 0.00232 0.00711 0.00421 0.00005 182 20 C 1S -0.00158 -0.00117 0.00181 0.00067 0.00057 183 2S 0.00600 0.00093 -0.00563 -0.00123 -0.00098 184 2PX 0.01739 -0.00523 -0.00365 -0.01495 -0.00081 185 2PY 0.00717 -0.00145 0.00155 -0.00598 -0.00036 186 2PZ 0.00618 -0.00553 -0.00606 0.00566 0.00043 187 3S 0.00526 0.00541 -0.00367 -0.00125 -0.00146 188 3PX 0.00968 -0.00099 -0.00209 -0.00983 -0.00109 189 3PY 0.00125 0.00135 -0.00126 -0.00394 -0.00051 190 3PZ 0.00082 -0.00039 -0.00238 0.00521 0.00027 191 4XX -0.00164 0.00014 0.00108 0.00098 0.00029 192 4YY 0.00013 -0.00013 -0.00005 -0.00024 -0.00012 193 4ZZ 0.00103 -0.00038 -0.00044 -0.00058 -0.00001 194 4XY -0.00012 0.00011 0.00010 -0.00034 0.00002 195 4XZ 0.00036 0.00019 -0.00043 -0.00036 -0.00025 196 4YZ 0.00044 -0.00009 -0.00001 -0.00004 -0.00001 197 21 H 1S 0.00049 -0.00026 -0.00392 0.00178 -0.00047 198 2S -0.00207 -0.00198 -0.00356 -0.00076 -0.00041 199 22 C 1S -0.00349 0.00179 0.00058 0.00012 0.00003 200 2S -0.00006 -0.00035 0.00033 0.00175 -0.00025 201 2PX 0.00855 0.00460 -0.00695 -0.01033 -0.00324 202 2PY 0.01234 -0.00713 -0.00052 -0.00329 -0.00021 203 2PZ -0.02246 0.00268 0.01115 0.01953 0.00344 204 3S 0.00875 -0.00024 -0.00220 -0.00239 0.00011 205 3PX 0.01254 0.00146 -0.00761 -0.01070 -0.00267 206 3PY 0.01050 -0.00356 -0.00230 -0.00448 -0.00026 207 3PZ -0.01213 0.00195 0.00698 0.00911 0.00288 208 4XX 0.00006 0.00015 0.00008 -0.00048 -0.00001 209 4YY 0.00026 -0.00022 -0.00031 -0.00010 -0.00004 210 4ZZ -0.00028 0.00000 -0.00005 0.00038 0.00000 211 4XY 0.00078 -0.00016 -0.00069 -0.00063 -0.00006 212 4XZ 0.00006 0.00020 -0.00018 0.00004 -0.00007 213 4YZ -0.00003 -0.00029 0.00003 -0.00003 0.00000 214 23 H 1S 0.00182 -0.00066 -0.00246 -0.00221 -0.00022 215 2S 0.00505 -0.00141 -0.00405 -0.00455 -0.00039 56 57 58 59 60 56 4YY 0.00226 57 4ZZ -0.00070 0.00175 58 4XY -0.00005 -0.00041 0.00399 59 4XZ -0.00055 0.00030 -0.00030 0.00058 60 4YZ 0.00005 -0.00019 0.00133 0.00020 0.00308 61 5 C 1S 0.00072 -0.00143 0.00646 -0.00363 0.00457 62 2S -0.00218 0.00156 -0.01269 0.00648 -0.00887 63 2PX 0.00119 -0.00320 0.00921 -0.00193 0.01243 64 2PY -0.01245 0.00403 -0.00642 0.00646 -0.00399 65 2PZ 0.00156 0.00816 0.01353 0.00097 0.00155 66 3S -0.00454 0.00763 -0.02707 0.00678 -0.02058 67 3PX 0.00123 -0.00510 0.00429 -0.00131 0.00744 68 3PY -0.00171 -0.00043 0.00004 0.00153 0.00022 69 3PZ 0.00118 0.00368 0.00744 0.00073 -0.00063 70 4XX -0.00037 0.00006 0.00012 0.00018 0.00021 71 4YY 0.00057 -0.00031 0.00030 -0.00023 0.00019 72 4ZZ -0.00014 -0.00002 0.00034 -0.00007 0.00005 73 4XY -0.00007 0.00058 0.00058 0.00005 -0.00015 74 4XZ -0.00046 0.00004 -0.00015 0.00041 -0.00013 75 4YZ -0.00001 0.00000 -0.00025 0.00002 0.00063 76 6 C 1S -0.00171 0.00078 -0.00007 0.00051 0.00016 77 2S 0.00375 -0.00153 0.00020 -0.00119 -0.00034 78 2PX -0.00081 -0.00473 -0.00396 -0.00077 0.00613 79 2PY 0.00901 -0.00241 -0.00166 -0.00149 -0.00132 80 2PZ -0.00073 0.00727 0.00656 0.00142 -0.00633 81 3S 0.00423 -0.00440 0.00752 -0.00251 0.00452 82 3PX 0.00036 -0.00316 -0.00281 -0.00050 0.00448 83 3PY 0.00325 -0.00204 0.00494 -0.00099 0.00429 84 3PZ 0.00009 0.00483 0.00546 0.00075 -0.00448 85 4XX -0.00028 0.00009 0.00015 0.00003 -0.00004 86 4YY 0.00007 0.00001 -0.00024 0.00013 -0.00019 87 4ZZ -0.00017 0.00002 0.00000 0.00002 0.00014 88 4XY 0.00005 -0.00016 0.00034 -0.00006 0.00051 89 4XZ -0.00012 0.00002 0.00000 0.00002 0.00009 90 4YZ 0.00007 0.00031 0.00059 0.00004 -0.00001 91 7 H 1S -0.00238 -0.00005 0.00076 -0.00023 -0.00039 92 2S -0.00297 0.00016 0.00235 0.00010 0.00064 93 8 H 1S -0.00366 0.00529 -0.00326 0.00554 0.00077 94 2S -0.00283 0.00593 -0.00818 0.00383 -0.00403 95 9 H 1S -0.00409 0.00333 0.00171 0.00408 0.00140 96 2S -0.00358 0.00300 0.00728 0.00228 0.00557 97 10 H 1S -0.00227 0.00050 -0.00084 0.00031 -0.00019 98 2S -0.00287 0.00097 -0.00294 0.00078 -0.00120 99 11 O 1S -0.01313 0.00484 -0.00186 0.00151 0.00129 100 2S 0.02427 -0.01075 0.00390 -0.00334 -0.00263 101 2PX -0.00585 -0.00077 0.04609 -0.00277 0.01104 102 2PY -0.00717 0.01850 -0.00618 0.00391 0.00315 103 2PZ 0.00382 -0.00527 0.01140 0.00291 0.03894 104 3S 0.02861 -0.00834 0.00265 -0.00359 -0.00196 105 3PX -0.00394 -0.00099 0.03299 -0.00200 0.00848 106 3PY -0.00361 0.00959 -0.00357 0.00230 0.00160 107 3PZ 0.00258 -0.00345 0.00876 0.00196 0.02730 108 4XX -0.00062 0.00050 -0.00031 0.00007 0.00001 109 4YY -0.00004 -0.00120 0.00047 -0.00010 -0.00031 110 4ZZ -0.00050 0.00050 -0.00001 0.00009 0.00028 111 4XY 0.00031 -0.00014 -0.00168 0.00012 -0.00003 112 4XZ -0.00025 0.00014 0.00011 0.00004 -0.00014 113 4YZ -0.00023 0.00030 -0.00004 -0.00018 -0.00172 114 12 O 1S -0.00037 0.00009 -0.00001 -0.00004 0.00003 115 2S 0.00117 -0.00009 0.00011 -0.00006 -0.00016 116 2PX -0.00080 0.00163 0.00172 0.00025 -0.00396 117 2PY 0.00251 0.00055 0.00063 -0.00042 -0.00086 118 2PZ 0.00093 -0.00158 -0.00345 -0.00021 0.00476 119 3S 0.00210 -0.00001 -0.00021 -0.00024 0.00032 120 3PX -0.00062 0.00127 0.00099 0.00021 -0.00339 121 3PY 0.00175 0.00036 0.00033 -0.00032 -0.00055 122 3PZ 0.00078 -0.00119 -0.00293 -0.00016 0.00357 123 4XX -0.00008 -0.00006 -0.00002 0.00001 0.00000 124 4YY 0.00005 0.00005 0.00004 -0.00001 -0.00006 125 4ZZ -0.00005 -0.00001 0.00003 0.00001 -0.00002 126 4XY -0.00002 0.00004 0.00011 0.00000 -0.00012 127 4XZ -0.00006 0.00002 0.00003 0.00001 -0.00004 128 4YZ 0.00002 -0.00006 -0.00009 -0.00001 0.00018 129 13 C 1S -0.00016 -0.00013 0.00029 0.00014 -0.00031 130 2S 0.00021 0.00056 -0.00075 -0.00007 0.00101 131 2PX 0.00007 -0.00013 -0.00021 -0.00131 0.00052 132 2PY -0.00045 0.00046 -0.00042 -0.00068 -0.00111 133 2PZ -0.00038 -0.00138 0.00093 -0.00022 -0.00054 134 3S -0.00073 0.00039 -0.00217 0.00022 0.00106 135 3PX 0.00033 -0.00083 0.00034 -0.00114 0.00031 136 3PY -0.00033 0.00067 -0.00123 -0.00008 -0.00091 137 3PZ 0.00036 -0.00104 -0.00082 0.00007 0.00184 138 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00005 139 4YY 0.00002 0.00010 -0.00008 0.00004 0.00006 140 4ZZ -0.00005 -0.00010 0.00010 -0.00001 -0.00008 141 4XY -0.00007 -0.00012 0.00011 -0.00010 -0.00018 142 4XZ 0.00005 0.00016 -0.00016 0.00002 0.00018 143 4YZ 0.00006 0.00006 -0.00008 0.00012 0.00020 144 14 H 1S 0.00011 0.00042 -0.00026 -0.00059 0.00023 145 2S -0.00015 0.00207 0.00072 0.00003 -0.00145 146 15 H 1S -0.00039 -0.00092 0.00080 0.00013 -0.00076 147 2S -0.00076 -0.00160 0.00217 -0.00052 -0.00263 148 16 C 1S -0.00005 -0.00006 -0.00032 0.00062 0.00055 149 2S -0.00011 0.00028 0.00044 -0.00118 -0.00089 150 2PX -0.00236 -0.00253 0.00246 -0.00309 -0.00507 151 2PY 0.00016 -0.00022 0.00022 -0.00033 0.00076 152 2PZ 0.00095 0.00263 -0.00248 0.00156 0.00349 153 3S 0.00008 -0.00093 0.00272 -0.00185 -0.00094 154 3PX -0.00113 -0.00222 0.00126 -0.00220 -0.00259 155 3PY -0.00117 0.00014 0.00186 -0.00025 -0.00046 156 3PZ 0.00074 0.00149 0.00033 0.00119 0.00350 157 4XX -0.00009 -0.00012 0.00014 0.00006 0.00004 158 4YY 0.00005 0.00009 -0.00008 -0.00002 0.00008 159 4ZZ -0.00006 0.00001 -0.00002 0.00000 -0.00019 160 4XY -0.00002 0.00004 -0.00007 0.00007 0.00007 161 4XZ 0.00012 0.00011 -0.00014 -0.00001 0.00012 162 4YZ 0.00004 -0.00005 0.00004 -0.00005 -0.00005 163 17 H 1S 0.00019 0.00026 -0.00030 -0.00060 0.00031 164 2S 0.00173 0.00074 -0.00487 0.00043 0.00126 165 18 C 1S -0.00013 -0.00012 0.00013 0.00007 -0.00020 166 2S 0.00042 0.00003 0.00005 0.00021 0.00080 167 2PX 0.00088 0.00046 -0.00062 -0.00007 0.00039 168 2PY 0.00056 0.00033 -0.00013 0.00026 0.00029 169 2PZ 0.00018 0.00021 0.00019 0.00106 0.00109 170 3S -0.00004 -0.00059 0.00051 -0.00043 0.00025 171 3PX 0.00026 0.00031 -0.00038 -0.00034 -0.00013 172 3PY 0.00039 0.00006 0.00027 0.00039 0.00134 173 3PZ -0.00024 -0.00033 0.00014 0.00041 0.00053 174 4XX -0.00007 -0.00010 0.00013 -0.00012 -0.00024 175 4YY 0.00001 -0.00001 -0.00001 -0.00002 0.00006 176 4ZZ 0.00006 0.00011 -0.00011 0.00010 0.00016 177 4XY -0.00004 -0.00009 0.00007 -0.00006 -0.00016 178 4XZ 0.00005 0.00005 -0.00001 0.00002 0.00013 179 4YZ 0.00010 0.00009 -0.00007 0.00008 0.00026 180 19 H 1S -0.00006 -0.00004 0.00008 -0.00021 -0.00020 181 2S -0.00026 0.00008 -0.00031 -0.00028 -0.00078 182 20 C 1S 0.00008 -0.00023 0.00029 -0.00028 -0.00058 183 2S 0.00019 0.00075 -0.00059 0.00067 0.00129 184 2PX 0.00040 0.00078 -0.00095 0.00160 0.00261 185 2PY 0.00025 0.00058 -0.00068 0.00070 0.00117 186 2PZ 0.00029 -0.00058 0.00043 -0.00072 -0.00161 187 3S 0.00080 0.00052 -0.00092 0.00056 0.00228 188 3PX 0.00015 0.00120 -0.00134 0.00183 0.00312 189 3PY 0.00093 -0.00055 -0.00002 -0.00026 0.00120 190 3PZ 0.00007 -0.00010 0.00020 -0.00063 -0.00200 191 4XX -0.00011 -0.00012 0.00008 -0.00011 -0.00033 192 4YY 0.00003 0.00007 -0.00005 0.00002 0.00006 193 4ZZ -0.00002 0.00002 0.00000 0.00005 0.00008 194 4XY 0.00005 -0.00001 0.00000 -0.00002 -0.00001 195 4XZ 0.00009 0.00011 -0.00007 0.00005 0.00028 196 4YZ -0.00001 0.00003 -0.00002 0.00005 0.00006 197 21 H 1S 0.00012 0.00003 0.00005 -0.00012 0.00001 198 2S 0.00054 -0.00067 0.00007 -0.00063 0.00041 199 22 C 1S 0.00005 0.00010 -0.00006 0.00006 -0.00005 200 2S -0.00009 -0.00013 0.00002 -0.00020 0.00017 201 2PX 0.00076 0.00170 -0.00108 0.00106 0.00370 202 2PY -0.00022 -0.00018 0.00005 0.00002 0.00037 203 2PZ -0.00129 -0.00161 0.00124 -0.00158 -0.00414 204 3S -0.00066 0.00035 0.00017 0.00054 0.00091 205 3PX 0.00046 0.00169 -0.00072 0.00134 0.00331 206 3PY -0.00020 0.00018 0.00020 0.00035 0.00076 207 3PZ -0.00120 -0.00114 0.00087 -0.00093 -0.00323 208 4XX 0.00001 0.00004 -0.00004 0.00006 0.00006 209 4YY 0.00002 -0.00001 0.00002 0.00000 0.00003 210 4ZZ 0.00002 0.00000 -0.00001 -0.00001 -0.00006 211 4XY 0.00005 0.00002 -0.00005 0.00000 0.00000 212 4XZ 0.00002 0.00005 -0.00003 0.00003 0.00007 213 4YZ 0.00001 0.00003 0.00000 0.00009 0.00010 214 23 H 1S 0.00031 0.00011 -0.00018 0.00028 0.00030 215 2S 0.00025 0.00039 -0.00017 0.00061 0.00066 61 62 63 64 65 61 5 C 1S 2.05488 62 2S -0.06574 0.33152 63 2PX -0.00144 0.00055 0.38169 64 2PY -0.00125 0.00082 0.00498 0.44170 65 2PZ -0.00041 -0.00136 0.05073 0.00246 0.35288 66 3S -0.19989 0.32136 -0.04481 0.08110 -0.03012 67 3PX 0.00666 -0.00062 0.18112 -0.01416 -0.02128 68 3PY 0.00006 0.00777 -0.00920 0.11831 -0.00422 69 3PZ 0.00308 0.00234 -0.02286 -0.00793 0.19447 70 4XX -0.01656 -0.00528 -0.00036 0.01189 0.00350 71 4YY -0.01817 -0.00063 0.00174 -0.01162 0.00145 72 4ZZ -0.01421 -0.01001 0.00184 0.00669 -0.00204 73 4XY -0.00168 0.00321 0.00846 0.00095 0.01510 74 4XZ -0.00448 0.00901 0.00226 0.01010 0.00008 75 4YZ -0.00124 0.00242 0.01510 0.00108 -0.00056 76 6 C 1S 0.01890 -0.03858 0.00062 0.08565 0.00082 77 2S -0.03858 0.06917 0.00125 -0.17172 -0.00061 78 2PX 0.00062 0.00126 0.12714 -0.00183 -0.12933 79 2PY -0.08565 0.17172 0.00181 -0.32412 0.00261 80 2PZ 0.00082 -0.00060 -0.12933 -0.00263 0.20354 81 3S 0.02136 -0.01376 -0.01266 -0.13543 -0.00305 82 3PX -0.00636 0.00665 0.08069 -0.01318 -0.09022 83 3PY -0.00238 0.01747 0.01572 -0.09419 0.01012 84 3PZ -0.00393 0.00164 -0.08812 -0.01109 0.13409 85 4XX 0.00298 -0.00662 -0.00096 0.01057 0.00177 86 4YY -0.00578 0.01027 -0.00025 -0.00542 -0.00018 87 4ZZ 0.00263 -0.00570 0.00138 0.00909 -0.00095 88 4XY -0.00006 -0.00005 0.01407 0.00156 0.00061 89 4XZ 0.00085 -0.00197 0.00036 0.00292 -0.00076 90 4YZ -0.00009 -0.00004 0.00051 0.00080 0.01379 91 7 H 1S 0.00027 -0.00066 -0.00287 -0.00590 0.00480 92 2S 0.00433 -0.00900 -0.00426 -0.00108 0.01707 93 8 H 1S -0.00639 0.01466 -0.02292 0.00990 -0.01412 94 2S -0.01322 0.02771 -0.05697 0.02702 -0.02682 95 9 H 1S -0.06142 0.11783 0.18292 0.14459 0.13430 96 2S -0.01091 0.02323 0.15807 0.10740 0.11585 97 10 H 1S 0.01313 -0.02727 -0.01364 0.04218 -0.01246 98 2S 0.01514 -0.02757 -0.03304 0.07028 -0.02576 99 11 O 1S -0.00270 0.00604 -0.00179 0.01109 -0.00263 100 2S 0.00752 -0.01592 0.00820 -0.02504 0.00973 101 2PX 0.02528 -0.05227 0.03850 -0.06073 0.04397 102 2PY -0.01468 0.02539 -0.03087 0.04290 -0.02796 103 2PZ 0.02057 -0.03877 0.04693 -0.05381 0.01082 104 3S 0.00159 -0.00253 -0.01529 -0.06120 -0.00631 105 3PX 0.02071 -0.04400 0.03189 -0.05171 0.04425 106 3PY -0.00710 0.01222 -0.01193 0.03594 -0.01505 107 3PZ 0.01624 -0.03181 0.04437 -0.04591 0.00444 108 4XX 0.00015 -0.00036 0.00208 0.00187 0.00068 109 4YY 0.00062 -0.00111 0.00067 0.00141 -0.00007 110 4ZZ 0.00015 -0.00053 0.00038 0.00129 0.00155 111 4XY 0.00019 -0.00020 0.00159 -0.00080 0.00243 112 4XZ -0.00002 0.00024 0.00033 0.00132 0.00033 113 4YZ -0.00003 -0.00016 0.00215 -0.00051 0.00044 114 12 O 1S 0.00122 -0.00293 0.00147 0.00574 0.00026 115 2S -0.00272 0.00603 -0.00279 -0.01165 0.00116 116 2PX -0.00834 0.01540 -0.03668 -0.02463 0.05038 117 2PY -0.00778 0.01970 -0.01373 -0.03343 0.01040 118 2PZ -0.00733 0.01343 0.04981 -0.03074 -0.05724 119 3S -0.00776 0.01737 -0.01031 -0.04464 -0.00839 120 3PX -0.00647 0.01288 -0.03236 -0.02009 0.03623 121 3PY -0.00565 0.01460 -0.01314 -0.02926 0.00501 122 3PZ -0.00521 0.01054 0.03536 -0.02523 -0.04584 123 4XX 0.00021 -0.00083 0.00111 0.00185 -0.00052 124 4YY 0.00009 -0.00009 -0.00027 0.00090 0.00104 125 4ZZ 0.00014 -0.00068 0.00025 0.00132 0.00097 126 4XY 0.00006 -0.00017 -0.00107 0.00013 0.00198 127 4XZ 0.00021 -0.00042 -0.00046 0.00090 0.00053 128 4YZ 0.00003 0.00001 0.00203 -0.00032 -0.00215 129 13 C 1S -0.00029 0.00200 -0.00382 -0.00064 0.00342 130 2S 0.00123 -0.00368 0.00704 0.00054 -0.00571 131 2PX 0.00319 -0.01103 0.02346 0.00191 -0.02198 132 2PY -0.00075 -0.00059 -0.00150 0.00080 -0.00073 133 2PZ 0.00121 -0.00203 0.00943 -0.00056 -0.00850 134 3S -0.00147 -0.00199 0.01835 0.00508 -0.02857 135 3PX 0.00001 -0.00542 0.02448 0.00134 -0.02347 136 3PY -0.00188 0.00415 -0.00622 0.00320 -0.00421 137 3PZ -0.00148 0.00014 0.01985 -0.00084 -0.02495 138 4XX 0.00017 -0.00047 0.00052 0.00002 -0.00070 139 4YY 0.00008 0.00027 -0.00110 -0.00005 0.00089 140 4ZZ 0.00019 0.00009 0.00040 -0.00027 -0.00055 141 4XY -0.00005 0.00009 -0.00034 0.00010 0.00008 142 4XZ 0.00025 -0.00064 0.00056 0.00034 -0.00014 143 4YZ 0.00002 -0.00002 0.00023 -0.00011 -0.00005 144 14 H 1S 0.00098 -0.00631 0.00687 0.00109 -0.00547 145 2S 0.00536 -0.00675 -0.02813 0.00325 0.04011 146 15 H 1S -0.00031 0.00231 -0.00056 -0.00129 0.00006 147 2S -0.00015 0.00254 -0.00190 -0.00201 0.00243 148 16 C 1S 0.00011 0.00061 -0.00046 0.00055 -0.00024 149 2S -0.00011 -0.00051 -0.00203 -0.00017 0.00214 150 2PX -0.00092 0.00056 0.00238 0.00031 -0.00642 151 2PY 0.00064 -0.00066 0.00368 -0.00156 -0.00319 152 2PZ -0.00015 -0.00003 -0.00494 -0.00051 0.00729 153 3S 0.00069 -0.00457 0.01400 -0.00857 -0.00471 154 3PX 0.00062 -0.00229 0.00442 -0.00179 -0.00081 155 3PY 0.00193 -0.00310 -0.00482 -0.00082 0.00838 156 3PZ 0.00238 -0.00536 -0.00157 -0.00382 0.01734 157 4XX 0.00020 -0.00027 0.00078 0.00000 -0.00057 158 4YY -0.00003 0.00013 -0.00054 0.00003 0.00036 159 4ZZ -0.00012 0.00044 -0.00095 0.00040 -0.00011 160 4XY -0.00007 0.00018 -0.00054 0.00011 0.00047 161 4XZ 0.00001 -0.00017 -0.00030 0.00014 0.00020 162 4YZ 0.00007 0.00004 0.00000 -0.00002 -0.00023 163 17 H 1S -0.00005 0.00007 -0.00053 -0.00030 -0.00017 164 2S -0.00331 0.00733 -0.00383 0.00586 -0.01159 165 18 C 1S -0.00022 0.00090 -0.00081 0.00000 -0.00028 166 2S 0.00087 -0.00200 0.00221 -0.00118 0.00166 167 2PX -0.00002 -0.00026 -0.00952 0.00133 0.01028 168 2PY 0.00019 -0.00009 0.00058 0.00045 -0.00058 169 2PZ 0.00072 -0.00099 0.01145 -0.00056 -0.01195 170 3S 0.00136 -0.00394 0.00213 0.00105 0.00648 171 3PX -0.00006 -0.00051 -0.01064 0.00269 0.01198 172 3PY 0.00128 -0.00240 0.00444 -0.00201 0.00018 173 3PZ 0.00070 -0.00125 0.00981 -0.00049 -0.00857 174 4XX 0.00000 0.00005 0.00002 -0.00005 -0.00016 175 4YY 0.00010 -0.00016 0.00022 -0.00019 0.00019 176 4ZZ 0.00001 0.00004 -0.00040 -0.00015 0.00059 177 4XY -0.00006 0.00013 0.00026 0.00003 -0.00075 178 4XZ 0.00010 -0.00026 0.00005 -0.00014 0.00077 179 4YZ 0.00010 -0.00016 0.00010 -0.00018 0.00051 180 19 H 1S 0.00012 -0.00041 -0.00023 -0.00026 0.00200 181 2S -0.00062 0.00101 -0.00403 0.00134 0.00234 182 20 C 1S 0.00004 -0.00036 0.00020 0.00058 -0.00074 183 2S 0.00024 0.00026 -0.00217 -0.00108 0.00434 184 2PX 0.00001 0.00137 0.00908 -0.00280 -0.01031 185 2PY 0.00017 0.00040 0.00102 0.00071 -0.00217 186 2PZ -0.00100 0.00290 -0.01207 0.00200 0.01055 187 3S -0.00218 0.00447 0.00184 -0.00359 -0.00386 188 3PX 0.00017 0.00121 0.00786 -0.00195 -0.01070 189 3PY -0.00066 -0.00005 0.00997 -0.00015 -0.00872 190 3PZ -0.00121 0.00342 -0.01491 0.00226 0.01193 191 4XX -0.00005 -0.00002 0.00056 0.00033 -0.00131 192 4YY -0.00004 0.00005 -0.00072 -0.00004 0.00096 193 4ZZ 0.00010 -0.00009 -0.00008 -0.00011 0.00032 194 4XY -0.00002 -0.00001 0.00046 -0.00005 -0.00063 195 4XZ 0.00021 -0.00051 0.00013 -0.00003 0.00087 196 4YZ -0.00002 0.00007 -0.00001 0.00005 -0.00005 197 21 H 1S -0.00019 0.00024 -0.00308 -0.00041 0.00489 198 2S 0.00037 -0.00188 0.00683 0.00135 -0.00367 199 22 C 1S -0.00025 0.00070 -0.00081 -0.00019 0.00022 200 2S 0.00052 -0.00164 0.00162 -0.00009 0.00102 201 2PX 0.00182 -0.00453 -0.00206 -0.00179 0.01389 202 2PY 0.00013 -0.00032 0.00050 -0.00125 0.00098 203 2PZ -0.00096 0.00135 0.00340 0.00289 -0.01362 204 3S 0.00186 -0.00303 0.00312 0.00004 -0.00421 205 3PX 0.00202 -0.00387 -0.00306 -0.00116 0.01241 206 3PY 0.00071 -0.00115 0.00033 -0.00162 0.00184 207 3PZ -0.00106 0.00188 0.00408 0.00224 -0.01547 208 4XX 0.00001 0.00011 0.00023 -0.00013 -0.00034 209 4YY 0.00003 -0.00009 0.00010 -0.00013 0.00028 210 4ZZ -0.00009 0.00020 -0.00065 0.00003 0.00063 211 4XY -0.00002 0.00010 -0.00063 0.00012 0.00050 212 4XZ 0.00003 -0.00005 -0.00025 0.00003 0.00046 213 4YZ 0.00003 0.00000 0.00049 -0.00006 -0.00046 214 23 H 1S -0.00015 0.00078 -0.00061 0.00022 0.00026 215 2S 0.00002 0.00067 -0.00135 0.00002 0.00155 66 67 68 69 70 66 3S 0.46784 67 3PX -0.04109 0.10016 68 3PY -0.01287 -0.00446 0.06110 69 3PZ -0.01934 -0.03213 -0.00221 0.11851 70 4XX -0.00228 -0.00088 0.00229 0.00164 0.00077 71 4YY -0.00436 0.00159 -0.00138 0.00107 -0.00023 72 4ZZ -0.00699 0.00080 0.00101 -0.00146 0.00041 73 4XY 0.00363 0.00134 -0.00024 0.00702 0.00005 74 4XZ 0.00917 0.00089 0.00227 -0.00016 0.00021 75 4YZ 0.00244 0.00704 -0.00017 -0.00283 0.00004 76 6 C 1S 0.02136 -0.00636 0.00238 -0.00393 0.00298 77 2S -0.01375 0.00665 -0.01747 0.00164 -0.00662 78 2PX -0.01266 0.08069 -0.01572 -0.08812 -0.00096 79 2PY 0.13543 0.01317 -0.09419 0.01108 -0.01057 80 2PZ -0.00305 -0.09022 -0.01012 0.13409 0.00177 81 3S -0.17341 0.00775 0.04148 0.00311 -0.00509 82 3PX 0.00775 0.05111 -0.01476 -0.06202 -0.00095 83 3PY -0.04148 0.01476 -0.00720 0.00817 -0.00288 84 3PZ 0.00310 -0.06202 -0.00816 0.08888 0.00067 85 4XX -0.00509 -0.00095 0.00288 0.00067 0.00041 86 4YY 0.01095 0.00008 -0.00236 0.00016 -0.00024 87 4ZZ -0.00364 0.00045 0.00206 -0.00061 0.00031 88 4XY 0.00032 0.00685 -0.00018 -0.00177 0.00003 89 4XZ -0.00387 0.00013 0.00167 -0.00050 0.00005 90 4YZ 0.00040 -0.00166 -0.00009 0.00797 0.00016 91 7 H 1S -0.00100 0.00232 -0.00508 0.00373 0.00043 92 2S -0.02672 -0.00082 0.00409 0.01024 0.00090 93 8 H 1S 0.03914 -0.02039 0.01605 -0.01130 -0.00153 94 2S 0.07750 -0.03932 0.01376 -0.01565 -0.00142 95 9 H 1S 0.11500 0.06569 0.03411 0.04929 0.00343 96 2S 0.00756 0.05597 0.02316 0.04019 0.00395 97 10 H 1S -0.04955 -0.00688 0.01692 -0.00639 0.00097 98 2S -0.02141 -0.01551 0.01493 -0.01092 0.00181 99 11 O 1S 0.00425 0.00577 0.00008 0.00352 -0.00017 100 2S -0.02169 -0.00512 0.00672 -0.00198 0.00020 101 2PX -0.22508 0.02071 0.02888 0.02783 -0.00346 102 2PY 0.12410 -0.06500 -0.02952 -0.05116 0.00335 103 2PZ -0.21199 0.05073 0.03397 0.00287 0.00216 104 3S 0.00354 -0.02612 -0.00875 -0.01697 -0.00027 105 3PX -0.16930 0.01694 0.01683 0.02692 -0.00205 106 3PY 0.06863 -0.03363 -0.01254 -0.02880 0.00220 107 3PZ -0.15314 0.04067 0.01907 -0.00109 0.00112 108 4XX 0.00261 0.00018 -0.00076 -0.00044 0.00008 109 4YY -0.00740 0.00399 0.00271 0.00269 -0.00011 110 4ZZ 0.00038 -0.00060 -0.00003 0.00037 0.00005 111 4XY 0.00496 0.00081 -0.00268 0.00104 0.00027 112 4XZ 0.00067 -0.00006 0.00021 0.00016 -0.00001 113 4YZ 0.00700 -0.00052 -0.00316 -0.00011 -0.00018 114 12 O 1S -0.00266 -0.00265 0.00273 -0.00249 0.00019 115 2S 0.01453 0.00389 -0.00852 0.00537 -0.00025 116 2PX 0.10147 -0.02363 -0.07605 0.05373 -0.00033 117 2PY 0.08468 -0.01691 -0.03860 0.00735 -0.00016 118 2PZ 0.09583 0.04283 -0.07745 -0.04531 -0.00146 119 3S 0.00852 0.00453 -0.01301 0.00174 -0.00152 120 3PX 0.07594 -0.02005 -0.05447 0.03835 -0.00027 121 3PY 0.04884 -0.01186 -0.02438 0.00449 -0.00042 122 3PZ 0.06624 0.03083 -0.05459 -0.03396 -0.00127 123 4XX -0.00226 0.00065 0.00142 -0.00059 0.00005 124 4YY 0.00434 -0.00105 -0.00142 0.00060 0.00008 125 4ZZ -0.00094 0.00015 0.00036 0.00051 0.00003 126 4XY 0.00317 -0.00079 -0.00254 0.00232 0.00001 127 4XZ -0.00053 -0.00040 0.00035 0.00045 0.00003 128 4YZ 0.00432 0.00178 -0.00320 -0.00212 -0.00002 129 13 C 1S -0.00191 -0.00065 0.00014 0.00231 0.00024 130 2S 0.00073 0.00189 -0.00079 -0.00360 -0.00043 131 2PX -0.00079 0.01174 -0.00151 -0.01659 0.00012 132 2PY 0.02610 -0.00880 -0.01164 -0.00292 -0.00018 133 2PZ -0.00655 0.00917 0.00023 -0.00539 0.00039 134 3S 0.00420 0.00973 0.00043 -0.01955 -0.00025 135 3PX -0.00146 0.01386 -0.00062 -0.01588 -0.00028 136 3PY 0.02265 -0.00735 -0.00594 -0.00321 -0.00017 137 3PZ -0.00448 0.01471 -0.00041 -0.01548 -0.00042 138 4XX -0.00035 0.00043 -0.00008 -0.00051 0.00003 139 4YY 0.00017 -0.00075 -0.00003 0.00066 -0.00005 140 4ZZ -0.00021 0.00036 -0.00003 -0.00030 0.00001 141 4XY -0.00018 0.00011 0.00014 0.00011 0.00002 142 4XZ -0.00010 0.00006 -0.00007 -0.00020 -0.00003 143 4YZ -0.00128 0.00044 0.00043 0.00011 0.00000 144 14 H 1S 0.00064 0.00247 -0.00079 -0.00440 0.00013 145 2S 0.00089 -0.02049 0.00057 0.02527 0.00076 146 15 H 1S -0.00223 0.00174 0.00051 0.00094 0.00013 147 2S -0.00044 0.00079 0.00088 0.00184 0.00048 148 16 C 1S -0.00447 0.00235 0.00081 0.00076 0.00030 149 2S 0.00918 -0.00619 -0.00505 0.00007 -0.00043 150 2PX 0.01942 -0.00102 -0.00497 -0.00685 -0.00017 151 2PY -0.01023 0.00539 0.00090 -0.00242 -0.00032 152 2PZ 0.00946 -0.00873 -0.00686 0.00323 -0.00061 153 3S -0.00443 0.00569 -0.00605 -0.00252 -0.00130 154 3PX 0.00564 0.00246 -0.00383 -0.00271 0.00026 155 3PY -0.01143 -0.00230 0.00252 0.00462 0.00012 156 3PZ -0.01309 -0.00385 -0.00153 0.01043 -0.00009 157 4XX -0.00132 0.00083 0.00031 -0.00051 0.00015 158 4YY 0.00003 -0.00039 -0.00001 0.00028 -0.00009 159 4ZZ 0.00102 -0.00054 0.00036 0.00007 -0.00002 160 4XY -0.00021 -0.00020 0.00009 0.00034 0.00001 161 4XZ -0.00001 -0.00025 -0.00028 0.00036 -0.00006 162 4YZ -0.00040 0.00019 0.00028 -0.00009 -0.00001 163 17 H 1S 0.00124 -0.00107 -0.00224 -0.00083 -0.00057 164 2S 0.01887 -0.00201 -0.00172 -0.00774 -0.00029 165 18 C 1S -0.00077 0.00039 0.00196 0.00037 -0.00005 166 2S -0.00601 0.00175 -0.00012 0.00155 0.00016 167 2PX -0.00515 -0.00501 0.00207 0.01055 -0.00047 168 2PY -0.00424 0.00098 -0.00049 0.00087 0.00028 169 2PZ -0.00738 0.00791 0.00344 -0.01019 0.00085 170 3S -0.00406 0.00038 0.00021 0.00247 0.00068 171 3PX -0.00040 -0.00667 0.00069 0.00964 -0.00027 172 3PY -0.01023 0.00394 0.00011 0.00042 0.00026 173 3PZ -0.00331 0.00608 0.00140 -0.00832 0.00083 174 4XX 0.00038 -0.00002 0.00001 -0.00010 0.00000 175 4YY -0.00028 0.00019 -0.00023 0.00007 -0.00001 176 4ZZ -0.00003 -0.00035 -0.00022 0.00040 0.00000 177 4XY 0.00007 0.00035 0.00024 -0.00056 0.00002 178 4XZ -0.00045 -0.00014 -0.00033 0.00049 0.00001 179 4YZ -0.00098 0.00000 0.00016 0.00045 -0.00003 180 19 H 1S 0.00228 -0.00089 -0.00293 0.00119 0.00004 181 2S 0.00784 -0.00374 -0.00289 0.00127 -0.00001 182 20 C 1S 0.00350 -0.00079 -0.00049 -0.00196 0.00014 183 2S -0.01065 0.00045 0.00219 0.00539 -0.00020 184 2PX -0.00889 0.00492 0.00536 -0.00536 -0.00015 185 2PY -0.00380 0.00175 0.00275 -0.00222 -0.00008 186 2PZ -0.00512 -0.00320 0.00697 0.00826 -0.00016 187 3S -0.00372 0.00197 0.00023 0.00211 -0.00084 188 3PX -0.00580 0.00439 0.00203 -0.00706 -0.00015 189 3PY -0.00731 0.00706 0.00435 -0.00608 -0.00048 190 3PZ 0.00774 -0.00703 -0.00019 0.00885 -0.00004 191 4XX 0.00138 0.00037 -0.00023 -0.00126 0.00007 192 4YY 0.00021 -0.00070 -0.00006 0.00078 -0.00003 193 4ZZ -0.00043 -0.00002 0.00004 0.00026 0.00001 194 4XY 0.00015 0.00024 0.00007 -0.00038 -0.00001 195 4XZ -0.00110 -0.00006 -0.00002 0.00067 -0.00004 196 4YZ -0.00039 0.00011 0.00019 -0.00005 0.00000 197 21 H 1S -0.00299 -0.00189 0.00084 0.00493 -0.00015 198 2S -0.00960 0.00439 0.00535 -0.00323 -0.00031 199 22 C 1S 0.00235 -0.00101 -0.00113 0.00030 0.00003 200 2S -0.00036 0.00103 -0.00120 -0.00025 -0.00007 201 2PX -0.00960 -0.00380 -0.00431 0.01109 -0.00049 202 2PY -0.00022 0.00009 0.00097 -0.00002 -0.00018 203 2PZ 0.01315 0.00444 -0.00213 -0.01198 0.00068 204 3S -0.00490 0.00389 -0.00176 -0.00419 0.00024 205 3PX -0.01094 -0.00329 -0.00235 0.00962 -0.00020 206 3PY -0.00656 0.00066 0.00114 0.00144 -0.00001 207 3PZ 0.00979 0.00472 -0.00028 -0.01237 0.00047 208 4XX 0.00002 0.00005 -0.00001 -0.00015 0.00000 209 4YY -0.00024 -0.00001 0.00003 0.00019 0.00000 210 4ZZ 0.00004 -0.00028 0.00012 0.00044 0.00000 211 4XY -0.00010 -0.00032 0.00027 0.00048 -0.00002 212 4XZ -0.00042 -0.00010 -0.00001 0.00034 -0.00001 213 4YZ -0.00047 0.00031 0.00026 -0.00040 0.00003 214 23 H 1S -0.00274 0.00009 0.00233 0.00060 -0.00001 215 2S -0.00574 -0.00016 0.00304 0.00173 0.00006 71 72 73 74 75 71 4YY 0.00077 72 4ZZ -0.00008 0.00068 73 4XY -0.00002 -0.00007 0.00134 74 4XZ -0.00032 -0.00002 0.00018 0.00063 75 4YZ -0.00002 -0.00006 0.00052 0.00015 0.00105 76 6 C 1S -0.00578 0.00263 0.00006 0.00085 0.00009 77 2S 0.01027 -0.00570 0.00006 -0.00197 0.00004 78 2PX -0.00025 0.00138 -0.01407 0.00036 -0.00051 79 2PY 0.00542 -0.00909 0.00156 -0.00292 0.00080 80 2PZ -0.00018 -0.00095 -0.00061 -0.00076 -0.01379 81 3S 0.01095 -0.00364 -0.00032 -0.00387 -0.00040 82 3PX 0.00008 0.00045 -0.00685 0.00013 0.00166 83 3PY 0.00236 -0.00206 -0.00018 -0.00167 -0.00009 84 3PZ 0.00016 -0.00062 0.00177 -0.00050 -0.00797 85 4XX -0.00024 0.00031 -0.00003 0.00005 -0.00016 86 4YY 0.00006 -0.00033 0.00001 0.00016 0.00000 87 4ZZ -0.00033 0.00035 -0.00009 0.00006 0.00007 88 4XY -0.00001 0.00009 0.00076 0.00013 0.00092 89 4XZ 0.00016 0.00006 -0.00013 0.00004 -0.00002 90 4YZ 0.00000 -0.00007 0.00092 0.00002 0.00020 91 7 H 1S -0.00004 0.00002 0.00076 0.00007 0.00055 92 2S 0.00003 0.00018 0.00236 0.00037 0.00123 93 8 H 1S 0.00084 -0.00049 -0.00105 -0.00104 -0.00096 94 2S -0.00035 -0.00060 -0.00164 -0.00060 -0.00200 95 9 H 1S -0.00271 -0.00090 0.01117 0.00781 0.00850 96 2S -0.00247 0.00118 0.00994 0.00490 0.00750 97 10 H 1S 0.00158 0.00107 -0.00802 0.00007 -0.00576 98 2S -0.00105 0.00170 -0.00787 0.00056 -0.00558 99 11 O 1S -0.00116 -0.00023 0.00032 0.00005 0.00036 100 2S 0.00225 0.00064 -0.00043 -0.00055 -0.00069 101 2PX 0.00335 0.00240 0.00346 0.00003 -0.00619 102 2PY -0.00816 -0.00087 0.00351 0.00276 0.00512 103 2PZ 0.00486 -0.00470 -0.00642 -0.00256 0.00479 104 3S 0.00149 -0.00050 0.00011 -0.00060 0.00032 105 3PX 0.00264 0.00152 0.00287 -0.00031 -0.00400 106 3PY -0.00461 -0.00018 0.00172 0.00174 0.00281 107 3PZ 0.00336 -0.00276 -0.00397 -0.00173 0.00364 108 4XX -0.00015 0.00000 0.00013 0.00000 0.00020 109 4YY 0.00038 0.00017 -0.00033 0.00000 -0.00046 110 4ZZ -0.00009 -0.00002 0.00009 -0.00002 0.00008 111 4XY -0.00005 -0.00014 -0.00002 -0.00008 0.00043 112 4XZ -0.00005 0.00005 0.00008 0.00005 -0.00003 113 4YZ -0.00021 0.00036 0.00050 0.00012 -0.00014 114 12 O 1S 0.00023 0.00014 -0.00004 0.00010 0.00004 115 2S -0.00033 -0.00014 -0.00010 -0.00030 -0.00032 116 2PX 0.00031 -0.00138 -0.00192 -0.00032 -0.00296 117 2PY -0.00095 0.00003 -0.00149 -0.00071 -0.00169 118 2PZ 0.00010 -0.00022 -0.00269 0.00031 -0.00014 119 3S 0.00031 -0.00118 0.00085 -0.00046 0.00040 120 3PX 0.00010 -0.00108 -0.00171 -0.00037 -0.00275 121 3PY -0.00038 -0.00029 -0.00072 -0.00049 -0.00100 122 3PZ 0.00001 -0.00015 -0.00243 0.00017 -0.00002 123 4XX -0.00001 0.00005 -0.00008 0.00002 -0.00001 124 4YY -0.00007 0.00007 -0.00005 -0.00002 -0.00004 125 4ZZ 0.00000 0.00003 -0.00001 0.00001 -0.00005 126 4XY 0.00006 -0.00003 0.00005 0.00000 0.00004 127 4XZ -0.00001 0.00002 -0.00002 0.00001 -0.00002 128 4YZ 0.00003 0.00001 0.00004 0.00003 0.00002 129 13 C 1S 0.00027 0.00012 0.00007 0.00007 -0.00013 130 2S -0.00037 0.00021 -0.00012 -0.00010 0.00024 131 2PX -0.00102 0.00019 -0.00039 -0.00127 0.00088 132 2PY 0.00001 -0.00026 -0.00009 -0.00015 -0.00014 133 2PZ -0.00003 -0.00027 -0.00035 -0.00038 0.00040 134 3S -0.00058 0.00029 -0.00066 0.00007 0.00126 135 3PX -0.00037 0.00035 -0.00056 -0.00049 0.00084 136 3PY -0.00021 -0.00020 -0.00042 -0.00004 -0.00031 137 3PZ 0.00000 0.00033 -0.00083 0.00020 0.00109 138 4XX -0.00004 -0.00001 -0.00002 -0.00006 0.00003 139 4YY 0.00002 0.00003 0.00003 0.00004 -0.00004 140 4ZZ 0.00002 -0.00002 -0.00003 0.00002 0.00001 141 4XY 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 142 4XZ -0.00006 0.00006 0.00001 -0.00004 0.00002 143 4YZ 0.00000 0.00004 0.00002 0.00003 0.00001 144 14 H 1S -0.00075 -0.00005 0.00005 -0.00091 0.00021 145 2S -0.00066 -0.00041 0.00139 -0.00102 -0.00159 146 15 H 1S 0.00029 -0.00029 -0.00014 0.00023 -0.00002 147 2S 0.00042 -0.00061 -0.00004 -0.00003 -0.00026 148 16 C 1S 0.00003 0.00013 -0.00006 -0.00001 0.00016 149 2S -0.00001 0.00002 0.00019 0.00006 -0.00035 150 2PX 0.00026 -0.00094 -0.00049 -0.00062 -0.00001 151 2PY 0.00002 0.00044 0.00025 -0.00003 -0.00020 152 2PZ 0.00000 0.00072 0.00062 0.00056 -0.00030 153 3S 0.00049 0.00076 0.00035 0.00023 -0.00044 154 3PX 0.00024 -0.00086 -0.00049 -0.00057 0.00051 155 3PY 0.00010 -0.00005 0.00044 -0.00023 -0.00055 156 3PZ 0.00022 0.00045 0.00082 0.00025 -0.00027 157 4XX -0.00002 -0.00007 -0.00004 -0.00003 0.00008 158 4YY 0.00000 0.00006 0.00004 0.00004 -0.00006 159 4ZZ 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 160 4XY 0.00000 0.00001 0.00001 0.00003 -0.00002 161 4XZ -0.00005 0.00007 0.00001 0.00003 -0.00004 162 4YZ 0.00000 0.00001 0.00000 -0.00001 -0.00002 163 17 H 1S 0.00002 0.00038 0.00026 0.00011 -0.00036 164 2S -0.00041 0.00020 -0.00044 0.00032 0.00047 165 18 C 1S 0.00008 0.00001 0.00001 -0.00006 -0.00005 166 2S -0.00018 0.00016 0.00003 0.00011 0.00006 167 2PX -0.00025 0.00037 0.00005 0.00031 -0.00056 168 2PY -0.00007 -0.00001 0.00006 0.00005 0.00019 169 2PZ -0.00002 -0.00015 -0.00010 -0.00029 0.00072 170 3S 0.00001 -0.00065 -0.00022 -0.00053 0.00052 171 3PX -0.00010 0.00001 0.00001 0.00003 -0.00047 172 3PY -0.00005 0.00014 0.00012 0.00010 0.00026 173 3PZ 0.00006 -0.00044 -0.00020 -0.00039 0.00087 174 4XX 0.00001 -0.00004 -0.00001 -0.00003 0.00000 175 4YY -0.00001 0.00002 0.00001 0.00001 -0.00001 176 4ZZ 0.00000 0.00002 0.00003 0.00003 -0.00001 177 4XY 0.00001 -0.00003 -0.00003 -0.00004 0.00001 178 4XZ -0.00001 0.00002 0.00003 0.00003 0.00001 179 4YZ -0.00001 0.00006 0.00004 0.00004 0.00000 180 19 H 1S 0.00000 -0.00006 0.00007 0.00005 0.00004 181 2S 0.00005 -0.00019 -0.00002 -0.00003 -0.00007 182 20 C 1S 0.00001 -0.00011 0.00005 -0.00009 0.00002 183 2S -0.00010 0.00030 0.00012 0.00022 -0.00001 184 2PX -0.00003 0.00059 0.00002 0.00062 0.00022 185 2PY -0.00005 0.00033 0.00017 0.00036 -0.00010 186 2PZ 0.00018 -0.00027 -0.00001 -0.00013 -0.00034 187 3S 0.00011 0.00037 -0.00067 0.00030 0.00006 188 3PX -0.00016 0.00060 -0.00013 0.00055 0.00010 189 3PY 0.00025 0.00024 -0.00014 0.00014 0.00034 190 3PZ -0.00006 -0.00030 -0.00010 -0.00019 -0.00082 191 4XX -0.00001 -0.00007 -0.00004 -0.00007 0.00001 192 4YY 0.00000 0.00001 0.00002 0.00002 -0.00001 193 4ZZ 0.00000 0.00002 0.00004 0.00003 0.00001 194 4XY -0.00001 0.00000 -0.00001 -0.00001 0.00001 195 4XZ -0.00003 0.00005 0.00004 0.00001 0.00002 196 4YZ 0.00000 0.00001 0.00000 0.00002 -0.00001 197 21 H 1S 0.00003 -0.00001 0.00000 -0.00004 0.00001 198 2S 0.00018 0.00007 0.00024 0.00000 0.00063 199 22 C 1S 0.00009 -0.00002 0.00001 0.00004 0.00004 200 2S -0.00008 0.00004 -0.00002 -0.00012 -0.00005 201 2PX -0.00028 0.00080 0.00065 0.00058 -0.00012 202 2PY 0.00001 0.00013 0.00003 0.00011 -0.00010 203 2PZ 0.00006 -0.00097 -0.00071 -0.00103 0.00028 204 3S -0.00038 0.00034 0.00003 0.00005 -0.00027 205 3PX -0.00032 0.00079 0.00069 0.00065 -0.00023 206 3PY -0.00003 0.00026 0.00026 0.00024 0.00001 207 3PZ -0.00002 -0.00057 -0.00057 -0.00062 0.00009 208 4XX 0.00000 0.00001 0.00000 0.00002 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00001 -0.00002 0.00001 0.00000 -0.00002 211 4XY 0.00000 0.00002 0.00000 0.00002 -0.00003 212 4XZ -0.00001 0.00002 0.00000 0.00002 -0.00002 213 4YZ 0.00000 0.00001 0.00001 0.00001 0.00003 214 23 H 1S 0.00003 0.00008 0.00002 0.00014 -0.00006 215 2S -0.00001 0.00020 0.00019 0.00029 -0.00004 76 77 78 79 80 76 6 C 1S 2.05488 77 2S -0.06574 0.33152 78 2PX -0.00144 0.00055 0.38169 79 2PY 0.00125 -0.00082 -0.00498 0.44170 80 2PZ -0.00041 -0.00136 0.05073 -0.00246 0.35288 81 3S -0.19989 0.32136 -0.04482 -0.08109 -0.03012 82 3PX 0.00666 -0.00062 0.18112 0.01415 -0.02128 83 3PY -0.00006 -0.00777 0.00919 0.11830 0.00422 84 3PZ 0.00308 0.00233 -0.02286 0.00793 0.19447 85 4XX -0.01656 -0.00528 -0.00036 -0.01189 0.00350 86 4YY -0.01817 -0.00063 0.00175 0.01162 0.00145 87 4ZZ -0.01421 -0.01001 0.00184 -0.00669 -0.00204 88 4XY 0.00168 -0.00321 -0.00846 0.00095 -0.01510 89 4XZ -0.00448 0.00901 0.00226 -0.01010 0.00008 90 4YZ 0.00124 -0.00242 -0.01509 0.00109 0.00056 91 7 H 1S -0.00639 0.01466 -0.02292 -0.00990 -0.01412 92 2S -0.01322 0.02771 -0.05698 -0.02701 -0.02681 93 8 H 1S 0.00027 -0.00066 -0.00287 0.00590 0.00479 94 2S 0.00433 -0.00901 -0.00426 0.00108 0.01706 95 9 H 1S 0.01313 -0.02727 -0.01364 -0.04217 -0.01246 96 2S 0.01514 -0.02757 -0.03304 -0.07027 -0.02576 97 10 H 1S -0.06142 0.11783 0.18291 -0.14461 0.13430 98 2S -0.01091 0.02323 0.15806 -0.10741 0.11585 99 11 O 1S 0.00122 -0.00293 0.00147 -0.00574 0.00026 100 2S -0.00272 0.00603 -0.00279 0.01165 0.00116 101 2PX -0.00834 0.01540 -0.03668 0.02462 0.05038 102 2PY 0.00778 -0.01970 0.01374 -0.03343 -0.01041 103 2PZ -0.00733 0.01343 0.04980 0.03074 -0.05724 104 3S -0.00777 0.01737 -0.01030 0.04464 -0.00838 105 3PX -0.00647 0.01288 -0.03236 0.02008 0.03624 106 3PY 0.00565 -0.01460 0.01314 -0.02927 -0.00502 107 3PZ -0.00521 0.01054 0.03535 0.02523 -0.04584 108 4XX 0.00021 -0.00083 0.00111 -0.00185 -0.00052 109 4YY 0.00009 -0.00009 -0.00027 -0.00090 0.00104 110 4ZZ 0.00014 -0.00068 0.00025 -0.00133 0.00097 111 4XY -0.00006 0.00017 0.00107 0.00013 -0.00198 112 4XZ 0.00021 -0.00042 -0.00046 -0.00090 0.00053 113 4YZ -0.00003 -0.00001 -0.00203 -0.00032 0.00215 114 12 O 1S -0.00270 0.00604 -0.00179 -0.01109 -0.00263 115 2S 0.00753 -0.01592 0.00820 0.02504 0.00973 116 2PX 0.02529 -0.05228 0.03851 0.06073 0.04398 117 2PY 0.01467 -0.02538 0.03087 0.04289 0.02796 118 2PZ 0.02057 -0.03877 0.04693 0.05380 0.01082 119 3S 0.00159 -0.00253 -0.01529 0.06120 -0.00631 120 3PX 0.02071 -0.04400 0.03190 0.05171 0.04426 121 3PY 0.00710 -0.01222 0.01193 0.03593 0.01504 122 3PZ 0.01624 -0.03181 0.04437 0.04591 0.00445 123 4XX 0.00015 -0.00036 0.00208 -0.00187 0.00068 124 4YY 0.00062 -0.00111 0.00068 -0.00141 -0.00007 125 4ZZ 0.00015 -0.00053 0.00038 -0.00129 0.00155 126 4XY -0.00019 0.00020 -0.00159 -0.00080 -0.00243 127 4XZ -0.00002 0.00024 0.00033 -0.00132 0.00033 128 4YZ 0.00003 0.00016 -0.00215 -0.00051 -0.00044 129 13 C 1S -0.00029 0.00200 -0.00382 0.00065 0.00342 130 2S 0.00123 -0.00368 0.00704 -0.00054 -0.00571 131 2PX 0.00319 -0.01103 0.02346 -0.00191 -0.02198 132 2PY 0.00075 0.00059 0.00150 0.00080 0.00073 133 2PZ 0.00121 -0.00203 0.00943 0.00056 -0.00850 134 3S -0.00147 -0.00199 0.01835 -0.00508 -0.02858 135 3PX 0.00001 -0.00542 0.02448 -0.00134 -0.02347 136 3PY 0.00188 -0.00415 0.00622 0.00320 0.00421 137 3PZ -0.00148 0.00014 0.01985 0.00084 -0.02495 138 4XX 0.00017 -0.00047 0.00052 -0.00002 -0.00070 139 4YY 0.00008 0.00027 -0.00110 0.00005 0.00089 140 4ZZ 0.00019 0.00009 0.00040 0.00027 -0.00055 141 4XY 0.00005 -0.00009 0.00034 0.00010 -0.00008 142 4XZ 0.00025 -0.00064 0.00056 -0.00034 -0.00014 143 4YZ -0.00002 0.00002 -0.00023 -0.00011 0.00005 144 14 H 1S 0.00098 -0.00631 0.00688 -0.00109 -0.00547 145 2S 0.00536 -0.00675 -0.02813 -0.00325 0.04011 146 15 H 1S -0.00031 0.00231 -0.00056 0.00129 0.00006 147 2S -0.00015 0.00254 -0.00190 0.00201 0.00243 148 16 C 1S 0.00004 -0.00036 0.00020 -0.00058 -0.00074 149 2S 0.00024 0.00026 -0.00217 0.00108 0.00434 150 2PX 0.00001 0.00137 0.00908 0.00280 -0.01031 151 2PY -0.00017 -0.00040 -0.00102 0.00071 0.00217 152 2PZ -0.00100 0.00290 -0.01207 -0.00200 0.01055 153 3S -0.00218 0.00447 0.00184 0.00360 -0.00386 154 3PX 0.00017 0.00121 0.00786 0.00195 -0.01070 155 3PY 0.00066 0.00005 -0.00997 -0.00015 0.00873 156 3PZ -0.00121 0.00342 -0.01491 -0.00226 0.01193 157 4XX -0.00005 -0.00002 0.00056 -0.00033 -0.00131 158 4YY -0.00004 0.00005 -0.00072 0.00004 0.00096 159 4ZZ 0.00010 -0.00009 -0.00008 0.00011 0.00032 160 4XY 0.00002 0.00001 -0.00046 -0.00005 0.00063 161 4XZ 0.00021 -0.00051 0.00013 0.00003 0.00087 162 4YZ 0.00002 -0.00007 0.00001 0.00005 0.00005 163 17 H 1S -0.00019 0.00024 -0.00308 0.00041 0.00489 164 2S 0.00037 -0.00188 0.00683 -0.00135 -0.00367 165 18 C 1S -0.00025 0.00070 -0.00081 0.00019 0.00022 166 2S 0.00052 -0.00164 0.00162 0.00009 0.00102 167 2PX 0.00182 -0.00453 -0.00206 0.00179 0.01389 168 2PY -0.00013 0.00032 -0.00050 -0.00125 -0.00098 169 2PZ -0.00096 0.00135 0.00340 -0.00289 -0.01362 170 3S 0.00186 -0.00303 0.00312 -0.00004 -0.00421 171 3PX 0.00202 -0.00387 -0.00306 0.00116 0.01241 172 3PY -0.00071 0.00115 -0.00033 -0.00163 -0.00184 173 3PZ -0.00106 0.00188 0.00408 -0.00224 -0.01547 174 4XX 0.00001 0.00011 0.00023 0.00013 -0.00034 175 4YY 0.00003 -0.00009 0.00010 0.00013 0.00028 176 4ZZ -0.00009 0.00020 -0.00065 -0.00003 0.00063 177 4XY 0.00002 -0.00010 0.00063 0.00012 -0.00050 178 4XZ 0.00003 -0.00005 -0.00025 -0.00003 0.00046 179 4YZ -0.00003 0.00000 -0.00049 -0.00006 0.00046 180 19 H 1S -0.00015 0.00078 -0.00061 -0.00022 0.00026 181 2S 0.00002 0.00067 -0.00135 -0.00002 0.00155 182 20 C 1S 0.00011 0.00061 -0.00046 -0.00055 -0.00024 183 2S -0.00011 -0.00051 -0.00204 0.00017 0.00214 184 2PX -0.00092 0.00056 0.00238 -0.00031 -0.00642 185 2PY -0.00064 0.00066 -0.00368 -0.00156 0.00319 186 2PZ -0.00015 -0.00003 -0.00494 0.00051 0.00729 187 3S 0.00069 -0.00457 0.01400 0.00857 -0.00471 188 3PX 0.00062 -0.00229 0.00442 0.00179 -0.00082 189 3PY -0.00193 0.00310 0.00482 -0.00082 -0.00838 190 3PZ 0.00238 -0.00537 -0.00157 0.00382 0.01734 191 4XX 0.00020 -0.00027 0.00078 0.00000 -0.00057 192 4YY -0.00003 0.00013 -0.00054 -0.00003 0.00036 193 4ZZ -0.00012 0.00044 -0.00095 -0.00040 -0.00011 194 4XY 0.00007 -0.00018 0.00054 0.00011 -0.00047 195 4XZ 0.00001 -0.00017 -0.00030 -0.00014 0.00020 196 4YZ -0.00007 -0.00004 0.00000 -0.00002 0.00023 197 21 H 1S -0.00005 0.00007 -0.00053 0.00030 -0.00017 198 2S -0.00331 0.00733 -0.00382 -0.00585 -0.01158 199 22 C 1S -0.00022 0.00090 -0.00081 0.00000 -0.00028 200 2S 0.00087 -0.00200 0.00221 0.00118 0.00166 201 2PX -0.00002 -0.00026 -0.00952 -0.00133 0.01028 202 2PY -0.00019 0.00009 -0.00058 0.00045 0.00058 203 2PZ 0.00072 -0.00099 0.01145 0.00056 -0.01195 204 3S 0.00136 -0.00394 0.00213 -0.00105 0.00648 205 3PX -0.00006 -0.00051 -0.01064 -0.00269 0.01198 206 3PY -0.00128 0.00240 -0.00444 -0.00201 -0.00019 207 3PZ 0.00070 -0.00125 0.00981 0.00049 -0.00857 208 4XX 0.00000 0.00005 0.00002 0.00005 -0.00016 209 4YY 0.00010 -0.00016 0.00022 0.00019 0.00019 210 4ZZ 0.00001 0.00004 -0.00040 0.00015 0.00059 211 4XY 0.00006 -0.00013 -0.00026 0.00003 0.00075 212 4XZ 0.00010 -0.00026 0.00005 0.00014 0.00077 213 4YZ -0.00010 0.00016 -0.00010 -0.00018 -0.00051 214 23 H 1S 0.00012 -0.00041 -0.00023 0.00026 0.00200 215 2S -0.00062 0.00102 -0.00403 -0.00134 0.00233 81 82 83 84 85 81 3S 0.46783 82 3PX -0.04109 0.10016 83 3PY 0.01287 0.00446 0.06109 84 3PZ -0.01934 -0.03213 0.00221 0.11851 85 4XX -0.00228 -0.00089 -0.00229 0.00164 0.00077 86 4YY -0.00436 0.00159 0.00138 0.00107 -0.00023 87 4ZZ -0.00699 0.00080 -0.00101 -0.00145 0.00041 88 4XY -0.00363 -0.00134 -0.00024 -0.00702 -0.00005 89 4XZ 0.00916 0.00089 -0.00227 -0.00016 0.00021 90 4YZ -0.00244 -0.00704 -0.00017 0.00283 -0.00004 91 7 H 1S 0.03914 -0.02040 -0.01605 -0.01130 -0.00153 92 2S 0.07750 -0.03932 -0.01375 -0.01565 -0.00142 93 8 H 1S -0.00100 0.00232 0.00508 0.00373 0.00043 94 2S -0.02672 -0.00082 -0.00409 0.01024 0.00090 95 9 H 1S -0.04955 -0.00688 -0.01692 -0.00639 0.00097 96 2S -0.02141 -0.01551 -0.01493 -0.01092 0.00181 97 10 H 1S 0.11500 0.06569 -0.03412 0.04929 0.00343 98 2S 0.00756 0.05597 -0.02316 0.04020 0.00395 99 11 O 1S -0.00266 -0.00265 -0.00273 -0.00249 0.00019 100 2S 0.01453 0.00389 0.00852 0.00537 -0.00025 101 2PX 0.10146 -0.02363 0.07604 0.05373 -0.00033 102 2PY -0.08469 0.01691 -0.03861 -0.00736 0.00016 103 2PZ 0.09584 0.04283 0.07745 -0.04530 -0.00146 104 3S 0.00852 0.00452 0.01301 0.00174 -0.00152 105 3PX 0.07593 -0.02005 0.05446 0.03835 -0.00027 106 3PY -0.04885 0.01186 -0.02439 -0.00450 0.00042 107 3PZ 0.06625 0.03083 0.05460 -0.03395 -0.00127 108 4XX -0.00226 0.00065 -0.00142 -0.00059 0.00005 109 4YY 0.00434 -0.00105 0.00142 0.00060 0.00008 110 4ZZ -0.00094 0.00015 -0.00036 0.00051 0.00003 111 4XY -0.00317 0.00079 -0.00253 -0.00232 -0.00001 112 4XZ -0.00053 -0.00040 -0.00035 0.00045 0.00003 113 4YZ -0.00432 -0.00178 -0.00320 0.00212 0.00002 114 12 O 1S 0.00425 0.00577 -0.00008 0.00352 -0.00017 115 2S -0.02169 -0.00512 -0.00672 -0.00198 0.00020 116 2PX -0.22511 0.02071 -0.02889 0.02783 -0.00346 117 2PY -0.12407 0.06499 -0.02953 0.05115 -0.00335 118 2PZ -0.21198 0.05072 -0.03397 0.00287 0.00216 119 3S 0.00354 -0.02612 0.00875 -0.01697 -0.00027 120 3PX -0.16931 0.01694 -0.01683 0.02692 -0.00206 121 3PY -0.06861 0.03363 -0.01254 0.02880 -0.00220 122 3PZ -0.15313 0.04066 -0.01907 -0.00109 0.00112 123 4XX 0.00261 0.00018 0.00076 -0.00044 0.00008 124 4YY -0.00740 0.00399 -0.00271 0.00269 -0.00011 125 4ZZ 0.00038 -0.00060 0.00003 0.00037 0.00005 126 4XY -0.00496 -0.00081 -0.00268 -0.00104 -0.00027 127 4XZ 0.00067 -0.00006 -0.00021 0.00016 -0.00001 128 4YZ -0.00700 0.00052 -0.00316 0.00011 0.00018 129 13 C 1S -0.00191 -0.00065 -0.00014 0.00231 0.00024 130 2S 0.00073 0.00189 0.00079 -0.00360 -0.00043 131 2PX -0.00079 0.01174 0.00151 -0.01659 0.00012 132 2PY -0.02610 0.00880 -0.01165 0.00292 0.00018 133 2PZ -0.00656 0.00917 -0.00024 -0.00539 0.00039 134 3S 0.00420 0.00973 -0.00043 -0.01955 -0.00025 135 3PX -0.00147 0.01386 0.00061 -0.01588 -0.00028 136 3PY -0.02265 0.00735 -0.00594 0.00321 0.00017 137 3PZ -0.00448 0.01471 0.00041 -0.01548 -0.00042 138 4XX -0.00036 0.00043 0.00008 -0.00051 0.00003 139 4YY 0.00017 -0.00075 0.00003 0.00066 -0.00005 140 4ZZ -0.00021 0.00036 0.00003 -0.00030 0.00001 141 4XY 0.00018 -0.00011 0.00014 -0.00011 -0.00002 142 4XZ -0.00010 0.00005 0.00007 -0.00020 -0.00003 143 4YZ 0.00128 -0.00044 0.00043 -0.00011 0.00000 144 14 H 1S 0.00064 0.00247 0.00079 -0.00440 0.00013 145 2S 0.00090 -0.02049 -0.00057 0.02527 0.00076 146 15 H 1S -0.00224 0.00174 -0.00051 0.00094 0.00013 147 2S -0.00045 0.00079 -0.00088 0.00185 0.00048 148 16 C 1S 0.00350 -0.00079 0.00049 -0.00196 0.00014 149 2S -0.01065 0.00045 -0.00219 0.00539 -0.00020 150 2PX -0.00890 0.00492 -0.00536 -0.00536 -0.00015 151 2PY 0.00380 -0.00175 0.00275 0.00222 0.00008 152 2PZ -0.00512 -0.00320 -0.00697 0.00826 -0.00016 153 3S -0.00372 0.00197 -0.00023 0.00211 -0.00084 154 3PX -0.00580 0.00439 -0.00203 -0.00706 -0.00015 155 3PY 0.00732 -0.00707 0.00435 0.00608 0.00048 156 3PZ 0.00774 -0.00703 0.00019 0.00885 -0.00004 157 4XX 0.00138 0.00037 0.00023 -0.00126 0.00007 158 4YY 0.00021 -0.00070 0.00006 0.00078 -0.00003 159 4ZZ -0.00043 -0.00002 -0.00004 0.00026 0.00001 160 4XY -0.00015 -0.00024 0.00007 0.00038 0.00001 161 4XZ -0.00110 -0.00006 0.00002 0.00067 -0.00004 162 4YZ 0.00039 -0.00011 0.00018 0.00005 0.00000 163 17 H 1S -0.00299 -0.00189 -0.00084 0.00493 -0.00015 164 2S -0.00961 0.00439 -0.00536 -0.00324 -0.00031 165 18 C 1S 0.00234 -0.00101 0.00113 0.00030 0.00003 166 2S -0.00036 0.00103 0.00120 -0.00025 -0.00007 167 2PX -0.00960 -0.00380 0.00431 0.01109 -0.00049 168 2PY 0.00022 -0.00009 0.00097 0.00002 0.00018 169 2PZ 0.01315 0.00443 0.00213 -0.01197 0.00068 170 3S -0.00490 0.00389 0.00176 -0.00419 0.00024 171 3PX -0.01094 -0.00329 0.00235 0.00962 -0.00020 172 3PY 0.00656 -0.00066 0.00114 -0.00144 0.00001 173 3PZ 0.00979 0.00472 0.00028 -0.01237 0.00047 174 4XX 0.00002 0.00005 0.00001 -0.00015 0.00000 175 4YY -0.00024 -0.00001 -0.00003 0.00019 0.00000 176 4ZZ 0.00004 -0.00029 -0.00012 0.00044 0.00000 177 4XY 0.00010 0.00032 0.00027 -0.00048 0.00002 178 4XZ -0.00042 -0.00010 0.00001 0.00034 -0.00001 179 4YZ 0.00047 -0.00031 0.00026 0.00040 -0.00003 180 19 H 1S -0.00274 0.00009 -0.00233 0.00060 -0.00001 181 2S -0.00574 -0.00016 -0.00304 0.00173 0.00006 182 20 C 1S -0.00447 0.00235 -0.00081 0.00076 0.00030 183 2S 0.00919 -0.00619 0.00505 0.00007 -0.00043 184 2PX 0.01942 -0.00102 0.00497 -0.00685 -0.00017 185 2PY 0.01023 -0.00539 0.00090 0.00242 0.00032 186 2PZ 0.00947 -0.00873 0.00686 0.00323 -0.00061 187 3S -0.00443 0.00569 0.00605 -0.00252 -0.00130 188 3PX 0.00565 0.00245 0.00383 -0.00271 0.00026 189 3PY 0.01142 0.00230 0.00252 -0.00462 -0.00012 190 3PZ -0.01309 -0.00385 0.00153 0.01043 -0.00009 191 4XX -0.00132 0.00083 -0.00031 -0.00051 0.00015 192 4YY 0.00003 -0.00039 0.00001 0.00028 -0.00009 193 4ZZ 0.00102 -0.00054 -0.00036 0.00007 -0.00002 194 4XY 0.00021 0.00020 0.00009 -0.00034 -0.00001 195 4XZ -0.00001 -0.00025 0.00028 0.00036 -0.00006 196 4YZ 0.00040 -0.00019 0.00028 0.00009 0.00001 197 21 H 1S 0.00123 -0.00107 0.00224 -0.00083 -0.00057 198 2S 0.01886 -0.00201 0.00172 -0.00774 -0.00029 199 22 C 1S -0.00077 0.00039 -0.00196 0.00037 -0.00005 200 2S -0.00601 0.00175 0.00012 0.00155 0.00016 201 2PX -0.00515 -0.00501 -0.00207 0.01054 -0.00047 202 2PY 0.00424 -0.00098 -0.00049 -0.00087 -0.00028 203 2PZ -0.00737 0.00791 -0.00344 -0.01019 0.00085 204 3S -0.00406 0.00038 -0.00021 0.00247 0.00068 205 3PX -0.00039 -0.00667 -0.00069 0.00963 -0.00027 206 3PY 0.01023 -0.00394 0.00011 -0.00043 -0.00026 207 3PZ -0.00331 0.00608 -0.00140 -0.00832 0.00083 208 4XX 0.00038 -0.00002 -0.00001 -0.00010 0.00000 209 4YY -0.00028 0.00019 0.00023 0.00007 -0.00001 210 4ZZ -0.00003 -0.00035 0.00022 0.00040 0.00000 211 4XY -0.00007 -0.00035 0.00024 0.00056 -0.00002 212 4XZ -0.00045 -0.00014 0.00033 0.00048 0.00001 213 4YZ 0.00098 0.00000 0.00016 -0.00045 0.00003 214 23 H 1S 0.00228 -0.00089 0.00293 0.00119 0.00004 215 2S 0.00784 -0.00374 0.00289 0.00127 -0.00001 86 87 88 89 90 86 4YY 0.00077 87 4ZZ -0.00008 0.00068 88 4XY 0.00002 0.00007 0.00134 89 4XZ -0.00032 -0.00002 -0.00018 0.00063 90 4YZ 0.00002 0.00006 0.00052 -0.00015 0.00105 91 7 H 1S 0.00084 -0.00049 0.00105 -0.00104 0.00096 92 2S -0.00035 -0.00060 0.00164 -0.00060 0.00200 93 8 H 1S -0.00004 0.00002 -0.00076 0.00007 -0.00055 94 2S 0.00003 0.00018 -0.00236 0.00037 -0.00123 95 9 H 1S 0.00158 0.00107 0.00802 0.00008 0.00576 96 2S -0.00105 0.00170 0.00787 0.00056 0.00558 97 10 H 1S -0.00271 -0.00090 -0.01118 0.00781 -0.00850 98 2S -0.00247 0.00118 -0.00994 0.00490 -0.00750 99 11 O 1S 0.00023 0.00014 0.00004 0.00010 -0.00004 100 2S -0.00033 -0.00014 0.00010 -0.00030 0.00032 101 2PX 0.00031 -0.00138 0.00192 -0.00032 0.00296 102 2PY 0.00095 -0.00003 -0.00149 0.00070 -0.00169 103 2PZ 0.00010 -0.00022 0.00269 0.00031 0.00014 104 3S 0.00031 -0.00118 -0.00085 -0.00046 -0.00039 105 3PX 0.00010 -0.00108 0.00171 -0.00037 0.00275 106 3PY 0.00038 0.00029 -0.00072 0.00049 -0.00100 107 3PZ 0.00001 -0.00015 0.00243 0.00017 0.00002 108 4XX -0.00001 0.00005 0.00008 0.00002 0.00001 109 4YY -0.00007 0.00007 0.00005 -0.00002 0.00004 110 4ZZ 0.00000 0.00003 0.00001 0.00001 0.00005 111 4XY -0.00006 0.00003 0.00005 0.00000 0.00004 112 4XZ -0.00001 0.00002 0.00002 0.00001 0.00002 113 4YZ -0.00003 -0.00001 0.00004 -0.00003 0.00002 114 12 O 1S -0.00116 -0.00023 -0.00032 0.00005 -0.00036 115 2S 0.00225 0.00064 0.00043 -0.00055 0.00069 116 2PX 0.00335 0.00240 -0.00346 0.00003 0.00619 117 2PY 0.00816 0.00087 0.00351 -0.00276 0.00512 118 2PZ 0.00486 -0.00470 0.00642 -0.00256 -0.00479 119 3S 0.00149 -0.00050 -0.00011 -0.00060 -0.00032 120 3PX 0.00264 0.00152 -0.00287 -0.00031 0.00400 121 3PY 0.00461 0.00018 0.00172 -0.00174 0.00281 122 3PZ 0.00336 -0.00276 0.00397 -0.00173 -0.00364 123 4XX -0.00015 0.00000 -0.00013 0.00000 -0.00020 124 4YY 0.00038 0.00017 0.00033 0.00000 0.00046 125 4ZZ -0.00009 -0.00002 -0.00009 -0.00002 -0.00008 126 4XY 0.00005 0.00014 -0.00002 0.00008 0.00043 127 4XZ -0.00005 0.00005 -0.00008 0.00005 0.00003 128 4YZ 0.00021 -0.00036 0.00050 -0.00012 -0.00014 129 13 C 1S 0.00027 0.00012 -0.00007 0.00007 0.00013 130 2S -0.00037 0.00021 0.00012 -0.00010 -0.00024 131 2PX -0.00102 0.00019 0.00039 -0.00127 -0.00088 132 2PY -0.00001 0.00026 -0.00009 0.00015 -0.00014 133 2PZ -0.00003 -0.00027 0.00035 -0.00038 -0.00040 134 3S -0.00058 0.00029 0.00066 0.00007 -0.00126 135 3PX -0.00037 0.00035 0.00056 -0.00049 -0.00084 136 3PY 0.00021 0.00020 -0.00042 0.00004 -0.00031 137 3PZ 0.00000 0.00033 0.00083 0.00020 -0.00109 138 4XX -0.00004 -0.00001 0.00002 -0.00006 -0.00003 139 4YY 0.00002 0.00003 -0.00003 0.00004 0.00004 140 4ZZ 0.00002 -0.00002 0.00003 0.00002 -0.00001 141 4XY 0.00000 0.00004 -0.00003 0.00002 -0.00001 142 4XZ -0.00006 0.00006 -0.00001 -0.00004 -0.00002 143 4YZ 0.00000 -0.00004 0.00002 -0.00003 0.00001 144 14 H 1S -0.00075 -0.00005 -0.00005 -0.00091 -0.00021 145 2S -0.00066 -0.00041 -0.00139 -0.00102 0.00159 146 15 H 1S 0.00029 -0.00029 0.00014 0.00023 0.00002 147 2S 0.00042 -0.00061 0.00004 -0.00003 0.00026 148 16 C 1S 0.00001 -0.00011 -0.00005 -0.00009 -0.00002 149 2S -0.00010 0.00030 -0.00012 0.00022 0.00001 150 2PX -0.00003 0.00059 -0.00002 0.00062 -0.00022 151 2PY 0.00005 -0.00033 0.00017 -0.00036 -0.00010 152 2PZ 0.00018 -0.00027 0.00001 -0.00013 0.00034 153 3S 0.00011 0.00037 0.00067 0.00030 -0.00006 154 3PX -0.00016 0.00060 0.00013 0.00055 -0.00010 155 3PY -0.00025 -0.00024 -0.00014 -0.00014 0.00034 156 3PZ -0.00006 -0.00030 0.00010 -0.00019 0.00082 157 4XX -0.00001 -0.00007 0.00004 -0.00007 -0.00001 158 4YY 0.00000 0.00001 -0.00002 0.00002 0.00001 159 4ZZ 0.00000 0.00002 -0.00004 0.00003 -0.00001 160 4XY 0.00001 0.00000 -0.00001 0.00001 0.00001 161 4XZ -0.00003 0.00005 -0.00004 0.00001 -0.00002 162 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 163 17 H 1S 0.00003 -0.00001 0.00000 -0.00004 -0.00002 164 2S 0.00018 0.00007 -0.00024 0.00000 -0.00063 165 18 C 1S 0.00009 -0.00002 -0.00001 0.00004 -0.00004 166 2S -0.00008 0.00004 0.00002 -0.00012 0.00005 167 2PX -0.00028 0.00080 -0.00065 0.00058 0.00012 168 2PY -0.00001 -0.00013 0.00003 -0.00011 -0.00010 169 2PZ 0.00006 -0.00097 0.00071 -0.00103 -0.00028 170 3S -0.00038 0.00034 -0.00003 0.00005 0.00027 171 3PX -0.00032 0.00079 -0.00069 0.00065 0.00023 172 3PY 0.00003 -0.00026 0.00026 -0.00024 0.00001 173 3PZ -0.00002 -0.00057 0.00057 -0.00062 -0.00009 174 4XX 0.00000 0.00001 0.00000 0.00002 -0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00001 -0.00002 -0.00001 0.00000 0.00002 177 4XY 0.00000 -0.00002 0.00000 -0.00002 -0.00003 178 4XZ -0.00001 0.00002 0.00000 0.00002 0.00002 179 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00003 180 19 H 1S 0.00003 0.00008 -0.00002 0.00014 0.00006 181 2S -0.00001 0.00020 -0.00019 0.00029 0.00004 182 20 C 1S 0.00003 0.00013 0.00006 -0.00001 -0.00016 183 2S -0.00001 0.00002 -0.00019 0.00006 0.00035 184 2PX 0.00026 -0.00094 0.00049 -0.00062 0.00001 185 2PY -0.00002 -0.00044 0.00025 0.00003 -0.00020 186 2PZ 0.00000 0.00072 -0.00062 0.00056 0.00030 187 3S 0.00049 0.00076 -0.00035 0.00023 0.00044 188 3PX 0.00024 -0.00086 0.00049 -0.00057 -0.00051 189 3PY -0.00010 0.00005 0.00044 0.00023 -0.00055 190 3PZ 0.00022 0.00045 -0.00082 0.00025 0.00027 191 4XX -0.00002 -0.00007 0.00004 -0.00003 -0.00008 192 4YY 0.00000 0.00006 -0.00004 0.00004 0.00006 193 4ZZ 0.00001 -0.00004 0.00003 -0.00002 0.00004 194 4XY 0.00000 -0.00001 0.00001 -0.00003 -0.00002 195 4XZ -0.00005 0.00007 -0.00001 0.00003 0.00004 196 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 197 21 H 1S 0.00002 0.00038 -0.00026 0.00011 0.00036 198 2S -0.00041 0.00020 0.00044 0.00032 -0.00047 199 22 C 1S 0.00008 0.00001 -0.00001 -0.00006 0.00005 200 2S -0.00018 0.00016 -0.00003 0.00011 -0.00006 201 2PX -0.00025 0.00037 -0.00005 0.00031 0.00056 202 2PY 0.00007 0.00001 0.00006 -0.00005 0.00019 203 2PZ -0.00002 -0.00015 0.00010 -0.00029 -0.00072 204 3S 0.00001 -0.00065 0.00022 -0.00053 -0.00052 205 3PX -0.00010 0.00001 -0.00001 0.00003 0.00047 206 3PY 0.00005 -0.00014 0.00012 -0.00010 0.00026 207 3PZ 0.00006 -0.00044 0.00020 -0.00039 -0.00087 208 4XX 0.00001 -0.00004 0.00001 -0.00003 0.00000 209 4YY -0.00001 0.00002 -0.00001 0.00001 0.00001 210 4ZZ 0.00000 0.00002 -0.00003 0.00003 0.00001 211 4XY -0.00001 0.00003 -0.00003 0.00004 0.00001 212 4XZ -0.00001 0.00002 -0.00003 0.00003 -0.00001 213 4YZ 0.00001 -0.00006 0.00004 -0.00004 0.00000 214 23 H 1S 0.00000 -0.00006 -0.00007 0.00005 -0.00004 215 2S 0.00005 -0.00019 0.00002 -0.00003 0.00007 91 92 93 94 95 91 7 H 1S 0.21486 92 2S 0.15501 0.13494 93 8 H 1S -0.02269 -0.02486 0.21486 94 2S -0.02486 -0.02733 0.15501 0.13494 95 9 H 1S 0.00187 0.00819 -0.01126 -0.01955 0.21460 96 2S 0.00771 0.02121 -0.02021 -0.03230 0.15568 97 10 H 1S -0.01126 -0.01955 0.00187 0.00819 -0.02309 98 2S -0.02021 -0.03230 0.00771 0.02121 -0.02565 99 11 O 1S 0.00150 0.00197 0.00322 -0.00374 0.00337 100 2S -0.00266 -0.00367 -0.00599 0.00644 -0.00650 101 2PX 0.01786 0.02953 0.00371 -0.03611 -0.01146 102 2PY 0.00895 0.01437 0.01751 0.04850 0.01588 103 2PZ -0.00176 0.00710 0.02491 -0.02443 -0.01504 104 3S -0.01184 -0.00992 -0.02191 0.00405 -0.02321 105 3PX 0.01733 0.02632 0.00067 -0.03033 -0.00651 106 3PY 0.00826 0.01030 0.01529 0.03147 0.01368 107 3PZ -0.00041 0.00668 0.01722 -0.01855 -0.00974 108 4XX 0.00060 0.00046 0.00098 0.00100 0.00169 109 4YY 0.00020 -0.00006 -0.00053 -0.00280 -0.00065 110 4ZZ 0.00033 0.00030 0.00148 0.00123 0.00085 111 4XY -0.00003 -0.00009 -0.00128 -0.00069 0.00149 112 4XZ 0.00005 0.00013 0.00073 0.00057 0.00078 113 4YZ 0.00035 0.00021 -0.00166 0.00003 0.00147 114 12 O 1S 0.00322 -0.00374 0.00150 0.00197 0.00163 115 2S -0.00599 0.00644 -0.00266 -0.00367 -0.00307 116 2PX 0.00371 -0.03611 0.01786 0.02953 -0.01278 117 2PY -0.01751 -0.04849 -0.00895 -0.01438 -0.01251 118 2PZ 0.02491 -0.02443 -0.00176 0.00710 -0.00860 119 3S -0.02191 0.00405 -0.01184 -0.00992 -0.01181 120 3PX 0.00066 -0.03033 0.01733 0.02631 -0.01307 121 3PY -0.01529 -0.03147 -0.00826 -0.01030 -0.01111 122 3PZ 0.01722 -0.01855 -0.00040 0.00668 -0.00911 123 4XX 0.00098 0.00100 0.00060 0.00046 0.00044 124 4YY -0.00053 -0.00280 0.00020 -0.00006 0.00016 125 4ZZ 0.00148 0.00123 0.00033 0.00030 0.00046 126 4XY 0.00128 0.00069 0.00003 0.00009 0.00019 127 4XZ 0.00073 0.00057 0.00005 0.00013 0.00007 128 4YZ 0.00166 -0.00003 -0.00035 -0.00021 0.00015 129 13 C 1S -0.00113 -0.00241 -0.00113 -0.00241 -0.00019 130 2S 0.00335 0.00805 0.00335 0.00805 0.00030 131 2PX 0.00228 0.00251 0.00228 0.00251 -0.00036 132 2PY -0.00511 -0.01354 0.00511 0.01354 -0.00094 133 2PZ -0.00298 -0.00933 -0.00298 -0.00932 -0.00011 134 3S 0.00877 0.01371 0.00877 0.01371 0.00082 135 3PX -0.00704 -0.00572 -0.00704 -0.00572 0.00106 136 3PY -0.00947 -0.01513 0.00947 0.01513 -0.00244 137 3PZ -0.00309 -0.00551 -0.00308 -0.00550 0.00050 138 4XX 0.00042 -0.00005 0.00042 -0.00005 -0.00015 139 4YY 0.00038 0.00050 0.00038 0.00050 -0.00008 140 4ZZ -0.00044 -0.00044 -0.00044 -0.00044 -0.00008 141 4XY 0.00122 0.00102 -0.00122 -0.00102 -0.00013 142 4XZ 0.00082 0.00082 0.00082 0.00082 0.00010 143 4YZ -0.00082 -0.00042 0.00082 0.00042 0.00009 144 14 H 1S 0.00340 0.00371 0.00340 0.00371 -0.00051 145 2S 0.00971 0.00837 0.00971 0.00837 -0.00080 146 15 H 1S -0.00370 -0.00492 -0.00370 -0.00492 -0.00003 147 2S -0.00752 -0.00937 -0.00752 -0.00937 -0.00052 148 16 C 1S -0.00158 -0.00255 0.00454 0.00361 0.00024 149 2S 0.00449 0.00427 -0.01158 -0.00775 -0.00040 150 2PX 0.01094 0.00741 -0.00920 0.00274 -0.00237 151 2PY -0.00486 -0.00758 -0.00213 -0.00487 -0.00035 152 2PZ -0.01166 -0.01514 0.02062 0.02496 0.00134 153 3S 0.00849 0.01079 -0.02326 -0.02171 0.00006 154 3PX 0.01954 0.01494 -0.01705 -0.00906 -0.00064 155 3PY 0.00611 0.00417 0.00469 0.00254 -0.00098 156 3PZ -0.00675 -0.00641 0.00976 0.00714 0.00285 157 4XX 0.00074 0.00049 0.00033 -0.00076 0.00013 158 4YY -0.00014 -0.00004 -0.00073 0.00007 -0.00004 159 4ZZ -0.00037 -0.00034 0.00131 0.00150 -0.00028 160 4XY 0.00019 0.00006 0.00029 -0.00016 0.00003 161 4XZ -0.00003 0.00019 -0.00186 -0.00083 -0.00004 162 4YZ -0.00042 -0.00040 -0.00093 -0.00113 -0.00009 163 17 H 1S -0.00282 -0.00468 -0.00481 -0.00254 -0.00041 164 2S -0.01312 -0.01380 -0.00048 0.00457 -0.00048 165 18 C 1S 0.00016 0.00039 0.00212 0.00231 -0.00042 166 2S 0.00034 0.00086 -0.00922 -0.00892 0.00085 167 2PX -0.00324 0.00562 -0.02167 -0.01856 -0.00067 168 2PY 0.00188 0.00394 -0.00236 0.00046 0.00069 169 2PZ 0.00629 -0.00037 0.01493 -0.00589 0.00119 170 3S 0.00470 -0.00011 -0.00227 -0.00157 0.00143 171 3PX -0.00228 0.00139 -0.01022 -0.00360 -0.00074 172 3PY 0.00306 0.00489 -0.00446 -0.00610 0.00125 173 3PZ 0.00661 0.00044 0.01230 0.00098 0.00130 174 4XX 0.00074 0.00083 -0.00079 -0.00053 -0.00010 175 4YY -0.00036 -0.00052 -0.00044 -0.00019 0.00005 176 4ZZ -0.00004 -0.00005 0.00073 0.00068 0.00006 177 4XY 0.00096 0.00074 -0.00010 -0.00090 -0.00017 178 4XZ 0.00003 0.00021 -0.00089 -0.00043 0.00021 179 4YZ -0.00088 -0.00007 -0.00038 -0.00059 0.00019 180 19 H 1S -0.00021 -0.00089 -0.00175 0.00671 0.00056 181 2S -0.00080 -0.00265 0.00356 0.01216 -0.00035 182 20 C 1S 0.00454 0.00361 -0.00158 -0.00255 -0.00010 183 2S -0.01158 -0.00775 0.00449 0.00427 0.00050 184 2PX -0.00920 0.00274 0.01094 0.00741 0.00128 185 2PY 0.00213 0.00487 0.00486 0.00757 0.00069 186 2PZ 0.02062 0.02497 -0.01166 -0.01514 -0.00120 187 3S -0.02326 -0.02171 0.00849 0.01079 -0.00134 188 3PX -0.01705 -0.00906 0.01953 0.01494 0.00040 189 3PY -0.00468 -0.00254 -0.00611 -0.00417 0.00146 190 3PZ 0.00976 0.00714 -0.00674 -0.00641 -0.00242 191 4XX 0.00033 -0.00076 0.00074 0.00049 -0.00021 192 4YY -0.00073 0.00007 -0.00014 -0.00004 0.00005 193 4ZZ 0.00131 0.00150 -0.00037 -0.00034 0.00015 194 4XY -0.00029 0.00016 -0.00019 -0.00006 -0.00003 195 4XZ -0.00186 -0.00083 -0.00003 0.00019 0.00023 196 4YZ 0.00093 0.00113 0.00042 0.00040 0.00002 197 21 H 1S -0.00481 -0.00254 -0.00282 -0.00468 0.00005 198 2S -0.00048 0.00457 -0.01312 -0.01380 0.00270 199 22 C 1S 0.00212 0.00231 0.00016 0.00039 0.00007 200 2S -0.00922 -0.00892 0.00034 0.00086 0.00008 201 2PX -0.02167 -0.01857 -0.00325 0.00562 0.00307 202 2PY 0.00236 -0.00046 -0.00188 -0.00394 0.00006 203 2PZ 0.01493 -0.00588 0.00629 -0.00037 -0.00332 204 3S -0.00228 -0.00157 0.00470 -0.00012 -0.00093 205 3PX -0.01022 -0.00360 -0.00228 0.00139 0.00268 206 3PY 0.00446 0.00610 -0.00306 -0.00489 0.00070 207 3PZ 0.01230 0.00099 0.00661 0.00044 -0.00307 208 4XX -0.00079 -0.00053 0.00074 0.00083 0.00003 209 4YY -0.00044 -0.00019 -0.00036 -0.00052 0.00004 210 4ZZ 0.00073 0.00068 -0.00004 -0.00005 -0.00004 211 4XY 0.00010 0.00090 -0.00096 -0.00074 -0.00005 212 4XZ -0.00089 -0.00043 0.00003 0.00021 0.00001 213 4YZ 0.00038 0.00059 0.00088 0.00007 0.00011 214 23 H 1S -0.00175 0.00671 -0.00021 -0.00089 0.00015 215 2S 0.00356 0.01216 -0.00080 -0.00265 0.00077 96 97 98 99 100 96 2S 0.13803 97 10 H 1S -0.02565 0.21460 98 2S -0.03016 0.15568 0.13803 99 11 O 1S -0.00418 0.00163 0.00255 2.07880 100 2S 0.00679 -0.00307 -0.00556 -0.18258 0.50275 101 2PX 0.04156 -0.01278 -0.02786 -0.00357 0.01038 102 2PY 0.05049 0.01251 0.02161 -0.04157 0.08231 103 2PZ 0.01744 -0.00860 -0.01566 0.00243 -0.00715 104 3S 0.00404 -0.01181 -0.00993 -0.24637 0.60155 105 3PX 0.03275 -0.01307 -0.02501 -0.00268 0.00714 106 3PY 0.03116 0.01111 0.01538 -0.03430 0.06275 107 3PZ 0.01583 -0.00911 -0.01457 0.00175 -0.00445 108 4XX 0.00147 0.00044 0.00038 -0.01192 -0.01061 109 4YY -0.00314 0.00016 -0.00034 -0.01047 -0.01115 110 4ZZ 0.00111 0.00046 0.00036 -0.01282 -0.00868 111 4XY 0.00001 -0.00019 -0.00004 0.00025 -0.00042 112 4XZ 0.00059 0.00007 0.00011 0.00138 -0.00298 113 4YZ 0.00098 -0.00015 -0.00025 -0.00030 0.00059 114 12 O 1S 0.00255 0.00337 -0.00418 0.00020 -0.00032 115 2S -0.00556 -0.00650 0.00679 -0.00032 0.00228 116 2PX -0.02786 -0.01146 0.04155 0.00016 -0.00033 117 2PY -0.02161 -0.01588 -0.05049 -0.00018 0.00436 118 2PZ -0.01565 -0.01504 0.01744 -0.00018 -0.00012 119 3S -0.00993 -0.02321 0.00405 -0.00117 -0.00212 120 3PX -0.02501 -0.00651 0.03275 0.00011 0.00005 121 3PY -0.01538 -0.01367 -0.03116 -0.00024 0.00142 122 3PZ -0.01457 -0.00974 0.01583 -0.00012 -0.00021 123 4XX 0.00038 0.00169 0.00147 0.00004 0.00027 124 4YY -0.00034 -0.00065 -0.00314 0.00012 0.00025 125 4ZZ 0.00036 0.00085 0.00111 0.00003 0.00030 126 4XY 0.00004 -0.00149 -0.00001 -0.00001 0.00005 127 4XZ 0.00011 0.00078 0.00059 0.00001 0.00002 128 4YZ 0.00025 -0.00147 -0.00098 0.00002 -0.00003 129 13 C 1S -0.00044 -0.00019 -0.00044 0.00002 -0.00060 130 2S 0.00096 0.00030 0.00096 -0.00031 0.00194 131 2PX 0.00188 -0.00036 0.00188 0.00003 0.00184 132 2PY -0.00002 0.00094 0.00002 -0.00051 0.00279 133 2PZ -0.00018 -0.00011 -0.00018 -0.00004 -0.00176 134 3S 0.00144 0.00081 0.00144 0.00118 -0.00353 135 3PX 0.00127 0.00106 0.00127 0.00101 -0.00106 136 3PY -0.00409 0.00244 0.00409 -0.00026 0.00048 137 3PZ 0.00094 0.00050 0.00094 -0.00068 0.00031 138 4XX 0.00002 -0.00015 0.00002 -0.00006 0.00010 139 4YY -0.00005 -0.00008 -0.00005 -0.00001 0.00001 140 4ZZ -0.00006 -0.00008 -0.00006 -0.00003 0.00000 141 4XY -0.00030 0.00013 0.00030 0.00007 -0.00022 142 4XZ 0.00027 0.00010 0.00027 0.00002 0.00008 143 4YZ 0.00015 -0.00009 -0.00015 0.00000 -0.00002 144 14 H 1S 0.00086 -0.00051 0.00086 -0.00019 0.00137 145 2S 0.00062 -0.00080 0.00062 -0.00068 0.00266 146 15 H 1S -0.00088 -0.00003 -0.00088 -0.00005 -0.00116 147 2S -0.00214 -0.00053 -0.00214 0.00025 -0.00140 148 16 C 1S -0.00025 -0.00010 -0.00006 -0.00019 0.00108 149 2S 0.00095 0.00050 0.00073 0.00028 -0.00053 150 2PX -0.00526 0.00128 0.00297 0.00148 -0.00084 151 2PY 0.00077 -0.00069 -0.00146 0.00181 -0.00452 152 2PZ 0.00440 -0.00120 -0.00545 0.00029 0.00116 153 3S 0.00211 -0.00134 -0.00305 0.00539 -0.00708 154 3PX -0.00180 0.00040 0.00267 -0.00134 0.00499 155 3PY 0.00112 -0.00147 -0.00138 0.00307 -0.00752 156 3PZ 0.00735 -0.00242 -0.00654 0.00104 -0.00132 157 4XX 0.00030 -0.00021 -0.00043 0.00007 -0.00037 158 4YY 0.00003 0.00005 0.00007 0.00003 -0.00018 159 4ZZ -0.00060 0.00015 0.00040 -0.00012 -0.00002 160 4XY 0.00005 0.00003 0.00009 0.00010 -0.00039 161 4XZ 0.00008 0.00023 0.00049 -0.00007 0.00006 162 4YZ -0.00011 -0.00002 0.00000 0.00004 -0.00017 163 17 H 1S 0.00048 0.00005 -0.00057 0.00173 -0.00341 164 2S -0.00307 0.00270 0.00357 -0.00515 0.01047 165 18 C 1S -0.00134 0.00007 0.00002 0.00025 -0.00036 166 2S 0.00231 0.00008 0.00041 -0.00009 -0.00045 167 2PX -0.00091 0.00307 0.00819 -0.00096 0.00029 168 2PY 0.00085 -0.00006 -0.00090 -0.00059 0.00085 169 2PZ 0.00263 -0.00332 -0.00690 -0.00014 -0.00063 170 3S 0.00218 -0.00093 0.00148 -0.00406 0.00739 171 3PX -0.00146 0.00268 0.00745 -0.00162 0.00228 172 3PY 0.00314 -0.00070 -0.00262 0.00052 -0.00115 173 3PZ 0.00230 -0.00307 -0.00580 -0.00124 0.00255 174 4XX -0.00025 0.00003 0.00008 0.00007 -0.00009 175 4YY 0.00014 0.00004 0.00005 0.00005 -0.00002 176 4ZZ 0.00017 -0.00004 -0.00023 0.00005 0.00002 177 4XY -0.00035 0.00005 0.00015 0.00000 -0.00001 178 4XZ 0.00043 0.00001 0.00000 -0.00008 0.00019 179 4YZ 0.00043 -0.00011 -0.00021 -0.00004 0.00005 180 19 H 1S 0.00078 0.00015 -0.00053 -0.00006 0.00077 181 2S -0.00121 0.00077 0.00101 -0.00032 0.00153 182 20 C 1S -0.00006 0.00024 -0.00025 -0.00011 0.00048 183 2S 0.00073 -0.00040 0.00095 0.00021 -0.00094 184 2PX 0.00297 -0.00237 -0.00526 0.00057 -0.00105 185 2PY 0.00146 0.00035 -0.00077 0.00070 -0.00114 186 2PZ -0.00545 0.00134 0.00440 -0.00022 0.00031 187 3S -0.00305 0.00006 0.00211 -0.00056 0.00135 188 3PX 0.00267 -0.00064 -0.00180 0.00044 -0.00154 189 3PY 0.00138 0.00098 -0.00112 -0.00039 0.00156 190 3PZ -0.00654 0.00285 0.00736 -0.00027 0.00028 191 4XX -0.00043 0.00013 0.00030 -0.00002 0.00003 192 4YY 0.00007 -0.00004 0.00003 -0.00008 0.00014 193 4ZZ 0.00040 -0.00028 -0.00060 0.00005 -0.00020 194 4XY -0.00009 -0.00003 -0.00005 -0.00004 0.00013 195 4XZ 0.00049 -0.00004 0.00008 -0.00004 0.00013 196 4YZ 0.00000 0.00009 0.00011 0.00003 -0.00004 197 21 H 1S -0.00057 -0.00041 0.00049 -0.00043 0.00065 198 2S 0.00357 -0.00048 -0.00307 -0.00068 0.00134 199 22 C 1S 0.00002 -0.00042 -0.00134 -0.00015 0.00032 200 2S 0.00041 0.00085 0.00231 -0.00007 0.00015 201 2PX 0.00818 -0.00067 -0.00091 -0.00008 -0.00053 202 2PY 0.00090 -0.00069 -0.00084 0.00050 -0.00098 203 2PZ -0.00690 0.00119 0.00263 0.00015 -0.00003 204 3S 0.00148 0.00143 0.00218 0.00272 -0.00646 205 3PX 0.00745 -0.00074 -0.00146 0.00102 -0.00309 206 3PY 0.00262 -0.00125 -0.00314 0.00164 -0.00369 207 3PZ -0.00580 0.00130 0.00230 0.00114 -0.00254 208 4XX 0.00008 -0.00010 -0.00025 0.00000 0.00000 209 4YY 0.00005 0.00005 0.00014 -0.00003 0.00004 210 4ZZ -0.00023 0.00006 0.00017 -0.00006 0.00015 211 4XY -0.00015 0.00017 0.00035 -0.00003 0.00002 212 4XZ 0.00000 0.00021 0.00043 0.00001 -0.00006 213 4YZ 0.00021 -0.00019 -0.00043 0.00002 -0.00007 214 23 H 1S -0.00053 0.00056 0.00078 -0.00014 0.00025 215 2S 0.00101 -0.00035 -0.00121 0.00042 -0.00126 101 102 103 104 105 101 2PX 0.73999 102 2PY -0.00376 0.60252 103 2PZ 0.13056 -0.01038 0.64455 104 3S 0.00765 0.24764 -0.00319 0.77263 105 3PX 0.51016 -0.01083 0.10125 0.00250 0.35395 106 3PY -0.00636 0.32613 -0.00603 0.15099 -0.00877 107 3PZ 0.10109 -0.00262 0.43484 -0.00018 0.07726 108 4XX -0.00380 0.00523 -0.00172 -0.01144 -0.00260 109 4YY 0.00242 -0.04179 -0.00167 -0.02406 0.00216 110 4ZZ 0.00166 0.00526 0.00344 -0.00899 0.00112 111 4XY -0.03419 -0.00195 -0.00065 -0.00087 -0.02286 112 4XZ 0.00253 -0.00020 -0.00305 -0.00380 0.00166 113 4YZ -0.00080 0.00173 -0.03363 0.00070 -0.00099 114 12 O 1S 0.00016 0.00018 -0.00018 -0.00117 0.00011 115 2S -0.00033 -0.00436 -0.00012 -0.00212 0.00005 116 2PX 0.02790 -0.00395 -0.02911 -0.00117 0.01994 117 2PY 0.00394 -0.00082 -0.00668 -0.01440 0.00382 118 2PZ -0.02911 0.00669 0.04769 0.00193 -0.02407 119 3S -0.00117 0.01440 0.00193 0.01365 -0.00165 120 3PX 0.01994 -0.00382 -0.02407 -0.00164 0.01414 121 3PY 0.00247 0.00372 -0.00434 -0.00406 0.00209 122 3PZ -0.02419 0.00503 0.03577 0.00233 -0.01994 123 4XX -0.00022 -0.00118 0.00010 -0.00017 -0.00015 124 4YY 0.00018 -0.00057 -0.00047 -0.00175 0.00025 125 4ZZ 0.00007 -0.00140 -0.00020 -0.00008 0.00007 126 4XY 0.00083 -0.00035 -0.00110 0.00008 0.00069 127 4XZ 0.00031 0.00009 -0.00042 -0.00013 0.00025 128 4YZ -0.00100 0.00031 0.00152 -0.00016 -0.00079 129 13 C 1S 0.00295 -0.00001 -0.00211 0.00226 0.00208 130 2S -0.00604 -0.00029 0.00706 -0.00379 -0.00483 131 2PX -0.00181 -0.00218 0.00294 -0.00829 -0.00142 132 2PY -0.00144 -0.00248 -0.01135 -0.00618 -0.00211 133 2PZ 0.00792 -0.00139 -0.00489 0.00941 0.00602 134 3S -0.01871 0.01076 0.00591 -0.00825 -0.01377 135 3PX 0.00820 -0.00831 -0.00270 -0.00730 0.00467 136 3PY -0.00826 0.00497 -0.00781 -0.00281 -0.00693 137 3PZ -0.00733 0.00016 0.01423 0.00687 -0.00647 138 4XX -0.00027 0.00009 0.00071 0.00035 -0.00015 139 4YY -0.00035 0.00020 0.00033 -0.00029 -0.00033 140 4ZZ 0.00120 0.00009 -0.00055 0.00045 0.00087 141 4XY 0.00145 -0.00029 -0.00176 -0.00021 0.00110 142 4XZ -0.00167 0.00002 0.00129 -0.00052 -0.00129 143 4YZ -0.00132 0.00023 0.00199 0.00029 -0.00089 144 14 H 1S -0.00427 -0.00130 0.00197 -0.00325 -0.00298 145 2S 0.00053 0.00086 -0.00965 0.00000 0.00185 146 15 H 1S 0.00832 0.00010 -0.00604 0.00647 0.00630 147 2S 0.02401 -0.00310 -0.02168 0.00422 0.01824 148 16 C 1S -0.00676 0.00171 0.00658 -0.00118 -0.00374 149 2S 0.01461 -0.00125 -0.01322 -0.00582 0.00785 150 2PX 0.04253 -0.00640 -0.05132 -0.01868 0.03154 151 2PY 0.01205 -0.00043 0.00224 -0.00656 0.00786 152 2PZ -0.02659 0.00377 0.03227 -0.01053 -0.01944 153 3S 0.04729 -0.02927 -0.02952 -0.01884 0.02995 154 3PX 0.01496 -0.00200 -0.01998 -0.00056 0.01244 155 3PY 0.03254 -0.00192 -0.00175 -0.01197 0.02333 156 3PZ -0.00074 -0.00435 0.03812 -0.00681 -0.00020 157 4XX -0.00005 0.00061 0.00192 0.00007 0.00036 158 4YY 0.00034 -0.00012 0.00005 -0.00084 0.00009 159 4ZZ 0.00065 0.00006 -0.00159 0.00030 0.00040 160 4XY -0.00083 0.00026 0.00067 -0.00003 -0.00057 161 4XZ -0.00132 -0.00033 0.00016 0.00035 -0.00122 162 4YZ 0.00072 -0.00019 -0.00068 0.00015 0.00044 163 17 H 1S 0.00696 -0.00220 -0.00318 -0.00998 0.00347 164 2S -0.06201 0.01963 0.01089 0.01585 -0.04476 165 18 C 1S 0.00187 -0.00039 -0.00267 -0.00178 0.00156 166 2S -0.00492 -0.00046 0.00633 0.00483 -0.00340 167 2PX -0.00924 -0.00241 -0.00321 0.01347 -0.00965 168 2PY -0.00537 0.00010 0.00470 0.00582 -0.00526 169 2PZ -0.00530 0.00461 0.01988 0.00436 -0.00245 170 3S -0.00040 0.00451 0.01639 0.01262 0.00120 171 3PX -0.00258 -0.00004 -0.00208 0.00794 -0.00344 172 3PY -0.00310 0.00118 0.01472 0.00195 -0.00211 173 3PZ -0.00502 0.00686 0.01745 0.00329 -0.00138 174 4XX 0.00189 -0.00050 -0.00232 -0.00029 0.00132 175 4YY -0.00010 -0.00011 0.00026 -0.00032 -0.00002 176 4ZZ -0.00176 0.00014 0.00166 -0.00008 -0.00126 177 4XY 0.00112 -0.00010 -0.00142 0.00016 0.00083 178 4XZ -0.00069 0.00021 0.00126 0.00036 -0.00053 179 4YZ -0.00130 0.00026 0.00232 0.00049 -0.00102 180 19 H 1S 0.00068 -0.00058 -0.00226 -0.00236 0.00065 181 2S -0.00139 -0.00029 -0.00657 -0.00320 -0.00096 182 20 C 1S 0.00182 -0.00067 -0.00585 -0.00064 0.00159 183 2S -0.00684 0.00328 0.01209 0.00183 -0.00518 184 2PX -0.01243 0.00712 0.03066 -0.00418 -0.00806 185 2PY -0.00553 0.00369 0.01292 -0.00616 -0.00351 186 2PZ 0.00511 -0.00549 -0.02075 0.00327 0.00403 187 3S -0.00139 -0.00251 0.02648 0.00031 -0.00260 188 3PX -0.01369 0.01066 0.03503 -0.00215 -0.00986 189 3PY 0.00280 -0.00889 0.01186 -0.00086 0.00109 190 3PZ 0.00344 -0.00242 -0.02332 0.00244 0.00226 191 4XX 0.00122 0.00002 -0.00285 -0.00035 0.00099 192 4YY -0.00077 0.00020 0.00018 0.00024 -0.00060 193 4ZZ -0.00024 0.00053 0.00081 0.00001 -0.00010 194 4XY -0.00011 -0.00006 -0.00005 -0.00004 -0.00012 195 4XZ -0.00114 -0.00003 0.00224 0.00031 -0.00094 196 4YZ -0.00006 0.00023 0.00063 -0.00020 -0.00002 197 21 H 1S -0.00110 -0.00167 -0.00176 0.00442 -0.00117 198 2S -0.00233 -0.00615 -0.00085 0.00491 -0.00239 199 22 C 1S -0.00116 -0.00010 -0.00008 0.00084 -0.00117 200 2S 0.00084 -0.00069 0.00039 -0.00005 0.00083 201 2PX -0.01551 0.00394 0.03224 0.00350 -0.01302 202 2PY 0.00195 0.00079 0.00180 -0.00380 0.00285 203 2PZ 0.02024 -0.00421 -0.03703 -0.00274 0.01570 204 3S 0.00308 0.00746 0.00564 -0.00575 0.00268 205 3PX -0.01282 0.00732 0.02766 0.00105 -0.01024 206 3PY 0.00145 0.00256 0.00470 -0.00451 0.00183 207 3PZ 0.01637 -0.00181 -0.03116 -0.00492 0.01248 208 4XX -0.00056 0.00030 0.00093 -0.00015 -0.00041 209 4YY -0.00014 -0.00014 0.00014 0.00027 -0.00010 210 4ZZ -0.00021 -0.00026 -0.00070 0.00024 -0.00016 211 4XY -0.00078 -0.00017 -0.00033 0.00038 -0.00064 212 4XZ -0.00033 0.00015 0.00057 0.00008 -0.00030 213 4YZ -0.00037 0.00038 0.00145 -0.00005 -0.00017 214 23 H 1S -0.00399 0.00020 0.00348 0.00154 -0.00306 215 2S -0.00499 0.00219 0.00602 0.00084 -0.00367 106 107 108 109 110 106 3PY 0.17852 107 3PZ -0.00185 0.29555 108 4XX 0.00264 -0.00119 0.00052 109 4YY -0.02254 -0.00137 -0.00014 0.00322 110 4ZZ 0.00265 0.00233 0.00041 -0.00017 0.00042 111 4XY -0.00086 -0.00091 0.00017 0.00000 -0.00009 112 4XZ -0.00017 -0.00198 0.00006 0.00008 0.00005 113 4YZ 0.00091 -0.02208 0.00009 0.00002 -0.00017 114 12 O 1S 0.00024 -0.00012 0.00004 0.00012 0.00003 115 2S -0.00142 -0.00021 0.00027 0.00025 0.00030 116 2PX -0.00248 -0.02419 -0.00022 0.00018 0.00007 117 2PY 0.00372 -0.00503 0.00118 0.00057 0.00140 118 2PZ 0.00435 0.03577 0.00010 -0.00047 -0.00020 119 3S 0.00406 0.00233 -0.00017 -0.00175 -0.00008 120 3PX -0.00209 -0.01994 -0.00015 0.00025 0.00007 121 3PY 0.00309 -0.00312 0.00053 -0.00015 0.00070 122 3PZ 0.00313 0.02688 0.00004 -0.00040 -0.00016 123 4XX -0.00053 0.00004 -0.00002 0.00010 -0.00003 124 4YY 0.00015 -0.00040 0.00010 0.00010 0.00010 125 4ZZ -0.00070 -0.00016 -0.00003 0.00010 -0.00003 126 4XY -0.00023 -0.00089 -0.00001 0.00001 -0.00001 127 4XZ 0.00010 -0.00034 0.00000 0.00001 0.00000 128 4YZ 0.00022 0.00121 0.00001 -0.00001 -0.00001 129 13 C 1S -0.00090 -0.00212 -0.00014 -0.00013 -0.00022 130 2S 0.00164 0.00633 0.00024 0.00037 0.00047 131 2PX 0.00182 0.00273 0.00064 0.00051 0.00064 132 2PY -0.00067 -0.00949 0.00015 0.00088 0.00041 133 2PZ -0.00378 -0.00448 -0.00049 -0.00043 -0.00087 134 3S 0.00772 0.00549 0.00056 -0.00009 0.00056 135 3PX -0.00331 -0.00083 0.00027 0.00072 0.00021 136 3PY 0.00318 -0.00659 0.00019 0.00003 0.00033 137 3PZ -0.00087 0.01177 -0.00031 -0.00030 -0.00046 138 4XX 0.00000 0.00045 -0.00001 -0.00001 -0.00001 139 4YY 0.00023 0.00033 0.00002 -0.00001 0.00003 140 4ZZ -0.00008 -0.00039 -0.00002 -0.00002 -0.00004 141 4XY -0.00019 -0.00146 0.00003 0.00000 -0.00003 142 4XZ 0.00021 0.00109 0.00002 0.00003 0.00006 143 4YZ 0.00017 0.00161 -0.00002 -0.00004 0.00001 144 14 H 1S 0.00069 0.00159 0.00025 0.00029 0.00038 145 2S 0.00103 -0.00842 0.00005 -0.00001 0.00039 146 15 H 1S -0.00217 -0.00499 -0.00037 -0.00028 -0.00060 147 2S -0.00406 -0.01754 -0.00024 -0.00007 -0.00069 148 16 C 1S 0.00170 0.00415 0.00028 0.00030 0.00054 149 2S 0.00016 -0.00878 0.00037 0.00014 0.00011 150 2PX -0.00020 -0.04076 0.00151 0.00096 0.00032 151 2PY 0.00155 0.00289 0.00056 -0.00050 0.00004 152 2PZ 0.00544 0.02474 0.00028 0.00042 0.00125 153 3S -0.01539 -0.01710 0.00005 0.00212 -0.00032 154 3PX 0.00010 -0.01810 0.00072 0.00011 -0.00015 155 3PY -0.00054 -0.00200 0.00032 0.00023 0.00021 156 3PZ -0.00135 0.02828 -0.00020 0.00056 0.00066 157 4XX 0.00019 0.00103 -0.00001 -0.00003 -0.00002 158 4YY 0.00018 0.00027 0.00004 0.00001 0.00004 159 4ZZ -0.00008 -0.00122 -0.00002 -0.00001 -0.00002 160 4XY 0.00008 0.00053 -0.00002 -0.00003 -0.00002 161 4XZ -0.00024 0.00044 -0.00004 0.00002 0.00000 162 4YZ -0.00016 -0.00041 0.00000 -0.00003 -0.00003 163 17 H 1S 0.00104 -0.00095 0.00062 -0.00004 0.00026 164 2S 0.01290 0.00871 0.00045 -0.00196 0.00014 165 18 C 1S 0.00043 -0.00179 0.00012 -0.00004 0.00006 166 2S -0.00165 0.00550 -0.00046 -0.00012 -0.00030 167 2PX -0.00429 0.00124 -0.00085 -0.00046 -0.00084 168 2PY -0.00155 0.00348 -0.00033 -0.00008 -0.00017 169 2PZ 0.00115 0.01286 -0.00041 -0.00040 -0.00014 170 3S 0.00131 0.00836 -0.00027 -0.00055 -0.00018 171 3PX -0.00116 -0.00090 -0.00029 -0.00032 -0.00030 172 3PY -0.00003 0.01119 -0.00019 -0.00016 -0.00005 173 3PZ 0.00382 0.00978 0.00006 -0.00044 0.00011 174 4XX -0.00031 -0.00178 0.00002 0.00004 -0.00002 175 4YY 0.00006 0.00023 0.00002 0.00001 0.00001 176 4ZZ 0.00011 0.00125 -0.00001 0.00001 0.00003 177 4XY -0.00010 -0.00116 0.00001 -0.00002 -0.00003 178 4XZ 0.00007 0.00097 -0.00002 -0.00001 0.00001 179 4YZ 0.00013 0.00198 -0.00003 -0.00004 0.00000 180 19 H 1S 0.00014 -0.00223 0.00017 0.00027 0.00021 181 2S 0.00070 -0.00597 0.00029 0.00029 0.00027 182 20 C 1S -0.00031 -0.00465 0.00012 0.00006 0.00000 183 2S 0.00188 0.00982 -0.00011 -0.00033 0.00009 184 2PX 0.00620 0.02598 0.00001 -0.00020 0.00054 185 2PY 0.00431 0.01102 0.00039 -0.00012 0.00045 186 2PZ -0.00380 -0.01675 0.00009 -0.00013 -0.00035 187 3S -0.00022 0.02025 -0.00011 0.00005 0.00032 188 3PX 0.00745 0.02847 -0.00007 -0.00045 0.00047 189 3PY -0.00426 0.00946 -0.00006 0.00046 0.00004 190 3PZ -0.00203 -0.01842 0.00009 -0.00016 -0.00024 191 4XX 0.00003 -0.00240 0.00005 0.00001 -0.00001 192 4YY 0.00008 0.00020 -0.00002 -0.00001 0.00001 193 4ZZ 0.00029 0.00076 0.00000 -0.00004 0.00000 194 4XY 0.00002 0.00002 0.00001 0.00001 0.00002 195 4XZ 0.00000 0.00182 -0.00002 -0.00001 0.00002 196 4YZ 0.00021 0.00048 0.00001 0.00000 0.00002 197 21 H 1S -0.00208 -0.00158 -0.00028 -0.00004 -0.00020 198 2S -0.00483 -0.00056 -0.00031 0.00019 -0.00033 199 22 C 1S -0.00030 0.00000 -0.00006 0.00002 -0.00002 200 2S -0.00027 0.00001 0.00003 0.00000 -0.00003 201 2PX 0.00199 0.02742 -0.00046 -0.00028 0.00017 202 2PY 0.00171 0.00203 0.00016 -0.00005 0.00011 203 2PZ -0.00298 -0.03251 0.00044 0.00028 -0.00033 204 3S 0.00440 0.00519 0.00016 -0.00040 0.00009 205 3PX 0.00379 0.02393 -0.00037 -0.00042 0.00021 206 3PY 0.00194 0.00468 0.00010 -0.00011 0.00012 207 3PZ -0.00138 -0.02567 0.00035 0.00025 -0.00024 208 4XX 0.00024 0.00080 0.00000 0.00000 0.00002 209 4YY -0.00015 0.00013 -0.00002 0.00000 -0.00002 210 4ZZ -0.00018 -0.00061 0.00000 0.00000 -0.00001 211 4XY -0.00017 -0.00009 -0.00002 -0.00001 -0.00002 212 4XZ 0.00006 0.00045 -0.00001 -0.00001 0.00000 213 4YZ 0.00022 0.00106 -0.00001 -0.00001 0.00001 214 23 H 1S -0.00012 0.00299 -0.00009 -0.00005 -0.00001 215 2S 0.00085 0.00553 -0.00015 -0.00013 0.00001 111 112 113 114 115 111 4XY 0.00185 112 4XZ -0.00015 0.00006 113 4YZ -0.00016 0.00019 0.00195 114 12 O 1S 0.00001 0.00001 -0.00002 2.07880 115 2S -0.00005 0.00002 0.00003 -0.18258 0.50275 116 2PX -0.00083 0.00031 0.00100 -0.00357 0.01037 117 2PY -0.00035 -0.00009 0.00031 0.04157 -0.08231 118 2PZ 0.00110 -0.00042 -0.00152 0.00242 -0.00715 119 3S -0.00008 -0.00013 0.00016 -0.24637 0.60155 120 3PX -0.00069 0.00025 0.00079 -0.00268 0.00714 121 3PY -0.00023 -0.00010 0.00022 0.03430 -0.06275 122 3PZ 0.00089 -0.00034 -0.00121 0.00175 -0.00445 123 4XX 0.00001 0.00000 -0.00001 -0.01192 -0.01061 124 4YY -0.00001 0.00001 0.00001 -0.01047 -0.01115 125 4ZZ 0.00001 0.00000 0.00001 -0.01282 -0.00868 126 4XY -0.00001 0.00001 0.00003 -0.00025 0.00042 127 4XZ -0.00001 0.00001 0.00001 0.00138 -0.00298 128 4YZ 0.00003 -0.00001 -0.00002 0.00030 -0.00059 129 13 C 1S 0.00001 0.00000 0.00000 0.00002 -0.00060 130 2S 0.00001 0.00001 -0.00002 -0.00031 0.00194 131 2PX -0.00030 -0.00008 0.00027 0.00003 0.00184 132 2PY -0.00008 0.00011 0.00049 0.00051 -0.00279 133 2PZ 0.00000 -0.00003 0.00006 -0.00004 -0.00176 134 3S 0.00060 0.00011 0.00006 0.00118 -0.00353 135 3PX -0.00080 -0.00001 0.00046 0.00101 -0.00106 136 3PY 0.00004 0.00006 0.00021 0.00026 -0.00048 137 3PZ 0.00027 -0.00016 -0.00051 -0.00068 0.00031 138 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00010 139 4YY -0.00001 -0.00001 -0.00001 -0.00001 0.00001 140 4ZZ -0.00003 0.00001 0.00001 -0.00003 0.00000 141 4XY -0.00006 -0.00001 0.00003 -0.00007 0.00022 142 4XZ 0.00004 0.00000 -0.00002 0.00002 0.00008 143 4YZ 0.00006 0.00000 -0.00005 0.00000 0.00002 144 14 H 1S 0.00000 -0.00003 0.00014 -0.00019 0.00137 145 2S 0.00010 0.00008 0.00036 -0.00068 0.00266 146 15 H 1S -0.00008 0.00005 0.00007 -0.00005 -0.00116 147 2S -0.00071 0.00013 0.00062 0.00025 -0.00140 148 16 C 1S 0.00037 0.00004 -0.00027 -0.00011 0.00048 149 2S -0.00084 -0.00006 0.00066 0.00021 -0.00094 150 2PX -0.00214 -0.00009 0.00154 0.00057 -0.00105 151 2PY -0.00084 -0.00030 0.00026 -0.00070 0.00114 152 2PZ 0.00074 -0.00005 -0.00063 -0.00022 0.00031 153 3S -0.00253 0.00014 0.00207 -0.00056 0.00135 154 3PX -0.00031 -0.00026 0.00007 0.00044 -0.00154 155 3PY -0.00138 0.00009 0.00019 0.00039 -0.00156 156 3PZ 0.00019 -0.00002 -0.00113 -0.00027 0.00028 157 4XX 0.00010 0.00000 -0.00011 -0.00002 0.00003 158 4YY -0.00008 -0.00001 0.00004 -0.00008 0.00014 159 4ZZ -0.00006 0.00002 0.00003 0.00005 -0.00020 160 4XY 0.00005 0.00000 -0.00003 0.00004 -0.00013 161 4XZ 0.00001 0.00000 0.00004 -0.00004 0.00013 162 4YZ -0.00005 -0.00001 0.00003 -0.00003 0.00004 163 17 H 1S -0.00074 -0.00024 0.00044 -0.00043 0.00065 164 2S 0.00225 -0.00057 -0.00067 -0.00068 0.00134 165 18 C 1S -0.00018 0.00001 0.00006 -0.00015 0.00032 166 2S 0.00040 0.00001 -0.00015 -0.00007 0.00015 167 2PX 0.00034 -0.00005 0.00004 -0.00008 -0.00053 168 2PY 0.00051 0.00009 -0.00018 -0.00050 0.00098 169 2PZ 0.00073 0.00016 -0.00069 0.00015 -0.00003 170 3S 0.00055 -0.00015 -0.00133 0.00272 -0.00647 171 3PX 0.00003 -0.00010 -0.00023 0.00102 -0.00309 172 3PY 0.00044 -0.00002 -0.00048 -0.00164 0.00369 173 3PZ 0.00075 0.00000 -0.00091 0.00114 -0.00254 174 4XX -0.00008 0.00001 0.00007 0.00000 0.00000 175 4YY 0.00000 -0.00001 0.00001 -0.00003 0.00004 176 4ZZ 0.00009 0.00000 -0.00005 -0.00006 0.00015 177 4XY -0.00005 0.00000 0.00004 0.00003 -0.00002 178 4XZ 0.00006 0.00000 -0.00004 0.00001 -0.00006 179 4YZ 0.00006 -0.00001 -0.00006 -0.00002 0.00007 180 19 H 1S 0.00000 0.00000 0.00010 -0.00014 0.00025 181 2S 0.00001 0.00000 0.00013 0.00042 -0.00126 182 20 C 1S -0.00007 0.00001 0.00015 -0.00019 0.00108 183 2S 0.00032 -0.00004 -0.00028 0.00028 -0.00053 184 2PX 0.00042 0.00013 -0.00065 0.00148 -0.00084 185 2PY 0.00010 0.00001 -0.00028 -0.00181 0.00453 186 2PZ -0.00038 -0.00013 0.00029 0.00029 0.00116 187 3S -0.00029 -0.00016 -0.00102 0.00539 -0.00709 188 3PX 0.00053 0.00010 -0.00087 -0.00134 0.00499 189 3PY -0.00043 -0.00011 -0.00046 -0.00306 0.00752 190 3PZ -0.00035 -0.00007 0.00054 0.00104 -0.00132 191 4XX -0.00005 0.00001 0.00009 0.00007 -0.00037 192 4YY 0.00003 0.00000 -0.00001 0.00003 -0.00018 193 4ZZ 0.00003 0.00000 -0.00002 -0.00012 -0.00002 194 4XY -0.00001 0.00000 0.00001 -0.00010 0.00039 195 4XZ 0.00005 -0.00001 -0.00007 -0.00007 0.00006 196 4YZ 0.00001 0.00000 -0.00002 -0.00004 0.00017 197 21 H 1S 0.00006 -0.00004 -0.00003 0.00173 -0.00341 198 2S 0.00002 -0.00012 -0.00008 -0.00515 0.01046 199 22 C 1S 0.00011 0.00001 -0.00002 0.00025 -0.00036 200 2S -0.00010 -0.00007 0.00002 -0.00009 -0.00045 201 2PX 0.00077 -0.00013 -0.00080 -0.00096 0.00029 202 2PY -0.00024 -0.00009 0.00001 0.00059 -0.00085 203 2PZ -0.00076 0.00005 0.00096 -0.00014 -0.00063 204 3S -0.00011 0.00006 0.00019 -0.00406 0.00739 205 3PX 0.00070 -0.00001 -0.00055 -0.00162 0.00229 206 3PY -0.00002 0.00000 0.00006 -0.00053 0.00115 207 3PZ -0.00072 0.00016 0.00105 -0.00124 0.00256 208 4XX 0.00003 0.00001 -0.00001 0.00007 -0.00009 209 4YY 0.00001 0.00000 -0.00001 0.00005 -0.00002 210 4ZZ 0.00001 0.00000 0.00000 0.00005 0.00002 211 4XY 0.00002 0.00000 0.00000 0.00000 0.00001 212 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00019 213 4YZ 0.00004 0.00001 -0.00004 0.00004 -0.00005 214 23 H 1S 0.00014 0.00005 -0.00013 -0.00006 0.00077 215 2S 0.00028 0.00010 -0.00011 -0.00032 0.00153 116 117 118 119 120 116 2PX 0.74000 117 2PY 0.00374 0.60252 118 2PZ 0.13055 0.01037 0.64454 119 3S 0.00763 -0.24765 -0.00318 0.77263 120 3PX 0.51017 0.01081 0.10125 0.00249 0.35395 121 3PY 0.00634 0.32613 0.00602 -0.15099 0.00876 122 3PZ 0.10109 0.00261 0.43484 -0.00018 0.07726 123 4XX -0.00380 -0.00523 -0.00172 -0.01144 -0.00260 124 4YY 0.00242 0.04179 -0.00167 -0.02406 0.00215 125 4ZZ 0.00166 -0.00526 0.00344 -0.00899 0.00112 126 4XY 0.03420 -0.00195 0.00065 0.00086 0.02286 127 4XZ 0.00253 0.00020 -0.00305 -0.00380 0.00166 128 4YZ 0.00080 0.00173 0.03363 -0.00070 0.00099 129 13 C 1S 0.00295 0.00001 -0.00211 0.00226 0.00208 130 2S -0.00604 0.00029 0.00706 -0.00379 -0.00483 131 2PX -0.00181 0.00218 0.00294 -0.00829 -0.00142 132 2PY 0.00145 -0.00248 0.01135 0.00618 0.00211 133 2PZ 0.00791 0.00139 -0.00489 0.00942 0.00602 134 3S -0.01872 -0.01077 0.00590 -0.00825 -0.01378 135 3PX 0.00821 0.00831 -0.00270 -0.00730 0.00468 136 3PY 0.00826 0.00497 0.00781 0.00281 0.00693 137 3PZ -0.00732 -0.00016 0.01423 0.00687 -0.00646 138 4XX -0.00027 -0.00009 0.00071 0.00035 -0.00015 139 4YY -0.00035 -0.00020 0.00033 -0.00029 -0.00033 140 4ZZ 0.00120 -0.00009 -0.00055 0.00045 0.00087 141 4XY -0.00145 -0.00029 0.00176 0.00021 -0.00110 142 4XZ -0.00167 -0.00002 0.00129 -0.00052 -0.00129 143 4YZ 0.00132 0.00023 -0.00199 -0.00029 0.00089 144 14 H 1S -0.00427 0.00130 0.00197 -0.00325 -0.00298 145 2S 0.00053 -0.00086 -0.00965 0.00000 0.00185 146 15 H 1S 0.00832 -0.00010 -0.00604 0.00647 0.00629 147 2S 0.02401 0.00309 -0.02168 0.00422 0.01824 148 16 C 1S 0.00182 0.00067 -0.00585 -0.00064 0.00159 149 2S -0.00684 -0.00327 0.01208 0.00183 -0.00518 150 2PX -0.01243 -0.00712 0.03066 -0.00418 -0.00806 151 2PY 0.00553 0.00369 -0.01292 0.00616 0.00351 152 2PZ 0.00511 0.00549 -0.02075 0.00327 0.00403 153 3S -0.00139 0.00251 0.02648 0.00031 -0.00260 154 3PX -0.01369 -0.01065 0.03502 -0.00215 -0.00986 155 3PY -0.00279 -0.00890 -0.01186 0.00086 -0.00108 156 3PZ 0.00345 0.00243 -0.02332 0.00243 0.00226 157 4XX 0.00122 -0.00002 -0.00285 -0.00035 0.00099 158 4YY -0.00077 -0.00020 0.00018 0.00024 -0.00060 159 4ZZ -0.00024 -0.00053 0.00081 0.00001 -0.00010 160 4XY 0.00011 -0.00006 0.00005 0.00004 0.00012 161 4XZ -0.00114 0.00003 0.00224 0.00031 -0.00094 162 4YZ 0.00006 0.00023 -0.00063 0.00021 0.00002 163 17 H 1S -0.00110 0.00167 -0.00175 0.00442 -0.00117 164 2S -0.00234 0.00615 -0.00084 0.00491 -0.00239 165 18 C 1S -0.00116 0.00010 -0.00008 0.00085 -0.00117 166 2S 0.00084 0.00069 0.00040 -0.00005 0.00083 167 2PX -0.01551 -0.00394 0.03224 0.00350 -0.01302 168 2PY -0.00195 0.00079 -0.00180 0.00380 -0.00284 169 2PZ 0.02024 0.00420 -0.03703 -0.00274 0.01570 170 3S 0.00309 -0.00746 0.00563 -0.00575 0.00269 171 3PX -0.01282 -0.00732 0.02766 0.00105 -0.01024 172 3PY -0.00145 0.00256 -0.00471 0.00451 -0.00183 173 3PZ 0.01637 0.00181 -0.03116 -0.00492 0.01248 174 4XX -0.00056 -0.00030 0.00093 -0.00015 -0.00041 175 4YY -0.00014 0.00014 0.00014 0.00027 -0.00010 176 4ZZ -0.00021 0.00026 -0.00070 0.00024 -0.00016 177 4XY 0.00078 -0.00017 0.00033 -0.00038 0.00064 178 4XZ -0.00033 -0.00015 0.00057 0.00008 -0.00030 179 4YZ 0.00037 0.00038 -0.00145 0.00005 0.00017 180 19 H 1S -0.00399 -0.00020 0.00348 0.00154 -0.00306 181 2S -0.00499 -0.00219 0.00602 0.00084 -0.00367 182 20 C 1S -0.00676 -0.00171 0.00658 -0.00118 -0.00374 183 2S 0.01461 0.00124 -0.01323 -0.00582 0.00785 184 2PX 0.04253 0.00639 -0.05132 -0.01868 0.03153 185 2PY -0.01206 -0.00043 -0.00223 0.00656 -0.00786 186 2PZ -0.02659 -0.00376 0.03227 -0.01053 -0.01944 187 3S 0.04729 0.02926 -0.02952 -0.01884 0.02996 188 3PX 0.01494 0.00200 -0.01998 -0.00055 0.01243 189 3PY -0.03251 -0.00191 0.00176 0.01196 -0.02331 190 3PZ -0.00073 0.00435 0.03812 -0.00682 -0.00020 191 4XX -0.00005 -0.00061 0.00192 0.00007 0.00036 192 4YY 0.00034 0.00012 0.00005 -0.00084 0.00009 193 4ZZ 0.00065 -0.00006 -0.00159 0.00030 0.00040 194 4XY 0.00083 0.00026 -0.00067 0.00003 0.00057 195 4XZ -0.00132 0.00033 0.00016 0.00035 -0.00122 196 4YZ -0.00072 -0.00019 0.00068 -0.00015 -0.00044 197 21 H 1S 0.00696 0.00220 -0.00318 -0.00998 0.00347 198 2S -0.06199 -0.01961 0.01090 0.01585 -0.04474 199 22 C 1S 0.00187 0.00039 -0.00267 -0.00178 0.00156 200 2S -0.00492 0.00046 0.00633 0.00483 -0.00340 201 2PX -0.00924 0.00241 -0.00321 0.01347 -0.00964 202 2PY 0.00537 0.00010 -0.00470 -0.00582 0.00526 203 2PZ -0.00530 -0.00461 0.01988 0.00436 -0.00245 204 3S -0.00041 -0.00452 0.01639 0.01263 0.00119 205 3PX -0.00258 0.00004 -0.00208 0.00794 -0.00344 206 3PY 0.00309 0.00118 -0.01472 -0.00195 0.00211 207 3PZ -0.00503 -0.00687 0.01745 0.00329 -0.00139 208 4XX 0.00189 0.00050 -0.00232 -0.00029 0.00132 209 4YY -0.00010 0.00011 0.00026 -0.00032 -0.00002 210 4ZZ -0.00176 -0.00014 0.00166 -0.00008 -0.00126 211 4XY -0.00112 -0.00010 0.00142 -0.00016 -0.00083 212 4XZ -0.00069 -0.00021 0.00126 0.00036 -0.00053 213 4YZ 0.00130 0.00026 -0.00232 -0.00049 0.00102 214 23 H 1S 0.00068 0.00058 -0.00226 -0.00236 0.00065 215 2S -0.00140 0.00029 -0.00657 -0.00320 -0.00096 121 122 123 124 125 121 3PY 0.17852 122 3PZ 0.00185 0.29554 123 4XX -0.00264 -0.00119 0.00052 124 4YY 0.02254 -0.00137 -0.00014 0.00322 125 4ZZ -0.00265 0.00233 0.00041 -0.00017 0.00042 126 4XY -0.00086 0.00090 -0.00017 0.00000 0.00009 127 4XZ 0.00017 -0.00197 0.00006 0.00008 0.00005 128 4YZ 0.00091 0.02208 -0.00009 -0.00002 0.00017 129 13 C 1S 0.00090 -0.00212 -0.00014 -0.00013 -0.00022 130 2S -0.00164 0.00633 0.00024 0.00037 0.00047 131 2PX -0.00182 0.00273 0.00064 0.00051 0.00064 132 2PY -0.00067 0.00949 -0.00015 -0.00088 -0.00041 133 2PZ 0.00378 -0.00448 -0.00049 -0.00043 -0.00087 134 3S -0.00772 0.00549 0.00056 -0.00009 0.00056 135 3PX 0.00331 -0.00083 0.00027 0.00072 0.00021 136 3PY 0.00318 0.00659 -0.00019 -0.00003 -0.00033 137 3PZ 0.00087 0.01177 -0.00031 -0.00030 -0.00046 138 4XX 0.00000 0.00045 -0.00001 -0.00001 -0.00001 139 4YY -0.00023 0.00033 0.00002 -0.00001 0.00003 140 4ZZ 0.00008 -0.00039 -0.00002 -0.00002 -0.00004 141 4XY -0.00019 0.00146 -0.00003 0.00000 0.00003 142 4XZ -0.00021 0.00109 0.00002 0.00003 0.00006 143 4YZ 0.00017 -0.00161 0.00002 0.00004 -0.00001 144 14 H 1S -0.00069 0.00159 0.00025 0.00029 0.00038 145 2S -0.00104 -0.00842 0.00005 -0.00001 0.00039 146 15 H 1S 0.00217 -0.00499 -0.00037 -0.00028 -0.00060 147 2S 0.00406 -0.01754 -0.00024 -0.00007 -0.00069 148 16 C 1S 0.00031 -0.00465 0.00012 0.00006 0.00000 149 2S -0.00188 0.00981 -0.00011 -0.00033 0.00009 150 2PX -0.00620 0.02597 0.00001 -0.00020 0.00054 151 2PY 0.00431 -0.01102 -0.00039 0.00012 -0.00045 152 2PZ 0.00380 -0.01675 0.00009 -0.00013 -0.00035 153 3S 0.00022 0.02025 -0.00011 0.00005 0.00032 154 3PX -0.00745 0.02846 -0.00007 -0.00045 0.00047 155 3PY -0.00426 -0.00947 0.00006 -0.00046 -0.00004 156 3PZ 0.00203 -0.01842 0.00009 -0.00016 -0.00024 157 4XX -0.00003 -0.00240 0.00005 0.00001 -0.00001 158 4YY -0.00008 0.00020 -0.00002 -0.00001 0.00001 159 4ZZ -0.00029 0.00076 0.00000 -0.00004 0.00000 160 4XY 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 161 4XZ 0.00000 0.00182 -0.00002 -0.00001 0.00002 162 4YZ 0.00021 -0.00048 -0.00001 0.00000 -0.00002 163 17 H 1S 0.00208 -0.00158 -0.00028 -0.00004 -0.00020 164 2S 0.00483 -0.00056 -0.00031 0.00019 -0.00033 165 18 C 1S 0.00030 0.00000 -0.00006 0.00002 -0.00002 166 2S 0.00027 0.00001 0.00003 0.00000 -0.00003 167 2PX -0.00199 0.02742 -0.00046 -0.00028 0.00017 168 2PY 0.00171 -0.00203 -0.00016 0.00005 -0.00011 169 2PZ 0.00298 -0.03251 0.00044 0.00028 -0.00033 170 3S -0.00440 0.00519 0.00016 -0.00040 0.00009 171 3PX -0.00379 0.02393 -0.00037 -0.00042 0.00021 172 3PY 0.00194 -0.00468 -0.00010 0.00011 -0.00012 173 3PZ 0.00138 -0.02567 0.00035 0.00025 -0.00024 174 4XX -0.00024 0.00080 0.00000 0.00000 0.00002 175 4YY 0.00015 0.00013 -0.00002 0.00000 -0.00002 176 4ZZ 0.00018 -0.00061 0.00000 0.00000 -0.00001 177 4XY -0.00017 0.00009 0.00002 0.00001 0.00002 178 4XZ -0.00006 0.00045 -0.00001 -0.00001 0.00000 179 4YZ 0.00022 -0.00106 0.00001 0.00001 -0.00001 180 19 H 1S 0.00012 0.00299 -0.00009 -0.00005 -0.00001 181 2S -0.00085 0.00553 -0.00015 -0.00013 0.00001 182 20 C 1S -0.00170 0.00415 0.00028 0.00030 0.00054 183 2S -0.00016 -0.00879 0.00037 0.00014 0.00011 184 2PX 0.00020 -0.04076 0.00151 0.00096 0.00032 185 2PY 0.00155 -0.00288 -0.00056 0.00050 -0.00004 186 2PZ -0.00543 0.02474 0.00027 0.00042 0.00125 187 3S 0.01539 -0.01710 0.00005 0.00212 -0.00032 188 3PX -0.00010 -0.01810 0.00072 0.00011 -0.00015 189 3PY -0.00053 0.00201 -0.00032 -0.00023 -0.00021 190 3PZ 0.00135 0.02828 -0.00020 0.00056 0.00066 191 4XX -0.00019 0.00103 -0.00001 -0.00003 -0.00002 192 4YY -0.00018 0.00027 0.00004 0.00001 0.00004 193 4ZZ 0.00008 -0.00122 -0.00002 -0.00001 -0.00002 194 4XY 0.00008 -0.00053 0.00002 0.00003 0.00002 195 4XZ 0.00024 0.00044 -0.00004 0.00002 0.00000 196 4YZ -0.00016 0.00041 0.00000 0.00003 0.00003 197 21 H 1S -0.00104 -0.00094 0.00062 -0.00004 0.00026 198 2S -0.01290 0.00871 0.00045 -0.00196 0.00014 199 22 C 1S -0.00043 -0.00179 0.00012 -0.00004 0.00006 200 2S 0.00165 0.00550 -0.00046 -0.00012 -0.00030 201 2PX 0.00429 0.00124 -0.00085 -0.00046 -0.00084 202 2PY -0.00155 -0.00348 0.00033 0.00008 0.00017 203 2PZ -0.00115 0.01286 -0.00041 -0.00040 -0.00014 204 3S -0.00132 0.00836 -0.00027 -0.00055 -0.00018 205 3PX 0.00116 -0.00090 -0.00029 -0.00032 -0.00030 206 3PY -0.00003 -0.01119 0.00019 0.00016 0.00005 207 3PZ -0.00383 0.00978 0.00006 -0.00044 0.00011 208 4XX 0.00031 -0.00178 0.00002 0.00004 -0.00002 209 4YY -0.00006 0.00023 0.00002 0.00001 0.00001 210 4ZZ -0.00011 0.00125 -0.00001 0.00001 0.00003 211 4XY -0.00010 0.00116 -0.00001 0.00002 0.00003 212 4XZ -0.00007 0.00097 -0.00002 -0.00001 0.00001 213 4YZ 0.00013 -0.00198 0.00003 0.00004 0.00000 214 23 H 1S -0.00014 -0.00223 0.00017 0.00027 0.00021 215 2S -0.00070 -0.00597 0.00029 0.00029 0.00027 126 127 128 129 130 126 4XY 0.00185 127 4XZ 0.00015 0.00006 128 4YZ -0.00016 -0.00019 0.00195 129 13 C 1S -0.00001 0.00000 0.00000 2.05183 130 2S -0.00001 0.00001 0.00002 -0.05486 0.31004 131 2PX 0.00030 -0.00008 -0.00027 -0.00251 0.00279 132 2PY -0.00008 -0.00011 0.00049 0.00000 0.00000 133 2PZ 0.00000 -0.00003 -0.00006 -0.00293 -0.00200 134 3S -0.00060 0.00011 -0.00006 -0.18940 0.28950 135 3PX 0.00080 -0.00001 -0.00046 -0.00220 0.00785 136 3PY 0.00004 -0.00006 0.00021 0.00000 0.00000 137 3PZ -0.00027 -0.00016 0.00051 -0.00169 0.01057 138 4XX -0.00003 0.00000 0.00003 -0.01854 0.00085 139 4YY 0.00001 -0.00001 0.00001 -0.01402 -0.00803 140 4ZZ 0.00003 0.00001 -0.00001 -0.01722 -0.00185 141 4XY -0.00006 0.00001 0.00003 0.00000 0.00000 142 4XZ -0.00004 0.00000 0.00002 -0.00024 0.00038 143 4YZ 0.00006 0.00000 -0.00005 0.00000 0.00000 144 14 H 1S 0.00000 -0.00003 -0.00014 -0.05636 0.10717 145 2S -0.00010 0.00008 -0.00036 -0.00597 0.01926 146 15 H 1S 0.00008 0.00005 -0.00007 -0.05180 0.09899 147 2S 0.00071 0.00013 -0.00062 -0.00301 0.01254 148 16 C 1S 0.00007 0.00001 -0.00015 0.01239 -0.02352 149 2S -0.00032 -0.00004 0.00028 -0.02252 0.04065 150 2PX -0.00042 0.00013 0.00065 -0.02048 0.04681 151 2PY 0.00010 -0.00001 -0.00028 0.04745 -0.09464 152 2PZ 0.00038 -0.00013 -0.00029 -0.03706 0.07546 153 3S 0.00029 -0.00016 0.00102 -0.00121 0.02020 154 3PX -0.00053 0.00010 0.00087 -0.00107 0.00793 155 3PY -0.00043 0.00011 -0.00046 0.01027 -0.02775 156 3PZ 0.00035 -0.00007 -0.00054 -0.00275 0.01298 157 4XX 0.00005 0.00001 -0.00009 0.00197 -0.00497 158 4YY -0.00003 0.00000 0.00001 -0.00265 0.00463 159 4ZZ -0.00003 0.00000 0.00002 -0.00113 0.00172 160 4XY -0.00001 0.00000 0.00001 0.00236 -0.00467 161 4XZ -0.00005 -0.00001 0.00007 -0.00125 0.00242 162 4YZ 0.00001 0.00000 -0.00002 0.00514 -0.00961 163 17 H 1S -0.00006 -0.00004 0.00003 0.01067 -0.02193 164 2S -0.00002 -0.00012 0.00008 0.00976 -0.01867 165 18 C 1S -0.00011 0.00001 0.00002 -0.00478 0.01044 166 2S 0.00010 -0.00007 -0.00001 0.00985 -0.02368 167 2PX -0.00077 -0.00013 0.00080 0.00634 -0.01066 168 2PY -0.00024 0.00009 0.00001 -0.00743 0.01219 169 2PZ 0.00076 0.00005 -0.00096 0.01093 -0.03541 170 3S 0.00011 0.00006 -0.00019 0.01703 -0.03537 171 3PX -0.00070 -0.00001 0.00055 0.00336 -0.00177 172 3PY -0.00002 0.00000 0.00006 -0.00178 0.00178 173 3PZ 0.00072 0.00016 -0.00105 0.00862 -0.02359 174 4XX -0.00003 0.00001 0.00001 -0.00079 0.00154 175 4YY -0.00001 0.00000 0.00001 0.00082 -0.00154 176 4ZZ -0.00001 0.00000 0.00000 -0.00141 0.00296 177 4XY 0.00002 0.00000 0.00000 0.00099 -0.00232 178 4XZ -0.00001 0.00000 0.00002 -0.00105 0.00246 179 4YZ 0.00004 -0.00001 -0.00004 0.00047 -0.00091 180 19 H 1S -0.00014 0.00005 0.00013 -0.00796 0.01746 181 2S -0.00028 0.00010 0.00011 -0.00988 0.02281 182 20 C 1S -0.00037 0.00004 0.00027 0.01239 -0.02352 183 2S 0.00084 -0.00006 -0.00066 -0.02252 0.04065 184 2PX 0.00214 -0.00009 -0.00154 -0.02049 0.04682 185 2PY -0.00084 0.00030 0.00026 -0.04745 0.09464 186 2PZ -0.00074 -0.00005 0.00063 -0.03706 0.07546 187 3S 0.00253 0.00014 -0.00207 -0.00121 0.02020 188 3PX 0.00031 -0.00026 -0.00007 -0.00108 0.00794 189 3PY -0.00138 -0.00009 0.00019 -0.01027 0.02775 190 3PZ -0.00019 -0.00002 0.00113 -0.00275 0.01298 191 4XX -0.00010 0.00000 0.00011 0.00197 -0.00497 192 4YY 0.00008 -0.00001 -0.00004 -0.00265 0.00463 193 4ZZ 0.00006 0.00002 -0.00003 -0.00113 0.00172 194 4XY 0.00005 0.00000 -0.00003 -0.00236 0.00467 195 4XZ -0.00001 0.00000 -0.00004 -0.00125 0.00242 196 4YZ -0.00005 0.00001 0.00003 -0.00514 0.00961 197 21 H 1S 0.00074 -0.00024 -0.00044 0.01067 -0.02193 198 2S -0.00225 -0.00057 0.00067 0.00976 -0.01867 199 22 C 1S 0.00018 0.00001 -0.00006 -0.00478 0.01044 200 2S -0.00040 0.00001 0.00015 0.00984 -0.02368 201 2PX -0.00034 -0.00005 -0.00004 0.00634 -0.01066 202 2PY 0.00051 -0.00009 -0.00018 0.00743 -0.01219 203 2PZ -0.00073 0.00016 0.00069 0.01093 -0.03540 204 3S -0.00055 -0.00015 0.00133 0.01703 -0.03537 205 3PX -0.00003 -0.00010 0.00023 0.00336 -0.00177 206 3PY 0.00044 0.00002 -0.00048 0.00178 -0.00178 207 3PZ -0.00075 0.00000 0.00091 0.00862 -0.02358 208 4XX 0.00008 0.00001 -0.00007 -0.00079 0.00154 209 4YY 0.00000 -0.00001 -0.00001 0.00082 -0.00154 210 4ZZ -0.00009 0.00000 0.00005 -0.00141 0.00296 211 4XY -0.00005 0.00000 0.00004 -0.00099 0.00232 212 4XZ -0.00006 0.00000 0.00004 -0.00105 0.00246 213 4YZ 0.00006 0.00001 -0.00006 -0.00047 0.00091 214 23 H 1S 0.00000 0.00000 -0.00010 -0.00796 0.01746 215 2S -0.00001 0.00000 -0.00013 -0.00988 0.02282 131 132 133 134 135 131 2PX 0.41673 132 2PY 0.00000 0.37652 133 2PZ 0.00589 0.00000 0.39895 134 3S 0.00311 0.00000 -0.00386 0.31537 135 3PX 0.19464 0.00000 -0.00848 0.00338 0.09623 136 3PY 0.00000 0.17400 0.00000 0.00000 0.00000 137 3PZ -0.00166 0.00000 0.17164 -0.00579 -0.00029 138 4XX 0.01437 0.00000 0.01432 0.00292 0.00567 139 4YY -0.00503 0.00000 -0.01331 -0.00795 -0.00201 140 4ZZ -0.00884 0.00000 0.00523 -0.00108 -0.00376 141 4XY 0.00000 -0.00857 0.00000 0.00000 0.00000 142 4XZ 0.01750 0.00000 -0.01310 0.00060 0.00783 143 4YZ 0.00000 -0.01626 0.00000 0.00000 0.00000 144 14 H 1S 0.25460 -0.00001 0.08492 0.10455 0.11552 145 2S 0.20014 -0.00001 0.06843 0.01980 0.08196 146 15 H 1S -0.16108 0.00001 0.20743 0.09241 -0.07688 147 2S -0.12986 0.00001 0.17649 0.00969 -0.06142 148 16 C 1S 0.01369 -0.05294 0.04216 0.00484 0.00078 149 2S -0.02560 0.11432 -0.08692 0.01017 -0.00571 150 2PX 0.00591 0.08424 -0.07960 0.02400 0.01763 151 2PY 0.04868 -0.17875 0.13635 -0.11340 0.02013 152 2PZ -0.06088 0.17361 -0.08152 0.07383 -0.03019 153 3S -0.02818 0.07463 -0.09527 -0.02468 0.00055 154 3PX 0.00324 0.04033 -0.02687 -0.00393 0.00696 155 3PY 0.01175 -0.04570 0.04875 -0.02364 0.00043 156 3PZ -0.01871 0.08014 -0.02725 0.01055 -0.01147 157 4XX 0.00769 -0.00363 0.00562 -0.00144 0.00248 158 4YY -0.00327 -0.00682 -0.00833 0.00116 -0.00081 159 4ZZ -0.00244 0.00305 0.01001 0.00223 -0.00101 160 4XY -0.00428 -0.00320 0.00474 -0.00649 -0.00251 161 4XZ 0.00654 0.00182 -0.00062 0.00161 0.00317 162 4YZ 0.00465 -0.00847 0.00352 -0.01206 0.00239 163 17 H 1S 0.00404 -0.04631 0.01414 -0.05409 0.00513 164 2S 0.00505 -0.07845 0.01812 -0.04479 0.00484 165 18 C 1S -0.01014 0.00122 -0.01389 0.02050 -0.00620 166 2S 0.02595 -0.00985 0.03186 -0.04111 0.01160 167 2PX 0.00050 -0.03562 0.03726 -0.04922 0.00653 168 2PY -0.00410 -0.02201 -0.01763 0.08736 -0.00656 169 2PZ 0.03393 -0.00425 0.00609 -0.01933 -0.00112 170 3S 0.05021 0.06259 0.06851 -0.03876 0.01814 171 3PX -0.00372 0.00215 0.02546 -0.01729 0.00140 172 3PY 0.00923 -0.04892 0.00344 0.02604 0.00222 173 3PZ 0.03111 0.01396 0.00485 -0.00286 0.00347 174 4XX -0.00059 0.00121 -0.00382 0.00251 0.00024 175 4YY 0.00197 -0.00315 0.00263 -0.00350 0.00101 176 4ZZ -0.00426 0.00379 -0.00390 0.00507 -0.00231 177 4XY 0.00209 -0.00474 0.00337 -0.00226 0.00052 178 4XZ -0.00236 0.00427 -0.00586 0.00353 -0.00113 179 4YZ 0.00075 -0.00217 0.00329 -0.00296 0.00075 180 19 H 1S -0.01112 0.02208 -0.02496 0.04658 -0.00340 181 2S -0.02348 0.04541 -0.04513 0.05248 -0.00984 182 20 C 1S 0.01370 0.05294 0.04216 0.00484 0.00078 183 2S -0.02561 -0.11431 -0.08692 0.01016 -0.00571 184 2PX 0.00590 -0.08426 -0.07961 0.02401 0.01763 185 2PY -0.04870 -0.17875 -0.13634 0.11341 -0.02014 186 2PZ -0.06089 -0.17360 -0.08152 0.07382 -0.03020 187 3S -0.02819 -0.07463 -0.09527 -0.02468 0.00055 188 3PX 0.00324 -0.04034 -0.02687 -0.00393 0.00696 189 3PY -0.01176 -0.04571 -0.04874 0.02365 -0.00044 190 3PZ -0.01872 -0.08014 -0.02725 0.01055 -0.01148 191 4XX 0.00769 0.00363 0.00562 -0.00144 0.00249 192 4YY -0.00327 0.00682 -0.00833 0.00116 -0.00081 193 4ZZ -0.00244 -0.00305 0.01001 0.00223 -0.00101 194 4XY 0.00428 -0.00320 -0.00474 0.00649 0.00250 195 4XZ 0.00654 -0.00182 -0.00062 0.00161 0.00317 196 4YZ -0.00465 -0.00847 -0.00352 0.01206 -0.00239 197 21 H 1S 0.00405 0.04631 0.01414 -0.05409 0.00513 198 2S 0.00505 0.07845 0.01812 -0.04479 0.00484 199 22 C 1S -0.01014 -0.00122 -0.01389 0.02050 -0.00620 200 2S 0.02595 0.00984 0.03186 -0.04111 0.01160 201 2PX 0.00050 0.03562 0.03726 -0.04923 0.00653 202 2PY 0.00410 -0.02201 0.01763 -0.08736 0.00655 203 2PZ 0.03392 0.00424 0.00609 -0.01933 -0.00112 204 3S 0.05021 -0.06259 0.06851 -0.03875 0.01813 205 3PX -0.00372 -0.00215 0.02546 -0.01729 0.00140 206 3PY -0.00923 -0.04892 -0.00344 -0.02604 -0.00222 207 3PZ 0.03111 -0.01396 0.00485 -0.00286 0.00347 208 4XX -0.00059 -0.00121 -0.00382 0.00251 0.00024 209 4YY 0.00197 0.00315 0.00263 -0.00350 0.00101 210 4ZZ -0.00426 -0.00379 -0.00390 0.00507 -0.00231 211 4XY -0.00209 -0.00474 -0.00337 0.00226 -0.00052 212 4XZ -0.00236 -0.00427 -0.00586 0.00353 -0.00113 213 4YZ -0.00075 -0.00217 -0.00329 0.00296 -0.00075 214 23 H 1S -0.01113 -0.02208 -0.02496 0.04658 -0.00340 215 2S -0.02348 -0.04541 -0.04513 0.05249 -0.00984 136 137 138 139 140 136 3PY 0.08615 137 3PZ 0.00000 0.09299 138 4XX 0.00000 0.00517 0.00136 139 4YY 0.00000 -0.00531 -0.00067 0.00136 140 4ZZ 0.00000 0.00316 -0.00003 -0.00014 0.00077 141 4XY -0.00344 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 -0.00582 0.00038 0.00011 -0.00059 143 4YZ -0.00652 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.03390 0.01308 -0.00885 -0.00479 145 2S 0.00000 0.01462 0.01117 -0.00594 -0.00437 146 15 H 1S 0.00000 0.09508 0.00197 -0.00783 0.00673 147 2S 0.00000 0.07279 0.00105 -0.00561 0.00638 148 16 C 1S -0.00832 0.00745 0.00201 -0.00355 -0.00031 149 2S 0.02930 -0.02435 -0.00424 0.00604 -0.00008 150 2PX 0.04887 -0.02087 -0.00658 0.00459 -0.00112 151 2PY -0.08053 0.05972 0.00374 0.00468 -0.00241 152 2PZ 0.09346 -0.04276 -0.00424 0.00594 -0.00544 153 3S 0.00571 -0.01528 -0.00672 0.00846 -0.00006 154 3PX 0.02095 -0.00289 -0.00246 0.00170 0.00013 155 3PY -0.01963 0.01042 0.00200 0.00116 -0.00112 156 3PZ 0.04240 -0.01664 -0.00108 0.00276 -0.00269 157 4XX -0.00141 -0.00079 0.00070 -0.00050 -0.00015 158 4YY -0.00284 -0.00182 -0.00051 0.00060 -0.00019 159 4ZZ 0.00211 0.00499 0.00016 -0.00049 0.00036 160 4XY -0.00205 0.00260 0.00010 0.00005 0.00011 161 4XZ 0.00034 0.00109 0.00025 -0.00009 -0.00009 162 4YZ -0.00439 0.00266 0.00014 0.00016 0.00008 163 17 H 1S -0.02630 0.01661 -0.00140 0.00677 -0.00225 164 2S -0.03437 0.02206 -0.00072 0.00426 -0.00162 165 18 C 1S 0.00288 -0.01041 -0.00145 0.00095 -0.00023 166 2S -0.01050 0.02208 0.00325 -0.00197 0.00060 167 2PX -0.03782 0.05816 0.00041 -0.00359 0.00690 168 2PY -0.01117 -0.03822 -0.00008 -0.00075 0.00106 169 2PZ -0.01735 -0.03225 0.00680 -0.00255 -0.00256 170 3S 0.03174 0.02662 0.00549 -0.00310 -0.00030 171 3PX -0.00266 0.03344 -0.00018 -0.00163 0.00333 172 3PY -0.02454 -0.00836 0.00094 -0.00111 0.00046 173 3PZ 0.00470 -0.02682 0.00432 -0.00154 -0.00239 174 4XX 0.00004 -0.00164 -0.00027 0.00002 0.00019 175 4YY -0.00062 0.00194 0.00012 0.00006 -0.00011 176 4ZZ 0.00191 -0.00282 -0.00022 0.00019 -0.00013 177 4XY -0.00381 0.00028 0.00024 0.00008 -0.00018 178 4XZ 0.00168 -0.00280 -0.00018 0.00011 -0.00001 179 4YZ -0.00221 0.00317 -0.00003 0.00008 0.00011 180 19 H 1S 0.02278 -0.02124 -0.00177 0.00101 -0.00072 181 2S 0.03508 -0.03041 -0.00270 0.00131 -0.00056 182 20 C 1S 0.00832 0.00745 0.00201 -0.00355 -0.00031 183 2S -0.02930 -0.02434 -0.00424 0.00604 -0.00008 184 2PX -0.04888 -0.02087 -0.00658 0.00459 -0.00112 185 2PY -0.08053 -0.05972 -0.00374 -0.00468 0.00241 186 2PZ -0.09345 -0.04275 -0.00424 0.00594 -0.00544 187 3S -0.00571 -0.01528 -0.00672 0.00846 -0.00006 188 3PX -0.02095 -0.00289 -0.00246 0.00170 0.00013 189 3PY -0.01963 -0.01042 -0.00200 -0.00116 0.00112 190 3PZ -0.04240 -0.01664 -0.00108 0.00276 -0.00269 191 4XX 0.00141 -0.00079 0.00070 -0.00050 -0.00015 192 4YY 0.00284 -0.00182 -0.00051 0.00060 -0.00019 193 4ZZ -0.00211 0.00499 0.00016 -0.00049 0.00036 194 4XY -0.00205 -0.00260 -0.00010 -0.00005 -0.00011 195 4XZ -0.00034 0.00109 0.00025 -0.00009 -0.00009 196 4YZ -0.00439 -0.00266 -0.00014 -0.00016 -0.00008 197 21 H 1S 0.02630 0.01661 -0.00140 0.00677 -0.00225 198 2S 0.03437 0.02206 -0.00072 0.00426 -0.00162 199 22 C 1S -0.00288 -0.01041 -0.00145 0.00095 -0.00023 200 2S 0.01050 0.02208 0.00325 -0.00197 0.00060 201 2PX 0.03782 0.05816 0.00042 -0.00359 0.00690 202 2PY -0.01118 0.03821 0.00008 0.00075 -0.00106 203 2PZ 0.01735 -0.03225 0.00680 -0.00255 -0.00256 204 3S -0.03174 0.02662 0.00549 -0.00310 -0.00030 205 3PX 0.00266 0.03344 -0.00018 -0.00163 0.00333 206 3PY -0.02454 0.00836 -0.00094 0.00111 -0.00046 207 3PZ -0.00470 -0.02682 0.00432 -0.00154 -0.00239 208 4XX -0.00004 -0.00164 -0.00027 0.00002 0.00019 209 4YY 0.00062 0.00194 0.00012 0.00006 -0.00011 210 4ZZ -0.00191 -0.00282 -0.00022 0.00019 -0.00013 211 4XY -0.00381 -0.00028 -0.00024 -0.00008 0.00018 212 4XZ -0.00168 -0.00281 -0.00018 0.00011 -0.00001 213 4YZ -0.00221 -0.00317 0.00003 -0.00008 -0.00011 214 23 H 1S -0.02278 -0.02124 -0.00177 0.00101 -0.00072 215 2S -0.03508 -0.03041 -0.00270 0.00131 -0.00056 141 142 143 144 145 141 4XY 0.00076 142 4XZ 0.00000 0.00164 143 4YZ 0.00019 0.00000 0.00111 144 14 H 1S 0.00000 0.00921 0.00000 0.21329 145 2S 0.00000 0.00874 0.00000 0.15282 0.13978 146 15 H 1S 0.00000 -0.01452 0.00000 -0.02248 -0.04183 147 2S 0.00000 -0.01325 0.00000 -0.04153 -0.03934 148 16 C 1S 0.00221 -0.00203 0.00495 0.00787 0.01093 149 2S -0.00436 0.00388 -0.01002 -0.01727 -0.01961 150 2PX 0.00845 -0.00382 -0.00632 -0.01652 -0.04843 151 2PY 0.00456 -0.00486 0.00988 0.01558 0.02670 152 2PZ -0.00719 -0.00064 -0.00069 -0.02926 -0.03365 153 3S -0.00361 0.00170 -0.00934 -0.03687 -0.04454 154 3PX 0.00634 -0.00124 -0.00529 -0.00847 -0.01891 155 3PY 0.00210 -0.00136 0.00247 0.00795 0.01766 156 3PZ -0.00496 0.00037 0.00051 -0.01133 -0.00531 157 4XX -0.00008 0.00026 0.00027 0.00497 0.00637 158 4YY 0.00025 0.00007 0.00048 -0.00263 -0.00351 159 4ZZ 0.00016 -0.00065 -0.00015 0.00063 -0.00087 160 4XY -0.00008 -0.00010 0.00008 -0.00275 -0.00026 161 4XZ -0.00017 0.00052 -0.00019 0.00505 0.00360 162 4YZ 0.00015 0.00009 0.00029 -0.00003 0.00169 163 17 H 1S 0.00106 -0.00149 0.00221 -0.00923 -0.00712 164 2S 0.00094 -0.00129 0.00539 -0.00573 -0.00702 165 18 C 1S 0.00115 -0.00133 0.00069 -0.00834 -0.01086 166 2S -0.00249 0.00299 -0.00116 0.01995 0.02642 167 2PX -0.00036 0.00194 -0.00407 0.00742 0.00305 168 2PY -0.00076 0.00077 0.00063 0.00452 0.00239 169 2PZ -0.00700 0.00833 0.00039 0.03274 0.07087 170 3S -0.00052 0.00216 -0.00435 0.03827 0.04612 171 3PX 0.00243 -0.00027 -0.00281 0.00169 -0.00373 172 3PY -0.00049 0.00085 0.00253 0.01025 0.00928 173 3PZ -0.00288 0.00430 0.00072 0.02380 0.04475 174 4XX 0.00020 -0.00005 -0.00035 -0.00093 -0.00185 175 4YY 0.00027 -0.00003 0.00037 0.00095 0.00093 176 4ZZ -0.00029 -0.00005 0.00002 -0.00214 -0.00190 177 4XY 0.00000 0.00001 -0.00016 0.00132 0.00220 178 4XZ -0.00023 0.00028 -0.00024 -0.00125 -0.00103 179 4YZ -0.00042 -0.00018 0.00010 0.00026 -0.00046 180 19 H 1S 0.00154 -0.00148 0.00048 -0.00900 -0.01792 181 2S 0.00226 -0.00105 -0.00042 -0.01771 -0.02383 182 20 C 1S -0.00221 -0.00203 -0.00495 0.00787 0.01093 183 2S 0.00436 0.00388 0.01002 -0.01727 -0.01961 184 2PX -0.00845 -0.00382 0.00632 -0.01653 -0.04844 185 2PY 0.00456 0.00486 0.00988 -0.01558 -0.02669 186 2PZ 0.00719 -0.00064 0.00069 -0.02926 -0.03365 187 3S 0.00361 0.00170 0.00934 -0.03687 -0.04454 188 3PX -0.00634 -0.00124 0.00529 -0.00847 -0.01891 189 3PY 0.00210 0.00136 0.00247 -0.00795 -0.01765 190 3PZ 0.00496 0.00037 -0.00051 -0.01133 -0.00531 191 4XX 0.00008 0.00026 -0.00027 0.00497 0.00637 192 4YY -0.00025 0.00007 -0.00048 -0.00263 -0.00351 193 4ZZ -0.00016 -0.00065 0.00015 0.00063 -0.00087 194 4XY -0.00008 0.00010 0.00008 0.00275 0.00026 195 4XZ 0.00017 0.00052 0.00019 0.00505 0.00360 196 4YZ 0.00015 -0.00009 0.00029 0.00003 -0.00169 197 21 H 1S -0.00106 -0.00149 -0.00221 -0.00923 -0.00712 198 2S -0.00094 -0.00129 -0.00539 -0.00573 -0.00702 199 22 C 1S -0.00115 -0.00133 -0.00069 -0.00834 -0.01086 200 2S 0.00249 0.00299 0.00116 0.01995 0.02642 201 2PX 0.00036 0.00194 0.00407 0.00742 0.00305 202 2PY -0.00076 -0.00077 0.00063 -0.00452 -0.00239 203 2PZ 0.00700 0.00833 -0.00039 0.03274 0.07087 204 3S 0.00052 0.00216 0.00435 0.03827 0.04612 205 3PX -0.00243 -0.00027 0.00281 0.00169 -0.00373 206 3PY -0.00049 -0.00085 0.00253 -0.01025 -0.00927 207 3PZ 0.00288 0.00430 -0.00072 0.02380 0.04475 208 4XX -0.00020 -0.00005 0.00035 -0.00093 -0.00185 209 4YY -0.00027 -0.00003 -0.00037 0.00095 0.00093 210 4ZZ 0.00029 -0.00005 -0.00002 -0.00214 -0.00190 211 4XY 0.00000 -0.00001 -0.00016 -0.00131 -0.00220 212 4XZ 0.00023 0.00028 0.00024 -0.00125 -0.00103 213 4YZ -0.00042 0.00018 0.00010 -0.00026 0.00046 214 23 H 1S -0.00154 -0.00148 -0.00048 -0.00900 -0.01792 215 2S -0.00226 -0.00105 0.00042 -0.01771 -0.02383 146 147 148 149 150 146 15 H 1S 0.20917 147 2S 0.15545 0.13898 148 16 C 1S 0.00924 0.01403 2.05588 149 2S -0.02396 -0.03102 -0.06347 0.33137 150 2PX -0.01837 -0.01334 0.00188 -0.00585 0.36492 151 2PY 0.01691 0.03576 -0.00382 -0.00245 0.01260 152 2PZ -0.00363 -0.02833 -0.00082 0.00298 0.05574 153 3S -0.03165 -0.03246 -0.20650 0.31271 0.02760 154 3PX -0.00839 -0.00469 -0.00613 0.01452 0.19123 155 3PY 0.00939 0.01610 0.01021 0.00362 0.00867 156 3PZ -0.00847 -0.01497 0.00534 -0.00134 -0.02110 157 4XX -0.00180 0.00055 -0.01198 -0.01144 -0.01109 158 4YY -0.00181 -0.00311 -0.01922 0.00304 0.00899 159 4ZZ 0.00740 0.00601 -0.01278 -0.00997 0.00512 160 4XY 0.00219 0.00230 -0.00142 0.00304 -0.00718 161 4XZ -0.00249 -0.00373 -0.00284 0.00631 -0.00562 162 4YZ -0.00300 -0.00017 -0.00101 0.00193 -0.00287 163 17 H 1S -0.00518 -0.00145 -0.06339 0.11899 0.04900 164 2S -0.00203 -0.00293 -0.01474 0.02691 0.01755 165 18 C 1S 0.00105 0.00012 0.01661 -0.03093 0.06077 166 2S -0.00345 -0.00153 -0.03337 0.05743 -0.12957 167 2PX 0.02092 0.00980 -0.06375 0.12763 -0.08134 168 2PY -0.00265 -0.00282 -0.02727 0.06242 -0.11175 169 2PZ -0.03262 -0.01651 -0.03649 0.07604 -0.25160 170 3S 0.00175 0.00804 0.01473 0.00771 -0.05526 171 3PX 0.01676 0.00722 -0.00613 0.02920 0.03267 172 3PY -0.00108 -0.00083 -0.00666 0.01128 -0.07570 173 3PZ -0.02315 -0.00888 0.00609 0.00235 -0.10302 174 4XX -0.00060 -0.00017 -0.00285 0.00531 0.00576 175 4YY -0.00008 0.00005 0.00245 -0.00591 0.00620 176 4ZZ 0.00024 -0.00083 -0.00068 0.00089 -0.00259 177 4XY -0.00013 0.00078 -0.00310 0.00586 -0.00403 178 4XZ -0.00159 -0.00235 -0.00415 0.00779 -0.00543 179 4YZ 0.00129 0.00096 -0.00245 0.00444 -0.00626 180 19 H 1S -0.00157 -0.00398 0.01289 -0.02687 0.03861 181 2S -0.00570 -0.00896 0.01717 -0.02960 0.07836 182 20 C 1S 0.00924 0.01403 -0.00485 0.00907 -0.00095 183 2S -0.02396 -0.03102 0.00907 -0.02458 -0.00302 184 2PX -0.01837 -0.01335 -0.00095 -0.00302 -0.07823 185 2PY -0.01690 -0.03576 0.01325 -0.03580 -0.00337 186 2PZ -0.00363 -0.02833 -0.00701 0.01296 0.05019 187 3S -0.03165 -0.03246 0.02225 -0.03448 0.05580 188 3PX -0.00839 -0.00469 0.00221 -0.00760 -0.09070 189 3PY -0.00939 -0.01610 0.01002 -0.01434 0.03458 190 3PZ -0.00847 -0.01497 -0.00586 0.00785 0.04062 191 4XX -0.00180 0.00055 0.00059 -0.00170 -0.00064 192 4YY -0.00181 -0.00311 -0.00299 0.00643 0.00321 193 4ZZ 0.00740 0.00601 0.00080 -0.00256 -0.00277 194 4XY -0.00219 -0.00230 -0.00042 0.00108 0.00037 195 4XZ -0.00249 -0.00373 0.00034 -0.00056 0.00009 196 4YZ 0.00300 0.00017 -0.00007 -0.00038 -0.00110 197 21 H 1S -0.00518 -0.00145 -0.00895 0.02085 0.01221 198 2S -0.00203 -0.00293 -0.01154 0.02975 0.03652 199 22 C 1S 0.00104 0.00012 -0.00481 0.01206 -0.00706 200 2S -0.00345 -0.00153 0.01159 -0.02776 0.02539 201 2PX 0.02092 0.00980 0.00660 -0.01693 -0.00238 202 2PY 0.00265 0.00282 0.01019 -0.03248 0.03181 203 2PZ -0.03262 -0.01651 0.00882 -0.01685 0.01121 204 3S 0.00175 0.00803 0.00543 -0.03023 -0.05690 205 3PX 0.01676 0.00722 -0.00288 -0.00141 -0.05259 206 3PY 0.00107 0.00083 0.00290 -0.01487 -0.00911 207 3PZ -0.02315 -0.00888 -0.00091 -0.00175 -0.02062 208 4XX -0.00060 -0.00017 0.00029 -0.00032 -0.00222 209 4YY -0.00008 0.00005 -0.00146 0.00318 -0.00361 210 4ZZ 0.00024 -0.00083 -0.00027 0.00094 0.00230 211 4XY 0.00013 -0.00078 -0.00212 0.00454 -0.00154 212 4XZ -0.00159 -0.00235 -0.00020 0.00064 -0.00035 213 4YZ -0.00129 -0.00096 -0.00113 0.00238 -0.01048 214 23 H 1S -0.00157 -0.00398 -0.00892 0.02090 -0.02526 215 2S -0.00570 -0.00896 -0.01359 0.02920 -0.05793 151 152 153 154 155 151 2PY 0.42724 152 2PZ 0.00473 0.35264 153 3S 0.02673 -0.02525 0.34823 154 3PX -0.01420 -0.03487 0.02863 0.12347 155 3PY 0.13562 0.00839 -0.00098 0.00059 0.05500 156 3PZ 0.00761 0.16583 -0.01742 -0.04274 0.00415 157 4XX -0.00331 -0.00456 -0.01294 -0.00519 0.00009 158 4YY 0.01392 0.00980 0.00628 0.00208 0.00352 159 4ZZ -0.00565 -0.00433 -0.00800 0.00349 -0.00209 160 4XY 0.00492 -0.00270 0.00333 -0.00275 0.00110 161 4XZ -0.00313 -0.00387 0.00569 -0.00165 -0.00176 162 4YZ 0.01288 -0.00898 0.00441 -0.00057 0.00286 163 17 H 1S 0.25521 0.05991 0.13648 0.00947 0.07951 164 2S 0.20899 0.05505 0.04307 -0.01125 0.05456 165 18 C 1S 0.02177 0.04385 -0.00856 0.01218 0.00926 166 2S -0.03983 -0.09118 0.03680 -0.03679 -0.02392 167 2PX -0.07813 -0.23186 0.16443 0.00121 -0.04969 168 2PY -0.01339 -0.07214 0.01461 -0.04881 0.02218 169 2PZ -0.03700 0.00969 0.03333 -0.13174 0.00429 170 3S -0.07069 -0.06901 -0.03004 0.00989 -0.01881 171 3PX -0.03497 -0.10234 0.04555 0.04189 -0.01923 172 3PY 0.02112 -0.03896 -0.00302 -0.03888 0.01220 173 3PZ -0.00813 0.04226 -0.03364 -0.05938 0.01420 174 4XX -0.00508 -0.00738 0.00594 0.00454 -0.00107 175 4YY 0.01054 0.00518 -0.00498 0.00198 0.00297 176 4ZZ -0.00208 0.00936 -0.00067 -0.00330 0.00017 177 4XY 0.00532 -0.00570 0.00785 -0.00115 0.00216 178 4XZ -0.00702 0.00061 0.00508 -0.00191 -0.00177 179 4YZ 0.00480 -0.00117 0.00803 -0.00470 -0.00037 180 19 H 1S -0.00372 0.02927 -0.05788 0.02139 0.00933 181 2S -0.01894 0.05450 -0.05990 0.03822 0.00846 182 20 C 1S -0.01325 -0.00701 0.02225 0.00221 -0.01002 183 2S 0.03581 0.01296 -0.03448 -0.00760 0.01434 184 2PX 0.00339 0.05019 0.05580 -0.09070 -0.03457 185 2PY 0.03928 -0.00105 -0.05706 -0.02305 0.01047 186 2PZ 0.00103 -0.07579 0.05607 0.05082 0.00166 187 3S 0.05706 0.05607 -0.03039 0.01283 0.01145 188 3PX 0.02307 0.05081 0.01284 -0.08255 -0.01229 189 3PY 0.01047 -0.00167 -0.01145 0.01230 -0.00374 190 3PZ 0.01624 -0.05625 0.02699 0.04129 0.00865 191 4XX 0.00310 -0.00113 -0.00491 0.00034 0.00320 192 4YY -0.01255 0.00349 0.00857 0.00228 -0.00519 193 4ZZ 0.00549 -0.00251 -0.00106 -0.00255 0.00078 194 4XY -0.00101 -0.00120 0.00207 -0.00104 -0.00058 195 4XZ 0.00165 -0.00117 -0.00104 0.00030 0.00020 196 4YZ 0.00053 0.00121 -0.00086 -0.00154 0.00086 197 21 H 1S -0.02911 0.00809 0.04281 0.01645 -0.01300 198 2S -0.05780 -0.00213 0.05260 0.03534 -0.02475 199 22 C 1S -0.01466 -0.00217 0.01071 -0.00449 -0.00304 200 2S 0.03290 0.00853 -0.03497 0.01699 0.01204 201 2PX 0.01893 -0.00602 -0.04384 -0.00151 -0.00833 202 2PY 0.02053 0.02545 0.00131 0.01817 -0.02631 203 2PZ 0.01383 -0.00561 -0.09319 0.03877 0.04483 204 3S 0.11051 -0.00834 -0.02761 -0.03815 0.03542 205 3PX 0.01439 -0.00606 -0.00071 -0.03562 -0.01020 206 3PY 0.03734 0.01099 0.00414 -0.01171 -0.00165 207 3PZ 0.00538 -0.02113 -0.03717 0.00684 0.02569 208 4XX 0.00025 0.00216 -0.00086 -0.00327 -0.00008 209 4YY -0.00440 -0.00305 0.00462 -0.00050 -0.00262 210 4ZZ -0.00072 -0.00105 0.00077 0.00186 0.00089 211 4XY -0.00488 -0.00886 0.00771 0.00016 -0.00284 212 4XZ -0.00074 -0.00032 -0.00031 -0.00013 0.00053 213 4YZ -0.00275 0.00217 0.00203 -0.00694 -0.00063 214 23 H 1S -0.01546 -0.01355 0.04296 -0.02337 -0.00293 215 2S -0.02838 -0.02456 0.04959 -0.03988 -0.00922 156 157 158 159 160 156 3PZ 0.08841 157 4XX -0.00041 0.00154 158 4YY 0.00334 -0.00081 0.00174 159 4ZZ -0.00282 0.00022 -0.00043 0.00111 160 4XY -0.00016 0.00001 0.00011 -0.00025 0.00062 161 4XZ -0.00100 -0.00009 -0.00020 -0.00008 0.00005 162 4YZ -0.00322 -0.00006 0.00029 -0.00027 0.00046 163 17 H 1S 0.02549 -0.00857 0.01352 -0.00743 0.00360 164 2S 0.02620 -0.00561 0.01161 -0.00495 0.00315 165 18 C 1S 0.00654 -0.00329 0.00285 -0.00003 -0.00282 166 2S -0.01741 0.00590 -0.00619 -0.00053 0.00566 167 2PX -0.10594 -0.00717 -0.00444 0.00132 0.00467 168 2PY -0.02986 0.00462 -0.00939 0.00022 -0.00687 169 2PZ 0.03361 0.01058 -0.00539 -0.01107 0.00707 170 3S -0.01507 0.00777 -0.01008 0.00326 0.00257 171 3PX -0.05579 -0.00510 -0.00163 0.00358 0.00020 172 3PY -0.01165 0.00277 -0.00248 -0.00104 -0.00116 173 3PZ 0.03288 0.00766 -0.00298 -0.00530 0.00205 174 4XX -0.00487 -0.00029 -0.00024 0.00017 -0.00034 175 4YY 0.00213 -0.00018 0.00074 -0.00004 0.00016 176 4ZZ 0.00447 -0.00004 0.00006 -0.00016 -0.00024 177 4XY -0.00268 0.00013 -0.00006 -0.00039 0.00034 178 4XZ 0.00090 0.00005 -0.00028 -0.00018 -0.00006 179 4YZ 0.00044 -0.00038 0.00020 -0.00017 0.00026 180 19 H 1S 0.01195 0.00248 -0.00235 0.00349 -0.00496 181 2S 0.01559 0.00025 -0.00069 0.00325 -0.00590 182 20 C 1S -0.00586 0.00059 -0.00299 0.00080 0.00042 183 2S 0.00786 -0.00170 0.00643 -0.00256 -0.00108 184 2PX 0.04062 -0.00064 0.00321 -0.00277 -0.00037 185 2PY -0.01625 -0.00310 0.01255 -0.00549 -0.00100 186 2PZ -0.05625 -0.00113 0.00349 -0.00251 0.00120 187 3S 0.02699 -0.00491 0.00857 -0.00106 -0.00206 188 3PX 0.04129 0.00034 0.00228 -0.00255 0.00104 189 3PY -0.00866 -0.00320 0.00519 -0.00078 -0.00058 190 3PZ -0.03855 -0.00068 0.00160 -0.00101 0.00110 191 4XX -0.00068 0.00069 -0.00038 -0.00012 0.00002 192 4YY 0.00160 -0.00038 -0.00010 0.00001 0.00001 193 4ZZ -0.00101 -0.00012 0.00001 0.00033 0.00006 194 4XY -0.00110 -0.00002 -0.00001 -0.00006 -0.00038 195 4XZ -0.00052 -0.00019 0.00022 -0.00001 -0.00007 196 4YZ -0.00060 -0.00005 0.00033 -0.00016 -0.00017 197 21 H 1S 0.01188 -0.00009 -0.00369 0.00170 0.00058 198 2S 0.00168 -0.00140 -0.00398 0.00255 0.00069 199 22 C 1S -0.00117 0.00006 -0.00137 0.00033 -0.00168 200 2S 0.00373 -0.00024 0.00342 -0.00019 0.00324 201 2PX 0.00614 -0.00646 0.00372 0.00349 -0.00009 202 2PY 0.02220 -0.00128 0.00662 -0.00092 0.00814 203 2PZ -0.00821 0.00796 -0.00094 -0.00422 0.00180 204 3S 0.00418 0.00250 0.00368 -0.00294 0.00464 205 3PX 0.00835 -0.00306 0.00113 0.00131 0.00054 206 3PY 0.01053 -0.00066 0.00399 -0.00157 0.00302 207 3PZ -0.01162 0.00663 -0.00248 -0.00314 0.00117 208 4XX 0.00124 -0.00010 0.00008 -0.00003 -0.00033 209 4YY -0.00033 0.00017 -0.00041 0.00007 0.00031 210 4ZZ -0.00169 -0.00009 0.00003 -0.00005 -0.00021 211 4XY -0.00482 -0.00036 -0.00004 0.00000 0.00008 212 4XZ -0.00076 -0.00011 0.00023 -0.00018 -0.00010 213 4YZ 0.00190 0.00037 -0.00012 -0.00047 0.00016 214 23 H 1S -0.01061 -0.00009 -0.00184 -0.00045 -0.00181 215 2S -0.01231 0.00043 -0.00218 -0.00148 -0.00159 161 162 163 164 165 161 4XZ 0.00068 162 4YZ 0.00010 0.00095 163 17 H 1S -0.00054 0.00746 0.21329 164 2S -0.00096 0.00642 0.15226 0.13687 165 18 C 1S -0.00455 -0.00200 0.01219 0.01116 2.05350 166 2S 0.00869 0.00420 -0.02477 -0.01992 -0.06403 167 2PX 0.00687 0.00690 -0.02916 -0.03480 0.00214 168 2PY 0.00404 -0.00524 -0.03156 -0.05771 -0.00016 169 2PZ -0.00016 0.00129 -0.01806 -0.02618 -0.00061 170 3S 0.00620 0.00070 -0.06204 -0.05686 -0.16656 171 3PX 0.00255 0.00192 -0.01869 -0.01982 0.00541 172 3PY 0.00177 -0.00013 -0.00221 -0.00506 -0.00323 173 3PZ -0.00192 -0.00093 -0.01316 -0.01485 0.00294 174 4XX 0.00002 -0.00014 -0.00207 -0.00404 -0.01548 175 4YY -0.00023 0.00032 0.00615 0.00678 -0.01744 176 4ZZ -0.00013 -0.00049 -0.00030 -0.00054 -0.01465 177 4XY -0.00012 0.00033 0.00403 0.00129 0.00183 178 4XZ 0.00044 -0.00027 -0.00205 -0.00317 -0.00454 179 4YZ 0.00012 0.00039 0.00433 0.00398 0.00208 180 19 H 1S 0.00238 -0.00423 -0.01567 -0.01675 -0.06256 181 2S 0.00011 -0.00553 -0.01747 -0.02006 -0.01360 182 20 C 1S 0.00034 0.00007 -0.00895 -0.01154 -0.00481 183 2S -0.00056 0.00038 0.02085 0.02975 0.01206 184 2PX 0.00009 0.00110 0.01221 0.03652 -0.00706 185 2PY -0.00165 0.00053 0.02911 0.05779 0.01466 186 2PZ -0.00117 -0.00121 0.00809 -0.00212 -0.00217 187 3S -0.00104 0.00086 0.04281 0.05260 0.01071 188 3PX 0.00031 0.00153 0.01645 0.03535 -0.00449 189 3PY -0.00020 0.00086 0.01299 0.02475 0.00304 190 3PZ -0.00052 0.00060 0.01189 0.00168 -0.00117 191 4XX -0.00019 0.00005 -0.00009 -0.00140 0.00006 192 4YY 0.00022 -0.00033 -0.00369 -0.00398 -0.00137 193 4ZZ -0.00001 0.00016 0.00170 0.00255 0.00033 194 4XY 0.00007 -0.00017 -0.00058 -0.00069 0.00168 195 4XZ 0.00031 0.00011 0.00092 0.00156 0.00002 196 4YZ -0.00011 -0.00036 0.00042 0.00061 0.00158 197 21 H 1S 0.00092 -0.00042 -0.01139 -0.02246 -0.00894 198 2S 0.00156 -0.00061 -0.02246 -0.03171 -0.01189 199 22 C 1S 0.00002 -0.00158 -0.00894 -0.01189 0.01690 200 2S 0.00005 0.00346 0.02001 0.02558 -0.03343 201 2PX 0.00359 0.00332 0.01118 0.03473 0.00498 202 2PY 0.00046 0.00660 0.03151 0.05913 -0.07810 203 2PZ -0.00303 -0.00059 -0.00509 -0.02090 -0.00017 204 3S -0.00054 0.00576 0.05361 0.05627 -0.00183 205 3PX 0.00289 0.00202 0.00669 0.02228 0.00117 206 3PY -0.00038 0.00296 0.02768 0.03802 -0.01159 207 3PZ -0.00182 -0.00036 -0.00887 -0.02184 -0.00185 208 4XX -0.00007 -0.00013 -0.00010 0.00044 0.00281 209 4YY 0.00034 0.00016 -0.00202 -0.00194 -0.00697 210 4ZZ -0.00013 -0.00031 -0.00038 -0.00140 0.00264 211 4XY 0.00020 0.00013 -0.00188 -0.00171 0.00023 212 4XZ 0.00001 -0.00012 -0.00009 -0.00018 0.00085 213 4YZ -0.00007 -0.00009 -0.00132 -0.00109 0.00014 214 23 H 1S -0.00009 -0.00180 -0.00984 -0.01818 0.01288 215 2S 0.00035 -0.00196 -0.01777 -0.02241 0.01472 166 167 168 169 170 166 2S 0.33137 167 2PX 0.00416 0.37395 168 2PY -0.00369 -0.00817 0.41906 169 2PZ 0.00592 0.04445 -0.00046 0.37854 170 3S 0.25599 -0.04393 0.01077 -0.02274 0.26431 171 3PX -0.02252 0.15185 -0.00259 -0.05817 -0.01633 172 3PY 0.01831 0.00383 0.13604 0.02126 0.00276 173 3PZ -0.01329 -0.05149 0.01065 0.18501 -0.00399 174 4XX -0.00686 0.00773 0.00925 -0.00378 -0.00372 175 4YY -0.00235 -0.00622 -0.01282 -0.00470 -0.00155 176 4ZZ -0.00825 -0.00499 0.00785 0.00346 -0.00579 177 4XY -0.00345 0.00612 -0.00265 0.01195 -0.00471 178 4XZ 0.00957 -0.00063 0.01006 0.00095 0.00750 179 4YZ -0.00383 0.01126 -0.00419 0.00440 -0.00806 180 19 H 1S 0.11660 -0.15486 0.15405 -0.15071 0.12989 181 2S 0.02417 -0.13607 0.13143 -0.13520 0.05903 182 20 C 1S 0.01159 0.00660 -0.01019 0.00881 0.00543 183 2S -0.02776 -0.01693 0.03248 -0.01684 -0.03023 184 2PX 0.02539 -0.00239 -0.03180 0.01121 -0.05691 185 2PY -0.03291 -0.01893 0.02053 -0.01383 -0.11050 186 2PZ 0.00854 -0.00602 -0.02545 -0.00561 -0.00834 187 3S -0.03497 -0.04384 -0.00131 -0.09319 -0.02761 188 3PX 0.01698 -0.00152 -0.01818 0.03877 -0.03815 189 3PY -0.01205 0.00833 -0.02631 -0.04483 -0.03542 190 3PZ 0.00373 0.00614 -0.02220 -0.00821 0.00417 191 4XX -0.00024 -0.00646 0.00128 0.00796 0.00250 192 4YY 0.00342 0.00372 -0.00662 -0.00094 0.00368 193 4ZZ -0.00019 0.00349 0.00092 -0.00422 -0.00294 194 4XY -0.00324 0.00010 0.00814 -0.00180 -0.00464 195 4XZ 0.00005 0.00359 -0.00046 -0.00303 -0.00054 196 4YZ -0.00346 -0.00332 0.00660 0.00059 -0.00576 197 21 H 1S 0.02001 0.01118 -0.03152 -0.00509 0.05362 198 2S 0.02558 0.03473 -0.05914 -0.02089 0.05627 199 22 C 1S -0.03343 0.00499 0.07810 -0.00017 -0.00183 200 2S 0.05785 -0.01193 -0.16129 -0.00811 0.03542 201 2PX -0.01192 0.10561 0.01749 -0.09828 -0.00458 202 2PY 0.16130 -0.01753 -0.31806 -0.01665 0.11755 203 2PZ -0.00811 -0.09828 0.01668 0.13416 0.06612 204 3S 0.03542 -0.00461 -0.11755 0.06613 -0.01446 205 3PX 0.00667 0.07478 0.02475 -0.03430 -0.01609 206 3PY 0.04016 -0.00662 -0.09532 0.00411 0.00991 207 3PZ 0.00501 -0.05778 0.02658 0.10935 0.03627 208 4XX -0.00636 0.00053 0.00996 -0.00098 -0.00698 209 4YY 0.01254 0.00247 -0.00645 0.00115 0.01057 210 4ZZ -0.00615 -0.00111 0.00861 -0.00050 -0.00447 211 4XY 0.00003 0.01308 -0.00141 -0.00028 -0.00465 212 4XZ -0.00218 0.00024 0.00341 0.00030 -0.00360 213 4YZ -0.00014 0.00005 0.00030 0.01363 -0.00430 214 23 H 1S -0.02651 0.01715 0.04449 0.01075 -0.06040 215 2S -0.02540 0.03285 0.08019 0.03468 -0.06446 171 172 173 174 175 171 3PX 0.08671 172 3PY -0.00756 0.05455 173 3PZ -0.05485 0.01118 0.11047 174 4XX 0.00468 0.00171 -0.00276 0.00095 175 4YY -0.00134 -0.00352 -0.00105 -0.00035 0.00112 176 4ZZ -0.00263 0.00197 0.00273 0.00025 -0.00011 177 4XY 0.00015 -0.00028 0.00461 0.00010 -0.00011 178 4XZ -0.00107 0.00322 0.00012 0.00008 -0.00045 179 4YZ 0.00265 -0.00019 -0.00079 -0.00002 0.00001 180 19 H 1S -0.04108 0.04419 -0.04702 -0.00006 -0.00144 181 2S -0.02578 0.02900 -0.03689 0.00166 -0.00090 182 20 C 1S -0.00288 -0.00290 -0.00091 0.00029 -0.00146 183 2S -0.00141 0.01487 -0.00175 -0.00032 0.00318 184 2PX -0.05259 0.00912 -0.02062 -0.00222 -0.00361 185 2PY -0.01438 0.03734 -0.00538 -0.00025 0.00440 186 2PZ -0.00606 -0.01099 -0.02113 0.00216 -0.00306 187 3S -0.00072 -0.00414 -0.03716 -0.00086 0.00463 188 3PX -0.03562 0.01171 0.00683 -0.00327 -0.00050 189 3PY 0.01020 -0.00165 -0.02569 0.00008 0.00262 190 3PZ 0.00835 -0.01053 -0.01162 0.00124 -0.00033 191 4XX -0.00306 0.00066 0.00663 -0.00010 0.00017 192 4YY 0.00113 -0.00399 -0.00248 0.00008 -0.00041 193 4ZZ 0.00131 0.00157 -0.00314 -0.00003 0.00007 194 4XY -0.00054 0.00301 -0.00117 0.00033 -0.00031 195 4XZ 0.00289 0.00038 -0.00182 -0.00007 0.00034 196 4YZ -0.00202 0.00296 0.00036 0.00013 -0.00016 197 21 H 1S 0.00669 -0.02768 -0.00887 -0.00010 -0.00202 198 2S 0.02228 -0.03802 -0.02184 0.00044 -0.00194 199 22 C 1S 0.00117 0.01159 -0.00185 0.00281 -0.00697 200 2S 0.00667 -0.04016 0.00501 -0.00636 0.01254 201 2PX 0.07478 0.00659 -0.05778 0.00053 0.00248 202 2PY -0.02477 -0.09531 -0.02656 -0.00996 0.00645 203 2PZ -0.03431 -0.00410 0.10935 -0.00098 0.00115 204 3S -0.01609 -0.00991 0.03627 -0.00698 0.01057 205 3PX 0.03318 0.01625 -0.03298 -0.00024 -0.00034 206 3PY -0.01626 -0.02209 -0.00699 -0.00360 0.00204 207 3PZ -0.03298 0.00700 0.07585 -0.00025 -0.00107 208 4XX -0.00024 0.00360 -0.00025 0.00029 -0.00024 209 4YY -0.00034 -0.00204 -0.00107 -0.00024 -0.00017 210 4ZZ 0.00033 0.00209 -0.00002 0.00039 -0.00033 211 4XY 0.00493 0.00032 -0.00341 0.00032 -0.00016 212 4XZ 0.00062 0.00161 0.00039 0.00007 0.00021 213 4YZ -0.00376 0.00169 0.00641 -0.00018 -0.00011 214 23 H 1S -0.00143 0.02306 -0.00140 0.00153 0.00058 215 2S -0.00416 0.03583 0.00459 0.00254 -0.00296 176 177 178 179 180 176 4ZZ 0.00080 177 4XY -0.00007 0.00112 178 4XZ 0.00015 -0.00029 0.00077 179 4YZ 0.00003 0.00050 -0.00029 0.00107 180 19 H 1S 0.00090 -0.00998 0.00774 -0.00984 0.21483 181 2S 0.00251 -0.00889 0.00510 -0.00904 0.16356 182 20 C 1S -0.00027 0.00212 -0.00020 0.00113 -0.00892 183 2S 0.00094 -0.00454 0.00064 -0.00238 0.02090 184 2PX 0.00230 0.00154 -0.00035 0.01048 -0.02526 185 2PY 0.00072 -0.00488 0.00074 -0.00275 0.01547 186 2PZ -0.00105 0.00886 -0.00032 -0.00217 -0.01355 187 3S 0.00077 -0.00771 -0.00031 -0.00203 0.04296 188 3PX 0.00186 -0.00016 -0.00013 0.00695 -0.02337 189 3PY -0.00089 -0.00284 -0.00053 -0.00063 0.00293 190 3PZ -0.00169 0.00482 -0.00076 -0.00190 -0.01061 191 4XX -0.00009 0.00036 -0.00011 -0.00037 -0.00009 192 4YY 0.00003 0.00004 0.00023 0.00012 -0.00184 193 4ZZ -0.00005 0.00000 -0.00018 0.00047 -0.00045 194 4XY 0.00021 0.00008 0.00010 0.00016 0.00181 195 4XZ -0.00013 -0.00020 0.00001 0.00007 -0.00009 196 4YZ 0.00031 0.00013 0.00012 -0.00009 0.00180 197 21 H 1S -0.00038 0.00188 -0.00009 0.00132 -0.00984 198 2S -0.00140 0.00171 -0.00018 0.00109 -0.01818 199 22 C 1S 0.00264 -0.00023 0.00085 -0.00014 0.01288 200 2S -0.00615 -0.00003 -0.00218 0.00014 -0.02651 201 2PX -0.00111 -0.01308 0.00024 -0.00005 0.01714 202 2PY -0.00861 -0.00141 -0.00341 0.00030 -0.04449 203 2PZ -0.00050 0.00028 0.00030 -0.01363 0.01075 204 3S -0.00447 0.00465 -0.00360 0.00429 -0.06040 205 3PX 0.00033 -0.00493 0.00062 0.00376 -0.00144 206 3PY -0.00209 0.00033 -0.00161 0.00169 -0.02306 207 3PZ -0.00002 0.00341 0.00039 -0.00641 -0.00140 208 4XX 0.00039 -0.00032 0.00007 0.00018 0.00153 209 4YY -0.00033 0.00016 0.00021 0.00011 0.00058 210 4ZZ 0.00032 0.00018 0.00008 -0.00023 0.00145 211 4XY -0.00018 0.00044 0.00000 0.00057 -0.00576 212 4XZ 0.00008 0.00000 0.00013 -0.00008 0.00056 213 4YZ 0.00023 0.00057 0.00008 0.00042 -0.00543 214 23 H 1S 0.00144 0.00576 0.00056 0.00543 -0.01578 215 2S 0.00274 0.00542 0.00159 0.00531 -0.01601 181 182 183 184 185 181 2S 0.14590 182 20 C 1S -0.01359 2.05588 183 2S 0.02920 -0.06347 0.33137 184 2PX -0.05793 0.00188 -0.00585 0.36493 185 2PY 0.02839 0.00382 0.00245 -0.01259 0.42724 186 2PZ -0.02456 -0.00082 0.00298 0.05574 -0.00475 187 3S 0.04959 -0.20650 0.31271 0.02760 -0.02674 188 3PX -0.03988 -0.00614 0.01452 0.19123 0.01419 189 3PY 0.00922 -0.01021 -0.00362 -0.00868 0.13561 190 3PZ -0.01231 0.00534 -0.00134 -0.02110 -0.00760 191 4XX 0.00043 -0.01198 -0.01144 -0.01109 0.00331 192 4YY -0.00219 -0.01922 0.00304 0.00899 -0.01392 193 4ZZ -0.00148 -0.01278 -0.00997 0.00512 0.00565 194 4XY 0.00159 0.00142 -0.00303 0.00718 0.00491 195 4XZ 0.00035 -0.00284 0.00630 -0.00562 0.00313 196 4YZ 0.00196 0.00101 -0.00194 0.00287 0.01289 197 21 H 1S -0.01777 -0.06339 0.11899 0.04896 -0.25521 198 2S -0.02241 -0.01474 0.02691 0.01753 -0.20899 199 22 C 1S 0.01472 0.01661 -0.03094 0.06077 -0.02178 200 2S -0.02540 -0.03337 0.05743 -0.12957 0.03984 201 2PX 0.03285 -0.06376 0.12763 -0.08134 0.07812 202 2PY -0.08019 0.02728 -0.06242 0.11174 -0.01340 203 2PZ 0.03469 -0.03649 0.07603 -0.25160 0.03704 204 3S -0.06446 0.01473 0.00770 -0.05524 0.07069 205 3PX -0.00417 -0.00613 0.02920 0.03268 0.03496 206 3PY -0.03583 0.00667 -0.01128 0.07570 0.02111 207 3PZ 0.00459 0.00609 0.00234 -0.10302 0.00815 208 4XX 0.00254 -0.00285 0.00531 0.00576 0.00508 209 4YY -0.00296 0.00245 -0.00591 0.00619 -0.01054 210 4ZZ 0.00274 -0.00068 0.00089 -0.00259 0.00208 211 4XY -0.00542 0.00310 -0.00586 0.00403 0.00532 212 4XZ 0.00159 -0.00415 0.00779 -0.00543 0.00702 213 4YZ -0.00531 0.00245 -0.00444 0.00626 0.00480 214 23 H 1S -0.01601 0.01289 -0.02687 0.03861 0.00372 215 2S -0.01873 0.01717 -0.02960 0.07836 0.01893 186 187 188 189 190 186 2PZ 0.35264 187 3S -0.02525 0.34824 188 3PX -0.03487 0.02863 0.12347 189 3PY -0.00838 0.00098 -0.00060 0.05500 190 3PZ 0.16583 -0.01742 -0.04274 -0.00414 0.08840 191 4XX -0.00456 -0.01294 -0.00519 -0.00008 -0.00041 192 4YY 0.00980 0.00628 0.00208 -0.00352 0.00334 193 4ZZ -0.00433 -0.00800 0.00349 0.00209 -0.00282 194 4XY 0.00270 -0.00332 0.00275 0.00110 0.00016 195 4XZ -0.00387 0.00569 -0.00165 0.00176 -0.00100 196 4YZ 0.00898 -0.00441 0.00057 0.00286 0.00322 197 21 H 1S 0.05993 0.13648 0.00946 -0.07951 0.02550 198 2S 0.05506 0.04307 -0.01126 -0.05456 0.02621 199 22 C 1S 0.04385 -0.00856 0.01218 -0.00926 0.00654 200 2S -0.09118 0.03680 -0.03679 0.02392 -0.01741 201 2PX -0.23185 0.16443 0.00121 0.04968 -0.10593 202 2PY 0.07216 -0.01462 0.04880 0.02217 0.02987 203 2PZ 0.00969 0.03332 -0.13175 -0.00427 0.03361 204 3S -0.06901 -0.03004 0.00989 0.01880 -0.01507 205 3PX -0.10233 0.04555 0.04190 0.01922 -0.05578 206 3PY 0.03897 0.00301 0.03887 0.01219 0.01166 207 3PZ 0.04226 -0.03365 -0.05938 -0.01419 0.03288 208 4XX -0.00738 0.00594 0.00454 0.00107 -0.00487 209 4YY 0.00518 -0.00498 0.00198 -0.00297 0.00213 210 4ZZ 0.00936 -0.00067 -0.00330 -0.00017 0.00447 211 4XY 0.00570 -0.00785 0.00115 0.00216 0.00268 212 4XZ 0.00061 0.00508 -0.00191 0.00177 0.00090 213 4YZ 0.00117 -0.00803 0.00470 -0.00037 -0.00044 214 23 H 1S 0.02927 -0.05788 0.02139 -0.00933 0.01195 215 2S 0.05450 -0.05990 0.03822 -0.00847 0.01559 191 192 193 194 195 191 4XX 0.00154 192 4YY -0.00081 0.00174 193 4ZZ 0.00022 -0.00043 0.00111 194 4XY -0.00001 -0.00010 0.00025 0.00062 195 4XZ -0.00009 -0.00020 -0.00008 -0.00005 0.00068 196 4YZ 0.00006 -0.00029 0.00027 0.00046 -0.00010 197 21 H 1S -0.00857 0.01352 -0.00743 -0.00359 -0.00054 198 2S -0.00561 0.01161 -0.00495 -0.00314 -0.00096 199 22 C 1S -0.00329 0.00285 -0.00003 0.00282 -0.00455 200 2S 0.00590 -0.00619 -0.00053 -0.00566 0.00869 201 2PX -0.00717 -0.00443 0.00132 -0.00467 0.00687 202 2PY -0.00462 0.00939 -0.00022 -0.00687 -0.00404 203 2PZ 0.01059 -0.00538 -0.01107 -0.00707 -0.00016 204 3S 0.00777 -0.01008 0.00325 -0.00258 0.00620 205 3PX -0.00510 -0.00163 0.00358 -0.00020 0.00255 206 3PY -0.00277 0.00248 0.00104 -0.00116 -0.00177 207 3PZ 0.00766 -0.00298 -0.00530 -0.00205 -0.00192 208 4XX -0.00029 -0.00024 0.00017 0.00034 0.00002 209 4YY -0.00018 0.00074 -0.00004 -0.00016 -0.00023 210 4ZZ -0.00004 0.00006 -0.00016 0.00024 -0.00013 211 4XY -0.00013 0.00006 0.00039 0.00034 0.00012 212 4XZ 0.00005 -0.00028 -0.00018 0.00006 0.00044 213 4YZ 0.00038 -0.00020 0.00017 0.00026 -0.00012 214 23 H 1S 0.00248 -0.00235 0.00349 0.00496 0.00239 215 2S 0.00025 -0.00069 0.00325 0.00590 0.00011 196 197 198 199 200 196 4YZ 0.00095 197 21 H 1S -0.00746 0.21329 198 2S -0.00642 0.15226 0.13687 199 22 C 1S 0.00200 0.01219 0.01116 2.05350 200 2S -0.00420 -0.02477 -0.01992 -0.06403 0.33137 201 2PX -0.00690 -0.02915 -0.03479 0.00214 0.00416 202 2PY -0.00524 0.03156 0.05771 0.00016 0.00369 203 2PZ -0.00129 -0.01805 -0.02618 -0.00062 0.00592 204 3S -0.00069 -0.06204 -0.05686 -0.16656 0.25599 205 3PX -0.00192 -0.01869 -0.01982 0.00541 -0.02252 206 3PY -0.00013 0.00221 0.00506 0.00323 -0.01831 207 3PZ 0.00093 -0.01316 -0.01486 0.00294 -0.01328 208 4XX 0.00014 -0.00207 -0.00404 -0.01548 -0.00686 209 4YY -0.00032 0.00615 0.00678 -0.01744 -0.00235 210 4ZZ 0.00049 -0.00030 -0.00054 -0.01465 -0.00826 211 4XY 0.00033 -0.00402 -0.00129 -0.00183 0.00345 212 4XZ 0.00027 -0.00205 -0.00318 -0.00454 0.00957 213 4YZ 0.00039 -0.00433 -0.00398 -0.00208 0.00382 214 23 H 1S 0.00423 -0.01567 -0.01675 -0.06256 0.11660 215 2S 0.00553 -0.01747 -0.02006 -0.01360 0.02417 201 202 203 204 205 201 2PX 0.37395 202 2PY 0.00817 0.41906 203 2PZ 0.04446 0.00045 0.37854 204 3S -0.04393 -0.01077 -0.02274 0.26431 205 3PX 0.15185 0.00258 -0.05817 -0.01634 0.08670 206 3PY -0.00384 0.13604 -0.02125 -0.00275 0.00755 207 3PZ -0.05148 -0.01064 0.18502 -0.00399 -0.05485 208 4XX 0.00773 -0.00925 -0.00378 -0.00372 0.00468 209 4YY -0.00622 0.01282 -0.00470 -0.00155 -0.00134 210 4ZZ -0.00499 -0.00785 0.00347 -0.00579 -0.00263 211 4XY -0.00612 -0.00265 -0.01195 0.00471 -0.00015 212 4XZ -0.00063 -0.01006 0.00095 0.00750 -0.00107 213 4YZ -0.01126 -0.00419 -0.00440 0.00806 -0.00265 214 23 H 1S -0.15488 -0.15404 -0.15070 0.12989 -0.04109 215 2S -0.13608 -0.13142 -0.13520 0.05903 -0.02578 206 207 208 209 210 206 3PY 0.05455 207 3PZ -0.01117 0.11047 208 4XX -0.00171 -0.00276 0.00095 209 4YY 0.00353 -0.00105 -0.00035 0.00112 210 4ZZ -0.00197 0.00273 0.00025 -0.00011 0.00080 211 4XY -0.00028 -0.00461 -0.00010 0.00011 0.00007 212 4XZ -0.00322 0.00012 0.00008 -0.00045 0.00015 213 4YZ -0.00019 0.00079 0.00002 -0.00001 -0.00003 214 23 H 1S -0.04419 -0.04702 -0.00006 -0.00144 0.00090 215 2S -0.02900 -0.03689 0.00166 -0.00090 0.00251 211 212 213 214 215 211 4XY 0.00112 212 4XZ 0.00029 0.00077 213 4YZ 0.00050 0.00029 0.00107 214 23 H 1S 0.00998 0.00774 0.00984 0.21483 215 2S 0.00889 0.00510 0.00904 0.16355 0.14590 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05381 2 2S -0.01557 0.35855 3 2PX 0.00000 0.00000 0.37724 4 2PY 0.00000 0.00000 0.00000 0.42606 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32857 6 3S -0.02761 0.20695 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04912 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00339 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07015 10 4XX -0.00100 -0.00848 0.00000 0.00000 0.00000 11 4YY -0.00121 -0.00258 0.00000 0.00000 0.00000 12 4ZZ -0.00087 -0.01095 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 -0.00030 -0.00096 -0.00040 -0.00034 17 2S -0.00029 0.00764 0.01695 0.00625 0.00584 18 2PX -0.00095 0.01776 0.01473 0.01621 0.01807 19 2PY -0.00044 0.00872 0.01683 0.00097 0.00523 20 2PZ -0.00039 0.00731 0.01832 0.00560 -0.00004 21 3S 0.00105 -0.00078 0.02627 0.01340 0.00962 22 3PX -0.00003 0.00664 0.00132 0.01072 0.01189 23 3PY -0.00095 0.00697 0.01031 0.00177 0.00289 24 3PZ 0.00021 0.00125 0.00941 0.00477 -0.00050 25 4XX -0.00004 0.00095 -0.00034 0.00079 0.00058 26 4YY 0.00000 -0.00028 -0.00029 -0.00028 -0.00009 27 4ZZ 0.00000 -0.00013 -0.00025 -0.00016 -0.00011 28 4XY -0.00007 0.00107 0.00086 0.00001 0.00074 29 4XZ -0.00004 0.00070 0.00043 0.00074 -0.00001 30 4YZ -0.00003 0.00042 0.00083 0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00006 -0.00014 -0.00003 33 2PX 0.00000 -0.00003 -0.00002 -0.00001 0.00002 34 2PY 0.00000 -0.00021 -0.00020 -0.00036 -0.00002 35 2PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 36 3S -0.00004 -0.00017 -0.00059 -0.00337 -0.00055 37 3PX -0.00003 -0.00011 -0.00003 0.00000 -0.00010 38 3PY 0.00002 -0.00160 -0.00097 -0.00428 -0.00019 39 3PZ -0.00002 0.00013 -0.00009 -0.00018 0.00024 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00001 0.00003 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00006 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00048 0.00000 -0.00077 0.00000 52 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 53 3PY 0.00009 -0.00129 0.00000 0.00057 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00006 -0.00017 -0.00004 63 2PX 0.00000 -0.00003 -0.00003 -0.00007 0.00001 64 2PY 0.00000 -0.00025 -0.00015 -0.00045 -0.00012 65 2PZ 0.00000 -0.00002 0.00001 -0.00002 -0.00001 66 3S -0.00007 0.00003 -0.00028 -0.00416 0.00007 67 3PX -0.00004 0.00011 0.00002 -0.00048 0.00000 68 3PY 0.00000 -0.00145 -0.00029 -0.00419 -0.00004 69 3PZ -0.00002 -0.00006 -0.00007 -0.00013 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00003 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 76 6 C 1S 0.00000 -0.00026 -0.00074 -0.00042 -0.00046 77 2S -0.00028 0.00696 0.01363 0.00696 0.00858 78 2PX -0.00076 0.01438 0.00912 0.01359 0.01904 79 2PY -0.00045 0.00896 0.01374 0.00173 0.00898 80 2PZ -0.00046 0.00861 0.01859 0.00891 0.00070 81 3S 0.00103 -0.00201 0.02005 0.01407 0.01069 82 3PX 0.00037 0.00303 -0.00063 0.01019 0.01032 83 3PY -0.00110 0.00722 0.00994 0.00167 0.00652 84 3PZ 0.00011 0.00221 0.01012 0.00634 -0.00047 85 4XX -0.00003 0.00056 -0.00045 0.00054 0.00041 86 4YY 0.00000 -0.00022 -0.00012 -0.00032 -0.00008 87 4ZZ -0.00001 0.00015 0.00012 0.00005 -0.00020 88 4XY -0.00006 0.00095 0.00057 0.00006 0.00092 89 4XZ -0.00005 0.00075 0.00024 0.00084 0.00000 90 4YZ -0.00004 0.00059 0.00091 0.00003 0.00007 91 7 H 1S 0.00000 -0.00017 -0.00043 -0.00002 -0.00020 92 2S 0.00025 -0.00376 -0.00566 0.00009 -0.00303 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00013 0.00013 0.00005 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00009 0.00013 0.00016 0.00008 97 10 H 1S 0.00000 -0.00015 -0.00040 -0.00002 -0.00023 98 2S 0.00025 -0.00356 -0.00611 0.00010 -0.00341 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 -0.00026 -0.00001 -0.00198 -0.00001 115 2S -0.00015 0.00379 0.00021 0.02886 0.00019 116 2PX -0.00002 0.00032 0.01235 0.00175 -0.00024 117 2PY -0.00178 0.04272 0.00169 0.10300 0.00136 118 2PZ -0.00001 0.00021 -0.00024 0.00131 0.01971 119 3S -0.00082 -0.01267 -0.00005 0.00881 -0.00016 120 3PX -0.00006 0.00042 0.02139 0.00150 -0.00027 121 3PY -0.00832 0.06356 0.00139 0.05542 0.00116 122 3PZ -0.00004 0.00030 -0.00027 0.00119 0.03788 123 4XX 0.00001 -0.00068 0.00002 -0.00094 0.00000 124 4YY -0.00082 0.00785 0.00032 0.00968 0.00026 125 4ZZ 0.00001 -0.00066 -0.00001 -0.00086 0.00001 126 4XY -0.00002 0.00010 0.00381 0.00028 -0.00002 127 4XZ 0.00000 0.00000 0.00002 0.00001 0.00004 128 4YZ -0.00001 0.00006 -0.00002 0.00019 0.00454 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00002 -0.00003 0.00004 -0.00006 135 3PX 0.00000 -0.00014 -0.00028 -0.00011 -0.00018 136 3PY 0.00000 -0.00007 -0.00016 0.00000 0.00007 137 3PZ 0.00000 -0.00003 0.00005 -0.00001 0.00004 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 -0.00014 0.00010 -0.00007 0.00012 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 154 3PX 0.00000 0.00003 0.00000 0.00005 -0.00002 155 3PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 156 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 184 2PX 0.00000 -0.00002 -0.00002 0.00000 0.00002 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 187 3S -0.00001 0.00000 -0.00070 -0.00004 -0.00023 188 3PX 0.00003 -0.00057 0.00093 -0.00010 0.00060 189 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 190 3PZ 0.00000 -0.00011 -0.00009 0.00000 -0.00008 191 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 198 2S 0.00000 -0.00016 -0.00012 -0.00004 0.00009 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00002 0.00000 0.00000 205 3PX 0.00000 -0.00002 -0.00004 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.22567 7 3PX 0.00000 0.04066 8 3PY 0.00000 0.00000 0.03597 9 3PZ 0.00000 0.00000 0.00000 0.06508 10 4XX -0.00375 0.00000 0.00000 0.00000 0.00216 11 4YY -0.00438 0.00000 0.00000 0.00000 -0.00040 12 4ZZ -0.00507 0.00000 0.00000 0.00000 0.00032 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 0.00070 0.00069 0.00068 0.00029 -0.00005 17 2S 0.00185 0.00078 0.00064 -0.00087 0.00081 18 2PX 0.01814 -0.00001 0.00682 0.00427 -0.00088 19 2PY 0.00737 0.00242 0.00261 0.00047 0.00125 20 2PZ 0.00700 0.00399 0.00203 0.00266 0.00086 21 3S -0.02522 -0.00638 -0.00974 -0.00174 0.00376 22 3PX 0.00893 0.00087 0.00242 0.00422 -0.00081 23 3PY 0.00480 0.00273 0.00198 -0.00027 0.00036 24 3PZ 0.00046 0.00157 -0.00091 0.00297 0.00165 25 4XX 0.00154 -0.00033 0.00037 0.00060 -0.00001 26 4YY -0.00061 0.00015 0.00012 -0.00006 -0.00009 27 4ZZ -0.00023 0.00028 -0.00043 -0.00030 0.00002 28 4XY 0.00041 0.00002 -0.00008 0.00009 -0.00002 29 4XZ 0.00022 0.00001 0.00003 0.00007 0.00001 30 4YZ 0.00025 0.00014 -0.00007 0.00004 -0.00006 31 3 C 1S -0.00002 0.00000 -0.00017 0.00002 0.00000 32 2S -0.00055 -0.00034 0.00142 -0.00029 0.00000 33 2PX -0.00023 -0.00006 0.00082 -0.00013 -0.00001 34 2PY -0.00283 -0.00055 0.00202 -0.00005 -0.00002 35 2PZ -0.00060 -0.00034 -0.00029 0.00019 0.00000 36 3S 0.00209 -0.00067 0.00590 -0.00168 -0.00011 37 3PX 0.00101 0.00044 0.00235 -0.00059 -0.00012 38 3PY -0.00413 0.00111 0.00295 0.00033 -0.00044 39 3PZ -0.00083 -0.00043 -0.00031 0.00073 0.00008 40 4XX 0.00003 0.00000 -0.00003 0.00002 0.00000 41 4YY -0.00002 0.00000 0.00003 0.00000 0.00000 42 4ZZ 0.00005 0.00004 -0.00008 0.00001 0.00000 43 4XY 0.00009 0.00000 0.00009 0.00003 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 45 4YZ 0.00005 0.00003 0.00002 0.00001 0.00000 46 4 C 1S 0.00003 0.00000 0.00009 0.00000 0.00000 47 2S -0.00048 0.00000 -0.00129 0.00000 0.00000 48 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 49 2PY -0.00077 0.00000 0.00057 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 51 3S -0.00358 0.00000 -0.00493 0.00000 0.00001 52 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 53 3PY -0.00493 0.00000 -0.00137 0.00000 0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 55 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 56 4YY -0.00002 0.00000 0.00010 0.00000 0.00000 57 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 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 -0.00002 0.00000 61 5 C 1S 0.00001 0.00002 -0.00014 0.00000 0.00000 62 2S -0.00077 -0.00052 0.00147 -0.00015 0.00000 63 2PX -0.00109 0.00005 -0.00052 -0.00032 0.00000 64 2PY -0.00274 -0.00067 0.00256 -0.00029 -0.00001 65 2PZ -0.00050 -0.00032 0.00000 0.00013 0.00001 66 3S 0.00037 -0.00207 0.00433 0.00025 -0.00010 67 3PX -0.00114 0.00062 -0.00028 -0.00065 -0.00009 68 3PY -0.00446 0.00032 0.00251 0.00102 -0.00012 69 3PZ -0.00035 -0.00080 0.00031 -0.00016 0.00015 70 4XX 0.00004 0.00002 -0.00010 0.00002 0.00000 71 4YY 0.00002 0.00000 0.00007 0.00001 0.00000 72 4ZZ 0.00004 0.00002 -0.00005 0.00000 0.00000 73 4XY 0.00012 0.00000 0.00011 0.00004 0.00000 74 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00007 0.00003 0.00007 0.00000 0.00000 76 6 C 1S 0.00016 0.00028 -0.00011 0.00011 -0.00002 77 2S 0.00574 0.00011 0.00418 0.00086 0.00039 78 2PX 0.01506 0.00009 0.00615 0.00419 -0.00075 79 2PY 0.00832 0.00257 0.00194 0.00138 0.00065 80 2PZ 0.00942 0.00334 0.00427 0.00111 0.00048 81 3S -0.00943 -0.00071 -0.00328 -0.00416 0.00128 82 3PX 0.00506 0.00056 0.00114 0.00233 -0.00061 83 3PY 0.00483 0.00145 0.00058 0.00197 -0.00002 84 3PZ 0.00407 0.00292 0.00140 0.00309 0.00116 85 4XX 0.00079 -0.00031 -0.00016 0.00053 0.00001 86 4YY -0.00060 -0.00010 0.00009 0.00011 -0.00005 87 4ZZ 0.00036 0.00048 -0.00008 -0.00038 0.00000 88 4XY 0.00050 0.00000 -0.00012 0.00017 -0.00003 89 4XZ 0.00026 0.00000 0.00004 0.00003 0.00002 90 4YZ 0.00028 0.00013 -0.00006 0.00001 -0.00009 91 7 H 1S -0.00293 -0.00144 -0.00055 -0.00033 0.00003 92 2S -0.00994 -0.00332 -0.00101 0.00008 0.00022 93 8 H 1S 0.00008 0.00007 0.00000 0.00002 0.00000 94 2S 0.00107 0.00067 -0.00001 0.00023 0.00000 95 9 H 1S 0.00009 0.00006 0.00003 0.00003 0.00000 96 2S 0.00128 0.00064 0.00037 0.00038 0.00000 97 10 H 1S -0.00262 -0.00034 -0.00053 -0.00078 0.00005 98 2S -0.01062 -0.00070 -0.00115 -0.00206 0.00055 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00001 0.00000 0.00006 0.00000 0.00000 105 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 106 3PY -0.00001 0.00000 -0.00014 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00154 0.00000 0.00027 0.00000 0.00001 115 2S -0.02282 -0.00005 -0.01433 0.00001 -0.00067 116 2PX 0.00041 0.01758 -0.00030 -0.00007 0.00010 117 2PY 0.02216 0.00008 -0.00467 0.00021 -0.00145 118 2PZ 0.00015 -0.00007 -0.00011 0.02349 -0.00001 119 3S -0.07513 -0.00022 -0.02237 -0.00022 -0.00255 120 3PX 0.00089 0.03942 -0.00053 -0.00010 -0.00008 121 3PY 0.04105 0.00013 -0.00172 0.00029 -0.00439 122 3PZ 0.00029 -0.00010 -0.00020 0.05178 -0.00002 123 4XX -0.00045 -0.00002 0.00121 0.00000 0.00007 124 4YY 0.00588 0.00006 -0.00155 0.00008 -0.00024 125 4ZZ -0.00056 0.00000 0.00106 -0.00002 0.00002 126 4XY 0.00004 0.00121 -0.00001 -0.00001 0.00001 127 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 128 4YZ 0.00002 -0.00001 0.00000 0.00169 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00001 -0.00002 -0.00004 -0.00007 0.00000 131 2PX 0.00000 -0.00002 -0.00011 -0.00006 0.00000 132 2PY -0.00011 -0.00011 -0.00008 0.00003 0.00000 133 2PZ 0.00000 -0.00001 -0.00011 -0.00003 0.00000 134 3S 0.00003 0.00002 -0.00026 -0.00021 0.00000 135 3PX -0.00004 -0.00053 -0.00024 -0.00060 0.00001 136 3PY -0.00062 -0.00045 -0.00012 0.00017 0.00000 137 3PZ -0.00037 0.00012 -0.00058 0.00006 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00007 -0.00004 0.00000 145 2S -0.00040 0.00032 -0.00047 0.00056 -0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00001 0.00002 0.00005 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00001 0.00000 0.00002 0.00000 0.00000 150 2PX 0.00002 0.00002 0.00001 -0.00002 0.00000 151 2PY 0.00001 0.00001 0.00000 -0.00001 0.00000 152 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 153 3S 0.00006 -0.00013 0.00008 -0.00001 0.00000 154 3PX 0.00023 0.00004 0.00010 -0.00014 0.00000 155 3PY 0.00003 -0.00006 0.00004 -0.00005 0.00000 156 3PZ -0.00001 -0.00001 -0.00003 0.00004 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 0.00002 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00003 0.00000 0.00001 0.00000 0.00000 171 3PX 0.00012 -0.00004 0.00012 0.00000 0.00000 172 3PY 0.00005 0.00005 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00001 0.00001 0.00000 0.00001 0.00000 183 2S -0.00019 -0.00059 -0.00007 -0.00009 0.00000 184 2PX -0.00015 -0.00010 -0.00020 0.00015 0.00001 185 2PY 0.00002 -0.00004 -0.00002 -0.00001 0.00000 186 2PZ 0.00006 0.00011 0.00004 -0.00001 0.00000 187 3S 0.00028 -0.00303 -0.00007 -0.00102 0.00002 188 3PX -0.00030 0.00162 -0.00036 0.00123 0.00025 189 3PY -0.00001 -0.00016 0.00034 0.00002 0.00001 190 3PZ 0.00009 0.00015 0.00005 0.00000 0.00008 191 4XX 0.00001 0.00009 0.00000 0.00004 0.00000 192 4YY 0.00001 -0.00002 0.00000 -0.00001 0.00000 193 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 195 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00002 -0.00027 0.00006 -0.00008 0.00000 198 2S 0.00016 0.00098 -0.00007 0.00012 -0.00005 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00001 0.00001 0.00001 0.00000 0.00000 201 2PX 0.00002 -0.00001 0.00002 0.00000 0.00000 202 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S -0.00009 0.00020 -0.00001 -0.00001 0.00000 205 3PX 0.00011 -0.00010 0.00012 0.00000 0.00000 206 3PY 0.00002 0.00001 -0.00003 0.00000 0.00000 207 3PZ 0.00000 0.00001 0.00000 0.00013 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00002 -0.00002 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00023 0.00175 13 4XY 0.00000 0.00000 0.00399 14 4XZ 0.00000 0.00000 0.00000 0.00058 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00308 16 2 C 1S 0.00001 0.00000 -0.00010 -0.00004 -0.00004 17 2S -0.00028 -0.00007 0.00143 0.00061 0.00065 18 2PX -0.00017 -0.00006 0.00117 0.00029 0.00154 19 2PY -0.00037 0.00013 0.00017 0.00061 0.00007 20 2PZ -0.00023 -0.00015 0.00140 -0.00005 -0.00001 21 3S -0.00170 0.00025 0.00183 0.00027 0.00071 22 3PX -0.00007 0.00085 0.00006 0.00002 0.00050 23 3PY -0.00034 -0.00023 0.00003 0.00006 0.00003 24 3PZ -0.00063 -0.00043 0.00045 0.00017 0.00012 25 4XX -0.00005 -0.00002 -0.00001 0.00000 -0.00004 26 4YY 0.00002 -0.00002 -0.00001 -0.00004 0.00000 27 4ZZ -0.00002 0.00001 -0.00006 0.00000 0.00000 28 4XY 0.00000 -0.00007 0.00003 -0.00001 -0.00001 29 4XZ -0.00005 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 34 2PY 0.00008 0.00000 0.00001 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00025 -0.00010 -0.00016 -0.00002 -0.00010 37 3PX 0.00006 0.00006 0.00000 0.00000 0.00009 38 3PY 0.00055 -0.00002 -0.00028 -0.00001 -0.00007 39 3PZ -0.00005 -0.00002 0.00002 0.00000 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00002 0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00010 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00001 -0.00001 0.00000 0.00002 64 2PY 0.00009 -0.00001 0.00001 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 66 3S 0.00024 -0.00015 -0.00017 -0.00002 -0.00008 67 3PX -0.00003 0.00013 0.00000 0.00000 0.00010 68 3PY 0.00040 -0.00019 -0.00024 -0.00002 -0.00016 69 3PZ -0.00001 -0.00010 0.00012 0.00000 0.00005 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00001 -0.00009 -0.00005 -0.00005 77 2S -0.00024 0.00017 0.00148 0.00075 0.00081 78 2PX -0.00016 0.00043 0.00085 0.00018 0.00153 79 2PY -0.00042 0.00043 0.00028 0.00080 0.00013 80 2PZ -0.00017 -0.00027 0.00167 -0.00004 0.00005 81 3S -0.00107 0.00179 0.00161 0.00040 0.00096 82 3PX -0.00037 0.00153 0.00000 0.00000 0.00044 83 3PY -0.00025 -0.00010 0.00000 0.00009 0.00001 84 3PZ -0.00028 -0.00054 0.00044 0.00003 0.00002 85 4XX -0.00005 0.00001 -0.00001 0.00002 -0.00003 86 4YY 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 87 4ZZ -0.00002 0.00000 -0.00005 0.00000 0.00000 88 4XY 0.00000 -0.00009 0.00003 -0.00001 -0.00001 89 4XZ -0.00007 0.00000 0.00002 0.00002 0.00001 90 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00002 91 7 H 1S -0.00001 0.00004 -0.00001 0.00006 0.00000 92 2S -0.00019 0.00057 -0.00006 0.00020 -0.00003 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00002 0.00000 0.00004 0.00000 98 2S -0.00022 0.00025 -0.00005 0.00011 -0.00003 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S -0.00074 0.00000 -0.00002 0.00000 -0.00001 115 2S 0.00815 -0.00056 0.00017 0.00001 0.00009 116 2PX 0.00029 0.00000 0.00738 0.00003 0.00006 117 2PY 0.00257 -0.00134 0.00036 0.00002 0.00015 118 2PZ 0.00015 0.00004 0.00006 0.00004 0.00633 119 3S 0.01163 -0.00197 0.00007 0.00001 0.00004 120 3PX 0.00025 0.00004 0.00801 0.00003 0.00003 121 3PY 0.00160 -0.00407 0.00009 0.00001 0.00003 122 3PZ 0.00013 -0.00003 0.00003 0.00004 0.00667 123 4XX -0.00013 0.00002 0.00001 0.00000 0.00000 124 4YY -0.00002 -0.00025 0.00004 0.00000 0.00002 125 4ZZ -0.00010 0.00006 0.00000 0.00000 0.00001 126 4XY 0.00003 0.00000 0.00061 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4YZ 0.00001 0.00001 0.00000 0.00001 0.00064 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 135 3PX 0.00001 -0.00001 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00001 0.00000 0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 -0.00001 0.00001 0.00001 0.00000 188 3PX -0.00004 -0.00009 0.00001 0.00005 0.00001 189 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 190 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00002 0.00001 0.00004 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05570 17 2S -0.01298 0.31848 18 2PX 0.00000 0.00000 0.36792 19 2PY 0.00000 0.00000 0.00000 0.42070 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37980 21 3S -0.04328 0.27774 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11493 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07352 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11623 25 4XX -0.00106 -0.00669 0.00000 0.00000 0.00000 26 4YY -0.00130 -0.00140 0.00000 0.00000 0.00000 27 4ZZ -0.00118 -0.00397 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 -0.00051 0.00000 -0.00252 0.00000 32 2S -0.00051 0.01094 0.00000 0.03887 0.00000 33 2PX 0.00000 0.00000 0.01207 0.00000 0.00000 34 2PY -0.00252 0.03887 0.00000 0.09867 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00954 36 3S 0.00178 -0.00336 0.00000 0.03299 0.00000 37 3PX 0.00000 0.00000 0.01766 0.00000 0.00000 38 3PY 0.00038 0.00776 0.00000 0.02184 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01431 40 4XX 0.00000 -0.00046 0.00000 -0.00107 0.00000 41 4YY -0.00024 0.00319 0.00000 0.00242 0.00000 42 4ZZ 0.00000 -0.00042 0.00000 -0.00117 0.00000 43 4XY 0.00000 0.00000 0.00193 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 0.00204 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00003 -0.00021 -0.00001 48 2PX 0.00000 -0.00006 -0.00002 -0.00020 -0.00002 49 2PY 0.00000 -0.00014 -0.00001 -0.00036 -0.00004 50 2PZ 0.00000 -0.00003 0.00002 -0.00002 0.00000 51 3S -0.00002 -0.00055 -0.00023 -0.00283 -0.00060 52 3PX 0.00000 -0.00034 -0.00006 -0.00055 -0.00034 53 3PY -0.00017 0.00142 0.00082 0.00202 -0.00029 54 3PZ 0.00002 -0.00029 -0.00013 -0.00005 0.00019 55 4XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00008 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 63 2PX 0.00000 -0.00001 0.00000 -0.00001 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00003 -0.00001 0.00001 66 3S 0.00001 0.00005 -0.00058 -0.00009 0.00006 67 3PX 0.00003 -0.00042 0.00017 -0.00011 -0.00029 68 3PY 0.00001 0.00005 0.00015 -0.00007 -0.00005 69 3PZ 0.00001 -0.00012 -0.00079 -0.00021 0.00022 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 -0.00019 0.00000 -0.00009 78 2PX 0.00000 -0.00018 -0.00031 0.00000 -0.00028 79 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 80 2PZ 0.00000 -0.00009 -0.00032 0.00000 -0.00005 81 3S 0.00008 -0.00231 -0.00477 0.00002 -0.00220 82 3PX 0.00008 -0.00192 -0.00208 0.00002 -0.00270 83 3PY 0.00000 -0.00002 -0.00007 -0.00038 -0.00003 84 3PZ 0.00003 -0.00082 -0.00275 0.00000 -0.00015 85 4XX 0.00000 0.00001 0.00002 0.00000 0.00003 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00206 0.03267 0.01950 0.02495 0.05559 92 2S -0.00110 0.01289 0.01236 0.01318 0.03318 93 8 H 1S 0.00000 -0.00017 -0.00003 -0.00052 -0.00008 94 2S 0.00020 -0.00288 -0.00061 -0.00607 -0.00104 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00010 0.00027 0.00002 0.00012 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00002 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 106 3PY 0.00000 0.00001 0.00000 0.00005 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 -0.00001 -0.00005 0.00000 116 2PX 0.00000 -0.00005 -0.00004 -0.00015 -0.00004 117 2PY 0.00000 -0.00003 -0.00007 -0.00012 -0.00002 118 2PZ 0.00000 -0.00002 -0.00004 -0.00004 0.00000 119 3S 0.00002 -0.00015 0.00019 -0.00205 0.00009 120 3PX 0.00007 -0.00163 -0.00043 -0.00320 -0.00088 121 3PY 0.00004 -0.00063 -0.00077 -0.00226 -0.00007 122 3PZ 0.00002 -0.00062 -0.00089 -0.00080 -0.00016 123 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 124 4YY 0.00000 -0.00001 0.00000 0.00002 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 131 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 132 2PY 0.00000 0.00000 0.00001 0.00000 -0.00001 133 2PZ 0.00000 -0.00003 -0.00005 -0.00001 -0.00011 134 3S 0.00002 -0.00045 -0.00026 -0.00021 -0.00080 135 3PX 0.00001 -0.00013 0.00000 0.00023 0.00012 136 3PY 0.00000 -0.00008 0.00014 -0.00002 -0.00033 137 3PZ 0.00003 -0.00031 0.00049 -0.00026 0.00038 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 145 2S 0.00000 -0.00011 -0.00002 -0.00006 -0.00078 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00002 0.00007 0.00000 0.00013 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00002 0.00000 -0.00001 150 2PX 0.00000 0.00000 -0.00002 -0.00002 -0.00002 151 2PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 152 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 153 3S 0.00000 -0.00010 -0.00037 0.00010 -0.00048 154 3PX 0.00001 -0.00013 -0.00065 -0.00079 -0.00108 155 3PY -0.00001 -0.00004 -0.00026 0.00053 -0.00021 156 3PZ 0.00000 -0.00007 -0.00037 -0.00040 -0.00009 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 -0.00001 0.00008 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 170 3S 0.00000 0.00002 -0.00025 -0.00008 -0.00003 171 3PX 0.00002 -0.00036 -0.00221 -0.00004 -0.00037 172 3PY 0.00000 -0.00002 -0.00035 -0.00002 -0.00002 173 3PZ 0.00000 -0.00008 -0.00048 0.00006 0.00013 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00015 0.00011 -0.00001 0.00016 184 2PX 0.00000 0.00009 0.00195 0.00012 0.00183 185 2PY 0.00000 -0.00001 0.00010 -0.00003 0.00006 186 2PZ 0.00000 0.00012 0.00165 0.00009 0.00130 187 3S 0.00017 -0.00093 -0.00022 -0.00024 0.00109 188 3PX 0.00005 -0.00075 0.00504 0.00061 0.00833 189 3PY 0.00003 0.00011 -0.00031 0.00084 -0.00021 190 3PZ 0.00007 -0.00018 0.00686 0.00028 0.00254 191 4XX 0.00000 0.00003 0.00003 0.00001 0.00008 192 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 193 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 195 4XZ 0.00000 0.00005 0.00014 0.00002 0.00007 196 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 197 21 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00001 198 2S 0.00002 -0.00026 -0.00062 -0.00070 -0.00103 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 201 2PX 0.00000 -0.00003 -0.00007 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3S -0.00001 -0.00006 0.00051 0.00000 0.00014 205 3PX 0.00003 -0.00113 -0.00031 0.00000 -0.00002 206 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 207 3PZ 0.00001 -0.00020 -0.00033 0.00000 0.00008 208 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00001 0.00006 0.00000 0.00000 21 22 23 24 25 21 3S 0.55076 22 3PX 0.00000 0.12664 23 3PY 0.00000 0.00000 0.06783 24 3PZ 0.00000 0.00000 0.00000 0.13016 25 4XX -0.00521 0.00000 0.00000 0.00000 0.00095 26 4YY -0.00388 0.00000 0.00000 0.00000 -0.00007 27 4ZZ -0.00231 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00178 0.00000 0.00038 0.00000 0.00000 32 2S -0.00336 0.00000 0.00776 0.00000 -0.00046 33 2PX 0.00000 0.01766 0.00000 0.00000 0.00000 34 2PY 0.03299 0.00000 0.02184 0.00000 -0.00107 35 2PZ 0.00000 0.00000 0.00000 0.01431 0.00000 36 3S -0.09800 0.00000 -0.02984 0.00000 -0.00120 37 3PX 0.00000 0.02696 0.00000 0.00000 0.00000 38 3PY -0.02984 0.00000 0.00252 0.00000 -0.00090 39 3PZ 0.00000 0.00000 0.00000 0.02254 0.00000 40 4XX -0.00120 0.00000 -0.00090 0.00000 0.00003 41 4YY 0.00425 0.00000 0.00138 0.00000 -0.00005 42 4ZZ -0.00094 0.00000 -0.00112 0.00000 0.00000 43 4XY 0.00000 0.00114 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 0.00118 0.00000 46 4 C 1S -0.00004 -0.00003 0.00002 -0.00002 0.00000 47 2S -0.00017 -0.00011 -0.00160 0.00013 0.00000 48 2PX -0.00059 -0.00003 -0.00097 -0.00009 0.00000 49 2PY -0.00337 0.00000 -0.00428 -0.00018 0.00000 50 2PZ -0.00055 -0.00010 -0.00019 0.00024 0.00000 51 3S 0.00209 0.00101 -0.00413 -0.00083 0.00003 52 3PX -0.00067 0.00044 0.00111 -0.00043 0.00000 53 3PY 0.00590 0.00235 0.00295 -0.00031 -0.00003 54 3PZ -0.00168 -0.00059 0.00033 0.00073 0.00002 55 4XX -0.00011 -0.00012 -0.00044 0.00008 0.00000 56 4YY 0.00025 0.00006 0.00055 -0.00005 0.00000 57 4ZZ -0.00010 0.00006 -0.00002 -0.00002 0.00000 58 4XY -0.00016 0.00000 -0.00028 0.00002 0.00000 59 4XZ -0.00002 0.00000 -0.00001 0.00000 0.00000 60 4YZ -0.00010 0.00009 -0.00007 0.00005 0.00000 61 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 62 2S 0.00019 -0.00045 0.00008 0.00000 0.00000 63 2PX -0.00009 0.00026 0.00028 -0.00005 0.00000 64 2PY -0.00014 -0.00021 -0.00009 -0.00015 0.00000 65 2PZ 0.00010 -0.00064 -0.00015 0.00018 0.00000 66 3S 0.00508 -0.00340 0.00268 0.00004 -0.00003 67 3PX -0.00192 0.00053 0.00066 -0.00038 -0.00001 68 3PY 0.00245 0.00013 0.00002 -0.00039 -0.00002 69 3PZ -0.00041 -0.00245 -0.00080 0.00022 0.00001 70 4XX 0.00000 -0.00001 -0.00002 0.00003 0.00000 71 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 72 4ZZ -0.00001 0.00003 0.00000 -0.00001 0.00000 73 4XY -0.00005 -0.00003 0.00001 -0.00003 0.00000 74 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 75 4YZ -0.00002 -0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00012 0.00014 0.00000 0.00005 0.00000 77 2S -0.00277 -0.00282 0.00001 -0.00098 0.00000 78 2PX -0.00533 -0.00305 0.00006 -0.00217 0.00001 79 2PY -0.00003 -0.00002 -0.00033 -0.00001 0.00000 80 2PZ -0.00217 -0.00330 0.00002 -0.00026 0.00002 81 3S -0.02289 -0.01182 -0.00002 -0.00362 0.00005 82 3PX -0.01093 -0.00290 0.00010 -0.00347 0.00004 83 3PY -0.00001 -0.00013 -0.00259 -0.00005 0.00000 84 3PZ -0.00267 -0.00558 0.00003 0.00004 0.00017 85 4XX 0.00015 0.00009 0.00000 0.00023 0.00000 86 4YY 0.00000 -0.00011 0.00000 -0.00004 0.00000 87 4ZZ 0.00004 0.00024 0.00000 -0.00003 0.00000 88 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 89 4XZ 0.00002 0.00012 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 91 7 H 1S 0.04489 0.00948 0.00981 0.02974 -0.00078 92 2S 0.00299 0.00938 0.00826 0.02859 -0.00055 93 8 H 1S -0.00319 -0.00004 -0.00297 -0.00079 0.00000 94 2S -0.00518 -0.00092 -0.00469 -0.00235 0.00016 95 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 96 2S -0.00040 -0.00007 -0.00006 -0.00016 0.00000 97 10 H 1S 0.00008 0.00015 0.00002 0.00006 0.00000 98 2S 0.00239 0.00252 0.00011 0.00098 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00003 0.00000 0.00000 101 2PX 0.00004 0.00000 0.00014 0.00000 0.00000 102 2PY 0.00006 0.00000 0.00013 0.00000 0.00000 103 2PZ 0.00001 -0.00001 0.00003 -0.00001 0.00000 104 3S 0.00008 0.00002 0.00035 -0.00002 0.00000 105 3PX 0.00054 0.00000 0.00151 -0.00003 0.00000 106 3PY 0.00065 0.00004 0.00112 0.00005 0.00000 107 3PZ 0.00019 -0.00011 0.00030 -0.00010 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00001 -0.00004 0.00001 -0.00002 0.00000 115 2S -0.00071 0.00028 0.00041 0.00007 0.00000 116 2PX -0.00467 -0.00023 0.00146 -0.00096 0.00000 117 2PY -0.00287 -0.00242 0.00104 -0.00095 0.00000 118 2PZ -0.00119 -0.00060 0.00035 -0.00043 0.00000 119 3S -0.00059 0.00309 -0.00252 0.00095 0.00001 120 3PX -0.02240 -0.00013 0.00361 -0.00348 -0.00004 121 3PY -0.00976 -0.00599 0.00141 -0.00220 -0.00003 122 3PZ -0.00578 -0.00256 0.00110 -0.00259 0.00005 123 4XX 0.00006 -0.00002 0.00006 0.00003 0.00000 124 4YY -0.00041 -0.00034 0.00025 -0.00014 0.00000 125 4ZZ 0.00010 0.00004 -0.00005 -0.00001 0.00000 126 4XY -0.00028 0.00000 0.00021 -0.00004 0.00000 127 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ -0.00005 0.00002 0.00004 -0.00005 0.00000 129 13 C 1S 0.00002 0.00003 0.00000 0.00007 0.00000 130 2S -0.00057 -0.00079 0.00013 -0.00137 0.00000 131 2PX -0.00022 -0.00010 0.00006 -0.00057 0.00000 132 2PY 0.00041 -0.00015 -0.00020 0.00034 0.00000 133 2PZ -0.00091 -0.00143 0.00024 -0.00161 0.00000 134 3S -0.00191 -0.00153 -0.00015 -0.00247 0.00001 135 3PX -0.00068 0.00001 0.00042 -0.00026 0.00000 136 3PY 0.00083 -0.00025 -0.00066 0.00018 -0.00001 137 3PZ 0.00015 0.00024 -0.00032 0.00159 -0.00007 138 4XX 0.00002 0.00000 -0.00001 -0.00002 0.00000 139 4YY -0.00003 -0.00005 0.00000 -0.00011 0.00000 140 4ZZ 0.00003 0.00012 -0.00002 0.00019 0.00000 141 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 142 4XZ 0.00005 0.00004 -0.00001 0.00016 0.00000 143 4YZ 0.00002 0.00003 -0.00001 0.00007 0.00000 144 14 H 1S -0.00016 -0.00005 0.00004 -0.00068 0.00000 145 2S -0.00036 -0.00014 -0.00010 -0.00240 -0.00001 146 15 H 1S 0.00001 0.00004 0.00000 0.00006 0.00000 147 2S 0.00047 0.00097 -0.00009 0.00166 0.00000 148 16 C 1S 0.00001 0.00003 0.00001 0.00002 0.00000 149 2S -0.00051 -0.00077 -0.00037 -0.00074 0.00000 150 2PX -0.00037 -0.00034 -0.00021 -0.00099 0.00000 151 2PY -0.00069 -0.00060 -0.00032 -0.00049 0.00000 152 2PZ 0.00024 -0.00060 -0.00004 -0.00008 0.00000 153 3S -0.00253 -0.00275 -0.00006 -0.00288 0.00001 154 3PX -0.00112 -0.00151 -0.00107 -0.00483 -0.00001 155 3PY -0.00153 -0.00120 0.00088 -0.00107 0.00002 156 3PZ 0.00124 -0.00198 0.00004 -0.00017 -0.00001 157 4XX 0.00006 0.00010 -0.00006 0.00013 0.00000 158 4YY 0.00000 -0.00005 0.00005 -0.00005 0.00000 159 4ZZ -0.00001 -0.00001 -0.00001 -0.00001 0.00000 160 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 161 4XZ 0.00002 0.00005 -0.00002 0.00003 0.00000 162 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 163 17 H 1S 0.00001 0.00000 0.00003 -0.00001 0.00000 164 2S 0.00031 0.00001 0.00096 0.00001 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S -0.00004 -0.00018 0.00000 -0.00002 0.00000 167 2PX -0.00043 -0.00189 0.00025 -0.00037 0.00000 168 2PY -0.00010 -0.00009 0.00001 -0.00004 0.00000 169 2PZ -0.00012 -0.00040 0.00009 0.00020 0.00000 170 3S -0.00014 -0.00120 -0.00063 -0.00030 0.00000 171 3PX -0.00280 -0.00823 0.00085 -0.00209 0.00008 172 3PY -0.00053 -0.00106 -0.00001 -0.00026 0.00000 173 3PZ -0.00076 -0.00194 0.00045 0.00149 0.00002 174 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 175 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 176 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 177 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00006 -0.00009 -0.00001 0.00000 0.00000 182 20 C 1S 0.00014 0.00005 0.00003 0.00002 0.00000 183 2S 0.00024 -0.00060 -0.00054 0.00112 0.00002 184 2PX 0.00128 0.00479 -0.00010 0.00941 0.00001 185 2PY 0.00037 0.00029 0.00052 0.00039 0.00001 186 2PZ -0.00018 0.00881 0.00047 0.00292 0.00007 187 3S -0.00098 -0.00125 -0.00129 0.00147 0.00025 188 3PX 0.00068 0.00579 0.00022 0.01786 0.00018 189 3PY -0.00068 -0.00056 0.00207 -0.00080 0.00002 190 3PZ -0.00350 0.01480 0.00071 0.00177 0.00031 191 4XX 0.00036 0.00028 0.00009 0.00040 0.00000 192 4YY -0.00026 -0.00037 -0.00001 -0.00028 0.00000 193 4ZZ 0.00002 0.00042 -0.00001 0.00012 0.00000 194 4XY 0.00001 0.00001 0.00002 0.00003 0.00000 195 4XZ 0.00022 0.00024 0.00004 0.00014 -0.00001 196 4YZ -0.00001 0.00003 0.00000 0.00000 0.00000 197 21 H 1S -0.00039 -0.00058 -0.00006 -0.00054 0.00000 198 2S -0.00544 -0.00309 -0.00042 -0.00520 -0.00002 199 22 C 1S 0.00000 0.00007 0.00000 0.00000 0.00000 200 2S -0.00028 -0.00075 0.00000 -0.00013 0.00000 201 2PX -0.00140 -0.00011 0.00000 -0.00036 0.00002 202 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 203 2PZ -0.00032 -0.00007 0.00000 -0.00009 0.00000 204 3S 0.00119 0.00232 0.00000 0.00085 0.00001 205 3PX -0.00571 0.00027 0.00001 -0.00022 0.00031 206 3PY 0.00000 -0.00001 0.00024 0.00000 0.00000 207 3PZ -0.00170 -0.00090 0.00000 0.00057 0.00009 208 4XX 0.00003 0.00031 0.00000 0.00010 0.00000 209 4YY -0.00002 -0.00006 0.00000 -0.00001 0.00000 210 4ZZ 0.00001 -0.00013 0.00000 -0.00002 0.00000 211 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 212 4XZ 0.00001 0.00006 0.00000 -0.00001 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00020 -0.00002 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00091 27 4ZZ -0.00006 0.00083 28 4XY 0.00000 0.00000 0.00099 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 31 3 C 1S -0.00024 0.00000 0.00000 0.00000 0.00000 32 2S 0.00319 -0.00042 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00193 0.00000 0.00000 34 2PY 0.00242 -0.00117 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00204 36 3S 0.00425 -0.00094 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00114 0.00000 0.00000 38 3PY 0.00138 -0.00112 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00118 40 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00012 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 -0.00020 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 49 2PY 0.00001 0.00000 0.00003 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S -0.00002 0.00005 0.00009 0.00000 0.00005 52 3PX 0.00000 0.00004 0.00000 0.00000 0.00003 53 3PY 0.00003 -0.00008 0.00009 -0.00001 0.00002 54 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00001 -0.00004 0.00000 -0.00002 67 3PX -0.00001 0.00002 -0.00002 0.00001 -0.00002 68 3PY 0.00001 0.00000 0.00001 -0.00001 0.00001 69 3PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00002 0.00000 0.00003 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S 0.00000 0.00013 0.00000 0.00002 0.00000 82 3PX -0.00010 0.00025 0.00000 0.00010 0.00000 83 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 84 3PZ -0.00005 0.00000 0.00000 0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00080 0.00196 0.00079 0.00138 0.00254 92 2S -0.00116 0.00252 0.00018 0.00020 0.00048 93 8 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 94 2S -0.00009 0.00007 0.00010 0.00000 0.00025 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00007 -0.00001 -0.00002 0.00000 0.00001 120 3PX 0.00030 0.00003 -0.00002 0.00000 0.00004 121 3PY 0.00033 -0.00005 0.00016 -0.00005 0.00004 122 3PZ 0.00004 -0.00001 0.00005 0.00002 0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 134 3S -0.00002 0.00005 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00003 0.00000 0.00000 -0.00001 137 3PZ -0.00002 0.00014 0.00001 0.00002 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00001 -0.00001 0.00000 0.00001 154 3PX 0.00000 -0.00001 0.00005 -0.00003 0.00009 155 3PY 0.00002 -0.00002 -0.00001 0.00002 -0.00001 156 3PZ 0.00000 -0.00001 0.00007 -0.00001 0.00002 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00001 -0.00001 0.00000 171 3PX -0.00001 -0.00003 0.00001 -0.00001 0.00000 172 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00001 0.00005 0.00001 184 2PX -0.00001 0.00006 0.00002 0.00011 0.00002 185 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 186 2PZ -0.00001 -0.00001 0.00001 0.00005 0.00001 187 3S -0.00006 -0.00008 0.00002 0.00020 0.00004 188 3PX -0.00015 0.00031 0.00005 0.00020 0.00010 189 3PY 0.00000 -0.00002 0.00001 0.00002 0.00000 190 3PZ -0.00009 0.00002 0.00004 0.00008 0.00002 191 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00005 -0.00002 0.00002 -0.00001 0.00001 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00001 0.00000 0.00000 0.00000 205 3PX -0.00005 -0.00001 0.00000 0.00005 0.00000 206 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 207 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05570 32 2S -0.01298 0.31848 33 2PX 0.00000 0.00000 0.36792 34 2PY 0.00000 0.00000 0.00000 0.42070 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37980 36 3S -0.04328 0.27774 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11492 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07352 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11624 40 4XX -0.00106 -0.00669 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00140 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00397 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 -0.00029 -0.00095 -0.00044 -0.00039 47 2S -0.00030 0.00764 0.01776 0.00871 0.00731 48 2PX -0.00096 0.01695 0.01474 0.01683 0.01832 49 2PY -0.00040 0.00625 0.01621 0.00096 0.00560 50 2PZ -0.00034 0.00584 0.01808 0.00523 -0.00004 51 3S 0.00070 0.00185 0.01814 0.00737 0.00700 52 3PX 0.00069 0.00078 -0.00001 0.00242 0.00399 53 3PY 0.00068 0.00064 0.00682 0.00261 0.00203 54 3PZ 0.00029 -0.00087 0.00427 0.00047 0.00266 55 4XX -0.00005 0.00081 -0.00088 0.00125 0.00086 56 4YY 0.00001 -0.00028 -0.00017 -0.00037 -0.00023 57 4ZZ 0.00000 -0.00007 -0.00006 0.00013 -0.00015 58 4XY -0.00010 0.00143 0.00117 0.00016 0.00140 59 4XZ -0.00004 0.00061 0.00029 0.00061 -0.00005 60 4YZ -0.00004 0.00065 0.00154 0.00007 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00019 0.00000 -0.00009 63 2PX 0.00000 -0.00018 -0.00031 0.00000 -0.00028 64 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 65 2PZ 0.00000 -0.00009 -0.00032 0.00000 -0.00005 66 3S 0.00008 -0.00231 -0.00477 0.00002 -0.00220 67 3PX 0.00008 -0.00192 -0.00208 0.00002 -0.00270 68 3PY 0.00000 -0.00002 -0.00007 -0.00038 -0.00003 69 3PZ 0.00003 -0.00082 -0.00275 0.00000 -0.00015 70 4XX 0.00000 0.00001 0.00002 0.00000 0.00003 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00003 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2PX 0.00000 -0.00001 0.00000 -0.00001 -0.00002 79 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00003 -0.00001 0.00001 81 3S 0.00001 0.00005 -0.00058 -0.00009 0.00006 82 3PX 0.00003 -0.00042 0.00017 -0.00011 -0.00029 83 3PY 0.00001 0.00005 0.00015 -0.00007 -0.00005 84 3PZ 0.00001 -0.00012 -0.00079 -0.00021 0.00022 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00003 -0.00052 -0.00008 92 2S 0.00020 -0.00288 -0.00061 -0.00607 -0.00104 93 8 H 1S -0.00206 0.03267 0.01951 0.02495 0.05558 94 2S -0.00110 0.01289 0.01236 0.01318 0.03318 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00010 0.00027 0.00002 0.00012 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 -0.00001 -0.00005 0.00000 101 2PX 0.00000 -0.00005 -0.00004 -0.00015 -0.00004 102 2PY 0.00000 -0.00003 -0.00007 -0.00012 -0.00002 103 2PZ 0.00000 -0.00002 -0.00004 -0.00004 0.00000 104 3S 0.00002 -0.00015 0.00019 -0.00205 0.00009 105 3PX 0.00007 -0.00163 -0.00043 -0.00320 -0.00088 106 3PY 0.00004 -0.00063 -0.00077 -0.00226 -0.00007 107 3PZ 0.00002 -0.00062 -0.00089 -0.00080 -0.00016 108 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 109 4YY 0.00000 -0.00001 0.00000 0.00002 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00002 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 121 3PY 0.00000 0.00001 0.00000 0.00005 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 131 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 132 2PY 0.00000 0.00000 0.00001 0.00000 -0.00001 133 2PZ 0.00000 -0.00003 -0.00005 -0.00001 -0.00011 134 3S 0.00002 -0.00045 -0.00026 -0.00021 -0.00080 135 3PX 0.00001 -0.00013 0.00000 0.00023 0.00012 136 3PY 0.00000 -0.00008 0.00014 -0.00002 -0.00033 137 3PZ 0.00003 -0.00031 0.00049 -0.00026 0.00038 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 145 2S 0.00000 -0.00011 -0.00002 -0.00006 -0.00078 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00002 0.00007 0.00000 0.00013 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00015 0.00011 -0.00001 0.00016 150 2PX 0.00000 0.00009 0.00195 0.00012 0.00183 151 2PY 0.00000 -0.00001 0.00010 -0.00003 0.00006 152 2PZ 0.00000 0.00012 0.00165 0.00009 0.00130 153 3S 0.00017 -0.00093 -0.00022 -0.00024 0.00109 154 3PX 0.00005 -0.00075 0.00504 0.00061 0.00833 155 3PY 0.00003 0.00011 -0.00031 0.00084 -0.00021 156 3PZ 0.00007 -0.00018 0.00686 0.00028 0.00254 157 4XX 0.00000 0.00003 0.00003 0.00001 0.00008 158 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 159 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 161 4XZ 0.00000 0.00005 0.00014 0.00002 0.00007 162 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 163 17 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00001 164 2S 0.00002 -0.00026 -0.00062 -0.00070 -0.00103 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 167 2PX 0.00000 -0.00003 -0.00007 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 170 3S -0.00001 -0.00006 0.00051 0.00000 0.00014 171 3PX 0.00003 -0.00113 -0.00031 0.00000 -0.00002 172 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 173 3PZ 0.00001 -0.00020 -0.00033 0.00000 0.00008 174 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00001 0.00006 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00002 0.00000 -0.00001 184 2PX 0.00000 0.00000 -0.00002 -0.00002 -0.00002 185 2PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 186 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 187 3S 0.00000 -0.00010 -0.00037 0.00010 -0.00048 188 3PX 0.00001 -0.00013 -0.00065 -0.00079 -0.00108 189 3PY -0.00001 -0.00004 -0.00026 0.00053 -0.00021 190 3PZ 0.00000 -0.00007 -0.00037 -0.00040 -0.00009 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00001 -0.00001 0.00008 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 204 3S 0.00000 0.00002 -0.00025 -0.00008 -0.00003 205 3PX 0.00002 -0.00036 -0.00221 -0.00004 -0.00037 206 3PY 0.00000 -0.00002 -0.00035 -0.00002 -0.00002 207 3PZ 0.00000 -0.00008 -0.00048 0.00006 0.00013 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 36 37 38 39 40 36 3S 0.55075 37 3PX 0.00000 0.12663 38 3PY 0.00000 0.00000 0.06783 39 3PZ 0.00000 0.00000 0.00000 0.13017 40 4XX -0.00521 0.00000 0.00000 0.00000 0.00095 41 4YY -0.00388 0.00000 0.00000 0.00000 -0.00007 42 4ZZ -0.00231 0.00000 0.00000 0.00000 0.00007 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 0.00105 -0.00003 -0.00095 0.00021 -0.00004 47 2S -0.00078 0.00664 0.00697 0.00125 0.00095 48 2PX 0.02627 0.00133 0.01031 0.00941 -0.00034 49 2PY 0.01340 0.01072 0.00177 0.00477 0.00079 50 2PZ 0.00962 0.01189 0.00289 -0.00050 0.00058 51 3S -0.02522 0.00893 0.00480 0.00046 0.00154 52 3PX -0.00638 0.00087 0.00273 0.00158 -0.00033 53 3PY -0.00974 0.00242 0.00198 -0.00091 0.00037 54 3PZ -0.00174 0.00422 -0.00027 0.00297 0.00060 55 4XX 0.00376 -0.00081 0.00036 0.00165 -0.00001 56 4YY -0.00170 -0.00007 -0.00034 -0.00063 -0.00005 57 4ZZ 0.00025 0.00085 -0.00023 -0.00043 -0.00002 58 4XY 0.00182 0.00006 0.00003 0.00045 -0.00001 59 4XZ 0.00027 0.00002 0.00006 0.00017 0.00000 60 4YZ 0.00071 0.00050 0.00003 0.00012 -0.00004 61 5 C 1S 0.00012 0.00014 0.00000 0.00005 0.00000 62 2S -0.00277 -0.00282 0.00001 -0.00098 0.00000 63 2PX -0.00533 -0.00305 0.00006 -0.00217 0.00001 64 2PY -0.00003 -0.00002 -0.00033 -0.00001 0.00000 65 2PZ -0.00217 -0.00330 0.00002 -0.00026 0.00002 66 3S -0.02289 -0.01182 -0.00002 -0.00362 0.00005 67 3PX -0.01093 -0.00290 0.00010 -0.00347 0.00004 68 3PY -0.00001 -0.00013 -0.00259 -0.00005 0.00000 69 3PZ -0.00267 -0.00558 0.00003 0.00004 0.00017 70 4XX 0.00015 0.00009 0.00000 0.00023 0.00000 71 4YY 0.00000 -0.00011 0.00000 -0.00004 0.00000 72 4ZZ 0.00004 0.00024 0.00000 -0.00003 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00002 0.00012 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 76 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 77 2S 0.00019 -0.00045 0.00008 0.00000 0.00000 78 2PX -0.00009 0.00026 0.00028 -0.00005 0.00000 79 2PY -0.00014 -0.00021 -0.00009 -0.00015 0.00000 80 2PZ 0.00010 -0.00064 -0.00015 0.00018 0.00000 81 3S 0.00508 -0.00340 0.00268 0.00004 -0.00003 82 3PX -0.00192 0.00053 0.00066 -0.00038 -0.00001 83 3PY 0.00245 0.00013 0.00002 -0.00039 -0.00002 84 3PZ -0.00041 -0.00245 -0.00080 0.00022 0.00001 85 4XX 0.00000 -0.00001 -0.00002 0.00003 0.00000 86 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 87 4ZZ -0.00001 0.00003 0.00000 -0.00001 0.00000 88 4XY -0.00005 -0.00003 0.00001 -0.00003 0.00000 89 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00002 -0.00003 0.00000 -0.00001 0.00000 91 7 H 1S -0.00320 -0.00004 -0.00297 -0.00079 0.00000 92 2S -0.00518 -0.00092 -0.00469 -0.00235 0.00016 93 8 H 1S 0.04489 0.00949 0.00982 0.02974 -0.00078 94 2S 0.00299 0.00938 0.00826 0.02859 -0.00055 95 9 H 1S 0.00008 0.00015 0.00002 0.00006 0.00000 96 2S 0.00239 0.00252 0.00011 0.00098 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S -0.00040 -0.00007 -0.00006 -0.00016 0.00000 99 11 O 1S 0.00001 -0.00004 0.00001 -0.00002 0.00000 100 2S -0.00071 0.00028 0.00041 0.00007 0.00000 101 2PX -0.00467 -0.00023 0.00146 -0.00096 0.00000 102 2PY -0.00287 -0.00242 0.00104 -0.00095 0.00000 103 2PZ -0.00119 -0.00060 0.00035 -0.00043 0.00000 104 3S -0.00059 0.00309 -0.00252 0.00095 0.00001 105 3PX -0.02240 -0.00013 0.00361 -0.00348 -0.00004 106 3PY -0.00975 -0.00599 0.00141 -0.00220 -0.00003 107 3PZ -0.00578 -0.00256 0.00110 -0.00259 0.00005 108 4XX 0.00006 -0.00002 0.00006 0.00003 0.00000 109 4YY -0.00041 -0.00034 0.00025 -0.00014 0.00000 110 4ZZ 0.00010 0.00004 -0.00005 -0.00001 0.00000 111 4XY -0.00028 0.00000 0.00021 -0.00004 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00005 0.00002 0.00004 -0.00005 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 0.00003 0.00000 0.00000 116 2PX 0.00004 0.00000 0.00014 0.00000 0.00000 117 2PY 0.00006 0.00000 0.00013 0.00000 0.00000 118 2PZ 0.00001 -0.00001 0.00003 -0.00001 0.00000 119 3S 0.00008 0.00002 0.00035 -0.00002 0.00000 120 3PX 0.00054 0.00000 0.00151 -0.00003 0.00000 121 3PY 0.00065 0.00004 0.00112 0.00005 0.00000 122 3PZ 0.00019 -0.00011 0.00030 -0.00010 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00002 0.00003 0.00000 0.00007 0.00000 130 2S -0.00057 -0.00079 0.00013 -0.00137 0.00000 131 2PX -0.00022 -0.00010 0.00006 -0.00057 0.00000 132 2PY 0.00041 -0.00015 -0.00020 0.00034 0.00000 133 2PZ -0.00091 -0.00143 0.00024 -0.00161 0.00000 134 3S -0.00190 -0.00153 -0.00015 -0.00247 0.00001 135 3PX -0.00068 0.00001 0.00041 -0.00027 0.00000 136 3PY 0.00083 -0.00025 -0.00066 0.00018 -0.00001 137 3PZ 0.00015 0.00024 -0.00032 0.00159 -0.00007 138 4XX 0.00002 0.00000 -0.00001 -0.00002 0.00000 139 4YY -0.00003 -0.00005 0.00000 -0.00011 0.00000 140 4ZZ 0.00003 0.00012 -0.00002 0.00019 0.00000 141 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 142 4XZ 0.00005 0.00004 -0.00001 0.00016 0.00000 143 4YZ 0.00002 0.00003 -0.00001 0.00007 0.00000 144 14 H 1S -0.00016 -0.00005 0.00004 -0.00068 0.00000 145 2S -0.00036 -0.00014 -0.00010 -0.00240 -0.00001 146 15 H 1S 0.00001 0.00004 0.00000 0.00006 0.00000 147 2S 0.00047 0.00097 -0.00009 0.00166 0.00000 148 16 C 1S 0.00014 0.00005 0.00003 0.00002 0.00000 149 2S 0.00024 -0.00060 -0.00054 0.00111 0.00002 150 2PX 0.00128 0.00479 -0.00010 0.00941 0.00001 151 2PY 0.00037 0.00029 0.00052 0.00039 0.00001 152 2PZ -0.00018 0.00881 0.00047 0.00292 0.00007 153 3S -0.00098 -0.00125 -0.00129 0.00147 0.00025 154 3PX 0.00067 0.00579 0.00022 0.01787 0.00018 155 3PY -0.00069 -0.00056 0.00207 -0.00080 0.00002 156 3PZ -0.00350 0.01480 0.00071 0.00177 0.00031 157 4XX 0.00036 0.00028 0.00009 0.00040 0.00000 158 4YY -0.00026 -0.00037 -0.00001 -0.00028 0.00000 159 4ZZ 0.00002 0.00042 -0.00001 0.00012 0.00000 160 4XY 0.00001 0.00001 0.00002 0.00003 0.00000 161 4XZ 0.00022 0.00024 0.00004 0.00014 -0.00001 162 4YZ -0.00001 0.00003 0.00000 0.00000 0.00000 163 17 H 1S -0.00039 -0.00058 -0.00006 -0.00054 0.00000 164 2S -0.00544 -0.00309 -0.00042 -0.00520 -0.00002 165 18 C 1S 0.00000 0.00007 0.00000 0.00000 0.00000 166 2S -0.00028 -0.00075 0.00000 -0.00013 0.00000 167 2PX -0.00140 -0.00011 0.00000 -0.00036 0.00002 168 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 169 2PZ -0.00032 -0.00007 0.00000 -0.00009 0.00000 170 3S 0.00119 0.00232 0.00000 0.00085 0.00001 171 3PX -0.00571 0.00027 0.00001 -0.00022 0.00031 172 3PY 0.00000 -0.00001 0.00024 0.00000 0.00000 173 3PZ -0.00170 -0.00090 0.00000 0.00057 0.00009 174 4XX 0.00003 0.00031 0.00000 0.00010 0.00000 175 4YY -0.00002 -0.00006 0.00000 -0.00001 0.00000 176 4ZZ 0.00001 -0.00013 0.00000 -0.00002 0.00000 177 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 178 4XZ 0.00001 0.00006 0.00000 -0.00001 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00020 -0.00002 0.00000 0.00000 182 20 C 1S 0.00001 0.00003 0.00001 0.00002 0.00000 183 2S -0.00051 -0.00077 -0.00037 -0.00074 0.00000 184 2PX -0.00037 -0.00034 -0.00021 -0.00099 0.00000 185 2PY -0.00069 -0.00060 -0.00032 -0.00049 0.00000 186 2PZ 0.00024 -0.00060 -0.00004 -0.00008 0.00000 187 3S -0.00253 -0.00275 -0.00006 -0.00288 0.00001 188 3PX -0.00112 -0.00151 -0.00107 -0.00484 -0.00001 189 3PY -0.00153 -0.00120 0.00088 -0.00107 0.00002 190 3PZ 0.00124 -0.00198 0.00004 -0.00017 -0.00001 191 4XX 0.00006 0.00010 -0.00006 0.00013 0.00000 192 4YY 0.00000 -0.00005 0.00005 -0.00005 0.00000 193 4ZZ -0.00001 -0.00001 -0.00001 -0.00001 0.00000 194 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 195 4XZ 0.00002 0.00005 -0.00002 0.00003 0.00000 196 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 197 21 H 1S 0.00001 0.00000 0.00003 -0.00001 0.00000 198 2S 0.00031 0.00001 0.00096 0.00001 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S -0.00004 -0.00018 0.00000 -0.00002 0.00000 201 2PX -0.00043 -0.00189 0.00025 -0.00037 0.00000 202 2PY -0.00010 -0.00009 0.00001 -0.00004 0.00000 203 2PZ -0.00012 -0.00040 0.00009 0.00020 0.00000 204 3S -0.00014 -0.00120 -0.00063 -0.00030 0.00000 205 3PX -0.00280 -0.00823 0.00085 -0.00209 0.00008 206 3PY -0.00053 -0.00106 -0.00001 -0.00026 0.00000 207 3PZ -0.00076 -0.00194 0.00045 0.00149 0.00002 208 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 209 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 210 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 211 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00006 -0.00009 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00091 42 4ZZ -0.00005 0.00083 43 4XY 0.00000 0.00000 0.00099 44 4XZ 0.00000 0.00000 0.00000 0.00067 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 4 C 1S 0.00000 0.00000 -0.00007 -0.00004 -0.00003 47 2S -0.00028 -0.00013 0.00107 0.00070 0.00042 48 2PX -0.00029 -0.00025 0.00086 0.00043 0.00083 49 2PY -0.00028 -0.00016 0.00001 0.00074 0.00001 50 2PZ -0.00009 -0.00011 0.00074 -0.00001 0.00000 51 3S -0.00061 -0.00023 0.00041 0.00022 0.00025 52 3PX 0.00015 0.00028 0.00002 0.00001 0.00014 53 3PY 0.00012 -0.00043 -0.00008 0.00003 -0.00007 54 3PZ -0.00006 -0.00030 0.00009 0.00007 0.00004 55 4XX -0.00009 0.00002 -0.00002 0.00001 -0.00006 56 4YY 0.00002 -0.00002 0.00000 -0.00005 0.00000 57 4ZZ -0.00002 0.00001 -0.00007 0.00000 0.00000 58 4XY -0.00001 -0.00006 0.00003 0.00000 0.00001 59 4XZ -0.00004 0.00000 -0.00001 0.00001 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00003 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 3S 0.00000 0.00013 0.00000 0.00002 0.00000 67 3PX -0.00010 0.00025 0.00000 0.00010 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 69 3PZ -0.00005 0.00000 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 -0.00004 0.00000 -0.00002 82 3PX -0.00001 0.00002 -0.00002 0.00001 -0.00002 83 3PY 0.00001 0.00000 0.00001 -0.00001 0.00001 84 3PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 92 2S -0.00009 0.00007 0.00010 0.00000 0.00025 93 8 H 1S -0.00080 0.00196 0.00079 0.00138 0.00254 94 2S -0.00116 0.00252 0.00019 0.00020 0.00048 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00007 -0.00001 -0.00002 0.00000 0.00001 105 3PX 0.00030 0.00003 -0.00002 0.00000 0.00004 106 3PY 0.00033 -0.00005 0.00016 -0.00005 0.00004 107 3PZ 0.00004 -0.00001 0.00005 0.00002 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 134 3S -0.00002 0.00005 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00003 0.00000 0.00000 -0.00001 137 3PZ -0.00002 0.00014 0.00001 0.00002 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00001 0.00005 0.00001 150 2PX -0.00001 0.00006 0.00002 0.00011 0.00002 151 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 152 2PZ -0.00001 -0.00001 0.00001 0.00005 0.00001 153 3S -0.00006 -0.00008 0.00002 0.00020 0.00004 154 3PX -0.00015 0.00031 0.00005 0.00020 0.00010 155 3PY 0.00000 -0.00002 0.00001 0.00002 0.00000 156 3PZ -0.00009 0.00002 0.00004 0.00008 0.00002 157 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00005 -0.00002 0.00002 -0.00001 0.00001 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00001 0.00000 0.00000 0.00000 171 3PX -0.00005 -0.00001 0.00000 0.00005 0.00000 172 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 173 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00001 -0.00001 0.00000 0.00001 188 3PX 0.00000 -0.00001 0.00005 -0.00003 0.00009 189 3PY 0.00002 -0.00002 -0.00001 0.00002 -0.00001 190 3PZ 0.00000 -0.00001 0.00007 -0.00001 0.00002 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00001 -0.00001 0.00000 205 3PX -0.00001 -0.00003 0.00001 -0.00001 0.00000 206 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05381 47 2S -0.01557 0.35855 48 2PX 0.00000 0.00000 0.37724 49 2PY 0.00000 0.00000 0.00000 0.42605 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32858 51 3S -0.02761 0.20695 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.04912 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00339 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07014 55 4XX -0.00100 -0.00848 0.00000 0.00000 0.00000 56 4YY -0.00121 -0.00258 0.00000 0.00000 0.00000 57 4ZZ -0.00087 -0.01095 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00026 -0.00074 -0.00042 -0.00046 62 2S -0.00028 0.00696 0.01363 0.00696 0.00858 63 2PX -0.00076 0.01438 0.00912 0.01359 0.01904 64 2PY -0.00045 0.00897 0.01374 0.00173 0.00898 65 2PZ -0.00046 0.00861 0.01859 0.00891 0.00070 66 3S 0.00103 -0.00201 0.02005 0.01407 0.01070 67 3PX 0.00037 0.00303 -0.00063 0.01020 0.01032 68 3PY -0.00110 0.00723 0.00994 0.00167 0.00653 69 3PZ 0.00011 0.00221 0.01012 0.00634 -0.00047 70 4XX -0.00003 0.00056 -0.00045 0.00054 0.00041 71 4YY 0.00000 -0.00022 -0.00012 -0.00032 -0.00008 72 4ZZ -0.00001 0.00015 0.00012 0.00005 -0.00020 73 4XY -0.00006 0.00095 0.00057 0.00006 0.00092 74 4XZ -0.00005 0.00075 0.00023 0.00084 0.00000 75 4YZ -0.00004 0.00059 0.00091 0.00003 0.00007 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 -0.00006 -0.00017 -0.00004 78 2PX 0.00000 -0.00003 -0.00003 -0.00007 0.00001 79 2PY 0.00000 -0.00025 -0.00015 -0.00045 -0.00012 80 2PZ 0.00000 -0.00002 0.00001 -0.00002 -0.00001 81 3S -0.00007 0.00003 -0.00028 -0.00416 0.00007 82 3PX -0.00004 0.00011 0.00002 -0.00048 0.00000 83 3PY 0.00000 -0.00145 -0.00029 -0.00419 -0.00004 84 3PZ -0.00002 -0.00006 -0.00007 -0.00013 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00001 0.00003 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00013 0.00012 0.00005 93 8 H 1S 0.00000 -0.00017 -0.00043 -0.00002 -0.00020 94 2S 0.00025 -0.00376 -0.00566 0.00009 -0.00303 95 9 H 1S 0.00000 -0.00015 -0.00040 -0.00002 -0.00023 96 2S 0.00025 -0.00356 -0.00611 0.00010 -0.00341 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00013 0.00016 0.00008 99 11 O 1S 0.00000 -0.00026 -0.00001 -0.00198 -0.00001 100 2S -0.00015 0.00379 0.00021 0.02886 0.00019 101 2PX -0.00002 0.00032 0.01235 0.00175 -0.00024 102 2PY -0.00178 0.04272 0.00169 0.10299 0.00136 103 2PZ -0.00001 0.00021 -0.00024 0.00131 0.01971 104 3S -0.00083 -0.01267 -0.00005 0.00881 -0.00016 105 3PX -0.00006 0.00042 0.02139 0.00151 -0.00027 106 3PY -0.00832 0.06356 0.00139 0.05541 0.00116 107 3PZ -0.00004 0.00030 -0.00027 0.00119 0.03787 108 4XX 0.00001 -0.00068 0.00002 -0.00094 0.00000 109 4YY -0.00082 0.00785 0.00032 0.00968 0.00026 110 4ZZ 0.00001 -0.00066 -0.00001 -0.00086 0.00001 111 4XY -0.00002 0.00010 0.00380 0.00028 -0.00002 112 4XZ 0.00000 0.00000 0.00002 0.00001 0.00004 113 4YZ -0.00001 0.00006 -0.00002 0.00019 0.00454 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00002 -0.00003 0.00004 -0.00006 135 3PX 0.00000 -0.00014 -0.00028 -0.00011 -0.00018 136 3PY 0.00000 -0.00007 -0.00016 0.00000 0.00007 137 3PZ 0.00000 -0.00003 0.00005 -0.00001 0.00004 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 -0.00014 0.00010 -0.00007 0.00012 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 150 2PX 0.00000 -0.00002 -0.00002 0.00000 0.00002 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 153 3S -0.00001 0.00000 -0.00070 -0.00004 -0.00023 154 3PX 0.00003 -0.00057 0.00093 -0.00010 0.00060 155 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 156 3PZ 0.00000 -0.00011 -0.00009 0.00000 -0.00008 157 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 164 2S 0.00000 -0.00016 -0.00012 -0.00004 0.00009 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00002 0.00000 0.00000 171 3PX 0.00000 -0.00002 -0.00004 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 188 3PX 0.00000 0.00003 0.00000 0.00005 -0.00002 189 3PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 190 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.22567 52 3PX 0.00000 0.04067 53 3PY 0.00000 0.00000 0.03597 54 3PZ 0.00000 0.00000 0.00000 0.06508 55 4XX -0.00375 0.00000 0.00000 0.00000 0.00216 56 4YY -0.00438 0.00000 0.00000 0.00000 -0.00040 57 4ZZ -0.00507 0.00000 0.00000 0.00000 0.00032 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00016 0.00028 -0.00011 0.00011 -0.00002 62 2S 0.00574 0.00011 0.00418 0.00086 0.00039 63 2PX 0.01506 0.00009 0.00615 0.00419 -0.00075 64 2PY 0.00833 0.00257 0.00194 0.00138 0.00065 65 2PZ 0.00942 0.00334 0.00427 0.00111 0.00048 66 3S -0.00943 -0.00072 -0.00328 -0.00416 0.00128 67 3PX 0.00506 0.00056 0.00114 0.00233 -0.00061 68 3PY 0.00483 0.00145 0.00058 0.00197 -0.00002 69 3PZ 0.00406 0.00292 0.00140 0.00309 0.00116 70 4XX 0.00079 -0.00031 -0.00016 0.00053 0.00001 71 4YY -0.00060 -0.00010 0.00009 0.00011 -0.00005 72 4ZZ 0.00036 0.00048 -0.00008 -0.00038 0.00000 73 4XY 0.00050 0.00000 -0.00012 0.00017 -0.00003 74 4XZ 0.00026 0.00000 0.00004 0.00003 0.00002 75 4YZ 0.00028 0.00013 -0.00006 0.00001 -0.00009 76 6 C 1S 0.00001 0.00002 -0.00014 0.00000 0.00000 77 2S -0.00077 -0.00052 0.00147 -0.00015 0.00000 78 2PX -0.00109 0.00005 -0.00052 -0.00032 0.00000 79 2PY -0.00274 -0.00067 0.00256 -0.00029 -0.00001 80 2PZ -0.00050 -0.00032 0.00000 0.00013 0.00001 81 3S 0.00037 -0.00207 0.00433 0.00025 -0.00010 82 3PX -0.00114 0.00062 -0.00028 -0.00065 -0.00009 83 3PY -0.00446 0.00032 0.00251 0.00102 -0.00012 84 3PZ -0.00035 -0.00080 0.00031 -0.00016 0.00015 85 4XX 0.00004 0.00002 -0.00010 0.00002 0.00000 86 4YY 0.00002 0.00000 0.00007 0.00001 0.00000 87 4ZZ 0.00004 0.00002 -0.00005 0.00000 0.00000 88 4XY 0.00012 0.00000 0.00011 0.00004 0.00000 89 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00003 0.00007 0.00000 0.00000 91 7 H 1S 0.00008 0.00007 0.00000 0.00002 0.00000 92 2S 0.00107 0.00067 -0.00001 0.00023 0.00000 93 8 H 1S -0.00293 -0.00144 -0.00055 -0.00033 0.00003 94 2S -0.00994 -0.00332 -0.00101 0.00008 0.00022 95 9 H 1S -0.00262 -0.00034 -0.00053 -0.00078 0.00005 96 2S -0.01062 -0.00070 -0.00115 -0.00206 0.00055 97 10 H 1S 0.00009 0.00006 0.00003 0.00003 0.00000 98 2S 0.00128 0.00064 0.00037 0.00038 0.00000 99 11 O 1S 0.00154 0.00000 0.00027 0.00000 0.00001 100 2S -0.02282 -0.00005 -0.01433 0.00001 -0.00067 101 2PX 0.00041 0.01758 -0.00030 -0.00007 0.00010 102 2PY 0.02216 0.00009 -0.00467 0.00021 -0.00145 103 2PZ 0.00015 -0.00007 -0.00011 0.02349 -0.00001 104 3S -0.07513 -0.00022 -0.02237 -0.00022 -0.00255 105 3PX 0.00089 0.03942 -0.00053 -0.00010 -0.00008 106 3PY 0.04105 0.00013 -0.00172 0.00029 -0.00439 107 3PZ 0.00029 -0.00010 -0.00020 0.05177 -0.00002 108 4XX -0.00045 -0.00002 0.00121 0.00000 0.00007 109 4YY 0.00588 0.00006 -0.00155 0.00008 -0.00024 110 4ZZ -0.00056 0.00000 0.00106 -0.00002 0.00002 111 4XY 0.00004 0.00121 -0.00001 -0.00001 0.00001 112 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 113 4YZ 0.00002 -0.00001 0.00000 0.00169 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00001 0.00000 0.00006 0.00000 0.00000 120 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 121 3PY -0.00001 0.00000 -0.00014 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00001 -0.00002 -0.00004 -0.00007 0.00000 131 2PX 0.00000 -0.00002 -0.00011 -0.00006 0.00000 132 2PY -0.00011 -0.00011 -0.00008 0.00003 0.00000 133 2PZ 0.00000 -0.00001 -0.00011 -0.00003 0.00000 134 3S 0.00003 0.00002 -0.00026 -0.00021 0.00000 135 3PX -0.00004 -0.00053 -0.00024 -0.00060 0.00001 136 3PY -0.00062 -0.00045 -0.00012 0.00017 0.00000 137 3PZ -0.00037 0.00012 -0.00058 0.00006 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00007 -0.00004 0.00000 145 2S -0.00040 0.00032 -0.00047 0.00056 -0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00001 0.00002 0.00005 0.00000 148 16 C 1S 0.00001 0.00001 0.00000 0.00001 0.00000 149 2S -0.00019 -0.00059 -0.00007 -0.00009 0.00000 150 2PX -0.00015 -0.00010 -0.00020 0.00015 0.00001 151 2PY 0.00002 -0.00004 -0.00002 -0.00001 0.00000 152 2PZ 0.00006 0.00011 0.00004 -0.00001 0.00000 153 3S 0.00028 -0.00303 -0.00007 -0.00102 0.00002 154 3PX -0.00030 0.00162 -0.00036 0.00123 0.00025 155 3PY -0.00001 -0.00016 0.00034 0.00002 0.00001 156 3PZ 0.00009 0.00015 0.00005 0.00000 0.00008 157 4XX 0.00001 0.00009 0.00000 0.00004 0.00000 158 4YY 0.00001 -0.00002 0.00000 -0.00001 0.00000 159 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 161 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00002 -0.00027 0.00006 -0.00008 0.00000 164 2S 0.00016 0.00098 -0.00007 0.00012 -0.00005 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00001 0.00001 0.00001 0.00000 0.00000 167 2PX 0.00002 -0.00001 0.00002 0.00000 0.00000 168 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S -0.00009 0.00020 -0.00001 -0.00001 0.00000 171 3PX 0.00011 -0.00010 0.00012 0.00000 0.00000 172 3PY 0.00002 0.00001 -0.00003 0.00000 0.00000 173 3PZ 0.00000 0.00001 0.00000 0.00013 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 -0.00002 0.00000 -0.00001 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00000 0.00002 0.00000 0.00000 184 2PX 0.00002 0.00002 0.00001 -0.00002 0.00000 185 2PY 0.00001 0.00001 0.00000 -0.00001 0.00000 186 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 187 3S 0.00006 -0.00013 0.00008 -0.00001 0.00000 188 3PX 0.00023 0.00004 0.00010 -0.00014 0.00000 189 3PY 0.00003 -0.00007 0.00004 -0.00005 0.00000 190 3PZ -0.00001 -0.00001 -0.00003 0.00004 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00001 0.00002 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00003 0.00000 0.00001 0.00000 0.00000 205 3PX 0.00012 -0.00004 0.00012 0.00000 0.00000 206 3PY 0.00005 0.00005 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00226 57 4ZZ -0.00023 0.00175 58 4XY 0.00000 0.00000 0.00399 59 4XZ 0.00000 0.00000 0.00000 0.00058 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00308 61 5 C 1S 0.00000 -0.00001 -0.00009 -0.00005 -0.00005 62 2S -0.00024 0.00017 0.00148 0.00075 0.00081 63 2PX -0.00016 0.00043 0.00085 0.00018 0.00153 64 2PY -0.00042 0.00043 0.00028 0.00080 0.00013 65 2PZ -0.00017 -0.00027 0.00167 -0.00004 0.00005 66 3S -0.00107 0.00179 0.00161 0.00040 0.00096 67 3PX -0.00037 0.00153 -0.00001 0.00000 0.00044 68 3PY -0.00025 -0.00010 0.00000 0.00009 0.00001 69 3PZ -0.00028 -0.00054 0.00044 0.00003 0.00002 70 4XX -0.00005 0.00001 -0.00001 0.00002 -0.00003 71 4YY 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 72 4ZZ -0.00002 0.00000 -0.00005 0.00000 0.00000 73 4XY 0.00000 -0.00009 0.00003 -0.00001 -0.00001 74 4XZ -0.00007 0.00000 0.00002 0.00002 0.00001 75 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00001 -0.00001 0.00000 0.00002 79 2PY 0.00009 -0.00001 0.00001 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 81 3S 0.00024 -0.00015 -0.00017 -0.00002 -0.00008 82 3PX -0.00003 0.00013 0.00000 0.00000 0.00010 83 3PY 0.00040 -0.00019 -0.00024 -0.00002 -0.00016 84 3PZ -0.00001 -0.00010 0.00012 0.00000 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00001 0.00000 0.00000 93 8 H 1S -0.00001 0.00004 -0.00001 0.00006 0.00000 94 2S -0.00019 0.00057 -0.00006 0.00020 -0.00003 95 9 H 1S -0.00001 0.00002 0.00000 0.00004 0.00000 96 2S -0.00022 0.00025 -0.00005 0.00011 -0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00001 0.00000 0.00000 99 11 O 1S -0.00073 0.00000 -0.00002 0.00000 -0.00001 100 2S 0.00815 -0.00056 0.00017 0.00001 0.00009 101 2PX 0.00029 0.00000 0.00738 0.00003 0.00006 102 2PY 0.00257 -0.00134 0.00037 0.00002 0.00015 103 2PZ 0.00015 0.00004 0.00006 0.00004 0.00633 104 3S 0.01163 -0.00197 0.00007 0.00001 0.00004 105 3PX 0.00025 0.00004 0.00801 0.00003 0.00003 106 3PY 0.00160 -0.00407 0.00009 0.00001 0.00003 107 3PZ 0.00013 -0.00003 0.00003 0.00004 0.00667 108 4XX -0.00013 0.00002 0.00001 0.00000 0.00000 109 4YY -0.00002 -0.00025 0.00004 0.00000 0.00002 110 4ZZ -0.00010 0.00006 0.00000 0.00000 0.00001 111 4XY 0.00003 0.00000 0.00061 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YZ 0.00001 0.00001 0.00000 0.00001 0.00064 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 135 3PX 0.00001 -0.00001 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00001 0.00000 0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00001 0.00001 0.00001 0.00000 154 3PX -0.00004 -0.00009 0.00001 0.00005 0.00001 155 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 156 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00002 0.00001 0.00004 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05488 62 2S -0.01440 0.33152 63 2PX 0.00000 0.00000 0.38169 64 2PY 0.00000 0.00000 0.00000 0.44170 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.35288 66 3S -0.03683 0.26103 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10319 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06741 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11080 70 4XX -0.00131 -0.00375 0.00000 0.00000 0.00000 71 4YY -0.00144 -0.00045 0.00000 0.00000 0.00000 72 4ZZ -0.00112 -0.00711 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00076 0.00000 -0.00368 0.00000 77 2S -0.00076 0.01412 0.00000 0.04861 0.00000 78 2PX 0.00000 0.00000 0.01479 0.00000 0.00000 79 2PY -0.00368 0.04861 0.00000 0.10831 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02368 81 3S 0.00138 -0.00495 0.00000 0.03436 0.00000 82 3PX 0.00000 0.00000 0.01963 0.00000 0.00000 83 3PY -0.00031 0.00983 0.00000 0.01602 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03262 85 4XX 0.00000 -0.00062 0.00000 -0.00151 0.00000 86 4YY -0.00031 0.00344 0.00000 0.00225 0.00000 87 4ZZ 0.00000 -0.00053 0.00000 -0.00130 0.00000 88 4XY 0.00000 0.00000 0.00259 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00254 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00028 0.00003 0.00012 95 9 H 1S -0.00204 0.03246 0.04617 0.02883 0.02487 96 2S -0.00101 0.01109 0.02857 0.01534 0.01536 97 10 H 1S 0.00000 -0.00021 -0.00008 -0.00064 -0.00005 98 2S 0.00021 -0.00301 -0.00129 -0.00717 -0.00074 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 101 2PX 0.00000 -0.00004 -0.00002 -0.00012 -0.00004 102 2PY 0.00000 -0.00005 -0.00006 -0.00017 -0.00005 103 2PZ 0.00000 -0.00003 -0.00004 -0.00010 0.00000 104 3S 0.00000 -0.00007 0.00025 -0.00226 0.00010 105 3PX 0.00005 -0.00141 -0.00002 -0.00226 -0.00084 106 3PY 0.00004 -0.00089 -0.00052 -0.00288 -0.00064 107 3PZ 0.00004 -0.00100 -0.00084 -0.00197 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00000 -0.00001 -0.00001 0.00002 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00003 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 121 3PY 0.00000 0.00002 0.00001 0.00007 0.00000 122 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00001 -0.00008 0.00000 -0.00003 135 3PX 0.00000 -0.00006 -0.00040 0.00000 -0.00011 136 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00009 0.00000 -0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2S 0.00002 -0.00022 0.00099 -0.00003 0.00074 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00001 -0.00003 0.00000 0.00000 154 3PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 155 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 0.00001 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 189 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.46784 67 3PX 0.00000 0.10016 68 3PY 0.00000 0.00000 0.06110 69 3PZ 0.00000 0.00000 0.00000 0.11851 70 4XX -0.00144 0.00000 0.00000 0.00000 0.00077 71 4YY -0.00274 0.00000 0.00000 0.00000 -0.00008 72 4ZZ -0.00441 0.00000 0.00000 0.00000 0.00014 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00138 0.00000 -0.00031 0.00000 0.00000 77 2S -0.00495 0.00000 0.00983 0.00000 -0.00062 78 2PX 0.00000 0.01963 0.00000 0.00000 0.00000 79 2PY 0.03436 0.00000 0.01602 0.00000 -0.00151 80 2PZ 0.00000 0.00000 0.00000 0.03262 0.00000 81 3S -0.10065 0.00000 -0.02511 0.00000 -0.00130 82 3PX 0.00000 0.02966 0.00000 0.00000 0.00000 83 3PY -0.02511 0.00000 0.00037 0.00000 -0.00127 84 3PZ 0.00000 0.00000 0.00000 0.05159 0.00000 85 4XX -0.00130 0.00000 -0.00127 0.00000 0.00003 86 4YY 0.00387 0.00000 0.00100 0.00000 -0.00004 87 4ZZ -0.00093 0.00000 -0.00091 0.00000 0.00001 88 4XY 0.00000 0.00111 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00129 0.00000 91 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S -0.00029 0.00002 -0.00007 -0.00019 0.00000 93 8 H 1S 0.00008 0.00013 0.00002 0.00007 0.00000 94 2S 0.00230 0.00225 0.00018 0.00080 -0.00001 95 9 H 1S 0.04349 0.02302 0.00944 0.01267 0.00094 96 2S 0.00533 0.02216 0.00724 0.01167 0.00154 97 10 H 1S -0.00364 -0.00047 -0.00299 -0.00032 0.00000 98 2S -0.00559 -0.00227 -0.00570 -0.00117 0.00014 99 11 O 1S 0.00002 -0.00003 0.00000 -0.00002 0.00000 100 2S -0.00076 0.00021 0.00063 0.00008 0.00000 101 2PX -0.00283 0.00007 0.00098 -0.00041 0.00000 102 2PY -0.00354 -0.00221 0.00173 -0.00170 0.00000 103 2PZ -0.00261 -0.00075 0.00113 0.00001 0.00000 104 3S 0.00043 0.00269 -0.00204 0.00171 0.00000 105 3PX -0.01378 0.00084 0.00263 -0.00182 -0.00002 106 3PY -0.01266 -0.00525 0.00295 -0.00441 -0.00011 107 3PZ -0.01221 -0.00275 0.00292 -0.00006 0.00002 108 4XX 0.00012 -0.00001 -0.00009 0.00002 0.00000 109 4YY -0.00054 -0.00033 0.00039 -0.00022 0.00000 110 4ZZ 0.00002 0.00003 0.00000 -0.00001 0.00000 111 4XY -0.00013 -0.00001 0.00013 0.00003 0.00000 112 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 113 4YZ -0.00017 -0.00001 0.00015 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 0.00003 -0.00001 0.00000 116 2PX 0.00003 0.00000 0.00010 -0.00002 0.00000 117 2PY 0.00009 0.00002 0.00018 -0.00001 0.00000 118 2PZ 0.00003 -0.00001 0.00010 0.00000 0.00000 119 3S 0.00007 -0.00003 0.00035 -0.00001 0.00000 120 3PX 0.00043 -0.00007 0.00098 -0.00018 0.00000 121 3PY 0.00104 0.00021 0.00146 -0.00008 0.00000 122 3PZ 0.00037 -0.00014 0.00096 -0.00012 0.00000 123 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 124 4YY 0.00002 0.00000 0.00002 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 131 2PX 0.00000 -0.00019 0.00001 -0.00008 0.00000 132 2PY 0.00002 0.00003 -0.00001 0.00000 0.00000 133 2PZ 0.00001 0.00004 0.00000 0.00000 0.00000 134 3S 0.00010 -0.00061 -0.00001 -0.00031 0.00000 135 3PX -0.00009 -0.00192 0.00002 -0.00066 0.00000 136 3PY 0.00028 0.00024 -0.00010 -0.00003 0.00000 137 3PZ 0.00007 0.00061 0.00000 -0.00021 0.00000 138 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00001 -0.00014 0.00001 -0.00013 0.00000 145 2S 0.00010 0.00417 -0.00003 0.00270 0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00001 0.00003 0.00000 0.00000 0.00000 150 2PX 0.00004 0.00001 -0.00001 0.00000 0.00000 151 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00006 -0.00023 -0.00003 0.00000 0.00000 154 3PX 0.00023 -0.00025 -0.00006 0.00000 0.00000 155 3PY 0.00006 -0.00003 0.00003 0.00000 0.00000 156 3PZ -0.00001 0.00000 0.00000 0.00014 0.00000 157 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00023 0.00006 -0.00002 -0.00002 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00007 0.00000 -0.00002 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 188 3PX -0.00009 -0.00018 -0.00005 0.00000 0.00000 189 3PY -0.00006 -0.00016 -0.00002 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00002 -0.00003 -0.00002 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 205 3PX -0.00002 0.00002 0.00000 -0.00001 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00077 72 4ZZ -0.00003 0.00068 73 4XY 0.00000 0.00000 0.00134 74 4XZ 0.00000 0.00000 0.00000 0.00063 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 76 6 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 77 2S 0.00344 -0.00053 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00259 0.00000 0.00000 79 2PY 0.00225 -0.00130 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00254 81 3S 0.00387 -0.00093 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00111 0.00000 0.00000 83 3PY 0.00100 -0.00091 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00129 85 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00003 -0.00005 0.00000 0.00000 0.00000 87 4ZZ -0.00005 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00024 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00059 -0.00018 0.00240 0.00156 0.00134 96 2S -0.00093 0.00044 0.00051 0.00023 0.00028 97 10 H 1S 0.00002 0.00000 0.00006 0.00000 0.00003 98 2S -0.00013 0.00013 0.00026 0.00001 0.00014 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 102 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 103 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 104 3S 0.00006 -0.00001 0.00000 0.00000 -0.00001 105 3PX 0.00013 0.00003 -0.00001 0.00000 0.00010 106 3PY 0.00039 0.00001 0.00008 -0.00004 0.00013 107 3PZ 0.00016 -0.00003 0.00010 0.00000 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00001 0.00001 0.00002 0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05488 77 2S -0.01440 0.33152 78 2PX 0.00000 0.00000 0.38169 79 2PY 0.00000 0.00000 0.00000 0.44170 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35288 81 3S -0.03683 0.26103 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10319 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06740 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.11080 85 4XX -0.00131 -0.00375 0.00000 0.00000 0.00000 86 4YY -0.00144 -0.00045 0.00000 0.00000 0.00000 87 4ZZ -0.00112 -0.00711 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00012 0.00028 0.00003 0.00012 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 95 9 H 1S 0.00000 -0.00021 -0.00008 -0.00064 -0.00005 96 2S 0.00021 -0.00301 -0.00129 -0.00717 -0.00074 97 10 H 1S -0.00204 0.03246 0.04616 0.02884 0.02486 98 2S -0.00101 0.01109 0.02857 0.01534 0.01536 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00003 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 106 3PY 0.00000 0.00002 0.00001 0.00007 0.00000 107 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 116 2PX 0.00000 -0.00004 -0.00002 -0.00012 -0.00004 117 2PY 0.00000 -0.00005 -0.00006 -0.00017 -0.00005 118 2PZ 0.00000 -0.00003 -0.00004 -0.00010 0.00000 119 3S 0.00000 -0.00007 0.00025 -0.00226 0.00010 120 3PX 0.00005 -0.00141 -0.00002 -0.00226 -0.00084 121 3PY 0.00004 -0.00089 -0.00052 -0.00288 -0.00064 122 3PZ 0.00004 -0.00100 -0.00084 -0.00196 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 124 4YY 0.00000 -0.00001 -0.00001 0.00002 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00001 -0.00008 0.00000 -0.00003 135 3PX 0.00000 -0.00006 -0.00040 0.00000 -0.00011 136 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00009 0.00000 -0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2S 0.00002 -0.00022 0.00099 -0.00003 0.00074 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 155 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 -0.00001 -0.00003 0.00000 0.00000 188 3PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 189 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00001 0.00001 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.46783 82 3PX 0.00000 0.10016 83 3PY 0.00000 0.00000 0.06109 84 3PZ 0.00000 0.00000 0.00000 0.11851 85 4XX -0.00144 0.00000 0.00000 0.00000 0.00077 86 4YY -0.00274 0.00000 0.00000 0.00000 -0.00008 87 4ZZ -0.00441 0.00000 0.00000 0.00000 0.00014 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00008 0.00013 0.00002 0.00007 0.00000 92 2S 0.00230 0.00225 0.00018 0.00080 -0.00001 93 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 94 2S -0.00029 0.00002 -0.00007 -0.00019 0.00000 95 9 H 1S -0.00364 -0.00047 -0.00299 -0.00032 0.00000 96 2S -0.00559 -0.00227 -0.00570 -0.00117 0.00014 97 10 H 1S 0.04349 0.02301 0.00944 0.01267 0.00094 98 2S 0.00533 0.02216 0.00725 0.01167 0.00154 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00003 -0.00001 0.00000 101 2PX 0.00003 0.00000 0.00010 -0.00002 0.00000 102 2PY 0.00009 0.00002 0.00018 -0.00001 0.00000 103 2PZ 0.00003 -0.00001 0.00010 0.00000 0.00000 104 3S 0.00007 -0.00003 0.00035 -0.00001 0.00000 105 3PX 0.00043 -0.00007 0.00098 -0.00018 0.00000 106 3PY 0.00104 0.00021 0.00146 -0.00008 0.00000 107 3PZ 0.00037 -0.00014 0.00096 -0.00012 0.00000 108 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 4YY 0.00002 0.00000 0.00002 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 12 O 1S 0.00002 -0.00003 0.00000 -0.00002 0.00000 115 2S -0.00076 0.00021 0.00063 0.00008 0.00000 116 2PX -0.00284 0.00007 0.00098 -0.00041 0.00000 117 2PY -0.00354 -0.00221 0.00173 -0.00170 0.00000 118 2PZ -0.00261 -0.00075 0.00113 0.00001 0.00000 119 3S 0.00043 0.00269 -0.00204 0.00171 0.00000 120 3PX -0.01379 0.00084 0.00263 -0.00182 -0.00002 121 3PY -0.01265 -0.00525 0.00295 -0.00440 -0.00011 122 3PZ -0.01221 -0.00275 0.00292 -0.00006 0.00002 123 4XX 0.00012 -0.00001 -0.00009 0.00002 0.00000 124 4YY -0.00054 -0.00033 0.00039 -0.00022 0.00000 125 4ZZ 0.00002 0.00003 0.00000 -0.00001 0.00000 126 4XY -0.00013 -0.00001 0.00013 0.00003 0.00000 127 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 128 4YZ -0.00017 -0.00001 0.00015 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 131 2PX 0.00000 -0.00019 0.00001 -0.00008 0.00000 132 2PY 0.00002 0.00003 -0.00001 0.00000 0.00000 133 2PZ 0.00001 0.00004 0.00000 0.00000 0.00000 134 3S 0.00010 -0.00061 -0.00001 -0.00031 0.00000 135 3PX -0.00009 -0.00192 0.00002 -0.00066 0.00000 136 3PY 0.00028 0.00024 -0.00010 -0.00003 0.00000 137 3PZ 0.00007 0.00061 0.00000 -0.00021 0.00000 138 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00001 -0.00014 0.00001 -0.00013 0.00000 145 2S 0.00010 0.00417 -0.00003 0.00270 0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 154 3PX -0.00009 -0.00018 -0.00005 0.00000 0.00000 155 3PY -0.00006 -0.00016 -0.00002 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00002 -0.00003 -0.00002 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 171 3PX -0.00002 0.00002 0.00000 -0.00001 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00003 0.00000 0.00000 0.00000 184 2PX 0.00004 0.00001 -0.00001 0.00000 0.00000 185 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S -0.00006 -0.00023 -0.00003 0.00000 0.00000 188 3PX 0.00023 -0.00025 -0.00006 0.00000 0.00000 189 3PY 0.00006 -0.00003 0.00003 0.00000 0.00000 190 3PZ -0.00001 0.00000 0.00000 0.00014 0.00000 191 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00023 0.00006 -0.00002 -0.00002 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00007 0.00000 -0.00002 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00077 87 4ZZ -0.00003 0.00068 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00063 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00002 0.00000 0.00006 0.00000 0.00003 96 2S -0.00013 0.00013 0.00026 0.00001 0.00014 97 10 H 1S -0.00059 -0.00018 0.00240 0.00156 0.00134 98 2S -0.00093 0.00044 0.00051 0.00023 0.00028 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 117 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 118 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 119 3S 0.00006 -0.00001 0.00000 0.00000 -0.00001 120 3PX 0.00013 0.00003 -0.00001 0.00000 0.00010 121 3PY 0.00039 0.00001 0.00008 -0.00004 0.00013 122 3PZ 0.00016 -0.00003 0.00010 0.00000 -0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00001 0.00001 0.00002 0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21486 92 2S 0.10204 0.13494 93 8 H 1S -0.00001 -0.00088 0.21486 94 2S -0.00088 -0.00453 0.10204 0.13494 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21460 96 2S 0.00000 0.00002 0.00000 -0.00015 0.10248 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00015 0.00000 0.00002 -0.00088 99 11 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 100 2S 0.00000 0.00000 0.00000 0.00014 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00049 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00057 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00028 0.00000 104 3S 0.00000 -0.00001 -0.00017 0.00034 -0.00019 105 3PX 0.00000 -0.00002 -0.00001 0.00308 -0.00012 106 3PY 0.00000 -0.00002 -0.00023 -0.00276 -0.00022 107 3PZ 0.00000 0.00000 -0.00025 0.00159 -0.00015 108 4XX 0.00000 0.00000 0.00000 0.00004 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00010 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 111 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 115 2S 0.00000 0.00014 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00049 0.00000 0.00000 0.00000 117 2PY 0.00000 -0.00057 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 119 3S -0.00017 0.00034 0.00000 -0.00001 0.00000 120 3PX -0.00001 0.00308 0.00000 -0.00002 0.00000 121 3PY -0.00023 -0.00276 0.00000 -0.00002 0.00000 122 3PZ -0.00025 0.00159 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 124 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 126 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00003 0.00000 0.00003 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00003 0.00000 0.00003 0.00000 133 2PZ 0.00000 0.00006 0.00000 0.00006 0.00000 134 3S 0.00002 0.00041 0.00002 0.00041 0.00000 135 3PX -0.00001 -0.00010 -0.00001 -0.00010 0.00000 136 3PY 0.00003 0.00043 0.00003 0.00043 0.00000 137 3PZ 0.00003 0.00039 0.00003 0.00039 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 0.00016 0.00001 0.00016 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00003 0.00000 -0.00003 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 149 2S 0.00000 0.00002 -0.00001 -0.00037 0.00000 150 2PX 0.00000 0.00002 -0.00001 0.00007 0.00000 151 2PY 0.00000 0.00003 0.00000 -0.00001 0.00000 152 2PZ 0.00000 0.00006 -0.00005 -0.00127 0.00000 153 3S 0.00002 0.00030 -0.00070 -0.00328 0.00000 154 3PX 0.00005 0.00037 -0.00076 -0.00124 0.00000 155 3PY -0.00003 -0.00021 0.00002 0.00003 0.00000 156 3PZ 0.00003 0.00030 -0.00081 -0.00183 0.00000 157 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 164 2S 0.00000 -0.00006 -0.00001 0.00045 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 166 2S 0.00000 0.00001 0.00000 -0.00027 0.00000 167 2PX 0.00000 0.00004 -0.00002 -0.00060 0.00000 168 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 -0.00001 0.00012 0.00000 170 3S 0.00002 0.00000 -0.00004 -0.00017 0.00000 171 3PX -0.00002 0.00009 -0.00052 -0.00069 0.00000 172 3PY -0.00002 -0.00029 -0.00006 -0.00028 0.00000 173 3PZ -0.00004 -0.00002 -0.00040 -0.00012 0.00000 174 4XX 0.00000 0.00001 0.00000 -0.00002 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 177 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 181 2S 0.00000 -0.00003 0.00003 0.00091 0.00000 182 20 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00037 0.00000 0.00002 0.00000 184 2PX -0.00001 0.00007 0.00000 0.00002 0.00000 185 2PY 0.00000 -0.00001 0.00000 0.00003 0.00000 186 2PZ -0.00005 -0.00127 0.00000 0.00006 0.00000 187 3S -0.00070 -0.00328 0.00002 0.00030 0.00000 188 3PX -0.00076 -0.00124 0.00005 0.00037 0.00000 189 3PY 0.00002 0.00003 -0.00003 -0.00021 0.00000 190 3PZ -0.00081 -0.00183 0.00003 0.00030 0.00000 191 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 198 2S -0.00001 0.00045 0.00000 -0.00006 0.00000 199 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00027 0.00000 0.00001 0.00000 201 2PX -0.00002 -0.00060 0.00000 0.00004 0.00000 202 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 203 2PZ -0.00001 0.00012 0.00000 0.00000 0.00000 204 3S -0.00004 -0.00017 0.00002 0.00000 0.00000 205 3PX -0.00052 -0.00069 -0.00002 0.00009 0.00000 206 3PY -0.00006 -0.00028 -0.00002 -0.00029 0.00000 207 3PZ -0.00040 -0.00012 -0.00004 -0.00002 0.00000 208 4XX 0.00000 -0.00002 0.00000 0.00001 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 211 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000 215 2S 0.00003 0.00091 0.00000 -0.00003 0.00000 96 97 98 99 100 96 2S 0.13803 97 10 H 1S -0.00088 0.21460 98 2S -0.00490 0.10248 0.13803 99 11 O 1S -0.00001 0.00000 0.00000 2.07880 100 2S 0.00015 0.00000 0.00000 -0.04267 0.50275 101 2PX 0.00058 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00062 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00021 0.00000 0.00000 0.00000 0.00000 104 3S 0.00035 0.00000 -0.00001 -0.04121 0.45937 105 3PX 0.00337 0.00000 -0.00002 0.00000 0.00000 106 3PY -0.00281 0.00000 -0.00003 0.00000 0.00000 107 3PZ 0.00141 0.00000 -0.00001 0.00000 0.00000 108 4XX 0.00006 0.00000 0.00000 -0.00040 -0.00581 109 4YY -0.00011 0.00000 0.00000 -0.00035 -0.00610 110 4ZZ 0.00004 0.00000 0.00000 -0.00043 -0.00475 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 115 2S 0.00000 0.00000 0.00015 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 117 2PY 0.00000 0.00000 -0.00062 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00021 0.00000 0.00000 119 3S -0.00001 -0.00019 0.00035 0.00000 0.00000 120 3PX -0.00002 -0.00012 0.00337 0.00000 0.00000 121 3PY -0.00003 -0.00022 -0.00281 0.00000 0.00000 122 3PZ -0.00001 -0.00015 0.00141 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00006 0.00000 0.00000 124 4YY 0.00000 0.00000 -0.00011 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00000 0.00001 0.00000 0.00000 135 3PX 0.00002 0.00000 0.00002 0.00000 0.00000 136 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00002 0.00000 0.00002 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00001 0.00000 0.00000 0.00000 -0.00001 154 3PX -0.00002 0.00000 0.00000 0.00000 0.00004 155 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 156 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00001 0.00000 0.00000 0.00000 0.00009 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00001 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PX 0.73999 102 2PY 0.00000 0.60252 103 2PZ 0.00000 0.00000 0.64455 104 3S 0.00000 0.00000 0.00000 0.77263 105 3PX 0.25586 0.00000 0.00000 0.00000 0.35395 106 3PY 0.00000 0.16356 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.21808 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00800 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.01682 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00628 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00002 0.00006 135 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00004 136 3PY 0.00000 0.00000 0.00000 -0.00002 0.00008 137 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 150 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00015 151 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 152 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 153 3S -0.00010 0.00003 -0.00002 -0.00029 -0.00099 154 3PX -0.00011 0.00001 -0.00005 -0.00002 -0.00094 155 3PY -0.00015 0.00000 0.00000 -0.00027 -0.00112 156 3PZ 0.00000 -0.00001 0.00001 0.00008 -0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 164 2S 0.00056 -0.00003 0.00004 0.00069 0.00385 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00001 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00002 0.00003 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PY 0.17852 107 3PZ 0.00000 0.29555 108 4XX 0.00000 0.00000 0.00052 109 4YY 0.00000 0.00000 -0.00005 0.00322 110 4ZZ 0.00000 0.00000 0.00014 -0.00006 0.00042 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00004 0.00002 0.00000 0.00000 0.00000 135 3PX 0.00004 -0.00001 0.00000 0.00000 0.00000 136 3PY -0.00003 -0.00005 0.00000 0.00000 0.00000 137 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 150 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00027 -0.00016 0.00000 0.00001 0.00000 154 3PX 0.00000 -0.00048 0.00001 0.00000 0.00000 155 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 156 3PZ -0.00002 0.00021 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00020 0.00030 0.00001 -0.00002 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 189 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00185 112 4XZ 0.00000 0.00006 113 4YZ 0.00000 0.00000 0.00195 114 12 O 1S 0.00000 0.00000 0.00000 2.07880 115 2S 0.00000 0.00000 0.00000 -0.04267 0.50275 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 -0.04121 0.45937 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00040 -0.00581 124 4YY 0.00000 0.00000 0.00000 -0.00035 -0.00610 125 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00475 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00001 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00001 0.00001 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 189 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00009 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2PX 0.74000 117 2PY 0.00000 0.60252 118 2PZ 0.00000 0.00000 0.64454 119 3S 0.00000 0.00000 0.00000 0.77263 120 3PX 0.25586 0.00000 0.00000 0.00000 0.35395 121 3PY 0.00000 0.16356 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.21808 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00800 0.00000 124 4YY 0.00000 0.00000 0.00000 -0.01682 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00628 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00002 0.00006 135 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00004 136 3PY 0.00000 0.00000 0.00000 -0.00002 0.00008 137 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 184 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00015 185 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 186 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 187 3S -0.00010 0.00003 -0.00002 -0.00029 -0.00099 188 3PX -0.00011 0.00001 -0.00005 -0.00002 -0.00094 189 3PY -0.00015 0.00000 0.00000 -0.00027 -0.00112 190 3PZ 0.00000 -0.00001 0.00001 0.00008 -0.00001 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 198 2S 0.00056 -0.00003 0.00004 0.00069 0.00384 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00001 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00002 0.00003 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3PY 0.17852 122 3PZ 0.00000 0.29554 123 4XX 0.00000 0.00000 0.00052 124 4YY 0.00000 0.00000 -0.00005 0.00322 125 4ZZ 0.00000 0.00000 0.00014 -0.00006 0.00042 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00004 0.00002 0.00000 0.00000 0.00000 135 3PX 0.00004 -0.00001 0.00000 0.00000 0.00000 136 3PY -0.00003 -0.00005 0.00000 0.00000 0.00000 137 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 155 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 184 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00027 -0.00016 0.00000 0.00001 0.00000 188 3PX 0.00000 -0.00048 0.00001 0.00000 0.00000 189 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 190 3PZ -0.00002 0.00021 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00020 0.00030 0.00001 -0.00002 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4XY 0.00185 127 4XZ 0.00000 0.00006 128 4YZ 0.00000 0.00000 0.00195 129 13 C 1S 0.00000 0.00000 0.00000 2.05183 130 2S 0.00000 0.00000 0.00000 -0.01202 0.31004 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.03490 0.23515 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00147 0.00060 139 4YY 0.00000 0.00000 0.00000 -0.00111 -0.00570 140 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00131 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 -0.00185 0.02936 145 2S 0.00000 0.00000 0.00000 -0.00055 0.00917 146 15 H 1S 0.00000 0.00000 0.00000 -0.00160 0.02631 147 2S 0.00000 0.00000 0.00000 -0.00027 0.00590 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 149 2S 0.00000 0.00000 0.00000 -0.00020 0.00539 150 2PX 0.00000 0.00000 0.00000 -0.00011 0.00244 151 2PY 0.00000 0.00000 0.00000 -0.00077 0.01452 152 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00889 153 3S 0.00000 0.00000 0.00000 -0.00006 0.00588 154 3PX 0.00000 0.00000 0.00000 -0.00003 0.00106 155 3PY 0.00000 0.00000 0.00000 -0.00087 0.01086 156 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00390 157 4XX 0.00000 0.00000 0.00000 0.00000 -0.00033 158 4YY 0.00000 0.00000 0.00000 -0.00003 0.00075 159 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00020 160 4XY 0.00000 0.00000 0.00000 -0.00002 0.00030 161 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00012 162 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00138 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 164 2S 0.00000 0.00000 0.00000 0.00009 -0.00149 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 167 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 168 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 169 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 170 3S 0.00000 0.00000 0.00000 0.00013 -0.00244 171 3PX 0.00000 0.00000 0.00000 0.00006 -0.00021 172 3PY 0.00000 0.00000 0.00000 0.00001 -0.00010 173 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00321 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00012 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 183 2S 0.00000 0.00000 0.00000 -0.00020 0.00539 184 2PX 0.00000 0.00000 0.00000 -0.00011 0.00244 185 2PY 0.00000 0.00000 0.00000 -0.00077 0.01452 186 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00889 187 3S -0.00001 0.00000 0.00000 -0.00006 0.00588 188 3PX 0.00000 0.00000 0.00000 -0.00003 0.00106 189 3PY -0.00001 0.00000 0.00000 -0.00087 0.01086 190 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00390 191 4XX 0.00000 0.00000 0.00000 0.00000 -0.00033 192 4YY 0.00000 0.00000 0.00000 -0.00003 0.00075 193 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00020 194 4XY 0.00000 0.00000 0.00000 -0.00002 0.00030 195 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00012 196 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00138 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 198 2S 0.00001 0.00001 0.00000 0.00009 -0.00149 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 201 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 202 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 203 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 204 3S 0.00000 0.00000 0.00000 0.00013 -0.00244 205 3PX 0.00000 0.00000 0.00000 0.00006 -0.00021 206 3PY 0.00000 0.00000 0.00000 0.00001 -0.00010 207 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00321 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00012 131 132 133 134 135 131 2PX 0.41673 132 2PY 0.00000 0.37652 133 2PZ 0.00000 0.00000 0.39895 134 3S 0.00000 0.00000 0.00000 0.31537 135 3PX 0.11090 0.00000 0.00000 0.00000 0.09623 136 3PY 0.00000 0.09914 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.09779 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00184 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00501 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00068 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.08853 0.00000 0.01064 0.03944 0.05598 145 2S 0.05004 0.00000 0.00616 0.01396 0.04492 146 15 H 1S 0.03531 0.00000 0.05959 0.03438 0.02397 147 2S 0.02091 0.00000 0.03725 0.00677 0.02178 148 16 C 1S -0.00008 -0.00086 -0.00053 0.00024 -0.00002 149 2S 0.00134 0.01753 0.01024 0.00296 0.00076 150 2PX 0.00028 0.00567 0.00412 0.00143 0.00294 151 2PY 0.00328 0.02276 0.02073 0.01982 0.00167 152 2PZ 0.00315 0.02640 0.00377 0.00991 0.00193 153 3S 0.00168 0.01305 0.01279 -0.01243 -0.00008 154 3PX 0.00054 0.00336 0.00172 -0.00060 0.00318 155 3PY 0.00098 0.00227 0.00916 0.01068 0.00006 156 3PZ 0.00120 0.01506 -0.00138 0.00366 0.00121 157 4XX 0.00003 -0.00033 -0.00039 -0.00030 -0.00016 158 4YY 0.00026 -0.00092 0.00152 0.00030 0.00011 159 4ZZ 0.00014 0.00052 -0.00052 0.00053 0.00012 160 4XY 0.00023 0.00022 0.00036 0.00022 0.00023 161 4XZ 0.00027 0.00014 0.00002 0.00004 0.00023 162 4YZ 0.00035 0.00131 0.00029 0.00091 0.00009 163 17 H 1S 0.00000 -0.00037 -0.00003 -0.00282 -0.00007 164 2S -0.00004 -0.00661 -0.00044 -0.00949 -0.00016 165 18 C 1S 0.00000 0.00000 0.00000 0.00016 0.00010 166 2S -0.00023 -0.00004 -0.00032 -0.00284 -0.00137 167 2PX 0.00000 -0.00020 -0.00051 -0.00245 -0.00028 168 2PY -0.00002 0.00000 -0.00012 -0.00209 -0.00027 169 2PZ -0.00047 -0.00003 -0.00008 -0.00111 0.00011 170 3S -0.00250 0.00149 -0.00394 -0.00750 -0.00397 171 3PX 0.00016 0.00009 -0.00257 -0.00378 -0.00008 172 3PY 0.00039 -0.00117 0.00017 -0.00274 0.00026 173 3PZ -0.00314 0.00068 -0.00035 -0.00072 -0.00099 174 4XX 0.00000 0.00001 0.00004 0.00015 -0.00002 175 4YY -0.00001 0.00000 -0.00001 -0.00016 -0.00009 176 4ZZ 0.00005 0.00002 0.00004 0.00034 0.00029 177 4XY 0.00001 0.00000 0.00002 0.00004 0.00001 178 4XZ 0.00003 0.00003 0.00009 0.00013 0.00004 179 4YZ 0.00001 0.00000 0.00002 0.00005 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00012 0.00002 181 2S 0.00012 0.00014 0.00025 0.00181 0.00054 182 20 C 1S -0.00008 -0.00086 -0.00053 0.00024 -0.00002 183 2S 0.00134 0.01753 0.01024 0.00296 0.00076 184 2PX 0.00028 0.00568 0.00412 0.00143 0.00294 185 2PY 0.00328 0.02276 0.02073 0.01982 0.00168 186 2PZ 0.00315 0.02640 0.00377 0.00991 0.00193 187 3S 0.00168 0.01305 0.01279 -0.01243 -0.00008 188 3PX 0.00054 0.00336 0.00172 -0.00060 0.00318 189 3PY 0.00098 0.00227 0.00916 0.01068 0.00006 190 3PZ 0.00120 0.01506 -0.00138 0.00366 0.00122 191 4XX 0.00003 -0.00033 -0.00039 -0.00030 -0.00016 192 4YY 0.00026 -0.00092 0.00152 0.00030 0.00011 193 4ZZ 0.00014 0.00052 -0.00052 0.00053 0.00012 194 4XY 0.00023 0.00022 0.00036 0.00022 0.00023 195 4XZ 0.00027 0.00014 0.00002 0.00004 0.00023 196 4YZ 0.00035 0.00131 0.00029 0.00091 0.00009 197 21 H 1S 0.00000 -0.00037 -0.00003 -0.00282 -0.00007 198 2S -0.00004 -0.00661 -0.00044 -0.00949 -0.00017 199 22 C 1S 0.00000 0.00000 0.00000 0.00016 0.00010 200 2S -0.00023 -0.00004 -0.00032 -0.00284 -0.00137 201 2PX 0.00000 -0.00020 -0.00051 -0.00245 -0.00028 202 2PY -0.00002 0.00000 -0.00012 -0.00209 -0.00027 203 2PZ -0.00047 -0.00003 -0.00008 -0.00111 0.00011 204 3S -0.00250 0.00149 -0.00394 -0.00750 -0.00397 205 3PX 0.00016 0.00009 -0.00257 -0.00378 -0.00008 206 3PY 0.00039 -0.00117 0.00017 -0.00273 0.00026 207 3PZ -0.00314 0.00068 -0.00035 -0.00072 -0.00099 208 4XX 0.00000 0.00001 0.00004 0.00015 -0.00002 209 4YY -0.00001 0.00000 -0.00001 -0.00016 -0.00009 210 4ZZ 0.00005 0.00002 0.00004 0.00034 0.00029 211 4XY 0.00001 0.00000 0.00002 0.00004 0.00001 212 4XZ 0.00003 0.00003 0.00009 0.00013 0.00004 213 4YZ 0.00001 0.00000 0.00002 0.00005 0.00003 214 23 H 1S 0.00000 0.00000 0.00000 0.00012 0.00002 215 2S 0.00012 0.00014 0.00025 0.00181 0.00054 136 137 138 139 140 136 3PY 0.08615 137 3PZ 0.00000 0.09299 138 4XX 0.00000 0.00000 0.00136 139 4YY 0.00000 0.00000 -0.00022 0.00136 140 4ZZ 0.00000 0.00000 -0.00001 -0.00005 0.00077 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00592 0.00546 -0.00104 -0.00075 145 2S 0.00000 0.00289 0.00472 -0.00209 -0.00158 146 15 H 1S 0.00000 0.03885 0.00046 -0.00089 0.00218 147 2S 0.00000 0.03383 0.00040 -0.00194 0.00254 148 16 C 1S -0.00071 -0.00049 0.00000 -0.00005 0.00000 149 2S 0.01147 0.00732 -0.00028 0.00098 -0.00001 150 2PX 0.00407 0.00133 0.00003 0.00037 -0.00006 151 2PY 0.00400 0.01122 -0.00033 -0.00063 0.00041 152 2PZ 0.01756 -0.00216 -0.00029 0.00108 -0.00028 153 3S 0.00258 0.00530 -0.00141 0.00220 -0.00001 154 3PX 0.00289 0.00031 -0.00015 0.00022 0.00002 155 3PY -0.00194 0.00324 -0.00062 -0.00030 0.00039 156 3PZ 0.01319 -0.00440 -0.00026 0.00082 -0.00046 157 4XX -0.00044 0.00019 0.00002 -0.00004 -0.00001 158 4YY -0.00073 0.00054 -0.00005 0.00008 -0.00004 159 4ZZ 0.00074 -0.00086 0.00001 -0.00010 0.00002 160 4XY 0.00003 0.00010 0.00000 0.00000 -0.00001 161 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00000 162 4YZ 0.00012 -0.00006 -0.00001 -0.00003 -0.00001 163 17 H 1S -0.00375 -0.00069 0.00000 0.00005 0.00000 164 2S -0.01213 -0.00226 -0.00004 0.00041 -0.00009 165 18 C 1S 0.00002 0.00020 0.00000 0.00000 0.00000 166 2S -0.00059 -0.00301 0.00002 0.00000 0.00000 167 2PX -0.00158 -0.00587 0.00000 -0.00001 0.00008 168 2PY -0.00027 -0.00185 0.00000 0.00000 -0.00001 169 2PZ -0.00084 0.00235 0.00008 -0.00001 -0.00003 170 3S 0.00333 -0.00674 0.00033 -0.00014 -0.00002 171 3PX -0.00032 -0.00957 -0.00001 -0.00014 0.00041 172 3PY -0.00335 -0.00115 -0.00005 0.00003 -0.00003 173 3PZ 0.00065 0.00369 0.00056 -0.00015 -0.00025 174 4XX 0.00000 0.00021 0.00000 0.00000 0.00000 175 4YY -0.00002 -0.00019 0.00000 0.00000 0.00000 176 4ZZ 0.00011 0.00030 0.00000 0.00000 0.00000 177 4XY -0.00006 0.00001 0.00000 0.00000 0.00000 178 4XZ 0.00006 0.00015 0.00000 0.00000 0.00000 179 4YZ -0.00004 0.00008 0.00000 0.00000 0.00000 180 19 H 1S 0.00010 0.00016 0.00000 0.00000 0.00000 181 2S 0.00122 0.00183 -0.00001 0.00000 0.00000 182 20 C 1S -0.00071 -0.00049 0.00000 -0.00005 0.00000 183 2S 0.01147 0.00732 -0.00028 0.00098 -0.00001 184 2PX 0.00407 0.00133 0.00003 0.00037 -0.00006 185 2PY 0.00400 0.01122 -0.00033 -0.00063 0.00041 186 2PZ 0.01756 -0.00216 -0.00029 0.00108 -0.00028 187 3S 0.00258 0.00530 -0.00141 0.00220 -0.00001 188 3PX 0.00289 0.00031 -0.00015 0.00022 0.00002 189 3PY -0.00194 0.00324 -0.00062 -0.00030 0.00039 190 3PZ 0.01319 -0.00440 -0.00026 0.00082 -0.00046 191 4XX -0.00044 0.00019 0.00002 -0.00004 -0.00001 192 4YY -0.00073 0.00054 -0.00005 0.00008 -0.00004 193 4ZZ 0.00074 -0.00086 0.00001 -0.00010 0.00002 194 4XY 0.00003 0.00010 0.00000 0.00000 -0.00001 195 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00000 196 4YZ 0.00012 -0.00006 -0.00001 -0.00003 -0.00001 197 21 H 1S -0.00375 -0.00069 0.00000 0.00005 0.00000 198 2S -0.01213 -0.00226 -0.00004 0.00041 -0.00009 199 22 C 1S 0.00002 0.00020 0.00000 0.00000 0.00000 200 2S -0.00059 -0.00301 0.00002 0.00000 0.00000 201 2PX -0.00158 -0.00587 0.00000 -0.00001 0.00008 202 2PY -0.00027 -0.00185 0.00000 0.00000 -0.00001 203 2PZ -0.00084 0.00235 0.00008 -0.00001 -0.00003 204 3S 0.00333 -0.00674 0.00033 -0.00014 -0.00002 205 3PX -0.00032 -0.00957 -0.00001 -0.00014 0.00041 206 3PY -0.00335 -0.00115 -0.00005 0.00003 -0.00003 207 3PZ 0.00065 0.00369 0.00056 -0.00015 -0.00025 208 4XX 0.00000 0.00021 0.00000 0.00000 0.00000 209 4YY -0.00002 -0.00019 0.00000 0.00000 0.00000 210 4ZZ 0.00011 0.00030 0.00000 0.00000 0.00000 211 4XY -0.00006 0.00001 0.00000 0.00000 0.00000 212 4XZ 0.00006 0.00015 0.00000 0.00000 0.00000 213 4YZ -0.00004 0.00008 0.00000 0.00000 0.00000 214 23 H 1S 0.00010 0.00016 0.00000 0.00000 0.00000 215 2S 0.00122 0.00183 -0.00001 0.00000 0.00000 141 142 143 144 145 141 4XY 0.00076 142 4XZ 0.00000 0.00164 143 4YZ 0.00000 0.00000 0.00111 144 14 H 1S 0.00000 0.00172 0.00000 0.21329 145 2S 0.00000 0.00039 0.00000 0.10060 0.13978 146 15 H 1S 0.00000 0.00404 0.00000 -0.00043 -0.00636 147 2S 0.00000 0.00090 0.00000 -0.00632 -0.01599 148 16 C 1S -0.00002 -0.00001 -0.00008 0.00000 0.00013 149 2S 0.00028 0.00019 0.00144 -0.00009 -0.00182 150 2PX 0.00046 0.00016 0.00048 -0.00012 -0.00308 151 2PY 0.00031 0.00037 0.00153 -0.00010 -0.00138 152 2PZ 0.00054 -0.00002 0.00006 -0.00019 -0.00190 153 3S 0.00012 0.00004 0.00071 -0.00227 -0.01044 154 3PX 0.00059 0.00009 0.00020 -0.00092 -0.00477 155 3PY 0.00003 0.00005 0.00007 -0.00070 -0.00363 156 3PZ 0.00019 0.00000 0.00001 -0.00109 -0.00119 157 4XX 0.00000 0.00000 -0.00003 0.00003 0.00052 158 4YY -0.00002 0.00001 -0.00009 -0.00001 -0.00026 159 4ZZ -0.00002 -0.00002 0.00001 0.00000 -0.00007 160 4XY 0.00000 -0.00001 0.00001 0.00002 0.00001 161 4XZ -0.00001 -0.00001 0.00001 0.00003 0.00013 162 4YZ 0.00002 -0.00001 0.00004 0.00000 -0.00005 163 17 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00015 164 2S -0.00001 0.00000 -0.00013 -0.00012 -0.00084 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00001 0.00003 0.00001 0.00000 0.00018 167 2PX 0.00000 0.00002 0.00003 0.00000 0.00002 168 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 169 2PZ 0.00005 0.00012 0.00000 0.00000 0.00045 170 3S 0.00001 0.00008 0.00008 0.00013 0.00188 171 3PX -0.00004 -0.00001 0.00009 0.00002 -0.00029 172 3PY 0.00001 -0.00003 -0.00004 -0.00003 -0.00020 173 3PZ 0.00010 0.00022 -0.00002 0.00021 0.00284 174 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00000 -0.00011 182 20 C 1S -0.00002 -0.00001 -0.00008 0.00000 0.00013 183 2S 0.00028 0.00019 0.00144 -0.00009 -0.00182 184 2PX 0.00046 0.00016 0.00048 -0.00012 -0.00308 185 2PY 0.00031 0.00037 0.00153 -0.00010 -0.00138 186 2PZ 0.00054 -0.00002 0.00006 -0.00019 -0.00190 187 3S 0.00012 0.00004 0.00071 -0.00227 -0.01044 188 3PX 0.00059 0.00009 0.00020 -0.00092 -0.00477 189 3PY 0.00003 0.00005 0.00007 -0.00070 -0.00363 190 3PZ 0.00019 0.00000 0.00001 -0.00109 -0.00119 191 4XX 0.00000 0.00000 -0.00003 0.00003 0.00052 192 4YY -0.00002 0.00001 -0.00009 -0.00001 -0.00026 193 4ZZ -0.00002 -0.00002 0.00001 0.00000 -0.00007 194 4XY 0.00000 -0.00001 0.00001 0.00002 0.00001 195 4XZ -0.00001 -0.00001 0.00001 0.00003 0.00013 196 4YZ 0.00002 -0.00001 0.00004 0.00000 -0.00005 197 21 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00015 198 2S -0.00001 0.00000 -0.00013 -0.00012 -0.00084 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00001 0.00003 0.00001 0.00000 0.00018 201 2PX 0.00000 0.00002 0.00003 0.00000 0.00002 202 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 203 2PZ 0.00005 0.00012 0.00000 0.00000 0.00045 204 3S 0.00001 0.00008 0.00008 0.00013 0.00188 205 3PX -0.00004 -0.00001 0.00009 0.00002 -0.00029 206 3PY 0.00001 -0.00003 -0.00004 -0.00003 -0.00020 207 3PZ 0.00010 0.00022 -0.00002 0.00021 0.00284 208 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00001 0.00000 0.00000 0.00000 -0.00011 146 147 148 149 150 146 15 H 1S 0.20917 147 2S 0.10233 0.13898 148 16 C 1S 0.00000 0.00020 2.05588 149 2S -0.00019 -0.00344 -0.01390 0.33137 150 2PX 0.00004 0.00020 0.00000 0.00000 0.36492 151 2PY -0.00016 -0.00222 0.00000 0.00000 0.00000 152 2PZ -0.00005 -0.00269 0.00000 0.00000 0.00000 153 3S -0.00237 -0.00857 -0.03805 0.25401 0.00000 154 3PX 0.00022 0.00026 0.00000 0.00000 0.10895 155 3PY -0.00101 -0.00372 0.00000 0.00000 0.00000 156 3PZ -0.00139 -0.00529 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00004 -0.00095 -0.00812 0.00000 158 4YY -0.00001 -0.00028 -0.00152 0.00216 0.00000 159 4ZZ 0.00009 0.00068 -0.00101 -0.00708 0.00000 160 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 161 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 162 4YZ 0.00004 0.00001 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 -0.00003 -0.00213 0.03298 0.00306 164 2S -0.00004 -0.00036 -0.00137 0.01288 0.00078 165 18 C 1S 0.00000 0.00000 0.00000 -0.00045 -0.00153 166 2S 0.00000 -0.00004 -0.00049 0.01003 0.02457 167 2PX 0.00000 0.00010 -0.00161 0.02420 0.01110 168 2PY 0.00000 0.00003 -0.00029 0.00507 0.01117 169 2PZ -0.00002 -0.00055 -0.00069 0.01082 0.04406 170 3S 0.00003 0.00084 0.00086 0.00257 0.01024 171 3PX 0.00027 0.00045 -0.00057 0.01205 -0.00047 172 3PY 0.00002 0.00005 -0.00027 0.00199 0.00775 173 3PZ -0.00120 -0.00180 0.00043 0.00073 0.01847 174 4XX 0.00000 0.00000 -0.00006 0.00108 -0.00085 175 4YY 0.00000 0.00000 0.00001 -0.00059 -0.00079 176 4ZZ 0.00000 -0.00003 -0.00001 0.00013 0.00052 177 4XY 0.00000 0.00000 -0.00005 0.00055 0.00037 178 4XZ 0.00000 -0.00002 -0.00012 0.00128 0.00088 179 4YZ 0.00000 -0.00001 -0.00003 0.00031 0.00067 180 19 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00035 181 2S -0.00001 -0.00016 0.00020 -0.00277 -0.00599 182 20 C 1S 0.00000 0.00020 0.00000 0.00000 0.00000 183 2S -0.00019 -0.00344 0.00000 -0.00018 0.00000 184 2PX 0.00004 0.00020 0.00000 0.00000 -0.00025 185 2PY -0.00016 -0.00222 0.00000 -0.00055 0.00000 186 2PZ -0.00005 -0.00269 0.00000 0.00000 0.00000 187 3S -0.00237 -0.00857 0.00018 -0.00251 0.00000 188 3PX 0.00022 0.00026 0.00000 0.00000 -0.00421 189 3PY -0.00101 -0.00372 0.00029 -0.00282 0.00000 190 3PZ -0.00139 -0.00529 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 192 4YY -0.00001 -0.00028 0.00000 0.00010 0.00000 193 4ZZ 0.00009 0.00068 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 195 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 196 4YZ 0.00004 0.00001 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 198 2S -0.00004 -0.00036 0.00000 0.00017 0.00002 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00004 0.00000 -0.00023 -0.00020 201 2PX 0.00000 0.00010 0.00000 -0.00014 0.00001 202 2PY 0.00000 0.00003 0.00000 -0.00045 -0.00045 203 2PZ -0.00002 -0.00055 0.00000 -0.00010 -0.00007 204 3S 0.00003 0.00084 0.00005 -0.00233 0.00232 205 3PX 0.00027 0.00045 -0.00004 -0.00014 0.00015 206 3PY 0.00002 0.00005 0.00007 -0.00249 0.00083 207 3PZ -0.00120 -0.00180 -0.00001 -0.00013 0.00081 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00004 0.00005 210 4ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00001 211 4XY 0.00000 0.00000 0.00000 0.00004 0.00001 212 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 213 4YZ 0.00000 -0.00001 0.00000 0.00002 0.00009 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00001 -0.00016 -0.00001 0.00018 0.00028 151 152 153 154 155 151 2PY 0.42724 152 2PZ 0.00000 0.35264 153 3S 0.00000 0.00000 0.34823 154 3PX 0.00000 0.00000 0.00000 0.12347 155 3PY 0.07727 0.00000 0.00000 0.00000 0.05500 156 3PZ 0.00000 0.09448 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00815 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00396 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00504 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.09119 0.00516 0.05175 0.00082 0.03928 164 2S 0.05326 0.00338 0.03045 -0.00109 0.03042 165 18 C 1S -0.00024 -0.00083 -0.00050 -0.00113 -0.00037 166 2S 0.00323 0.01297 0.01227 0.01518 0.00423 167 2PX 0.00781 0.04061 0.03048 -0.00002 0.00509 168 2PY -0.00073 0.00541 0.00116 0.00500 0.00401 169 2PZ 0.00278 -0.00033 0.00464 0.02362 -0.00033 170 3S 0.00561 0.00960 -0.01656 -0.00450 0.00367 171 3PX 0.00358 0.01835 0.02074 0.00735 0.00310 172 3PY 0.00381 0.00299 -0.00059 0.00626 0.00588 173 3PZ 0.00062 0.00380 -0.01149 0.01675 -0.00172 174 4XX 0.00062 0.00157 0.00173 -0.00119 0.00018 175 4YY 0.00004 -0.00050 -0.00122 -0.00066 -0.00025 176 4ZZ 0.00018 -0.00045 -0.00018 0.00120 -0.00003 177 4XY 0.00030 0.00061 0.00033 0.00001 0.00020 178 4XZ 0.00075 -0.00004 0.00037 0.00002 0.00008 179 4YZ 0.00020 0.00003 0.00025 0.00020 -0.00003 180 19 H 1S 0.00000 -0.00022 -0.00359 -0.00280 0.00013 181 2S -0.00015 -0.00349 -0.01410 -0.01157 0.00026 182 20 C 1S 0.00000 0.00000 0.00018 0.00000 0.00029 183 2S -0.00055 0.00000 -0.00251 0.00000 -0.00282 184 2PX 0.00000 0.00000 0.00000 -0.00421 0.00000 185 2PY -0.00120 0.00000 -0.00475 0.00000 -0.00194 186 2PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 187 3S -0.00475 0.00000 -0.00609 0.00000 -0.00411 188 3PX 0.00000 0.00000 0.00000 -0.01653 0.00000 189 3PY -0.00194 0.00000 -0.00411 0.00000 0.00166 190 3PZ 0.00000 -0.00261 0.00000 0.00000 0.00000 191 4XX -0.00001 0.00000 -0.00022 0.00000 -0.00042 192 4YY 0.00040 0.00000 0.00080 0.00000 0.00116 193 4ZZ -0.00002 0.00000 -0.00005 0.00000 -0.00010 194 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00012 0.00001 0.00015 198 2S 0.00049 0.00000 0.00188 0.00017 0.00224 199 22 C 1S 0.00000 0.00000 0.00010 0.00006 0.00008 200 2S -0.00046 -0.00005 -0.00270 -0.00163 -0.00201 201 2PX -0.00027 0.00004 -0.00178 0.00000 0.00076 202 2PY -0.00043 -0.00027 0.00009 -0.00165 0.00288 203 2PZ -0.00015 0.00001 -0.00285 -0.00152 -0.00306 204 3S -0.00784 0.00025 -0.00575 0.00656 -0.01062 205 3PX -0.00131 0.00024 -0.00012 -0.00236 0.00252 206 3PY -0.00408 -0.00075 0.00124 0.00290 0.00037 207 3PZ -0.00037 -0.00042 -0.00479 -0.00073 -0.00477 208 4XX 0.00000 -0.00001 -0.00005 0.00017 0.00001 209 4YY 0.00008 0.00003 0.00038 0.00006 0.00038 210 4ZZ 0.00001 0.00000 0.00004 -0.00014 -0.00011 211 4XY 0.00009 0.00008 0.00026 0.00000 0.00016 212 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 213 4YZ 0.00004 0.00000 0.00005 0.00024 0.00003 214 23 H 1S 0.00000 0.00000 0.00014 0.00016 0.00003 215 2S 0.00020 0.00010 0.00191 0.00198 0.00067 156 157 158 159 160 156 3PZ 0.08841 157 4XX 0.00000 0.00154 158 4YY 0.00000 -0.00027 0.00174 159 4ZZ 0.00000 0.00007 -0.00014 0.00111 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00062 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00303 -0.00111 0.00585 -0.00102 0.00034 164 2S 0.00352 -0.00199 0.00496 -0.00177 0.00007 165 18 C 1S -0.00046 -0.00007 0.00001 0.00000 -0.00005 166 2S 0.00539 0.00120 -0.00062 -0.00008 0.00053 167 2PX 0.01900 -0.00106 -0.00057 0.00027 0.00043 168 2PY 0.00229 0.00056 0.00003 0.00002 0.00039 169 2PZ 0.00302 0.00226 -0.00052 -0.00054 0.00076 170 3S 0.00515 0.00227 -0.00248 0.00087 0.00011 171 3PX 0.01574 -0.00134 -0.00055 0.00130 0.00000 172 3PY 0.00141 0.00047 -0.00021 -0.00016 0.00011 173 3PZ 0.01117 0.00229 -0.00075 -0.00091 0.00009 174 4XX 0.00145 -0.00004 -0.00003 0.00004 -0.00004 175 4YY -0.00054 -0.00002 0.00003 0.00000 0.00000 176 4ZZ -0.00077 -0.00001 0.00001 -0.00001 -0.00003 177 4XY 0.00011 0.00001 0.00000 -0.00005 -0.00002 178 4XZ 0.00004 0.00001 -0.00004 -0.00001 -0.00001 179 4YZ 0.00001 -0.00006 0.00000 -0.00001 -0.00002 180 19 H 1S -0.00131 0.00002 0.00000 0.00002 0.00001 181 2S -0.00395 0.00002 -0.00004 0.00027 0.00003 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00010 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 -0.00001 0.00040 -0.00002 0.00000 186 2PZ -0.00261 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 -0.00022 0.00080 -0.00005 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 189 3PY 0.00000 -0.00042 0.00116 -0.00010 0.00000 190 3PZ -0.00772 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 198 2S 0.00001 0.00000 -0.00003 0.00001 0.00000 199 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 200 2S -0.00027 0.00000 0.00004 0.00000 0.00003 201 2PX -0.00024 -0.00002 0.00005 0.00001 0.00000 202 2PY -0.00152 -0.00001 0.00013 -0.00001 0.00014 203 2PZ -0.00016 0.00004 -0.00001 0.00000 0.00002 204 3S -0.00054 0.00015 0.00030 -0.00016 0.00016 205 3PX -0.00089 -0.00016 0.00013 0.00010 0.00000 206 3PY -0.00195 -0.00009 0.00058 -0.00020 0.00017 207 3PZ -0.00149 0.00040 -0.00021 -0.00011 0.00004 208 4XX -0.00007 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00003 0.00000 -0.00001 0.00000 0.00001 210 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 212 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 215 2S 0.00051 0.00000 -0.00001 -0.00001 -0.00001 161 162 163 164 165 161 4XZ 0.00068 162 4YZ 0.00000 0.00095 163 17 H 1S -0.00001 0.00097 0.21329 164 2S -0.00001 0.00020 0.10023 0.13687 165 18 C 1S -0.00013 -0.00002 0.00000 0.00013 2.05350 166 2S 0.00143 0.00030 -0.00014 -0.00188 -0.01403 167 2PX 0.00111 0.00074 -0.00020 -0.00198 0.00000 168 2PY 0.00043 0.00022 -0.00026 -0.00394 0.00000 169 2PZ -0.00001 0.00004 -0.00010 -0.00125 0.00000 170 3S 0.00045 0.00002 -0.00389 -0.01348 -0.03069 171 3PX 0.00003 0.00008 -0.00182 -0.00444 0.00000 172 3PY 0.00008 0.00001 -0.00026 -0.00136 0.00000 173 3PZ 0.00008 0.00002 -0.00108 -0.00280 0.00000 174 4XX 0.00000 -0.00002 -0.00001 -0.00031 -0.00122 175 4YY -0.00003 0.00000 0.00004 0.00058 -0.00138 176 4ZZ -0.00001 -0.00001 0.00000 -0.00004 -0.00116 177 4XY -0.00002 -0.00002 0.00003 0.00005 0.00000 178 4XZ 0.00005 -0.00002 -0.00001 -0.00008 0.00000 179 4YZ 0.00001 -0.00001 0.00003 0.00012 0.00000 180 19 H 1S 0.00002 0.00000 0.00000 -0.00041 -0.00209 181 2S 0.00001 0.00003 -0.00043 -0.00263 -0.00126 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00017 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00049 0.00000 186 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00012 0.00188 0.00010 188 3PX 0.00000 0.00000 0.00001 0.00017 0.00006 189 3PY 0.00000 0.00000 0.00015 0.00224 0.00008 190 3PZ 0.00000 -0.00003 0.00001 0.00001 0.00001 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 -0.00012 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00003 0.00000 0.00016 -0.00051 201 2PX 0.00001 0.00003 0.00000 0.00012 0.00000 202 2PY 0.00000 0.00009 0.00000 0.00049 -0.00268 203 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 204 3S -0.00001 0.00015 0.00017 0.00219 -0.00011 205 3PX 0.00001 0.00007 0.00003 0.00082 0.00000 206 3PY -0.00001 0.00013 0.00032 0.00324 -0.00143 207 3PZ 0.00002 0.00001 -0.00004 -0.00068 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00028 210 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 211 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00001 0.00000 -0.00010 0.00017 166 167 168 169 170 166 2S 0.33137 167 2PX 0.00000 0.37395 168 2PY 0.00000 0.00000 0.41906 169 2PZ 0.00000 0.00000 0.00000 0.37854 170 3S 0.20794 0.00000 0.00000 0.00000 0.26431 171 3PX 0.00000 0.08652 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.07751 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.10541 0.00000 174 4XX -0.00487 0.00000 0.00000 0.00000 -0.00234 175 4YY -0.00167 0.00000 0.00000 0.00000 -0.00098 176 4ZZ -0.00586 0.00000 0.00000 0.00000 -0.00365 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.03229 0.03351 0.03329 0.03207 0.04924 181 2S 0.01156 0.02101 0.02026 0.02053 0.04173 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 183 2S -0.00023 -0.00014 -0.00045 -0.00010 -0.00233 184 2PX -0.00020 0.00001 -0.00045 -0.00007 0.00232 185 2PY -0.00046 -0.00027 -0.00043 -0.00015 -0.00784 186 2PZ -0.00005 0.00004 -0.00027 0.00001 0.00025 187 3S -0.00270 -0.00178 0.00009 -0.00285 -0.00575 188 3PX -0.00163 0.00000 -0.00165 -0.00152 0.00656 189 3PY -0.00202 0.00076 0.00288 -0.00306 -0.01062 190 3PZ -0.00027 -0.00024 -0.00152 -0.00016 -0.00054 191 4XX 0.00000 -0.00002 -0.00001 0.00004 0.00015 192 4YY 0.00004 0.00005 0.00013 -0.00001 0.00030 193 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00016 194 4XY 0.00003 0.00000 0.00014 0.00002 0.00016 195 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00001 196 4YZ 0.00003 0.00003 0.00009 0.00000 0.00015 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 198 2S 0.00016 0.00012 0.00049 -0.00006 0.00219 199 22 C 1S -0.00051 0.00000 -0.00268 0.00000 -0.00011 200 2S 0.01028 0.00000 0.04097 0.00000 0.01191 201 2PX 0.00000 0.01045 0.00000 0.00000 0.00000 202 2PY 0.04097 0.00000 0.09966 0.00000 0.02891 203 2PZ 0.00000 0.00000 0.00000 0.01327 0.00000 204 3S 0.01191 0.00000 0.02891 0.00000 -0.00801 205 3PX 0.00000 0.01694 0.00000 0.00000 0.00000 206 3PY 0.02198 0.00000 0.01817 0.00000 0.00597 207 3PZ 0.00000 0.00000 0.00000 0.02476 0.00000 208 4XX -0.00050 0.00000 -0.00124 0.00000 -0.00166 209 4YY 0.00379 0.00000 0.00251 0.00000 0.00355 210 4ZZ -0.00048 0.00000 -0.00107 0.00000 -0.00106 211 4XY 0.00000 0.00207 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00216 0.00000 214 23 H 1S -0.00014 -0.00006 -0.00049 -0.00004 -0.00377 215 2S -0.00239 -0.00094 -0.00739 -0.00098 -0.01524 171 172 173 174 175 171 3PX 0.08671 172 3PY 0.00000 0.05455 173 3PZ 0.00000 0.00000 0.11047 174 4XX 0.00000 0.00000 0.00000 0.00095 175 4YY 0.00000 0.00000 0.00000 -0.00012 0.00112 176 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00004 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.01230 0.01321 0.01384 -0.00001 -0.00034 181 2S 0.00871 0.00979 0.01226 0.00063 -0.00034 182 20 C 1S -0.00004 0.00007 -0.00001 0.00000 0.00000 183 2S -0.00014 -0.00249 -0.00013 0.00000 0.00004 184 2PX 0.00015 0.00083 0.00081 0.00001 0.00005 185 2PY -0.00131 -0.00408 -0.00037 0.00000 0.00008 186 2PZ 0.00024 -0.00075 -0.00042 -0.00001 0.00003 187 3S -0.00012 0.00124 -0.00479 -0.00005 0.00038 188 3PX -0.00236 0.00290 -0.00073 0.00017 0.00006 189 3PY 0.00252 0.00037 -0.00477 0.00001 0.00038 190 3PZ -0.00089 -0.00195 -0.00149 -0.00007 0.00003 191 4XX -0.00016 -0.00009 0.00040 0.00000 0.00000 192 4YY 0.00013 0.00058 -0.00021 0.00000 -0.00001 193 4ZZ 0.00010 -0.00020 -0.00011 0.00000 0.00000 194 4XY 0.00000 0.00017 0.00004 0.00000 0.00001 195 4XZ 0.00001 -0.00001 0.00002 0.00000 0.00000 196 4YZ 0.00007 0.00013 0.00001 0.00000 0.00000 197 21 H 1S 0.00003 0.00032 -0.00004 0.00000 0.00000 198 2S 0.00082 0.00324 -0.00068 0.00000 -0.00002 199 22 C 1S 0.00000 -0.00143 0.00000 0.00000 -0.00028 200 2S 0.00000 0.02198 0.00000 -0.00050 0.00379 201 2PX 0.01694 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.01817 0.00000 -0.00124 0.00251 203 2PZ 0.00000 0.00000 0.02476 0.00000 0.00000 204 3S 0.00000 0.00597 0.00000 -0.00166 0.00355 205 3PX 0.01839 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00220 0.00000 -0.00153 0.00086 207 3PZ 0.00000 0.00000 0.04206 0.00000 0.00000 208 4XX 0.00000 -0.00153 0.00000 0.00002 -0.00003 209 4YY 0.00000 0.00086 0.00000 -0.00003 -0.00008 210 4ZZ 0.00000 -0.00089 0.00000 0.00001 -0.00004 211 4XY 0.00077 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00100 0.00000 0.00000 214 23 H 1S 0.00007 -0.00364 0.00007 0.00000 0.00001 215 2S 0.00047 -0.01304 -0.00051 0.00016 -0.00032 176 177 178 179 180 176 4ZZ 0.00080 177 4XY 0.00000 0.00112 178 4XZ 0.00000 0.00000 0.00077 179 4YZ 0.00000 0.00000 0.00000 0.00107 180 19 H 1S 0.00021 0.00198 0.00152 0.00192 0.21483 181 2S 0.00095 0.00042 0.00024 0.00042 0.10767 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00004 0.00000 0.00002 0.00000 184 2PX -0.00001 0.00001 0.00000 0.00009 0.00000 185 2PY 0.00001 0.00009 0.00001 0.00004 0.00000 186 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 187 3S 0.00004 0.00026 0.00000 0.00005 0.00014 188 3PX -0.00014 0.00000 0.00000 0.00024 0.00016 189 3PY -0.00011 0.00016 -0.00002 0.00003 0.00003 190 3PZ 0.00006 0.00017 -0.00001 0.00003 0.00006 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S -0.00048 0.00000 0.00000 0.00000 -0.00014 201 2PX 0.00000 0.00207 0.00000 0.00000 -0.00006 202 2PY -0.00107 0.00000 0.00000 0.00000 -0.00049 203 2PZ 0.00000 0.00000 0.00000 0.00216 -0.00004 204 3S -0.00106 0.00000 0.00000 0.00000 -0.00377 205 3PX 0.00000 0.00077 0.00000 0.00000 0.00007 206 3PY -0.00089 0.00000 0.00000 0.00000 -0.00364 207 3PZ 0.00000 0.00000 0.00000 0.00100 0.00007 208 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 209 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 210 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 -0.00012 0.00000 0.00000 0.00003 212 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00002 214 23 H 1S 0.00000 0.00003 0.00000 0.00002 0.00000 215 2S 0.00018 0.00014 0.00001 0.00013 -0.00039 181 182 183 184 185 181 2S 0.14590 182 20 C 1S -0.00001 2.05588 183 2S 0.00018 -0.01390 0.33137 184 2PX 0.00028 0.00000 0.00000 0.36493 185 2PY 0.00020 0.00000 0.00000 0.00000 0.42724 186 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 187 3S 0.00191 -0.03805 0.25401 0.00000 0.00000 188 3PX 0.00198 0.00000 0.00000 0.10895 0.00000 189 3PY 0.00067 0.00000 0.00000 0.00000 0.07727 190 3PZ 0.00051 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 -0.00095 -0.00812 0.00000 0.00000 192 4YY -0.00001 -0.00152 0.00216 0.00000 0.00000 193 4ZZ -0.00001 -0.00101 -0.00708 0.00000 0.00000 194 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00213 0.03297 0.00305 0.09119 198 2S -0.00010 -0.00137 0.01288 0.00078 0.05326 199 22 C 1S 0.00017 0.00000 -0.00045 -0.00153 -0.00024 200 2S -0.00239 -0.00049 0.01003 0.02457 0.00324 201 2PX -0.00094 -0.00161 0.02420 0.01110 0.00781 202 2PY -0.00739 -0.00029 0.00507 0.01117 -0.00073 203 2PZ -0.00098 -0.00069 0.01082 0.04406 0.00278 204 3S -0.01524 0.00086 0.00257 0.01024 0.00561 205 3PX 0.00047 -0.00057 0.01205 -0.00047 0.00358 206 3PY -0.01304 -0.00027 0.00199 0.00775 0.00381 207 3PZ -0.00051 0.00043 0.00073 0.01847 0.00063 208 4XX 0.00016 -0.00006 0.00108 -0.00086 0.00062 209 4YY -0.00032 0.00001 -0.00059 -0.00079 0.00004 210 4ZZ 0.00018 -0.00001 0.00013 0.00052 0.00018 211 4XY 0.00014 -0.00005 0.00055 0.00037 0.00030 212 4XZ 0.00001 -0.00012 0.00128 0.00088 0.00075 213 4YZ 0.00013 -0.00003 0.00031 0.00067 0.00020 214 23 H 1S -0.00039 0.00000 -0.00014 -0.00035 0.00000 215 2S -0.00245 0.00020 -0.00277 -0.00599 -0.00015 186 187 188 189 190 186 2PZ 0.35264 187 3S 0.00000 0.34824 188 3PX 0.00000 0.00000 0.12347 189 3PY 0.00000 0.00000 0.00000 0.05500 190 3PZ 0.09448 0.00000 0.00000 0.00000 0.08840 191 4XX 0.00000 -0.00815 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00396 0.00000 0.00000 0.00000 193 4ZZ 0.00000 -0.00504 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00516 0.05175 0.00081 0.03928 0.00303 198 2S 0.00338 0.03045 -0.00109 0.03042 0.00352 199 22 C 1S -0.00083 -0.00050 -0.00113 -0.00037 -0.00046 200 2S 0.01297 0.01227 0.01518 0.00423 0.00539 201 2PX 0.04060 0.03048 -0.00002 0.00509 0.01899 202 2PY 0.00541 0.00116 0.00500 0.00400 0.00229 203 2PZ -0.00033 0.00463 0.02362 -0.00033 0.00302 204 3S 0.00960 -0.01656 -0.00450 0.00367 0.00515 205 3PX 0.01835 0.02074 0.00735 0.00310 0.01573 206 3PY 0.00299 -0.00059 0.00626 0.00588 0.00141 207 3PZ 0.00380 -0.01149 0.01675 -0.00171 0.01117 208 4XX 0.00157 0.00173 -0.00119 0.00018 0.00145 209 4YY -0.00050 -0.00122 -0.00066 -0.00025 -0.00054 210 4ZZ -0.00045 -0.00018 0.00120 -0.00003 -0.00077 211 4XY 0.00061 0.00033 0.00001 0.00020 0.00011 212 4XZ -0.00004 0.00037 0.00002 0.00008 0.00004 213 4YZ 0.00003 0.00025 0.00020 -0.00003 0.00001 214 23 H 1S -0.00022 -0.00359 -0.00280 0.00013 -0.00131 215 2S -0.00349 -0.01410 -0.01157 0.00026 -0.00395 191 192 193 194 195 191 4XX 0.00154 192 4YY -0.00027 0.00174 193 4ZZ 0.00007 -0.00014 0.00111 194 4XY 0.00000 0.00000 0.00000 0.00062 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S -0.00111 0.00585 -0.00102 0.00034 -0.00001 198 2S -0.00199 0.00496 -0.00177 0.00007 -0.00001 199 22 C 1S -0.00007 0.00001 0.00000 -0.00005 -0.00013 200 2S 0.00120 -0.00062 -0.00008 0.00053 0.00143 201 2PX -0.00106 -0.00057 0.00027 0.00043 0.00111 202 2PY 0.00056 0.00003 0.00002 0.00039 0.00043 203 2PZ 0.00226 -0.00052 -0.00054 0.00076 -0.00001 204 3S 0.00227 -0.00248 0.00087 0.00011 0.00045 205 3PX -0.00134 -0.00055 0.00130 0.00000 0.00003 206 3PY 0.00047 -0.00021 -0.00016 0.00011 0.00008 207 3PZ 0.00229 -0.00075 -0.00091 0.00009 0.00008 208 4XX -0.00004 -0.00003 0.00004 -0.00004 0.00000 209 4YY -0.00002 0.00003 0.00000 0.00000 -0.00003 210 4ZZ -0.00001 0.00001 -0.00001 -0.00003 -0.00001 211 4XY 0.00001 0.00000 -0.00005 -0.00002 -0.00002 212 4XZ 0.00001 -0.00004 -0.00001 -0.00001 0.00005 213 4YZ -0.00006 0.00000 -0.00001 -0.00002 0.00001 214 23 H 1S 0.00002 0.00000 0.00002 0.00001 0.00002 215 2S 0.00002 -0.00004 0.00027 0.00003 0.00001 196 197 198 199 200 196 4YZ 0.00095 197 21 H 1S 0.00098 0.21329 198 2S 0.00020 0.10023 0.13687 199 22 C 1S -0.00002 0.00000 0.00013 2.05350 200 2S 0.00030 -0.00014 -0.00188 -0.01403 0.33137 201 2PX 0.00074 -0.00020 -0.00198 0.00000 0.00000 202 2PY 0.00022 -0.00026 -0.00394 0.00000 0.00000 203 2PZ 0.00004 -0.00010 -0.00125 0.00000 0.00000 204 3S 0.00002 -0.00389 -0.01348 -0.03069 0.20794 205 3PX 0.00008 -0.00182 -0.00444 0.00000 0.00000 206 3PY 0.00001 -0.00026 -0.00136 0.00000 0.00000 207 3PZ 0.00002 -0.00108 -0.00280 0.00000 0.00000 208 4XX -0.00002 -0.00001 -0.00031 -0.00122 -0.00487 209 4YY 0.00000 0.00004 0.00058 -0.00138 -0.00167 210 4ZZ -0.00001 0.00000 -0.00004 -0.00116 -0.00586 211 4XY -0.00002 0.00003 0.00005 0.00000 0.00000 212 4XZ -0.00002 -0.00001 -0.00008 0.00000 0.00000 213 4YZ -0.00001 0.00003 0.00012 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 -0.00041 -0.00209 0.03229 215 2S 0.00003 -0.00043 -0.00263 -0.00126 0.01156 201 202 203 204 205 201 2PX 0.37395 202 2PY 0.00000 0.41906 203 2PZ 0.00000 0.00000 0.37854 204 3S 0.00000 0.00000 0.00000 0.26431 205 3PX 0.08651 0.00000 0.00000 0.00000 0.08670 206 3PY 0.00000 0.07751 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.10541 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 -0.00234 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00098 0.00000 210 4ZZ 0.00000 0.00000 0.00000 -0.00365 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.03352 0.03328 0.03207 0.04924 0.01230 215 2S 0.02102 0.02026 0.02053 0.04173 0.00871 206 207 208 209 210 206 3PY 0.05455 207 3PZ 0.00000 0.11047 208 4XX 0.00000 0.00000 0.00095 209 4YY 0.00000 0.00000 -0.00012 0.00112 210 4ZZ 0.00000 0.00000 0.00008 -0.00004 0.00080 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.01321 0.01384 -0.00001 -0.00034 0.00021 215 2S 0.00979 0.01226 0.00063 -0.00034 0.00095 211 212 213 214 215 211 4XY 0.00112 212 4XZ 0.00000 0.00077 213 4YZ 0.00000 0.00000 0.00107 214 23 H 1S 0.00198 0.00152 0.00192 0.21483 215 2S 0.00042 0.00024 0.00042 0.10767 0.14590 Gross orbital populations: 1 1 1 C 1S 1.99233 2 2S 0.72860 3 2PX 0.66084 4 2PY 0.73743 5 2PZ 0.57482 6 3S 0.38514 7 3PX 0.15525 8 3PY 0.02520 9 3PZ 0.23247 10 4XX -0.01075 11 4YY 0.01156 12 4ZZ -0.01910 13 4XY 0.03260 14 4XZ 0.00524 15 4YZ 0.02440 16 2 C 1S 1.99267 17 2S 0.69752 18 2PX 0.63961 19 2PY 0.75036 20 2PZ 0.66104 21 3S 0.61614 22 3PX 0.31608 23 3PY 0.19006 24 3PZ 0.35146 25 4XX -0.01128 26 4YY 0.00194 27 4ZZ -0.00625 28 4XY 0.00870 29 4XZ 0.00525 30 4YZ 0.00960 31 3 C 1S 1.99267 32 2S 0.69752 33 2PX 0.63962 34 2PY 0.75036 35 2PZ 0.66103 36 3S 0.61613 37 3PX 0.31607 38 3PY 0.19007 39 3PZ 0.35147 40 4XX -0.01128 41 4YY 0.00194 42 4ZZ -0.00626 43 4XY 0.00870 44 4XZ 0.00525 45 4YZ 0.00960 46 4 C 1S 1.99233 47 2S 0.72860 48 2PX 0.66084 49 2PY 0.73743 50 2PZ 0.57482 51 3S 0.38514 52 3PX 0.15525 53 3PY 0.02520 54 3PZ 0.23246 55 4XX -0.01075 56 4YY 0.01156 57 4ZZ -0.01910 58 4XY 0.03260 59 4XZ 0.00524 60 4YZ 0.02441 61 5 C 1S 1.99202 62 2S 0.71540 63 2PX 0.66492 64 2PY 0.78493 65 2PZ 0.60996 66 3S 0.57185 67 3PX 0.29893 68 3PY 0.17655 69 3PZ 0.34599 70 4XX -0.00554 71 4YY 0.00401 72 4ZZ -0.01446 73 4XY 0.01135 74 4XZ 0.00470 75 4YZ 0.00880 76 6 C 1S 1.99202 77 2S 0.71540 78 2PX 0.66493 79 2PY 0.78494 80 2PZ 0.60996 81 3S 0.57185 82 3PX 0.29892 83 3PY 0.17655 84 3PZ 0.34599 85 4XX -0.00554 86 4YY 0.00401 87 4ZZ -0.01446 88 4XY 0.01135 89 4XZ 0.00470 90 4YZ 0.00880 91 7 H 1S 0.52858 92 2S 0.30807 93 8 H 1S 0.52858 94 2S 0.30807 95 9 H 1S 0.52716 96 2S 0.31106 97 10 H 1S 0.52716 98 2S 0.31106 99 11 O 1S 1.99244 100 2S 0.90618 101 2PX 1.02999 102 2PY 0.91902 103 2PZ 0.90993 104 3S 1.06530 105 3PX 0.64635 106 3PY 0.44312 107 3PZ 0.58713 108 4XX -0.01416 109 4YY -0.00029 110 4ZZ -0.01180 111 4XY 0.00789 112 4XZ 0.00024 113 4YZ 0.00904 114 12 O 1S 1.99244 115 2S 0.90618 116 2PX 1.03000 117 2PY 0.91902 118 2PZ 0.90992 119 3S 1.06530 120 3PX 0.64636 121 3PY 0.44312 122 3PZ 0.58712 123 4XX -0.01416 124 4YY -0.00029 125 4ZZ -0.01180 126 4XY 0.00789 127 4XZ 0.00024 128 4YZ 0.00904 129 13 C 1S 1.99220 130 2S 0.68619 131 2PX 0.73581 132 2PY 0.67646 133 2PZ 0.71076 134 3S 0.59783 135 3PX 0.35506 136 3PY 0.25504 137 3PZ 0.27521 138 4XX 0.00817 139 4YY -0.00785 140 4ZZ 0.00045 141 4XY 0.00609 142 4XZ 0.01175 143 4YZ 0.01008 144 14 H 1S 0.52765 145 2S 0.30731 146 15 H 1S 0.51601 147 2S 0.30093 148 16 C 1S 1.99268 149 2S 0.71016 150 2PX 0.63474 151 2PY 0.74987 152 2PZ 0.62108 153 3S 0.61798 154 3PX 0.30492 155 3PY 0.23011 156 3PZ 0.27441 157 4XX -0.01241 158 4YY 0.01450 159 4ZZ -0.01225 160 4XY 0.00565 161 4XZ 0.00618 162 4YZ 0.00832 163 17 H 1S 0.52646 164 2S 0.30579 165 18 C 1S 1.99202 166 2S 0.71243 167 2PX 0.66168 168 2PY 0.75217 169 2PZ 0.65507 170 3S 0.51498 171 3PX 0.26488 172 3PY 0.20136 173 3PZ 0.32589 174 4XX -0.00671 175 4YY 0.00277 176 4ZZ -0.01065 177 4XY 0.00964 178 4XZ 0.00627 179 4YZ 0.00894 180 19 H 1S 0.52923 181 2S 0.32574 182 20 C 1S 1.99268 183 2S 0.71016 184 2PX 0.63475 185 2PY 0.74987 186 2PZ 0.62108 187 3S 0.61799 188 3PX 0.30491 189 3PY 0.23010 190 3PZ 0.27441 191 4XX -0.01241 192 4YY 0.01450 193 4ZZ -0.01225 194 4XY 0.00565 195 4XZ 0.00618 196 4YZ 0.00832 197 21 H 1S 0.52646 198 2S 0.30580 199 22 C 1S 1.99202 200 2S 0.71243 201 2PX 0.66168 202 2PY 0.75217 203 2PZ 0.65507 204 3S 0.51497 205 3PX 0.26487 206 3PY 0.20136 207 3PZ 0.32588 208 4XX -0.00671 209 4YY 0.00276 210 4ZZ -0.01065 211 4XY 0.00965 212 4XZ 0.00627 213 4YZ 0.00894 214 23 H 1S 0.52923 215 2S 0.32574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407489 0.350936 -0.006520 -0.018529 -0.015870 0.372375 2 C 0.350936 5.421728 0.303593 -0.006518 -0.001140 -0.109486 3 C -0.006520 0.303593 5.421730 0.350946 -0.109484 -0.001138 4 C -0.018529 -0.006518 0.350946 4.407479 0.372370 -0.015871 5 C -0.015870 -0.001140 -0.109484 0.372370 5.250447 0.415608 6 C 0.372375 -0.109486 -0.001138 -0.015871 0.415608 5.250439 7 H -0.031536 0.351082 -0.030755 0.002516 -0.000556 0.006352 8 H 0.002516 -0.030755 0.351080 -0.031537 0.006352 -0.000556 9 H 0.003337 -0.000713 0.006804 -0.031637 0.342215 -0.034470 10 H -0.031637 0.006804 -0.000713 0.003337 -0.034471 0.342215 11 O -0.000067 0.005181 -0.073558 0.509316 -0.066250 0.005980 12 O 0.509318 -0.073559 0.005181 -0.000067 0.005980 -0.066248 13 C -0.005192 -0.012456 -0.012457 -0.005191 -0.003433 -0.003432 14 H -0.000044 -0.004802 -0.004802 -0.000044 0.008236 0.008237 15 H 0.000066 0.003330 0.003330 0.000066 -0.000002 -0.000002 16 C 0.000200 -0.031483 0.100138 -0.002303 -0.000193 -0.000596 17 H 0.000022 0.001405 -0.018321 0.000713 0.000270 -0.000072 18 C 0.000427 -0.024396 -0.007267 0.000363 0.000027 -0.000022 19 H 0.000006 -0.000167 -0.000248 -0.000049 0.000002 0.000000 20 C -0.002304 0.100147 -0.031480 0.000200 -0.000596 -0.000192 21 H 0.000713 -0.018313 0.001404 0.000022 -0.000072 0.000270 22 C 0.000363 -0.007267 -0.024392 0.000426 -0.000022 0.000027 23 H -0.000049 -0.000248 -0.000167 0.000006 0.000000 0.000002 7 8 9 10 11 12 1 C -0.031536 0.002516 0.003337 -0.031637 -0.000067 0.509318 2 C 0.351082 -0.030755 -0.000713 0.006804 0.005181 -0.073559 3 C -0.030755 0.351080 0.006804 -0.000713 -0.073558 0.005181 4 C 0.002516 -0.031537 -0.031637 0.003337 0.509316 -0.000067 5 C -0.000556 0.006352 0.342215 -0.034471 -0.066250 0.005980 6 C 0.006352 -0.000556 -0.034470 0.342215 0.005980 -0.066248 7 H 0.553888 -0.006311 0.000016 -0.000153 -0.000054 0.001895 8 H -0.006311 0.553890 -0.000153 0.000016 0.001895 -0.000054 9 H 0.000016 -0.000153 0.557602 -0.006676 0.001936 -0.000069 10 H -0.000153 0.000016 -0.006676 0.557604 -0.000069 0.001936 11 O -0.000054 0.001895 0.001936 -0.000069 8.105477 0.000000 12 O 0.001895 -0.000054 -0.000069 0.001936 0.000000 8.105470 13 C 0.001301 0.001301 0.000007 0.000007 -0.000165 -0.000165 14 H 0.000173 0.000173 0.000023 0.000023 -0.000123 -0.000123 15 H -0.000033 -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 16 C 0.000950 -0.010129 -0.000003 0.000003 -0.004465 0.000015 17 H -0.000059 0.000400 -0.000011 0.000001 0.005247 0.000000 18 C -0.000267 -0.003048 0.000000 0.000001 0.000081 -0.000001 19 H -0.000030 0.001007 0.000000 0.000000 0.000001 0.000000 20 C -0.010128 0.000950 0.000003 -0.000003 0.000015 -0.004463 21 H 0.000400 -0.000059 0.000001 -0.000011 0.000000 0.005243 22 C -0.003049 -0.000267 0.000001 0.000000 -0.000001 0.000081 23 H 0.001007 -0.000030 0.000000 0.000000 0.000000 0.000001 13 14 15 16 17 18 1 C -0.005192 -0.000044 0.000066 0.000200 0.000022 0.000427 2 C -0.012456 -0.004802 0.003330 -0.031483 0.001405 -0.024396 3 C -0.012457 -0.004802 0.003330 0.100138 -0.018321 -0.007267 4 C -0.005191 -0.000044 0.000066 -0.002303 0.000713 0.000363 5 C -0.003433 0.008236 -0.000002 -0.000193 0.000270 0.000027 6 C -0.003432 0.008237 -0.000002 -0.000596 -0.000072 -0.000022 7 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000267 8 H 0.001301 0.000173 -0.000033 -0.010129 0.000400 -0.003048 9 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 10 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 11 O -0.000165 -0.000123 -0.000012 -0.004465 0.005247 0.000081 12 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 13 C 5.114951 0.361439 0.350658 0.366946 -0.040171 -0.070156 14 H 0.361439 0.554270 -0.029098 -0.033224 -0.001116 0.005171 15 H 0.350658 -0.029098 0.552815 -0.029552 -0.000432 -0.001910 16 C 0.366946 -0.033224 -0.029552 5.067118 0.363844 0.520172 17 H -0.040171 -0.001116 -0.000432 0.363844 0.550618 -0.038370 18 C -0.070156 0.005171 -0.001910 0.520172 -0.038370 4.897206 19 H 0.006414 -0.000116 -0.000173 -0.049468 -0.003472 0.369830 20 C 0.366942 -0.033224 -0.029550 -0.073441 0.005233 -0.049999 21 H -0.040173 -0.001116 -0.000432 0.005233 -0.000127 0.006748 22 C -0.070151 0.005171 -0.001911 -0.050002 0.006747 0.533613 23 H 0.006414 -0.000116 -0.000173 0.006183 -0.000106 -0.047482 19 20 21 22 23 1 C 0.000006 -0.002304 0.000713 0.000363 -0.000049 2 C -0.000167 0.100147 -0.018313 -0.007267 -0.000248 3 C -0.000248 -0.031480 0.001404 -0.024392 -0.000167 4 C -0.000049 0.000200 0.000022 0.000426 0.000006 5 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 6 C 0.000000 -0.000192 0.000270 0.000027 0.000002 7 H -0.000030 -0.010128 0.000400 -0.003049 0.001007 8 H 0.001007 0.000950 -0.000059 -0.000267 -0.000030 9 H 0.000000 0.000003 0.000001 0.000001 0.000000 10 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004463 0.005243 0.000081 0.000001 13 C 0.006414 0.366942 -0.040173 -0.070151 0.006414 14 H -0.000116 -0.033224 -0.001116 0.005171 -0.000116 15 H -0.000173 -0.029550 -0.000432 -0.001911 -0.000173 16 C -0.049468 -0.073441 0.005233 -0.050002 0.006183 17 H -0.003472 0.005233 -0.000127 0.006747 -0.000106 18 C 0.369830 -0.049999 0.006748 0.533613 -0.047482 19 H 0.576063 0.006183 -0.000106 -0.047482 -0.003230 20 C 0.006183 5.067101 0.363848 0.520168 -0.049469 21 H -0.000106 0.363848 0.550625 -0.038372 -0.003472 22 C -0.047482 0.520168 -0.038372 4.897198 0.369831 23 H -0.003230 -0.049469 -0.003472 0.369831 0.576062 Mulliken charges: 1 1 C 0.463980 2 C -0.222901 3 C -0.222903 4 C 0.463985 5 C -0.169418 6 C -0.169417 7 H 0.163351 8 H 0.163352 9 H 0.161789 10 H 0.161788 11 O -0.490365 12 O -0.490358 13 C -0.313238 14 H 0.165032 15 H 0.183065 16 C -0.145946 17 H 0.167757 18 C -0.090721 19 H 0.145037 20 C -0.145941 21 H 0.167747 22 C -0.090713 23 H 0.145038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463980 2 C -0.059550 3 C -0.059551 4 C 0.463985 5 C -0.007629 6 C -0.007629 11 O -0.490365 12 O -0.490358 13 C 0.034859 16 C 0.021812 18 C 0.054316 20 C 0.021806 22 C 0.054325 Electronic spatial extent (au): = 1993.8811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5112 Y= 0.0001 Z= 1.1654 Tot= 2.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9532 YY= -90.6799 ZZ= -70.3682 XY= -0.0008 XZ= 4.5507 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7139 YY= -14.0128 ZZ= 6.2989 XY= -0.0008 XZ= 4.5507 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2833 YYY= 0.0028 ZZZ= -1.8573 XYY= -30.8303 XXY= -0.0045 XXZ= 0.1916 XZZ= 0.3421 YZZ= -0.0004 YYZ= 8.5137 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3133 YYYY= -1092.3092 ZZZZ= -304.0009 XXXY= 0.0010 XXXZ= 54.6617 YYYX= -0.0039 YYYZ= -0.0034 ZZZX= -2.3973 ZZZY= 0.0008 XXYY= -393.5423 XXZZ= -261.9276 YYZZ= -198.7524 XXYZ= -0.0014 YYXZ= 16.8290 ZZXY= 0.0005 N-N= 7.674996862765D+02 E-N=-2.873716264568D+03 KE= 5.702134613111D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137344 29.025575 2 O -19.137342 29.027068 3 O -10.278264 15.887665 4 O -10.278255 15.885536 5 O -10.223329 15.889061 6 O -10.223317 15.885966 7 O -10.217006 15.873226 8 O -10.216188 15.886674 9 O -10.208981 15.884106 10 O -10.207979 15.880655 11 O -10.207484 15.891913 12 O -10.206571 15.876058 13 O -10.206031 15.886358 14 O -1.035184 2.601321 15 O -1.033149 2.647637 16 O -0.887257 1.405125 17 O -0.835755 1.605854 18 O -0.768648 1.597252 19 O -0.727944 1.499260 20 O -0.724874 1.554673 21 O -0.687817 1.854482 22 O -0.623586 1.423493 23 O -0.587539 1.453502 24 O -0.574093 1.441304 25 O -0.548065 1.327110 26 O -0.535747 0.979480 27 O -0.491683 1.478206 28 O -0.486291 1.487780 29 O -0.473969 1.137717 30 O -0.469225 1.615775 31 O -0.441797 1.216124 32 O -0.419130 2.109750 33 O -0.409274 1.376807 34 O -0.405321 1.371268 35 O -0.399471 1.748639 36 O -0.394844 1.477314 37 O -0.389566 1.497347 38 O -0.388673 1.571542 39 O -0.381035 1.517630 40 O -0.372714 1.398731 41 O -0.334446 1.092071 42 O -0.287413 1.551033 43 O -0.255978 1.741142 44 O -0.255767 2.381535 45 O -0.250080 1.351088 46 O -0.243504 1.814877 47 V -0.099901 1.794293 48 V -0.036829 1.469302 49 V -0.012984 1.442211 50 V 0.035310 1.907679 51 V 0.067503 1.580691 52 V 0.095216 0.963359 53 V 0.104861 0.998419 54 V 0.128239 1.011460 55 V 0.132374 1.017244 56 V 0.135362 1.663171 57 V 0.151707 1.116041 58 V 0.155894 1.254834 59 V 0.159619 1.248933 60 V 0.170048 1.057791 61 V 0.170788 1.246459 62 V 0.187443 1.899197 63 V 0.192153 1.432291 64 V 0.210974 1.414004 65 V 0.220121 1.581668 66 V 0.253516 1.672580 67 V 0.282496 1.408812 68 V 0.294609 1.808465 69 V 0.299809 1.832791 70 V 0.322633 1.552180 71 V 0.342754 2.134245 72 V 0.363892 1.969599 73 V 0.398560 2.419706 74 V 0.458339 2.345175 75 V 0.466961 1.680371 76 V 0.479567 2.194617 77 V 0.496062 1.896257 78 V 0.520001 2.107615 79 V 0.521273 1.893384 80 V 0.530350 2.093255 81 V 0.536403 1.931945 82 V 0.554666 1.975937 83 V 0.572754 2.174078 84 V 0.578290 2.558650 85 V 0.586705 1.998023 86 V 0.592866 2.126107 87 V 0.610805 2.307740 88 V 0.624706 2.211935 89 V 0.638994 2.296240 90 V 0.652155 2.831802 91 V 0.654999 2.967026 92 V 0.676408 2.511270 93 V 0.679426 2.622719 94 V 0.685102 2.516748 95 V 0.721877 2.428353 96 V 0.739576 2.365784 97 V 0.739799 2.382271 98 V 0.788681 2.931831 99 V 0.797013 2.483810 100 V 0.803447 2.448154 101 V 0.819801 2.613702 102 V 0.824792 2.454736 103 V 0.824890 2.588341 104 V 0.827161 2.776545 105 V 0.834294 2.882133 106 V 0.847995 2.727493 107 V 0.861092 2.534111 108 V 0.881852 2.561913 109 V 0.883973 2.591289 110 V 0.893409 2.607339 111 V 0.910010 2.481042 112 V 0.913872 2.471966 113 V 0.931825 2.568306 114 V 0.948438 2.494657 115 V 0.985688 2.570714 116 V 1.015031 2.353340 117 V 1.025550 2.601372 118 V 1.037869 2.574078 119 V 1.046500 3.228510 120 V 1.058935 2.915367 121 V 1.061343 2.931982 122 V 1.094907 2.505197 123 V 1.115919 3.077539 124 V 1.149320 2.333126 125 V 1.169271 2.297701 126 V 1.209449 2.314087 127 V 1.222022 2.499108 128 V 1.224136 2.390574 129 V 1.230764 2.510130 130 V 1.272830 2.492513 131 V 1.321113 2.705190 132 V 1.325615 2.501590 133 V 1.391856 2.656594 134 V 1.402311 2.563763 135 V 1.409355 2.586580 136 V 1.434721 2.639362 137 V 1.446575 2.641659 138 V 1.461061 2.680038 139 V 1.470693 2.795499 140 V 1.514179 2.726483 141 V 1.522543 2.696265 142 V 1.583759 2.879896 143 V 1.637832 2.893575 144 V 1.644700 2.885394 145 V 1.662512 2.914774 146 V 1.702075 3.201281 147 V 1.770045 2.853060 148 V 1.772061 3.004857 149 V 1.797977 3.077016 150 V 1.827340 3.074112 151 V 1.838571 3.120989 152 V 1.846051 3.179214 153 V 1.876087 3.221982 154 V 1.891378 3.158142 155 V 1.895688 3.456139 156 V 1.897911 3.347388 157 V 1.909426 3.059066 158 V 1.931256 3.222803 159 V 1.956996 3.344002 160 V 1.983256 3.381840 161 V 1.989648 3.805306 162 V 2.033470 3.419664 163 V 2.050739 3.426263 164 V 2.060657 3.638061 165 V 2.070080 3.367299 166 V 2.074390 3.493856 167 V 2.090473 3.487291 168 V 2.114796 3.561632 169 V 2.130136 3.542340 170 V 2.179992 3.670681 171 V 2.188515 3.548212 172 V 2.227160 3.576408 173 V 2.256153 3.605410 174 V 2.256529 3.604304 175 V 2.283187 3.583809 176 V 2.306526 3.768214 177 V 2.324336 3.768602 178 V 2.375489 3.723776 179 V 2.375861 3.778597 180 V 2.403786 3.753209 181 V 2.451597 4.029672 182 V 2.452857 3.831862 183 V 2.524095 4.157465 184 V 2.573144 4.037984 185 V 2.583270 3.994073 186 V 2.593827 3.881778 187 V 2.614067 4.262240 188 V 2.623770 4.572081 189 V 2.638389 4.092607 190 V 2.661816 4.436681 191 V 2.664521 4.202690 192 V 2.690099 4.195990 193 V 2.712898 4.525733 194 V 2.763487 4.506685 195 V 2.843898 4.551301 196 V 2.920980 4.773293 197 V 2.950876 4.473578 198 V 2.964452 4.606689 199 V 2.975270 5.025615 200 V 3.023889 5.012880 201 V 3.183234 4.869212 202 V 3.251706 5.165153 203 V 4.030948 10.142343 204 V 4.037749 10.534525 205 V 4.103169 10.245604 206 V 4.167944 10.228620 207 V 4.220656 10.334526 208 V 4.318767 10.335099 209 V 4.359313 10.541676 210 V 4.363585 10.876756 211 V 4.461129 10.564127 212 V 4.520903 10.462146 213 V 4.637425 10.767301 214 V 4.641682 11.162860 215 V 4.909970 11.636595 Total kinetic energy from orbitals= 5.702134613111D+02 1\1\GINC-CX1-1-10-3\FTS\RB3LYP\6-31G(d)\C11H10O2\SCAN-USER-1\18-Oct-20 16\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-0.073843 0361,-0.2284513862,0.0401055928\C,-1.1705195175,0.4970173891,-0.644275 0678\C,-1.1758474253,1.9073917455,-0.6956858594\C,-0.0849102091,2.6890 546978,-0.0662140536\C,0.9218957363,1.9336803624,0.7328679419\C,0.9270 040925,0.5906978595,0.7817848284\H,-1.6409789455,-0.0773424376,-1.4338 989772\H,-1.6505448888,2.4191947182,-1.5248067195\H,1.6652438415,2.539 6708158,1.2449093799\H,1.6748010607,0.0292322948,1.3363419488\O,0.0176 395869,3.9055770228,-0.1974918577\O,0.0379449453,-1.4504907554,-0.0022 713391\C,-2.4113178609,1.2819297143,1.6465653741\H,-1.3819641055,1.298 8529676,2.0035064264\H,-3.069970792,1.3116474168,2.530281025\C,-2.8190 9094,2.4027858198,0.7222459855\H,-2.6387876539,3.4514082399,0.93242800 47\C,-3.8903697811,1.9146865113,-0.046384824\H,-4.5301034717,2.5187323 389,-0.6811553242\C,-2.8103284645,0.0936716281,0.8064329312\H,-2.62225 28394,-0.9354542863,1.0924901799\C,-3.8850677792,0.5163582235,0.004620 3427\H,-4.5200680526,-0.1371471207,-0.584251939\\Version=ES64L-G09RevD .01\State=1-A\HF=-575.5265349\RMSD=2.459e-09\RMSF=3.745e-06\Dipole=-0. 9825805,0.0133799,0.4697633\Quadrupole=5.8131752,-10.3971116,4.5839363 ,0.1843445,3.3657164,0.5595258\PG=C01 [X(C11H10O2)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 1 hours 26 minutes 53.5 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 18 18:12:17 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0738430361,-0.2284513862,0.0401055928 C,0,-1.1705195175,0.4970173891,-0.6442750678 C,0,-1.1758474253,1.9073917455,-0.6956858594 C,0,-0.0849102091,2.6890546978,-0.0662140536 C,0,0.9218957363,1.9336803624,0.7328679419 C,0,0.9270040925,0.5906978595,0.7817848284 H,0,-1.6409789455,-0.0773424376,-1.4338989772 H,0,-1.6505448888,2.4191947182,-1.5248067195 H,0,1.6652438415,2.5396708158,1.2449093799 H,0,1.6748010607,0.0292322948,1.3363419488 O,0,0.0176395869,3.9055770228,-0.1974918577 O,0,0.0379449453,-1.4504907554,-0.0022713391 C,0,-2.4113178609,1.2819297143,1.6465653741 H,0,-1.3819641055,1.2988529676,2.0035064264 H,0,-3.069970792,1.3116474168,2.530281025 C,0,-2.81909094,2.4027858198,0.7222459855 H,0,-2.6387876539,3.4514082399,0.9324280047 C,0,-3.8903697811,1.9146865113,-0.046384824 H,0,-4.5301034717,2.5187323389,-0.6811553242 C,0,-2.8103284645,0.0936716281,0.8064329312 H,0,-2.6222528394,-0.9354542863,1.0924901799 C,0,-3.8850677792,0.5163582235,0.0046203427 H,0,-4.5200680526,-0.1371471207,-0.584251939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4909 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2279 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4113 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0838 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4824 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2263 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4909 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.2279 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3439 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.1026 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.509 calculate D2E/DX2 analytically ! ! R17 R(13,20) 1.509 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0846 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4059 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0849 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0846 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.4059 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.221 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.5814 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.1903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5763 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 113.4617 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.0922 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.578 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.0935 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 101.6516 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 113.4638 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 98.9411 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 93.375 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.2206 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 122.5816 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1905 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.897 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 115.5788 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 122.4984 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.8977 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 115.5783 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 122.4983 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.5394 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 116.3859 calculate D2E/DX2 analytically ! ! A24 A(14,13,20) 116.3861 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 108.0298 calculate D2E/DX2 analytically ! ! A26 A(15,13,20) 108.0295 calculate D2E/DX2 analytically ! ! A27 A(16,13,20) 99.9289 calculate D2E/DX2 analytically ! ! A28 A(3,16,13) 91.4548 calculate D2E/DX2 analytically ! ! A29 A(3,16,17) 102.4665 calculate D2E/DX2 analytically ! ! A30 A(3,16,18) 97.8724 calculate D2E/DX2 analytically ! ! A31 A(13,16,17) 123.6795 calculate D2E/DX2 analytically ! ! A32 A(13,16,18) 106.4343 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 124.6304 calculate D2E/DX2 analytically ! ! A34 A(16,18,19) 125.1608 calculate D2E/DX2 analytically ! ! A35 A(16,18,22) 108.9123 calculate D2E/DX2 analytically ! ! A36 A(19,18,22) 125.447 calculate D2E/DX2 analytically ! ! A37 A(13,20,21) 123.6766 calculate D2E/DX2 analytically ! ! A38 A(13,20,22) 106.4341 calculate D2E/DX2 analytically ! ! A39 A(21,20,22) 124.6287 calculate D2E/DX2 analytically ! ! A40 A(18,22,20) 108.9128 calculate D2E/DX2 analytically ! ! A41 A(18,22,23) 125.4465 calculate D2E/DX2 analytically ! ! A42 A(20,22,23) 125.1609 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 6.2213 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 159.2572 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -172.8003 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -19.7644 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -6.3067 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 175.4956 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 172.7395 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) -5.4581 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0022 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 151.2764 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,16) -107.8305 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -151.2685 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.0101 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) 100.9032 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -6.2193 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 172.8004 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -159.2665 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) 19.7532 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,5) 103.0756 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,11) -77.9046 calculate D2E/DX2 analytically ! ! D21 D(2,3,16,13) 38.0723 calculate D2E/DX2 analytically ! ! D22 D(2,3,16,17) 163.0834 calculate D2E/DX2 analytically ! ! D23 D(2,3,16,18) -68.7385 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) -85.8623 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,17) 39.1488 calculate D2E/DX2 analytically ! ! D26 D(4,3,16,18) 167.3269 calculate D2E/DX2 analytically ! ! D27 D(8,3,16,13) 159.7414 calculate D2E/DX2 analytically ! ! D28 D(8,3,16,17) -75.2475 calculate D2E/DX2 analytically ! ! D29 D(8,3,16,18) 52.9307 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 6.3096 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) -175.4946 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -172.7348 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,9) 5.461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -0.0027 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) 178.0697 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,1) -178.0731 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,10) -0.0007 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 56.3307 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,17) -49.7159 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,18) 154.9772 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,3) 177.3454 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,17) 71.2988 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,18) -84.0081 calculate D2E/DX2 analytically ! ! D44 D(20,13,16,3) -69.8608 calculate D2E/DX2 analytically ! ! D45 D(20,13,16,17) -175.9073 calculate D2E/DX2 analytically ! ! D46 D(20,13,16,18) 28.7858 calculate D2E/DX2 analytically ! ! D47 D(14,13,20,21) 49.7259 calculate D2E/DX2 analytically ! ! D48 D(14,13,20,22) -154.9781 calculate D2E/DX2 analytically ! ! D49 D(15,13,20,21) -71.2887 calculate D2E/DX2 analytically ! ! D50 D(15,13,20,22) 84.0073 calculate D2E/DX2 analytically ! ! D51 D(16,13,20,21) 175.9172 calculate D2E/DX2 analytically ! ! D52 D(16,13,20,22) -28.7867 calculate D2E/DX2 analytically ! ! D53 D(3,16,18,19) -97.6359 calculate D2E/DX2 analytically ! ! D54 D(3,16,18,22) 74.7587 calculate D2E/DX2 analytically ! ! D55 D(13,16,18,19) 168.4934 calculate D2E/DX2 analytically ! ! D56 D(13,16,18,22) -19.112 calculate D2E/DX2 analytically ! ! D57 D(17,16,18,19) 13.4852 calculate D2E/DX2 analytically ! ! D58 D(17,16,18,22) -174.1202 calculate D2E/DX2 analytically ! ! D59 D(16,18,22,20) -0.0016 calculate D2E/DX2 analytically ! ! D60 D(16,18,22,23) -172.3704 calculate D2E/DX2 analytically ! ! D61 D(19,18,22,20) 172.3659 calculate D2E/DX2 analytically ! ! D62 D(19,18,22,23) -0.0029 calculate D2E/DX2 analytically ! ! D63 D(13,20,22,18) 19.1144 calculate D2E/DX2 analytically ! ! D64 D(13,20,22,23) -168.4898 calculate D2E/DX2 analytically ! ! D65 D(21,20,22,18) 174.1113 calculate D2E/DX2 analytically ! ! D66 D(21,20,22,23) -13.4929 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073843 -0.228451 0.040106 2 6 0 -1.170520 0.497017 -0.644275 3 6 0 -1.175847 1.907392 -0.695686 4 6 0 -0.084910 2.689055 -0.066214 5 6 0 0.921896 1.933680 0.732868 6 6 0 0.927004 0.590698 0.781785 7 1 0 -1.640979 -0.077342 -1.433899 8 1 0 -1.650545 2.419195 -1.524807 9 1 0 1.665244 2.539671 1.244909 10 1 0 1.674801 0.029232 1.336342 11 8 0 0.017640 3.905577 -0.197492 12 8 0 0.037945 -1.450491 -0.002271 13 6 0 -2.411318 1.281930 1.646565 14 1 0 -1.381964 1.298853 2.003506 15 1 0 -3.069971 1.311647 2.530281 16 6 0 -2.819091 2.402786 0.722246 17 1 0 -2.638788 3.451408 0.932428 18 6 0 -3.890370 1.914687 -0.046385 19 1 0 -4.530103 2.518732 -0.681155 20 6 0 -2.810328 0.093672 0.806433 21 1 0 -2.622253 -0.935454 1.092490 22 6 0 -3.885068 0.516358 0.004620 23 1 0 -4.520068 -0.137147 -0.584252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482357 0.000000 3 C 2.513489 1.411321 0.000000 4 C 2.919464 2.513509 1.482355 0.000000 5 C 2.479159 2.887685 2.538106 1.490899 0.000000 6 C 1.490902 2.538115 2.887661 2.479148 1.343883 7 H 2.156719 1.083848 2.168058 3.456134 3.912470 8 H 3.456149 2.168070 1.083846 2.156740 3.456916 9 H 3.484032 3.972783 3.498212 2.191894 1.087188 10 H 2.191891 3.498216 3.972759 3.484021 2.134940 11 O 4.141861 3.637254 2.380200 1.227875 2.360429 12 O 1.227873 2.380198 3.637237 4.141862 3.574131 13 C 3.213371 2.720959 2.720980 3.213376 3.517092 14 H 2.810477 2.774598 2.774607 2.810472 2.706529 15 H 4.189231 3.788053 3.788070 4.189227 4.421834 16 C 3.863303 2.866552 2.226251 2.859959 3.770299 17 H 4.573461 3.656532 2.678607 2.846183 3.875795 18 C 4.377944 3.124875 2.791107 3.883499 4.874987 19 H 5.284458 3.921160 3.409543 4.490758 5.662689 20 C 2.859960 2.226256 2.866613 3.863344 4.161795 21 H 2.846359 2.678779 3.656697 4.573595 4.574085 22 C 3.883482 2.791095 3.124944 4.377993 5.064192 23 H 4.490777 3.409581 3.921271 5.284544 5.969766 6 7 8 9 10 6 C 0.000000 7 H 3.456887 0.000000 8 H 3.912483 2.498210 0.000000 9 H 2.134942 4.995586 4.322071 0.000000 10 H 1.087188 4.322035 4.995600 2.512121 0.000000 11 O 3.574122 4.488136 2.598834 2.580857 4.486076 12 O 2.360428 2.598823 4.488160 4.486084 2.580846 13 C 3.517107 3.454027 3.453947 4.285043 4.285074 14 H 2.706552 3.711706 3.711643 3.376474 3.376516 15 H 4.421857 4.436895 4.436797 5.057913 5.057958 16 C 4.161783 3.491124 2.532788 4.516766 5.119173 17 H 4.573973 4.364311 2.842550 4.410623 5.521004 18 C 5.064178 3.309552 2.730765 5.737847 6.036389 19 H 5.969718 3.956421 3.002251 6.487873 6.983462 20 C 3.770318 2.532925 3.491108 5.119172 4.516785 21 H 3.875939 2.842868 4.364416 5.521083 4.410755 22 C 4.874992 2.730889 3.309536 6.036395 5.737849 23 H 5.662721 3.002437 3.956474 6.983500 6.487894 11 12 13 14 15 11 O 0.000000 12 O 5.359663 0.000000 13 C 4.022923 4.022894 0.000000 14 H 3.687587 3.687571 1.089616 0.000000 15 H 4.868527 4.868508 1.102570 1.768339 0.000000 16 C 3.339362 4.851321 1.508961 2.219376 2.126620 17 H 2.922258 5.662789 2.295293 2.712989 2.705112 18 C 4.388509 5.172816 2.335392 3.297485 2.770545 19 H 4.779041 6.089555 3.381895 4.313502 3.728588 20 C 4.851380 3.339327 1.508970 2.219385 2.126624 21 H 5.662921 2.922399 2.295274 2.713005 2.705025 22 C 5.172889 4.388459 2.335385 3.297480 2.770529 23 H 6.089663 4.779022 3.381886 4.313500 3.728552 16 17 18 19 20 16 C 0.000000 17 H 1.084571 0.000000 18 C 1.405942 2.210440 0.000000 19 H 2.215974 2.655299 1.084926 0.000000 20 C 2.310665 3.364476 2.282517 3.324374 0.000000 21 H 3.364472 4.389813 3.320912 4.326328 1.084574 22 C 2.282521 3.320928 1.399268 2.212659 1.405927 23 H 3.324383 4.326345 2.212655 2.657666 2.215963 21 22 23 21 H 0.000000 22 C 2.210412 0.000000 23 H 2.655270 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196415 -1.459767 -0.249332 2 6 0 0.110318 -0.705652 -0.919470 3 6 0 0.110399 0.705669 -0.919469 4 6 0 1.196537 1.459697 -0.249303 5 6 0 2.191323 0.671862 0.533320 6 6 0 2.191282 -0.672020 0.533283 7 1 0 -0.352803 -1.249060 -1.734916 8 1 0 -0.352796 1.249150 -1.734822 9 1 0 2.930676 1.255945 1.075705 10 1 0 2.930607 -1.256176 1.075628 11 8 0 1.304764 2.679792 -0.334930 12 8 0 1.304528 -2.679871 -0.334948 13 6 0 -1.154577 0.000041 1.383931 14 1 0 -0.129428 0.000005 1.753163 15 1 0 -1.823443 0.000072 2.260446 16 6 0 -1.547661 1.155378 0.496437 17 1 0 -1.366263 2.194949 0.746798 18 6 0 -2.611510 0.699710 -0.301852 19 1 0 -3.241694 1.328925 -0.921546 20 6 0 -1.547755 -1.155287 0.496453 21 1 0 -1.366554 -2.194864 0.746950 22 6 0 -2.611571 -0.699558 -0.301819 23 1 0 -3.241845 -1.328740 -0.921455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239355 0.8867578 0.5915399 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.260897573080 -2.758560140173 -0.471168324598 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.260897573080 -2.758560140173 -0.471168324598 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.260897573080 -2.758560140173 -0.471168324598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.260897573080 -2.758560140173 -0.471168324598 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.208471430547 -1.333489540852 -1.737545548676 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 0.208471430547 -1.333489540852 -1.737545548676 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 0.208471430547 -1.333489540852 -1.737545548676 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.208471430547 -1.333489540852 -1.737545548676 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.208624745714 1.333520842107 -1.737545446994 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 0.208624745714 1.333520842107 -1.737545446994 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 0.208624745714 1.333520842107 -1.737545446994 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.208624745714 1.333520842107 -1.737545446994 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.261127459340 2.758426639261 -0.471114499213 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 2.261127459340 2.758426639261 -0.471114499213 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 2.261127459340 2.758426639261 -0.471114499213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.261127459340 2.758426639261 -0.471114499213 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.141001172205 1.269635880982 1.007827930117 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.141001172205 1.269635880982 1.007827930117 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.141001172205 1.269635880982 1.007827930117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.141001172205 1.269635880982 1.007827930117 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.140922205505 -1.269934549460 1.007758079577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 4.140922205505 -1.269934549460 1.007758079577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 4.140922205505 -1.269934549460 1.007758079577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.140922205505 -1.269934549460 1.007758079577 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.666701739459 -2.360381594396 -3.278516561168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.666701739459 -2.360381594396 -3.278516561168 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.666687354538 2.360551234749 -3.278338582037 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.666687354538 2.360551234749 -3.278338582037 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.538175766445 2.373392479912 2.032787447204 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.538175766445 2.373392479912 2.032787447204 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.538043753587 -2.373828558873 2.032642296334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.538043753587 -2.373828558873 2.032642296334 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.465646538646 5.064072053145 -0.632926515331 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 O11 Shell 34 SP 3 bf 100 - 103 2.465646538646 5.064072053145 -0.632926515331 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 O11 Shell 35 SP 1 bf 104 - 107 2.465646538646 5.064072053145 -0.632926515331 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.465646538646 5.064072053145 -0.632926515331 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.465200724506 -5.064222806465 -0.632959695182 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 O12 Shell 38 SP 3 bf 115 - 118 2.465200724506 -5.064222806465 -0.632959695182 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 O12 Shell 39 SP 1 bf 119 - 122 2.465200724506 -5.064222806465 -0.632959695182 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.465200724506 -5.064222806465 -0.632959695182 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.181834585625 0.000077263654 2.615250809095 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.181834585625 0.000077263654 2.615250809095 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.181834585625 0.000077263654 2.615250809095 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.181834585625 0.000077263654 2.615250809095 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.244583927657 0.000010324586 3.312998004811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.244583927657 0.000010324586 3.312998004811 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -3.445807569279 0.000136211947 4.271624447589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -3.445807569279 0.000136211947 4.271624447589 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -2.924655955284 2.183347409067 0.938130459011 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -2.924655955284 2.183347409067 0.938130459011 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -2.924655955284 2.183347409067 0.938130459011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -2.924655955284 2.183347409067 0.938130459011 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -2.581863044725 4.147852804823 1.411243938038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -2.581863044725 4.147852804823 1.411243938038 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 -4.935038383292 1.322261109746 -0.570418173356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 56 SP 3 bf 166 - 169 -4.935038383292 1.322261109746 -0.570418173356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 57 SP 1 bf 170 - 173 -4.935038383292 1.322261109746 -0.570418173356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 -4.935038383292 1.322261109746 -0.570418173356 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -6.125913418842 2.511305125089 -1.741470427012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -6.125913418842 2.511305125089 -1.741470427012 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 -2.924832787010 -2.183176552970 0.938160238542 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 -2.924832787010 -2.183176552970 0.938160238542 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 -2.924832787010 -2.183176552970 0.938160238542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 -2.924832787010 -2.183176552970 0.938160238542 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 -2.582413672284 -4.147691074976 1.411531353729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 -2.582413672284 -4.147691074976 1.411531353729 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 -4.935154095066 -1.321972668205 -0.570354628799 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 -4.935154095066 -1.321972668205 -0.570354628799 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 -4.935154095066 -1.321972668205 -0.570354628799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 -4.935154095066 -1.321972668205 -0.570354628799 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.126199579159 -2.510955085236 -1.741297601624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.126199579159 -2.510955085236 -1.741297601624 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4996862765 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.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=274794688. 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) = -575.526534895 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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=274643699. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 62 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.32D-11 6.10D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.65D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 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) (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) (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 -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20748 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88726 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54807 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38104 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03531 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13536 Alpha virt. eigenvalues -- 0.15171 0.15589 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19215 0.21097 0.22012 0.25352 Alpha virt. eigenvalues -- 0.28250 0.29461 0.29981 0.32263 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39856 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53035 0.53640 Alpha virt. eigenvalues -- 0.55467 0.57275 0.57829 0.58670 0.59287 Alpha virt. eigenvalues -- 0.61080 0.62471 0.63899 0.65216 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73980 0.78868 0.79701 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82716 0.83429 0.84799 Alpha virt. eigenvalues -- 0.86109 0.88185 0.88397 0.89341 0.91001 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94844 0.98569 1.01503 Alpha virt. eigenvalues -- 1.02555 1.03787 1.04650 1.05894 1.06134 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14932 1.16927 1.20945 Alpha virt. eigenvalues -- 1.22202 1.22414 1.23076 1.27283 1.32111 Alpha virt. eigenvalues -- 1.32562 1.39186 1.40231 1.40935 1.43472 Alpha virt. eigenvalues -- 1.44657 1.46106 1.47069 1.51418 1.52254 Alpha virt. eigenvalues -- 1.58376 1.63783 1.64470 1.66251 1.70207 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84605 1.87609 1.89138 1.89569 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95700 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03347 2.05074 2.06066 2.07008 2.07439 Alpha virt. eigenvalues -- 2.09047 2.11480 2.13014 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22716 2.25615 2.25653 2.28319 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37549 2.37586 2.40379 2.45160 Alpha virt. eigenvalues -- 2.45286 2.52409 2.57314 2.58327 2.59383 Alpha virt. eigenvalues -- 2.61407 2.62377 2.63839 2.66182 2.66452 Alpha virt. eigenvalues -- 2.69010 2.71290 2.76349 2.84390 2.92098 Alpha virt. eigenvalues -- 2.95088 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25171 4.03095 4.03775 4.10317 4.16794 Alpha virt. eigenvalues -- 4.22066 4.31877 4.35931 4.36359 4.46113 Alpha virt. eigenvalues -- 4.52090 4.63742 4.64168 4.90997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 1 1 C 1S 0.00006 -0.00003 -0.66059 0.74146 -0.00002 2 2S -0.00004 0.00027 -0.03317 0.03670 -0.00002 3 2PX 0.00002 -0.00001 0.00001 -0.00001 -0.00018 4 2PY 0.00004 -0.00003 0.00032 -0.00044 0.00008 5 2PZ -0.00001 0.00001 -0.00001 0.00005 0.00000 6 3S 0.00052 -0.00192 0.01227 -0.00913 0.00062 7 3PX 0.00039 -0.00057 -0.00107 0.00102 -0.00105 8 3PY -0.00455 0.00462 0.00925 -0.00541 0.00149 9 3PZ -0.00031 0.00016 0.00064 -0.00028 -0.00023 10 4XX 0.00004 -0.00005 0.00605 -0.00689 0.00016 11 4YY 0.00060 -0.00075 0.00527 -0.00613 0.00010 12 4ZZ 0.00010 -0.00007 0.00601 -0.00692 0.00003 13 4XY -0.00005 0.00007 0.00009 -0.00010 -0.00005 14 4XZ -0.00004 0.00001 0.00000 0.00009 -0.00001 15 4YZ 0.00003 -0.00004 -0.00006 0.00008 0.00003 16 2 C 1S -0.00003 0.00005 -0.00123 0.00141 0.00029 17 2S -0.00017 0.00025 0.00039 -0.00030 0.00115 18 2PX 0.00005 -0.00002 0.00003 -0.00016 0.00002 19 2PY 0.00006 0.00008 -0.00011 -0.00009 -0.00012 20 2PZ -0.00003 0.00005 0.00008 -0.00008 0.00012 21 3S 0.00329 -0.00161 -0.01045 0.00411 -0.00798 22 3PX 0.00083 -0.00075 -0.00368 0.00195 0.00065 23 3PY 0.00141 -0.00071 -0.00283 0.00036 -0.00134 24 3PZ 0.00118 -0.00091 -0.00308 0.00144 -0.00285 25 4XX 0.00000 0.00003 0.00021 -0.00021 0.00009 26 4YY 0.00003 0.00002 0.00019 -0.00021 0.00028 27 4ZZ -0.00003 0.00009 0.00020 -0.00024 0.00016 28 4XY -0.00002 -0.00001 -0.00015 0.00015 0.00003 29 4XZ 0.00001 -0.00004 0.00001 -0.00001 0.00013 30 4YZ 0.00001 0.00002 -0.00008 0.00006 -0.00005 31 3 C 1S 0.00004 0.00003 0.00138 0.00126 -0.00032 32 2S 0.00025 0.00017 -0.00042 -0.00025 -0.00125 33 2PX -0.00006 0.00000 -0.00005 -0.00016 -0.00002 34 2PY 0.00003 -0.00009 -0.00010 0.00011 -0.00011 35 2PZ 0.00005 0.00004 -0.00009 -0.00007 -0.00012 36 3S -0.00365 -0.00030 0.01085 0.00288 0.00842 37 3PX -0.00105 -0.00040 0.00388 0.00151 -0.00073 38 3PY 0.00158 0.00014 -0.00285 -0.00003 -0.00127 39 3PZ -0.00143 -0.00041 0.00322 0.00108 0.00297 40 4XX 0.00001 0.00002 -0.00023 -0.00019 -0.00010 41 4YY -0.00002 0.00003 -0.00021 -0.00019 -0.00031 42 4ZZ 0.00006 0.00007 -0.00023 -0.00022 -0.00019 43 4XY -0.00001 0.00002 -0.00017 -0.00013 0.00003 44 4XZ -0.00003 -0.00003 -0.00001 0.00000 -0.00016 45 4YZ 0.00000 -0.00002 -0.00009 -0.00005 -0.00004 46 4 C 1S -0.00006 -0.00001 0.74156 0.66047 0.00002 47 2S 0.00014 0.00024 0.03718 0.03264 0.00002 48 2PX -0.00002 0.00000 -0.00001 -0.00001 0.00018 49 2PY 0.00005 0.00001 0.00037 0.00040 0.00009 50 2PZ 0.00001 0.00001 0.00002 0.00005 0.00000 51 3S -0.00118 -0.00159 -0.01324 -0.00766 -0.00059 52 3PX -0.00057 -0.00039 0.00118 0.00089 0.00116 53 3PY -0.00592 -0.00264 0.00982 0.00430 0.00162 54 3PZ 0.00035 0.00004 -0.00066 -0.00020 0.00027 55 4XX -0.00006 -0.00003 -0.00680 -0.00614 -0.00016 56 4YY -0.00083 -0.00048 -0.00594 -0.00548 -0.00009 57 4ZZ -0.00012 -0.00003 -0.00677 -0.00618 -0.00003 58 4XY -0.00007 -0.00005 0.00010 0.00009 -0.00005 59 4XZ 0.00005 0.00000 0.00001 0.00009 0.00001 60 4YZ 0.00005 0.00003 -0.00007 -0.00007 0.00004 61 5 C 1S 0.00001 0.00002 0.00147 0.00138 0.00011 62 2S 0.00015 0.00012 -0.00043 -0.00021 0.00005 63 2PX 0.00001 -0.00002 0.00013 0.00014 -0.00004 64 2PY 0.00002 -0.00010 -0.00011 0.00007 0.00002 65 2PZ 0.00001 -0.00001 0.00008 0.00016 -0.00003 66 3S -0.00305 0.00034 0.01150 0.00189 0.00049 67 3PX 0.00145 0.00042 -0.00464 -0.00142 0.00005 68 3PY 0.00172 0.00039 -0.00361 -0.00034 -0.00095 69 3PZ 0.00095 0.00029 -0.00306 -0.00105 0.00013 70 4XX -0.00003 0.00001 -0.00023 -0.00019 0.00003 71 4YY -0.00010 -0.00001 -0.00030 -0.00019 0.00003 72 4ZZ 0.00000 0.00003 -0.00028 -0.00021 0.00004 73 4XY 0.00002 0.00000 0.00015 0.00010 -0.00001 74 4XZ -0.00003 -0.00004 -0.00005 -0.00001 0.00000 75 4YZ 0.00002 -0.00001 0.00013 0.00012 0.00001 76 6 C 1S 0.00000 0.00002 -0.00130 0.00154 -0.00009 77 2S -0.00010 0.00017 0.00040 -0.00026 -0.00004 78 2PX -0.00002 -0.00002 -0.00012 0.00016 0.00003 79 2PY 0.00005 0.00009 -0.00012 -0.00006 0.00002 80 2PZ -0.00001 -0.00001 -0.00006 0.00017 0.00003 81 3S 0.00296 -0.00079 -0.01121 0.00321 -0.00057 82 3PX -0.00119 0.00092 0.00444 -0.00194 -0.00004 83 3PY 0.00145 -0.00099 -0.00355 0.00076 -0.00089 84 3PZ -0.00077 0.00061 0.00292 -0.00140 -0.00012 85 4XX 0.00003 0.00000 0.00021 -0.00021 -0.00002 86 4YY 0.00009 -0.00004 0.00028 -0.00022 -0.00003 87 4ZZ 0.00001 0.00003 0.00025 -0.00024 -0.00003 88 4XY 0.00002 0.00000 0.00014 -0.00012 -0.00002 89 4XZ 0.00002 -0.00005 0.00005 -0.00002 0.00000 90 4YZ 0.00002 0.00000 0.00012 -0.00013 0.00000 91 7 H 1S 0.00003 -0.00004 -0.00007 0.00003 0.00022 92 2S 0.00043 -0.00041 -0.00104 0.00053 -0.00027 93 8 H 1S -0.00005 -0.00002 0.00008 0.00003 -0.00023 94 2S -0.00055 -0.00022 0.00109 0.00041 0.00021 95 9 H 1S -0.00008 -0.00004 0.00015 0.00004 0.00003 96 2S -0.00070 -0.00038 0.00151 0.00069 0.00008 97 10 H 1S 0.00006 -0.00006 -0.00015 0.00006 -0.00003 98 2S 0.00051 -0.00061 -0.00142 0.00086 -0.00007 99 11 O 1S 0.82020 0.55914 0.00006 -0.00004 0.00006 100 2S 0.02078 0.01433 0.00095 0.00046 0.00028 101 2PX -0.00008 -0.00006 0.00001 0.00002 -0.00001 102 2PY -0.00091 -0.00062 0.00004 0.00004 -0.00004 103 2PZ 0.00006 0.00004 -0.00001 -0.00001 0.00000 104 3S 0.01433 0.00865 -0.00677 -0.00326 -0.00170 105 3PX -0.00019 -0.00008 0.00013 0.00000 -0.00005 106 3PY -0.00204 -0.00112 0.00237 0.00155 0.00042 107 3PZ 0.00015 0.00010 -0.00015 -0.00010 -0.00009 108 4XX -0.00700 -0.00466 0.00065 0.00033 0.00016 109 4YY -0.00648 -0.00435 0.00006 -0.00013 0.00017 110 4ZZ -0.00700 -0.00466 0.00068 0.00036 0.00020 111 4XY 0.00006 0.00003 -0.00004 -0.00002 0.00000 112 4XZ -0.00001 0.00000 -0.00004 -0.00005 0.00000 113 4YZ -0.00004 -0.00003 0.00006 0.00005 0.00002 114 12 O 1S -0.55909 0.82024 -0.00006 -0.00003 -0.00005 115 2S -0.01411 0.02093 -0.00089 0.00057 -0.00024 116 2PX 0.00006 -0.00009 -0.00001 0.00002 0.00001 117 2PY -0.00062 0.00091 0.00004 -0.00004 -0.00004 118 2PZ -0.00004 0.00006 0.00001 -0.00001 0.00000 119 3S -0.01018 0.01329 0.00635 -0.00402 0.00148 120 3PX 0.00014 -0.00015 -0.00013 0.00001 0.00005 121 3PY -0.00149 0.00179 0.00217 -0.00181 0.00035 122 3PZ -0.00010 0.00015 0.00013 -0.00012 0.00009 123 4XX 0.00481 -0.00689 -0.00061 0.00040 -0.00014 124 4YY 0.00444 -0.00642 -0.00007 -0.00012 -0.00016 125 4ZZ 0.00481 -0.00690 -0.00063 0.00044 -0.00017 126 4XY 0.00004 -0.00005 -0.00004 0.00002 0.00000 127 4XZ 0.00001 0.00000 0.00003 -0.00005 0.00000 128 4YZ -0.00003 0.00004 0.00005 -0.00005 0.00002 129 13 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00086 130 2S 0.00001 0.00003 0.00000 0.00001 0.00003 131 2PX 0.00000 0.00001 -0.00001 -0.00011 0.00001 132 2PY -0.00001 0.00000 -0.00004 0.00000 0.00025 133 2PZ 0.00001 0.00005 0.00000 0.00005 0.00000 134 3S -0.00012 -0.00063 0.00003 0.00047 0.00051 135 3PX 0.00000 0.00001 -0.00002 -0.00034 -0.00009 136 3PY -0.00030 0.00006 0.00018 -0.00001 0.00316 137 3PZ 0.00000 0.00001 -0.00005 -0.00083 -0.00016 138 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 139 4YY 0.00000 -0.00001 0.00000 -0.00004 -0.00004 140 4ZZ 0.00000 0.00001 0.00000 0.00001 -0.00002 141 4XY -0.00002 0.00000 -0.00006 0.00000 0.00008 142 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00001 143 4YZ 0.00002 0.00000 -0.00004 0.00000 0.00009 144 14 H 1S 0.00000 -0.00001 -0.00001 -0.00012 -0.00001 145 2S 0.00003 0.00014 0.00004 0.00061 0.00002 146 15 H 1S 0.00001 0.00003 0.00000 0.00005 -0.00002 147 2S 0.00001 0.00008 0.00001 0.00023 0.00001 148 16 C 1S -0.00003 -0.00002 -0.00005 0.00001 0.74945 149 2S -0.00013 -0.00008 0.00008 0.00009 0.03873 150 2PX -0.00002 -0.00002 -0.00015 -0.00010 0.00021 151 2PY -0.00001 0.00002 -0.00002 -0.00007 -0.00055 152 2PZ -0.00002 0.00000 0.00005 -0.00002 -0.00014 153 3S 0.00070 0.00049 -0.00129 -0.00117 -0.02023 154 3PX 0.00029 0.00009 0.00105 0.00079 0.00067 155 3PY -0.00013 -0.00020 0.00108 0.00116 0.00612 156 3PZ 0.00008 0.00000 0.00046 0.00040 0.00207 157 4XX -0.00002 -0.00003 -0.00014 -0.00003 -0.00649 158 4YY -0.00003 -0.00004 -0.00005 0.00000 -0.00649 159 4ZZ -0.00004 -0.00004 -0.00010 -0.00002 -0.00649 160 4XY -0.00001 0.00000 -0.00001 -0.00001 0.00011 161 4XZ -0.00002 0.00000 -0.00003 -0.00005 0.00009 162 4YZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 163 17 H 1S -0.00002 0.00002 -0.00011 -0.00014 -0.00027 164 2S -0.00005 -0.00001 -0.00048 -0.00043 0.00009 165 18 C 1S 0.00001 0.00001 -0.00006 -0.00005 0.01122 166 2S 0.00002 0.00003 -0.00020 -0.00016 0.00024 167 2PX 0.00001 0.00000 0.00001 0.00003 -0.00003 168 2PY 0.00000 -0.00001 -0.00001 0.00008 -0.00009 169 2PZ -0.00001 -0.00001 0.00001 0.00004 -0.00015 170 3S -0.00020 -0.00014 0.00244 0.00118 0.00952 171 3PX -0.00009 -0.00012 0.00106 0.00060 0.00384 172 3PY 0.00009 0.00005 -0.00038 -0.00010 -0.00125 173 3PZ 0.00003 -0.00005 0.00083 0.00039 0.00296 174 4XX 0.00001 0.00000 -0.00001 0.00001 -0.00026 175 4YY 0.00001 0.00001 -0.00005 -0.00004 -0.00027 176 4ZZ 0.00002 0.00002 -0.00003 -0.00004 -0.00029 177 4XY 0.00001 0.00000 0.00001 0.00000 -0.00004 178 4XZ 0.00000 0.00000 0.00006 0.00005 -0.00013 179 4YZ 0.00000 0.00001 0.00001 0.00001 -0.00009 180 19 H 1S 0.00000 -0.00001 0.00001 0.00000 0.00003 181 2S 0.00000 -0.00003 0.00029 0.00016 0.00090 182 20 C 1S 0.00002 -0.00003 0.00005 0.00000 -0.65178 183 2S 0.00009 -0.00012 -0.00007 0.00010 -0.03381 184 2PX 0.00001 -0.00003 0.00014 -0.00012 -0.00021 185 2PY -0.00002 -0.00001 -0.00001 0.00008 -0.00050 186 2PZ 0.00002 0.00000 -0.00005 -0.00001 0.00011 187 3S -0.00047 0.00071 0.00115 -0.00131 0.01824 188 3PX -0.00024 0.00019 -0.00095 0.00091 -0.00061 189 3PY -0.00005 0.00024 0.00094 -0.00127 0.00574 190 3PZ -0.00007 0.00003 -0.00041 0.00045 -0.00197 191 4XX 0.00000 -0.00003 0.00013 -0.00005 0.00561 192 4YY 0.00001 -0.00004 0.00005 0.00000 0.00566 193 4ZZ 0.00003 -0.00006 0.00010 -0.00003 0.00561 194 4XY -0.00001 0.00001 0.00000 0.00001 0.00010 195 4XZ 0.00002 -0.00001 0.00002 -0.00005 -0.00007 196 4YZ 0.00000 0.00001 -0.00003 0.00001 -0.00003 197 21 H 1S 0.00002 0.00001 0.00009 -0.00015 0.00023 198 2S 0.00005 -0.00003 0.00043 -0.00048 0.00008 199 22 C 1S 0.00000 0.00001 0.00005 -0.00005 -0.00971 200 2S -0.00001 0.00004 0.00018 -0.00019 -0.00022 201 2PX -0.00001 0.00000 0.00000 0.00003 0.00003 202 2PY 0.00001 0.00001 -0.00002 -0.00008 -0.00008 203 2PZ 0.00000 -0.00001 -0.00001 0.00004 0.00014 204 3S 0.00013 -0.00020 -0.00229 0.00145 -0.00895 205 3PX 0.00005 -0.00014 -0.00099 0.00071 -0.00360 206 3PY 0.00007 -0.00008 -0.00037 0.00014 -0.00128 207 3PZ -0.00005 -0.00003 -0.00077 0.00048 -0.00279 208 4XX -0.00001 0.00000 0.00001 0.00001 0.00023 209 4YY -0.00001 0.00002 0.00004 -0.00004 0.00026 210 4ZZ -0.00001 0.00003 0.00003 -0.00004 0.00025 211 4XY 0.00000 -0.00001 0.00001 0.00000 -0.00002 212 4XZ -0.00001 0.00000 -0.00005 0.00006 0.00012 213 4YZ 0.00000 -0.00001 0.00001 -0.00001 -0.00007 214 23 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00004 215 2S -0.00002 -0.00003 -0.00026 0.00020 -0.00085 6 7 8 9 10 O O O O O Eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 1 1 C 1S 0.00001 -0.00169 -0.00169 0.00003 -0.00160 2 2S 0.00001 -0.00034 -0.00043 0.00008 -0.00047 3 2PX 0.00005 -0.00016 -0.00009 0.00004 0.00010 4 2PY -0.00005 -0.00008 -0.00009 -0.00002 -0.00005 5 2PZ 0.00000 -0.00006 -0.00008 -0.00002 0.00015 6 3S 0.00019 0.00261 0.00668 -0.00063 0.00314 7 3PX 0.00086 0.00109 0.00172 0.00050 -0.00231 8 3PY -0.00106 0.00138 0.00289 -0.00022 0.00277 9 3PZ 0.00029 0.00069 0.00147 0.00028 -0.00119 10 4XX -0.00005 -0.00024 -0.00027 -0.00003 -0.00021 11 4YY 0.00002 -0.00013 -0.00018 -0.00006 -0.00021 12 4ZZ 0.00000 -0.00017 -0.00025 0.00004 -0.00022 13 4XY 0.00000 -0.00006 -0.00009 0.00002 0.00007 14 4XZ 0.00000 -0.00011 -0.00012 0.00002 -0.00011 15 4YZ -0.00004 -0.00004 -0.00005 -0.00001 0.00008 16 2 C 1S -0.00025 -0.00037 0.00002 -0.00393 0.70292 17 2S -0.00081 -0.00016 0.00011 -0.00044 0.03553 18 2PX 0.00000 -0.00004 -0.00005 -0.00003 -0.00007 19 2PY -0.00004 -0.00001 0.00003 -0.00011 0.00000 20 2PZ -0.00003 -0.00006 -0.00002 -0.00018 0.00037 21 3S 0.00371 0.00018 -0.00288 0.00084 -0.01131 22 3PX -0.00059 -0.00006 -0.00073 0.00047 -0.00078 23 3PY -0.00038 -0.00016 -0.00155 0.00020 0.00111 24 3PZ 0.00106 0.00010 -0.00061 0.00084 -0.00172 25 4XX -0.00008 -0.00002 0.00003 -0.00012 -0.00641 26 4YY -0.00023 0.00001 0.00002 -0.00005 -0.00643 27 4ZZ -0.00018 -0.00004 0.00005 -0.00004 -0.00633 28 4XY 0.00004 -0.00002 -0.00002 -0.00008 -0.00001 29 4XZ -0.00018 0.00003 0.00000 -0.00001 0.00010 30 4YZ -0.00004 -0.00001 0.00001 -0.00001 0.00010 31 3 C 1S -0.00020 -0.00037 -0.00002 -0.00392 0.70126 32 2S -0.00064 -0.00016 -0.00011 -0.00044 0.03544 33 2PX 0.00000 -0.00004 0.00005 -0.00003 -0.00007 34 2PY 0.00006 0.00001 0.00003 0.00011 0.00000 35 2PZ -0.00002 -0.00006 0.00002 -0.00018 0.00037 36 3S 0.00257 0.00018 0.00288 0.00084 -0.01124 37 3PX -0.00050 -0.00006 0.00073 0.00047 -0.00077 38 3PY 0.00056 0.00016 -0.00155 -0.00020 -0.00112 39 3PZ 0.00066 0.00010 0.00061 0.00084 -0.00171 40 4XX -0.00007 -0.00002 -0.00003 -0.00012 -0.00640 41 4YY -0.00019 0.00001 -0.00002 -0.00005 -0.00642 42 4ZZ -0.00016 -0.00004 -0.00005 -0.00004 -0.00631 43 4XY -0.00005 0.00002 -0.00002 0.00008 0.00001 44 4XZ -0.00016 0.00003 0.00000 -0.00001 0.00010 45 4YZ 0.00004 0.00001 0.00001 0.00001 -0.00010 46 4 C 1S 0.00000 -0.00169 0.00169 0.00003 -0.00160 47 2S 0.00001 -0.00034 0.00043 0.00008 -0.00047 48 2PX 0.00003 -0.00016 0.00009 0.00004 0.00010 49 2PY 0.00004 0.00008 -0.00009 0.00002 0.00005 50 2PZ 0.00000 -0.00006 0.00008 -0.00002 0.00015 51 3S 0.00028 0.00262 -0.00668 -0.00063 0.00311 52 3PX 0.00070 0.00109 -0.00172 0.00050 -0.00230 53 3PY 0.00084 -0.00138 0.00289 0.00022 -0.00276 54 3PZ 0.00026 0.00069 -0.00147 0.00028 -0.00119 55 4XX -0.00002 -0.00024 0.00027 -0.00003 -0.00021 56 4YY 0.00004 -0.00013 0.00018 -0.00006 -0.00021 57 4ZZ 0.00000 -0.00017 0.00025 0.00004 -0.00022 58 4XY 0.00000 0.00006 -0.00009 -0.00002 -0.00007 59 4XZ 0.00000 -0.00011 0.00012 0.00002 -0.00011 60 4YZ 0.00004 0.00004 -0.00005 0.00001 -0.00008 61 5 C 1S 0.00015 0.70205 -0.70201 -0.00013 0.00031 62 2S 0.00006 0.03488 -0.03583 0.00014 -0.00015 63 2PX -0.00005 -0.00019 0.00019 -0.00004 0.00011 64 2PY 0.00000 0.00011 0.00043 -0.00002 -0.00002 65 2PZ 0.00000 -0.00002 0.00013 0.00001 0.00005 66 3S -0.00057 -0.00760 0.01887 -0.00053 0.00059 67 3PX 0.00007 0.00096 -0.00354 0.00023 -0.00001 68 3PY -0.00030 -0.00069 -0.00330 -0.00005 0.00068 69 3PZ 0.00000 0.00053 -0.00271 0.00001 0.00001 70 4XX 0.00003 -0.00679 0.00654 0.00005 -0.00004 71 4YY 0.00001 -0.00666 0.00619 0.00004 0.00003 72 4ZZ 0.00005 -0.00679 0.00658 0.00009 -0.00009 73 4XY 0.00001 0.00004 0.00000 0.00000 -0.00002 74 4XZ 0.00000 0.00004 -0.00006 -0.00001 0.00003 75 4YZ 0.00002 0.00003 0.00001 0.00001 -0.00004 76 6 C 1S 0.00017 0.70164 0.70242 -0.00013 0.00031 77 2S 0.00007 0.03485 0.03585 0.00014 -0.00014 78 2PX -0.00005 -0.00019 -0.00019 -0.00004 0.00011 79 2PY 0.00000 -0.00011 0.00043 0.00002 0.00002 80 2PZ 0.00000 -0.00002 -0.00013 0.00001 0.00005 81 3S -0.00049 -0.00759 -0.01888 -0.00053 0.00057 82 3PX 0.00008 0.00096 0.00354 0.00023 0.00000 83 3PY 0.00043 0.00069 -0.00330 0.00005 -0.00069 84 3PZ 0.00002 0.00053 0.00271 0.00001 0.00001 85 4XX 0.00004 -0.00678 -0.00654 0.00005 -0.00004 86 4YY 0.00001 -0.00665 -0.00619 0.00004 0.00003 87 4ZZ 0.00006 -0.00679 -0.00658 0.00009 -0.00009 88 4XY -0.00001 -0.00004 0.00000 0.00000 0.00002 89 4XZ 0.00000 0.00004 0.00006 -0.00001 0.00003 90 4YZ -0.00003 -0.00003 0.00001 -0.00001 0.00004 91 7 H 1S -0.00014 -0.00001 -0.00004 0.00005 -0.00016 92 2S -0.00037 0.00005 -0.00021 0.00050 0.00152 93 8 H 1S -0.00011 -0.00001 0.00004 0.00005 -0.00016 94 2S -0.00041 0.00005 0.00021 0.00050 0.00152 95 9 H 1S 0.00004 -0.00029 0.00032 0.00002 -0.00008 96 2S 0.00005 0.00125 -0.00029 -0.00002 -0.00001 97 10 H 1S 0.00004 -0.00029 -0.00032 0.00002 -0.00008 98 2S 0.00006 0.00125 0.00029 -0.00002 -0.00001 99 11 O 1S 0.00006 -0.00003 -0.00001 0.00000 -0.00010 100 2S 0.00026 -0.00017 0.00000 0.00000 -0.00046 101 2PX -0.00001 0.00001 -0.00002 0.00000 0.00001 102 2PY -0.00003 0.00000 0.00002 -0.00001 0.00003 103 2PZ -0.00001 -0.00001 -0.00003 0.00002 -0.00001 104 3S -0.00147 0.00077 -0.00004 0.00003 0.00252 105 3PX 0.00000 -0.00015 0.00030 -0.00009 0.00015 106 3PY 0.00043 -0.00019 -0.00021 -0.00004 -0.00071 107 3PZ -0.00006 0.00002 0.00026 -0.00009 0.00023 108 4XX 0.00018 -0.00008 -0.00006 0.00000 -0.00029 109 4YY 0.00013 -0.00004 -0.00002 0.00002 -0.00016 110 4ZZ 0.00020 -0.00010 -0.00002 0.00000 -0.00033 111 4XY 0.00000 0.00001 -0.00004 0.00002 0.00000 112 4XZ 0.00000 0.00004 -0.00003 0.00000 0.00005 113 4YZ 0.00002 -0.00003 -0.00003 0.00001 -0.00004 114 12 O 1S 0.00007 -0.00003 0.00001 0.00000 -0.00010 115 2S 0.00030 -0.00017 0.00000 0.00000 -0.00046 116 2PX -0.00001 0.00001 0.00002 0.00000 0.00001 117 2PY 0.00003 0.00000 0.00002 0.00001 -0.00003 118 2PZ -0.00001 -0.00001 0.00003 0.00002 -0.00001 119 3S -0.00170 0.00077 0.00004 0.00003 0.00252 120 3PX -0.00001 -0.00015 -0.00030 -0.00009 0.00015 121 3PY -0.00048 0.00019 -0.00021 0.00004 0.00071 122 3PZ -0.00007 0.00002 -0.00026 -0.00009 0.00023 123 4XX 0.00020 -0.00008 0.00006 0.00000 -0.00029 124 4YY 0.00015 -0.00004 0.00002 0.00002 -0.00016 125 4ZZ 0.00023 -0.00010 0.00002 0.00000 -0.00033 126 4XY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 127 4XZ 0.00000 0.00004 0.00003 0.00000 0.00005 128 4YZ -0.00002 0.00003 -0.00003 -0.00001 0.00004 129 13 C 1S 0.01236 0.00028 0.00000 0.99297 0.00536 130 2S 0.00040 0.00016 0.00000 0.05060 -0.00015 131 2PX 0.00009 0.00007 0.00000 -0.00019 -0.00014 132 2PY -0.00002 0.00000 0.00005 0.00000 0.00000 133 2PZ -0.00005 0.00009 0.00000 -0.00027 0.00032 134 3S 0.00734 -0.00120 0.00000 -0.02055 0.00030 135 3PX -0.00134 -0.00110 0.00000 0.00089 0.00120 136 3PY -0.00022 0.00000 -0.00038 0.00000 0.00000 137 3PZ -0.00228 -0.00095 0.00000 0.00195 -0.00087 138 4XX -0.00020 0.00002 0.00000 -0.00875 -0.00020 139 4YY -0.00055 0.00012 0.00000 -0.00899 -0.00019 140 4ZZ -0.00027 0.00012 0.00000 -0.00889 -0.00020 141 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 142 4XZ -0.00015 0.00003 0.00000 0.00000 -0.00005 143 4YZ -0.00001 0.00000 0.00003 0.00000 0.00000 144 14 H 1S -0.00020 -0.00024 0.00000 -0.00004 -0.00012 145 2S 0.00029 0.00229 0.00000 0.00297 -0.00058 146 15 H 1S -0.00035 0.00007 0.00000 0.00011 0.00007 147 2S 0.00019 0.00017 0.00000 0.00270 0.00094 148 16 C 1S 0.65152 -0.00013 0.00008 -0.00891 -0.00006 149 2S 0.03270 0.00008 -0.00003 -0.00048 -0.00060 150 2PX 0.00001 0.00000 -0.00001 -0.00001 -0.00002 151 2PY -0.00032 -0.00002 -0.00002 -0.00002 0.00015 152 2PZ -0.00018 -0.00001 0.00001 -0.00005 0.00004 153 3S -0.01296 -0.00056 0.00026 0.00441 0.00246 154 3PX 0.00041 0.00006 0.00013 0.00085 0.00031 155 3PY 0.00231 0.00037 0.00015 -0.00131 -0.00063 156 3PZ 0.00058 0.00005 0.00021 0.00170 -0.00098 157 4XX -0.00588 0.00002 -0.00003 -0.00003 -0.00009 158 4YY -0.00554 0.00001 -0.00002 -0.00016 -0.00029 159 4ZZ -0.00588 0.00004 -0.00002 -0.00011 -0.00009 160 4XY 0.00005 0.00000 0.00001 0.00005 -0.00001 161 4XZ 0.00012 0.00001 0.00001 -0.00005 -0.00014 162 4YZ 0.00013 0.00003 -0.00002 0.00014 0.00002 163 17 H 1S -0.00025 -0.00002 -0.00004 -0.00017 -0.00005 164 2S 0.00122 -0.00006 -0.00017 -0.00025 0.00006 165 18 C 1S 0.01008 0.00006 -0.00003 -0.00193 -0.00260 166 2S 0.00015 0.00003 -0.00002 -0.00038 -0.00016 167 2PX -0.00003 0.00001 -0.00001 -0.00003 -0.00012 168 2PY -0.00001 0.00000 0.00000 0.00002 0.00003 169 2PZ -0.00008 0.00002 0.00001 -0.00004 -0.00002 170 3S 0.00348 0.00010 0.00023 0.00051 -0.00066 171 3PX 0.00144 0.00005 0.00012 0.00041 -0.00033 172 3PY 0.00030 0.00000 0.00000 -0.00008 -0.00014 173 3PZ 0.00102 -0.00002 -0.00002 0.00039 -0.00017 174 4XX -0.00017 0.00002 0.00000 -0.00001 -0.00007 175 4YY -0.00012 0.00001 -0.00001 0.00002 -0.00005 176 4ZZ -0.00023 0.00000 -0.00001 0.00005 -0.00003 177 4XY -0.00013 -0.00001 0.00000 0.00001 0.00004 178 4XZ -0.00006 -0.00001 0.00000 0.00012 -0.00004 179 4YZ -0.00007 0.00000 0.00000 -0.00006 0.00006 180 19 H 1S -0.00010 0.00000 -0.00001 -0.00002 0.00008 181 2S 0.00029 -0.00001 0.00000 0.00032 -0.00014 182 20 C 1S 0.74922 -0.00013 -0.00008 -0.00891 -0.00007 183 2S 0.03776 0.00008 0.00003 -0.00048 -0.00060 184 2PX 0.00004 0.00000 0.00001 -0.00001 -0.00002 185 2PY 0.00039 0.00002 -0.00002 0.00002 -0.00015 186 2PZ -0.00020 -0.00001 -0.00001 -0.00005 0.00004 187 3S -0.01564 -0.00056 -0.00026 0.00441 0.00248 188 3PX 0.00050 0.00006 -0.00013 0.00085 0.00031 189 3PY -0.00313 -0.00037 0.00015 0.00131 0.00063 190 3PZ 0.00086 0.00005 -0.00021 0.00170 -0.00099 191 4XX -0.00672 0.00002 0.00003 -0.00003 -0.00009 192 4YY -0.00639 0.00001 0.00002 -0.00016 -0.00029 193 4ZZ -0.00672 0.00004 0.00002 -0.00011 -0.00009 194 4XY -0.00006 0.00000 0.00001 -0.00005 0.00002 195 4XZ 0.00013 0.00001 -0.00001 -0.00005 -0.00014 196 4YZ -0.00013 -0.00003 -0.00002 -0.00014 -0.00002 197 21 H 1S -0.00029 -0.00002 0.00004 -0.00017 -0.00005 198 2S 0.00122 -0.00006 0.00017 -0.00025 0.00006 199 22 C 1S 0.01154 0.00006 0.00003 -0.00193 -0.00260 200 2S 0.00018 0.00003 0.00002 -0.00038 -0.00016 201 2PX -0.00003 0.00001 0.00001 -0.00003 -0.00012 202 2PY 0.00002 0.00000 0.00000 -0.00002 -0.00003 203 2PZ -0.00010 0.00002 -0.00001 -0.00004 -0.00002 204 3S 0.00476 0.00010 -0.00023 0.00051 -0.00067 205 3PX 0.00196 0.00005 -0.00012 0.00041 -0.00033 206 3PY -0.00012 0.00000 0.00000 0.00008 0.00013 207 3PZ 0.00142 -0.00002 0.00002 0.00039 -0.00017 208 4XX -0.00020 0.00002 0.00000 -0.00001 -0.00007 209 4YY -0.00016 0.00001 0.00001 0.00002 -0.00005 210 4ZZ -0.00027 0.00000 0.00001 0.00005 -0.00003 211 4XY 0.00014 0.00001 0.00000 -0.00001 -0.00004 212 4XZ -0.00007 -0.00001 0.00000 0.00012 -0.00004 213 4YZ 0.00008 0.00000 0.00000 0.00006 -0.00006 214 23 H 1S -0.00009 0.00000 0.00001 -0.00002 0.00008 215 2S 0.00041 -0.00001 0.00000 0.00032 -0.00014 11 12 13 14 15 O O O O O Eigenvalues -- -10.20748 -10.20657 -10.20603 -1.03518 -1.03315 1 1 C 1S 0.00162 -0.00002 0.00002 -0.08685 0.08496 2 2S 0.00067 -0.00017 0.00025 0.16772 -0.16222 3 2PX 0.00001 -0.00004 0.00002 0.01154 -0.01158 4 2PY 0.00003 -0.00001 -0.00001 -0.11744 0.12522 5 2PZ -0.00009 0.00000 0.00002 -0.00757 0.00792 6 3S -0.00897 0.00123 -0.00331 0.05847 -0.05171 7 3PX 0.00380 -0.00038 0.00143 -0.00503 0.00442 8 3PY -0.00607 0.00091 -0.00133 0.04310 -0.05924 9 3PZ 0.00155 -0.00040 0.00089 0.00212 -0.00406 10 4XX 0.00017 -0.00002 0.00001 -0.01293 0.01339 11 4YY 0.00015 -0.00001 -0.00003 0.01478 -0.01344 12 4ZZ 0.00025 -0.00002 0.00005 -0.01346 0.01381 13 4XY -0.00004 -0.00003 0.00005 -0.00286 0.00285 14 4XZ 0.00010 0.00005 -0.00006 0.00051 -0.00024 15 4YZ -0.00011 -0.00002 0.00002 0.00230 -0.00222 16 2 C 1S -0.70167 0.00253 -0.00024 -0.01775 0.01153 17 2S -0.03681 0.00006 -0.00010 0.03550 -0.02225 18 2PX 0.00004 0.00021 -0.00021 0.01536 -0.01148 19 2PY -0.00025 -0.00004 0.00001 -0.00872 0.01797 20 2PZ -0.00044 -0.00003 -0.00004 0.00835 -0.00632 21 3S 0.02876 -0.00060 0.00154 0.00707 0.02948 22 3PX 0.00366 -0.00113 0.00302 -0.00694 0.00414 23 3PY 0.00485 0.00036 -0.00113 -0.01020 0.02638 24 3PZ 0.00556 -0.00027 0.00172 -0.00724 0.00841 25 4XX 0.00618 -0.00012 0.00007 0.00121 -0.00160 26 4YY 0.00574 -0.00009 0.00002 0.00242 -0.00133 27 4ZZ 0.00596 -0.00015 0.00002 0.00000 0.00002 28 4XY -0.00001 0.00007 0.00001 -0.00317 0.00351 29 4XZ -0.00003 -0.00006 0.00005 0.00197 -0.00195 30 4YZ 0.00004 0.00005 -0.00007 -0.00133 0.00182 31 3 C 1S 0.70332 0.00253 0.00024 -0.01775 -0.01153 32 2S 0.03690 0.00006 0.00010 0.03550 0.02225 33 2PX -0.00004 0.00021 0.00021 0.01536 0.01148 34 2PY -0.00025 0.00004 0.00001 0.00872 0.01797 35 2PZ 0.00044 -0.00003 0.00004 0.00835 0.00632 36 3S -0.02879 -0.00060 -0.00154 0.00706 -0.02948 37 3PX -0.00366 -0.00113 -0.00302 -0.00694 -0.00414 38 3PY 0.00484 -0.00036 -0.00113 0.01021 0.02639 39 3PZ -0.00556 -0.00027 -0.00172 -0.00724 -0.00841 40 4XX -0.00619 -0.00012 -0.00007 0.00121 0.00160 41 4YY -0.00575 -0.00009 -0.00002 0.00242 0.00133 42 4ZZ -0.00598 -0.00015 -0.00002 0.00000 -0.00002 43 4XY -0.00001 -0.00007 0.00001 0.00317 0.00351 44 4XZ 0.00003 -0.00006 -0.00005 0.00197 0.00195 45 4YZ 0.00004 -0.00005 -0.00007 0.00133 0.00182 46 4 C 1S -0.00163 -0.00002 -0.00002 -0.08684 -0.08497 47 2S -0.00067 -0.00017 -0.00025 0.16771 0.16223 48 2PX -0.00001 -0.00004 -0.00002 0.01155 0.01159 49 2PY 0.00003 0.00001 -0.00001 0.11743 0.12522 50 2PZ 0.00009 0.00000 -0.00002 -0.00757 -0.00793 51 3S 0.00898 0.00123 0.00331 0.05848 0.05171 52 3PX -0.00380 -0.00038 -0.00143 -0.00504 -0.00443 53 3PY -0.00608 -0.00091 -0.00133 -0.04310 -0.05924 54 3PZ -0.00155 -0.00040 -0.00089 0.00212 0.00406 55 4XX -0.00017 -0.00002 -0.00001 -0.01293 -0.01339 56 4YY -0.00015 -0.00001 0.00003 0.01478 0.01344 57 4ZZ -0.00025 -0.00002 -0.00005 -0.01345 -0.01381 58 4XY -0.00004 0.00003 0.00005 0.00286 0.00286 59 4XZ -0.00010 0.00005 0.00006 0.00051 0.00024 60 4YZ -0.00011 0.00002 0.00002 -0.00230 -0.00222 61 5 C 1S 0.00005 -0.00004 -0.00001 -0.01932 -0.01206 62 2S 0.00020 0.00005 0.00008 0.03820 0.02277 63 2PX 0.00005 0.00000 0.00001 -0.01373 -0.01001 64 2PY -0.00005 -0.00005 -0.00001 0.00873 0.01945 65 2PZ 0.00005 0.00001 0.00000 -0.01172 -0.00861 66 3S -0.00591 -0.00018 -0.00157 0.01512 -0.03092 67 3PX 0.00182 0.00021 0.00044 0.00875 0.00879 68 3PY 0.00389 0.00022 0.00127 0.01374 0.02907 69 3PZ 0.00106 0.00015 0.00031 0.00592 0.00429 70 4XX 0.00002 0.00001 0.00000 0.00075 0.00093 71 4YY 0.00000 0.00002 -0.00001 0.00246 0.00160 72 4ZZ 0.00004 0.00001 0.00001 0.00005 0.00032 73 4XY 0.00001 0.00000 0.00000 -0.00243 -0.00305 74 4XZ -0.00002 -0.00001 -0.00001 0.00231 0.00232 75 4YZ -0.00003 0.00001 -0.00001 -0.00213 -0.00254 76 6 C 1S -0.00005 -0.00004 0.00001 -0.01932 0.01206 77 2S -0.00020 0.00005 -0.00008 0.03820 -0.02277 78 2PX -0.00005 0.00000 -0.00001 -0.01373 0.01001 79 2PY -0.00005 0.00005 -0.00001 -0.00873 0.01945 80 2PZ -0.00005 0.00001 0.00000 -0.01172 0.00861 81 3S 0.00591 -0.00018 0.00157 0.01512 0.03092 82 3PX -0.00182 0.00021 -0.00044 0.00875 -0.00878 83 3PY 0.00389 -0.00022 0.00127 -0.01374 0.02907 84 3PZ -0.00106 0.00015 -0.00031 0.00592 -0.00429 85 4XX -0.00002 0.00001 0.00000 0.00075 -0.00093 86 4YY 0.00000 0.00002 0.00001 0.00246 -0.00160 87 4ZZ -0.00004 0.00001 -0.00001 0.00005 -0.00032 88 4XY 0.00001 0.00000 0.00000 0.00243 -0.00305 89 4XZ 0.00002 -0.00001 0.00001 0.00231 -0.00232 90 4YZ -0.00003 -0.00001 -0.00001 0.00213 -0.00254 91 7 H 1S 0.00003 -0.00015 0.00031 0.00614 -0.00517 92 2S -0.00039 0.00001 0.00031 -0.00390 0.00278 93 8 H 1S -0.00003 -0.00015 -0.00031 0.00614 0.00517 94 2S 0.00039 0.00001 -0.00031 -0.00390 -0.00278 95 9 H 1S -0.00015 -0.00003 -0.00005 0.00624 0.00524 96 2S -0.00083 -0.00009 -0.00027 -0.00678 -0.00367 97 10 H 1S 0.00015 -0.00003 0.00005 0.00624 -0.00524 98 2S 0.00083 -0.00009 0.00027 -0.00678 0.00367 99 11 O 1S -0.00008 -0.00002 -0.00001 -0.13488 -0.13757 100 2S -0.00037 -0.00007 -0.00003 0.29004 0.29284 101 2PX -0.00004 0.00000 -0.00001 -0.00986 -0.00997 102 2PY 0.00001 0.00000 0.00000 -0.11107 -0.11240 103 2PZ -0.00001 -0.00002 -0.00001 0.00816 0.00824 104 3S 0.00257 0.00049 0.00018 0.29524 0.31634 105 3PX 0.00050 0.00002 0.00016 -0.00384 -0.00481 106 3PY -0.00038 -0.00007 0.00008 -0.04462 -0.04959 107 3PZ 0.00033 0.00011 0.00013 0.00354 0.00389 108 4XX -0.00019 -0.00005 -0.00001 -0.00773 -0.00903 109 4YY -0.00018 -0.00005 -0.00005 0.00643 0.00597 110 4ZZ -0.00022 -0.00004 -0.00002 -0.00669 -0.00794 111 4XY -0.00006 0.00000 -0.00002 0.00129 0.00144 112 4XZ 0.00003 0.00000 0.00001 -0.00175 -0.00189 113 4YZ -0.00006 -0.00001 -0.00002 -0.00099 -0.00104 114 12 O 1S 0.00007 -0.00002 0.00001 -0.13489 0.13756 115 2S 0.00036 -0.00007 0.00003 0.29006 -0.29282 116 2PX 0.00004 0.00000 0.00001 -0.00985 0.00996 117 2PY 0.00001 0.00000 0.00000 0.11108 -0.11239 118 2PZ 0.00001 -0.00002 0.00001 0.00816 -0.00824 119 3S -0.00256 0.00049 -0.00018 0.29525 -0.31632 120 3PX -0.00050 0.00002 -0.00016 -0.00383 0.00480 121 3PY -0.00038 0.00007 0.00008 0.04462 -0.04959 122 3PZ -0.00033 0.00011 -0.00013 0.00354 -0.00389 123 4XX 0.00018 -0.00005 0.00001 -0.00773 0.00903 124 4YY 0.00018 -0.00005 0.00005 0.00643 -0.00597 125 4ZZ 0.00021 -0.00004 0.00002 -0.00669 0.00794 126 4XY -0.00006 0.00000 -0.00002 -0.00128 0.00144 127 4XZ -0.00003 0.00000 -0.00001 -0.00175 0.00189 128 4YZ -0.00006 0.00001 -0.00002 0.00099 -0.00104 129 13 C 1S 0.00000 0.00247 0.00000 -0.00183 0.00000 130 2S 0.00000 -0.00019 0.00000 0.00443 0.00000 131 2PX 0.00000 0.00010 0.00000 0.00112 0.00000 132 2PY -0.00030 0.00000 -0.00014 0.00000 0.00120 133 2PZ 0.00000 -0.00004 0.00000 -0.00136 0.00000 134 3S 0.00000 0.00078 0.00000 -0.00714 0.00000 135 3PX 0.00000 -0.00109 0.00000 -0.00113 0.00000 136 3PY -0.00107 0.00000 -0.00027 0.00000 -0.00372 137 3PZ 0.00000 -0.00047 0.00000 0.00392 0.00000 138 4XX 0.00000 0.00001 0.00000 0.00025 0.00000 139 4YY 0.00000 -0.00003 0.00000 0.00006 0.00000 140 4ZZ 0.00000 0.00007 0.00000 0.00012 0.00000 141 4XY 0.00002 0.00000 0.00002 0.00000 -0.00004 142 4XZ 0.00000 0.00010 0.00000 -0.00018 0.00000 143 4YZ 0.00007 0.00000 -0.00003 0.00000 0.00010 144 14 H 1S 0.00000 0.00002 0.00000 0.00238 0.00000 145 2S 0.00000 0.00071 0.00000 -0.00008 0.00000 146 15 H 1S 0.00000 -0.00019 0.00000 0.00048 0.00000 147 2S 0.00000 -0.00010 0.00000 -0.00089 0.00000 148 16 C 1S -0.00016 -0.01105 -0.01072 -0.00251 -0.00132 149 2S -0.00125 -0.00064 -0.00065 0.00349 0.00167 150 2PX 0.00001 0.00017 0.00008 0.00103 0.00103 151 2PY 0.00016 0.00002 0.00010 -0.00029 0.00042 152 2PZ -0.00007 0.00004 -0.00002 -0.00046 -0.00035 153 3S 0.00659 0.00196 0.00549 0.00685 0.00122 154 3PX 0.00071 -0.00090 -0.00163 0.00278 0.00388 155 3PY -0.00298 -0.00001 -0.00172 -0.00600 -0.00151 156 3PZ -0.00133 -0.00065 -0.00084 -0.00012 0.00089 157 4XX -0.00009 -0.00002 -0.00010 -0.00007 0.00001 158 4YY -0.00022 0.00010 -0.00006 -0.00005 -0.00008 159 4ZZ -0.00023 0.00003 -0.00003 -0.00041 -0.00013 160 4XY -0.00010 -0.00003 -0.00004 -0.00007 -0.00006 161 4XZ -0.00015 -0.00008 -0.00014 0.00000 -0.00020 162 4YZ 0.00009 0.00003 -0.00007 -0.00009 -0.00003 163 17 H 1S -0.00007 -0.00007 0.00001 0.00130 0.00063 164 2S 0.00056 -0.00001 0.00019 0.00490 0.00389 165 18 C 1S -0.00024 0.70172 0.70224 -0.00095 -0.00032 166 2S 0.00002 0.03491 0.03574 0.00239 -0.00006 167 2PX -0.00008 0.00029 0.00032 0.00110 0.00029 168 2PY 0.00000 0.00007 -0.00031 -0.00045 0.00030 169 2PZ -0.00005 0.00003 0.00009 0.00033 -0.00003 170 3S -0.00332 -0.00727 -0.01875 -0.00027 0.00536 171 3PX -0.00160 -0.00112 -0.00331 -0.00189 0.00202 172 3PY 0.00090 -0.00031 0.00431 0.00156 -0.00165 173 3PZ -0.00088 -0.00054 -0.00207 -0.00041 0.00247 174 4XX -0.00004 -0.00666 -0.00640 0.00000 -0.00004 175 4YY -0.00005 -0.00675 -0.00613 0.00016 0.00007 176 4ZZ 0.00001 -0.00665 -0.00638 0.00014 -0.00006 177 4XY 0.00000 -0.00007 0.00002 0.00005 0.00006 178 4XZ -0.00002 0.00011 0.00015 0.00008 0.00012 179 4YZ 0.00005 -0.00005 -0.00006 0.00007 0.00004 180 19 H 1S -0.00001 -0.00038 -0.00033 0.00012 0.00017 181 2S -0.00052 0.00114 0.00034 -0.00080 0.00121 182 20 C 1S 0.00016 -0.01105 0.01072 -0.00251 0.00132 183 2S 0.00125 -0.00064 0.00065 0.00349 -0.00167 184 2PX -0.00001 0.00017 -0.00008 0.00103 -0.00103 185 2PY 0.00016 -0.00002 0.00010 0.00029 0.00042 186 2PZ 0.00007 0.00004 0.00002 -0.00046 0.00035 187 3S -0.00659 0.00197 -0.00549 0.00685 -0.00122 188 3PX -0.00071 -0.00090 0.00163 0.00279 -0.00388 189 3PY -0.00298 0.00001 -0.00172 0.00600 -0.00151 190 3PZ 0.00133 -0.00065 0.00084 -0.00012 -0.00089 191 4XX 0.00009 -0.00002 0.00010 -0.00007 -0.00001 192 4YY 0.00022 0.00010 0.00006 -0.00005 0.00008 193 4ZZ 0.00023 0.00003 0.00003 -0.00041 0.00013 194 4XY -0.00010 0.00003 -0.00004 0.00007 -0.00006 195 4XZ 0.00015 -0.00008 0.00014 0.00000 0.00020 196 4YZ 0.00009 -0.00003 -0.00007 0.00009 -0.00003 197 21 H 1S 0.00007 -0.00007 -0.00001 0.00130 -0.00063 198 2S -0.00056 -0.00001 -0.00019 0.00490 -0.00388 199 22 C 1S 0.00023 0.70193 -0.70203 -0.00095 0.00032 200 2S -0.00002 0.03492 -0.03573 0.00239 0.00006 201 2PX 0.00008 0.00029 -0.00032 0.00110 -0.00029 202 2PY 0.00000 -0.00007 -0.00031 0.00045 0.00030 203 2PZ 0.00005 0.00003 -0.00009 0.00033 0.00003 204 3S 0.00332 -0.00728 0.01874 -0.00026 -0.00536 205 3PX 0.00160 -0.00112 0.00331 -0.00189 -0.00202 206 3PY 0.00090 0.00031 0.00431 -0.00156 -0.00165 207 3PZ 0.00088 -0.00054 0.00207 -0.00041 -0.00247 208 4XX 0.00004 -0.00666 0.00640 0.00000 0.00004 209 4YY 0.00005 -0.00676 0.00613 0.00016 -0.00007 210 4ZZ -0.00001 -0.00665 0.00637 0.00014 0.00006 211 4XY 0.00000 0.00007 0.00002 -0.00005 0.00006 212 4XZ 0.00001 0.00011 -0.00015 0.00008 -0.00012 213 4YZ 0.00005 0.00005 -0.00006 -0.00007 0.00004 214 23 H 1S 0.00001 -0.00038 0.00033 0.00012 -0.00017 215 2S 0.00052 0.00114 -0.00034 -0.00080 -0.00121 16 17 18 19 20 O O O O O Eigenvalues -- -0.88726 -0.83576 -0.76865 -0.72794 -0.72487 1 1 C 1S -0.00832 -0.04874 -0.00986 0.00378 -0.02564 2 2S 0.01648 0.09553 0.02111 -0.00811 0.05470 3 2PX -0.01122 0.00288 -0.08833 0.00283 -0.02489 4 2PY 0.03066 0.12629 0.01725 -0.00756 0.04646 5 2PZ -0.00077 0.01460 -0.06086 0.00890 -0.00391 6 3S 0.00867 0.06341 0.01072 -0.00495 0.03482 7 3PX -0.00113 -0.00063 -0.00503 0.00040 -0.00002 8 3PY 0.00281 0.03400 -0.00136 -0.00718 -0.00458 9 3PZ 0.00092 0.00337 -0.00464 0.00362 0.00047 10 4XX 0.00190 0.00391 0.00065 -0.00005 0.00254 11 4YY -0.00168 -0.00573 -0.00104 0.00016 -0.00433 12 4ZZ 0.00039 0.00014 -0.00055 0.00005 0.00014 13 4XY -0.00059 0.00211 -0.00807 0.00032 -0.00034 14 4XZ 0.00132 0.00711 0.00060 -0.00110 0.00255 15 4YZ -0.00040 0.00064 -0.00586 0.00067 -0.00058 16 2 C 1S -0.03484 -0.07667 -0.11865 0.01720 -0.03679 17 2S 0.06605 0.14438 0.22872 -0.03511 0.06797 18 2PX -0.00549 0.03796 0.01049 -0.00265 0.00353 19 2PY 0.01720 0.03926 0.06057 -0.00888 -0.04136 20 2PZ 0.01064 0.01635 -0.00876 0.01422 0.01173 21 3S 0.04477 0.10421 0.19340 -0.02393 0.09436 22 3PX 0.00040 0.00345 0.00067 0.00160 -0.00005 23 3PY 0.00220 0.00448 0.00283 -0.00036 0.00337 24 3PZ 0.00258 0.00449 0.00064 0.00732 0.01120 25 4XX -0.00089 -0.00302 -0.00777 -0.00004 0.00058 26 4YY 0.00070 0.00153 0.00518 -0.00119 -0.00436 27 4ZZ -0.00115 -0.00429 -0.00587 0.00182 -0.00015 28 4XY -0.00011 0.00065 0.00029 -0.00033 -0.00009 29 4XZ 0.00065 0.00518 0.00452 -0.00169 0.00200 30 4YZ 0.00088 0.00113 0.00212 -0.00018 -0.00008 31 3 C 1S -0.03484 -0.07667 -0.11865 0.01718 0.03679 32 2S 0.06605 0.14438 0.22872 -0.03508 -0.06798 33 2PX -0.00549 0.03796 0.01048 -0.00264 -0.00353 34 2PY -0.01720 -0.03926 -0.06057 0.00890 -0.04136 35 2PZ 0.01064 0.01635 -0.00876 0.01422 -0.01173 36 3S 0.04477 0.10421 0.19340 -0.02388 -0.09436 37 3PX 0.00040 0.00345 0.00067 0.00160 0.00006 38 3PY -0.00220 -0.00448 -0.00283 0.00036 0.00337 39 3PZ 0.00258 0.00450 0.00064 0.00733 -0.01120 40 4XX -0.00089 -0.00302 -0.00777 -0.00004 -0.00058 41 4YY 0.00070 0.00153 0.00518 -0.00120 0.00436 42 4ZZ -0.00116 -0.00429 -0.00587 0.00182 0.00015 43 4XY 0.00011 -0.00065 -0.00029 0.00033 -0.00009 44 4XZ 0.00065 0.00518 0.00452 -0.00169 -0.00201 45 4YZ -0.00088 -0.00113 -0.00212 0.00018 -0.00008 46 4 C 1S -0.00832 -0.04874 -0.00986 0.00377 0.02564 47 2S 0.01648 0.09554 0.02111 -0.00808 -0.05470 48 2PX -0.01122 0.00287 -0.08833 0.00282 0.02489 49 2PY -0.03066 -0.12629 -0.01724 0.00753 0.04645 50 2PZ -0.00077 0.01460 -0.06086 0.00890 0.00391 51 3S 0.00867 0.06341 0.01072 -0.00493 -0.03482 52 3PX -0.00113 -0.00063 -0.00503 0.00040 0.00002 53 3PY -0.00281 -0.03400 0.00136 0.00718 -0.00458 54 3PZ 0.00092 0.00337 -0.00464 0.00362 -0.00047 55 4XX 0.00190 0.00391 0.00065 -0.00005 -0.00254 56 4YY -0.00168 -0.00573 -0.00104 0.00016 0.00433 57 4ZZ 0.00039 0.00014 -0.00055 0.00005 -0.00014 58 4XY 0.00059 -0.00211 0.00807 -0.00032 -0.00034 59 4XZ 0.00132 0.00711 0.00061 -0.00110 -0.00255 60 4YZ 0.00040 -0.00064 0.00586 -0.00067 -0.00058 61 5 C 1S -0.01279 -0.11207 0.10251 -0.00040 0.01306 62 2S 0.02327 0.21580 -0.20135 -0.00063 -0.02470 63 2PX -0.00634 -0.02979 -0.01540 0.00025 0.01136 64 2PY -0.00778 -0.06609 0.06480 0.00009 -0.01525 65 2PZ -0.00377 -0.02218 -0.01014 0.00381 0.00751 66 3S 0.01687 0.14606 -0.15920 0.00352 -0.04010 67 3PX -0.00273 -0.00295 -0.00602 -0.00239 0.00694 68 3PY -0.00172 -0.00509 -0.00086 -0.00106 0.00994 69 3PZ -0.00054 -0.00075 -0.00475 0.00144 0.00261 70 4XX -0.00025 -0.00388 0.00589 0.00003 -0.00105 71 4YY 0.00002 0.00380 -0.00577 -0.00019 0.00165 72 4ZZ -0.00109 -0.00740 0.00746 -0.00048 0.00030 73 4XY 0.00023 0.00156 -0.00157 0.00010 0.00071 74 4XZ 0.00089 0.00661 -0.00331 -0.00040 -0.00185 75 4YZ 0.00015 0.00110 -0.00104 -0.00008 0.00040 76 6 C 1S -0.01279 -0.11207 0.10251 -0.00040 -0.01306 77 2S 0.02327 0.21580 -0.20135 -0.00064 0.02469 78 2PX -0.00634 -0.02978 -0.01540 0.00025 -0.01137 79 2PY 0.00778 0.06609 -0.06480 -0.00008 -0.01525 80 2PZ -0.00377 -0.02218 -0.01015 0.00382 -0.00751 81 3S 0.01687 0.14606 -0.15920 0.00350 0.04009 82 3PX -0.00273 -0.00295 -0.00602 -0.00238 -0.00694 83 3PY 0.00172 0.00509 0.00086 0.00106 0.00994 84 3PZ -0.00054 -0.00075 -0.00475 0.00144 -0.00261 85 4XX -0.00025 -0.00388 0.00589 0.00003 0.00105 86 4YY 0.00002 0.00380 -0.00577 -0.00019 -0.00165 87 4ZZ -0.00109 -0.00740 0.00746 -0.00048 -0.00030 88 4XY -0.00023 -0.00156 0.00157 -0.00010 0.00071 89 4XZ 0.00089 0.00661 -0.00331 -0.00041 0.00185 90 4YZ -0.00015 -0.00110 0.00104 0.00008 0.00040 91 7 H 1S 0.01611 0.02868 0.06521 -0.01500 0.02997 92 2S 0.00142 0.00183 0.01038 -0.00336 0.00995 93 8 H 1S 0.01611 0.02868 0.06521 -0.01498 -0.02998 94 2S 0.00142 0.00183 0.01038 -0.00336 -0.00995 95 9 H 1S 0.00391 0.04498 -0.05912 0.00091 -0.00778 96 2S 0.00040 0.00254 -0.00826 0.00047 -0.00369 97 10 H 1S 0.00391 0.04498 -0.05912 0.00090 0.00777 98 2S 0.00040 0.00254 -0.00826 0.00047 0.00369 99 11 O 1S 0.01357 0.04501 0.00592 -0.00183 -0.02033 100 2S -0.03045 -0.10328 -0.01268 0.00519 0.04486 101 2PX -0.00111 0.00396 -0.01933 0.00020 0.00704 102 2PY 0.00665 0.01298 0.00057 0.00072 0.00332 103 2PZ -0.00086 0.00021 -0.01394 0.00286 0.00152 104 3S -0.02909 -0.09012 -0.01735 -0.00031 0.06051 105 3PX -0.00067 0.00067 -0.00790 0.00014 0.00443 106 3PY 0.00133 -0.00266 0.00016 0.00211 0.00137 107 3PZ -0.00045 0.00009 -0.00572 0.00065 0.00073 108 4XX 0.00042 0.00016 0.00071 0.00040 -0.00108 109 4YY -0.00011 0.00071 0.00045 0.00007 -0.00180 110 4ZZ 0.00021 0.00000 0.00011 0.00041 -0.00047 111 4XY 0.00022 -0.00027 0.00244 -0.00004 -0.00101 112 4XZ 0.00009 0.00044 0.00006 -0.00012 -0.00025 113 4YZ 0.00009 -0.00015 0.00173 -0.00025 -0.00007 114 12 O 1S 0.01357 0.04501 0.00592 -0.00184 0.02033 115 2S -0.03045 -0.10328 -0.01268 0.00521 -0.04486 116 2PX -0.00111 0.00396 -0.01933 0.00021 -0.00704 117 2PY -0.00665 -0.01298 -0.00057 -0.00073 0.00332 118 2PZ -0.00086 0.00021 -0.01394 0.00286 -0.00152 119 3S -0.02909 -0.09012 -0.01735 -0.00027 -0.06051 120 3PX -0.00067 0.00067 -0.00790 0.00015 -0.00443 121 3PY -0.00133 0.00266 -0.00016 -0.00211 0.00137 122 3PZ -0.00045 0.00009 -0.00572 0.00065 -0.00073 123 4XX 0.00042 0.00016 0.00071 0.00040 0.00108 124 4YY -0.00011 0.00071 0.00045 0.00007 0.00180 125 4ZZ 0.00021 0.00000 0.00011 0.00041 0.00047 126 4XY -0.00022 0.00027 -0.00244 0.00005 -0.00101 127 4XZ 0.00009 0.00044 0.00006 -0.00012 0.00025 128 4YZ -0.00009 0.00015 -0.00173 0.00025 -0.00007 129 13 C 1S -0.09365 0.01689 0.00683 -0.14600 -0.00004 130 2S 0.17452 -0.03166 -0.01189 0.28454 0.00008 131 2PX -0.03568 0.01925 0.01555 0.00470 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00003 -0.10632 133 2PZ -0.05666 0.00869 -0.00175 0.01104 0.00001 134 3S 0.11671 -0.02176 -0.01583 0.27016 0.00007 135 3PX -0.00746 0.00813 0.00691 0.00603 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 -0.01977 137 3PZ -0.00060 0.00362 -0.00015 0.00503 0.00000 138 4XX -0.00089 0.00050 -0.00029 0.00114 0.00000 139 4YY -0.00160 0.00007 0.00030 -0.00447 0.00000 140 4ZZ 0.00231 -0.00059 0.00024 -0.00172 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00599 142 4XZ 0.00507 -0.00211 -0.00145 -0.00161 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.01088 144 14 H 1S 0.03725 0.00209 -0.00074 0.10141 0.00003 145 2S 0.00124 -0.00259 -0.00133 0.02187 0.00001 146 15 H 1S 0.04338 -0.01105 -0.00767 0.09910 0.00003 147 2S -0.00133 -0.00167 -0.00003 0.02490 0.00001 148 16 C 1S -0.09531 0.02030 0.00690 -0.03067 0.12311 149 2S 0.17691 -0.03849 -0.01436 0.06074 -0.24186 150 2PX -0.03115 0.02119 0.02691 0.07234 0.04416 151 2PY -0.06963 0.01620 0.00973 -0.03146 -0.01484 152 2PZ -0.00730 0.00024 -0.00339 0.09749 0.02331 153 3S 0.13474 -0.02580 -0.00442 0.04726 -0.22802 154 3PX -0.00283 0.00080 0.00538 0.01254 0.00824 155 3PY -0.02163 0.00208 -0.00048 0.00126 0.00021 156 3PZ -0.00420 0.00012 -0.00133 0.01852 0.00491 157 4XX -0.00450 0.00134 0.00020 -0.00675 0.00377 158 4YY 0.00519 -0.00118 -0.00074 0.00635 0.00170 159 4ZZ -0.00486 0.00120 0.00068 -0.00037 0.00534 160 4XY 0.00334 -0.00177 -0.00199 -0.00594 -0.00357 161 4XZ 0.00601 -0.00218 -0.00243 -0.00190 -0.00641 162 4YZ -0.00024 0.00004 0.00021 -0.00957 -0.00246 163 17 H 1S 0.03219 -0.00597 0.00023 0.02266 -0.08592 164 2S 0.00458 -0.00077 0.00046 0.00325 -0.02110 165 18 C 1S -0.09695 0.03126 0.02815 0.10492 0.07603 166 2S 0.18461 -0.05967 -0.05497 -0.20743 -0.15295 167 2PX 0.05241 -0.01046 0.00041 0.01887 -0.05473 168 2PY -0.04736 0.01635 0.01729 0.06510 -0.08721 169 2PZ 0.03924 -0.01166 -0.00833 0.03089 -0.03780 170 3S 0.10644 -0.04110 -0.04041 -0.16692 -0.09655 171 3PX 0.00060 -0.00140 0.00037 0.00738 0.00737 172 3PY -0.00231 0.00169 0.00306 0.00477 -0.02850 173 3PZ -0.00033 -0.00185 -0.00257 0.01179 0.00923 174 4XX -0.00212 0.00146 0.00220 0.00659 -0.00252 175 4YY 0.00263 -0.00103 -0.00133 -0.00618 0.00875 176 4ZZ -0.00454 0.00152 0.00135 0.00816 0.00035 177 4XY -0.00220 0.00065 0.00058 0.00242 -0.00304 178 4XZ 0.00828 -0.00261 -0.00218 -0.00255 -0.00864 179 4YZ -0.00215 0.00074 0.00086 0.00205 -0.00137 180 19 H 1S 0.03121 -0.01192 -0.01374 -0.06923 -0.05146 181 2S -0.00140 -0.00104 -0.00297 -0.01567 -0.00602 182 20 C 1S -0.09531 0.02030 0.00691 -0.03060 -0.12313 183 2S 0.17691 -0.03849 -0.01437 0.06061 0.24189 184 2PX -0.03115 0.02119 0.02691 0.07237 -0.04413 185 2PY 0.06963 -0.01620 -0.00973 0.03146 -0.01482 186 2PZ -0.00730 0.00024 -0.00339 0.09750 -0.02325 187 3S 0.13474 -0.02581 -0.00443 0.04714 0.22804 188 3PX -0.00283 0.00080 0.00538 0.01254 -0.00824 189 3PY 0.02163 -0.00208 0.00048 -0.00126 0.00021 190 3PZ -0.00420 0.00012 -0.00133 0.01852 -0.00490 191 4XX -0.00450 0.00134 0.00020 -0.00675 -0.00377 192 4YY 0.00519 -0.00118 -0.00074 0.00635 -0.00170 193 4ZZ -0.00486 0.00120 0.00069 -0.00037 -0.00534 194 4XY -0.00334 0.00177 0.00199 0.00595 -0.00356 195 4XZ 0.00601 -0.00218 -0.00243 -0.00190 0.00640 196 4YZ 0.00024 -0.00004 -0.00021 0.00957 -0.00246 197 21 H 1S 0.03219 -0.00597 0.00023 0.02261 0.08593 198 2S 0.00458 -0.00077 0.00046 0.00324 0.02110 199 22 C 1S -0.09695 0.03126 0.02815 0.10496 -0.07597 200 2S 0.18461 -0.05967 -0.05498 -0.20751 0.15283 201 2PX 0.05242 -0.01046 0.00041 0.01883 0.05473 202 2PY 0.04736 -0.01635 -0.01729 -0.06505 -0.08725 203 2PZ 0.03924 -0.01166 -0.00833 0.03087 0.03782 204 3S 0.10644 -0.04110 -0.04042 -0.16697 0.09646 205 3PX 0.00060 -0.00140 0.00037 0.00738 -0.00737 206 3PY 0.00231 -0.00169 -0.00306 -0.00476 -0.02850 207 3PZ -0.00033 -0.00185 -0.00257 0.01179 -0.00923 208 4XX -0.00212 0.00146 0.00220 0.00659 0.00253 209 4YY 0.00263 -0.00103 -0.00133 -0.00617 -0.00875 210 4ZZ -0.00454 0.00152 0.00135 0.00816 -0.00035 211 4XY 0.00220 -0.00065 -0.00058 -0.00242 -0.00304 212 4XZ 0.00828 -0.00261 -0.00218 -0.00255 0.00863 213 4YZ 0.00215 -0.00074 -0.00086 -0.00204 -0.00137 214 23 H 1S 0.03121 -0.01192 -0.01374 -0.06926 0.05142 215 2S -0.00141 -0.00104 -0.00297 -0.01568 0.00601 21 22 23 24 25 O O O O O Eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54807 1 1 C 1S 0.09004 0.00252 -0.07433 0.04035 -0.00610 2 2S -0.19002 -0.00614 0.16211 -0.09000 0.01414 3 2PX 0.00218 0.16875 0.00539 0.00151 -0.00176 4 2PY -0.14474 0.00133 0.08826 -0.04138 0.00590 5 2PZ -0.01629 0.12172 0.01423 -0.01832 -0.02142 6 3S -0.15363 0.00196 0.13370 -0.07094 0.01307 7 3PX 0.00186 0.01475 -0.00531 -0.00020 0.00110 8 3PY -0.02835 0.00570 0.03507 -0.01407 0.01475 9 3PZ -0.00448 0.01276 0.00432 -0.00597 -0.00877 10 4XX -0.00424 0.00004 -0.00449 0.00080 -0.00043 11 4YY 0.01299 0.00007 -0.00674 0.00453 -0.00030 12 4ZZ 0.00072 0.00069 -0.00480 0.00270 0.00011 13 4XY -0.00124 0.00542 0.00028 -0.00141 -0.00064 14 4XZ -0.00924 0.00051 0.00065 -0.00015 0.00132 15 4YZ -0.00005 0.00380 0.00013 -0.00050 0.00003 16 2 C 1S 0.06346 0.08312 0.03483 -0.02849 -0.01024 17 2S -0.12423 -0.16590 -0.07033 0.05941 0.02411 18 2PX -0.05437 -0.01844 0.12097 -0.04213 0.00784 19 2PY 0.07290 0.10940 -0.05973 0.06698 -0.01448 20 2PZ -0.02188 0.01328 0.08978 -0.06659 -0.01761 21 3S -0.13154 -0.18074 -0.07875 0.05217 0.00282 22 3PX -0.00751 -0.01180 0.03929 -0.01207 -0.00312 23 3PY 0.00113 0.04417 -0.00775 0.01741 -0.01170 24 3PZ -0.00430 -0.00065 0.02750 -0.02244 -0.01467 25 4XX -0.00175 0.00214 0.00701 -0.00557 0.00090 26 4YY 0.00761 0.00646 -0.00418 0.00334 -0.00073 27 4ZZ 0.00001 -0.00003 -0.00003 -0.00097 -0.00074 28 4XY 0.00405 0.00182 -0.00204 0.00094 -0.00067 29 4XZ -0.00730 -0.00554 0.00269 0.00014 0.00201 30 4YZ 0.00028 -0.00308 -0.00274 0.00215 0.00187 31 3 C 1S -0.06346 -0.08312 0.03483 -0.02849 0.01024 32 2S 0.12424 0.16590 -0.07032 0.05942 -0.02411 33 2PX 0.05438 0.01844 0.12098 -0.04214 -0.00784 34 2PY 0.07290 0.10941 0.05972 -0.06697 -0.01448 35 2PZ 0.02189 -0.01327 0.08978 -0.06659 0.01761 36 3S 0.13155 0.18074 -0.07874 0.05219 -0.00282 37 3PX 0.00751 0.01181 0.03929 -0.01207 0.00312 38 3PY 0.00113 0.04418 0.00774 -0.01740 -0.01170 39 3PZ 0.00430 0.00065 0.02751 -0.02244 0.01467 40 4XX 0.00175 -0.00214 0.00701 -0.00557 -0.00090 41 4YY -0.00761 -0.00646 -0.00418 0.00334 0.00073 42 4ZZ -0.00001 0.00003 -0.00003 -0.00097 0.00074 43 4XY 0.00405 0.00181 0.00204 -0.00094 -0.00067 44 4XZ 0.00730 0.00554 0.00269 0.00014 -0.00201 45 4YZ 0.00028 -0.00308 0.00274 -0.00215 0.00187 46 4 C 1S -0.09004 -0.00253 -0.07434 0.04035 0.00610 47 2S 0.19002 0.00615 0.16212 -0.08999 -0.01414 48 2PX -0.00219 -0.16875 0.00538 0.00151 0.00175 49 2PY -0.14475 0.00135 -0.08826 0.04138 0.00591 50 2PZ 0.01629 -0.12172 0.01423 -0.01833 0.02142 51 3S 0.15364 -0.00196 0.13370 -0.07093 -0.01307 52 3PX -0.00187 -0.01475 -0.00531 -0.00020 -0.00110 53 3PY -0.02835 0.00570 -0.03507 0.01406 0.01475 54 3PZ 0.00448 -0.01276 0.00432 -0.00597 0.00877 55 4XX 0.00424 -0.00004 -0.00450 0.00080 0.00043 56 4YY -0.01299 -0.00007 -0.00674 0.00453 0.00030 57 4ZZ -0.00072 -0.00069 -0.00480 0.00270 -0.00011 58 4XY -0.00124 0.00542 -0.00028 0.00142 -0.00064 59 4XZ 0.00924 -0.00051 0.00065 -0.00015 -0.00132 60 4YZ -0.00005 0.00381 -0.00013 0.00050 0.00003 61 5 C 1S -0.07215 0.08288 0.03723 -0.01421 -0.00232 62 2S 0.14399 -0.16862 -0.07678 0.02804 0.00360 63 2PX -0.04127 -0.00364 -0.13674 0.06854 0.00207 64 2PY 0.09231 -0.11860 0.08668 -0.04613 0.00357 65 2PZ -0.03120 -0.00044 -0.10027 0.05287 0.00495 66 3S 0.14416 -0.15917 -0.06971 0.02967 0.01727 67 3PX -0.00454 -0.00217 -0.04400 0.02110 -0.00428 68 3PY 0.00773 -0.05715 0.01628 -0.00852 -0.00469 69 3PZ -0.00204 -0.00102 -0.03205 0.01786 -0.00058 70 4XX 0.00315 -0.00021 0.00465 -0.00236 0.00010 71 4YY -0.00720 0.00517 -0.00465 0.00189 -0.00007 72 4ZZ -0.00116 0.00278 0.00384 -0.00167 -0.00052 73 4XY -0.00227 -0.00187 -0.00313 0.00189 0.00024 74 4XZ 0.00831 -0.00621 0.00174 -0.00133 -0.00007 75 4YZ -0.00171 -0.00109 -0.00245 0.00104 0.00051 76 6 C 1S 0.07215 -0.08288 0.03723 -0.01422 0.00232 77 2S -0.14399 0.16862 -0.07677 0.02804 -0.00360 78 2PX 0.04127 0.00363 -0.13674 0.06855 -0.00207 79 2PY 0.09230 -0.11860 -0.08668 0.04612 0.00357 80 2PZ 0.03120 0.00044 -0.10027 0.05287 -0.00494 81 3S -0.14416 0.15917 -0.06971 0.02968 -0.01727 82 3PX 0.00454 0.00216 -0.04400 0.02110 0.00428 83 3PY 0.00773 -0.05715 -0.01628 0.00851 -0.00469 84 3PZ 0.00204 0.00102 -0.03205 0.01786 0.00058 85 4XX -0.00315 0.00021 0.00465 -0.00236 -0.00010 86 4YY 0.00720 -0.00517 -0.00465 0.00189 0.00007 87 4ZZ 0.00116 -0.00278 0.00384 -0.00167 0.00052 88 4XY -0.00227 -0.00187 0.00313 -0.00189 0.00024 89 4XZ -0.00831 0.00621 0.00174 -0.00133 0.00007 90 4YZ -0.00171 -0.00110 0.00245 -0.00104 0.00051 91 7 H 1S -0.04245 -0.08879 -0.07015 0.03946 0.01975 92 2S -0.00943 -0.03325 -0.03214 0.02052 0.00980 93 8 H 1S 0.04245 0.08879 -0.07015 0.03946 -0.01975 94 2S 0.00943 0.03325 -0.03214 0.02052 -0.00980 95 9 H 1S 0.05413 -0.09487 -0.07540 0.03441 0.00504 96 2S 0.01307 -0.03354 -0.03542 0.01725 0.00483 97 10 H 1S -0.05413 0.09487 -0.07540 0.03442 -0.00504 98 2S -0.01307 0.03354 -0.03542 0.01725 -0.00482 99 11 O 1S 0.05857 -0.00018 0.03334 -0.02168 -0.00220 100 2S -0.13160 0.00100 -0.07639 0.04983 0.00605 101 2PX 0.00165 -0.06196 0.00092 0.00624 -0.00210 102 2PY -0.02837 0.00194 -0.05387 0.03449 0.00836 103 2PZ 0.00397 -0.04531 0.00661 -0.00905 0.01229 104 3S -0.16454 -0.00203 -0.09726 0.06591 0.00012 105 3PX 0.00128 -0.03280 0.00176 0.00490 -0.00152 106 3PY -0.01701 0.00130 -0.03295 0.01994 0.00673 107 3PZ 0.00144 -0.02408 0.00343 -0.00504 0.00635 108 4XX 0.00119 0.00113 -0.00079 -0.00002 0.00069 109 4YY 0.00688 -0.00012 0.00739 -0.00417 -0.00064 110 4ZZ 0.00070 -0.00044 -0.00076 0.00053 0.00054 111 4XY 0.00016 0.00659 0.00012 -0.00074 0.00003 112 4XZ 0.00111 -0.00008 0.00036 -0.00004 -0.00036 113 4YZ -0.00079 0.00482 -0.00100 0.00111 -0.00099 114 12 O 1S -0.05857 0.00018 0.03334 -0.02168 0.00220 115 2S 0.13160 -0.00100 -0.07639 0.04983 -0.00605 116 2PX -0.00165 0.06196 0.00093 0.00624 0.00210 117 2PY -0.02837 0.00193 0.05387 -0.03450 0.00836 118 2PZ -0.00397 0.04531 0.00661 -0.00905 -0.01229 119 3S 0.16454 0.00203 -0.09726 0.06591 -0.00012 120 3PX -0.00128 0.03280 0.00177 0.00490 0.00152 121 3PY -0.01701 0.00129 0.03295 -0.01994 0.00673 122 3PZ -0.00144 0.02408 0.00343 -0.00504 -0.00635 123 4XX -0.00119 -0.00112 -0.00079 -0.00002 -0.00069 124 4YY -0.00688 0.00012 0.00739 -0.00417 0.00064 125 4ZZ -0.00070 0.00044 -0.00076 0.00053 -0.00054 126 4XY 0.00016 0.00659 -0.00012 0.00074 0.00003 127 4XZ -0.00111 0.00008 0.00036 -0.00004 0.00036 128 4YZ -0.00079 0.00482 0.00100 -0.00111 -0.00099 129 13 C 1S 0.00000 0.00000 -0.03996 -0.07894 0.00000 130 2S 0.00000 -0.00001 0.07907 0.15922 0.00000 131 2PX 0.00000 0.00000 0.02130 0.03877 0.00002 132 2PY -0.03187 -0.01224 0.00000 0.00000 0.17105 133 2PZ 0.00000 0.00000 0.06654 0.11136 0.00001 134 3S 0.00000 -0.00001 0.09867 0.17495 0.00001 135 3PX 0.00000 0.00000 0.00567 0.01699 0.00001 136 3PY -0.00404 -0.00571 0.00000 0.00000 0.06345 137 3PZ 0.00000 0.00000 0.02111 0.04309 0.00000 138 4XX 0.00000 0.00000 0.00494 0.00704 0.00000 139 4YY 0.00000 0.00000 -0.00631 -0.01342 0.00000 140 4ZZ 0.00000 0.00000 -0.00140 -0.00057 0.00000 141 4XY 0.00308 0.00160 0.00000 0.00000 -0.00285 142 4XZ 0.00000 0.00000 -0.00197 -0.00376 0.00000 143 4YZ 0.00297 0.00105 0.00000 0.00000 -0.00870 144 14 H 1S 0.00000 0.00000 0.05628 0.10010 0.00001 145 2S 0.00000 0.00000 0.02606 0.04510 0.00000 146 15 H 1S 0.00000 0.00000 0.05176 0.09749 0.00000 147 2S 0.00000 0.00000 0.02252 0.04617 0.00000 148 16 C 1S 0.03905 0.01392 0.04060 0.08145 -0.06101 149 2S -0.07844 -0.03143 -0.08136 -0.16769 0.12553 150 2PX 0.03331 0.03252 0.00186 0.02781 0.11127 151 2PY -0.00412 0.00190 -0.03332 -0.09988 0.04943 152 2PZ 0.00512 -0.00143 0.03128 0.03526 0.12772 153 3S -0.07053 -0.02118 -0.08881 -0.16926 0.12932 154 3PX 0.00648 0.01286 -0.00398 -0.00181 0.03752 155 3PY -0.00050 -0.00326 -0.00575 -0.04225 0.02525 156 3PZ -0.00104 -0.00379 0.01142 0.00639 0.04054 157 4XX 0.00174 0.00001 0.00424 0.00505 -0.01021 158 4YY 0.00020 -0.00021 -0.00143 -0.00354 0.00785 159 4ZZ 0.00172 0.00066 0.00331 0.00915 -0.00447 160 4XY -0.00112 -0.00052 -0.00033 -0.00312 0.00022 161 4XZ -0.00323 -0.00282 0.00114 -0.00051 -0.00361 162 4YZ -0.00093 -0.00048 -0.00395 -0.00671 -0.00017 163 17 H 1S -0.02654 -0.00758 -0.04561 -0.11121 0.10412 164 2S -0.00985 0.00009 -0.02374 -0.04682 0.05135 165 18 C 1S 0.03140 0.02075 -0.02845 -0.03159 0.09168 166 2S -0.06294 -0.04312 0.05903 0.06408 -0.18869 167 2PX -0.01708 -0.00365 -0.07280 -0.09979 0.04650 168 2PY -0.03698 -0.02572 -0.05540 -0.10828 -0.12073 169 2PZ -0.01491 -0.00836 -0.03727 -0.08020 0.05585 170 3S -0.05012 -0.03509 0.05649 0.06211 -0.18109 171 3PX 0.00127 0.00374 -0.02284 -0.03168 0.02681 172 3PY -0.01031 -0.00810 -0.01308 -0.02570 -0.04930 173 3PZ 0.00037 0.00048 -0.00829 -0.02697 0.03053 174 4XX -0.00050 0.00016 -0.00459 -0.00547 0.00134 175 4YY 0.00333 0.00193 0.00325 0.00377 0.00772 176 4ZZ 0.00006 -0.00015 -0.00134 -0.00255 0.00242 177 4XY -0.00069 0.00037 -0.00160 -0.00386 0.00765 178 4XZ -0.00358 -0.00230 0.00043 -0.00217 -0.00574 179 4YZ -0.00044 0.00004 -0.00222 -0.00319 0.00841 180 19 H 1S -0.02418 -0.02055 0.03944 0.04727 -0.15028 181 2S -0.00547 -0.00625 0.01868 0.02168 -0.07512 182 20 C 1S -0.03906 -0.01392 0.04060 0.08144 0.06101 183 2S 0.07844 0.03144 -0.08136 -0.16768 -0.12554 184 2PX -0.03332 -0.03252 0.00187 0.02783 -0.11125 185 2PY -0.00412 0.00189 0.03332 0.09987 0.04943 186 2PZ -0.00511 0.00142 0.03127 0.03526 -0.12773 187 3S 0.07053 0.02119 -0.08881 -0.16925 -0.12932 188 3PX -0.00648 -0.01286 -0.00397 -0.00180 -0.03751 189 3PY -0.00051 -0.00326 0.00575 0.04224 0.02524 190 3PZ 0.00104 0.00379 0.01142 0.00639 -0.04054 191 4XX -0.00174 -0.00001 0.00424 0.00505 0.01021 192 4YY -0.00020 0.00021 -0.00143 -0.00353 -0.00785 193 4ZZ -0.00172 -0.00067 0.00331 0.00914 0.00447 194 4XY -0.00112 -0.00052 0.00033 0.00312 0.00022 195 4XZ 0.00323 0.00282 0.00114 -0.00051 0.00361 196 4YZ -0.00093 -0.00049 0.00395 0.00671 -0.00017 197 21 H 1S 0.02655 0.00759 -0.04561 -0.11120 -0.10412 198 2S 0.00984 -0.00009 -0.02374 -0.04682 -0.05135 199 22 C 1S -0.03140 -0.02074 -0.02845 -0.03159 -0.09168 200 2S 0.06294 0.04311 0.05903 0.06408 0.18870 201 2PX 0.01708 0.00365 -0.07280 -0.09978 -0.04654 202 2PY -0.03698 -0.02573 0.05541 0.10829 -0.12072 203 2PZ 0.01491 0.00836 -0.03727 -0.08021 -0.05586 204 3S 0.05012 0.03508 0.05649 0.06211 0.18110 205 3PX -0.00127 -0.00374 -0.02284 -0.03168 -0.02683 206 3PY -0.01031 -0.00810 0.01309 0.02571 -0.04930 207 3PZ -0.00037 -0.00048 -0.00829 -0.02697 -0.03053 208 4XX 0.00050 -0.00016 -0.00459 -0.00547 -0.00134 209 4YY -0.00333 -0.00193 0.00325 0.00377 -0.00772 210 4ZZ -0.00006 0.00015 -0.00134 -0.00255 -0.00242 211 4XY -0.00069 0.00037 0.00160 0.00386 0.00765 212 4XZ 0.00358 0.00230 0.00043 -0.00217 0.00574 213 4YZ -0.00044 0.00004 0.00222 0.00319 0.00841 214 23 H 1S 0.02418 0.02055 0.03944 0.04727 0.15029 215 2S 0.00547 0.00625 0.01868 0.02168 0.07513 26 27 28 29 30 O O O O O Eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 1 1 C 1S -0.00548 -0.01713 0.03952 -0.01639 0.07169 2 2S 0.01359 0.04178 -0.09363 0.03846 -0.15894 3 2PX 0.03728 0.17129 0.05233 -0.13292 -0.00310 4 2PY 0.01060 -0.04172 0.07258 -0.06012 0.01179 5 2PZ 0.00814 0.13054 0.10351 0.01018 -0.01187 6 3S 0.00365 0.04284 -0.09263 0.04837 -0.19611 7 3PX 0.00867 0.03926 0.00180 -0.04080 0.00962 8 3PY 0.00974 -0.02275 0.01558 -0.02548 -0.06787 9 3PZ -0.00425 0.03498 0.03063 0.02380 -0.01157 10 4XX -0.00071 0.00215 -0.00011 0.00108 0.00988 11 4YY 0.00067 -0.00666 0.00967 -0.00423 0.00094 12 4ZZ -0.00068 0.00064 -0.00013 -0.00128 0.00917 13 4XY -0.00082 -0.00350 -0.00133 -0.00078 0.00021 14 4XZ 0.00026 0.00267 -0.00453 -0.00009 0.00422 15 4YZ -0.00006 -0.00302 0.00029 -0.00013 -0.00050 16 2 C 1S 0.00050 -0.00753 -0.00231 0.01054 -0.04533 17 2S 0.00029 0.01632 0.00208 -0.02304 0.08899 18 2PX 0.00482 -0.09714 -0.03629 -0.01678 -0.09655 19 2PY 0.04224 0.10520 0.21009 -0.11467 -0.05820 20 2PZ 0.00659 -0.05566 0.09213 0.10818 -0.10978 21 3S -0.00831 0.00785 -0.00514 -0.00846 0.16421 22 3PX 0.00155 -0.04028 -0.01183 -0.01501 -0.01354 23 3PY 0.01558 0.04055 0.07393 -0.03901 -0.01221 24 3PZ -0.00173 -0.02242 0.04759 0.04881 -0.01562 25 4XX 0.00073 -0.00258 -0.00360 0.00080 -0.00423 26 4YY 0.00011 0.00146 0.00166 -0.00192 -0.00384 27 4ZZ -0.00135 0.00133 -0.00311 0.00438 0.00314 28 4XY -0.00081 0.00127 0.00245 -0.00459 0.00896 29 4XZ -0.00074 -0.00113 -0.00414 -0.00156 0.00214 30 4YZ 0.00081 0.00088 0.00119 -0.00017 0.01121 31 3 C 1S 0.00050 -0.00753 -0.00231 0.01052 0.04534 32 2S 0.00029 0.01633 0.00209 -0.02300 -0.08900 33 2PX 0.00483 -0.09716 -0.03631 -0.01681 0.09654 34 2PY -0.04224 -0.10518 -0.21008 0.11469 -0.05819 35 2PZ 0.00659 -0.05567 0.09211 0.10812 0.10982 36 3S -0.00830 0.00787 -0.00511 -0.00840 -0.16422 37 3PX 0.00156 -0.04029 -0.01183 -0.01501 0.01354 38 3PY -0.01558 -0.04055 -0.07394 0.03902 -0.01221 39 3PZ -0.00173 -0.02242 0.04759 0.04879 0.01564 40 4XX 0.00073 -0.00258 -0.00360 0.00080 0.00423 41 4YY 0.00011 0.00146 0.00166 -0.00192 0.00384 42 4ZZ -0.00135 0.00133 -0.00311 0.00438 -0.00314 43 4XY 0.00081 -0.00127 -0.00244 0.00459 0.00897 44 4XZ -0.00074 -0.00113 -0.00414 -0.00156 -0.00215 45 4YZ -0.00081 -0.00088 -0.00119 0.00016 0.01122 46 4 C 1S -0.00548 -0.01712 0.03953 -0.01636 -0.07169 47 2S 0.01360 0.04177 -0.09364 0.03839 0.15895 48 2PX 0.03727 0.17129 0.05232 -0.13291 0.00306 49 2PY -0.01061 0.04171 -0.07259 0.06013 0.01182 50 2PZ 0.00814 0.13055 0.10351 0.01017 0.01188 51 3S 0.00366 0.04283 -0.09265 0.04828 0.19613 52 3PX 0.00867 0.03926 0.00180 -0.04080 -0.00964 53 3PY -0.00974 0.02275 -0.01557 0.02551 -0.06786 54 3PZ -0.00425 0.03498 0.03063 0.02379 0.01159 55 4XX -0.00071 0.00215 -0.00011 0.00108 -0.00988 56 4YY 0.00067 -0.00666 0.00967 -0.00423 -0.00095 57 4ZZ -0.00068 0.00064 -0.00013 -0.00128 -0.00917 58 4XY 0.00082 0.00350 0.00133 0.00078 0.00022 59 4XZ 0.00026 0.00267 -0.00453 -0.00009 -0.00422 60 4YZ 0.00006 0.00302 -0.00029 0.00013 -0.00050 61 5 C 1S 0.00245 0.00979 -0.00026 0.00345 0.04401 62 2S -0.00414 -0.01988 -0.00293 -0.00857 -0.08791 63 2PX -0.01819 0.00008 -0.10815 0.06337 -0.12577 64 2PY 0.02358 0.30539 -0.06566 0.03115 -0.06236 65 2PZ -0.02658 -0.00262 -0.04596 0.11266 -0.09245 66 3S -0.00195 0.01028 0.01019 -0.01354 -0.15767 67 3PX -0.00500 -0.00007 -0.05260 0.02128 -0.01753 68 3PY 0.00954 0.09702 -0.01374 0.00002 -0.00951 69 3PZ -0.01069 -0.00059 -0.02034 0.05177 -0.01622 70 4XX 0.00008 0.00612 -0.00138 0.00458 -0.00031 71 4YY -0.00018 -0.00273 0.00008 -0.00063 0.00283 72 4ZZ 0.00078 0.00373 -0.00329 -0.00110 0.00155 73 4XY -0.00066 -0.00191 0.00077 0.00098 -0.01353 74 4XZ 0.00084 0.00465 -0.00272 0.00003 -0.00316 75 4YZ -0.00023 -0.00150 -0.00037 -0.00045 -0.00997 76 6 C 1S 0.00244 0.00980 -0.00025 0.00347 -0.04401 77 2S -0.00413 -0.01988 -0.00293 -0.00861 0.08790 78 2PX -0.01819 0.00006 -0.10815 0.06332 0.12581 79 2PY -0.02358 -0.30538 0.06567 -0.03113 -0.06240 80 2PZ -0.02658 -0.00264 -0.04596 0.11261 0.09250 81 3S -0.00194 0.01027 0.01017 -0.01361 0.15766 82 3PX -0.00500 -0.00008 -0.05259 0.02128 0.01754 83 3PY -0.00954 -0.09702 0.01374 -0.00001 -0.00952 84 3PZ -0.01069 -0.00059 -0.02034 0.05177 0.01624 85 4XX 0.00008 0.00612 -0.00138 0.00458 0.00031 86 4YY -0.00018 -0.00273 0.00008 -0.00063 -0.00283 87 4ZZ 0.00078 0.00373 -0.00329 -0.00110 -0.00155 88 4XY 0.00066 0.00191 -0.00077 -0.00098 -0.01353 89 4XZ 0.00084 0.00465 -0.00272 0.00003 0.00315 90 4YZ 0.00023 0.00150 0.00037 0.00045 -0.00997 91 7 H 1S -0.01637 0.02464 -0.08292 -0.01895 0.13633 92 2S -0.01522 0.01028 -0.04700 -0.01279 0.10245 93 8 H 1S -0.01638 0.02465 -0.08291 -0.01888 -0.13635 94 2S -0.01522 0.01029 -0.04699 -0.01274 -0.10247 95 9 H 1S -0.00854 0.08033 -0.07253 0.06145 -0.14608 96 2S -0.00484 0.05590 -0.04091 0.04093 -0.11324 97 10 H 1S -0.00853 0.08032 -0.07254 0.06138 0.14612 98 2S -0.00484 0.05589 -0.04092 0.04087 0.11326 99 11 O 1S -0.00047 0.02758 -0.04870 0.02368 0.03845 100 2S 0.00009 -0.05704 0.10278 -0.04766 -0.08543 101 2PX 0.02369 0.09844 0.04630 -0.08930 -0.01685 102 2PY -0.00558 -0.08597 0.15991 -0.07597 -0.16983 103 2PZ 0.00230 0.09071 0.05004 0.02313 0.01942 104 3S 0.00750 -0.12130 0.20071 -0.10945 -0.12809 105 3PX 0.01375 0.05965 0.02669 -0.04964 -0.00892 106 3PY -0.00590 -0.03838 0.07642 -0.03297 -0.09620 107 3PZ 0.00209 0.05172 0.02970 0.00973 0.01020 108 4XX -0.00112 0.00044 -0.00239 0.00285 -0.00169 109 4YY 0.00054 0.00843 -0.01461 0.00656 0.01366 110 4ZZ -0.00046 0.00216 -0.00061 0.00138 -0.00162 111 4XY -0.00192 -0.00806 -0.00428 0.00762 0.00162 112 4XZ 0.00023 0.00093 -0.00165 -0.00012 -0.00054 113 4YZ -0.00038 -0.00771 -0.00390 -0.00177 -0.00184 114 12 O 1S -0.00047 0.02758 -0.04870 0.02370 -0.03845 115 2S 0.00009 -0.05704 0.10277 -0.04770 0.08541 116 2PX 0.02369 0.09845 0.04628 -0.08930 0.01680 117 2PY 0.00557 0.08596 -0.15991 0.07605 -0.16981 118 2PZ 0.00230 0.09070 0.05005 0.02314 -0.01941 119 3S 0.00750 -0.12131 0.20070 -0.10951 0.12805 120 3PX 0.01375 0.05965 0.02669 -0.04964 0.00890 121 3PY 0.00590 0.03837 -0.07642 0.03302 -0.09619 122 3PZ 0.00209 0.05171 0.02971 0.00974 -0.01019 123 4XX -0.00112 0.00044 -0.00239 0.00285 0.00169 124 4YY 0.00054 0.00843 -0.01461 0.00656 -0.01366 125 4ZZ -0.00046 0.00216 -0.00062 0.00138 0.00162 126 4XY 0.00192 0.00806 0.00428 -0.00762 0.00162 127 4XZ 0.00023 0.00093 -0.00165 -0.00012 0.00054 128 4YZ 0.00038 0.00771 0.00390 0.00177 -0.00184 129 13 C 1S 0.01111 -0.00229 0.00739 0.00079 0.00000 130 2S -0.02235 0.00533 -0.01445 0.00069 0.00000 131 2PX -0.10956 0.03715 0.14241 0.21931 0.00006 132 2PY 0.00001 0.00000 -0.00001 -0.00002 0.02048 133 2PZ -0.13999 0.00220 -0.08108 -0.14623 -0.00004 134 3S -0.03671 -0.00307 -0.03229 -0.02135 -0.00001 135 3PX -0.04821 0.02950 0.08026 0.10816 0.00003 136 3PY 0.00000 0.00000 0.00000 -0.00001 0.00351 137 3PZ -0.04708 0.00432 -0.03501 -0.06184 -0.00002 138 4XX -0.00475 0.00007 -0.00013 -0.00024 0.00000 139 4YY -0.00414 -0.00009 0.00110 -0.00021 0.00000 140 4ZZ 0.00545 -0.00050 -0.00239 -0.00277 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 -0.00067 142 4XZ 0.00617 -0.00006 0.00447 0.00991 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00021 144 14 H 1S -0.08619 0.01989 0.05856 0.09432 0.00003 145 2S -0.04916 0.00632 0.03606 0.06939 0.00002 146 15 H 1S -0.03583 -0.00904 -0.09272 -0.14749 -0.00004 147 2S -0.02937 -0.00297 -0.05630 -0.10185 -0.00003 148 16 C 1S 0.01540 -0.00161 -0.00540 0.00400 -0.00211 149 2S -0.03193 0.00135 0.01047 -0.01124 0.00551 150 2PX -0.04958 0.01943 0.05771 0.10938 -0.01325 151 2PY -0.20979 0.01430 0.00244 -0.05500 -0.00206 152 2PZ -0.03120 -0.00947 -0.02461 -0.04460 0.02427 153 3S -0.04652 0.01826 0.02058 0.00488 0.01009 154 3PX -0.01420 0.00169 0.01972 0.05170 -0.00349 155 3PY -0.08114 -0.00224 -0.01568 -0.03079 0.00070 156 3PZ -0.01497 -0.00261 -0.01151 -0.02333 0.01777 157 4XX -0.00067 -0.00076 0.00026 0.00132 0.00099 158 4YY 0.00097 -0.00027 0.00099 0.00154 0.00057 159 4ZZ -0.00266 0.00118 -0.00154 -0.00177 -0.00136 160 4XY 0.00386 -0.00202 -0.00471 -0.00447 -0.00013 161 4XZ -0.00166 0.00031 0.00170 0.00133 0.00159 162 4YZ -0.00029 0.00077 0.00302 0.00275 -0.00034 163 17 H 1S -0.12117 0.00828 0.00810 -0.02527 0.00327 164 2S -0.06485 0.00030 0.01574 -0.01243 -0.00436 165 18 C 1S 0.01477 0.00215 -0.00039 -0.00230 -0.00674 166 2S -0.02925 -0.00586 0.00138 0.00696 0.01676 167 2PX 0.13422 -0.00298 -0.00036 0.02089 -0.01506 168 2PY -0.13765 0.02226 0.00399 -0.07837 0.01066 169 2PZ 0.12421 -0.02893 -0.04405 -0.05821 0.00248 170 3S -0.05237 -0.00452 -0.00174 0.00107 0.00727 171 3PX 0.04099 0.00036 -0.00067 0.00885 -0.01274 172 3PY -0.04201 0.00791 0.00362 -0.02246 0.00938 173 3PZ 0.03960 -0.01565 -0.02106 -0.02658 0.00250 174 4XX 0.00030 0.00121 0.00219 0.00253 -0.00060 175 4YY -0.00216 -0.00056 0.00034 0.00157 0.00006 176 4ZZ -0.00106 -0.00053 -0.00210 -0.00436 0.00092 177 4XY -0.00331 -0.00025 -0.00090 -0.00237 -0.00136 178 4XZ -0.00094 -0.00064 -0.00033 -0.00164 0.00137 179 4YZ -0.00183 0.00060 0.00100 0.00072 -0.00018 180 19 H 1S -0.12798 0.01429 0.01535 -0.01114 0.01565 181 2S -0.07979 0.00930 0.00780 -0.01067 0.00748 182 20 C 1S 0.01540 -0.00161 -0.00541 0.00399 0.00211 183 2S -0.03194 0.00136 0.01047 -0.01123 -0.00551 184 2PX -0.04956 0.01943 0.05770 0.10938 0.01331 185 2PY 0.20980 -0.01430 -0.00244 0.05501 -0.00204 186 2PZ -0.03123 -0.00946 -0.02461 -0.04460 -0.02429 187 3S -0.04653 0.01826 0.02058 0.00489 -0.01008 188 3PX -0.01419 0.00169 0.01972 0.05171 0.00352 189 3PY 0.08114 0.00225 0.01568 0.03079 0.00071 190 3PZ -0.01499 -0.00261 -0.01151 -0.02332 -0.01778 191 4XX -0.00067 -0.00075 0.00026 0.00132 -0.00099 192 4YY 0.00097 -0.00027 0.00099 0.00154 -0.00057 193 4ZZ -0.00266 0.00118 -0.00154 -0.00177 0.00135 194 4XY -0.00387 0.00202 0.00471 0.00447 -0.00013 195 4XZ -0.00166 0.00031 0.00170 0.00133 -0.00158 196 4YZ 0.00029 -0.00077 -0.00302 -0.00275 -0.00034 197 21 H 1S -0.12118 0.00828 0.00810 -0.02529 -0.00327 198 2S -0.06486 0.00031 0.01574 -0.01244 0.00436 199 22 C 1S 0.01477 0.00215 -0.00039 -0.00230 0.00674 200 2S -0.02923 -0.00586 0.00138 0.00697 -0.01676 201 2PX 0.13423 -0.00299 -0.00036 0.02091 0.01506 202 2PY 0.13763 -0.02227 -0.00399 0.07837 0.01069 203 2PZ 0.12419 -0.02892 -0.04404 -0.05820 -0.00252 204 3S -0.05235 -0.00453 -0.00174 0.00108 -0.00727 205 3PX 0.04100 0.00036 -0.00067 0.00885 0.01275 206 3PY 0.04200 -0.00791 -0.00362 0.02246 0.00938 207 3PZ 0.03959 -0.01565 -0.02106 -0.02658 -0.00252 208 4XX 0.00030 0.00121 0.00219 0.00254 0.00060 209 4YY -0.00216 -0.00056 0.00034 0.00157 -0.00006 210 4ZZ -0.00106 -0.00053 -0.00210 -0.00436 -0.00092 211 4XY 0.00331 0.00025 0.00090 0.00237 -0.00136 212 4XZ -0.00094 -0.00064 -0.00033 -0.00164 -0.00137 213 4YZ 0.00184 -0.00060 -0.00100 -0.00072 -0.00018 214 23 H 1S -0.12797 0.01429 0.01535 -0.01114 -0.01565 215 2S -0.07978 0.00929 0.00780 -0.01067 -0.00748 31 32 33 34 35 O O O O O Eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 1 1 C 1S 0.00450 -0.00231 -0.00366 0.00069 -0.00772 2 2S -0.01058 0.00860 0.00954 -0.00101 0.02084 3 2PX -0.09791 0.04581 0.07953 -0.10654 -0.02514 4 2PY 0.04348 -0.25687 0.07256 0.00179 -0.17247 5 2PZ -0.03753 -0.04664 -0.03924 0.17922 0.04292 6 3S -0.01544 -0.01517 0.00913 -0.00565 -0.00087 7 3PX 0.00932 0.01089 0.03182 -0.06261 -0.02154 8 3PY 0.00300 0.00137 0.01293 -0.00265 0.02263 9 3PZ 0.01849 -0.01742 -0.03534 0.09220 0.02849 10 4XX 0.00156 -0.00586 0.00126 -0.00171 -0.00899 11 4YY 0.00055 0.00081 -0.00092 0.00048 0.01025 12 4ZZ -0.00039 -0.00444 0.00138 0.00264 -0.00732 13 4XY -0.00833 -0.00159 -0.00335 0.00540 -0.00041 14 4XZ -0.00008 -0.00090 0.00034 0.00299 -0.00416 15 4YZ -0.00645 0.00129 0.00321 -0.00497 -0.00075 16 2 C 1S -0.02008 0.00275 -0.00527 -0.00689 -0.00740 17 2S 0.04316 -0.00561 0.00646 0.01489 0.01965 18 2PX 0.14856 -0.08178 0.00936 -0.05970 -0.04893 19 2PY 0.14497 -0.01266 0.00449 -0.03256 0.15250 20 2PZ 0.15830 -0.09165 -0.01673 0.01233 0.05296 21 3S 0.08718 -0.05792 0.05286 0.01801 0.00447 22 3PX 0.07047 -0.05029 -0.00352 -0.03400 -0.04419 23 3PY 0.02431 -0.03923 0.03347 -0.01512 0.04129 24 3PZ 0.06548 -0.05800 -0.00854 0.00621 0.01197 25 4XX -0.00264 -0.00306 0.00283 -0.00477 -0.00534 26 4YY 0.00406 0.00436 -0.00280 0.00051 0.00628 27 4ZZ -0.00892 0.00059 -0.00123 0.00383 -0.00305 28 4XY -0.00050 0.00326 -0.00058 0.00068 -0.00268 29 4XZ -0.00215 -0.00235 0.00018 0.00544 -0.00369 30 4YZ -0.00249 0.00616 0.00314 -0.00091 -0.00085 31 3 C 1S -0.02008 -0.00275 0.00527 -0.00689 -0.00740 32 2S 0.04316 0.00561 -0.00646 0.01489 0.01965 33 2PX 0.14855 0.08179 -0.00936 -0.05969 -0.04893 34 2PY -0.14498 -0.01266 0.00452 0.03255 -0.15250 35 2PZ 0.15830 0.09164 0.01673 0.01234 0.05294 36 3S 0.08719 0.05792 -0.05285 0.01803 0.00447 37 3PX 0.07047 0.05030 0.00353 -0.03400 -0.04419 38 3PY -0.02432 -0.03924 0.03348 0.01510 -0.04129 39 3PZ 0.06548 0.05800 0.00855 0.00622 0.01196 40 4XX -0.00264 0.00306 -0.00283 -0.00477 -0.00534 41 4YY 0.00406 -0.00436 0.00280 0.00051 0.00628 42 4ZZ -0.00892 -0.00059 0.00123 0.00383 -0.00305 43 4XY 0.00050 0.00326 -0.00058 -0.00068 0.00268 44 4XZ -0.00216 0.00235 -0.00018 0.00544 -0.00369 45 4YZ 0.00249 0.00616 0.00314 0.00091 0.00085 46 4 C 1S 0.00451 0.00231 0.00366 0.00069 -0.00772 47 2S -0.01058 -0.00860 -0.00955 -0.00100 0.02084 48 2PX -0.09791 -0.04583 -0.07956 -0.10650 -0.02512 49 2PY -0.04347 -0.25687 0.07252 -0.00183 0.17246 50 2PZ -0.03754 0.04662 0.03930 0.17922 0.04290 51 3S -0.01544 0.01516 -0.00914 -0.00564 -0.00086 52 3PX 0.00932 -0.01088 -0.03184 -0.06260 -0.02154 53 3PY -0.00300 0.00138 0.01294 0.00265 -0.02263 54 3PZ 0.01849 0.01742 0.03537 0.09219 0.02848 55 4XX 0.00156 0.00586 -0.00126 -0.00171 -0.00899 56 4YY 0.00055 -0.00081 0.00092 0.00049 0.01025 57 4ZZ -0.00039 0.00445 -0.00138 0.00264 -0.00732 58 4XY 0.00833 -0.00159 -0.00335 -0.00540 0.00041 59 4XZ -0.00008 0.00090 -0.00034 0.00299 -0.00416 60 4YZ 0.00645 0.00129 0.00321 0.00496 0.00075 61 5 C 1S 0.01370 -0.00379 -0.00356 -0.00306 -0.00391 62 2S -0.02999 0.00696 0.00639 0.00771 0.01377 63 2PX 0.14416 -0.09381 0.04518 -0.11239 -0.01895 64 2PY 0.12932 -0.01105 0.00794 0.00439 -0.15715 65 2PZ 0.11733 -0.05661 0.05636 0.09551 0.03197 66 3S -0.06543 0.06953 0.00543 0.01212 -0.00981 67 3PX 0.05521 -0.06298 0.02155 -0.05839 0.01140 68 3PY 0.01354 -0.04481 -0.00225 0.00636 -0.03732 69 3PZ 0.04526 -0.03623 0.03088 0.05386 0.03254 70 4XX 0.00679 0.00301 0.00124 0.00413 -0.00380 71 4YY -0.00360 -0.00534 0.00096 0.00065 0.00574 72 4ZZ 0.00285 0.00005 -0.00166 -0.00489 -0.00400 73 4XY 0.00253 -0.00572 0.00340 0.00100 -0.00165 74 4XZ 0.00519 0.00145 -0.00022 -0.00176 -0.00491 75 4YZ 0.00221 -0.00278 0.00499 -0.00216 -0.00214 76 6 C 1S 0.01370 0.00379 0.00356 -0.00306 -0.00391 77 2S -0.03000 -0.00696 -0.00639 0.00772 0.01377 78 2PX 0.14414 0.09382 -0.04522 -0.11235 -0.01894 79 2PY -0.12933 -0.01108 0.00790 -0.00440 0.15715 80 2PZ 0.11731 0.05661 -0.05632 0.09555 0.03198 81 3S -0.06544 -0.06953 -0.00543 0.01213 -0.00981 82 3PX 0.05521 0.06298 -0.02158 -0.05837 0.01140 83 3PY -0.01354 -0.04482 -0.00225 -0.00635 0.03732 84 3PZ 0.04525 0.03623 -0.03086 0.05388 0.03255 85 4XX 0.00679 -0.00301 -0.00123 0.00413 -0.00380 86 4YY -0.00360 0.00534 -0.00096 0.00065 0.00574 87 4ZZ 0.00285 -0.00005 0.00166 -0.00490 -0.00400 88 4XY -0.00253 -0.00572 0.00340 -0.00100 0.00165 89 4XZ 0.00519 -0.00145 0.00022 -0.00176 -0.00491 90 4YZ -0.00221 -0.00278 0.00499 0.00216 0.00214 91 7 H 1S -0.13257 0.06554 0.00851 0.02971 -0.05391 92 2S -0.10975 0.03441 0.00539 0.02060 -0.06106 93 8 H 1S -0.13258 -0.06554 -0.00849 0.02970 -0.05390 94 2S -0.10975 -0.03441 -0.00538 0.02061 -0.06105 95 9 H 1S 0.12356 -0.05757 0.04640 -0.01307 -0.05184 96 2S 0.11015 -0.02655 0.03463 -0.01005 -0.06606 97 10 H 1S 0.12355 0.05757 -0.04638 -0.01303 -0.05183 98 2S 0.11015 0.02656 -0.03461 -0.01002 -0.06606 99 11 O 1S -0.01270 -0.05104 0.01169 -0.00399 0.02694 100 2S 0.02583 0.10843 -0.02445 0.00532 -0.05638 101 2PX -0.02247 0.00457 -0.09521 -0.11803 -0.05883 102 2PY 0.06719 0.32220 -0.05458 0.05372 -0.22685 103 2PZ -0.00217 0.00680 0.06147 0.17439 0.07143 104 3S 0.05513 0.19917 -0.04965 0.02772 -0.09548 105 3PX -0.01611 0.00124 -0.05866 -0.07220 -0.03503 106 3PY 0.03418 0.17923 -0.02719 0.02742 -0.13311 107 3PZ -0.00251 0.00507 0.03731 0.10559 0.04276 108 4XX 0.00019 0.00118 0.00156 0.00024 -0.00165 109 4YY -0.00532 -0.02122 0.00264 -0.00552 0.01291 110 4ZZ -0.00044 0.00164 0.00057 0.00093 -0.00123 111 4XY 0.00316 -0.00078 0.00643 0.00797 0.00445 112 4XZ -0.00030 -0.00109 -0.00092 -0.00166 -0.00106 113 4YZ 0.00138 -0.00006 -0.00414 -0.01233 -0.00517 114 12 O 1S -0.01270 0.05104 -0.01170 -0.00398 0.02694 115 2S 0.02583 -0.10843 0.02447 0.00530 -0.05638 116 2PX -0.02247 -0.00453 0.09517 -0.11808 -0.05882 117 2PY -0.06719 0.32218 -0.05468 -0.05367 0.22687 118 2PZ -0.00216 -0.00682 -0.06142 0.17440 0.07144 119 3S 0.05513 -0.19917 0.04970 0.02769 -0.09548 120 3PX -0.01611 -0.00121 0.05863 -0.07223 -0.03502 121 3PY -0.03417 0.17922 -0.02724 -0.02739 0.13312 122 3PZ -0.00251 -0.00508 -0.03728 0.10559 0.04276 123 4XX 0.00019 -0.00118 -0.00156 0.00024 -0.00165 124 4YY -0.00532 0.02122 -0.00265 -0.00552 0.01291 125 4ZZ -0.00044 -0.00164 -0.00057 0.00093 -0.00124 126 4XY -0.00316 -0.00077 0.00643 -0.00797 -0.00445 127 4XZ -0.00030 0.00109 0.00092 -0.00166 -0.00106 128 4YZ -0.00138 -0.00006 -0.00413 0.01233 0.00517 129 13 C 1S 0.00825 0.00000 0.00000 0.02008 -0.00872 130 2S -0.02019 0.00000 -0.00001 -0.04640 0.01564 131 2PX -0.11680 0.00001 -0.00002 -0.07942 -0.11686 132 2PY 0.00001 0.00509 -0.07120 0.00001 0.00002 133 2PZ 0.01887 0.00000 0.00007 0.20667 -0.04154 134 3S -0.01545 0.00000 -0.00002 -0.07357 0.05359 135 3PX -0.05160 0.00001 -0.00002 -0.06762 -0.04860 136 3PY 0.00000 0.01205 -0.01063 0.00000 0.00001 137 3PZ -0.00463 0.00000 0.00003 0.08118 -0.04055 138 4XX -0.00236 0.00000 0.00000 0.00621 -0.00487 139 4YY 0.00150 0.00000 0.00000 -0.00529 -0.00183 140 4ZZ 0.00025 0.00000 0.00000 0.00396 0.00368 141 4XY 0.00000 0.00164 0.00808 0.00000 0.00000 142 4XZ -0.00532 0.00000 0.00000 -0.00833 -0.00465 143 4YZ 0.00000 0.00075 0.00763 0.00000 0.00000 144 14 H 1S -0.07180 0.00000 0.00001 -0.00811 -0.06918 145 2S -0.05097 0.00000 0.00001 0.04037 -0.06094 146 15 H 1S 0.04578 -0.00001 0.00004 0.12193 0.03553 147 2S 0.04284 0.00000 0.00003 0.10899 0.03567 148 16 C 1S -0.00073 0.00777 0.02817 0.01593 0.00199 149 2S 0.00334 -0.01612 -0.06586 -0.03381 -0.00183 150 2PX -0.03352 0.02924 0.13591 -0.06405 -0.03564 151 2PY 0.01807 0.02764 0.21814 0.06766 -0.08006 152 2PZ 0.04604 0.02791 0.08077 -0.03472 -0.01786 153 3S -0.00951 -0.03791 -0.10650 -0.06614 -0.01884 154 3PX -0.01744 0.01625 0.06132 -0.00923 -0.02125 155 3PY 0.00777 0.00473 0.07983 0.02827 -0.01920 156 3PZ 0.02564 0.00771 0.02466 -0.00193 -0.01152 157 4XX 0.00117 0.00041 -0.00349 0.00322 0.00142 158 4YY 0.00052 0.00184 0.01374 -0.00302 -0.00518 159 4ZZ -0.00241 -0.00052 -0.00162 0.00358 0.00174 160 4XY 0.00177 -0.00080 -0.00193 0.00742 -0.00499 161 4XZ -0.00170 -0.00023 -0.00370 -0.00298 -0.00104 162 4YZ -0.00140 -0.00020 0.00273 0.00366 -0.00548 163 17 H 1S 0.01389 0.01587 0.13252 0.01564 -0.06303 164 2S 0.01401 0.02909 0.12917 0.02984 -0.05793 165 18 C 1S -0.00223 -0.00273 0.00960 -0.00959 0.01084 166 2S 0.00578 0.00440 -0.02803 0.02075 -0.02591 167 2PX -0.05101 -0.04846 -0.17794 0.04654 -0.01785 168 2PY 0.01148 0.01043 0.02250 -0.09095 0.20100 169 2PZ 0.03492 -0.03606 -0.15540 0.06309 -0.02329 170 3S 0.00526 0.01317 -0.00324 0.04657 -0.03006 171 3PX -0.02588 -0.01315 -0.03335 0.01971 -0.00485 172 3PY 0.00372 0.00571 0.01238 -0.02234 0.06555 173 3PZ 0.02157 -0.00296 -0.02965 0.02888 -0.00567 174 4XX -0.00223 -0.00087 -0.00299 -0.00410 0.00549 175 4YY 0.00065 0.00174 0.00995 0.00229 -0.00561 176 4ZZ 0.00226 0.00030 -0.00047 -0.00252 0.00506 177 4XY 0.00133 -0.00343 -0.01058 0.00299 -0.00310 178 4XZ 0.00190 0.00067 -0.00118 -0.00424 0.00524 179 4YZ -0.00131 -0.00269 -0.00969 0.00193 -0.00306 180 19 H 1S 0.01257 0.03987 0.12746 -0.06746 0.08314 181 2S 0.00860 0.03552 0.12827 -0.06588 0.08143 182 20 C 1S -0.00072 -0.00777 -0.02816 0.01595 0.00198 183 2S 0.00333 0.01612 0.06583 -0.03383 -0.00182 184 2PX -0.03351 -0.02924 -0.13593 -0.06399 -0.03567 185 2PY -0.01808 0.02764 0.21810 -0.06774 0.08011 186 2PZ 0.04605 -0.02791 -0.08081 -0.03467 -0.01792 187 3S -0.00952 0.03792 0.10646 -0.06618 -0.01881 188 3PX -0.01744 -0.01625 -0.06132 -0.00920 -0.02126 189 3PY -0.00778 0.00474 0.07981 -0.02831 0.01923 190 3PZ 0.02564 -0.00771 -0.02467 -0.00191 -0.01154 191 4XX 0.00117 -0.00041 0.00349 0.00322 0.00142 192 4YY 0.00052 -0.00184 -0.01374 -0.00302 -0.00519 193 4ZZ -0.00241 0.00052 0.00162 0.00358 0.00174 194 4XY -0.00177 -0.00080 -0.00194 -0.00742 0.00499 195 4XZ -0.00170 0.00023 0.00370 -0.00298 -0.00103 196 4YZ 0.00140 -0.00021 0.00273 -0.00366 0.00548 197 21 H 1S 0.01390 -0.01587 -0.13251 0.01570 -0.06307 198 2S 0.01402 -0.02909 -0.12915 0.02988 -0.05796 199 22 C 1S -0.00223 0.00273 -0.00961 -0.00958 0.01084 200 2S 0.00578 -0.00440 0.02805 0.02074 -0.02590 201 2PX -0.05102 0.04847 0.17799 0.04647 -0.01780 202 2PY -0.01148 0.01043 0.02256 0.09093 -0.20099 203 2PZ 0.03491 0.03605 0.15543 0.06300 -0.02323 204 3S 0.00526 -0.01318 0.00326 0.04658 -0.03006 205 3PX -0.02588 0.01315 0.03337 0.01969 -0.00484 206 3PY -0.00372 0.00571 0.01240 0.02234 -0.06555 207 3PZ 0.02156 0.00296 0.02967 0.02886 -0.00565 208 4XX -0.00223 0.00087 0.00298 -0.00410 0.00550 209 4YY 0.00065 -0.00174 -0.00995 0.00229 -0.00561 210 4ZZ 0.00226 -0.00030 0.00047 -0.00252 0.00506 211 4XY -0.00133 -0.00343 -0.01058 -0.00298 0.00309 212 4XZ 0.00190 -0.00067 0.00117 -0.00424 0.00524 213 4YZ 0.00131 -0.00269 -0.00969 -0.00193 0.00306 214 23 H 1S 0.01258 -0.03987 -0.12751 -0.06739 0.08309 215 2S 0.00861 -0.03552 -0.12832 -0.06581 0.08138 36 37 38 39 40 O O O O O Eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38104 -0.37271 1 1 C 1S -0.00033 -0.00190 -0.00078 0.00108 -0.00619 2 2S -0.00073 0.00273 0.00298 -0.00453 0.01427 3 2PX 0.03017 0.03646 0.20805 0.08520 -0.05429 4 2PY -0.08853 -0.09286 0.04277 -0.01096 0.02812 5 2PZ 0.00811 -0.07702 -0.11709 0.19900 -0.08976 6 3S 0.00371 0.00328 -0.00631 0.01498 0.03036 7 3PX -0.00481 0.02260 0.08775 -0.00264 -0.01131 8 3PY 0.00424 0.02459 -0.00400 0.01335 0.01633 9 3PZ 0.00364 -0.03105 -0.08197 0.07487 -0.03849 10 4XX -0.00377 -0.00568 0.00153 -0.00011 0.00032 11 4YY 0.00496 0.00599 -0.00262 0.00121 0.00019 12 4ZZ -0.00436 -0.00461 0.00165 -0.00046 -0.00043 13 4XY 0.00044 -0.00478 -0.00682 0.00170 0.00084 14 4XZ -0.00270 -0.00437 -0.00102 0.00141 -0.00037 15 4YZ -0.00059 0.00158 0.00866 -0.00769 0.00362 16 2 C 1S -0.00471 -0.00377 -0.00347 -0.01252 0.01470 17 2S 0.01403 0.01247 0.00364 0.02423 -0.02265 18 2PX -0.02734 0.04077 -0.01429 -0.12009 0.07603 19 2PY 0.09187 0.14865 0.00200 -0.00839 0.01159 20 2PZ -0.01498 0.01853 -0.09999 -0.07646 0.06375 21 3S -0.00574 0.00154 0.03819 0.03488 -0.09522 22 3PX -0.01689 0.00704 0.01021 -0.07779 0.02416 23 3PY 0.02959 0.04095 0.03069 0.02277 -0.03366 24 3PZ -0.01886 -0.00913 -0.03194 -0.03944 0.00954 25 4XX -0.00409 -0.00077 0.00279 -0.00274 0.00326 26 4YY 0.00393 0.00503 -0.00166 -0.00192 0.00193 27 4ZZ -0.00070 -0.00672 -0.00108 0.00556 -0.00443 28 4XY -0.00009 -0.00007 0.00218 0.01084 -0.00554 29 4XZ -0.00225 -0.00376 0.00024 0.00274 -0.00136 30 4YZ -0.00094 -0.00132 0.00930 0.00619 -0.00598 31 3 C 1S -0.00470 -0.00377 0.00347 0.01252 -0.01470 32 2S 0.01403 0.01247 -0.00364 -0.02423 0.02266 33 2PX -0.02735 0.04076 0.01433 0.12009 -0.07603 34 2PY -0.09187 -0.14866 0.00189 -0.00839 0.01160 35 2PZ -0.01496 0.01846 0.10000 0.07642 -0.06375 36 3S -0.00576 0.00156 -0.03819 -0.03488 0.09522 37 3PX -0.01691 0.00704 -0.01020 0.07779 -0.02416 38 3PY -0.02958 -0.04096 0.03067 0.02277 -0.03366 39 3PZ -0.01885 -0.00915 0.03194 0.03942 -0.00954 40 4XX -0.00409 -0.00077 -0.00279 0.00274 -0.00326 41 4YY 0.00393 0.00502 0.00166 0.00191 -0.00193 42 4ZZ -0.00070 -0.00672 0.00108 -0.00556 0.00443 43 4XY 0.00009 0.00007 0.00218 0.01084 -0.00554 44 4XZ -0.00225 -0.00376 -0.00024 -0.00274 0.00136 45 4YZ 0.00094 0.00131 0.00930 0.00619 -0.00598 46 4 C 1S -0.00033 -0.00190 0.00077 -0.00107 0.00619 47 2S -0.00074 0.00273 -0.00298 0.00452 -0.01427 48 2PX 0.03013 0.03660 -0.20804 -0.08520 0.05429 49 2PY 0.08854 0.09282 0.04286 -0.01095 0.02812 50 2PZ 0.00816 -0.07712 0.11704 -0.19898 0.08975 51 3S 0.00372 0.00327 0.00631 -0.01499 -0.03035 52 3PX -0.00484 0.02267 -0.08774 0.00264 0.01131 53 3PY -0.00425 -0.02459 -0.00401 0.01335 0.01633 54 3PZ 0.00367 -0.03111 0.08195 -0.07485 0.03848 55 4XX -0.00377 -0.00568 -0.00154 0.00010 -0.00032 56 4YY 0.00496 0.00598 0.00262 -0.00121 -0.00019 57 4ZZ -0.00436 -0.00460 -0.00165 0.00046 0.00043 58 4XY -0.00044 0.00478 -0.00682 0.00170 0.00084 59 4XZ -0.00270 -0.00437 0.00102 -0.00141 0.00037 60 4YZ 0.00059 -0.00159 0.00866 -0.00769 0.00362 61 5 C 1S -0.00412 0.00430 -0.00516 -0.01327 0.00737 62 2S 0.01208 -0.00970 0.00957 0.02126 -0.01427 63 2PX 0.00174 0.05217 0.04314 0.12773 -0.04885 64 2PY -0.08357 -0.07068 0.00618 0.00851 -0.00378 65 2PZ -0.02455 -0.00119 0.09496 0.06779 -0.02436 66 3S 0.00461 -0.02646 0.00818 0.10255 -0.03981 67 3PX 0.01426 0.03550 0.01563 0.05065 -0.02695 68 3PY -0.01751 -0.02162 -0.00941 -0.06120 0.02497 69 3PZ -0.00822 0.00744 0.05747 0.02084 -0.00936 70 4XX -0.00381 -0.00325 0.00464 0.00074 -0.00085 71 4YY 0.00341 0.00163 0.00009 -0.00227 0.00165 72 4ZZ -0.00128 0.00080 -0.00381 0.00235 -0.00135 73 4XY -0.00171 -0.00036 0.00330 0.01274 -0.00517 74 4XZ -0.00227 -0.00225 -0.00005 0.00381 -0.00217 75 4YZ -0.00041 -0.00066 0.00918 0.00645 -0.00269 76 6 C 1S -0.00412 0.00430 0.00516 0.01327 -0.00737 77 2S 0.01208 -0.00969 -0.00958 -0.02126 0.01427 78 2PX 0.00174 0.05219 -0.04312 -0.12776 0.04886 79 2PY 0.08357 0.07067 0.00625 0.00852 -0.00379 80 2PZ -0.02457 -0.00113 -0.09494 -0.06777 0.02435 81 3S 0.00461 -0.02646 -0.00820 -0.10254 0.03981 82 3PX 0.01426 0.03550 -0.01562 -0.05067 0.02695 83 3PY 0.01751 0.02162 -0.00939 -0.06120 0.02497 84 3PZ -0.00824 0.00748 -0.05745 -0.02083 0.00936 85 4XX -0.00381 -0.00325 -0.00464 -0.00073 0.00085 86 4YY 0.00340 0.00163 -0.00009 0.00227 -0.00165 87 4ZZ -0.00128 0.00080 0.00381 -0.00235 0.00135 88 4XY 0.00171 0.00036 0.00331 0.01274 -0.00517 89 4XZ -0.00227 -0.00225 0.00005 -0.00381 0.00217 90 4YZ 0.00041 0.00065 0.00918 0.00645 -0.00269 91 7 H 1S -0.01357 -0.06535 0.05997 0.09676 -0.07607 92 2S -0.02449 -0.07020 0.06328 0.07596 -0.06867 93 8 H 1S -0.01358 -0.06532 -0.06002 -0.09674 0.07607 94 2S -0.02451 -0.07016 -0.06333 -0.07595 0.06867 95 9 H 1S -0.03386 -0.00985 0.06325 0.10723 -0.04448 96 2S -0.04077 -0.01751 0.05318 0.09860 -0.03892 97 10 H 1S -0.03387 -0.00982 -0.06326 -0.10724 0.04448 98 2S -0.04077 -0.01748 -0.05320 -0.09861 0.03892 99 11 O 1S 0.01432 0.01440 0.00138 -0.00037 0.00101 100 2S -0.02885 -0.03001 -0.00487 0.00248 -0.00066 101 2PX -0.00293 0.03263 -0.21613 -0.05117 0.05206 102 2PY -0.11637 -0.14646 0.01174 -0.00882 -0.01360 103 2PZ 0.02505 -0.05880 0.16059 -0.21689 0.10465 104 3S -0.05861 -0.04987 0.00520 -0.00745 -0.00972 105 3PX -0.00044 0.02005 -0.13498 -0.03052 0.03308 106 3PY -0.06473 -0.08642 0.00502 -0.00478 -0.00724 107 3PZ 0.01586 -0.03622 0.10065 -0.13733 0.06471 108 4XX -0.00024 -0.00157 0.00131 0.00098 -0.00061 109 4YY 0.00683 0.00873 -0.00308 0.00184 0.00119 110 4ZZ -0.00022 -0.00171 0.00049 -0.00146 0.00128 111 4XY -0.00030 -0.00180 0.01497 0.00381 -0.00313 112 4XZ -0.00061 0.00008 -0.00200 0.00117 -0.00021 113 4YZ -0.00169 0.00416 -0.01068 0.01463 -0.00682 114 12 O 1S 0.01432 0.01440 -0.00137 0.00037 -0.00101 115 2S -0.02885 -0.03001 0.00485 -0.00248 0.00066 116 2PX -0.00286 0.03250 0.21613 0.05116 -0.05206 117 2PY 0.11637 0.14645 0.01183 -0.00883 -0.01360 118 2PZ 0.02498 -0.05867 -0.16062 0.21691 -0.10465 119 3S -0.05861 -0.04987 -0.00523 0.00745 0.00972 120 3PX -0.00040 0.01996 0.13499 0.03052 -0.03308 121 3PY 0.06474 0.08642 0.00508 -0.00478 -0.00724 122 3PZ 0.01582 -0.03614 -0.10067 0.13735 -0.06471 123 4XX -0.00024 -0.00157 -0.00131 -0.00098 0.00061 124 4YY 0.00683 0.00873 0.00308 -0.00184 -0.00119 125 4ZZ -0.00022 -0.00171 -0.00049 0.00146 -0.00128 126 4XY 0.00031 0.00179 0.01497 0.00381 -0.00313 127 4XZ -0.00060 0.00008 0.00200 -0.00117 0.00021 128 4YZ 0.00168 -0.00415 -0.01069 0.01463 -0.00682 129 13 C 1S 0.01190 0.01589 0.00000 0.00000 0.00000 130 2S -0.01829 -0.03814 -0.00001 0.00000 -0.00001 131 2PX -0.09810 0.21476 0.00010 0.00001 0.00002 132 2PY -0.00002 -0.00002 0.02922 0.17810 0.32834 133 2PZ -0.09380 0.23177 0.00007 -0.00001 0.00001 134 3S -0.08345 -0.08308 -0.00002 -0.00001 -0.00001 135 3PX -0.03163 0.10661 0.00005 0.00000 0.00001 136 3PY -0.00001 -0.00001 0.00136 0.08324 0.17469 137 3PZ -0.02241 0.11671 0.00003 -0.00001 0.00001 138 4XX -0.00943 0.01601 0.00001 0.00000 0.00000 139 4YY 0.01295 -0.00956 0.00000 0.00000 0.00000 140 4ZZ -0.00534 -0.00040 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 -0.00158 -0.00477 -0.00450 142 4XZ -0.00533 0.00514 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 -0.00397 -0.00514 -0.01171 144 14 H 1S -0.10256 0.16996 0.00007 0.00000 0.00001 145 2S -0.09309 0.14411 0.00007 0.00000 0.00001 146 15 H 1S -0.02218 0.02049 0.00000 -0.00001 0.00000 147 2S -0.01464 0.02544 0.00000 -0.00001 0.00000 148 16 C 1S -0.00922 0.00481 -0.00446 -0.00273 0.00257 149 2S 0.01084 -0.01298 0.01126 0.00870 0.00200 150 2PX 0.13818 -0.08951 -0.04099 0.01883 0.11593 151 2PY 0.08441 0.11479 -0.12574 -0.09488 -0.19334 152 2PZ 0.16832 -0.10289 -0.05824 0.11251 0.16182 153 3S 0.07768 -0.00606 0.00937 0.00151 -0.05801 154 3PX 0.04449 -0.03130 0.01127 0.00328 0.05940 155 3PY 0.00245 0.02231 -0.05116 -0.03035 -0.04330 156 3PZ 0.07269 -0.02621 -0.01871 0.05731 0.07595 157 4XX -0.00753 0.00399 0.00434 0.00022 -0.00009 158 4YY 0.01359 -0.00385 -0.00862 -0.00358 -0.00830 159 4ZZ -0.00509 0.00079 0.00091 0.00144 0.00777 160 4XY 0.00427 0.00478 0.00041 -0.00241 -0.00544 161 4XZ -0.00578 0.00562 0.00080 0.00181 0.00015 162 4YZ 0.00243 0.00949 -0.00228 -0.00514 -0.01007 163 17 H 1S 0.11136 0.03824 -0.08528 -0.04242 -0.09671 164 2S 0.09829 0.03387 -0.05937 -0.04727 -0.09822 165 18 C 1S 0.00198 -0.02063 -0.01116 -0.00864 -0.00893 166 2S -0.00108 0.04962 0.02495 0.01693 0.00752 167 2PX -0.13348 0.12189 0.07231 -0.06110 -0.10740 168 2PY -0.27878 -0.08482 -0.00279 0.00606 -0.00243 169 2PZ -0.03772 0.08819 0.05295 -0.01559 -0.08074 170 3S -0.02254 0.06026 0.04829 0.04393 0.12356 171 3PX -0.06917 0.04367 0.02319 -0.02426 -0.00231 172 3PY -0.10142 -0.01393 -0.00404 -0.01218 -0.05005 173 3PZ -0.02062 0.02914 0.02346 0.00396 -0.00310 174 4XX -0.00744 -0.00380 0.00194 -0.00109 0.00027 175 4YY 0.00765 0.00372 -0.00504 -0.00115 -0.00240 176 4ZZ -0.00143 -0.00665 -0.00025 0.00279 0.00285 177 4XY 0.00315 0.00381 0.00363 -0.00617 -0.01133 178 4XZ -0.00516 -0.00528 0.00148 0.00323 0.00403 179 4YZ 0.00150 0.00457 0.00262 -0.00285 -0.00901 180 19 H 1S -0.04768 -0.09443 -0.03836 0.04826 0.09576 181 2S -0.04906 -0.10185 -0.04081 0.04568 0.11133 182 20 C 1S -0.00922 0.00481 0.00447 0.00273 -0.00257 183 2S 0.01085 -0.01298 -0.01127 -0.00869 -0.00200 184 2PX 0.13817 -0.08953 0.04087 -0.01882 -0.11594 185 2PY -0.08440 -0.11469 -0.12578 -0.09490 -0.19337 186 2PZ 0.16837 -0.10291 0.05814 -0.11248 -0.16180 187 3S 0.07768 -0.00607 -0.00940 -0.00150 0.05801 188 3PX 0.04448 -0.03129 -0.01132 -0.00328 -0.05940 189 3PY -0.00245 -0.02228 -0.05116 -0.03036 -0.04330 190 3PZ 0.07271 -0.02622 0.01868 -0.05729 -0.07593 191 4XX -0.00753 0.00400 -0.00434 -0.00022 0.00009 192 4YY 0.01360 -0.00385 0.00861 0.00358 0.00830 193 4ZZ -0.00509 0.00080 -0.00091 -0.00144 -0.00777 194 4XY -0.00426 -0.00478 0.00041 -0.00241 -0.00544 195 4XZ -0.00578 0.00562 -0.00080 -0.00181 -0.00015 196 4YZ -0.00243 -0.00949 -0.00229 -0.00514 -0.01007 197 21 H 1S 0.11136 0.03818 0.08527 0.04244 0.09673 198 2S 0.09829 0.03383 0.05937 0.04729 0.09824 199 22 C 1S 0.00198 -0.02064 0.01114 0.00864 0.00893 200 2S -0.00108 0.04964 -0.02492 -0.01693 -0.00751 201 2PX -0.13347 0.12193 -0.07221 0.06109 0.10741 202 2PY 0.27879 0.08481 -0.00284 0.00609 -0.00238 203 2PZ -0.03773 0.08820 -0.05287 0.01558 0.08074 204 3S -0.02253 0.06029 -0.04825 -0.04393 -0.12355 205 3PX -0.06917 0.04368 -0.02315 0.02425 0.00230 206 3PY 0.10143 0.01394 -0.00407 -0.01217 -0.05003 207 3PZ -0.02062 0.02915 -0.02343 -0.00396 0.00311 208 4XX -0.00745 -0.00380 -0.00194 0.00109 -0.00027 209 4YY 0.00765 0.00372 0.00504 0.00115 0.00240 210 4ZZ -0.00143 -0.00665 0.00024 -0.00279 -0.00285 211 4XY -0.00314 -0.00381 0.00363 -0.00618 -0.01133 212 4XZ -0.00515 -0.00528 -0.00148 -0.00323 -0.00403 213 4YZ -0.00150 -0.00457 0.00262 -0.00286 -0.00901 214 23 H 1S -0.04767 -0.09444 0.03832 -0.04827 -0.09579 215 2S -0.04905 -0.10186 0.04077 -0.04569 -0.11136 41 42 43 44 45 O O O O O Eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 1 1 C 1S 0.00318 -0.00002 -0.00346 -0.00091 -0.00289 2 2S -0.00752 0.00325 0.00997 0.00302 0.00220 3 2PX -0.00749 0.03055 0.05896 -0.05254 -0.00992 4 2PY -0.02021 0.00385 0.01387 0.00110 0.00053 5 2PZ 0.02302 -0.03495 0.04637 -0.03390 -0.02444 6 3S -0.01500 -0.00568 0.01060 -0.00295 0.02759 7 3PX -0.00594 0.02047 -0.00038 0.04549 0.00109 8 3PY -0.00849 -0.00628 0.00782 -0.00407 0.02404 9 3PZ 0.02293 -0.03990 0.00693 0.03278 -0.00343 10 4XX -0.00705 -0.00597 -0.00681 0.00477 -0.01238 11 4YY 0.00204 -0.00205 0.00225 -0.00189 0.00470 12 4ZZ 0.00528 0.00911 0.00531 -0.00272 0.00541 13 4XY 0.00034 -0.01204 0.02349 -0.02616 0.00188 14 4XZ 0.00199 0.00028 0.00445 -0.00088 0.00304 15 4YZ -0.00295 0.01878 0.00672 -0.01586 -0.01355 16 2 C 1S -0.00376 0.00171 0.02202 -0.01777 0.01663 17 2S 0.01219 -0.00522 -0.03694 0.03352 -0.02867 18 2PX 0.07544 -0.01724 -0.00834 0.05840 0.23338 19 2PY 0.02549 0.00572 0.01568 -0.14462 0.06176 20 2PZ -0.13454 0.01348 -0.16649 0.06626 -0.17924 21 3S 0.00420 -0.00959 -0.19024 0.12740 -0.09249 22 3PX 0.06372 -0.01747 0.01696 0.03848 0.16103 23 3PY 0.00944 0.00717 -0.04333 -0.07395 0.05132 24 3PZ -0.08008 0.02568 -0.11863 0.04706 -0.14852 25 4XX -0.00481 0.00006 -0.00248 0.00125 0.00582 26 4YY 0.00159 -0.00055 0.00324 -0.00460 -0.00031 27 4ZZ 0.00309 0.00049 0.00191 0.00166 -0.00260 28 4XY 0.00345 -0.00173 0.00111 0.00067 0.00823 29 4XZ 0.00257 -0.00017 0.00520 0.00153 -0.00221 30 4YZ -0.00159 0.00186 0.01134 0.00193 -0.00808 31 3 C 1S -0.00376 0.00171 -0.02203 -0.01774 0.01663 32 2S 0.01220 -0.00522 0.03696 0.03348 -0.02866 33 2PX 0.07542 -0.01725 0.00854 0.05841 0.23338 34 2PY -0.02549 -0.00572 0.01583 0.14459 -0.06178 35 2PZ -0.13455 0.01348 0.16649 0.06605 -0.17935 36 3S 0.00420 -0.00959 0.19033 0.12717 -0.09255 37 3PX 0.06370 -0.01748 -0.01683 0.03851 0.16105 38 3PY -0.00944 -0.00717 -0.04326 0.07400 -0.05131 39 3PZ -0.08009 0.02567 0.11862 0.04691 -0.14860 40 4XX -0.00481 0.00006 0.00249 0.00125 0.00582 41 4YY 0.00159 -0.00055 -0.00325 -0.00459 -0.00031 42 4ZZ 0.00309 0.00049 -0.00191 0.00167 -0.00260 43 4XY -0.00345 0.00173 0.00110 -0.00068 -0.00823 44 4XZ 0.00257 -0.00017 -0.00520 0.00154 -0.00221 45 4YZ 0.00159 -0.00186 0.01135 -0.00194 0.00808 46 4 C 1S 0.00318 -0.00002 0.00345 -0.00091 -0.00289 47 2S -0.00753 0.00326 -0.00996 0.00303 0.00221 48 2PX -0.00746 0.03055 -0.05903 -0.05247 -0.00989 49 2PY 0.02021 -0.00385 0.01387 -0.00112 -0.00053 50 2PZ 0.02302 -0.03495 -0.04642 -0.03385 -0.02442 51 3S -0.01499 -0.00567 -0.01058 -0.00294 0.02759 52 3PX -0.00593 0.02047 0.00043 0.04549 0.00109 53 3PY 0.00848 0.00626 0.00782 0.00405 -0.02404 54 3PZ 0.02293 -0.03989 -0.00689 0.03280 -0.00342 55 4XX -0.00705 -0.00597 0.00682 0.00477 -0.01238 56 4YY 0.00204 -0.00205 -0.00225 -0.00189 0.00470 57 4ZZ 0.00528 0.00911 -0.00531 -0.00271 0.00542 58 4XY -0.00034 0.01204 0.02352 0.02613 -0.00189 59 4XZ 0.00199 0.00028 -0.00445 -0.00087 0.00304 60 4YZ 0.00295 -0.01878 0.00675 0.01586 0.01355 61 5 C 1S 0.00149 -0.00126 0.02469 0.01619 0.00579 62 2S -0.00502 0.00186 -0.05216 -0.03277 -0.01321 63 2PX -0.06100 -0.20300 0.08500 0.06553 -0.02642 64 2PY -0.00644 0.01329 -0.03032 -0.14136 -0.01973 65 2PZ 0.08651 0.25864 0.05954 0.06098 0.08579 66 3S -0.00166 0.01717 -0.17536 -0.11412 -0.04008 67 3PX -0.03976 -0.14218 0.04593 0.04284 -0.01923 68 3PY -0.00259 0.00900 0.03226 -0.06437 -0.01427 69 3PZ 0.05519 0.18166 0.02130 0.03877 0.05954 70 4XX 0.00049 0.00141 0.00076 -0.00188 -0.00154 71 4YY 0.00006 -0.00037 0.00238 0.00376 -0.00007 72 4ZZ -0.00068 -0.00042 0.00035 -0.00156 0.00152 73 4XY 0.00226 0.00956 0.00646 -0.00151 0.00165 74 4XZ -0.00137 -0.00023 -0.00053 -0.00206 0.00103 75 4YZ -0.00308 -0.01268 0.00368 -0.00255 -0.00197 76 6 C 1S 0.00149 -0.00126 -0.02466 0.01622 0.00580 77 2S -0.00502 0.00186 0.05211 -0.03283 -0.01324 78 2PX -0.06099 -0.20299 -0.08492 0.06564 -0.02637 79 2PY 0.00644 -0.01329 -0.03012 0.14139 0.01974 80 2PZ 0.08653 0.25864 -0.05942 0.06106 0.08582 81 3S -0.00163 0.01717 0.17520 -0.11433 -0.04014 82 3PX -0.03976 -0.14218 -0.04588 0.04290 -0.01921 83 3PY 0.00260 -0.00900 0.03235 0.06432 0.01427 84 3PZ 0.05520 0.18167 -0.02122 0.03880 0.05955 85 4XX 0.00049 0.00141 -0.00076 -0.00188 -0.00154 86 4YY 0.00006 -0.00037 -0.00237 0.00376 -0.00007 87 4ZZ -0.00068 -0.00041 -0.00035 -0.00156 0.00152 88 4XY -0.00226 -0.00957 0.00646 0.00150 -0.00165 89 4XZ -0.00137 -0.00023 0.00053 -0.00206 0.00103 90 4YZ 0.00308 0.01268 0.00368 0.00255 0.00197 91 7 H 1S 0.03794 -0.00391 0.08173 0.01819 -0.01598 92 2S 0.02332 0.01345 0.10516 -0.01162 -0.00400 93 8 H 1S 0.03794 -0.00391 -0.08171 0.01830 -0.01593 94 2S 0.02332 0.01345 -0.10518 -0.01150 -0.00393 95 9 H 1S -0.00383 0.00039 0.03853 -0.02170 0.00481 96 2S -0.00292 -0.00253 0.07257 0.00567 0.01358 97 10 H 1S -0.00382 0.00040 -0.03856 -0.02166 0.00483 98 2S -0.00291 -0.00253 -0.07256 0.00575 0.01362 99 11 O 1S 0.00079 -0.00005 -0.00015 -0.00007 -0.00089 100 2S -0.00008 0.00234 0.00162 0.00100 0.00097 101 2PX -0.02115 0.13855 0.28131 0.36069 -0.04743 102 2PY -0.01199 -0.03455 -0.02935 -0.01506 -0.00188 103 2PZ 0.05082 -0.22519 0.06676 0.22525 0.13322 104 3S -0.00766 -0.00808 -0.00410 -0.00331 0.01280 105 3PX -0.01301 0.09986 0.20427 0.25743 -0.03766 106 3PY -0.00580 -0.02218 -0.01939 -0.01011 -0.00224 107 3PZ 0.03193 -0.15989 0.04787 0.15892 0.10236 108 4XX -0.00029 -0.00124 -0.00069 -0.00176 -0.00143 109 4YY 0.00058 0.00303 0.00203 0.00121 -0.00077 110 4ZZ 0.00133 -0.00009 -0.00016 0.00134 0.00091 111 4XY 0.00123 -0.00684 -0.00982 -0.01259 0.00255 112 4XZ -0.00018 0.00183 0.00025 0.00027 -0.00081 113 4YZ -0.00270 0.01074 -0.00135 -0.00776 -0.00515 114 12 O 1S 0.00079 -0.00005 0.00015 -0.00007 -0.00089 115 2S -0.00008 0.00233 -0.00162 0.00100 0.00098 116 2PX -0.02118 0.13854 -0.28089 0.36103 -0.04730 117 2PY 0.01198 0.03453 -0.02931 0.01506 0.00191 118 2PZ 0.05082 -0.22519 -0.06639 0.22531 0.13321 119 3S -0.00766 -0.00808 0.00410 -0.00331 0.01280 120 3PX -0.01303 0.09985 -0.20397 0.25769 -0.03756 121 3PY 0.00580 0.02217 -0.01936 0.01011 0.00226 122 3PZ 0.03193 -0.15989 -0.04761 0.15896 0.10236 123 4XX -0.00029 -0.00124 0.00068 -0.00176 -0.00143 124 4YY 0.00058 0.00303 -0.00203 0.00121 -0.00077 125 4ZZ 0.00133 -0.00009 0.00017 0.00134 0.00091 126 4XY -0.00123 0.00684 -0.00980 0.01260 -0.00255 127 4XZ -0.00018 0.00183 -0.00025 0.00027 -0.00081 128 4YZ 0.00270 -0.01074 -0.00133 0.00776 0.00515 129 13 C 1S -0.00274 0.00847 0.00000 0.00334 -0.01662 130 2S 0.00119 -0.01607 0.00001 -0.00670 0.05134 131 2PX 0.16280 -0.08120 -0.00001 -0.00356 -0.01669 132 2PY -0.00002 0.00000 -0.02128 0.00001 0.00000 133 2PZ -0.14228 -0.00201 -0.00001 0.01588 -0.06217 134 3S 0.03594 -0.05124 0.00000 -0.01393 0.01108 135 3PX 0.04669 -0.04565 -0.00001 -0.00055 -0.00422 136 3PY -0.00001 0.00000 -0.02628 0.00002 0.00000 137 3PZ -0.11016 -0.03206 0.00001 -0.00027 0.03604 138 4XX 0.00742 -0.00392 0.00000 0.00066 -0.00434 139 4YY 0.00390 0.00187 0.00000 -0.00092 0.00504 140 4ZZ -0.01369 0.00183 0.00000 0.00141 -0.00073 141 4XY 0.00000 0.00000 0.01059 -0.00001 0.00000 142 4XZ 0.01986 -0.00526 0.00000 -0.00144 0.00370 143 4YZ 0.00000 0.00000 -0.00694 0.00000 0.00000 144 14 H 1S 0.10082 -0.04448 -0.00001 -0.00416 -0.00708 145 2S 0.14070 0.01804 -0.00001 -0.00165 -0.02449 146 15 H 1S -0.16756 0.03076 0.00000 0.01163 -0.02251 147 2S -0.16393 0.04603 -0.00001 0.02098 -0.08075 148 16 C 1S -0.00224 -0.00310 -0.01208 0.00012 -0.01468 149 2S 0.01422 0.00728 0.02579 -0.00121 0.03277 150 2PX -0.10493 0.02256 0.16668 0.00646 0.01490 151 2PY -0.02168 0.00794 -0.03034 0.00406 -0.01720 152 2PZ 0.10356 0.00533 -0.14449 -0.01369 0.01562 153 3S -0.04557 0.01529 0.05106 0.00910 0.07306 154 3PX -0.05189 -0.00340 0.14302 0.00752 0.01326 155 3PY 0.02448 0.01534 0.01445 0.01608 -0.04168 156 3PZ 0.06367 0.00979 -0.08553 0.00239 0.00975 157 4XX 0.00929 -0.00292 -0.00178 0.00191 -0.01477 158 4YY -0.00009 0.00170 -0.00177 -0.00109 0.00687 159 4ZZ -0.01133 0.00192 0.00317 -0.00013 0.00263 160 4XY -0.00003 0.00053 -0.00161 0.00035 -0.00042 161 4XZ 0.00332 -0.00154 -0.00061 -0.00140 0.00968 162 4YZ -0.00397 0.00065 0.00034 -0.00028 0.00033 163 17 H 1S -0.00733 0.01187 -0.01802 -0.00418 0.02233 164 2S -0.01584 -0.01430 -0.06852 -0.03516 0.04383 165 18 C 1S -0.00620 0.00380 0.00256 -0.00144 0.00152 166 2S 0.01258 -0.00785 -0.00829 0.00215 0.00387 167 2PX -0.13634 0.01021 0.05251 -0.01127 0.16239 168 2PY 0.05207 -0.01510 -0.00851 -0.00319 -0.01330 169 2PZ 0.20492 -0.04186 -0.09457 0.01623 -0.19262 170 3S 0.03472 -0.01756 0.04075 0.01395 -0.03321 171 3PX -0.07969 0.01088 0.06274 -0.00535 0.11111 172 3PY 0.02174 -0.01153 -0.01859 0.00097 -0.00665 173 3PZ 0.13245 -0.03006 -0.04921 0.01320 -0.14642 174 4XX -0.00499 0.00089 0.00715 0.00023 0.00035 175 4YY -0.00055 0.00010 -0.00064 0.00006 0.00137 176 4ZZ 0.00521 -0.00007 -0.00524 -0.00072 0.00062 177 4XY 0.00458 -0.00084 0.00270 0.00108 -0.00738 178 4XZ 0.00450 -0.00063 -0.00082 0.00001 0.00263 179 4YZ -0.00671 0.00098 -0.00649 -0.00074 0.00699 180 19 H 1S 0.00656 0.00182 0.01348 -0.00266 0.00873 181 2S 0.01247 0.00354 0.02181 -0.00434 0.00907 182 20 C 1S -0.00224 -0.00310 0.01207 0.00010 -0.01469 183 2S 0.01422 0.00728 -0.02579 -0.00118 0.03279 184 2PX -0.10496 0.02256 -0.16666 0.00669 0.01502 185 2PY 0.02172 -0.00794 -0.03030 -0.00402 0.01723 186 2PZ 0.10357 0.00534 0.14448 -0.01388 0.01553 187 3S -0.04557 0.01528 -0.05102 0.00917 0.07309 188 3PX -0.05191 -0.00341 -0.14299 0.00771 0.01337 189 3PY -0.02445 -0.01533 0.01448 -0.01609 0.04167 190 3PZ 0.06368 0.00979 0.08552 0.00227 0.00969 191 4XX 0.00929 -0.00292 0.00177 0.00191 -0.01477 192 4YY -0.00009 0.00170 0.00177 -0.00109 0.00686 193 4ZZ -0.01133 0.00192 -0.00317 -0.00013 0.00264 194 4XY 0.00003 -0.00053 -0.00161 -0.00035 0.00042 195 4XZ 0.00332 -0.00154 0.00062 -0.00140 0.00968 196 4YZ 0.00397 -0.00065 0.00034 0.00028 -0.00033 197 21 H 1S -0.00735 0.01187 0.01803 -0.00420 0.02232 198 2S -0.01586 -0.01429 0.06849 -0.03524 0.04378 199 22 C 1S -0.00620 0.00380 -0.00256 -0.00143 0.00152 200 2S 0.01259 -0.00785 0.00830 0.00214 0.00387 201 2PX -0.13633 0.01021 -0.05241 -0.01120 0.16242 202 2PY -0.05205 0.01509 -0.00850 0.00321 0.01328 203 2PZ 0.20495 -0.04186 0.09448 0.01610 -0.19269 204 3S 0.03474 -0.01757 -0.04076 0.01399 -0.03317 205 3PX -0.07969 0.01087 -0.06268 -0.00527 0.11115 206 3PY -0.02172 0.01152 -0.01858 -0.00095 0.00665 207 3PZ 0.13246 -0.03006 0.04915 0.01313 -0.14646 208 4XX -0.00499 0.00089 -0.00715 0.00023 0.00036 209 4YY -0.00055 0.00010 0.00064 0.00006 0.00136 210 4ZZ 0.00521 -0.00007 0.00524 -0.00073 0.00061 211 4XY -0.00458 0.00084 0.00270 -0.00108 0.00738 212 4XZ 0.00450 -0.00063 0.00082 0.00001 0.00263 213 4YZ 0.00671 -0.00098 -0.00649 0.00075 -0.00698 214 23 H 1S 0.00655 0.00182 -0.01348 -0.00264 0.00874 215 2S 0.01245 0.00354 -0.02180 -0.00431 0.00909 46 47 48 49 50 O V V V V Eigenvalues -- -0.24350 -0.09990 -0.03683 -0.01298 0.03531 1 1 C 1S -0.00396 -0.00331 -0.00756 -0.00921 0.00142 2 2S 0.01351 0.00856 0.02408 0.02332 -0.01039 3 2PX -0.08415 0.11935 -0.10294 -0.03181 -0.19130 4 2PY 0.00943 0.03388 0.00508 0.02338 -0.04194 5 2PZ -0.06255 -0.19229 0.08892 -0.03247 0.31041 6 3S -0.00738 0.03156 0.03798 0.04164 0.02999 7 3PX -0.01024 0.09621 -0.09619 0.00148 -0.25216 8 3PY -0.00457 0.02046 0.04891 -0.04228 -0.07917 9 3PZ -0.00543 -0.13230 0.08527 -0.01964 0.33905 10 4XX -0.00053 0.00322 0.00448 -0.02231 -0.00185 11 4YY 0.00045 0.00456 -0.00091 0.00260 -0.00034 12 4ZZ 0.00030 -0.00673 -0.00325 0.01807 0.00289 13 4XY -0.01701 0.01336 -0.00625 -0.00339 -0.00773 14 4XZ 0.00266 0.00034 -0.00033 0.00445 -0.00304 15 4YZ -0.01994 -0.02037 0.00700 -0.00210 0.00864 16 2 C 1S -0.02793 0.01035 -0.01065 0.02832 0.01536 17 2S 0.05709 -0.01704 0.03660 -0.05547 -0.02298 18 2PX 0.14244 0.09312 -0.06774 0.20340 0.14223 19 2PY -0.04084 0.02113 -0.01029 0.03902 0.05004 20 2PZ -0.02143 -0.06582 0.08548 -0.16824 -0.11652 21 3S 0.20120 -0.06004 -0.02757 -0.12544 -0.17786 22 3PX 0.09681 0.07877 -0.11620 0.28377 0.19105 23 3PY 0.03319 -0.00034 0.01369 0.11861 0.09246 24 3PZ -0.03701 -0.08738 0.10112 -0.16481 -0.11831 25 4XX -0.00308 0.01076 -0.00866 0.00665 -0.01327 26 4YY -0.00159 -0.00087 0.00268 0.00207 0.00072 27 4ZZ -0.00344 -0.00574 0.00209 -0.00099 0.01818 28 4XY -0.00889 -0.00457 -0.00618 -0.01023 0.01367 29 4XZ 0.00529 -0.00589 0.01586 -0.00012 0.00148 30 4YZ 0.00167 0.00369 0.00424 0.00828 -0.01497 31 3 C 1S 0.02794 -0.01035 -0.01065 -0.02832 0.01536 32 2S -0.05709 0.01703 0.03659 0.05546 -0.02296 33 2PX -0.14240 -0.09311 -0.06775 -0.20338 0.14222 34 2PY -0.04082 0.02112 0.01031 0.03901 -0.05005 35 2PZ 0.02143 0.06582 0.08550 0.16824 -0.11654 36 3S -0.20122 0.06004 -0.02754 0.12542 -0.17788 37 3PX -0.09677 -0.07877 -0.11621 -0.28374 0.19101 38 3PY 0.03320 -0.00034 -0.01369 0.11864 -0.09245 39 3PZ 0.03700 0.08737 0.10114 0.16481 -0.11838 40 4XX 0.00308 -0.01076 -0.00866 -0.00665 -0.01327 41 4YY 0.00159 0.00087 0.00268 -0.00207 0.00072 42 4ZZ 0.00344 0.00574 0.00209 0.00099 0.01818 43 4XY -0.00889 -0.00457 0.00618 -0.01023 -0.01366 44 4XZ -0.00529 0.00589 0.01586 0.00012 0.00148 45 4YZ 0.00167 0.00369 -0.00424 0.00828 0.01496 46 4 C 1S 0.00396 0.00331 -0.00756 0.00921 0.00142 47 2S -0.01350 -0.00856 0.02408 -0.02331 -0.01039 48 2PX 0.08414 -0.11936 -0.10294 0.03182 -0.19131 49 2PY 0.00942 0.03389 -0.00507 0.02338 0.04196 50 2PZ 0.06255 0.19229 0.08891 0.03248 0.31040 51 3S 0.00739 -0.03155 0.03796 -0.04166 0.03001 52 3PX 0.01024 -0.09621 -0.09620 -0.00148 -0.25219 53 3PY -0.00458 0.02046 -0.04888 -0.04229 0.07917 54 3PZ 0.00543 0.13230 0.08526 0.01966 0.33903 55 4XX 0.00053 -0.00322 0.00449 0.02231 -0.00185 56 4YY -0.00045 -0.00456 -0.00091 -0.00260 -0.00034 57 4ZZ -0.00030 0.00673 -0.00326 -0.01807 0.00289 58 4XY -0.01700 0.01336 0.00625 -0.00339 0.00773 59 4XZ -0.00266 -0.00034 -0.00033 -0.00445 -0.00304 60 4YZ -0.01994 -0.02037 -0.00700 -0.00210 -0.00864 61 5 C 1S -0.02582 -0.00161 0.00341 -0.00476 -0.00123 62 2S 0.05206 -0.00068 -0.00781 0.01564 0.00458 63 2PX -0.08507 -0.14137 0.05272 0.13646 0.08411 64 2PY 0.03268 0.00614 -0.00726 0.01406 -0.01185 65 2PZ -0.05944 0.17837 -0.05795 -0.20978 -0.08534 66 3S 0.19540 0.02018 -0.01504 -0.01571 0.03487 67 3PX -0.04091 -0.15902 0.05834 0.22548 0.10743 68 3PY -0.03914 0.01921 0.00543 0.04871 0.00709 69 3PZ -0.02353 0.19069 -0.04497 -0.27384 -0.10899 70 4XX -0.00102 0.00574 0.00727 -0.00114 0.01503 71 4YY -0.00224 0.00068 -0.00043 0.00138 0.00200 72 4ZZ -0.00139 -0.00800 -0.00607 -0.00015 -0.01653 73 4XY -0.00621 -0.00988 -0.00372 0.00739 -0.01199 74 4XZ -0.00050 -0.00313 -0.00249 -0.00107 -0.00560 75 4YZ -0.00458 0.01089 0.00440 -0.01284 0.01101 76 6 C 1S 0.02583 0.00161 0.00341 0.00476 -0.00123 77 2S -0.05206 0.00068 -0.00781 -0.01564 0.00459 78 2PX 0.08508 0.14137 0.05271 -0.13645 0.08411 79 2PY 0.03268 0.00614 0.00726 0.01406 0.01185 80 2PZ 0.05945 -0.17837 -0.05794 0.20978 -0.08535 81 3S -0.19542 -0.02018 -0.01507 0.01569 0.03489 82 3PX 0.04091 0.15903 0.05834 -0.22546 0.10745 83 3PY -0.03914 0.01921 -0.00543 0.04872 -0.00706 84 3PZ 0.02353 -0.19070 -0.04494 0.27385 -0.10900 85 4XX 0.00102 -0.00574 0.00727 0.00114 0.01503 86 4YY 0.00224 -0.00068 -0.00043 -0.00137 0.00200 87 4ZZ 0.00139 0.00800 -0.00607 0.00015 -0.01653 88 4XY -0.00621 -0.00988 0.00372 0.00739 0.01199 89 4XZ 0.00050 0.00313 -0.00249 0.00107 -0.00560 90 4YZ -0.00458 0.01089 -0.00440 -0.01284 -0.01101 91 7 H 1S 0.00221 -0.01966 0.03003 0.01441 0.01397 92 2S -0.04365 -0.03535 0.10958 0.14037 0.13972 93 8 H 1S -0.00221 0.01966 0.03003 -0.01439 0.01396 94 2S 0.04366 0.03534 0.10958 -0.14037 0.13967 95 9 H 1S -0.04005 -0.00754 -0.00061 -0.00818 -0.00903 96 2S -0.08146 -0.01742 -0.00061 -0.05049 -0.05795 97 10 H 1S 0.04005 0.00753 -0.00061 0.00818 -0.00903 98 2S 0.08146 0.01741 -0.00062 0.05049 -0.05795 99 11 O 1S -0.00021 -0.00108 -0.00186 -0.00105 0.00085 100 2S 0.00018 0.00366 -0.00124 -0.00449 0.00441 101 2PX -0.18331 0.15891 0.06165 -0.02290 0.12818 102 2PY -0.00334 -0.03593 -0.00875 0.00359 -0.02874 103 2PZ -0.23344 -0.22947 -0.07212 -0.01493 -0.20055 104 3S 0.00171 0.00632 0.04389 0.04253 -0.03714 105 3PX -0.13564 0.14007 0.06907 -0.01675 0.14832 106 3PY -0.00161 -0.03288 -0.02380 -0.00995 -0.01859 107 3PZ -0.17188 -0.20254 -0.07463 -0.01509 -0.22487 108 4XX 0.00129 -0.00121 -0.00219 0.00142 0.00232 109 4YY 0.00008 0.00168 -0.00076 -0.00138 -0.00005 110 4ZZ -0.00177 0.00065 -0.00216 -0.00578 0.00284 111 4XY 0.00501 -0.00203 0.00049 -0.00087 0.00163 112 4XZ -0.00004 0.00106 0.00044 -0.00078 -0.00083 113 4YZ 0.00772 0.00269 -0.00023 -0.00084 -0.00394 114 12 O 1S 0.00021 0.00108 -0.00186 0.00105 0.00085 115 2S -0.00018 -0.00366 -0.00124 0.00449 0.00442 116 2PX 0.18333 -0.15890 0.06165 0.02290 0.12818 117 2PY -0.00335 -0.03591 0.00875 0.00359 0.02873 118 2PZ 0.23347 0.22948 -0.07212 0.01492 -0.20056 119 3S -0.00170 -0.00631 0.04390 -0.04252 -0.03716 120 3PX 0.13565 -0.14007 0.06907 0.01675 0.14832 121 3PY -0.00162 -0.03286 0.02380 -0.00994 0.01858 122 3PZ 0.17190 0.20254 -0.07464 0.01507 -0.22488 123 4XX -0.00129 0.00121 -0.00219 -0.00142 0.00232 124 4YY -0.00008 -0.00168 -0.00076 0.00138 -0.00005 125 4ZZ 0.00177 -0.00065 -0.00216 0.00578 0.00284 126 4XY 0.00501 -0.00203 -0.00049 -0.00087 -0.00163 127 4XZ 0.00004 -0.00106 0.00044 0.00078 -0.00083 128 4YZ 0.00772 0.00269 0.00023 -0.00084 0.00394 129 13 C 1S 0.00000 0.00000 -0.00486 0.00000 0.00298 130 2S 0.00001 0.00000 0.00512 0.00000 -0.01611 131 2PX 0.00000 0.00000 -0.01058 0.00000 -0.01727 132 2PY 0.01336 -0.04312 -0.00001 -0.07449 0.00001 133 2PZ 0.00000 0.00000 -0.03263 0.00000 -0.00499 134 3S 0.00000 0.00001 0.06171 0.00003 0.01445 135 3PX 0.00000 -0.00001 -0.04225 0.00000 -0.01304 136 3PY 0.01311 0.00604 0.00000 -0.15165 0.00001 137 3PZ 0.00001 -0.00001 -0.05141 0.00000 -0.08089 138 4XX 0.00000 0.00000 0.00983 0.00000 -0.00389 139 4YY 0.00000 0.00000 0.01013 0.00000 -0.00274 140 4ZZ 0.00000 0.00000 -0.02193 0.00000 0.00519 141 4XY 0.00986 -0.00171 0.00000 -0.00044 0.00000 142 4XZ 0.00000 0.00000 0.01532 0.00000 -0.00431 143 4YZ -0.00798 0.00336 0.00000 -0.00110 0.00000 144 14 H 1S 0.00000 0.00000 0.05440 0.00000 -0.03615 145 2S 0.00000 0.00000 0.15790 -0.00002 -0.02056 146 15 H 1S 0.00000 0.00000 -0.11574 0.00001 0.04513 147 2S 0.00000 0.00000 -0.28997 0.00001 0.15000 148 16 C 1S -0.01316 0.01390 0.02129 0.00321 -0.00741 149 2S 0.02754 -0.03287 -0.02873 -0.02803 0.01993 150 2PX 0.17759 -0.07996 -0.24447 -0.00140 0.08070 151 2PY -0.04979 0.02594 0.01176 -0.00175 -0.01231 152 2PZ -0.13866 0.05534 0.25754 0.03075 -0.09101 153 3S 0.03356 -0.06081 -0.19700 0.12222 0.01348 154 3PX 0.14713 -0.06516 -0.26257 -0.01338 0.16679 155 3PY -0.01001 0.03702 0.06401 -0.04296 0.07447 156 3PZ -0.11113 0.06366 0.33402 0.03219 -0.07932 157 4XX -0.00419 0.00840 0.00066 0.01519 0.00128 158 4YY -0.00250 -0.00105 -0.00011 -0.00329 -0.00039 159 4ZZ 0.00539 -0.00410 0.00748 -0.00894 -0.00448 160 4XY -0.00152 0.00040 -0.00062 0.00034 0.00522 161 4XZ 0.00040 -0.00508 -0.00092 -0.01200 0.00565 162 4YZ -0.00042 0.00090 0.00201 -0.00058 -0.00267 163 17 H 1S -0.02463 -0.00211 0.00856 -0.01995 -0.00747 164 2S -0.03605 -0.02914 0.00570 -0.03267 -0.10086 165 18 C 1S 0.00353 -0.00160 -0.00189 -0.00013 -0.00465 166 2S -0.01342 0.00253 -0.00192 -0.00037 0.01965 167 2PX 0.06428 -0.06816 0.11785 -0.18002 0.00702 168 2PY -0.01348 0.00616 -0.00593 -0.00523 0.00857 169 2PZ -0.11091 0.08718 -0.11500 0.17847 0.02661 170 3S 0.04399 0.00882 0.05273 -0.04840 0.05849 171 3PX 0.07778 -0.06803 0.17780 -0.26317 0.00543 172 3PY -0.03725 0.02285 -0.00396 0.03312 0.00498 173 3PZ -0.06106 0.09091 -0.14428 0.20467 0.07212 174 4XX 0.00714 -0.00348 -0.01530 -0.00068 0.00445 175 4YY -0.00096 0.00000 -0.00014 -0.00197 0.00185 176 4ZZ -0.00538 0.00258 0.01463 0.00121 -0.00340 177 4XY 0.00310 -0.00330 -0.00816 -0.00925 0.00139 178 4XZ -0.00129 -0.00021 0.00265 -0.00140 0.00185 179 4YZ -0.00770 0.00541 0.01048 0.00919 -0.00419 180 19 H 1S 0.01306 -0.00824 -0.00312 -0.00453 0.00327 181 2S 0.03171 -0.01569 0.00731 -0.02969 0.02083 182 20 C 1S 0.01316 -0.01390 0.02130 -0.00321 -0.00741 183 2S -0.02755 0.03288 -0.02873 0.02804 0.01994 184 2PX -0.17759 0.07996 -0.24446 0.00142 0.08071 185 2PY -0.04975 0.02593 -0.01171 -0.00174 0.01228 186 2PZ 0.13866 -0.05534 0.25753 -0.03078 -0.09102 187 3S -0.03356 0.06082 -0.19700 -0.12221 0.01353 188 3PX -0.14714 0.06518 -0.26256 0.01340 0.16679 189 3PY -0.00997 0.03699 -0.06393 -0.04296 -0.07451 190 3PZ 0.11113 -0.06366 0.33401 -0.03223 -0.07933 191 4XX 0.00419 -0.00840 0.00066 -0.01519 0.00128 192 4YY 0.00250 0.00105 -0.00011 0.00329 -0.00039 193 4ZZ -0.00539 0.00410 0.00748 0.00894 -0.00448 194 4XY -0.00152 0.00040 0.00062 0.00034 -0.00522 195 4XZ -0.00040 0.00508 -0.00092 0.01201 0.00565 196 4YZ -0.00042 0.00090 -0.00201 -0.00057 0.00267 197 21 H 1S 0.02463 0.00210 0.00857 0.01995 -0.00748 198 2S 0.03606 0.02911 0.00572 0.03265 -0.10090 199 22 C 1S -0.00353 0.00160 -0.00189 0.00012 -0.00465 200 2S 0.01343 -0.00253 -0.00191 0.00037 0.01964 201 2PX -0.06424 0.06816 0.11786 0.18000 0.00699 202 2PY -0.01347 0.00615 0.00592 -0.00525 -0.00857 203 2PZ 0.11088 -0.08719 -0.11501 -0.17847 0.02663 204 3S -0.04400 -0.00881 0.05273 0.04841 0.05848 205 3PX -0.07776 0.06804 0.17779 0.26315 0.00540 206 3PY -0.03724 0.02284 0.00393 0.03308 -0.00498 207 3PZ 0.06104 -0.09091 -0.14431 -0.20468 0.07216 208 4XX -0.00714 0.00348 -0.01530 0.00068 0.00445 209 4YY 0.00096 0.00000 -0.00014 0.00197 0.00186 210 4ZZ 0.00538 -0.00258 0.01463 -0.00121 -0.00340 211 4XY 0.00310 -0.00330 0.00816 -0.00925 -0.00139 212 4XZ 0.00129 0.00021 0.00265 0.00140 0.00185 213 4YZ -0.00770 0.00541 -0.01048 0.00919 0.00419 214 23 H 1S -0.01305 0.00824 -0.00311 0.00452 0.00327 215 2S -0.03170 0.01569 0.00730 0.02968 0.02082 51 52 53 54 55 V V V V V Eigenvalues -- 0.06750 0.09522 0.10486 0.12824 0.13237 1 1 C 1S 0.00607 0.00524 0.01159 0.00399 0.00248 2 2S -0.02999 -0.02947 -0.02826 -0.00115 0.02051 3 2PX 0.11007 0.02103 0.00264 0.09529 -0.00758 4 2PY -0.00245 0.00400 0.02340 0.00839 0.00920 5 2PZ -0.11419 -0.02686 -0.00162 0.01425 0.03300 6 3S 0.02899 0.07253 -0.04923 -0.09459 -0.13919 7 3PX 0.05688 0.05440 0.03405 -0.00273 -0.02210 8 3PY -0.05223 -0.13326 0.06590 0.04696 0.00392 9 3PZ -0.11272 -0.01210 0.01589 -0.09880 0.01685 10 4XX -0.01204 -0.00579 -0.01263 0.00094 0.00116 11 4YY 0.00037 0.01309 0.02537 0.00063 0.00266 12 4ZZ 0.01039 -0.00473 -0.00992 -0.00169 -0.00222 13 4XY 0.00171 -0.00297 -0.00040 -0.00898 0.00106 14 4XZ 0.00238 -0.00726 -0.00489 0.00046 0.00516 15 4YZ -0.00365 0.00228 0.00412 -0.00441 -0.00046 16 2 C 1S 0.00168 0.02556 0.03434 0.02976 -0.00387 17 2S -0.00768 -0.04301 -0.07356 -0.03511 0.03336 18 2PX 0.06342 0.02107 0.02900 0.10621 0.00179 19 2PY 0.01929 0.04269 0.04527 0.06813 0.01959 20 2PZ -0.10756 0.06316 0.06852 0.17200 0.02655 21 3S 0.06883 -0.35168 -0.44039 -0.67108 -0.04393 22 3PX 0.12873 0.13322 0.08310 0.22649 0.04931 23 3PY 0.03861 0.14919 0.17368 0.26793 0.01219 24 3PZ -0.24973 0.19101 0.18884 0.38526 0.06681 25 4XX 0.00525 0.00353 0.00422 0.00085 0.00178 26 4YY -0.00202 -0.00159 -0.00624 -0.00019 0.00657 27 4ZZ 0.00082 0.00444 0.00569 0.00486 -0.00549 28 4XY -0.00145 0.00259 0.00987 0.01034 0.00240 29 4XZ -0.01114 0.00170 0.00597 -0.00131 0.00276 30 4YZ 0.00628 0.00668 0.00876 0.01425 -0.00280 31 3 C 1S -0.00167 0.02556 0.03433 0.02973 -0.00383 32 2S 0.00767 -0.04303 -0.07354 -0.03505 0.03326 33 2PX -0.06341 0.02107 0.02896 0.10610 0.00191 34 2PY 0.01927 -0.04269 -0.04527 -0.06811 -0.01964 35 2PZ 0.10758 0.06317 0.06855 0.17206 0.02649 36 3S -0.06891 -0.35164 -0.44030 -0.67088 -0.04418 37 3PX -0.12871 0.13331 0.08303 0.22622 0.04984 38 3PY 0.03858 -0.14926 -0.17365 -0.26777 -0.01249 39 3PZ 0.24977 0.19108 0.18880 0.38516 0.06703 40 4XX -0.00525 0.00353 0.00422 0.00086 0.00178 41 4YY 0.00202 -0.00159 -0.00624 -0.00019 0.00658 42 4ZZ -0.00082 0.00444 0.00569 0.00485 -0.00548 43 4XY -0.00145 -0.00259 -0.00988 -0.01034 -0.00240 44 4XZ 0.01114 0.00170 0.00597 -0.00131 0.00277 45 4YZ 0.00627 -0.00668 -0.00876 -0.01425 0.00280 46 4 C 1S -0.00607 0.00524 0.01160 0.00400 0.00247 47 2S 0.03000 -0.02947 -0.02826 -0.00117 0.02054 48 2PX -0.11004 0.02103 0.00269 0.09540 -0.00768 49 2PY -0.00245 -0.00400 -0.02341 -0.00840 -0.00921 50 2PZ 0.11416 -0.02687 -0.00168 0.01411 0.03312 51 3S -0.02896 0.07247 -0.04925 -0.09463 -0.13919 52 3PX -0.05686 0.05444 0.03408 -0.00261 -0.02217 53 3PY -0.05223 0.13334 -0.06597 -0.04723 -0.00340 54 3PZ 0.11269 -0.01211 0.01584 -0.09894 0.01698 55 4XX 0.01204 -0.00579 -0.01263 0.00094 0.00115 56 4YY -0.00037 0.01309 0.02537 0.00063 0.00266 57 4ZZ -0.01040 -0.00473 -0.00992 -0.00169 -0.00222 58 4XY 0.00171 0.00297 0.00041 0.00898 -0.00106 59 4XZ -0.00238 -0.00726 -0.00489 0.00046 0.00515 60 4YZ -0.00365 -0.00228 -0.00412 0.00441 0.00046 61 5 C 1S 0.00382 0.02083 0.04527 -0.02701 -0.00193 62 2S -0.00245 -0.05818 -0.06621 0.04143 0.03838 63 2PX 0.11473 -0.00956 -0.12311 0.12928 -0.04322 64 2PY -0.00414 -0.03196 -0.08881 0.07673 -0.01134 65 2PZ -0.14843 -0.03596 -0.07563 0.12409 0.01413 66 3S -0.07904 -0.25367 -0.76646 0.61583 -0.04181 67 3PX 0.19549 -0.08479 -0.26291 0.26701 -0.04405 68 3PY 0.01122 -0.14271 -0.32238 0.27912 0.00014 69 3PZ -0.22013 -0.06755 -0.18293 0.22567 -0.02278 70 4XX 0.00627 0.00342 0.00866 -0.00173 -0.00021 71 4YY 0.00036 -0.00584 -0.00259 0.00140 0.00611 72 4ZZ -0.00506 0.00166 0.00300 -0.00018 0.00027 73 4XY 0.00534 0.00522 0.01484 -0.00945 0.00052 74 4XZ -0.00125 -0.00067 0.00924 0.00419 0.00702 75 4YZ -0.00704 0.00323 0.00997 -0.01129 0.00020 76 6 C 1S -0.00382 0.02083 0.04527 -0.02699 -0.00195 77 2S 0.00245 -0.05817 -0.06622 0.04138 0.03846 78 2PX -0.11472 -0.00956 -0.12306 0.12937 -0.04329 79 2PY -0.00414 0.03196 0.08883 -0.07673 0.01131 80 2PZ 0.14845 -0.03596 -0.07568 0.12396 0.01423 81 3S 0.07901 -0.25372 -0.76645 0.61587 -0.04199 82 3PX -0.19548 -0.08474 -0.26285 0.26699 -0.04387 83 3PY 0.01124 0.14269 0.32243 -0.27901 -0.00046 84 3PZ 0.22015 -0.06752 -0.18301 0.22533 -0.02240 85 4XX -0.00627 0.00342 0.00867 -0.00172 -0.00022 86 4YY -0.00036 -0.00584 -0.00258 0.00140 0.00610 87 4ZZ 0.00506 0.00166 0.00299 -0.00019 0.00028 88 4XY 0.00535 -0.00522 -0.01484 0.00945 -0.00052 89 4XZ 0.00126 -0.00067 0.00924 0.00419 0.00701 90 4YZ -0.00704 -0.00323 -0.00997 0.01129 -0.00020 91 7 H 1S -0.01140 0.02980 0.05759 0.06098 -0.00163 92 2S -0.17387 0.54401 0.61756 1.02416 0.08548 93 8 H 1S 0.01141 0.02980 0.05758 0.06094 -0.00159 94 2S 0.17396 0.54413 0.61744 1.02376 0.08617 95 9 H 1S 0.00503 0.01911 0.08318 -0.04210 0.01509 96 2S 0.01425 0.33626 1.00162 -0.89592 0.08152 97 10 H 1S -0.00503 0.01911 0.08318 -0.04208 0.01507 98 2S -0.01426 0.33622 1.00165 -0.89568 0.08109 99 11 O 1S -0.00165 0.00457 -0.01166 -0.00357 -0.00304 100 2S -0.00574 0.00066 0.02744 0.00190 -0.00298 101 2PX 0.04348 0.01199 -0.02480 -0.02928 0.01126 102 2PY -0.00734 -0.03404 -0.07199 -0.00355 -0.01035 103 2PZ -0.05817 0.00943 0.01726 0.03269 -0.01116 104 3S 0.06246 -0.12081 0.10008 0.06462 0.06216 105 3PX 0.04620 -0.00517 -0.01688 -0.04025 0.00800 106 3PY -0.02884 0.02772 -0.07844 -0.02412 -0.03280 107 3PZ -0.06607 0.00778 0.01098 0.02565 -0.01221 108 4XX -0.00066 0.00573 -0.00174 -0.00403 -0.00304 109 4YY -0.00224 -0.00433 -0.00370 -0.00025 -0.00251 110 4ZZ -0.00524 0.00436 -0.00082 -0.00164 -0.00469 111 4XY 0.00256 -0.00215 0.00104 -0.00456 0.00022 112 4XZ -0.00035 -0.00089 0.00240 0.00094 0.00109 113 4YZ -0.00270 0.00201 0.00042 -0.00277 -0.00136 114 12 O 1S 0.00165 0.00457 -0.01165 -0.00356 -0.00306 115 2S 0.00574 0.00066 0.02743 0.00190 -0.00297 116 2PX -0.04349 0.01199 -0.02477 -0.02923 0.01119 117 2PY -0.00734 0.03403 0.07199 0.00355 0.01035 118 2PZ 0.05818 0.00943 0.01723 0.03262 -0.01110 119 3S -0.06246 -0.12076 0.10002 0.06442 0.06254 120 3PX -0.04622 -0.00518 -0.01685 -0.04018 0.00793 121 3PY -0.02884 -0.02771 0.07842 0.02407 0.03291 122 3PZ 0.06609 0.00778 0.01095 0.02556 -0.01213 123 4XX 0.00067 0.00573 -0.00174 -0.00403 -0.00306 124 4YY 0.00224 -0.00433 -0.00370 -0.00025 -0.00251 125 4ZZ 0.00524 0.00436 -0.00082 -0.00163 -0.00470 126 4XY 0.00256 0.00214 -0.00104 0.00456 -0.00022 127 4XZ 0.00034 -0.00089 0.00240 0.00094 0.00109 128 4YZ -0.00270 -0.00201 -0.00042 0.00277 0.00135 129 13 C 1S 0.00000 0.03822 -0.02320 -0.02969 -0.10777 130 2S -0.00001 -0.05505 0.01454 0.02038 0.10204 131 2PX 0.00001 -0.04320 0.04237 0.05399 -0.09219 132 2PY 0.07586 0.00001 0.00000 0.00000 0.00002 133 2PZ 0.00001 -0.08956 -0.00634 -0.02434 0.28611 134 3S 0.00000 -0.56210 0.51844 0.64178 2.10494 135 3PX 0.00001 -0.03708 0.03278 0.06306 -0.41621 136 3PY 0.25832 0.00001 0.00000 0.00000 0.00010 137 3PZ 0.00001 -0.17410 -0.15968 -0.20744 0.66855 138 4XX 0.00000 0.00912 -0.00278 -0.00156 -0.00729 139 4YY 0.00000 -0.01246 0.00367 -0.00181 -0.01058 140 4ZZ 0.00000 0.01032 -0.00311 -0.00152 -0.00387 141 4XY -0.01442 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00468 -0.00900 -0.00650 0.00860 143 4YZ 0.01510 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.03406 -0.02544 -0.01851 -0.00279 145 2S -0.00001 0.44379 -0.30009 -0.32127 -0.59353 146 15 H 1S 0.00000 0.02689 0.01460 0.01701 -0.05338 147 2S -0.00001 0.41841 0.02264 0.06501 -1.75171 148 16 C 1S 0.03646 0.03888 -0.01203 0.00603 0.00188 149 2S -0.05723 -0.08129 0.03347 -0.00412 0.02904 150 2PX -0.20317 -0.00681 0.01827 -0.00615 -0.00913 151 2PY 0.03056 -0.10728 0.06730 0.03751 0.02790 152 2PZ 0.12263 -0.04612 0.00083 -0.00609 -0.03945 153 3S -0.44173 -0.48561 0.06816 -0.15394 -0.12764 154 3PX -0.33137 -0.06995 0.01635 -0.05725 -0.00630 155 3PY 0.10240 -0.24067 0.28328 0.23076 0.21665 156 3PZ 0.17265 -0.11734 -0.01260 -0.09581 -0.34171 157 4XX -0.00837 -0.00203 0.00322 0.00362 -0.00322 158 4YY -0.00088 0.01470 -0.00688 -0.00262 0.00610 159 4ZZ 0.01834 -0.00753 0.00228 -0.00042 0.00217 160 4XY -0.00330 0.00765 -0.00636 -0.00548 0.00949 161 4XZ -0.00068 -0.00465 0.00112 -0.00010 0.00287 162 4YZ 0.00182 0.00444 -0.00363 -0.00359 -0.00430 163 17 H 1S 0.00150 0.05640 -0.02690 -0.00972 0.02354 164 2S 0.11209 0.69982 -0.38648 -0.12847 -0.06876 165 18 C 1S 0.00925 0.03759 -0.01825 -0.00735 0.02398 166 2S -0.02599 -0.07609 0.01460 -0.00148 -0.00285 167 2PX 0.19557 0.08066 -0.06236 -0.03159 0.02300 168 2PY 0.00573 -0.09204 0.03611 -0.00168 -0.08135 169 2PZ -0.20152 0.09871 -0.01982 0.01025 0.09581 170 3S -0.04506 -0.60427 0.33550 0.11428 -0.54043 171 3PX 0.38439 0.18896 -0.06963 -0.00723 0.08463 172 3PY -0.02133 -0.21486 0.07991 0.00419 -0.25873 173 3PZ -0.30504 0.20904 -0.07004 -0.01150 0.15833 174 4XX -0.00885 0.00108 -0.00314 -0.00546 0.00441 175 4YY 0.00308 -0.00233 -0.00058 0.00066 0.00599 176 4ZZ 0.00648 0.00118 -0.00150 0.00022 0.00021 177 4XY 0.00958 -0.01126 0.01033 0.00779 0.00115 178 4XZ -0.00097 0.00172 -0.00543 -0.00522 0.00281 179 4YZ -0.00814 -0.01239 0.00430 0.00101 -0.00726 180 19 H 1S -0.00234 0.04649 -0.05029 -0.04375 0.01728 181 2S 0.07392 0.84362 -0.39930 -0.12729 0.58751 182 20 C 1S -0.03647 0.03888 -0.01203 0.00603 0.00187 183 2S 0.05725 -0.08129 0.03348 -0.00411 0.02905 184 2PX 0.20318 -0.00679 0.01828 -0.00611 -0.00920 185 2PY 0.03052 0.10728 -0.06730 -0.03750 -0.02801 186 2PZ -0.12262 -0.04613 0.00082 -0.00613 -0.03936 187 3S 0.44178 -0.48559 0.06817 -0.15398 -0.12717 188 3PX 0.33140 -0.06989 0.01636 -0.05710 -0.00650 189 3PY 0.10233 0.24068 -0.28331 -0.23081 -0.21691 190 3PZ -0.17263 -0.11738 -0.01258 -0.09582 -0.34149 191 4XX 0.00837 -0.00203 0.00322 0.00362 -0.00323 192 4YY 0.00088 0.01470 -0.00688 -0.00262 0.00610 193 4ZZ -0.01834 -0.00753 0.00228 -0.00043 0.00217 194 4XY -0.00330 -0.00765 0.00636 0.00548 -0.00948 195 4XZ 0.00068 -0.00465 0.00112 -0.00009 0.00287 196 4YZ 0.00182 -0.00444 0.00363 0.00359 0.00430 197 21 H 1S -0.00152 0.05640 -0.02690 -0.00971 0.02353 198 2S -0.11215 0.69982 -0.38652 -0.12853 -0.06926 199 22 C 1S -0.00925 0.03758 -0.01826 -0.00737 0.02399 200 2S 0.02599 -0.07609 0.01462 -0.00144 -0.00288 201 2PX -0.19557 0.08069 -0.06237 -0.03161 0.02302 202 2PY 0.00577 0.09204 -0.03611 0.00166 0.08135 203 2PZ 0.20153 0.09868 -0.01981 0.01027 0.09569 204 3S 0.04508 -0.60423 0.33561 0.11461 -0.54048 205 3PX -0.38437 0.18899 -0.06966 -0.00728 0.08464 206 3PY -0.02127 0.21485 -0.07992 -0.00422 0.25879 207 3PZ 0.30506 0.20899 -0.07004 -0.01147 0.15805 208 4XX 0.00886 0.00108 -0.00314 -0.00546 0.00441 209 4YY -0.00309 -0.00233 -0.00058 0.00066 0.00599 210 4ZZ -0.00648 0.00118 -0.00150 0.00022 0.00021 211 4XY 0.00958 0.01126 -0.01033 -0.00779 -0.00115 212 4XZ 0.00097 0.00172 -0.00543 -0.00522 0.00281 213 4YZ -0.00814 0.01239 -0.00430 -0.00101 0.00726 214 23 H 1S 0.00234 0.04650 -0.05029 -0.04376 0.01729 215 2S -0.07390 0.84359 -0.39937 -0.12750 0.58740 56 57 58 59 60 V V V V V Eigenvalues -- 0.13536 0.15171 0.15589 0.15962 0.17005 1 1 C 1S 0.01622 -0.00156 0.00447 -0.00090 0.01035 2 2S -0.03532 0.01485 -0.01239 -0.02792 -0.05964 3 2PX 0.14308 0.05612 0.00577 0.08260 0.01564 4 2PY -0.00296 0.01862 -0.00247 -0.00713 -0.03328 5 2PZ -0.18550 -0.07260 -0.00980 -0.10582 -0.04361 6 3S 0.01721 -0.11813 -0.01833 0.16069 0.06976 7 3PX 0.13564 0.15932 -0.05724 0.16573 0.02590 8 3PY 0.58450 -0.19039 0.08948 -0.21755 -0.29343 9 3PZ -0.20842 -0.09901 -0.06612 -0.04810 -0.06033 10 4XX 0.00468 -0.00164 0.00035 0.00039 -0.00032 11 4YY -0.00074 0.00279 0.00016 0.00175 0.00414 12 4ZZ -0.00036 0.00002 -0.00016 -0.00216 -0.00223 13 4XY 0.00071 -0.00009 0.00079 -0.00196 -0.00151 14 4XZ 0.01240 -0.00282 -0.00054 -0.00394 -0.00946 15 4YZ 0.00063 0.00099 -0.00150 0.00086 -0.00032 16 2 C 1S -0.05871 0.00888 0.00705 -0.00883 0.00904 17 2S 0.12943 -0.02396 -0.00445 0.00957 -0.01324 18 2PX -0.16927 -0.04240 0.01234 -0.07986 0.01100 19 2PY -0.04963 0.00656 -0.00344 -0.01850 0.03764 20 2PZ 0.11201 0.08273 0.01533 0.04824 0.03958 21 3S 0.26519 -0.05092 -0.19355 0.13059 -0.16519 22 3PX -0.63810 0.11500 -0.00113 -0.12299 0.14166 23 3PY -0.35828 0.05180 0.08983 -0.15715 0.12248 24 3PZ -0.18910 0.39078 0.00460 0.05654 0.10525 25 4XX 0.00439 0.00488 0.00185 0.00263 0.00233 26 4YY -0.01054 0.00233 -0.00182 -0.00222 0.00189 27 4ZZ -0.00927 -0.00511 0.00337 -0.00576 -0.00173 28 4XY 0.00404 0.00130 0.00374 0.00308 0.00560 29 4XZ -0.00372 -0.00118 -0.00310 -0.00086 -0.00208 30 4YZ -0.00053 -0.00266 0.00006 -0.00074 -0.00018 31 3 C 1S 0.05873 -0.00887 0.00707 0.00883 0.00903 32 2S -0.12949 0.02395 -0.00448 -0.00957 -0.01319 33 2PX 0.16934 0.04242 0.01241 0.07987 0.01118 34 2PY -0.04967 0.00654 0.00340 -0.01849 -0.03760 35 2PZ -0.11195 -0.08268 0.01526 -0.04825 0.03942 36 3S -0.26563 0.05072 -0.19357 -0.13066 -0.16556 37 3PX 0.63819 -0.11499 -0.00090 0.12294 0.14178 38 3PY -0.35853 0.05175 -0.09005 -0.15716 -0.12224 39 3PZ 0.18926 -0.39070 0.00452 -0.05659 0.10472 40 4XX -0.00439 -0.00488 0.00185 -0.00263 0.00231 41 4YY 0.01053 -0.00233 -0.00182 0.00222 0.00190 42 4ZZ 0.00927 0.00511 0.00338 0.00576 -0.00172 43 4XY 0.00404 0.00130 -0.00373 0.00309 -0.00559 44 4XZ 0.00372 0.00118 -0.00310 0.00086 -0.00209 45 4YZ -0.00054 -0.00267 -0.00007 -0.00074 0.00017 46 4 C 1S -0.01623 0.00155 0.00446 0.00090 0.01037 47 2S 0.03532 -0.01483 -0.01238 0.02796 -0.05971 48 2PX -0.14303 -0.05610 0.00571 -0.08262 0.01545 49 2PY -0.00296 0.01861 0.00247 -0.00715 0.03338 50 2PZ 0.18550 0.07263 -0.00971 0.10587 -0.04347 51 3S -0.01707 0.11818 -0.01829 -0.16070 0.06984 52 3PX -0.13559 -0.15934 -0.05738 -0.16581 0.02562 53 3PY 0.58450 -0.19047 -0.08927 -0.21772 0.29288 54 3PZ 0.20839 0.09901 -0.06602 0.04814 -0.06010 55 4XX -0.00468 0.00163 0.00035 -0.00039 -0.00031 56 4YY 0.00074 -0.00279 0.00016 -0.00175 0.00413 57 4ZZ 0.00036 -0.00002 -0.00016 0.00216 -0.00223 58 4XY 0.00072 -0.00009 -0.00079 -0.00196 0.00151 59 4XZ -0.01240 0.00282 -0.00055 0.00394 -0.00945 60 4YZ 0.00064 0.00099 0.00150 0.00086 0.00033 61 5 C 1S 0.02711 -0.00851 -0.00019 -0.00667 0.00403 62 2S -0.09032 0.02207 -0.02115 0.02663 -0.09161 63 2PX 0.11441 0.05358 0.01820 0.03948 0.05666 64 2PY -0.03287 0.01207 0.01806 0.00465 0.01713 65 2PZ -0.15832 -0.04859 -0.01245 -0.04231 -0.05911 66 3S 0.16816 -0.03377 0.10658 -0.03410 0.15420 67 3PX -0.16089 0.20430 0.03671 0.16245 -0.02062 68 3PY -0.35242 0.13658 0.05954 0.15828 -0.00753 69 3PZ -0.50813 -0.02225 0.02054 -0.05231 -0.04151 70 4XX 0.00861 0.00230 0.00036 0.00715 -0.00304 71 4YY 0.00452 -0.00097 -0.00353 0.00011 -0.01322 72 4ZZ -0.01141 -0.00376 0.00087 -0.00338 0.00053 73 4XY 0.00383 0.00154 0.00088 -0.00045 0.00065 74 4XZ 0.00003 -0.00234 -0.00298 0.00080 -0.01512 75 4YZ -0.00556 -0.00200 0.00072 -0.00155 0.00206 76 6 C 1S -0.02711 0.00851 -0.00020 0.00666 0.00411 77 2S 0.09031 -0.02205 -0.02110 -0.02657 -0.09181 78 2PX -0.11433 -0.05358 0.01816 -0.03951 0.05644 79 2PY -0.03289 0.01208 -0.01809 0.00466 -0.01702 80 2PZ 0.15838 0.04863 -0.01237 0.04235 -0.05909 81 3S -0.16800 0.03371 0.10659 0.03400 0.15363 82 3PX 0.16102 -0.20425 0.03681 -0.16241 -0.02179 83 3PY -0.35251 0.13659 -0.05970 0.15828 0.00833 84 3PZ 0.50823 0.02230 0.02080 0.05234 -0.04198 85 4XX -0.00860 -0.00230 0.00036 -0.00714 -0.00305 86 4YY -0.00452 0.00098 -0.00353 -0.00010 -0.01321 87 4ZZ 0.01141 0.00376 0.00088 0.00338 0.00054 88 4XY 0.00384 0.00154 -0.00088 -0.00045 -0.00065 89 4XZ -0.00002 0.00235 -0.00298 -0.00078 -0.01511 90 4YZ -0.00556 -0.00200 -0.00072 -0.00155 -0.00205 91 7 H 1S -0.05558 -0.00994 0.00434 -0.02212 -0.00228 92 2S -0.77645 0.38663 0.12958 -0.17906 0.25802 93 8 H 1S 0.05561 0.00995 0.00437 0.02212 -0.00228 94 2S 0.77711 -0.38637 0.12977 0.17907 0.25767 95 9 H 1S 0.02249 -0.00653 -0.00526 0.00417 -0.03362 96 2S 0.49933 -0.19369 -0.08828 -0.14103 -0.02238 97 10 H 1S -0.02251 0.00654 -0.00528 -0.00415 -0.03355 98 2S -0.49968 0.19365 -0.08860 0.14104 -0.02052 99 11 O 1S 0.02003 -0.00641 -0.00724 -0.01460 0.01094 100 2S -0.01290 0.00972 0.02668 0.02297 0.00514 101 2PX 0.07993 0.00444 -0.04026 -0.01019 0.00264 102 2PY 0.00300 0.00304 0.00241 -0.00559 -0.00189 103 2PZ -0.08486 -0.03155 0.02421 -0.01385 0.01229 104 3S -0.41758 0.11985 0.06514 0.23749 -0.26924 105 3PX 0.10163 0.03496 -0.01110 0.02665 -0.00309 106 3PY 0.12033 -0.04089 -0.03206 -0.10556 0.09406 107 3PZ -0.12136 -0.04349 0.02376 -0.02810 0.01145 108 4XX 0.01455 -0.00331 -0.00029 -0.00826 0.01260 109 4YY -0.00010 0.00216 0.00751 0.00550 0.00110 110 4ZZ 0.01338 -0.00181 0.00337 -0.00441 0.01165 111 4XY 0.00171 0.00193 0.00102 0.00467 -0.00173 112 4XZ -0.00156 0.00006 0.00201 0.00248 -0.00114 113 4YZ -0.00368 -0.00266 -0.00171 -0.00610 0.00189 114 12 O 1S -0.02003 0.00640 -0.00724 0.01459 0.01095 115 2S 0.01289 -0.00972 0.02667 -0.02297 0.00514 116 2PX -0.07994 -0.00444 -0.04027 0.01018 0.00255 117 2PY 0.00301 0.00305 -0.00241 -0.00559 0.00190 118 2PZ 0.08488 0.03155 0.02425 0.01384 0.01233 119 3S 0.41755 -0.11977 0.06528 -0.23732 -0.26963 120 3PX -0.10164 -0.03497 -0.01113 -0.02665 -0.00320 121 3PY 0.12033 -0.04086 0.03210 -0.10549 -0.09418 122 3PZ 0.12136 0.04349 0.02382 0.02809 0.01153 123 4XX -0.01455 0.00330 -0.00030 0.00826 0.01261 124 4YY 0.00010 -0.00216 0.00751 -0.00550 0.00110 125 4ZZ -0.01338 0.00180 0.00336 0.00441 0.01166 126 4XY 0.00172 0.00193 -0.00102 0.00467 0.00174 127 4XZ 0.00156 -0.00006 0.00201 -0.00248 -0.00114 128 4YZ -0.00368 -0.00266 0.00170 -0.00610 -0.00189 129 13 C 1S 0.00001 -0.00002 0.08661 -0.00002 0.02973 130 2S 0.00000 0.00002 -0.13080 0.00002 -0.05465 131 2PX 0.00007 0.00004 0.00618 0.00011 -0.40720 132 2PY 0.01517 0.01951 -0.00001 -0.08924 -0.00002 133 2PZ -0.00014 0.00002 0.07723 0.00002 0.01161 134 3S -0.00038 0.00036 -1.06086 0.00040 -0.48775 135 3PX 0.00025 0.00013 -0.03698 0.00032 -1.43371 136 3PY 0.09958 -0.06135 0.00000 -0.53004 -0.00020 137 3PZ -0.00037 0.00004 0.05614 0.00005 0.04869 138 4XX 0.00000 0.00000 0.00128 0.00000 0.00669 139 4YY 0.00000 0.00000 0.02099 0.00000 -0.00288 140 4ZZ 0.00000 0.00000 -0.00252 0.00000 -0.00227 141 4XY 0.01212 0.00989 0.00000 -0.00807 0.00000 142 4XZ -0.00001 0.00000 0.00339 0.00000 0.00574 143 4YZ -0.00748 0.01180 0.00000 -0.01190 -0.00001 144 14 H 1S -0.00001 -0.00002 0.02337 -0.00003 0.07510 145 2S -0.00004 -0.00033 0.47251 -0.00061 1.89922 146 15 H 1S 0.00003 0.00000 -0.01541 0.00001 -0.03502 147 2S 0.00070 -0.00006 0.28563 0.00009 -0.91279 148 16 C 1S 0.00738 -0.00067 -0.08299 -0.08103 -0.00912 149 2S 0.00773 -0.02054 0.12239 0.14071 0.02414 150 2PX 0.08089 0.04831 0.03189 0.02079 0.01811 151 2PY -0.07028 0.15073 0.10072 0.14751 -0.01349 152 2PZ -0.09472 0.02286 0.07258 0.07276 -0.03848 153 3S -0.34029 0.47276 1.21568 1.19132 -0.01356 154 3PX 0.28157 0.13397 0.13439 0.11742 0.30882 155 3PY -0.08621 0.18675 0.42888 0.65423 0.04665 156 3PZ -0.16278 0.15402 0.23509 0.23206 -0.15141 157 4XX 0.00554 0.00055 -0.00256 -0.00945 -0.00507 158 4YY -0.00013 -0.00104 -0.01326 0.00582 0.00115 159 4ZZ -0.00959 0.00313 -0.00166 -0.00898 -0.00064 160 4XY 0.00679 0.00070 0.00773 -0.00451 0.01056 161 4XZ 0.01050 0.00948 -0.00342 -0.00311 -0.00840 162 4YZ -0.00389 0.00207 0.00988 -0.00187 -0.01135 163 17 H 1S 0.00433 0.00466 -0.06321 -0.02492 -0.00568 164 2S 0.24721 -0.52793 -1.17299 -1.34045 -0.05631 165 18 C 1S -0.01470 -0.07279 0.03719 0.05210 -0.00495 166 2S 0.02750 0.13641 -0.06405 -0.10539 -0.00572 167 2PX -0.02446 -0.08730 0.06526 0.01453 -0.08730 168 2PY 0.00779 0.09778 -0.08682 -0.02337 0.05722 169 2PZ 0.10815 -0.13047 0.05963 -0.00055 -0.05853 170 3S 0.19989 0.99875 -0.65265 -0.30511 0.36021 171 3PX 0.03748 -0.54058 0.17278 0.23700 -0.16441 172 3PY 0.03569 0.32465 -0.41513 -0.40581 0.16562 173 3PZ 0.28038 -0.59518 0.14187 0.16780 -0.11794 174 4XX 0.00334 -0.00432 0.00155 -0.00045 0.00214 175 4YY -0.00222 -0.00163 -0.00471 0.01329 -0.00470 176 4ZZ -0.00379 -0.00207 0.00578 0.00219 0.00599 177 4XY -0.00163 -0.00167 0.00226 0.00331 0.00721 178 4XZ 0.00175 -0.00275 0.00277 0.00395 0.00486 179 4YZ 0.00281 -0.00451 0.00288 0.00227 -0.00341 180 19 H 1S -0.01596 -0.03643 0.02330 0.04094 -0.00722 181 2S 0.06080 -1.44124 0.82663 0.68844 -0.48958 182 20 C 1S -0.00735 0.00069 -0.08299 0.08104 -0.00907 183 2S -0.00781 0.02051 0.12238 -0.14072 0.02405 184 2PX -0.08091 -0.04830 0.03182 -0.02077 0.01807 185 2PY -0.07025 0.15074 -0.10072 0.14749 0.01348 186 2PZ 0.09473 -0.02287 0.07264 -0.07277 -0.03848 187 3S 0.33990 -0.47303 1.21566 -1.19138 -0.01432 188 3PX -0.28167 -0.13400 0.13410 -0.11744 0.30865 189 3PY -0.08606 0.18676 -0.42888 0.65420 -0.04665 190 3PZ 0.16294 -0.15411 0.23522 -0.23216 -0.15152 191 4XX -0.00553 -0.00055 -0.00257 0.00945 -0.00507 192 4YY 0.00012 0.00104 -0.01326 -0.00582 0.00114 193 4ZZ 0.00959 -0.00313 -0.00165 0.00898 -0.00063 194 4XY 0.00681 0.00071 -0.00773 -0.00450 -0.01055 195 4XZ -0.01050 -0.00948 -0.00342 0.00311 -0.00841 196 4YZ -0.00389 0.00207 -0.00988 -0.00188 0.01135 197 21 H 1S -0.00432 -0.00465 -0.06320 0.02492 -0.00571 198 2S -0.24694 0.52810 -1.17295 1.34048 -0.05588 199 22 C 1S 0.01466 0.07279 0.03721 -0.05209 -0.00496 200 2S -0.02747 -0.13640 -0.06408 0.10538 -0.00571 201 2PX 0.02438 0.08732 0.06530 -0.01450 -0.08735 202 2PY 0.00766 0.09778 0.08683 -0.02333 -0.05724 203 2PZ -0.10824 0.13049 0.05959 0.00060 -0.05852 204 3S -0.19907 -0.99871 -0.65293 0.30489 0.36035 205 3PX -0.03764 0.54065 0.17293 -0.23697 -0.16448 206 3PY 0.03530 0.32461 0.41516 -0.40568 -0.16586 207 3PZ -0.28058 0.59519 0.14176 -0.16767 -0.11798 208 4XX -0.00335 0.00432 0.00155 0.00045 0.00213 209 4YY 0.00221 0.00163 -0.00471 -0.01329 -0.00470 210 4ZZ 0.00379 0.00206 0.00579 -0.00220 0.00599 211 4XY -0.00163 -0.00167 -0.00226 0.00331 -0.00721 212 4XZ -0.00176 0.00274 0.00277 -0.00395 0.00486 213 4YZ 0.00280 -0.00451 -0.00288 0.00227 0.00341 214 23 H 1S 0.01589 0.03642 0.02331 -0.04094 -0.00726 215 2S -0.06177 1.44125 0.82681 -0.68812 -0.48991 61 62 63 64 65 V V V V V Eigenvalues -- 0.17079 0.18744 0.19215 0.21097 0.22012 1 1 C 1S -0.01968 -0.10312 0.00128 -0.00647 -0.05494 2 2S 0.07949 0.14531 0.00143 0.02383 0.10514 3 2PX 0.10608 0.02723 -0.01528 -0.00069 0.00155 4 2PY 0.08913 0.16137 -0.01014 0.03667 0.10189 5 2PZ -0.03210 0.00867 0.11459 -0.08197 0.05718 6 3S -0.12828 1.76599 0.04093 0.00750 0.76947 7 3PX 0.12540 0.05535 -0.10452 0.07720 0.01840 8 3PY -0.32308 0.37169 0.07238 -0.07636 0.60414 9 3PZ -0.12607 0.05607 0.15528 -0.16979 0.12242 10 4XX -0.00892 -0.00643 -0.00055 -0.00050 -0.00525 11 4YY 0.01064 -0.01101 0.00063 0.00577 -0.00800 12 4ZZ -0.00305 -0.00014 0.00286 -0.00418 0.00067 13 4XY -0.00114 0.00157 -0.00139 -0.00131 0.00114 14 4XZ -0.01162 -0.01505 0.00331 -0.00497 -0.00180 15 4YZ 0.00066 -0.00255 -0.00105 0.00319 -0.00066 16 2 C 1S 0.00351 0.05055 -0.04580 0.04990 0.01343 17 2S -0.03512 -0.07478 0.07530 -0.07331 -0.02679 18 2PX -0.10017 -0.11035 0.00435 -0.01022 -0.05752 19 2PY 0.05338 0.07126 -0.00141 0.04417 0.00414 20 2PZ 0.07721 -0.03998 -0.14999 0.19283 -0.09270 21 3S 0.32474 -0.82651 0.71051 -0.75987 -0.16098 22 3PX -0.02511 -0.35050 -0.19554 0.27530 -0.32744 23 3PY 0.33542 0.35592 0.00380 0.23676 0.00138 24 3PZ 0.29463 -0.23261 -0.58426 0.68625 -0.24409 25 4XX 0.00907 0.01567 -0.00532 0.00708 0.00588 26 4YY -0.00531 -0.01173 -0.01071 0.00703 -0.00628 27 4ZZ -0.00244 0.00309 0.00727 -0.00309 0.00285 28 4XY 0.00590 -0.01578 -0.00045 -0.00059 -0.00395 29 4XZ 0.00686 0.00741 0.00209 0.00133 0.00756 30 4YZ -0.00134 -0.01545 0.00625 -0.00787 -0.00750 31 3 C 1S -0.00351 0.05053 0.04582 -0.04990 0.01341 32 2S 0.03512 -0.07477 -0.07531 0.07332 -0.02676 33 2PX 0.10014 -0.11038 -0.00435 0.01022 -0.05752 34 2PY 0.05341 -0.07124 -0.00143 0.04419 -0.00413 35 2PZ -0.07725 -0.04001 0.14996 -0.19278 -0.09275 36 3S -0.32466 -0.82624 -0.71072 0.75997 -0.16077 37 3PX 0.02494 -0.35060 0.19553 -0.27520 -0.32759 38 3PY 0.33551 -0.35591 0.00368 0.23680 -0.00128 39 3PZ -0.29475 -0.23277 0.58417 -0.68612 -0.24431 40 4XX -0.00907 0.01568 0.00532 -0.00708 0.00588 41 4YY 0.00530 -0.01173 0.01070 -0.00703 -0.00628 42 4ZZ 0.00245 0.00309 -0.00727 0.00309 0.00285 43 4XY 0.00591 0.01578 -0.00045 -0.00059 0.00395 44 4XZ -0.00686 0.00741 -0.00208 -0.00133 0.00756 45 4YZ -0.00134 0.01545 0.00625 -0.00787 0.00749 46 4 C 1S 0.01966 -0.10312 -0.00130 0.00649 -0.05494 47 2S -0.07941 0.14531 -0.00140 -0.02387 0.10514 48 2PX -0.10609 0.02725 0.01527 0.00069 0.00154 49 2PY 0.08909 -0.16138 -0.01018 0.03672 -0.10189 50 2PZ 0.03215 0.00867 -0.11458 0.08196 0.05720 51 3S 0.12841 1.76600 -0.04061 -0.00775 0.76947 52 3PX -0.12545 0.05533 0.10451 -0.07720 0.01833 53 3PY -0.32344 -0.37168 0.07226 -0.07611 -0.60426 54 3PZ 0.12614 0.05607 -0.15524 0.16973 0.12246 55 4XX 0.00892 -0.00643 0.00055 0.00050 -0.00525 56 4YY -0.01065 -0.01101 -0.00063 -0.00577 -0.00800 57 4ZZ 0.00305 -0.00014 -0.00286 0.00418 0.00067 58 4XY -0.00115 -0.00157 -0.00139 -0.00131 -0.00114 59 4XZ 0.01163 -0.01505 -0.00331 0.00498 -0.00180 60 4YZ 0.00066 0.00255 -0.00105 0.00319 0.00066 61 5 C 1S -0.07486 0.04666 -0.02315 0.01844 0.02776 62 2S 0.16115 -0.06447 0.02664 -0.03428 -0.05148 63 2PX 0.15524 0.10495 0.02018 -0.00838 0.07758 64 2PY 0.09743 -0.07503 0.00058 0.00623 -0.00744 65 2PZ 0.03096 0.10299 0.06687 -0.09176 0.02698 66 3S 0.58471 -0.81882 0.43924 -0.40493 -0.49495 67 3PX 0.89846 0.39944 0.10178 -0.13424 0.33124 68 3PY 0.58981 -0.38042 -0.00722 0.05117 -0.19634 69 3PZ 0.49309 0.31829 0.22738 -0.22800 0.23132 70 4XX 0.00021 0.00761 -0.00261 -0.00156 0.01158 71 4YY -0.00980 -0.01067 -0.00814 0.00592 -0.00959 72 4ZZ -0.00393 0.00921 0.00383 -0.00554 0.00173 73 4XY 0.00757 -0.02133 0.00334 -0.00207 -0.01408 74 4XZ -0.00783 0.01168 0.00131 -0.00482 0.00626 75 4YZ 0.00283 -0.01608 0.00269 -0.00453 -0.00767 76 6 C 1S 0.07487 0.04665 0.02316 -0.01845 0.02775 77 2S -0.16105 -0.06445 -0.02667 0.03430 -0.05148 78 2PX -0.15530 0.10500 -0.02014 0.00834 0.07759 79 2PY 0.09747 0.07501 0.00059 0.00623 0.00743 80 2PZ -0.03088 0.10299 -0.06686 0.09174 0.02701 81 3S -0.58500 -0.81864 -0.43936 0.40508 -0.49482 82 3PX -0.89837 0.39962 -0.10167 0.13411 0.33128 83 3PY 0.58994 0.38032 -0.00715 0.05110 0.19631 84 3PZ -0.49298 0.31835 -0.22731 0.22791 0.23136 85 4XX -0.00021 0.00761 0.00261 0.00155 0.01158 86 4YY 0.00981 -0.01068 0.00814 -0.00591 -0.00959 87 4ZZ 0.00393 0.00921 -0.00382 0.00553 0.00173 88 4XY 0.00758 0.02132 0.00335 -0.00208 0.01407 89 4XZ 0.00785 0.01168 -0.00131 0.00482 0.00626 90 4YZ 0.00283 0.01608 0.00269 -0.00453 0.00766 91 7 H 1S 0.01832 -0.02340 -0.00484 0.02685 -0.00864 92 2S 0.29117 0.15423 -0.85418 1.17970 -0.31456 93 8 H 1S -0.01834 -0.02340 0.00485 -0.02687 -0.00865 94 2S -0.29139 0.15398 0.85420 -1.17961 -0.31495 95 9 H 1S -0.05951 -0.03166 -0.00970 -0.00407 -0.01643 96 2S -1.58537 -0.00702 -0.39497 0.36446 -0.08088 97 10 H 1S 0.05954 -0.03166 0.00969 0.00407 -0.01643 98 2S 1.58544 -0.00728 0.39492 -0.36439 -0.08099 99 11 O 1S -0.00471 0.01436 0.00282 -0.00159 -0.01003 100 2S -0.01129 -0.02188 0.00147 0.00029 0.00087 101 2PX 0.07921 0.00366 0.00823 -0.01893 -0.00327 102 2PY 0.01129 0.07592 0.00745 0.00785 0.02664 103 2PZ -0.01082 -0.00542 0.08014 -0.06626 -0.00571 104 3S 0.19038 -0.19961 -0.06694 0.05632 0.26528 105 3PX 0.05712 -0.01042 -0.01542 0.00991 -0.01317 106 3PY -0.04052 0.15262 0.02728 -0.01661 -0.05922 107 3PZ -0.03130 -0.01149 0.07374 -0.06810 -0.01865 108 4XX -0.00563 0.00267 0.00312 -0.00080 -0.01060 109 4YY -0.00313 0.00276 0.00188 0.00193 0.00389 110 4ZZ -0.00750 0.00689 0.00283 -0.00147 -0.00892 111 4XY 0.00299 -0.00120 -0.00001 0.00068 0.00177 112 4XZ -0.00202 -0.00788 0.00192 -0.00023 -0.00217 113 4YZ -0.00141 0.00154 0.00323 -0.00222 -0.00207 114 12 O 1S 0.00470 0.01436 -0.00282 0.00160 -0.01003 115 2S 0.01128 -0.02188 -0.00147 -0.00029 0.00086 116 2PX -0.07921 0.00367 -0.00824 0.01893 -0.00327 117 2PY 0.01129 -0.07592 0.00744 0.00785 -0.02664 118 2PZ 0.01082 -0.00541 -0.08014 0.06627 -0.00569 119 3S -0.19011 -0.19960 0.06693 -0.05645 0.26520 120 3PX -0.05712 -0.01042 0.01542 -0.00991 -0.01316 121 3PY -0.04043 -0.15261 0.02726 -0.01665 0.05919 122 3PZ 0.03129 -0.01149 -0.07375 0.06811 -0.01864 123 4XX 0.00562 0.00267 -0.00312 0.00080 -0.01060 124 4YY 0.00313 0.00276 -0.00187 -0.00194 0.00389 125 4ZZ 0.00749 0.00689 -0.00283 0.00147 -0.00891 126 4XY 0.00299 0.00120 -0.00001 0.00068 -0.00177 127 4XZ 0.00202 -0.00788 -0.00193 0.00023 -0.00217 128 4YZ -0.00140 -0.00154 0.00323 -0.00222 0.00207 129 13 C 1S -0.00001 0.02652 0.00001 0.00001 -0.06384 130 2S 0.00003 -0.00938 -0.00001 0.00000 0.04525 131 2PX 0.00023 0.00161 -0.00003 0.00000 -0.04467 132 2PY 0.00349 -0.00002 0.23480 0.20609 0.00003 133 2PZ 0.00000 0.11191 0.00002 0.00004 -0.18915 134 3S 0.00022 -0.66086 -0.00019 -0.00018 1.49257 135 3PX 0.00082 0.01614 -0.00007 0.00006 -0.28225 136 3PY 0.00428 -0.00010 0.96180 0.90374 0.00018 137 3PZ -0.00002 0.56068 0.00010 0.00019 -1.08937 138 4XX 0.00000 -0.00858 0.00000 0.00000 0.01916 139 4YY 0.00000 0.01248 0.00000 0.00000 -0.02697 140 4ZZ 0.00000 0.00172 0.00000 0.00000 -0.00044 141 4XY 0.00182 0.00000 0.01324 0.01373 0.00000 142 4XZ 0.00000 0.00030 0.00000 0.00000 0.00212 143 4YZ -0.00256 0.00000 0.01855 0.01894 0.00000 144 14 H 1S -0.00004 -0.05217 0.00000 -0.00001 0.10394 145 2S -0.00107 -0.06300 0.00016 -0.00003 0.28161 146 15 H 1S 0.00002 -0.02493 -0.00001 0.00000 0.04909 147 2S 0.00053 -0.28693 -0.00011 -0.00011 0.30627 148 16 C 1S 0.00503 0.00014 0.03731 0.03487 -0.00089 149 2S 0.00210 -0.01406 -0.06337 -0.02273 0.02507 150 2PX 0.00793 0.08600 0.00712 -0.01745 -0.13014 151 2PY -0.07423 -0.04604 0.17757 0.11190 0.10219 152 2PZ -0.04472 0.05152 -0.07622 -0.14912 -0.14913 153 3S -0.19777 0.01262 -0.66030 -0.85381 -0.05683 154 3PX 0.05035 0.44148 -0.03636 0.04194 -0.68192 155 3PY -0.22220 -0.26637 0.59707 0.42527 0.65421 156 3PZ -0.07737 0.32568 -0.31562 -0.27199 -0.68222 157 4XX -0.00015 0.00311 0.00779 0.00230 -0.00711 158 4YY 0.00188 -0.00757 -0.00860 -0.00255 0.01689 159 4ZZ -0.00231 0.00475 0.00672 0.00714 -0.00944 160 4XY 0.00284 0.00479 -0.01100 -0.01061 -0.01103 161 4XZ 0.00421 0.00578 0.00240 0.00719 -0.01167 162 4YZ -0.00002 0.00640 -0.01417 -0.00818 -0.01176 163 17 H 1S 0.01677 -0.01440 -0.07980 -0.04190 0.03589 164 2S 0.35824 0.08385 -0.44154 -0.14869 -0.25676 165 18 C 1S 0.00473 -0.01833 0.02133 0.04232 0.04284 166 2S 0.00967 -0.00779 -0.05227 -0.05414 -0.08298 167 2PX 0.04241 0.00517 -0.05961 0.06569 -0.07789 168 2PY -0.01704 0.06416 0.12053 0.09635 -0.07725 169 2PZ 0.02527 0.07963 0.07318 0.05015 -0.07048 170 3S -0.17838 0.52580 -0.37397 -0.67456 -0.87505 171 3PX 0.06901 0.12892 0.07565 0.29869 -0.30301 172 3PY -0.01323 0.20416 0.51185 0.37155 -0.42019 173 3PZ 0.11981 0.13549 0.21969 0.42532 -0.20098 174 4XX 0.00374 0.00246 -0.00837 0.00138 0.00382 175 4YY -0.00106 -0.00607 0.01755 0.02212 -0.00307 176 4ZZ 0.00009 -0.00456 -0.00919 -0.01055 0.00227 177 4XY 0.00071 -0.00720 0.00394 0.00726 0.01812 178 4XZ 0.00286 -0.00672 -0.01256 -0.00320 0.00026 179 4YZ -0.00010 -0.00702 0.00516 0.00442 0.01264 180 19 H 1S 0.01269 0.01143 -0.05892 0.00205 -0.06234 181 2S 0.22949 -0.08195 -0.11152 0.43493 0.15260 182 20 C 1S -0.00502 0.00014 -0.03732 -0.03487 -0.00090 183 2S -0.00212 -0.01407 0.06339 0.02271 0.02508 184 2PX -0.00796 0.08600 -0.00705 0.01748 -0.13013 185 2PY -0.07425 0.04599 0.17760 0.11195 -0.10214 186 2PZ 0.04478 0.05151 0.07622 0.14914 -0.14907 187 3S 0.19789 0.01252 0.66048 0.85391 -0.05653 188 3PX -0.05071 0.44149 0.03660 -0.04177 -0.68194 189 3PY -0.22218 0.26622 0.59718 0.42554 -0.65404 190 3PZ 0.07762 0.32559 0.31564 0.27210 -0.68206 191 4XX 0.00016 0.00311 -0.00779 -0.00230 -0.00710 192 4YY -0.00188 -0.00757 0.00860 0.00255 0.01689 193 4ZZ 0.00231 0.00475 -0.00672 -0.00713 -0.00945 194 4XY 0.00285 -0.00479 -0.01100 -0.01062 0.01103 195 4XZ -0.00420 0.00579 -0.00240 -0.00719 -0.01167 196 4YZ -0.00003 -0.00640 -0.01417 -0.00818 0.01175 197 21 H 1S -0.01677 -0.01441 0.07980 0.04191 0.03590 198 2S -0.35830 0.08375 0.44148 0.14884 -0.25673 199 22 C 1S -0.00472 -0.01833 -0.02133 -0.04233 0.04283 200 2S -0.00968 -0.00779 0.05227 0.05417 -0.08296 201 2PX -0.04231 0.00516 0.05960 -0.06566 -0.07790 202 2PY -0.01697 -0.06419 0.12049 0.09633 0.07728 203 2PZ -0.02519 0.07962 -0.07318 -0.05014 -0.07048 204 3S 0.17796 0.52576 0.37411 0.67469 -0.87483 205 3PX -0.06880 0.12889 -0.07565 -0.29865 -0.30303 206 3PY -0.01301 -0.20427 0.51177 0.37146 0.42033 207 3PZ -0.11966 0.13549 -0.21971 -0.42534 -0.20106 208 4XX -0.00374 0.00246 0.00837 -0.00138 0.00381 209 4YY 0.00107 -0.00607 -0.01755 -0.02212 -0.00307 210 4ZZ -0.00010 -0.00457 0.00919 0.01055 0.00228 211 4XY 0.00072 0.00720 0.00394 0.00727 -0.01812 212 4XZ -0.00287 -0.00672 0.01256 0.00321 0.00026 213 4YZ -0.00010 0.00702 0.00516 0.00443 -0.01264 214 23 H 1S -0.01268 0.01142 0.05892 -0.00202 -0.06235 215 2S -0.22887 -0.08205 0.11140 -0.43500 0.15253 66 67 68 69 70 V V V V V Eigenvalues -- 0.25352 0.28250 0.29461 0.29981 0.32263 1 1 C 1S -0.01128 0.00174 0.03058 -0.01430 -0.05016 2 2S 0.01209 0.02925 -0.03122 0.00049 -0.03616 3 2PX 0.00747 0.02441 0.24300 0.29386 0.03898 4 2PY 0.15684 0.02486 0.09351 -0.07663 -0.02246 5 2PZ 0.03782 0.08931 0.13624 0.20728 -0.09380 6 3S 0.58396 -0.10351 -0.73646 0.43723 1.56822 7 3PX -0.06624 0.07226 0.64260 1.07693 0.02053 8 3PY 1.23727 0.07407 1.34714 -1.15843 -0.58873 9 3PZ 0.18527 0.11620 0.63037 0.57978 -0.07451 10 4XX -0.01910 -0.00132 -0.00317 0.00644 -0.00699 11 4YY 0.02638 0.00692 0.00633 -0.00420 -0.00716 12 4ZZ -0.01597 -0.00089 -0.01243 0.00758 -0.00249 13 4XY -0.00699 -0.00249 -0.00405 -0.00332 -0.00015 14 4XZ -0.00847 0.00772 0.00862 -0.00683 -0.02972 15 4YZ 0.00106 -0.00134 -0.00112 -0.00206 -0.00272 16 2 C 1S -0.03488 0.00056 -0.03547 -0.04004 0.00252 17 2S 0.07508 0.01870 0.02440 0.04007 -0.06222 18 2PX 0.01165 0.03047 0.07099 0.00015 -0.16060 19 2PY 0.21388 -0.02327 -0.12461 0.01852 0.07320 20 2PZ -0.01803 0.05928 -0.00974 0.04615 -0.02811 21 3S 0.30084 -0.06238 0.90646 1.20403 0.76380 22 3PX -0.46548 0.15074 -0.00368 0.61010 -0.31310 23 3PY 0.73196 -0.02072 -0.67039 -0.45207 1.00087 24 3PZ -0.30735 0.04341 -0.04662 0.37069 -0.16124 25 4XX 0.01026 0.00104 -0.00047 -0.01760 0.00174 26 4YY -0.03441 -0.00163 -0.00902 0.00989 -0.00221 27 4ZZ 0.01562 -0.00018 0.00675 0.00109 0.00223 28 4XY 0.00262 0.00191 0.03439 0.01119 0.00608 29 4XZ 0.01035 -0.00132 0.00941 -0.01462 0.00072 30 4YZ 0.00219 0.00780 0.02683 0.01431 -0.00067 31 3 C 1S 0.03488 0.00056 -0.03548 -0.04003 -0.00252 32 2S -0.07508 0.01870 0.02441 0.04006 0.06221 33 2PX -0.01163 0.03047 0.07100 0.00016 0.16061 34 2PY 0.21388 0.02322 0.12460 -0.01851 0.07320 35 2PZ 0.01805 0.05927 -0.00976 0.04616 0.02810 36 3S -0.30096 -0.06249 0.90667 1.20368 -0.76382 37 3PX 0.46556 0.15059 -0.00371 0.61018 0.31312 38 3PY 0.73187 0.02069 0.67029 0.45226 1.00087 39 3PZ 0.30736 0.04331 -0.04664 0.37075 0.16119 40 4XX -0.01026 0.00104 -0.00048 -0.01760 -0.00174 41 4YY 0.03441 -0.00164 -0.00902 0.00989 0.00221 42 4ZZ -0.01562 -0.00018 0.00675 0.00109 -0.00223 43 4XY 0.00263 -0.00191 -0.03439 -0.01118 0.00608 44 4XZ -0.01035 -0.00132 0.00941 -0.01462 -0.00071 45 4YZ 0.00219 -0.00780 -0.02683 -0.01430 -0.00067 46 4 C 1S 0.01128 0.00173 0.03058 -0.01430 0.05016 47 2S -0.01208 0.02926 -0.03123 0.00050 0.03616 48 2PX -0.00747 0.02440 0.24299 0.29386 -0.03900 49 2PY 0.15683 -0.02491 -0.09351 0.07661 -0.02248 50 2PZ -0.03782 0.08931 0.13626 0.20728 0.09378 51 3S -0.58398 -0.10324 -0.73632 0.43707 -1.56842 52 3PX 0.06630 0.07229 0.64248 1.07701 -0.02065 53 3PY 1.23723 -0.07442 -1.34708 1.15827 -0.58906 54 3PZ -0.18529 0.11629 0.63039 0.57979 0.07452 55 4XX 0.01910 -0.00132 -0.00317 0.00644 0.00699 56 4YY -0.02638 0.00692 0.00633 -0.00420 0.00716 57 4ZZ 0.01598 -0.00089 -0.01243 0.00758 0.00249 58 4XY -0.00699 0.00250 0.00405 0.00332 -0.00016 59 4XZ 0.00848 0.00771 0.00862 -0.00682 0.02972 60 4YZ 0.00106 0.00134 0.00112 0.00206 -0.00272 61 5 C 1S 0.01627 0.00504 0.02452 0.03473 -0.00634 62 2S -0.06663 0.03809 -0.01615 -0.03657 0.09752 63 2PX -0.06994 -0.01725 0.04613 0.02213 -0.13827 64 2PY 0.13369 -0.01327 0.07357 -0.12539 0.06494 65 2PZ -0.02139 0.01230 -0.00856 0.03243 -0.07494 66 3S -0.07893 -0.16735 -0.82195 -1.05231 -0.67705 67 3PX -0.74213 0.07004 0.49785 0.01403 -0.17250 68 3PY 0.52281 -0.05093 -0.28317 -0.73025 0.65276 69 3PZ -0.46581 0.04131 0.38407 0.06203 -0.24251 70 4XX -0.01804 0.00444 0.01425 -0.00890 0.00827 71 4YY 0.02353 0.00610 -0.00947 0.00676 0.01172 72 4ZZ -0.00791 0.00047 0.00635 -0.00094 -0.00013 73 4XY -0.00473 -0.00519 -0.00426 -0.03485 -0.00780 74 4XZ -0.01220 0.00831 0.01546 -0.00557 0.00047 75 4YZ -0.00157 -0.00101 -0.00393 -0.02813 -0.00279 76 6 C 1S -0.01627 0.00504 0.02452 0.03473 0.00634 77 2S 0.06663 0.03807 -0.01613 -0.03658 -0.09751 78 2PX 0.06994 -0.01727 0.04611 0.02217 0.13828 79 2PY 0.13369 0.01323 -0.07357 0.12539 0.06491 80 2PZ 0.02140 0.01228 -0.00857 0.03244 0.07493 81 3S 0.07897 -0.16739 -0.82196 -1.05220 0.67710 82 3PX 0.74218 0.06981 0.49788 0.01414 0.17260 83 3PY 0.52271 0.05068 0.28311 0.73036 0.65266 84 3PZ 0.46583 0.04114 0.38407 0.06204 0.24258 85 4XX 0.01804 0.00443 0.01425 -0.00890 -0.00827 86 4YY -0.02353 0.00611 -0.00948 0.00676 -0.01172 87 4ZZ 0.00791 0.00046 0.00636 -0.00094 0.00013 88 4XY -0.00473 0.00519 0.00426 0.03485 -0.00781 89 4XZ 0.01220 0.00831 0.01546 -0.00557 -0.00047 90 4YZ -0.00158 0.00101 0.00393 0.02814 -0.00280 91 7 H 1S 0.05375 0.02441 0.11555 0.02119 0.01907 92 2S 0.05184 0.20538 -0.49049 -0.01120 -0.02970 93 8 H 1S -0.05375 0.02442 0.11556 0.02118 -0.01907 94 2S -0.05176 0.20537 -0.49060 -0.01113 0.02964 95 9 H 1S -0.06404 0.00230 0.01298 -0.12395 -0.00916 96 2S 0.27395 0.01339 -0.17964 0.52296 0.15937 97 10 H 1S 0.06404 0.00228 0.01299 -0.12395 0.00918 98 2S -0.27397 0.01346 -0.17963 0.52294 -0.15946 99 11 O 1S 0.05617 -0.00604 -0.06379 0.05176 -0.03606 100 2S -0.09805 0.00731 0.06418 -0.04680 -0.00085 101 2PX 0.01100 -0.00273 -0.04956 -0.06662 0.01300 102 2PY 0.11814 -0.02208 -0.09651 0.07397 -0.06746 103 2PZ 0.00758 -0.02140 -0.03322 -0.04629 -0.00561 104 3S -0.89305 0.10040 1.26651 -1.07084 0.87936 105 3PX 0.04462 -0.01837 -0.20758 -0.16657 -0.01986 106 3PY 0.37647 -0.04893 -0.51934 0.43926 -0.36826 107 3PZ 0.00312 -0.03263 -0.07346 -0.17027 0.01180 108 4XX 0.02149 -0.00476 -0.03496 0.02955 -0.02628 109 4YY -0.00524 -0.00236 0.00234 -0.00073 -0.01407 110 4ZZ 0.01893 -0.00208 -0.03779 0.03166 -0.03234 111 4XY -0.00080 -0.00148 -0.00089 -0.00750 0.00387 112 4XZ 0.00745 0.00094 -0.00029 0.00021 0.01058 113 4YZ 0.00186 -0.00327 -0.00428 -0.00117 -0.00668 114 12 O 1S -0.05617 -0.00603 -0.06380 0.05177 0.03604 115 2S 0.09806 0.00730 0.06419 -0.04679 0.00086 116 2PX -0.01099 -0.00275 -0.04955 -0.06663 -0.01299 117 2PY 0.11814 0.02206 0.09652 -0.07396 -0.06744 118 2PZ -0.00757 -0.02140 -0.03321 -0.04630 0.00561 119 3S 0.89308 0.10019 1.26664 -1.07093 -0.87903 120 3PX -0.04458 -0.01835 -0.20754 -0.16662 0.01983 121 3PY 0.37649 0.04886 0.51941 -0.43928 -0.36813 122 3PZ -0.00312 -0.03263 -0.07345 -0.17027 -0.01178 123 4XX -0.02149 -0.00476 -0.03496 0.02956 0.02627 124 4YY 0.00524 -0.00236 0.00234 -0.00073 0.01407 125 4ZZ -0.01893 -0.00207 -0.03780 0.03166 0.03233 126 4XY -0.00079 0.00148 0.00089 0.00750 0.00387 127 4XZ -0.00744 0.00095 -0.00029 0.00020 -0.01058 128 4YZ 0.00186 0.00327 0.00428 0.00117 -0.00668 129 13 C 1S 0.00001 0.06605 0.01790 -0.00953 0.00000 130 2S 0.00000 0.05008 -0.05720 -0.00738 0.00000 131 2PX -0.00001 0.03234 -0.07815 0.04110 0.00001 132 2PY -0.02731 0.00000 -0.00001 0.00001 0.19965 133 2PZ 0.00002 0.09251 0.03747 -0.00443 0.00000 134 3S -0.00018 -2.22512 -0.23767 0.22366 -0.00010 135 3PX 0.00005 0.96545 -0.13656 -0.00349 0.00004 136 3PY -0.10082 -0.00006 0.00001 -0.00004 -0.49395 137 3PZ 0.00015 1.68001 0.11748 -0.21960 0.00006 138 4XX 0.00000 -0.01182 -0.00281 0.00248 0.00000 139 4YY 0.00000 -0.00324 0.00357 0.00096 0.00000 140 4ZZ 0.00000 0.02348 -0.00176 -0.00995 0.00000 141 4XY -0.01298 0.00000 0.00000 0.00000 -0.01202 142 4XZ 0.00000 0.01293 -0.00432 0.00008 0.00000 143 4YZ -0.00083 0.00000 0.00000 0.00000 -0.02198 144 14 H 1S 0.00000 -0.02311 0.00582 -0.01282 0.00000 145 2S -0.00001 -0.47074 0.20608 -0.02102 -0.00003 146 15 H 1S 0.00000 -0.05366 -0.00954 0.00061 0.00000 147 2S -0.00005 -0.16612 -0.16610 0.12274 0.00001 148 16 C 1S -0.01676 -0.07957 0.01566 -0.00355 -0.03478 149 2S 0.01896 0.03620 0.00343 0.00148 -0.00491 150 2PX -0.05521 -0.13403 0.09964 -0.08639 0.09893 151 2PY 0.02102 -0.16175 -0.02498 0.02841 -0.13432 152 2PZ 0.06587 -0.08685 0.02373 0.02891 0.03430 153 3S 0.30676 2.45649 -0.46534 -0.00188 1.46062 154 3PX 0.00572 -0.68248 0.16514 -0.02139 -0.84688 155 3PY 0.14484 -1.68628 -0.14607 0.17940 -1.15713 156 3PZ 0.03687 -0.20628 0.20207 -0.02555 -0.59633 157 4XX -0.00217 -0.01071 -0.00187 0.00525 -0.01011 158 4YY -0.00273 0.00487 0.00142 -0.00996 0.01178 159 4ZZ -0.00111 -0.00165 0.00669 -0.00270 0.00188 160 4XY 0.00673 -0.00546 0.00479 0.00048 -0.01301 161 4XZ -0.00404 0.00815 0.00080 -0.00227 0.00704 162 4YZ -0.00417 0.00536 0.00507 -0.00612 -0.02233 163 17 H 1S -0.02335 -0.00007 0.01866 -0.04655 -0.00174 164 2S -0.31459 0.81130 0.24049 -0.17687 0.73487 165 18 C 1S -0.00304 0.04146 -0.01359 0.00019 0.06235 166 2S -0.00314 -0.01191 0.04738 0.06474 0.01351 167 2PX 0.01430 -0.07733 0.03190 0.04309 -0.09864 168 2PY -0.00196 0.07594 -0.01388 -0.04578 0.05907 169 2PZ -0.04880 -0.04045 -0.01040 -0.05585 -0.09419 170 3S 0.21893 -1.33493 0.34717 -0.10944 -2.90061 171 3PX 0.04887 -1.01281 0.17871 0.04969 -1.22154 172 3PY -0.25234 -0.20660 0.20196 -0.03463 1.48855 173 3PZ -0.06879 -0.76897 0.12895 0.01163 -1.01409 174 4XX -0.00556 0.02544 0.00071 -0.00807 -0.00306 175 4YY 0.00269 -0.01918 0.00818 0.01234 -0.00022 176 4ZZ 0.00382 0.00062 -0.00247 0.00828 -0.00066 177 4XY 0.00060 0.00833 -0.01021 0.00434 -0.00752 178 4XZ 0.00682 0.01548 -0.00016 0.01219 -0.01308 179 4YZ -0.00161 0.01578 -0.01059 0.00589 -0.00794 180 19 H 1S 0.02431 -0.02287 0.04984 0.01441 0.00803 181 2S 0.03029 -0.45314 -0.02969 0.07785 -0.96532 182 20 C 1S 0.01674 -0.07957 0.01565 -0.00354 0.03479 183 2S -0.01894 0.03620 0.00342 0.00148 0.00491 184 2PX 0.05519 -0.13401 0.09966 -0.08641 -0.09893 185 2PY 0.02101 0.16173 0.02496 -0.02841 -0.13431 186 2PZ -0.06590 -0.08686 0.02373 0.02891 -0.03429 187 3S -0.30617 2.45652 -0.46517 -0.00222 -1.46064 188 3PX -0.00584 -0.68227 0.16509 -0.02128 0.84678 189 3PY 0.14511 1.68622 0.14611 -0.17959 -1.15708 190 3PZ -0.03698 -0.20636 0.20199 -0.02542 0.59644 191 4XX 0.00217 -0.01071 -0.00187 0.00525 0.01010 192 4YY 0.00273 0.00487 0.00142 -0.00996 -0.01178 193 4ZZ 0.00111 -0.00165 0.00669 -0.00270 -0.00187 194 4XY 0.00673 0.00546 -0.00479 -0.00049 -0.01301 195 4XZ 0.00404 0.00815 0.00080 -0.00227 -0.00704 196 4YZ -0.00417 -0.00536 -0.00507 0.00611 -0.02233 197 21 H 1S 0.02336 -0.00006 0.01866 -0.04654 0.00175 198 2S 0.31462 0.81111 0.24047 -0.17692 -0.73477 199 22 C 1S 0.00305 0.04146 -0.01358 0.00018 -0.06235 200 2S 0.00313 -0.01191 0.04737 0.06474 -0.01351 201 2PX -0.01433 -0.07733 0.03188 0.04311 0.09865 202 2PY -0.00197 -0.07596 0.01388 0.04579 0.05905 203 2PZ 0.04879 -0.04044 -0.01041 -0.05583 0.09420 204 3S -0.21926 -1.33497 0.34696 -0.10891 2.90068 205 3PX -0.04913 -1.01279 0.17856 0.04993 1.22171 206 3PY -0.25226 0.20664 -0.20208 0.03489 1.48845 207 3PZ 0.06865 -0.76889 0.12886 0.01182 1.01399 208 4XX 0.00557 0.02544 0.00071 -0.00807 0.00306 209 4YY -0.00270 -0.01917 0.00818 0.01234 0.00022 210 4ZZ -0.00382 0.00062 -0.00247 0.00828 0.00066 211 4XY 0.00059 -0.00834 0.01021 -0.00434 -0.00751 212 4XZ -0.00682 0.01548 -0.00016 0.01219 0.01308 213 4YZ -0.00162 -0.01578 0.01059 -0.00590 -0.00794 214 23 H 1S -0.02432 -0.02286 0.04983 0.01441 -0.00802 215 2S -0.03037 -0.45312 -0.02980 0.07804 0.96530 71 72 73 74 75 V V V V V Eigenvalues -- 0.34275 0.36389 0.39856 0.45834 0.46696 1 1 C 1S 0.00710 0.06715 0.08851 0.05194 -0.00337 2 2S -0.03740 -0.04025 -0.15354 -0.21829 0.29559 3 2PX 0.14717 0.03772 -0.00462 -0.11239 -0.03016 4 2PY -0.05072 0.01267 -0.01988 -0.15066 0.09120 5 2PZ 0.09089 0.02307 -0.13707 0.04713 0.03525 6 3S -0.09028 -1.71764 -1.79397 -0.57373 -0.58027 7 3PX 0.15603 -0.07782 -0.17981 0.15276 0.20807 8 3PY -0.55170 0.15356 -0.26694 -2.62200 0.15866 9 3PZ -0.01559 -0.04373 -0.09767 -0.21492 0.05621 10 4XX -0.00106 0.00637 0.00706 -0.03167 0.03129 11 4YY -0.00155 0.01076 0.01231 0.04058 -0.00056 12 4ZZ 0.00261 -0.00460 -0.01328 -0.01356 0.02081 13 4XY -0.02673 -0.01169 0.00462 -0.00049 0.00346 14 4XZ -0.00408 0.02331 0.01325 -0.02863 0.04171 15 4YZ -0.01720 -0.00435 0.01073 0.01049 -0.00546 16 2 C 1S -0.08551 -0.04196 -0.02569 -0.07424 -0.00693 17 2S 0.10727 0.09334 0.05433 0.00811 0.16170 18 2PX 0.08135 0.18522 0.08462 -0.09552 0.26363 19 2PY 0.17688 0.00747 -0.06498 0.17716 0.14667 20 2PZ 0.11935 0.12392 0.08259 0.05218 -0.01748 21 3S 1.93767 0.42891 0.39030 2.96668 0.18935 22 3PX 0.48180 0.45082 0.43617 1.17686 -0.20433 23 3PY 1.46720 0.02679 -0.08346 1.83477 -0.32445 24 3PZ 0.46283 0.42848 0.29364 0.72285 0.15902 25 4XX 0.00432 0.00559 -0.00565 -0.00095 0.02113 26 4YY -0.03002 -0.00622 0.00914 -0.01662 0.03850 27 4ZZ 0.01165 0.00074 0.00302 0.01203 -0.03907 28 4XY 0.00229 -0.00325 -0.00366 0.00717 -0.00224 29 4XZ -0.00501 -0.00372 -0.00511 -0.00915 0.01324 30 4YZ -0.00180 -0.00073 0.00075 -0.00350 -0.02772 31 3 C 1S 0.08551 0.04196 0.02569 0.07425 -0.00685 32 2S -0.10727 -0.09335 -0.05434 -0.00823 0.16165 33 2PX -0.08134 -0.18523 -0.08465 0.09525 0.26366 34 2PY 0.17690 0.00747 -0.06498 0.17728 -0.14650 35 2PZ -0.11935 -0.12392 -0.08259 -0.05215 -0.01761 36 3S -1.93766 -0.42896 -0.39033 -2.96688 0.18676 37 3PX -0.48165 -0.45085 -0.43619 -1.17641 -0.20571 38 3PY 1.46727 0.02683 -0.08342 1.83456 0.32565 39 3PZ -0.46284 -0.42849 -0.29366 -0.72299 0.15832 40 4XX -0.00432 -0.00559 0.00565 0.00093 0.02112 41 4YY 0.03002 0.00623 -0.00914 0.01659 0.03853 42 4ZZ -0.01165 -0.00074 -0.00302 -0.01199 -0.03909 43 4XY 0.00229 -0.00325 -0.00366 0.00718 0.00225 44 4XZ 0.00501 0.00372 0.00511 0.00914 0.01326 45 4YZ -0.00180 -0.00073 0.00075 -0.00353 0.02771 46 4 C 1S -0.00710 -0.06716 -0.08851 -0.05194 -0.00342 47 2S 0.03741 0.04025 0.15353 0.21806 0.29585 48 2PX -0.14717 -0.03774 0.00460 0.11239 -0.03018 49 2PY -0.05071 0.01267 -0.01988 -0.15059 -0.09133 50 2PZ -0.09091 -0.02308 0.13706 -0.04717 0.03512 51 3S 0.09018 1.71764 1.79400 0.57422 -0.57976 52 3PX -0.15611 0.07781 0.17978 -0.15312 0.20753 53 3PY -0.55178 0.15348 -0.26703 -2.62183 -0.16114 54 3PZ 0.01561 0.04371 0.09765 0.21485 0.05612 55 4XX 0.00105 -0.00637 -0.00706 0.03164 0.03132 56 4YY 0.00156 -0.01076 -0.01231 -0.04058 -0.00060 57 4ZZ -0.00261 0.00459 0.01328 0.01354 0.02084 58 4XY -0.02673 -0.01169 0.00462 -0.00050 -0.00347 59 4XZ 0.00407 -0.02332 -0.01325 0.02860 0.04174 60 4YZ -0.01720 -0.00435 0.01073 0.01048 0.00546 61 5 C 1S -0.06699 -0.00463 0.06020 0.10037 0.00187 62 2S 0.12629 -0.02936 -0.10672 -0.00709 0.20320 63 2PX -0.12080 0.07262 0.16671 0.04272 -0.09146 64 2PY -0.15572 -0.11037 -0.00322 0.18693 -0.06179 65 2PZ -0.09078 0.07907 0.14848 0.03280 -0.10150 66 3S 1.36564 0.76228 -0.92483 -3.94938 -0.25692 67 3PX -0.09587 0.36964 0.81286 1.22558 0.08251 68 3PY -1.27071 -1.09379 0.05551 2.31213 0.06830 69 3PZ -0.12239 0.29723 0.59867 0.86914 0.10457 70 4XX 0.01417 0.00361 0.00433 -0.00555 0.00375 71 4YY -0.03403 -0.01562 0.01215 0.03808 0.03345 72 4ZZ 0.01124 0.00419 -0.00661 -0.00323 0.00032 73 4XY -0.00123 0.00183 -0.00167 -0.00222 -0.02002 74 4XZ 0.00311 0.00366 0.01014 0.01600 0.00554 75 4YZ -0.00084 0.00401 0.00370 -0.00492 -0.01407 76 6 C 1S 0.06699 0.00463 -0.06020 -0.10037 0.00178 77 2S -0.12629 0.02936 0.10671 0.00692 0.20320 78 2PX 0.12080 -0.07263 -0.16672 -0.04261 -0.09146 79 2PY -0.15574 -0.11037 -0.00322 0.18687 0.06201 80 2PZ 0.09075 -0.07907 -0.14847 -0.03273 -0.10151 81 3S -1.36563 -0.76226 0.92484 3.94959 -0.25303 82 3PX 0.09580 -0.36971 -0.81285 -1.22553 0.08153 83 3PY -1.27073 -1.09377 0.05559 2.31232 -0.06559 84 3PZ 0.12232 -0.29727 -0.59863 -0.86905 0.10389 85 4XX -0.01417 -0.00361 -0.00434 0.00555 0.00376 86 4YY 0.03403 0.01562 -0.01215 -0.03811 0.03341 87 4ZZ -0.01124 -0.00419 0.00662 0.00323 0.00033 88 4XY -0.00123 0.00183 -0.00167 -0.00224 0.02002 89 4XZ -0.00311 -0.00366 -0.01014 -0.01600 0.00553 90 4YZ -0.00084 0.00401 0.00370 -0.00494 0.01407 91 7 H 1S -0.02462 -0.02479 -0.00913 -0.07176 -0.07408 92 2S 0.57655 0.37978 0.17678 0.62829 0.06231 93 8 H 1S 0.02464 0.02480 0.00915 0.07188 -0.07397 94 2S -0.57661 -0.37981 -0.17681 -0.62837 0.06165 95 9 H 1S 0.00159 0.02622 0.06410 0.11562 -0.05021 96 2S 0.45222 -0.03352 -0.48668 -0.85273 0.08661 97 10 H 1S -0.00158 -0.02622 -0.06409 -0.11558 -0.05031 98 2S -0.45222 0.03351 0.48665 0.85264 0.08744 99 11 O 1S -0.01822 0.03028 0.02723 -0.04388 -0.00796 100 2S 0.01274 -0.03294 -0.06753 -0.06093 -0.04080 101 2PX 0.13242 0.05153 -0.00838 -0.00401 0.00926 102 2PY -0.01609 0.07824 0.10639 0.10066 0.04029 103 2PZ 0.08254 0.01978 -0.02275 -0.04284 -0.00586 104 3S 0.41467 -0.58789 -0.32811 1.66892 0.33790 105 3PX 0.10958 0.05467 -0.01928 -0.09443 -0.04625 106 3PY -0.15980 0.30010 0.25083 -0.52469 -0.13201 107 3PZ 0.08387 -0.00269 -0.05300 0.03165 0.00003 108 4XX -0.00703 0.01180 -0.00266 -0.04915 -0.01796 109 4YY -0.00030 0.00680 0.00122 0.00368 -0.00657 110 4ZZ -0.01620 0.01574 0.00409 -0.06014 -0.02588 111 4XY 0.01358 0.00342 -0.00067 -0.00094 0.00568 112 4XZ 0.00003 -0.01171 -0.00657 0.01028 0.00943 113 4YZ 0.00722 0.00495 -0.00709 -0.00483 -0.00381 114 12 O 1S 0.01821 -0.03028 -0.02723 0.04388 -0.00792 115 2S -0.01273 0.03294 0.06753 0.06098 -0.04074 116 2PX -0.13243 -0.05152 0.00840 0.00400 0.00926 117 2PY -0.01608 0.07824 0.10640 0.10069 -0.04018 118 2PZ -0.08253 -0.01977 0.02276 0.04286 -0.00582 119 3S -0.41458 0.58795 0.32815 -1.66925 0.33633 120 3PX -0.10960 -0.05464 0.01930 0.09442 -0.04621 121 3PY -0.15975 0.30013 0.25085 -0.52482 0.13151 122 3PZ -0.08386 0.00269 0.05301 -0.03164 -0.00005 123 4XX 0.00703 -0.01180 0.00266 0.04917 -0.01792 124 4YY 0.00030 -0.00680 -0.00122 -0.00366 -0.00658 125 4ZZ 0.01620 -0.01574 -0.00409 0.06017 -0.02583 126 4XY 0.01358 0.00342 -0.00067 -0.00094 -0.00567 127 4XZ -0.00003 0.01170 0.00657 -0.01029 0.00942 128 4YZ 0.00722 0.00495 -0.00709 -0.00483 0.00380 129 13 C 1S 0.00000 0.00000 0.00000 -0.00002 0.03495 130 2S 0.00000 0.00000 0.00000 0.00000 0.03947 131 2PX -0.00001 -0.00001 0.00001 -0.00005 0.06700 132 2PY 0.06160 -0.08858 0.24495 -0.04661 -0.00001 133 2PZ 0.00001 0.00000 0.00000 0.00009 -0.23747 134 3S 0.00007 -0.00001 0.00002 0.00006 -0.36184 135 3PX -0.00004 -0.00004 0.00001 0.00007 -0.08866 136 3PY 0.34025 -1.10110 0.53141 -0.25467 -0.00009 137 3PZ -0.00006 0.00000 -0.00003 -0.00028 0.76383 138 4XX 0.00000 0.00000 0.00000 0.00001 -0.00996 139 4YY 0.00000 0.00000 0.00000 -0.00002 0.03711 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01494 141 4XY -0.00661 -0.00313 -0.02112 0.00987 0.00001 142 4XZ 0.00000 0.00000 0.00000 -0.00002 0.04964 143 4YZ 0.00722 -0.02806 0.00792 -0.00635 -0.00001 144 14 H 1S 0.00000 0.00000 0.00000 -0.00005 0.10572 145 2S 0.00003 0.00001 0.00000 -0.00006 0.11990 146 15 H 1S 0.00001 0.00000 0.00000 0.00013 -0.23848 147 2S -0.00002 0.00000 0.00001 0.00003 -0.08459 148 16 C 1S 0.00017 -0.01702 -0.03390 0.02705 -0.00948 149 2S 0.02660 0.00245 -0.00203 0.01384 0.02314 150 2PX -0.03571 0.07215 -0.08026 0.15228 0.27925 151 2PY 0.00626 -0.10128 0.00165 -0.03384 -0.10426 152 2PZ -0.05914 0.19761 -0.14164 0.04529 0.08925 153 3S -0.01858 0.38569 1.38089 -0.87142 0.07016 154 3PX -0.15101 0.40533 -1.13141 0.42558 -0.26893 155 3PY 0.23224 -0.68849 -0.28273 0.20312 -0.10652 156 3PZ -0.22960 0.50896 -1.04833 0.55619 -0.09391 157 4XX -0.00666 0.00531 -0.02036 0.00363 -0.02002 158 4YY 0.00563 -0.00351 0.01067 0.00337 0.01419 159 4ZZ 0.00345 -0.00437 0.00398 0.00728 0.01806 160 4XY 0.01228 -0.00955 -0.00550 0.01056 -0.01009 161 4XZ 0.00035 0.00555 -0.01042 0.01160 -0.01353 162 4YZ -0.00357 -0.00917 -0.01782 0.00587 -0.01886 163 17 H 1S 0.02444 -0.05842 0.00381 0.02505 -0.08667 164 2S -0.09591 0.19492 0.20915 -0.05106 0.10659 165 18 C 1S -0.01817 0.04885 0.03264 -0.03232 -0.00385 166 2S 0.01967 -0.02653 -0.02570 0.02850 -0.16961 167 2PX -0.02314 0.05909 -0.16492 0.05335 -0.12859 168 2PY -0.09309 0.19691 -0.15457 -0.00839 -0.11684 169 2PZ 0.01060 -0.03744 -0.09690 0.10199 -0.07681 170 3S 0.67437 -1.76892 -1.20227 0.89601 0.16769 171 3PX -0.10112 0.08334 -1.34888 0.68662 0.14384 172 3PY -0.89431 2.07368 -0.59365 0.06522 0.19072 173 3PZ -0.01295 -0.03511 -0.91199 0.45676 0.11485 174 4XX 0.00712 -0.01366 0.01145 0.00298 -0.01490 175 4YY -0.00718 0.01527 -0.01448 -0.00897 -0.00596 176 4ZZ 0.00125 0.00069 -0.00033 -0.00133 -0.01772 177 4XY 0.00038 -0.00243 -0.00160 -0.00089 0.00378 178 4XZ 0.00630 -0.00716 0.00040 -0.01268 -0.03293 179 4YZ -0.00069 -0.00360 -0.00179 -0.00152 -0.00801 180 19 H 1S 0.01527 0.00435 0.02459 -0.05763 -0.06674 181 2S 0.20451 -0.48713 -0.40587 0.28722 0.01463 182 20 C 1S -0.00017 0.01702 0.03390 -0.02705 -0.00951 183 2S -0.02659 -0.00244 0.00204 -0.01386 0.02310 184 2PX 0.03572 -0.07216 0.08026 -0.15255 0.27906 185 2PY 0.00623 -0.10129 0.00164 -0.03396 0.10419 186 2PZ 0.05914 -0.19762 0.14164 -0.04537 0.08926 187 3S 0.01842 -0.38565 -1.38108 0.87155 0.07101 188 3PX 0.15113 -0.40541 1.13148 -0.42536 -0.26919 189 3PY 0.23214 -0.68848 -0.28284 0.20324 0.10678 190 3PZ 0.22960 -0.50893 1.04837 -0.55617 -0.09442 191 4XX 0.00666 -0.00532 0.02036 -0.00361 -0.02002 192 4YY -0.00563 0.00351 -0.01067 -0.00337 0.01418 193 4ZZ -0.00345 0.00437 -0.00398 -0.00730 0.01805 194 4XY 0.01228 -0.00955 -0.00550 0.01055 0.01010 195 4XZ -0.00034 -0.00555 0.01042 -0.01158 -0.01354 196 4YZ -0.00358 -0.00917 -0.01782 0.00585 0.01887 197 21 H 1S -0.02440 0.05842 -0.00380 -0.02490 -0.08672 198 2S 0.09581 -0.19493 -0.20916 0.05100 0.10662 199 22 C 1S 0.01816 -0.04885 -0.03264 0.03233 -0.00382 200 2S -0.01964 0.02654 0.02572 -0.02825 -0.16965 201 2PX 0.02315 -0.05906 0.16491 -0.05323 -0.12863 202 2PY -0.09309 0.19692 -0.15458 -0.00847 0.11683 203 2PZ -0.01059 0.03743 0.09690 -0.10195 -0.07690 204 3S -0.67429 1.76888 1.20241 -0.89639 0.16692 205 3PX 0.10112 -0.08315 1.34893 -0.68681 0.14327 206 3PY -0.89435 2.07370 -0.59378 0.06541 -0.19069 207 3PZ 0.01306 0.03501 0.91204 -0.45686 0.11446 208 4XX -0.00712 0.01366 -0.01145 -0.00296 -0.01491 209 4YY 0.00718 -0.01527 0.01449 0.00899 -0.00595 210 4ZZ -0.00125 -0.00070 0.00033 0.00134 -0.01772 211 4XY 0.00039 -0.00244 -0.00159 -0.00088 -0.00378 212 4XZ -0.00630 0.00716 -0.00039 0.01272 -0.03292 213 4YZ -0.00069 -0.00360 -0.00179 -0.00152 0.00801 214 23 H 1S -0.01525 -0.00434 -0.02458 0.05775 -0.06668 215 2S -0.20448 0.48713 0.40589 -0.28726 0.01439 76 77 78 79 80 V V V V V Eigenvalues -- 0.47957 0.49606 0.52000 0.52127 0.53035 1 1 C 1S 0.01114 0.00684 0.01322 0.01835 0.00341 2 2S -0.04058 -0.13561 -0.13355 -0.21687 -0.03360 3 2PX 0.44440 -0.25138 0.02035 -0.00475 0.07005 4 2PY 0.01866 -0.07238 -0.10018 -0.15217 -0.06162 5 2PZ 0.28987 0.29613 0.22007 -0.04778 0.06357 6 3S -0.14328 0.21062 0.23975 0.67858 0.06311 7 3PX 1.60197 0.24907 0.00672 0.17272 0.59104 8 3PY -0.09854 -0.06898 -0.00451 0.13533 -0.30542 9 3PZ 1.18817 -0.23449 -0.18658 0.15259 0.24665 10 4XX 0.00661 -0.02112 0.00002 0.01239 -0.01101 11 4YY 0.00099 0.00983 -0.00524 -0.01159 0.00063 12 4ZZ -0.00791 -0.00709 -0.00209 -0.00454 0.00432 13 4XY -0.02187 0.01601 -0.03584 0.01540 -0.00075 14 4XZ -0.00238 -0.01241 0.01047 0.02479 0.00453 15 4YZ -0.01226 0.00772 -0.02932 0.01224 -0.00895 16 2 C 1S -0.02359 0.00360 -0.03034 -0.01059 -0.01650 17 2S 0.12512 -0.10267 -0.12865 -0.02981 -0.14672 18 2PX 0.10254 -0.23629 0.16707 0.13905 0.21558 19 2PY -0.12468 0.01974 -0.37941 0.03117 -0.01392 20 2PZ 0.12852 0.11514 0.19068 -0.02910 -0.09006 21 3S -0.37732 0.09671 0.09958 0.20429 0.74151 22 3PX 1.23506 0.25604 -0.22580 -0.23079 -0.09321 23 3PY -2.04935 -0.04360 0.45649 -0.16135 -0.40183 24 3PZ 0.42197 -0.06545 -0.25028 -0.04159 0.50124 25 4XX -0.00446 0.00080 0.01889 -0.01469 -0.00896 26 4YY -0.00839 -0.00576 -0.06536 0.01120 -0.01299 27 4ZZ 0.01301 -0.01308 0.00186 -0.01348 -0.01464 28 4XY 0.01430 0.00147 0.02094 0.02042 -0.00518 29 4XZ -0.01654 -0.01242 -0.03084 -0.02459 -0.02123 30 4YZ 0.00693 -0.00650 -0.00316 -0.01121 0.00641 31 3 C 1S 0.02359 0.00361 -0.03034 -0.01058 0.01648 32 2S -0.12513 -0.10269 -0.12878 -0.02989 0.14689 33 2PX -0.10258 -0.23631 0.16719 0.13908 -0.21536 34 2PY -0.12467 -0.01976 0.37941 -0.03109 -0.01364 35 2PZ -0.12858 0.11514 0.19062 -0.02915 0.09038 36 3S 0.37720 0.09669 0.09986 0.20426 -0.74183 37 3PX -1.23528 0.25579 -0.22612 -0.23085 0.09295 38 3PY -2.04931 0.04320 -0.45624 0.16176 -0.40217 39 3PZ -0.42200 -0.06558 -0.25005 -0.04138 -0.50159 40 4XX 0.00446 0.00080 0.01888 -0.01470 0.00897 41 4YY 0.00838 -0.00576 -0.06536 0.01121 0.01298 42 4ZZ -0.01300 -0.01308 0.00184 -0.01349 0.01463 43 4XY 0.01430 -0.00147 -0.02095 -0.02042 -0.00518 44 4XZ 0.01655 -0.01242 -0.03085 -0.02459 0.02121 45 4YZ 0.00692 0.00651 0.00316 0.01121 0.00641 46 4 C 1S -0.01114 0.00684 0.01321 0.01835 -0.00339 47 2S 0.04052 -0.13562 -0.13351 -0.21680 0.03359 48 2PX -0.44433 -0.25147 0.02037 -0.00471 -0.07005 49 2PY 0.01869 0.07240 0.10020 0.15217 -0.06149 50 2PZ -0.28999 0.29605 0.22006 -0.04773 -0.06340 51 3S 0.14344 0.21064 0.23989 0.67851 -0.06276 52 3PX -1.60205 0.24872 0.00695 0.17297 -0.59108 53 3PY -0.09843 0.06892 0.00446 -0.13554 -0.30550 54 3PZ -1.18817 -0.23473 -0.18651 0.15270 -0.24679 55 4XX -0.00662 -0.02112 0.00003 0.01240 0.01106 56 4YY -0.00098 0.00984 -0.00525 -0.01160 -0.00065 57 4ZZ 0.00790 -0.00709 -0.00208 -0.00453 -0.00431 58 4XY -0.02186 -0.01601 0.03583 -0.01541 -0.00074 59 4XZ 0.00237 -0.01241 0.01048 0.02479 -0.00446 60 4YZ -0.01226 -0.00772 0.02932 -0.01224 -0.00894 61 5 C 1S -0.01834 -0.00974 0.01024 -0.02310 0.00931 62 2S 0.06067 -0.16645 -0.01664 -0.14060 0.01794 63 2PX -0.12337 -0.21471 0.03125 -0.24428 -0.04824 64 2PY 0.09223 0.18319 -0.20404 0.30722 0.06274 65 2PZ -0.08875 0.22692 0.15670 -0.06038 0.02336 66 3S -0.89123 0.07210 0.11599 -0.22670 -0.62443 67 3PX -0.75156 0.19747 -0.07340 0.37974 -0.04653 68 3PY 2.36035 -0.30133 0.33795 -0.56304 0.89438 69 3PZ -0.64974 -0.11201 -0.14189 0.16819 -0.18439 70 4XX -0.00299 0.00553 -0.01849 -0.00879 0.00006 71 4YY -0.01882 -0.04271 0.03064 -0.04928 0.00545 72 4ZZ 0.00140 0.00010 -0.01580 0.00688 0.00060 73 4XY 0.00876 0.01625 -0.00520 0.00855 0.00135 74 4XZ -0.02187 -0.00898 -0.01301 -0.03870 0.00346 75 4YZ 0.00810 0.00215 -0.00776 -0.00343 0.00326 76 6 C 1S 0.01834 -0.00973 0.01024 -0.02311 -0.00932 77 2S -0.06070 -0.16648 -0.01664 -0.14060 -0.01787 78 2PX 0.12344 -0.21468 0.03124 -0.24431 0.04799 79 2PY 0.09223 -0.18317 0.20402 -0.30718 0.06268 80 2PZ 0.08876 0.22696 0.15673 -0.06040 -0.02341 81 3S 0.89127 0.07230 0.11600 -0.22653 0.62432 82 3PX 0.75169 0.19765 -0.07352 0.37960 0.04688 83 3PY 2.36025 0.30182 -0.33815 0.56285 0.89444 84 3PZ 0.64982 -0.11187 -0.14207 0.16803 0.18455 85 4XX 0.00299 0.00552 -0.01849 -0.00879 -0.00009 86 4YY 0.01882 -0.04270 0.03064 -0.04929 -0.00544 87 4ZZ -0.00140 0.00010 -0.01580 0.00689 -0.00060 88 4XY 0.00876 -0.01625 0.00521 -0.00855 0.00137 89 4XZ 0.02187 -0.00897 -0.01301 -0.03871 -0.00349 90 4YZ 0.00810 -0.00216 0.00776 0.00343 0.00328 91 7 H 1S -0.03968 -0.05550 -0.14543 -0.10873 -0.04496 92 2S -0.04944 0.01690 -0.14436 -0.11334 -0.00716 93 8 H 1S 0.03974 -0.05549 -0.14544 -0.10873 0.04479 94 2S 0.04939 0.01690 -0.14442 -0.11338 0.00719 95 9 H 1S -0.07182 -0.01984 -0.02632 -0.16655 0.02043 96 2S -0.09596 -0.05749 0.04021 0.01180 -0.12675 97 10 H 1S 0.07185 -0.01982 -0.02632 -0.16658 -0.02063 98 2S 0.09594 -0.05749 0.04021 0.01184 0.12684 99 11 O 1S 0.00304 0.00222 0.00358 0.00289 -0.00981 100 2S -0.01809 0.02892 0.00891 0.00425 -0.00296 101 2PX -0.01883 0.04166 -0.13032 0.07608 0.00415 102 2PY 0.01830 -0.03478 -0.00447 -0.00599 -0.00004 103 2PZ -0.00852 0.05004 -0.08250 0.03592 -0.00764 104 3S 0.04302 -0.16502 -0.10970 -0.09493 0.27031 105 3PX 0.25884 -0.00893 -0.01662 -0.02148 0.06723 106 3PY 0.00266 0.06097 0.05871 0.07130 -0.11465 107 3PZ 0.18950 0.01962 -0.00345 -0.01279 0.05371 108 4XX -0.00037 0.01646 0.00358 0.00879 -0.00890 109 4YY -0.00155 -0.00427 0.00142 0.00339 -0.00494 110 4ZZ -0.00303 0.01472 0.01067 -0.00241 -0.00865 111 4XY 0.01525 0.01864 -0.01307 0.00863 -0.00026 112 4XZ 0.00184 -0.00655 -0.00007 -0.00270 -0.00088 113 4YZ 0.00836 -0.01373 -0.02271 0.00716 0.00197 114 12 O 1S -0.00304 0.00222 0.00358 0.00289 0.00981 115 2S 0.01809 0.02892 0.00891 0.00425 0.00300 116 2PX 0.01884 0.04166 -0.13032 0.07608 -0.00421 117 2PY 0.01831 0.03477 0.00450 0.00602 -0.00007 118 2PZ 0.00851 0.05004 -0.08250 0.03591 0.00761 119 3S -0.04305 -0.16505 -0.10967 -0.09505 -0.27034 120 3PX -0.25884 -0.00900 -0.01660 -0.02145 -0.06724 121 3PY 0.00266 -0.06098 -0.05868 -0.07134 -0.11464 122 3PZ -0.18949 0.01958 -0.00344 -0.01277 -0.05371 123 4XX 0.00037 0.01646 0.00358 0.00880 0.00890 124 4YY 0.00155 -0.00426 0.00141 0.00338 0.00496 125 4ZZ 0.00303 0.01472 0.01067 -0.00240 0.00866 126 4XY 0.01526 -0.01864 0.01307 -0.00862 -0.00026 127 4XZ -0.00184 -0.00654 -0.00007 -0.00270 0.00088 128 4YZ 0.00836 0.01373 0.02271 -0.00716 0.00198 129 13 C 1S -0.00001 0.01619 -0.00020 -0.01260 -0.00001 130 2S -0.00002 0.06676 -0.02805 -0.06185 0.00007 131 2PX -0.00001 0.01742 -0.01291 0.14519 0.00014 132 2PY -0.01464 0.00001 -0.00019 -0.00010 0.62145 133 2PZ 0.00004 -0.12432 0.09066 0.19728 -0.00004 134 3S 0.00011 -0.56109 0.13013 0.69596 0.00002 135 3PX 0.00003 0.10388 -0.18385 -0.37532 -0.00052 136 3PY 0.07198 -0.00001 0.00023 0.00011 -0.73911 137 3PZ -0.00013 0.57853 -0.26258 -0.65159 -0.00027 138 4XX 0.00000 -0.01144 0.01735 0.00098 0.00003 139 4YY 0.00000 0.01283 -0.01318 0.03408 -0.00002 140 4ZZ 0.00000 0.01190 0.00056 -0.02602 0.00000 141 4XY 0.00180 0.00000 -0.00001 0.00000 0.00888 142 4XZ -0.00001 0.03669 0.00184 -0.01394 0.00001 143 4YZ -0.00675 0.00000 0.00000 0.00000 0.00431 144 14 H 1S -0.00003 0.02163 0.08594 -0.05009 0.00013 145 2S -0.00004 0.06033 0.18736 0.12359 0.00028 146 15 H 1S 0.00003 -0.10304 -0.03406 -0.05259 0.00001 147 2S 0.00001 0.06018 -0.03614 0.01232 0.00004 148 16 C 1S 0.00057 -0.01828 0.01356 0.01276 0.02846 149 2S 0.01500 -0.02348 -0.15880 -0.07239 0.02629 150 2PX 0.14510 0.00575 0.11359 0.05435 -0.28200 151 2PY -0.03023 -0.01087 0.03543 -0.11421 0.08105 152 2PZ -0.08115 0.14885 0.02522 -0.01894 0.20001 153 3S -0.02370 0.44904 -0.17487 -0.42919 0.20439 154 3PX -0.26026 -0.01984 -0.02371 0.04678 0.60844 155 3PY 0.06753 -0.36617 0.20857 0.60685 -0.17608 156 3PZ 0.05651 -0.30541 0.08193 0.15398 -0.30731 157 4XX -0.00716 -0.02606 -0.00607 0.02800 0.00137 158 4YY 0.00480 0.01984 -0.00835 -0.06727 0.04393 159 4ZZ 0.00668 -0.00637 0.00086 0.02507 -0.00855 160 4XY -0.00731 -0.00839 -0.01064 0.00264 0.00846 161 4XZ -0.00433 -0.01227 -0.02612 0.00001 0.05423 162 4YZ 0.00801 -0.00935 0.01766 0.00168 -0.03806 163 17 H 1S 0.00426 0.00504 0.03758 -0.15821 0.23605 164 2S -0.01278 0.13301 -0.10651 -0.10737 0.00908 165 18 C 1S 0.00331 0.00716 -0.01242 -0.01463 -0.00023 166 2S -0.04592 0.08238 -0.30232 -0.26108 0.14944 167 2PX -0.03545 -0.11309 -0.06317 0.16299 0.01963 168 2PY -0.07087 -0.16156 0.09277 0.15398 0.16733 169 2PZ -0.00604 -0.09434 0.07043 0.02843 0.21537 170 3S -0.16936 -0.25497 0.47146 0.50735 -0.06567 171 3PX -0.13103 0.01207 0.15450 -0.05066 -0.00137 172 3PY 0.16299 0.23278 -0.05858 -0.21000 -0.13835 173 3PZ -0.05559 0.08054 0.01819 -0.01349 -0.03457 174 4XX 0.01100 -0.00718 -0.01185 -0.01216 -0.01336 175 4YY -0.01698 0.03186 -0.04511 -0.05413 0.03787 176 4ZZ -0.00777 -0.00339 -0.00928 0.00064 0.01129 177 4XY -0.00264 -0.00907 -0.00671 0.01823 0.00106 178 4XZ -0.01661 0.00857 -0.04423 -0.03805 0.01693 179 4YZ -0.00016 -0.00927 -0.00045 0.02310 0.00379 180 19 H 1S -0.05440 0.09151 -0.10133 -0.24063 0.06348 181 2S -0.07291 -0.05231 0.02565 0.08175 0.07408 182 20 C 1S -0.00057 -0.01828 0.01357 0.01277 -0.02841 183 2S -0.01499 -0.02348 -0.15876 -0.07238 -0.02637 184 2PX -0.14520 0.00575 0.11336 0.05421 0.28201 185 2PY -0.03020 0.01086 -0.03553 0.11418 0.08084 186 2PZ 0.08109 0.14885 0.02535 -0.01883 -0.19991 187 3S 0.02360 0.44902 -0.17472 -0.42898 -0.20497 188 3PX 0.26034 -0.01981 -0.02327 0.04690 -0.60801 189 3PY 0.06743 0.36620 -0.20836 -0.60678 -0.17644 190 3PZ -0.05641 -0.30542 0.08170 0.15378 0.30732 191 4XX 0.00717 -0.02606 -0.00606 0.02800 -0.00137 192 4YY -0.00481 0.01983 -0.00832 -0.06725 -0.04390 193 4ZZ -0.00668 -0.00637 0.00086 0.02506 0.00854 194 4XY -0.00732 0.00839 0.01064 -0.00266 0.00841 195 4XZ 0.00434 -0.01227 -0.02608 0.00002 -0.05421 196 4YZ 0.00801 0.00935 -0.01763 -0.00166 -0.03808 197 21 H 1S -0.00428 0.00504 0.03776 -0.15816 -0.23569 198 2S 0.01281 0.13302 -0.10651 -0.10735 -0.00952 199 22 C 1S -0.00330 0.00716 -0.01242 -0.01463 0.00019 200 2S 0.04597 0.08238 -0.30220 -0.26105 -0.14963 201 2PX 0.03550 -0.11306 -0.06315 0.16294 -0.01953 202 2PY -0.07091 0.16156 -0.09290 -0.15404 0.16689 203 2PZ 0.00606 -0.09435 0.07057 0.02850 -0.21513 204 3S 0.16933 -0.25498 0.47134 0.50723 0.06617 205 3PX 0.13100 0.01207 0.15448 -0.05071 0.00151 206 3PY 0.16307 -0.23278 0.05865 0.21004 -0.13783 207 3PZ 0.05552 0.08056 0.01816 -0.01360 0.03459 208 4XX -0.01100 -0.00717 -0.01186 -0.01217 0.01335 209 4YY 0.01698 0.03186 -0.04508 -0.05411 -0.03795 210 4ZZ 0.00777 -0.00339 -0.00927 0.00065 -0.01127 211 4XY -0.00264 0.00907 0.00670 -0.01823 0.00108 212 4XZ 0.01663 0.00857 -0.04421 -0.03804 -0.01696 213 4YZ -0.00017 0.00927 0.00045 -0.02310 0.00383 214 23 H 1S 0.05439 0.09152 -0.10126 -0.24060 -0.06346 215 2S 0.07293 -0.05230 0.02569 0.08171 -0.07404 81 82 83 84 85 V V V V V Eigenvalues -- 0.53640 0.55467 0.57275 0.57829 0.58670 1 1 C 1S -0.01711 0.01238 0.00732 0.00302 0.00398 2 2S -0.12939 -0.10140 -0.03690 0.04152 0.01111 3 2PX 0.03358 0.00502 0.18105 -0.13037 0.08058 4 2PY 0.03235 -0.08958 0.10778 -0.10892 -0.07211 5 2PZ -0.02842 -0.11368 0.02268 0.32968 0.06547 6 3S -0.04488 0.34977 -0.11527 0.07153 0.36342 7 3PX -0.03651 0.14929 -0.40482 0.42660 -0.29179 8 3PY 0.00871 -0.09794 0.27559 -0.44784 0.01443 9 3PZ 0.01279 0.22417 -0.03133 -0.31719 -0.23193 10 4XX -0.04662 0.00583 0.01159 0.00109 0.02564 11 4YY 0.00626 -0.00279 -0.00271 0.00368 -0.00626 12 4ZZ -0.01326 0.00322 -0.01608 0.01142 0.00242 13 4XY -0.00703 -0.00066 -0.00090 -0.00411 0.01353 14 4XZ -0.05398 0.01352 -0.00450 0.01268 0.01911 15 4YZ -0.00520 0.00159 -0.00335 -0.00208 0.00532 16 2 C 1S 0.00612 -0.00891 -0.00495 -0.02743 -0.00586 17 2S -0.21138 -0.02573 0.10150 0.03085 -0.11729 18 2PX -0.08964 0.06494 -0.13452 0.06633 -0.13960 19 2PY 0.06224 -0.13921 -0.03153 -0.02054 -0.11833 20 2PZ -0.18175 -0.00070 0.14291 -0.01692 0.22125 21 3S 0.32488 0.11980 -0.37868 0.71401 -0.27101 22 3PX -0.00299 0.01947 0.11200 -0.07048 0.11346 23 3PY -0.12366 0.12335 0.08033 0.22747 0.30688 24 3PZ 0.12464 -0.05085 -0.33012 0.35088 -0.36028 25 4XX -0.00115 0.01289 0.00231 -0.00335 -0.02528 26 4YY -0.02606 -0.01659 0.01263 0.00232 -0.02518 27 4ZZ 0.00249 0.00426 -0.01011 -0.00790 0.01363 28 4XY 0.02575 -0.00418 0.01141 -0.00144 -0.02190 29 4XZ 0.00366 -0.01554 -0.00730 -0.00390 -0.05581 30 4YZ 0.00076 -0.00580 -0.01772 -0.00363 -0.00720 31 3 C 1S 0.00615 -0.00890 -0.00495 0.02743 -0.00587 32 2S -0.21125 -0.02570 0.10144 -0.03088 -0.11724 33 2PX -0.08988 0.06489 -0.13455 -0.06634 -0.13957 34 2PY -0.06217 0.13922 0.03164 -0.02056 0.11818 35 2PZ -0.18167 -0.00067 0.14294 0.01693 0.22127 36 3S 0.32390 0.11958 -0.37850 -0.71397 -0.27150 37 3PX -0.00280 0.01947 0.11209 0.07052 0.11319 38 3PY 0.12350 -0.12340 -0.08034 0.22757 -0.30668 39 3PZ 0.12413 -0.05099 -0.32992 -0.35098 -0.36071 40 4XX -0.00114 0.01289 0.00229 0.00335 -0.02526 41 4YY -0.02602 -0.01659 0.01265 -0.00231 -0.02522 42 4ZZ 0.00250 0.00426 -0.01011 0.00789 0.01364 43 4XY -0.02576 0.00418 -0.01141 -0.00145 0.02190 44 4XZ 0.00368 -0.01553 -0.00730 0.00388 -0.05582 45 4YZ -0.00076 0.00581 0.01772 -0.00362 0.00721 46 4 C 1S -0.01711 0.01238 0.00732 -0.00301 0.00398 47 2S -0.12931 -0.10139 -0.03683 -0.04155 0.01101 48 2PX 0.03355 0.00502 0.18104 0.13046 0.08060 49 2PY -0.03243 0.08956 -0.10773 -0.10896 0.07209 50 2PZ -0.02848 -0.11369 0.02276 -0.32967 0.06540 51 3S -0.04504 0.34978 -0.11529 -0.07159 0.36378 52 3PX -0.03702 0.14918 -0.40467 -0.42674 -0.29201 53 3PY -0.00923 0.09779 -0.27549 -0.44796 -0.01466 54 3PZ 0.01265 0.22412 -0.03136 0.31722 -0.23193 55 4XX -0.04660 0.00584 0.01160 -0.00109 0.02563 56 4YY 0.00624 -0.00279 -0.00273 -0.00368 -0.00624 57 4ZZ -0.01326 0.00322 -0.01608 -0.01142 0.00241 58 4XY 0.00703 0.00066 0.00090 -0.00411 -0.01353 59 4XZ -0.05398 0.01352 -0.00449 -0.01268 0.01911 60 4YZ 0.00519 -0.00160 0.00335 -0.00207 -0.00532 61 5 C 1S 0.01380 -0.01075 0.01177 0.01085 0.00045 62 2S -0.09146 -0.08928 0.14400 -0.02387 0.18053 63 2PX 0.19084 0.02476 -0.01920 0.17964 0.13818 64 2PY -0.13217 0.08971 -0.06710 0.01980 0.07868 65 2PZ 0.18991 -0.18617 0.04184 -0.23422 -0.44522 66 3S 0.13723 -0.07293 -0.03081 -0.74361 -0.13820 67 3PX -0.21891 0.06047 0.03879 -0.09600 -0.13430 68 3PY 0.19742 -0.19896 0.18135 0.74017 -0.08570 69 3PZ -0.21783 0.21781 -0.06169 0.25988 0.45823 70 4XX 0.00975 -0.01366 0.01074 -0.01225 0.00182 71 4YY -0.00134 -0.01872 0.02210 -0.00808 0.01349 72 4ZZ -0.00790 0.00213 0.00868 0.00862 0.02576 73 4XY 0.01937 -0.00462 0.00507 0.01354 -0.01572 74 4XZ 0.01827 -0.02750 0.03365 0.00312 0.02678 75 4YZ 0.01010 0.01091 0.00130 -0.00441 0.03239 76 6 C 1S 0.01379 -0.01076 0.01177 -0.01084 0.00045 77 2S -0.09148 -0.08929 0.14400 0.02393 0.18051 78 2PX 0.19088 0.02477 -0.01916 -0.17965 0.13816 79 2PY 0.13223 -0.08969 0.06710 0.01979 -0.07868 80 2PZ 0.18990 -0.18619 0.04181 0.23422 -0.44518 81 3S 0.13806 -0.07273 -0.03098 0.74352 -0.13788 82 3PX -0.21901 0.06045 0.03868 0.09608 -0.13431 83 3PY -0.19652 0.19914 -0.18163 0.74018 0.08598 84 3PZ -0.21776 0.21782 -0.06173 -0.25985 0.45819 85 4XX 0.00974 -0.01366 0.01074 0.01226 0.00182 86 4YY -0.00135 -0.01872 0.02209 0.00808 0.01350 87 4ZZ -0.00791 0.00213 0.00868 -0.00861 0.02575 88 4XY -0.01937 0.00462 -0.00507 0.01353 0.01573 89 4XZ 0.01826 -0.02751 0.03365 -0.00311 0.02679 90 4YZ -0.01010 -0.01091 -0.00131 -0.00441 -0.03239 91 7 H 1S 0.05490 -0.08219 -0.12658 -0.09053 -0.17656 92 2S -0.16098 -0.03891 -0.03382 0.05015 0.10940 93 8 H 1S 0.05496 -0.08217 -0.12654 0.09044 -0.17666 94 2S -0.16102 -0.03895 -0.03373 -0.05019 0.10925 95 9 H 1S 0.16020 -0.11738 0.12794 0.01622 0.05298 96 2S -0.06170 0.00380 -0.07023 -0.18841 -0.03586 97 10 H 1S 0.16015 -0.11739 0.12793 -0.01617 0.05300 98 2S -0.06152 0.00384 -0.07026 0.18840 -0.03581 99 11 O 1S 0.00182 0.00564 -0.01637 -0.01346 0.00335 100 2S -0.03130 0.01735 0.02929 0.02113 0.02645 101 2PX 0.00160 -0.01152 0.06048 0.04764 0.06691 102 2PY -0.02865 -0.00897 -0.02619 -0.02035 0.01173 103 2PZ -0.01379 -0.02839 -0.01801 -0.05792 0.02704 104 3S 0.02817 -0.19376 0.28693 0.34129 -0.12155 105 3PX -0.00901 -0.01361 -0.00886 0.01375 0.03779 106 3PY 0.01402 0.09222 -0.16826 -0.15742 0.05705 107 3PZ 0.00193 -0.03025 0.02864 0.00704 0.03289 108 4XX -0.00224 0.00567 -0.00173 -0.00667 -0.00319 109 4YY -0.01816 0.00845 -0.00245 0.00271 0.01838 110 4ZZ -0.00393 0.01123 -0.00569 0.00079 0.01651 111 4XY -0.00486 -0.00080 -0.01162 -0.00783 0.00267 112 4XZ -0.00635 0.00004 -0.00212 0.00585 0.00166 113 4YZ 0.00363 0.00622 -0.00187 0.01988 -0.00236 114 12 O 1S 0.00184 0.00565 -0.01638 0.01345 0.00335 115 2S -0.03130 0.01735 0.02928 -0.02113 0.02648 116 2PX 0.00158 -0.01153 0.06052 -0.04759 0.06687 117 2PY 0.02866 0.00897 0.02623 -0.02034 -0.01176 118 2PZ -0.01378 -0.02839 -0.01805 0.05793 0.02705 119 3S 0.02772 -0.19387 0.28702 -0.34113 -0.12166 120 3PX -0.00905 -0.01362 -0.00885 -0.01378 0.03777 121 3PY -0.01421 -0.09226 0.16829 -0.15734 -0.05706 122 3PZ 0.00188 -0.03027 0.02865 -0.00703 0.03287 123 4XX -0.00222 0.00568 -0.00173 0.00667 -0.00319 124 4YY -0.01816 0.00845 -0.00247 -0.00271 0.01839 125 4ZZ -0.00392 0.01124 -0.00569 -0.00079 0.01652 126 4XY 0.00486 0.00080 0.01162 -0.00783 -0.00267 127 4XZ -0.00635 0.00004 -0.00213 -0.00584 0.00166 128 4YZ -0.00362 -0.00622 0.00186 0.01988 0.00237 129 13 C 1S 0.01050 -0.00779 -0.02261 0.00000 0.00229 130 2S -0.16702 0.04537 0.16711 -0.00005 -0.01166 131 2PX -0.13139 -0.15326 -0.12073 0.00004 0.02385 132 2PY 0.00035 0.00010 -0.00002 -0.29797 0.00001 133 2PZ 0.16878 -0.11598 -0.57272 0.00002 0.23439 134 3S 0.36955 -0.18384 0.06595 0.00023 -0.23308 135 3PX 0.44275 0.74035 -0.14753 -0.00019 0.30269 136 3PY -0.00043 -0.00014 0.00003 0.28591 0.00000 137 3PZ 0.05460 0.42646 0.82382 -0.00015 -0.02103 138 4XX -0.03242 -0.06741 -0.01378 0.00001 -0.00035 139 4YY 0.03722 0.02016 0.03757 0.00000 0.00157 140 4ZZ -0.01798 0.03562 -0.02435 -0.00001 -0.01116 141 4XY 0.00001 0.00001 0.00001 -0.00157 -0.00001 142 4XZ -0.01577 -0.04762 0.02081 0.00001 0.00300 143 4YZ 0.00000 0.00000 0.00001 0.00063 -0.00001 144 14 H 1S -0.13342 -0.31964 -0.13603 0.00004 0.02589 145 2S -0.27507 -0.29700 0.07743 0.00005 -0.32326 146 15 H 1S -0.10088 0.12783 -0.14438 -0.00001 -0.01463 147 2S -0.05050 -0.03043 -0.08026 0.00002 0.13894 148 16 C 1S -0.02913 -0.01518 0.03251 -0.04738 -0.02599 149 2S -0.03421 0.01767 -0.12911 0.16026 -0.09108 150 2PX 0.06942 -0.11411 -0.21536 -0.30674 0.00149 151 2PY -0.16976 -0.01788 0.04470 -0.04802 0.00470 152 2PZ -0.03326 0.01637 0.19123 -0.14993 0.07845 153 3S 0.20794 0.39374 0.25266 0.78152 0.48618 154 3PX -0.30320 -0.23303 0.60220 -0.11294 -0.06143 155 3PY 0.09783 -0.30711 0.17145 -0.49427 -0.35589 156 3PZ 0.04196 0.03455 -0.37144 -0.28346 -0.22727 157 4XX 0.00765 0.01574 0.00432 0.01392 -0.01807 158 4YY -0.06465 -0.00272 -0.00263 -0.00576 -0.01757 159 4ZZ 0.02503 -0.00981 0.00969 -0.01247 0.00132 160 4XY -0.02863 -0.04567 0.00457 -0.00489 -0.01164 161 4XZ -0.02341 -0.00040 0.04513 -0.01815 -0.02239 162 4YZ -0.01521 -0.01897 -0.05149 0.00076 0.01358 163 17 H 1S -0.32269 -0.14168 -0.06473 -0.08804 -0.03448 164 2S 0.16190 0.20888 -0.12790 0.26066 0.15821 165 18 C 1S 0.00925 0.01320 -0.02652 0.08124 0.01227 166 2S -0.14156 0.14221 -0.00123 -0.10010 -0.04303 167 2PX 0.03437 -0.35599 0.17162 -0.07556 0.10597 168 2PY -0.20638 -0.22902 0.12298 0.18678 -0.13933 169 2PZ -0.19958 0.30810 0.09055 -0.06063 -0.27158 170 3S 0.08564 -0.28948 0.16801 -1.26295 -0.12601 171 3PX -0.11744 0.18710 -0.09902 -0.80305 -0.30505 172 3PY 0.24788 0.31388 -0.16874 0.36675 0.25285 173 3PZ 0.05732 -0.39185 0.12667 -0.61186 0.15673 174 4XX -0.00836 -0.00619 -0.02342 0.00141 0.00332 175 4YY 0.00533 0.05102 -0.00462 0.04181 0.01133 176 4ZZ -0.02242 -0.00498 -0.00123 -0.00580 -0.01730 177 4XY 0.02588 0.03964 0.03266 0.00092 -0.02381 178 4XZ -0.01667 0.00787 -0.02785 0.05674 -0.00448 179 4YZ 0.04520 0.01412 0.01938 0.00052 0.01430 180 19 H 1S -0.18831 -0.06760 -0.22954 0.23862 0.03397 181 2S 0.03551 0.00504 0.23505 -0.59795 -0.15157 182 20 C 1S -0.02917 -0.01519 0.03251 0.04738 -0.02599 183 2S -0.03427 0.01766 -0.12908 -0.16025 -0.09103 184 2PX 0.06974 -0.11403 -0.21548 0.30666 0.00156 185 2PY 0.16982 0.01790 -0.04462 -0.04798 -0.00474 186 2PZ -0.03343 0.01631 0.19136 0.14999 0.07829 187 3S 0.20779 0.39376 0.25252 -0.78188 0.48621 188 3PX -0.30395 -0.23321 0.60233 0.11312 -0.06152 189 3PY -0.09794 0.30715 -0.17171 -0.49465 0.35609 190 3PZ 0.04224 0.03460 -0.37158 0.28343 -0.22711 191 4XX 0.00765 0.01575 0.00432 -0.01391 -0.01807 192 4YY -0.06470 -0.00274 -0.00262 0.00575 -0.01756 193 4ZZ 0.02504 -0.00982 0.00967 0.01246 0.00132 194 4XY 0.02863 0.04566 -0.00457 -0.00491 0.01164 195 4XZ -0.02348 -0.00041 0.04512 0.01814 -0.02238 196 4YZ 0.01518 0.01896 0.05150 0.00076 -0.01359 197 21 H 1S -0.32295 -0.14172 -0.06478 0.08802 -0.03443 198 2S 0.16188 0.20886 -0.12789 -0.26081 0.15829 199 22 C 1S 0.00924 0.01321 -0.02652 -0.08124 0.01228 200 2S -0.14174 0.14218 -0.00125 0.10007 -0.04300 201 2PX 0.03435 -0.35596 0.17148 0.07548 0.10609 202 2PY 0.20658 0.22910 -0.12297 0.18672 0.13921 203 2PZ -0.19983 0.30804 0.09062 0.06071 -0.27164 204 3S 0.08568 -0.28960 0.16826 1.26316 -0.12627 205 3PX -0.11747 0.18699 -0.09881 0.80331 -0.30526 206 3PY -0.24801 -0.31398 0.16885 0.36682 -0.25287 207 3PZ 0.05737 -0.39189 0.12665 0.61184 0.15674 208 4XX -0.00836 -0.00619 -0.02344 -0.00143 0.00333 209 4YY 0.00528 0.05101 -0.00462 -0.04182 0.01135 210 4ZZ -0.02243 -0.00498 -0.00122 0.00582 -0.01731 211 4XY -0.02588 -0.03963 -0.03265 0.00090 0.02381 212 4XZ -0.01670 0.00787 -0.02784 -0.05673 -0.00448 213 4YZ -0.04519 -0.01412 -0.01938 0.00054 -0.01430 214 23 H 1S -0.18841 -0.06761 -0.22954 -0.23861 0.03404 215 2S 0.03544 0.00500 0.23507 0.59800 -0.15164 86 87 88 89 90 V V V V V Eigenvalues -- 0.59287 0.61080 0.62471 0.63899 0.65216 1 1 C 1S -0.00096 -0.00410 0.00631 -0.00444 -0.02103 2 2S -0.03273 0.11983 0.02358 0.03199 0.26665 3 2PX 0.19816 -0.11268 0.19647 0.09857 0.05348 4 2PY 0.06539 -0.01921 0.00783 -0.04721 -0.54580 5 2PZ 0.08926 0.16672 -0.34212 -0.07769 -0.04938 6 3S -0.25787 -0.33789 0.21971 0.15476 0.64214 7 3PX -0.31781 0.16363 -0.46443 -0.42626 0.29147 8 3PY 0.15914 -0.09175 0.16229 0.04630 0.21621 9 3PZ -0.10087 -0.17202 0.57536 -0.11737 0.17292 10 4XX -0.00997 0.01455 0.02817 0.01855 0.06099 11 4YY -0.00476 -0.01551 -0.01664 -0.01591 -0.07470 12 4ZZ -0.00647 0.00533 0.00789 0.00012 0.03909 13 4XY 0.00850 0.00269 -0.00933 0.00483 0.01429 14 4XZ -0.01209 0.00502 0.02083 0.00250 0.04474 15 4YZ -0.00339 0.01703 0.00511 0.00309 -0.00960 16 2 C 1S -0.00130 0.00822 0.00032 0.00345 -0.01966 17 2S -0.11204 -0.13459 0.02834 -0.02152 0.08066 18 2PX -0.03086 -0.13398 0.06091 -0.11222 0.10443 19 2PY 0.09042 -0.17160 -0.11149 -0.04536 -0.12124 20 2PZ -0.05491 0.13198 0.16646 0.15082 0.12004 21 3S 0.17419 0.53931 -0.34162 0.02642 0.41982 22 3PX 0.02515 0.24079 -0.03681 0.08761 -0.10379 23 3PY -0.24274 0.34927 0.28518 0.55176 0.50486 24 3PZ -0.09820 0.24817 -0.38251 -0.36003 -0.01454 25 4XX 0.01499 -0.04095 -0.00204 -0.02891 -0.01468 26 4YY 0.00358 0.02841 -0.01250 0.01451 0.03114 27 4ZZ -0.02606 0.00343 0.01886 0.00557 -0.00865 28 4XY 0.02001 -0.00619 -0.00677 -0.00110 -0.02105 29 4XZ -0.03268 0.00982 -0.01784 -0.00539 -0.02671 30 4YZ -0.02346 0.00160 -0.02112 0.00147 -0.00883 31 3 C 1S -0.00129 -0.00822 0.00032 -0.00346 0.01966 32 2S -0.11221 0.13455 0.02835 0.02151 -0.08069 33 2PX -0.03103 0.13395 0.06095 0.11219 -0.10442 34 2PY -0.09013 -0.17177 0.11146 -0.04541 -0.12131 35 2PZ -0.05477 -0.13215 0.16646 -0.15090 -0.12007 36 3S 0.17493 -0.53916 -0.34184 -0.02631 -0.42000 37 3PX 0.02544 -0.24079 -0.03693 -0.08755 0.10369 38 3PY 0.24226 0.34972 -0.28489 0.55190 0.50502 39 3PZ -0.09772 -0.24821 -0.38257 0.36015 0.01445 40 4XX 0.01492 0.04098 -0.00204 0.02891 0.01466 41 4YY 0.00364 -0.02838 -0.01251 -0.01450 -0.03112 42 4ZZ -0.02607 -0.00347 0.01886 -0.00559 0.00865 43 4XY -0.02000 -0.00623 0.00677 -0.00111 -0.02106 44 4XZ -0.03268 -0.00985 -0.01784 0.00539 0.02667 45 4YZ 0.02346 0.00164 0.02112 0.00148 -0.00884 46 4 C 1S -0.00098 0.00409 0.00631 0.00443 0.02100 47 2S -0.03249 -0.11986 0.02356 -0.03201 -0.26650 48 2PX 0.19803 0.11300 0.19646 -0.09856 -0.05335 49 2PY -0.06529 -0.01930 -0.00784 -0.04720 -0.54545 50 2PZ 0.08955 -0.16663 -0.34205 0.07785 0.04943 51 3S -0.25823 0.33747 0.21972 -0.15488 -0.64195 52 3PX -0.31753 -0.16416 -0.46438 0.42627 -0.29180 53 3PY -0.15897 -0.09208 -0.16236 0.04627 0.21566 54 3PZ -0.10118 0.17196 0.57531 0.11712 -0.17300 55 4XX -0.00994 -0.01456 0.02817 -0.01855 -0.06096 56 4YY -0.00480 0.01548 -0.01664 0.01591 0.07463 57 4ZZ -0.00645 -0.00533 0.00789 -0.00012 -0.03906 58 4XY -0.00851 0.00267 0.00933 0.00482 0.01429 59 4XZ -0.01207 -0.00503 0.02083 -0.00251 -0.04474 60 4YZ 0.00337 0.01703 -0.00511 0.00309 -0.00960 61 5 C 1S 0.01282 -0.00840 -0.00429 -0.00343 0.01589 62 2S 0.11980 -0.00674 0.09539 -0.02632 -0.11306 63 2PX 0.04196 0.17656 -0.29652 -0.12667 -0.02613 64 2PY -0.02463 -0.06251 0.00421 -0.04645 -0.07017 65 2PZ 0.03887 -0.21078 0.21501 0.23752 0.30398 66 3S -0.05983 -0.04937 -0.11957 0.02205 -0.41252 67 3PX -0.07890 -0.18163 0.43973 0.26376 -0.08926 68 3PY 0.05413 0.07183 0.03313 -0.14605 1.07471 69 3PZ -0.09576 0.28823 -0.28109 -0.27339 -0.63786 70 4XX 0.02253 -0.00936 0.00639 0.00679 0.02394 71 4YY 0.01496 -0.01742 0.01414 -0.01160 -0.03362 72 4ZZ 0.00485 0.01011 -0.01324 -0.00788 -0.00595 73 4XY 0.00322 0.00619 0.00899 -0.00050 0.01496 74 4XZ 0.04138 -0.00632 -0.01587 -0.00757 0.02320 75 4YZ 0.00238 -0.00383 -0.02251 0.00721 0.01780 76 6 C 1S 0.01280 0.00842 -0.00429 0.00344 -0.01587 77 2S 0.11977 0.00689 0.09541 0.02634 0.11323 78 2PX 0.04220 -0.17665 -0.29648 0.12673 0.02599 79 2PY 0.02472 -0.06245 -0.00422 -0.04644 -0.07013 80 2PZ 0.03862 0.21103 0.21494 -0.23755 -0.30390 81 3S -0.06008 0.04931 -0.11958 -0.02203 0.41226 82 3PX -0.07917 0.18170 0.43967 -0.26389 0.08954 83 3PY -0.05449 0.07169 -0.03319 -0.14605 1.07461 84 3PZ -0.09550 -0.28857 -0.28102 0.27342 0.63785 85 4XX 0.02252 0.00940 0.00638 -0.00678 -0.02392 86 4YY 0.01493 0.01744 0.01414 0.01160 0.03365 87 4ZZ 0.00486 -0.01011 -0.01323 0.00788 0.00595 88 4XY -0.00323 0.00617 -0.00899 -0.00050 0.01495 89 4XZ 0.04137 0.00637 -0.01587 0.00759 -0.02317 90 4YZ -0.00238 -0.00382 0.02251 0.00720 0.01780 91 7 H 1S -0.16734 0.12333 -0.06537 0.03714 -0.03801 92 2S -0.14863 0.24651 0.08788 0.13025 0.20611 93 8 H 1S -0.16720 -0.12353 -0.06541 -0.03716 0.03798 94 2S -0.14828 -0.24676 0.08780 -0.13035 -0.20618 95 9 H 1S 0.16962 -0.03570 -0.06601 -0.02846 0.04576 96 2S -0.00758 -0.01091 -0.01537 0.00132 -0.24849 97 10 H 1S 0.16957 0.03595 -0.06601 0.02855 -0.04555 98 2S -0.00764 0.01088 -0.01539 -0.00133 0.24839 99 11 O 1S -0.00889 0.00056 -0.00434 -0.00130 -0.02784 100 2S -0.01852 -0.02282 0.02977 -0.01091 0.03429 101 2PX 0.10510 0.06616 0.00995 -0.03822 -0.02033 102 2PY -0.01135 -0.03531 0.01861 -0.02880 -0.19923 103 2PZ 0.02126 -0.06632 -0.07806 0.00967 0.02258 104 3S 0.24862 0.01420 0.08427 0.01267 0.21290 105 3PX -0.01297 -0.01662 0.04290 -0.04120 0.01402 106 3PY -0.11578 0.03371 -0.05893 -0.00239 -0.24820 107 3PZ 0.02510 0.01422 -0.04341 -0.02829 0.02851 108 4XX -0.00754 -0.00413 0.00381 0.01079 0.02857 109 4YY -0.01139 -0.02024 0.02396 -0.02145 -0.10422 110 4ZZ -0.01399 -0.00102 -0.00455 -0.00812 0.00991 111 4XY -0.00533 -0.00550 -0.01548 0.00203 -0.01544 112 4XZ -0.00013 0.00135 0.00104 -0.00233 0.00146 113 4YZ -0.00275 0.00754 0.01873 -0.00357 0.00853 114 12 O 1S -0.00890 -0.00058 -0.00434 0.00130 0.02786 115 2S -0.01854 0.02280 0.02978 0.01089 -0.03435 116 2PX 0.10519 -0.06602 0.00996 0.03824 0.02037 117 2PY 0.01144 -0.03532 -0.01861 -0.02880 -0.19941 118 2PZ 0.02116 0.06635 -0.07808 -0.00964 -0.02253 119 3S 0.24872 -0.01377 0.08420 -0.01263 -0.21271 120 3PX -0.01298 0.01661 0.04290 0.04119 -0.01400 121 3PY 0.11579 0.03391 0.05891 -0.00238 -0.24825 122 3PZ 0.02511 -0.01419 -0.04341 0.02831 -0.02853 123 4XX -0.00754 0.00413 0.00381 -0.01079 -0.02860 124 4YY -0.01144 0.02024 0.02396 0.02144 0.10429 125 4ZZ -0.01399 0.00099 -0.00455 0.00812 -0.00993 126 4XY 0.00534 -0.00549 0.01548 0.00204 -0.01543 127 4XZ -0.00012 -0.00135 0.00103 0.00232 -0.00145 128 4YZ 0.00273 0.00755 -0.01873 -0.00357 0.00854 129 13 C 1S 0.02487 0.00001 -0.00156 0.00000 0.00000 130 2S -0.37097 -0.00022 -0.07363 -0.00002 -0.00005 131 2PX 0.28328 0.00012 -0.01407 0.00000 -0.00012 132 2PY 0.00004 0.02329 -0.00003 -0.25268 -0.06877 133 2PZ 0.28905 0.00006 0.04209 -0.00003 -0.00002 134 3S 1.31571 0.00094 -0.09664 0.00017 -0.00001 135 3PX -0.98163 -0.00070 -0.20139 -0.00007 0.00016 136 3PY -0.00021 0.28643 0.00002 0.41718 0.24191 137 3PZ -1.11258 -0.00063 -0.09870 -0.00005 -0.00002 138 4XX 0.02823 0.00002 0.03858 0.00000 0.00000 139 4YY -0.00223 0.00001 -0.03164 0.00001 -0.00001 140 4ZZ -0.03735 -0.00003 -0.02821 0.00000 -0.00001 141 4XY 0.00002 -0.02997 0.00000 -0.01806 -0.01200 142 4XZ 0.04645 0.00002 0.02731 0.00000 -0.00001 143 4YZ 0.00003 -0.04700 0.00000 -0.00973 -0.00559 144 14 H 1S 0.28751 0.00016 0.10333 0.00001 0.00003 145 2S 0.28769 0.00030 0.07116 0.00005 -0.00002 146 15 H 1S -0.01368 -0.00002 -0.08859 0.00000 0.00001 147 2S 0.20498 0.00007 0.04554 -0.00001 0.00002 148 16 C 1S -0.01342 0.00364 -0.02187 -0.00448 -0.00361 149 2S 0.11267 -0.04220 0.00659 0.14878 -0.00262 150 2PX -0.12251 -0.06605 -0.20845 -0.03856 -0.07403 151 2PY -0.23554 -0.06587 0.00583 -0.09635 -0.00686 152 2PZ 0.14855 0.41260 -0.15933 -0.01334 0.10240 153 3S -0.89217 -0.49012 -0.03050 -0.64966 -0.14684 154 3PX 0.23763 0.12179 0.37079 -0.11913 0.16034 155 3PY 0.96858 0.57352 0.05854 0.33670 0.22301 156 3PZ -0.16585 -0.50488 0.12420 0.24257 -0.23321 157 4XX 0.02975 0.00067 -0.01303 0.02559 -0.00140 158 4YY -0.04429 -0.00263 -0.00580 -0.00739 -0.01318 159 4ZZ -0.00753 -0.01145 -0.00758 -0.00725 0.00422 160 4XY 0.04009 0.01135 0.00136 0.01144 0.00735 161 4XZ -0.05174 -0.02681 -0.04074 -0.02410 -0.00587 162 4YZ 0.00527 -0.03151 -0.01360 -0.01082 -0.00396 163 17 H 1S -0.07033 -0.08759 -0.07919 -0.06271 -0.08927 164 2S -0.28126 -0.22898 -0.09067 -0.01601 -0.09101 165 18 C 1S 0.00804 -0.04587 0.02670 0.02252 -0.00564 166 2S -0.04501 -0.01161 -0.00733 -0.06210 -0.01163 167 2PX -0.30936 -0.22148 -0.07143 -0.43480 0.12746 168 2PY 0.07859 -0.28811 -0.18231 0.18082 -0.03848 169 2PZ 0.18104 0.03086 -0.25002 0.42442 -0.20691 170 3S 0.18991 0.65718 0.14852 0.40536 0.24841 171 3PX 0.49257 0.57196 0.10005 0.92307 -0.14118 172 3PY -0.28151 -0.19861 0.21580 -0.33077 -0.17172 173 3PZ -0.06877 0.26230 0.30146 -0.59701 0.44775 174 4XX -0.01287 -0.01563 0.01509 -0.01321 -0.00163 175 4YY -0.02593 -0.05298 0.01707 0.03665 -0.00494 176 4ZZ 0.05586 0.03265 0.00067 0.00834 0.00179 177 4XY 0.01248 -0.00065 0.00623 -0.00866 0.00268 178 4XZ 0.03948 -0.02303 0.04244 0.02967 0.00267 179 4YZ -0.03059 0.00056 0.01015 -0.00083 -0.00152 180 19 H 1S 0.10849 -0.19350 0.15202 0.12315 -0.01455 181 2S 0.06255 0.31864 -0.01949 0.04488 0.11938 182 20 C 1S -0.01343 -0.00363 -0.02187 0.00450 0.00362 183 2S 0.11269 0.04233 0.00656 -0.14879 0.00253 184 2PX -0.12273 0.06589 -0.20843 0.03859 0.07408 185 2PY 0.23573 -0.06563 -0.00583 -0.09633 -0.00692 186 2PZ 0.14898 -0.41239 -0.15931 0.01342 -0.10246 187 3S -0.89249 0.48885 -0.03034 0.64946 0.14698 188 3PX 0.23767 -0.12130 0.37074 0.11915 -0.16049 189 3PY -0.96933 0.57208 -0.05854 0.33646 0.22312 190 3PZ -0.16648 0.50463 0.12405 -0.24265 0.23334 191 4XX 0.02974 -0.00061 -0.01303 -0.02558 0.00141 192 4YY -0.04429 0.00256 -0.00580 0.00737 0.01317 193 4ZZ -0.00755 0.01146 -0.00758 0.00725 -0.00423 194 4XY -0.04011 0.01130 -0.00136 0.01143 0.00735 195 4XZ -0.05178 0.02677 -0.04074 0.02411 0.00587 196 4YZ -0.00522 -0.03150 0.01360 -0.01082 -0.00396 197 21 H 1S -0.07048 0.08745 -0.07920 0.06269 0.08927 198 2S -0.28150 0.22848 -0.09066 0.01596 0.09099 199 22 C 1S 0.00803 0.04586 0.02669 -0.02253 0.00563 200 2S -0.04511 0.01155 -0.00731 0.06208 0.01162 201 2PX -0.30969 0.22112 -0.07127 0.43477 -0.12750 202 2PY -0.07831 -0.28831 0.18238 0.18065 -0.03847 203 2PZ 0.18112 -0.03050 -0.25020 -0.42429 0.20702 204 3S 0.19044 -0.65680 0.14842 -0.40531 -0.24844 205 3PX 0.49303 -0.57131 0.09973 -0.92300 0.14120 206 3PY 0.28169 -0.19810 -0.21580 -0.33050 -0.17177 207 3PZ -0.06882 -0.26240 0.30168 0.59693 -0.44789 208 4XX -0.01289 0.01560 0.01509 0.01319 0.00162 209 4YY -0.02596 0.05294 0.01706 -0.03667 0.00494 210 4ZZ 0.05590 -0.03258 0.00067 -0.00832 -0.00179 211 4XY -0.01248 -0.00069 -0.00623 -0.00868 0.00268 212 4XZ 0.03949 0.02305 0.04244 -0.02969 -0.00268 213 4YZ 0.03059 0.00058 -0.01015 -0.00082 -0.00152 214 23 H 1S 0.10840 0.19347 0.15198 -0.12324 0.01450 215 2S 0.06265 -0.31839 -0.01947 -0.04480 -0.11938 91 92 93 94 95 V V V V V Eigenvalues -- 0.65500 0.67641 0.67943 0.68510 0.72188 1 1 C 1S 0.04379 0.00506 0.02375 -0.01189 0.02794 2 2S -0.20122 -0.01699 -0.14643 0.03958 0.05334 3 2PX -0.12845 0.02237 -0.04771 0.17450 0.18684 4 2PY 0.54442 0.00815 0.26541 -0.27099 0.25960 5 2PZ -0.10502 -0.24093 0.17062 -0.22711 0.08603 6 3S -0.42337 0.17096 -0.14490 0.57241 -0.06844 7 3PX 0.23864 0.64482 0.25665 -0.74069 -0.62891 8 3PY -0.82311 -0.45591 -0.40536 0.54322 -1.11986 9 3PZ 0.16471 0.70159 -0.20132 0.34890 -0.33023 10 4XX -0.03155 0.00769 -0.01649 0.03153 -0.01970 11 4YY 0.08229 0.02131 0.03771 -0.04570 0.06941 12 4ZZ -0.03688 -0.01605 -0.02147 0.01381 0.00971 13 4XY -0.02117 -0.03081 0.00730 -0.00316 -0.00360 14 4XZ -0.00954 -0.00845 -0.00083 0.01195 0.03459 15 4YZ 0.00369 -0.01241 0.00722 0.00668 0.02697 16 2 C 1S -0.00048 0.01625 -0.01664 -0.00309 -0.01159 17 2S 0.01494 0.00804 -0.08095 0.10700 0.00535 18 2PX -0.02911 0.27501 -0.05342 0.15742 0.03926 19 2PY -0.07562 -0.32311 0.02068 0.15402 -0.11753 20 2PZ 0.00352 0.00705 0.00682 -0.04185 -0.23194 21 3S 0.24387 0.71043 0.48707 -0.69484 -0.32433 22 3PX 0.24415 -0.14859 0.06508 -0.36846 0.16913 23 3PY 0.17211 0.26222 -0.13994 0.15961 0.46696 24 3PZ 0.08093 0.40249 0.15897 -0.42150 0.38745 25 4XX 0.03494 -0.00576 -0.00379 -0.00511 -0.01613 26 4YY -0.02366 0.04963 -0.01073 -0.01301 -0.01546 27 4ZZ 0.00173 -0.00706 -0.01152 0.01428 0.01651 28 4XY -0.01048 -0.00251 -0.00820 -0.00171 -0.04568 29 4XZ 0.03741 0.04413 -0.00929 -0.01989 -0.04291 30 4YZ -0.02320 0.00813 -0.01522 -0.00706 -0.00240 31 3 C 1S -0.00046 -0.01626 -0.01662 0.00309 -0.01159 32 2S 0.01489 -0.00811 -0.08099 -0.10699 0.00534 33 2PX -0.02913 -0.27510 -0.05321 -0.15740 0.03927 34 2PY 0.07559 -0.32313 -0.02032 0.15404 0.11754 35 2PZ 0.00338 -0.00707 0.00685 0.04192 -0.23184 36 3S 0.24367 -0.70980 0.48789 0.69476 -0.32408 37 3PX 0.24428 0.14873 0.06501 0.36840 0.16905 38 3PY -0.17165 0.26243 0.13963 0.15957 -0.46694 39 3PZ 0.08112 -0.40225 0.15930 0.42141 0.38735 40 4XX 0.03496 0.00575 -0.00379 0.00511 -0.01613 41 4YY -0.02368 -0.04964 -0.01068 0.01302 -0.01547 42 4ZZ 0.00173 0.00705 -0.01152 -0.01427 0.01651 43 4XY 0.01046 -0.00250 0.00820 -0.00172 0.04569 44 4XZ 0.03744 -0.04413 -0.00924 0.01990 -0.04290 45 4YZ 0.02319 0.00815 0.01522 -0.00707 0.00241 46 4 C 1S 0.04381 -0.00503 0.02376 0.01188 0.02794 47 2S -0.20143 0.01685 -0.14649 -0.03953 0.05342 48 2PX -0.12853 -0.02244 -0.04772 -0.17455 0.18681 49 2PY -0.54483 0.00774 -0.26552 -0.27084 -0.25960 50 2PZ -0.10502 0.24109 0.17039 0.22711 0.08601 51 3S -0.42385 -0.17137 -0.14480 -0.57223 -0.06849 52 3PX 0.23872 -0.64454 0.25731 0.74079 -0.62865 53 3PY 0.82341 -0.45529 0.40587 0.54296 1.12001 54 3PZ 0.16474 -0.70177 -0.20065 -0.34888 -0.33014 55 4XX -0.03159 -0.00771 -0.01649 -0.03152 -0.01970 56 4YY 0.08235 -0.02125 0.03774 0.04568 0.06942 57 4ZZ -0.03691 0.01603 -0.02149 -0.01380 0.00971 58 4XY 0.02119 -0.03081 -0.00726 -0.00316 0.00361 59 4XZ -0.00957 0.00844 -0.00085 -0.01195 0.03459 60 4YZ -0.00369 -0.01242 -0.00721 0.00668 -0.02698 61 5 C 1S -0.01812 0.04078 0.00021 -0.00141 -0.00072 62 2S -0.21143 0.06600 0.10286 -0.06196 0.20946 63 2PX 0.13412 -0.09366 0.03692 0.39982 -0.16046 64 2PY 0.02552 0.37051 0.04441 -0.15082 0.11023 65 2PZ -0.01698 -0.18772 -0.07225 -0.33031 0.10629 66 3S 0.44021 -0.60855 -0.13270 0.20125 0.20318 67 3PX -0.25321 -0.11207 -0.13988 -0.78379 -0.10725 68 3PY -0.04450 0.56631 -0.16385 0.07113 -0.20129 69 3PZ -0.08173 0.16139 0.07695 0.78823 -0.38769 70 4XX -0.01570 0.00994 0.00946 0.00225 0.06535 71 4YY -0.03647 0.07610 -0.00170 -0.03621 0.00259 72 4ZZ 0.00371 -0.01769 0.01571 0.01702 -0.02147 73 4XY -0.03210 -0.00142 -0.00558 0.00840 -0.01198 74 4XZ -0.02620 0.03989 0.02544 0.01335 0.04001 75 4YZ -0.01340 0.00184 0.00067 0.00176 -0.02813 76 6 C 1S -0.01812 -0.04078 0.00025 0.00141 -0.00072 77 2S -0.21133 -0.06595 0.10294 0.06196 0.20945 78 2PX 0.13407 0.09373 0.03677 -0.39981 -0.16053 79 2PY -0.02567 0.37046 -0.04481 -0.15079 -0.11025 80 2PZ -0.01719 0.18771 -0.07241 0.33027 0.10633 81 3S 0.44036 0.60854 -0.13321 -0.20134 0.20304 82 3PX -0.25311 0.11193 -0.13990 0.78381 -0.10711 83 3PY 0.04514 0.56645 0.16349 0.07109 0.20110 84 3PZ -0.08136 -0.16136 0.07706 -0.78814 -0.38776 85 4XX -0.01572 -0.00993 0.00947 -0.00225 0.06536 86 4YY -0.03643 -0.07611 -0.00162 0.03622 0.00259 87 4ZZ 0.00371 0.01770 0.01569 -0.01702 -0.02147 88 4XY 0.03211 -0.00141 0.00558 0.00840 0.01198 89 4XZ -0.02621 -0.03986 0.02548 -0.01335 0.04001 90 4YZ 0.01341 0.00184 -0.00067 0.00176 0.02813 91 7 H 1S -0.03169 0.21083 -0.09576 0.00684 -0.14474 92 2S 0.08987 0.06256 0.02938 -0.00028 0.45873 93 8 H 1S -0.03165 -0.21093 -0.09557 -0.00677 -0.14474 94 2S 0.08972 -0.06250 0.02941 0.00019 0.45871 95 9 H 1S -0.25313 0.23694 0.02263 -0.03692 0.06535 96 2S 0.15016 -0.15547 0.07072 -0.06263 0.18992 97 10 H 1S -0.25312 -0.23696 0.02287 0.03694 0.06537 98 2S 0.15032 0.15556 0.07063 0.06259 0.18984 99 11 O 1S -0.02336 -0.00913 -0.01157 -0.00684 0.00472 100 2S 0.07817 0.02313 0.05631 0.03542 0.00084 101 2PX -0.05961 0.14072 0.00372 -0.07373 0.02610 102 2PY -0.24106 0.04033 -0.11353 -0.10525 -0.16739 103 2PZ -0.05836 0.13824 0.06759 0.03215 0.13150 104 3S -0.20220 0.30009 -0.15481 -0.18786 -0.54975 105 3PX -0.03708 0.06657 -0.03180 -0.07905 0.14170 106 3PY -0.11840 -0.16380 -0.06252 -0.02264 0.21228 107 3PZ 0.01346 0.07694 0.00295 0.02367 -0.06244 108 4XX 0.03142 -0.00400 0.02131 0.00426 0.00811 109 4YY -0.09848 0.01630 -0.04869 -0.05105 -0.06895 110 4ZZ 0.02933 0.00579 0.02592 0.03900 0.01569 111 4XY -0.01375 0.02033 0.00125 0.00421 -0.01737 112 4XZ 0.00271 0.00532 -0.00057 0.00690 0.00351 113 4YZ 0.01398 -0.00592 0.00052 -0.01021 0.00922 114 12 O 1S -0.02334 0.00912 -0.01157 0.00685 0.00472 115 2S 0.07815 -0.02305 0.05632 -0.03543 0.00088 116 2PX -0.05955 -0.14073 0.00388 0.07373 0.02610 117 2PY 0.24090 0.04050 0.11346 -0.10530 0.16737 118 2PZ -0.05835 -0.13816 0.06773 -0.03216 0.13153 119 3S -0.20225 -0.30024 -0.15452 0.18788 -0.54975 120 3PX -0.03706 -0.06663 -0.03172 0.07903 0.14170 121 3PY 0.11827 -0.16367 0.06265 -0.02270 -0.21222 122 3PZ 0.01346 -0.07694 0.00302 -0.02367 -0.06244 123 4XX 0.03140 0.00403 0.02130 -0.00427 0.00813 124 4YY -0.09840 -0.01637 -0.04865 0.05107 -0.06894 125 4ZZ 0.02932 -0.00576 0.02591 -0.03901 0.01570 126 4XY 0.01372 0.02033 -0.00128 0.00421 0.01736 127 4XZ 0.00270 -0.00532 -0.00056 -0.00691 0.00351 128 4YZ -0.01397 -0.00592 -0.00052 -0.01020 -0.00922 129 13 C 1S 0.00917 -0.00002 -0.04495 0.00000 0.02602 130 2S 0.02257 0.00011 0.23366 0.00000 -0.16799 131 2PX 0.30760 -0.00001 0.01651 0.00000 -0.42614 132 2PY -0.00004 -0.24026 0.00016 0.01149 0.00009 133 2PZ 0.09502 -0.00010 -0.18831 0.00002 0.06967 134 3S 0.37605 -0.00037 -0.84415 0.00005 -0.46983 135 3PX -0.56107 -0.00008 -0.20659 0.00004 1.06140 136 3PY 0.00013 0.40505 -0.00024 0.00921 -0.00033 137 3PZ -0.16037 0.00009 0.24391 -0.00002 0.12542 138 4XX -0.01537 0.00002 0.05122 -0.00001 0.00163 139 4YY 0.03612 -0.00001 -0.03414 0.00001 -0.05676 140 4ZZ 0.01554 -0.00002 -0.04047 0.00000 0.03234 141 4XY 0.00000 -0.00735 0.00000 -0.00267 0.00000 142 4XZ 0.01521 -0.00001 -0.00873 0.00000 -0.06579 143 4YZ -0.00001 0.01390 -0.00001 -0.00040 0.00002 144 14 H 1S -0.03702 -0.00001 -0.01246 0.00000 0.07723 145 2S 0.18547 0.00006 0.07796 -0.00004 -0.26199 146 15 H 1S 0.02601 -0.00011 -0.24720 0.00000 0.27879 147 2S -0.01835 -0.00008 -0.15465 0.00003 -0.00451 148 16 C 1S -0.00931 -0.01427 0.00974 0.00994 -0.00312 149 2S 0.12897 -0.10513 -0.21154 0.02952 -0.09017 150 2PX -0.05861 -0.02467 -0.04096 0.23060 0.15467 151 2PY -0.09199 -0.00328 0.17936 0.00791 0.20182 152 2PZ 0.21133 0.05700 -0.58635 -0.04911 0.12568 153 3S -0.28131 0.15213 0.05167 -0.27863 0.70561 154 3PX 0.20219 0.00481 0.35980 -0.23410 -0.73619 155 3PY 0.26943 -0.09946 0.04503 -0.01752 -0.78654 156 3PZ -0.40215 -0.22141 1.08595 0.19350 -0.12084 157 4XX 0.00339 0.00509 -0.02019 -0.00909 0.03115 158 4YY -0.00338 -0.03117 -0.02383 0.01334 0.02090 159 4ZZ 0.00787 -0.00267 0.00614 0.00609 -0.02938 160 4XY 0.00217 0.00579 -0.01180 -0.00026 -0.02208 161 4XZ 0.00100 -0.01845 -0.02599 0.01113 0.00056 162 4YZ 0.00606 0.01135 -0.03141 0.01465 0.03541 163 17 H 1S -0.00807 -0.06893 -0.11236 0.10828 0.02529 164 2S -0.06025 0.10951 -0.19183 0.02593 0.27388 165 18 C 1S 0.00220 0.00056 0.00174 -0.01226 -0.00373 166 2S -0.02062 -0.00847 -0.07713 0.06537 0.04846 167 2PX 0.04080 -0.04343 -0.13936 -0.04961 0.06644 168 2PY 0.00044 0.03891 -0.00197 0.08719 -0.01934 169 2PZ -0.08018 0.01650 0.00963 0.16428 0.05128 170 3S 0.03825 -0.10150 0.52284 0.11142 -0.51864 171 3PX -0.05681 0.03572 0.51324 0.40288 -0.38143 172 3PY -0.04301 -0.10463 0.01898 -0.17035 0.13296 173 3PZ 0.14579 -0.02997 0.10106 -0.12166 -0.33544 174 4XX -0.00012 -0.01066 0.00206 -0.00082 -0.01409 175 4YY -0.00660 0.00642 -0.00831 0.01365 0.02036 176 4ZZ 0.00329 0.00388 0.00858 -0.00639 -0.01563 177 4XY -0.00586 -0.00113 0.04298 -0.00742 -0.04340 178 4XZ 0.00681 -0.00001 0.01177 -0.01139 -0.03199 179 4YZ -0.00126 -0.00055 0.00673 -0.00427 0.01456 180 19 H 1S 0.01683 0.01327 0.04530 0.00788 -0.04395 181 2S -0.00184 0.04224 0.19466 0.15638 -0.21062 182 20 C 1S -0.00931 0.01429 0.00972 -0.00995 -0.00312 183 2S 0.12894 0.10494 -0.21162 -0.02948 -0.09013 184 2PX -0.05858 0.02468 -0.04102 -0.23060 0.15456 185 2PY 0.09203 -0.00343 -0.17940 0.00799 -0.20170 186 2PZ 0.21120 -0.05755 -0.58629 0.04916 0.12580 187 3S -0.28101 -0.15211 0.05187 0.27865 0.70522 188 3PX 0.20209 -0.00457 0.35971 0.23403 -0.73599 189 3PY -0.26930 -0.09956 -0.04478 -0.01754 0.78613 190 3PZ -0.40195 0.22244 1.08570 -0.19362 -0.12122 191 4XX 0.00339 -0.00510 -0.02018 0.00909 0.03115 192 4YY -0.00337 0.03115 -0.02387 -0.01333 0.02091 193 4ZZ 0.00787 0.00267 0.00614 -0.00609 -0.02940 194 4XY -0.00217 0.00581 0.01179 -0.00027 0.02207 195 4XZ 0.00101 0.01843 -0.02601 -0.01113 0.00055 196 4YZ -0.00607 0.01138 0.03140 0.01465 -0.03542 197 21 H 1S -0.00801 0.06882 -0.11245 -0.10827 0.02531 198 2S -0.06019 -0.10972 -0.19162 -0.02585 0.27364 199 22 C 1S 0.00221 -0.00056 0.00175 0.01226 -0.00373 200 2S -0.02062 0.00843 -0.07717 -0.06534 0.04851 201 2PX 0.04078 0.04330 -0.13938 0.04964 0.06640 202 2PY -0.00051 0.03888 0.00192 0.08719 0.01944 203 2PZ -0.08009 -0.01645 0.00965 -0.16429 0.05121 204 3S 0.03799 0.10194 0.52262 -0.11155 -0.51867 205 3PX -0.05690 -0.03523 0.51313 -0.40299 -0.38138 206 3PY 0.04288 -0.10460 -0.01894 -0.17031 -0.13300 207 3PZ 0.14549 0.03002 0.10090 0.12165 -0.33520 208 4XX -0.00011 0.01066 0.00204 0.00083 -0.01408 209 4YY -0.00659 -0.00643 -0.00829 -0.01364 0.02034 210 4ZZ 0.00329 -0.00387 0.00858 0.00639 -0.01562 211 4XY 0.00586 -0.00117 -0.04298 -0.00742 0.04341 212 4XZ 0.00681 0.00002 0.01178 0.01139 -0.03198 213 4YZ 0.00126 -0.00055 -0.00673 -0.00426 -0.01456 214 23 H 1S 0.01687 -0.01325 0.04534 -0.00786 -0.04396 215 2S -0.00201 -0.04203 0.19462 -0.15642 -0.21057 96 97 98 99 100 V V V V V Eigenvalues -- 0.73958 0.73980 0.78868 0.79701 0.80345 1 1 C 1S 0.00355 -0.02548 0.02217 -0.01368 -0.02310 2 2S -0.21481 -0.16187 -0.09351 -0.02724 -0.19389 3 2PX 0.06109 -0.14687 0.02420 -0.03433 0.09549 4 2PY -0.14880 -0.17783 0.14779 0.12499 -0.00471 5 2PZ 0.03747 0.13026 -0.00188 0.22383 -0.01083 6 3S 0.89780 0.11887 0.56939 -0.43343 -0.60676 7 3PX 0.00753 0.00316 -0.07079 -0.37616 -0.26732 8 3PY -0.19482 1.40399 -1.23423 0.70978 0.99070 9 3PZ -0.23794 -0.12282 0.02248 -0.67374 0.17305 10 4XX -0.01683 0.00139 0.00533 0.03487 -0.01686 11 4YY 0.03793 -0.10638 0.02703 -0.10278 -0.11902 12 4ZZ -0.01739 0.00993 -0.00512 0.01166 0.02776 13 4XY -0.00913 0.00566 0.00925 0.00549 0.03032 14 4XZ -0.01122 -0.02707 0.01923 -0.00064 -0.03323 15 4YZ -0.01017 -0.01093 0.02536 -0.01908 0.00196 16 2 C 1S 0.00771 0.01452 0.00381 0.00376 -0.00935 17 2S -0.04748 -0.04334 -0.11313 0.08924 -0.15178 18 2PX 0.31557 -0.12479 -0.17056 0.12562 -0.21034 19 2PY -0.04156 -0.07090 -0.54583 0.03003 0.00901 20 2PZ -0.25097 0.15385 0.01237 -0.13128 -0.03258 21 3S -0.37431 -0.91038 1.94469 -0.67906 -0.40581 22 3PX -0.36152 0.00486 0.68883 -0.34786 0.52887 23 3PY 0.26237 -0.39198 2.22877 0.09646 -0.59597 24 3PZ 0.28281 -0.61954 0.22385 0.08236 -0.09378 25 4XX 0.02628 -0.02483 -0.03142 -0.01553 -0.01467 26 4YY -0.01177 0.00850 0.08144 0.02346 -0.00927 27 4ZZ -0.02488 0.00756 -0.01315 -0.00340 -0.00710 28 4XY 0.05039 0.00013 -0.00202 -0.01881 -0.00853 29 4XZ 0.00821 -0.01549 -0.00623 -0.02960 -0.05382 30 4YZ 0.02081 -0.00459 -0.00051 -0.03560 -0.00632 31 3 C 1S 0.00734 -0.01471 -0.00381 0.00376 0.00935 32 2S -0.04634 0.04453 0.11308 0.08917 0.15181 33 2PX 0.31851 0.11671 0.17056 0.12560 0.21040 34 2PY 0.03979 -0.07195 -0.54585 -0.03008 0.00900 35 2PZ -0.25491 -0.14737 -0.01241 -0.13121 0.03254 36 3S -0.35078 0.91967 -1.94459 -0.67923 0.40550 37 3PX -0.36097 0.00424 -0.68868 -0.34796 -0.52905 38 3PY -0.27244 -0.38511 2.22887 -0.09614 -0.59605 39 3PZ 0.29890 0.61206 -0.22379 0.08207 0.09378 40 4XX 0.02690 0.02416 0.03143 -0.01553 0.01467 41 4YY -0.01196 -0.00820 -0.08145 0.02344 0.00927 42 4ZZ -0.02507 -0.00693 0.01314 -0.00340 0.00710 43 4XY -0.05037 0.00139 -0.00205 0.01881 -0.00854 44 4XZ 0.00860 0.01528 0.00623 -0.02961 0.05381 45 4YZ -0.02092 -0.00406 -0.00051 0.03560 -0.00630 46 4 C 1S 0.00420 0.02537 -0.02217 -0.01368 0.02310 47 2S -0.21059 0.16726 0.09345 -0.02735 0.19386 48 2PX 0.06481 0.14522 -0.02418 -0.03434 -0.09548 49 2PY 0.14420 -0.18148 0.14781 -0.12499 -0.00476 50 2PZ 0.03415 -0.13120 0.00187 0.22384 0.01091 51 3S 0.89404 -0.14158 -0.56931 -0.43326 0.60678 52 3PX 0.00756 -0.00307 0.07075 -0.37623 0.26719 53 3PY 0.23068 1.39835 -1.23428 -0.71013 0.99057 54 3PZ -0.23473 0.12893 -0.02247 -0.67371 -0.17332 55 4XX -0.01686 -0.00095 -0.00534 0.03487 0.01687 56 4YY 0.04061 0.10536 -0.02703 -0.10281 0.11900 57 4ZZ -0.01763 -0.00949 0.00512 0.01166 -0.02776 58 4XY 0.00926 0.00543 0.00925 -0.00551 0.03033 59 4XZ -0.01053 0.02734 -0.01923 -0.00064 0.03323 60 4YZ 0.00988 -0.01118 0.02536 0.01908 0.00196 61 5 C 1S -0.00328 0.00813 -0.01633 0.00968 0.00236 62 2S -0.02446 0.16299 -0.04359 -0.21289 0.09986 63 2PX 0.11089 0.01681 0.10201 -0.19165 0.07224 64 2PY 0.11465 0.21869 -0.26961 -0.24701 0.31359 65 2PZ -0.03802 -0.03535 0.01106 -0.07113 0.00816 66 3S -0.19796 1.03688 -1.06268 1.02236 1.03894 67 3PX -0.21220 -0.40929 -0.00228 0.33157 -0.57045 68 3PY -0.35871 -1.22107 1.21757 0.85604 -1.51004 69 3PZ 0.03005 -0.28156 0.15787 0.21226 -0.19594 70 4XX 0.00013 0.01949 -0.00852 -0.02257 -0.00755 71 4YY -0.01891 0.05591 -0.05399 0.00891 0.06496 72 4ZZ 0.01567 0.00586 0.01455 -0.01405 -0.00525 73 4XY 0.02041 0.00374 -0.00798 0.01216 0.00562 74 4XZ 0.00805 0.04189 -0.02628 -0.00522 0.01274 75 4YZ 0.01709 0.00148 -0.00648 -0.01825 0.00110 76 6 C 1S -0.00349 -0.00805 0.01632 0.00968 -0.00236 77 2S -0.02859 -0.16236 0.04356 -0.21285 -0.09988 78 2PX 0.11043 -0.01957 -0.10200 -0.19161 -0.07229 79 2PY -0.10902 0.22155 -0.26961 0.24696 0.31366 80 2PZ -0.03709 0.03628 -0.01107 -0.07110 -0.00818 81 3S -0.22439 -1.03161 1.06264 1.02271 -1.03863 82 3PX -0.20165 0.41449 0.00233 0.33127 0.57045 83 3PY 0.32752 -1.22983 1.21762 -0.85571 -1.51033 84 3PZ 0.03724 0.28073 -0.15779 0.21206 0.19590 85 4XX -0.00037 -0.01950 0.00852 -0.02256 0.00755 86 4YY -0.02033 -0.05541 0.05399 0.00892 -0.06495 87 4ZZ 0.01552 -0.00625 -0.01455 -0.01405 0.00525 88 4XY -0.02031 0.00425 -0.00798 -0.01216 0.00561 89 4XZ 0.00697 -0.04208 0.02628 -0.00522 -0.01274 90 4YZ -0.01704 0.00191 -0.00648 0.01826 0.00110 91 7 H 1S 0.07124 0.02413 -0.02867 -0.12741 -0.15063 92 2S 0.06470 -0.23331 0.60255 0.24184 0.10019 93 8 H 1S 0.07060 -0.02590 0.02870 -0.12742 0.15058 94 2S 0.07089 0.23149 -0.60265 0.24164 -0.10012 95 9 H 1S 0.08599 0.08437 -0.12302 0.05176 -0.00661 96 2S 0.12449 0.38718 -0.17254 -0.62230 0.62128 97 10 H 1S 0.08378 -0.08652 0.12302 0.05176 0.00665 98 2S 0.11463 -0.39025 0.17255 -0.62210 -0.62147 99 11 O 1S 0.01285 0.01333 -0.00352 -0.01909 0.01511 100 2S -0.10090 -0.12057 -0.11949 0.17701 -0.10444 101 2PX 0.05701 0.10504 0.06193 -0.01631 -0.04037 102 2PY -0.09145 -0.20028 0.13485 0.23327 -0.22611 103 2PZ 0.00751 -0.02260 -0.00761 0.07722 0.07134 104 3S -0.27031 -0.56999 0.86075 0.36523 -0.58382 105 3PX -0.03213 -0.00369 -0.08858 -0.00848 0.05367 106 3PY 0.32221 0.40315 -0.23409 -0.60522 0.58246 107 3PZ 0.01259 -0.00367 0.03732 0.05367 -0.06602 108 4XX -0.02108 -0.02443 -0.02213 0.05856 -0.02977 109 4YY -0.05017 -0.10280 0.01050 0.08969 -0.08637 110 4ZZ -0.02359 -0.02552 -0.04999 0.03986 -0.03317 111 4XY -0.00446 -0.01027 0.01076 -0.00609 0.00026 112 4XZ -0.01761 -0.00690 0.02764 0.00662 -0.01512 113 4YZ -0.00142 0.02035 -0.00953 -0.02473 0.00601 114 12 O 1S 0.01251 -0.01365 0.00352 -0.01908 -0.01511 115 2S -0.09785 0.12308 0.11949 0.17698 0.10449 116 2PX 0.05434 -0.10645 -0.06191 -0.01633 0.04034 117 2PY 0.08633 -0.20256 0.13485 -0.23321 -0.22615 118 2PZ 0.00807 0.02235 0.00760 0.07723 -0.07131 119 3S -0.25564 0.57679 -0.86075 0.36508 0.58384 120 3PX -0.03206 0.00450 0.08854 -0.00840 -0.05359 121 3PY -0.31189 0.41123 -0.23410 0.60506 0.58259 122 3PZ 0.01269 0.00337 -0.03730 0.05365 0.06604 123 4XX -0.02046 0.02495 0.02213 0.05855 0.02979 124 4YY -0.04755 0.10406 -0.01050 0.08967 0.08638 125 4ZZ -0.02295 0.02610 0.04999 0.03985 0.03318 126 4XY 0.00420 -0.01037 0.01075 0.00609 0.00027 127 4XZ -0.01743 0.00734 -0.02765 0.00662 0.01512 128 4YZ 0.00194 0.02030 -0.00953 0.02472 0.00601 129 13 C 1S -0.00595 0.00007 0.00000 0.00744 0.00000 130 2S -0.00285 0.00007 0.00000 -0.14784 -0.00003 131 2PX 0.13944 -0.00171 0.00005 0.26854 0.00006 132 2PY 0.00497 0.39493 0.03830 0.00009 -0.34779 133 2PZ -0.24845 0.00313 -0.00002 -0.02086 0.00000 134 3S 0.13177 -0.00170 0.00009 -0.24120 -0.00012 135 3PX -0.05521 0.00055 -0.00008 -0.79191 -0.00017 136 3PY -0.01542 -1.22533 0.11277 -0.00039 1.64772 137 3PZ 1.15877 -0.01468 0.00012 -0.04780 -0.00002 138 4XX -0.00249 0.00003 0.00000 -0.02778 0.00000 139 4YY -0.04585 0.00059 0.00000 -0.02022 0.00000 140 4ZZ 0.05350 -0.00069 0.00000 0.03130 0.00000 141 4XY 0.00010 0.00787 -0.02451 0.00000 -0.01947 142 4XZ 0.01242 -0.00015 0.00001 -0.10755 -0.00002 143 4YZ 0.00054 0.04277 0.00921 0.00001 -0.03957 144 14 H 1S -0.17453 0.00221 -0.00004 -0.23982 -0.00002 145 2S -0.41021 0.00523 -0.00001 0.87741 0.00021 146 15 H 1S -0.07507 0.00092 -0.00005 0.41190 0.00007 147 2S -0.53439 0.00679 -0.00006 -0.69090 -0.00015 148 16 C 1S 0.01291 -0.00580 0.01618 -0.00443 0.02484 149 2S -0.03626 -0.10999 -0.13819 -0.02805 0.25538 150 2PX -0.33015 0.17337 0.16021 -0.23967 0.01737 151 2PY 0.16235 0.28393 0.01305 -0.02598 -0.16377 152 2PZ 0.10891 -0.18809 0.09563 -0.01073 0.27228 153 3S -0.25108 0.44135 0.38235 -0.13469 -0.51691 154 3PX 0.57033 -0.23737 -0.51742 0.47836 -0.44477 155 3PY -0.18830 -0.55329 0.03684 -0.14110 0.65655 156 3PZ -0.03346 0.76036 -0.25627 0.15847 -1.10015 157 4XX -0.03656 0.01981 0.00424 0.00943 -0.00049 158 4YY 0.06225 -0.04438 -0.02832 -0.01765 0.04595 159 4ZZ -0.00589 0.02630 0.02730 -0.01327 0.00555 160 4XY -0.01719 -0.02496 0.01873 -0.03071 0.04711 161 4XZ -0.04180 0.00415 0.01586 0.00039 0.03148 162 4YZ 0.00757 -0.03565 0.00079 0.03131 0.04068 163 17 H 1S 0.08175 -0.16388 0.03382 -0.01349 0.14046 164 2S -0.07860 0.29934 0.06594 0.10147 -0.27257 165 18 C 1S 0.00235 -0.01350 0.00063 0.01954 0.01826 166 2S -0.35383 -0.07383 -0.07782 -0.07964 -0.00292 167 2PX -0.11310 -0.05797 0.24815 0.12436 0.29021 168 2PY 0.00258 0.18982 0.40855 -0.17676 0.03472 169 2PZ -0.22266 0.03929 0.03607 -0.03207 0.10663 170 3S 0.60534 0.67534 0.74435 0.58050 -0.27031 171 3PX 0.30601 0.47736 -0.46849 -0.28136 -1.15866 172 3PY -0.04088 -0.69022 -1.45761 0.49567 -0.16835 173 3PZ 0.56767 -0.02804 -0.04564 -0.04562 -0.38951 174 4XX 0.02273 -0.02232 -0.02696 0.01702 0.00637 175 4YY -0.04701 0.03312 0.06145 0.00451 0.00474 176 4ZZ -0.01254 -0.01602 -0.03037 -0.01307 -0.01431 177 4XY -0.01951 0.01591 -0.00688 -0.00856 -0.02287 178 4XZ -0.01008 -0.02932 -0.02386 0.02074 0.00892 179 4YZ 0.00213 0.01433 -0.00843 0.01334 -0.01912 180 19 H 1S 0.13439 -0.06302 0.06390 0.06430 0.12950 181 2S 0.13975 0.41098 0.21438 -0.44097 -0.58112 182 20 C 1S 0.01306 0.00548 -0.01618 -0.00442 -0.02485 183 2S -0.03350 0.11091 0.13813 -0.02792 -0.25540 184 2PX -0.33445 -0.16493 -0.16025 -0.23964 -0.01748 185 2PY -0.15498 0.28796 0.01306 0.02599 -0.16383 186 2PZ 0.11360 0.18522 -0.09563 -0.01058 -0.27229 187 3S -0.26208 -0.43496 -0.38240 -0.13488 0.51687 188 3PX 0.57625 0.22290 0.51754 0.47805 0.44505 189 3PY 0.17393 -0.55793 0.03669 0.14110 0.65675 190 3PZ -0.05253 -0.75922 0.25627 0.15779 1.10021 191 4XX -0.03706 -0.01889 -0.00424 0.00944 0.00051 192 4YY 0.06335 0.04278 0.02832 -0.01764 -0.04598 193 4ZZ -0.00654 -0.02613 -0.02730 -0.01326 -0.00556 194 4XY 0.01656 -0.02538 0.01874 0.03069 0.04711 195 4XZ -0.04189 -0.00308 -0.01588 0.00040 -0.03149 196 4YZ -0.00847 -0.03544 0.00080 -0.03132 0.04068 197 21 H 1S 0.08591 0.16173 -0.03382 -0.01345 -0.14050 198 2S -0.08634 -0.29721 -0.06605 0.10158 0.27269 199 22 C 1S 0.00270 0.01344 -0.00063 0.01954 -0.01825 200 2S -0.35188 0.08278 0.07772 -0.07958 0.00286 201 2PX -0.11156 0.06085 -0.24819 0.12448 -0.29016 202 2PY 0.00216 0.18983 0.40855 0.17677 0.03484 203 2PZ -0.22357 -0.03365 -0.03611 -0.03204 -0.10661 204 3S 0.58830 -0.69038 -0.74419 0.57995 0.27064 205 3PX 0.29381 -0.48503 0.46854 -0.28198 1.15851 206 3PY 0.02351 -0.69102 -1.45757 -0.49574 -0.16875 207 3PZ 0.56820 0.01371 0.04581 -0.04585 0.38938 208 4XX 0.02330 0.02174 0.02695 0.01702 -0.00638 209 4YY -0.04783 -0.03193 -0.06147 0.00450 -0.00474 210 4ZZ -0.01214 0.01633 0.03038 -0.01307 0.01431 211 4XY 0.01990 0.01539 -0.00689 0.00857 -0.02287 212 4XZ -0.00933 0.02957 0.02386 0.02073 -0.00891 213 4YZ -0.00176 0.01438 -0.00843 -0.01334 -0.01913 214 23 H 1S 0.13599 0.05961 -0.06390 0.06433 -0.12947 215 2S 0.12926 -0.41441 -0.21426 -0.44124 0.58085 101 102 103 104 105 V V V V V Eigenvalues -- 0.81980 0.82479 0.82489 0.82716 0.83429 1 1 C 1S 0.01096 -0.01475 -0.00122 -0.00635 0.00228 2 2S -0.04903 -0.16128 0.32797 -0.30823 -0.32282 3 2PX -0.12518 0.00424 -0.01532 -0.06611 -0.13009 4 2PY -0.00600 0.12006 -0.04568 -0.08521 -0.07330 5 2PZ 0.13162 -0.05991 -0.06546 0.07468 0.09148 6 3S 0.84066 -0.63190 -1.22345 2.35341 2.40509 7 3PX 0.18914 -0.04102 0.10200 0.03255 0.39062 8 3PY -0.17438 0.28509 -0.09192 1.27891 0.53045 9 3PZ -0.35933 0.16244 0.40256 -0.04779 -0.16946 10 4XX 0.03987 -0.01100 -0.00664 -0.02496 0.00263 11 4YY 0.02281 -0.10857 0.00080 0.05784 0.04260 12 4ZZ -0.03186 0.03893 0.02290 -0.02336 -0.03208 13 4XY -0.00707 0.02672 0.00510 -0.00347 -0.00294 14 4XZ 0.01366 -0.00917 0.01106 0.00390 0.00511 15 4YZ 0.00112 0.00282 0.01877 0.00682 -0.00542 16 2 C 1S 0.00344 0.01084 0.00045 0.02317 0.01863 17 2S 0.29129 -0.32257 0.01938 -0.02274 -0.04146 18 2PX 0.08314 -0.00881 -0.26874 0.17914 0.26142 19 2PY -0.13624 0.19381 -0.18218 0.01740 -0.07883 20 2PZ -0.02526 -0.05674 -0.01578 0.17679 0.13820 21 3S -0.79940 0.69275 0.39155 -1.44337 -0.25098 22 3PX -0.23049 0.07472 1.23961 -1.14125 -1.11405 23 3PY 0.51284 -0.54248 0.24398 -0.66666 0.34596 24 3PZ 0.11903 -0.07624 0.33049 -1.11729 -0.55654 25 4XX -0.01531 -0.00773 0.00592 -0.01014 -0.00892 26 4YY 0.00749 0.00094 0.02961 -0.01780 0.00766 27 4ZZ 0.04661 -0.01102 -0.00615 -0.00171 -0.00268 28 4XY -0.00304 -0.01926 -0.01426 0.01336 0.01594 29 4XZ 0.02428 -0.03753 -0.00054 -0.00781 0.00576 30 4YZ -0.01342 0.02423 -0.00381 0.00709 0.00225 31 3 C 1S 0.00345 0.01083 -0.00004 -0.02318 -0.01864 32 2S 0.29126 -0.32159 -0.03181 0.02303 0.04162 33 2PX 0.08358 -0.01905 0.26816 -0.17919 -0.26142 34 2PY 0.13599 -0.18686 -0.18949 0.01759 -0.07874 35 2PZ -0.02517 -0.05738 0.01365 -0.17677 -0.13817 36 3S -0.80016 0.70815 -0.36440 1.44268 0.25063 37 3PX -0.23247 0.12208 -1.23568 1.14127 1.11397 38 3PY -0.51252 0.53257 0.26477 -0.66730 0.34567 39 3PZ 0.11817 -0.06300 -0.33323 1.11738 0.55655 40 4XX -0.01532 -0.00749 -0.00617 0.01015 0.00891 41 4YY 0.00745 0.00205 -0.02956 0.01780 -0.00766 42 4ZZ 0.04662 -0.01124 0.00567 0.00173 0.00269 43 4XY 0.00302 0.01979 -0.01355 0.01335 0.01594 44 4XZ 0.02428 -0.03751 -0.00088 0.00784 -0.00575 45 4YZ 0.01341 -0.02406 -0.00474 0.00712 0.00225 46 4 C 1S 0.01097 -0.01478 0.00065 0.00637 -0.00228 47 2S -0.04954 -0.14855 -0.33372 0.30838 0.32285 48 2PX -0.12518 0.00371 0.01567 0.06611 0.13002 49 2PY 0.00594 -0.11835 -0.05013 -0.08513 -0.07328 50 2PZ 0.13172 -0.06240 0.06301 -0.07464 -0.09140 51 3S 0.84288 -0.67940 1.19802 -2.35293 -2.40483 52 3PX 0.18895 -0.03722 -0.10382 -0.03250 -0.39049 53 3PY 0.17414 -0.28020 -0.10247 1.27936 0.53040 54 3PZ -0.35990 0.17751 -0.39582 0.04767 0.16929 55 4XX 0.03987 -0.01123 0.00617 0.02497 -0.00261 56 4YY 0.02283 -0.10849 -0.00486 -0.05775 -0.04259 57 4ZZ -0.03189 0.03978 -0.02139 0.02333 0.03206 58 4XY 0.00708 -0.02690 0.00410 -0.00346 -0.00293 59 4XZ 0.01366 -0.00875 -0.01141 -0.00389 -0.00510 60 4YZ -0.00109 -0.00351 0.01866 0.00682 -0.00541 61 5 C 1S 0.00219 -0.01039 0.00073 -0.01974 -0.01624 62 2S 0.24989 -0.00819 -0.01287 0.12449 0.12943 63 2PX -0.04896 0.07479 0.05363 0.30872 0.23251 64 2PY 0.05105 0.00305 0.12533 0.21021 -0.03519 65 2PZ -0.04753 0.01422 -0.06367 0.24481 0.23994 66 3S -0.49363 0.07671 0.19015 1.42258 0.30008 67 3PX 0.00334 -0.06861 -0.19392 -1.64166 -1.11615 68 3PY -0.21638 0.15250 -0.40352 -1.14447 0.17831 69 3PZ 0.12847 -0.01868 0.21671 -1.31669 -1.18808 70 4XX -0.01112 -0.00786 -0.02493 0.00431 0.02835 71 4YY 0.02100 0.01138 0.02220 0.05571 0.00437 72 4ZZ 0.01681 -0.00752 0.00571 0.00247 0.00472 73 4XY 0.01911 -0.04893 0.00157 -0.01531 -0.01505 74 4XZ 0.01354 -0.03039 -0.00667 -0.00161 0.00345 75 4YZ -0.01507 -0.02000 -0.00105 -0.01683 -0.01245 76 6 C 1S 0.00219 -0.01034 -0.00113 0.01975 0.01624 77 2S 0.24993 -0.00882 0.01228 -0.12444 -0.12941 78 2PX -0.04900 0.07642 -0.05066 -0.30876 -0.23257 79 2PY -0.05085 -0.00754 0.12513 0.21022 -0.03514 80 2PZ -0.04742 0.01157 0.06426 -0.24480 -0.23997 81 3S -0.49381 0.08247 -0.18664 -1.42266 -0.30012 82 3PX 0.00342 -0.07418 0.19102 1.64160 1.11627 83 3PY 0.21582 -0.13847 -0.40908 -1.14447 0.17815 84 3PZ 0.12805 -0.00922 -0.21756 1.31655 1.18818 85 4XX -0.01109 -0.00879 0.02464 -0.00430 -0.02836 86 4YY 0.02097 0.01214 -0.02179 -0.05571 -0.00437 87 4ZZ 0.01681 -0.00730 -0.00601 -0.00247 -0.00472 88 4XY -0.01910 0.04882 0.00343 -0.01535 -0.01507 89 4XZ 0.01355 -0.03062 0.00551 0.00163 -0.00344 90 4YZ 0.01507 0.02002 -0.00032 -0.01685 -0.01245 91 7 H 1S 0.05641 -0.02269 -0.05357 0.06711 0.13271 92 2S 0.24178 -0.26285 0.53354 -0.77173 -0.41509 93 8 H 1S 0.05648 -0.02471 0.05265 -0.06715 -0.13269 94 2S 0.24089 -0.24219 -0.54339 0.77212 0.41520 95 9 H 1S 0.04274 -0.25399 -0.01448 -0.20593 -0.15315 96 2S 0.10024 0.21595 0.16860 1.33325 0.78294 97 10 H 1S 0.04273 -0.25415 0.00490 0.20610 0.15323 98 2S 0.10013 0.22073 -0.16032 -1.33332 -0.78308 99 11 O 1S 0.00373 -0.01224 0.00009 0.00073 -0.00354 100 2S 0.04397 0.15164 0.04986 0.06661 -0.03204 101 2PX -0.12953 0.01433 -0.00637 -0.01979 0.03012 102 2PY -0.05101 0.24043 0.02401 0.08340 0.06377 103 2PZ 0.10351 0.00736 0.07900 0.02660 -0.02505 104 3S -0.35679 0.18224 -0.24395 -0.25539 0.28363 105 3PX 0.08872 -0.00535 0.03431 0.04565 0.04278 106 3PY 0.17193 -0.58172 -0.02593 -0.18579 -0.23496 107 3PZ -0.05703 0.01397 0.00580 -0.03009 0.00671 108 4XX 0.01598 0.05316 0.03075 0.01544 -0.01481 109 4YY -0.01028 0.08120 -0.00951 0.05532 0.02361 110 4ZZ 0.01137 0.05231 0.02822 0.01018 -0.01650 111 4XY -0.00008 0.01578 0.00340 0.00572 -0.00090 112 4XZ -0.01967 0.02283 -0.01000 0.00745 0.02658 113 4YZ -0.00771 0.00801 0.00084 0.00338 0.00527 114 12 O 1S 0.00373 -0.01223 -0.00054 -0.00072 0.00354 115 2S 0.04392 0.15338 -0.04423 -0.06671 0.03203 116 2PX -0.12951 0.01409 0.00705 0.01975 -0.03013 117 2PY 0.05100 -0.24113 0.01499 0.08360 0.06381 118 2PZ 0.10341 0.01029 -0.07878 -0.02658 0.02507 119 3S -0.35640 0.17321 0.25089 0.25511 -0.28363 120 3PX 0.08863 -0.00407 -0.03455 -0.04560 -0.04281 121 3PY -0.17187 0.58221 -0.00408 -0.18630 -0.23503 122 3PZ -0.05704 0.01421 -0.00521 0.03005 -0.00671 123 4XX 0.01595 0.05427 -0.02877 -0.01548 0.01480 124 4YY -0.01025 0.08076 0.01254 -0.05538 -0.02362 125 4ZZ 0.01133 0.05333 -0.02626 -0.01022 0.01649 126 4XY 0.00008 -0.01589 0.00282 0.00573 -0.00090 127 4XZ -0.01966 0.02243 0.01087 -0.00746 -0.02659 128 4YZ 0.00771 -0.00803 0.00052 0.00339 0.00528 129 13 C 1S 0.03353 -0.00398 -0.00010 0.00000 0.00001 130 2S -0.16691 0.11267 0.00220 -0.00006 -0.00002 131 2PX -0.23463 -0.54548 -0.01002 0.00018 0.00002 132 2PY 0.00024 -0.00699 0.37467 0.00143 -0.04976 133 2PZ 0.09272 0.19253 0.00352 -0.00006 0.00000 134 3S 0.99089 -0.21960 -0.00450 0.00014 0.00004 135 3PX 0.04691 1.77999 0.03310 -0.00064 -0.00015 136 3PY -0.00097 0.02893 -1.54173 0.44033 -0.04195 137 3PZ -0.77630 0.06600 0.00175 -0.00007 -0.00014 138 4XX 0.01255 0.01084 0.00020 0.00000 0.00000 139 4YY 0.00661 -0.02889 -0.00054 0.00001 0.00001 140 4ZZ 0.00947 0.03113 0.00058 -0.00001 0.00000 141 4XY 0.00000 -0.00006 0.00288 -0.01649 0.03343 142 4XZ 0.03260 0.06587 0.00122 -0.00003 -0.00001 143 4YZ 0.00001 -0.00041 0.02117 -0.05056 0.03344 144 14 H 1S 0.17195 -0.00368 -0.00017 0.00002 0.00002 145 2S -0.14890 -1.20363 -0.02244 0.00043 0.00014 146 15 H 1S 0.09076 -0.30009 -0.00570 0.00014 0.00007 147 2S 0.31437 0.90801 0.01676 -0.00033 -0.00004 148 16 C 1S 0.00737 0.01270 0.03269 0.01939 -0.00180 149 2S 0.28740 -0.24371 -0.28843 -0.06038 -0.10960 150 2PX -0.20218 -0.05426 -0.18713 0.05143 0.15889 151 2PY -0.40280 -0.00751 -0.30989 -0.41320 0.17737 152 2PZ -0.06527 0.08437 -0.32394 -0.07280 -0.01852 153 3S -1.32976 0.47078 0.58754 -0.74856 1.42820 154 3PX 0.75221 -0.30438 0.83681 0.08380 -0.72168 155 3PY 1.35780 -0.04809 0.88218 1.77280 -1.11010 156 3PZ 0.29447 -0.00807 1.57461 0.11880 -0.24142 157 4XX -0.00797 -0.03782 -0.04705 -0.02148 0.02429 158 4YY 0.00248 0.04695 0.04581 0.03582 0.00765 159 4ZZ 0.00329 -0.02145 -0.02316 -0.03703 -0.01723 160 4XY -0.00508 0.00606 0.01157 -0.02439 0.03880 161 4XZ 0.00860 -0.02754 -0.02383 -0.01312 0.02664 162 4YZ -0.00246 0.00713 0.00343 -0.00089 0.03721 163 17 H 1S 0.13866 0.18379 0.21032 0.22412 -0.01750 164 2S -0.67725 -0.23860 -1.20634 -1.12812 0.39660 165 18 C 1S -0.01312 -0.02035 0.01973 -0.01079 0.00340 166 2S 0.23884 -0.06612 -0.24523 0.11487 0.12128 167 2PX -0.19190 -0.17378 0.06895 -0.20624 0.28355 168 2PY 0.11808 0.16260 -0.24317 0.24185 -0.38979 169 2PZ -0.28002 -0.10856 0.11998 -0.25398 0.39476 170 3S 0.25127 -0.36788 0.85522 1.23322 -2.10610 171 3PX 0.82713 0.34836 0.25305 1.21888 -1.46381 172 3PY -0.34992 -0.46982 1.12886 -1.47444 1.69958 173 3PZ 0.88348 0.29676 -0.14892 1.10252 -1.74528 174 4XX 0.04250 0.00957 0.02511 0.00919 -0.01222 175 4YY 0.00773 -0.02344 -0.04767 0.04579 -0.06363 176 4ZZ 0.00067 -0.00417 -0.00078 0.00600 0.01891 177 4XY 0.08642 -0.01599 -0.01659 -0.00751 -0.01548 178 4XZ 0.01459 -0.02935 0.03308 0.01649 -0.00147 179 4YZ 0.07456 0.01210 -0.01074 -0.00492 -0.01330 180 19 H 1S -0.30455 -0.06830 0.18987 -0.13130 0.21481 181 2S 1.05777 0.52216 -0.70304 1.15930 -1.49466 182 20 C 1S 0.00734 0.01390 -0.03219 -0.01940 0.00180 183 2S 0.28771 -0.25426 0.27879 0.06059 0.10977 184 2PX -0.20184 -0.06132 0.18516 -0.05147 -0.15890 185 2PY 0.40246 0.01884 -0.30991 -0.41318 0.17747 186 2PZ -0.06491 0.07225 0.32706 0.07277 0.01845 187 3S -1.33027 0.49265 -0.56808 0.74818 -1.42863 188 3PX 0.75084 -0.27276 -0.84835 -0.08330 0.72178 189 3PY -1.35677 0.01613 0.88488 1.77274 -1.11038 190 3PZ 0.29260 0.05078 -1.57443 -0.11895 0.24157 191 4XX -0.00791 -0.03954 0.04562 0.02151 -0.02427 192 4YY 0.00244 0.04860 -0.04402 -0.03584 -0.00767 193 4ZZ 0.00331 -0.02227 0.02234 0.03704 0.01724 194 4XY 0.00510 -0.00648 0.01131 -0.02439 0.03881 195 4XZ 0.00864 -0.02841 0.02276 0.01314 -0.02662 196 4YZ 0.00246 -0.00726 0.00317 -0.00089 0.03722 197 21 H 1S 0.13843 0.19137 -0.20350 -0.22421 0.01747 198 2S -0.67583 -0.28282 1.19738 1.12824 -0.39659 199 22 C 1S -0.01314 -0.01959 -0.02046 0.01081 -0.00339 200 2S 0.23921 -0.07535 0.24226 -0.11481 -0.12118 201 2PX -0.19198 -0.17099 -0.07524 0.20642 -0.28357 202 2PY -0.11827 -0.15332 -0.24899 0.24197 -0.38973 203 2PZ -0.28008 -0.10392 -0.12358 0.25403 -0.39475 204 3S 0.24977 -0.33603 -0.86874 -1.23293 2.10627 205 3PX 0.82678 0.35700 -0.24065 -1.21936 1.46402 206 3PY 0.35096 0.42665 1.14540 -1.47475 1.69940 207 3PZ 0.88330 0.29058 0.15887 -1.10260 1.74523 208 4XX 0.04246 0.01050 -0.02480 -0.00919 0.01223 209 4YY 0.00778 -0.02523 0.04674 -0.04577 0.06365 210 4ZZ 0.00069 -0.00420 0.00064 -0.00600 -0.01892 211 4XY -0.08644 0.01658 -0.01587 -0.00753 -0.01549 212 4XZ 0.01455 -0.02811 -0.03417 -0.01646 0.00148 213 4YZ -0.07457 -0.01170 -0.01109 -0.00491 -0.01333 214 23 H 1S -0.30475 -0.06112 -0.19191 0.13136 -0.21483 215 2S 1.05843 0.49502 0.72089 -1.15972 1.49466 106 107 108 109 110 V V V V V Eigenvalues -- 0.84799 0.86109 0.88185 0.88397 0.89341 1 1 C 1S -0.00901 0.00086 -0.01010 -0.00309 0.01661 2 2S -0.14089 0.05068 -0.22330 -0.24988 0.26857 3 2PX -0.16491 0.18017 -0.09603 0.04763 0.13710 4 2PY 0.03045 0.00100 0.03347 0.04799 -0.09459 5 2PZ 0.04885 -0.04375 0.09776 0.12849 0.04153 6 3S 0.26893 -0.32070 0.45964 1.09625 -0.78779 7 3PX 0.45275 -0.63706 0.16820 -0.47906 -0.63545 8 3PY 0.20936 -0.15612 -0.19459 0.24113 -0.40102 9 3PZ 0.17634 -0.16747 -0.61006 -0.49821 -0.38756 10 4XX 0.00976 -0.02422 0.03072 0.01633 0.03415 11 4YY -0.06357 0.02279 -0.09412 0.00251 0.00998 12 4ZZ 0.00868 0.01370 0.00192 -0.03115 -0.00035 13 4XY -0.03177 -0.01907 0.00546 -0.03254 -0.01774 14 4XZ -0.00320 -0.01044 -0.00286 -0.00801 0.01396 15 4YZ -0.02397 0.00075 -0.02349 -0.01163 -0.00887 16 2 C 1S 0.02658 -0.01423 -0.00131 0.01629 -0.00814 17 2S -0.18264 0.24993 0.17684 0.18087 0.23918 18 2PX 0.15210 -0.12682 0.10982 0.28463 -0.07141 19 2PY 0.10764 -0.15279 -0.28707 0.03814 -0.15182 20 2PZ 0.33878 -0.18219 -0.48425 0.14399 -0.15180 21 3S -0.15367 -0.80525 -0.00379 -0.80050 -0.71750 22 3PX -0.60310 0.25478 -0.29689 -0.77986 0.01578 23 3PY -0.98341 0.43839 1.39994 0.18960 0.41116 24 3PZ -1.16056 0.35657 1.30550 -0.50615 0.23331 25 4XX -0.00398 0.00837 0.01209 -0.02133 0.00550 26 4YY -0.02817 0.01778 0.04891 0.01630 0.02084 27 4ZZ 0.00422 -0.00171 -0.01842 0.03138 0.00093 28 4XY 0.00330 -0.02737 -0.00687 0.03019 0.00513 29 4XZ 0.02229 -0.02160 -0.02416 0.03699 0.00827 30 4YZ 0.00575 -0.02825 -0.02430 0.01847 -0.06758 31 3 C 1S -0.02658 -0.01423 0.00126 0.01629 -0.00814 32 2S 0.18262 0.24993 -0.17716 0.18042 0.23931 33 2PX -0.15211 -0.12685 -0.11056 0.28438 -0.07134 34 2PY 0.10765 0.15279 -0.28691 -0.03898 0.15206 35 2PZ -0.33877 -0.18214 0.48378 0.14519 -0.15214 36 3S 0.15362 -0.80518 0.00559 -0.80067 -0.71754 37 3PX 0.60311 0.25485 0.29889 -0.77908 0.01557 38 3PY -0.98351 -0.43845 1.40030 -0.18554 -0.41233 39 3PZ 1.16052 0.35645 -1.30404 -0.50933 0.23420 40 4XX 0.00398 0.00836 -0.01203 -0.02137 0.00550 41 4YY 0.02816 0.01777 -0.04893 0.01617 0.02087 42 4ZZ -0.00421 -0.00169 0.01832 0.03143 0.00092 43 4XY 0.00331 0.02737 -0.00683 -0.03020 -0.00512 44 4XZ -0.02230 -0.02159 0.02409 0.03706 0.00826 45 4YZ 0.00575 0.02825 -0.02422 -0.01854 0.06760 46 4 C 1S 0.00901 0.00086 0.01012 -0.00307 0.01660 47 2S 0.14088 0.05074 0.22408 -0.24929 0.26843 48 2PX 0.16488 0.18020 0.09598 0.04786 0.13706 49 2PY 0.03040 -0.00100 0.03368 -0.04789 0.09454 50 2PZ -0.04883 -0.04376 -0.09810 0.12823 0.04160 51 3S -0.26888 -0.32074 -0.46272 1.09485 -0.78747 52 3PX -0.45272 -0.63716 -0.16720 -0.47933 -0.63550 53 3PY 0.20947 0.15625 -0.19375 -0.24168 0.40131 54 3PZ -0.17637 -0.16748 0.61126 -0.49658 -0.38810 55 4XX -0.00976 -0.02422 -0.03075 0.01626 0.03417 56 4YY 0.06357 0.02282 0.09414 0.00275 0.00993 57 4ZZ -0.00868 0.01369 -0.00185 -0.03115 -0.00035 58 4XY -0.03177 0.01908 0.00540 0.03255 0.01773 59 4XZ 0.00320 -0.01044 0.00288 -0.00800 0.01396 60 4YZ -0.02397 -0.00076 -0.02352 0.01157 0.00888 61 5 C 1S 0.01572 0.00482 0.00321 -0.00191 -0.01420 62 2S -0.08421 -0.68854 0.11500 -0.09759 0.06274 63 2PX -0.31073 -0.19769 -0.08496 -0.03128 0.32123 64 2PY -0.34587 -0.21671 -0.14489 -0.04250 0.16500 65 2PZ -0.20675 -0.14762 0.03581 -0.02459 0.23031 66 3S -0.40711 1.77917 -0.74062 0.28017 0.19073 67 3PX 0.92965 0.35373 0.37823 -0.01366 -0.80581 68 3PY 1.56553 0.67722 0.58327 0.11494 -0.10333 69 3PZ 0.55198 0.16537 -0.19130 0.02588 -0.63938 70 4XX 0.03633 0.02121 0.03843 -0.01847 0.01437 71 4YY -0.06797 -0.06215 -0.02414 -0.01210 -0.00622 72 4ZZ 0.00418 -0.04044 -0.00157 0.00352 0.01060 73 4XY 0.01487 0.04600 0.00457 0.01763 -0.05754 74 4XZ 0.04921 0.01256 0.02321 -0.00908 -0.04309 75 4YZ 0.00629 0.04113 0.00837 -0.00377 -0.05775 76 6 C 1S -0.01572 0.00482 -0.00322 -0.00192 -0.01420 77 2S 0.08431 -0.68857 -0.11459 -0.09785 0.06283 78 2PX 0.31069 -0.19766 0.08528 -0.03106 0.32117 79 2PY -0.34591 0.21669 -0.14517 0.04213 -0.16496 80 2PZ 0.20672 -0.14759 -0.03556 -0.02467 0.23034 81 3S 0.40700 1.77925 0.73954 0.28209 0.19016 82 3PX -0.92952 0.35367 -0.37872 -0.01466 -0.80555 83 3PY 1.56563 -0.67708 0.58389 -0.11346 0.10321 84 3PZ -0.55186 0.16536 0.19081 0.02634 -0.63946 85 4XX -0.03633 0.02120 -0.03837 -0.01857 0.01440 86 4YY 0.06797 -0.06213 0.02417 -0.01204 -0.00624 87 4ZZ -0.00417 -0.04044 0.00157 0.00353 0.01060 88 4XY 0.01489 -0.04600 0.00465 -0.01762 0.05754 89 4XZ -0.04920 0.01254 -0.02322 -0.00914 -0.04308 90 4YZ 0.00630 -0.04113 0.00840 0.00379 0.05774 91 7 H 1S 0.19917 -0.21304 -0.25511 0.10524 -0.29934 92 2S -1.10945 0.70707 1.23369 -0.44534 0.59522 93 8 H 1S -0.19917 -0.21302 0.25470 0.10592 -0.29951 94 2S 1.10951 0.70703 -1.23233 -0.44855 0.59613 95 9 H 1S 0.30465 0.25661 0.08800 0.11722 -0.28215 96 2S -1.29006 -1.05989 -0.27061 -0.13623 0.94703 97 10 H 1S -0.30468 0.25657 -0.08849 0.11699 -0.28212 98 2S 1.29010 -1.05980 0.27177 -0.13551 0.94694 99 11 O 1S 0.00727 0.00363 0.00362 -0.00287 0.00596 100 2S -0.12778 -0.06953 -0.20491 -0.00922 0.04574 101 2PX -0.04515 -0.00496 0.00919 -0.02315 -0.05763 102 2PY -0.08850 -0.02710 -0.13085 -0.04596 0.01538 103 2PZ 0.02849 0.03301 -0.04951 0.11186 0.13402 104 3S 0.05617 0.06363 0.42597 -0.03621 -0.17007 105 3PX 0.10401 0.06429 0.06429 0.06615 0.16510 106 3PY 0.23390 0.07220 0.25094 0.04487 0.07615 107 3PZ -0.03836 -0.04666 -0.04435 -0.04832 -0.10338 108 4XX -0.03621 -0.02696 -0.06872 0.00429 0.00357 109 4YY -0.04881 -0.01914 -0.07768 -0.03442 0.04330 110 4ZZ -0.03924 -0.01109 -0.05650 0.00294 -0.00276 111 4XY -0.01492 -0.03109 0.00760 -0.01842 -0.00378 112 4XZ 0.01112 0.01109 0.02590 -0.01683 0.01718 113 4YZ -0.00425 -0.01100 0.01201 -0.00764 -0.01171 114 12 O 1S -0.00727 0.00363 -0.00361 -0.00288 0.00596 115 2S 0.12782 -0.06949 0.20493 -0.00867 0.04561 116 2PX 0.04511 -0.00493 -0.00920 -0.02318 -0.05760 117 2PY -0.08852 0.02705 -0.13094 0.04564 -0.01531 118 2PZ -0.02849 0.03300 0.04932 0.11197 0.13399 119 3S -0.05627 0.06362 -0.42596 -0.03740 -0.16973 120 3PX -0.10395 0.06423 -0.06432 0.06600 0.16508 121 3PY 0.23393 -0.07209 0.25092 -0.04425 -0.07628 122 3PZ 0.03836 -0.04665 0.04437 -0.04820 -0.10342 123 4XX 0.03622 -0.02694 0.06870 0.00447 0.00353 124 4YY 0.04882 -0.01912 0.07777 -0.03422 0.04326 125 4ZZ 0.03926 -0.01108 0.05648 0.00309 -0.00279 126 4XY -0.01493 0.03109 0.00756 0.01844 0.00378 127 4XZ -0.01112 0.01109 -0.02585 -0.01690 0.01720 128 4YZ -0.00424 0.01100 0.01199 0.00767 0.01170 129 13 C 1S 0.00000 -0.01089 0.00002 -0.01636 -0.01430 130 2S -0.00001 0.38391 -0.00075 0.53183 -0.00489 131 2PX -0.00006 0.05318 0.00063 -0.43639 0.10022 132 2PY -0.00384 0.00000 -0.03906 -0.00003 0.00001 133 2PZ 0.00003 0.15845 -0.00052 0.34310 -0.06465 134 3S -0.00005 -0.52632 0.00146 -0.77069 0.47877 135 3PX 0.00010 0.32687 -0.00103 0.64152 -0.19057 136 3PY 0.38713 -0.00004 0.06077 0.00006 0.00001 137 3PZ -0.00010 0.10782 0.00148 -1.09867 0.11967 138 4XX 0.00001 -0.03330 -0.00004 0.01047 -0.05425 139 4YY -0.00001 0.03788 -0.00014 0.11117 0.02123 140 4ZZ 0.00000 0.05292 0.00008 -0.05297 0.02801 141 4XY 0.00314 0.00000 -0.02640 -0.00003 0.00001 142 4XZ 0.00000 0.05161 -0.00011 0.08298 0.00540 143 4YZ -0.02593 0.00000 0.00674 0.00000 0.00000 144 14 H 1S 0.00004 -0.24512 -0.00016 0.06593 -0.23947 145 2S -0.00004 -0.02293 0.00017 -0.07125 0.12774 146 15 H 1S 0.00003 -0.33980 0.00062 -0.46536 -0.09060 147 2S 0.00008 0.43716 -0.00221 1.54934 -0.18750 148 16 C 1S 0.02269 0.00406 -0.00092 0.01105 0.00508 149 2S -0.15978 -0.08797 -0.01526 0.18120 -0.21811 150 2PX 0.07476 0.14273 0.15222 -0.09463 0.01338 151 2PY -0.28683 -0.07922 -0.13189 -0.07564 -0.31109 152 2PZ -0.04012 -0.02592 -0.11034 0.03339 -0.11375 153 3S 0.54460 0.53585 -0.31859 -0.30114 0.71739 154 3PX -0.43433 -0.41721 0.09626 0.06382 -0.10024 155 3PY 1.01274 0.12785 0.34961 0.23826 0.59846 156 3PZ -0.17835 -0.13549 0.31210 -0.03175 -0.00033 157 4XX 0.00471 -0.01560 -0.03286 -0.01633 -0.03217 158 4YY 0.03166 0.03452 0.03886 0.00783 0.02522 159 4ZZ -0.03817 -0.01445 -0.01580 0.04225 -0.02052 160 4XY 0.00802 -0.00184 0.01163 0.03688 0.01795 161 4XZ 0.00990 0.00450 -0.01111 0.03282 0.01619 162 4YZ 0.02181 -0.00517 0.01039 -0.03081 0.01047 163 17 H 1S 0.19469 0.16154 0.13025 -0.03177 0.19701 164 2S -0.84402 -0.28574 -0.44250 -0.04050 -0.68692 165 18 C 1S 0.00446 -0.00805 -0.00699 0.01805 0.01127 166 2S 0.01526 0.18751 0.32459 -0.07874 -0.00632 167 2PX 0.11900 -0.11975 -0.21005 0.21940 0.13601 168 2PY 0.07251 0.14414 -0.15530 -0.20162 -0.09127 169 2PZ 0.05221 -0.11310 -0.03131 0.21780 0.04233 170 3S 0.20246 -0.85100 -0.89135 0.51881 -0.00866 171 3PX -0.41925 0.19195 1.02836 -0.40743 -0.24305 172 3PY -0.58894 -0.48010 0.56913 0.35176 -0.01272 173 3PZ -0.33773 0.15915 0.42984 -0.27547 -0.13859 174 4XX -0.00829 -0.00462 0.02707 0.03210 0.00700 175 4YY 0.01155 0.00620 -0.01295 0.01279 0.00270 176 4ZZ 0.00117 0.01634 0.02768 -0.05478 -0.00529 177 4XY -0.01643 -0.00107 -0.01165 -0.03463 -0.02923 178 4XZ 0.00842 -0.00958 0.01659 0.03626 0.03832 179 4YZ -0.01159 -0.00643 -0.01499 -0.02657 -0.04336 180 19 H 1S 0.03372 -0.04604 0.03463 0.26742 0.17885 181 2S -0.16427 0.48473 0.46119 -0.72469 -0.36025 182 20 C 1S -0.02269 0.00406 0.00090 0.01105 0.00508 183 2S 0.15983 -0.08794 0.01466 0.18116 -0.21812 184 2PX -0.07486 0.14273 -0.15200 -0.09497 0.01351 185 2PY -0.28685 0.07914 -0.13178 0.07533 0.31119 186 2PZ 0.04016 -0.02588 0.11020 0.03367 -0.11388 187 3S -0.54476 0.53577 0.31967 -0.29992 0.71694 188 3PX 0.43458 -0.41727 -0.09638 0.06344 -0.10014 189 3PY 1.01280 -0.12763 0.34950 -0.23744 -0.59872 190 3PZ 0.17831 -0.13560 -0.31209 -0.03261 0.00008 191 4XX -0.00471 -0.01559 0.03288 -0.01625 -0.03221 192 4YY -0.03166 0.03451 -0.03886 0.00773 0.02525 193 4ZZ 0.03817 -0.01444 0.01567 0.04229 -0.02053 194 4XY 0.00802 0.00186 0.01170 -0.03685 -0.01794 195 4XZ -0.00990 0.00450 0.01104 0.03285 0.01618 196 4YZ 0.02181 0.00517 0.01031 0.03083 -0.01049 197 21 H 1S -0.19469 0.16148 -0.13003 -0.03213 0.19715 198 2S 0.84409 -0.28551 0.44199 -0.03943 -0.68729 199 22 C 1S -0.00446 -0.00805 0.00695 0.01807 0.01126 200 2S -0.01525 0.18749 -0.32448 -0.07960 -0.00605 201 2PX -0.11899 -0.11976 0.20959 0.22000 0.13583 202 2PY 0.07254 -0.14417 -0.15575 0.20121 0.09137 203 2PZ -0.05223 -0.11309 0.03081 0.21792 0.04224 204 3S -0.20234 -0.85096 0.89023 0.52111 -0.00934 205 3PX 0.41918 0.19194 -1.02741 -0.41036 -0.24203 206 3PY -0.58905 0.48023 0.57011 -0.35018 0.01224 207 3PZ 0.33780 0.15913 -0.42922 -0.27678 -0.13801 208 4XX 0.00829 -0.00462 -0.02715 0.03203 0.00704 209 4YY -0.01154 0.00620 0.01291 0.01282 0.00269 210 4ZZ -0.00117 0.01634 -0.02754 -0.05486 -0.00528 211 4XY -0.01643 0.00107 -0.01171 0.03460 0.02924 212 4XZ -0.00841 -0.00959 -0.01665 0.03622 0.03834 213 4YZ -0.01160 0.00643 -0.01503 0.02653 0.04336 214 23 H 1S -0.03373 -0.04607 -0.03516 0.26736 0.17888 215 2S 0.16424 0.48479 -0.45964 -0.72604 -0.35974 111 112 113 114 115 V V V V V Eigenvalues -- 0.91001 0.91387 0.93183 0.94844 0.98569 1 1 C 1S -0.00670 0.00519 0.00179 -0.01215 -0.02155 2 2S -0.25065 0.21162 0.10466 -0.30613 -0.53114 3 2PX 0.18299 0.19219 -0.22619 -0.18535 0.08959 4 2PY 0.13228 -0.00958 -0.09410 0.14376 -0.00004 5 2PZ -0.00782 0.17500 -0.01187 -0.27928 -0.01654 6 3S 1.44509 -0.91014 -0.25165 1.15681 1.34259 7 3PX -1.61582 -1.02543 0.96745 2.81958 -0.08804 8 3PY -0.38022 -0.04202 0.20639 -0.76372 -0.24615 9 3PZ -0.44631 -0.83107 0.26911 2.29569 -0.07198 10 4XX -0.02613 0.02149 0.02178 0.00465 -0.01127 11 4YY -0.02235 -0.02373 -0.02730 -0.06051 -0.06942 12 4ZZ 0.03249 0.01269 0.00290 0.01069 0.00941 13 4XY -0.00004 -0.04765 0.01203 0.00955 -0.01153 14 4XZ 0.02194 0.01376 0.01057 -0.00378 -0.01465 15 4YZ -0.00605 -0.02824 -0.00289 0.00729 -0.02338 16 2 C 1S 0.00066 0.00317 0.00078 -0.01655 -0.00270 17 2S -0.28593 0.04916 0.30458 0.08741 0.47809 18 2PX 0.02550 0.18474 -0.13156 -0.12222 -0.06101 19 2PY -0.24911 -0.01055 -0.15961 0.13782 -0.11303 20 2PZ 0.34292 0.12666 -0.38818 0.00451 -0.01000 21 3S 1.29485 -0.48681 -0.37160 0.99053 -1.03889 22 3PX -0.84818 -0.54998 0.47059 1.54986 -0.11752 23 3PY 2.17058 0.17857 0.06558 -1.59384 0.37565 24 3PZ -1.75497 -0.31162 0.73183 0.87408 0.06926 25 4XX -0.00634 0.00029 0.05029 0.01005 0.00761 26 4YY 0.02781 0.01407 0.01647 -0.00924 0.06189 27 4ZZ -0.04777 -0.01473 0.00180 0.01740 -0.02930 28 4XY 0.00384 -0.00797 -0.04734 -0.01977 0.01350 29 4XZ -0.04978 0.02723 -0.03990 0.02838 0.02413 30 4YZ -0.00909 0.01995 -0.06605 -0.00292 0.01099 31 3 C 1S -0.00067 0.00317 0.00077 0.01655 -0.00270 32 2S 0.28592 0.04955 0.30447 -0.08736 0.47806 33 2PX -0.02590 0.18467 -0.13157 0.12220 -0.06098 34 2PY -0.24904 0.01018 0.15958 0.13785 0.11303 35 2PZ -0.34315 0.12621 -0.38803 -0.00463 -0.00998 36 3S -1.29419 -0.48849 -0.37092 -0.99059 -1.03878 37 3PX 0.84946 -0.54876 0.47083 -1.54988 -0.11760 38 3PY 2.17066 -0.17547 -0.06547 -1.59372 -0.37588 39 3PZ 1.75557 -0.30920 0.73155 -0.87386 0.06926 40 4XX 0.00635 0.00030 0.05028 -0.01003 0.00760 41 4YY -0.02783 0.01403 0.01645 0.00924 0.06189 42 4ZZ 0.04779 -0.01466 0.00181 -0.01739 -0.02929 43 4XY 0.00384 0.00798 0.04734 -0.01975 -0.01350 44 4XZ 0.04972 0.02731 -0.03990 -0.02840 0.02413 45 4YZ -0.00904 -0.01997 0.06605 -0.00291 -0.01099 46 4 C 1S 0.00669 0.00520 0.00178 0.01215 -0.02155 47 2S 0.25044 0.21206 0.10451 0.30617 -0.53117 48 2PX -0.18330 0.19193 -0.22622 0.18527 0.08960 49 2PY 0.13229 0.00976 0.09405 0.14377 0.00005 50 2PZ 0.00758 0.17501 -0.01192 0.27929 -0.01651 51 3S -1.44413 -0.91250 -0.25110 -1.15682 1.34260 52 3PX 1.61738 -1.02320 0.96792 -2.81922 -0.08820 53 3PY -0.38034 0.04153 -0.20625 -0.76358 0.24620 54 3PZ 0.44757 -0.83046 0.26963 -2.29572 -0.07220 55 4XX 0.02610 0.02154 0.02177 -0.00465 -0.01126 56 4YY 0.02237 -0.02370 -0.02732 0.06050 -0.06942 57 4ZZ -0.03250 0.01264 0.00291 -0.01068 0.00940 58 4XY -0.00012 0.04765 -0.01204 0.00955 0.01151 59 4XZ -0.02195 0.01373 0.01056 0.00378 -0.01465 60 4YZ -0.00609 0.02823 0.00288 0.00728 0.02339 61 5 C 1S 0.00206 -0.01850 0.00800 -0.00204 -0.00186 62 2S -0.08792 -0.28493 0.17505 0.44798 -0.14065 63 2PX 0.03272 0.20577 0.04107 0.28208 0.11450 64 2PY 0.01136 0.02749 0.02459 -0.31320 0.08850 65 2PZ -0.07675 0.17526 -0.01169 0.16996 0.01516 66 3S -0.28170 1.18325 -0.80893 -2.47794 -0.26525 67 3PX 0.07745 -0.72693 0.12121 -2.07584 -0.20412 68 3PY -0.33803 0.35953 -0.22192 4.09184 -0.44323 69 3PZ 0.58576 -0.58638 0.24005 -1.45849 -0.01363 70 4XX -0.02792 -0.01473 -0.01812 0.05935 -0.02410 71 4YY -0.00358 -0.03015 0.02633 -0.05448 -0.02449 72 4ZZ 0.00925 0.00773 0.01818 0.04503 0.03518 73 4XY 0.01514 -0.05484 0.01860 -0.00102 0.01387 74 4XZ -0.00425 -0.05205 0.00990 0.04338 0.00354 75 4YZ -0.00061 -0.04102 -0.00508 -0.00273 0.04467 76 6 C 1S -0.00203 -0.01850 0.00799 0.00204 -0.00186 77 2S 0.08839 -0.28482 0.17516 -0.44790 -0.14076 78 2PX -0.03302 0.20573 0.04116 -0.28210 0.11448 79 2PY 0.01139 -0.02753 -0.02452 -0.31317 -0.08855 80 2PZ 0.07650 0.17534 -0.01165 -0.16999 0.01517 81 3S 0.27994 1.18376 -0.80959 2.47762 -0.26491 82 3PX -0.07644 -0.72703 0.12067 2.07619 -0.20390 83 3PY -0.33750 -0.35971 0.22094 4.09171 0.44356 84 3PZ -0.58491 -0.58707 0.23973 1.45877 -0.01356 85 4XX 0.02795 -0.01469 -0.01811 -0.05936 -0.02411 86 4YY 0.00363 -0.03015 0.02632 0.05449 -0.02448 87 4ZZ -0.00926 0.00771 0.01819 -0.04503 0.03516 88 4XY 0.01507 0.05487 -0.01859 -0.00101 -0.01387 89 4XZ 0.00433 -0.05205 0.00991 -0.04338 0.00353 90 4YZ -0.00067 0.04102 0.00508 -0.00273 -0.04467 91 7 H 1S -0.15714 -0.02279 -0.29560 0.08125 -0.08420 92 2S -0.49008 -0.22181 1.03844 0.17309 0.38317 93 8 H 1S 0.15708 -0.02256 -0.29554 -0.08129 -0.08415 94 2S 0.49071 -0.22116 1.03815 -0.17286 0.38313 95 9 H 1S 0.01128 -0.14062 -0.06952 0.05282 0.09207 96 2S -0.11070 0.48419 0.08836 0.38387 0.16496 97 10 H 1S -0.01113 -0.14064 -0.06952 -0.05285 0.09204 98 2S 0.11005 0.48436 0.08850 -0.38385 0.16493 99 11 O 1S -0.00284 -0.00217 -0.00241 -0.00777 0.00823 100 2S -0.10388 0.01130 0.07377 -0.13792 0.07592 101 2PX -0.04904 0.22870 -0.02974 -0.09480 0.20232 102 2PY -0.02062 0.06238 0.05698 -0.11964 0.13285 103 2PZ 0.17716 0.02199 -0.12621 0.02494 -0.18135 104 3S 0.52857 0.17616 0.03015 0.82030 -0.53839 105 3PX -0.17412 -0.13189 -0.14647 0.42375 -0.24057 106 3PY 0.01801 -0.14881 -0.08367 0.10993 -0.13186 107 3PZ -0.21047 0.09329 0.09806 0.27238 0.20909 108 4XX -0.02247 0.00254 0.01581 -0.06040 0.03122 109 4YY -0.00934 0.03157 0.04882 -0.02676 0.01752 110 4ZZ -0.06817 -0.00874 0.00118 -0.07672 0.07709 111 4XY 0.01222 -0.02346 0.00635 -0.00713 -0.02566 112 4XZ 0.01216 0.01501 -0.00688 0.02917 -0.02556 113 4YZ -0.00375 -0.02089 -0.00699 -0.02807 0.00422 114 12 O 1S 0.00284 -0.00216 -0.00241 0.00777 0.00823 115 2S 0.10390 0.01148 0.07372 0.13795 0.07591 116 2PX 0.04872 0.22873 -0.02982 0.09477 0.20232 117 2PY -0.02056 -0.06243 -0.05692 -0.11965 -0.13285 118 2PZ -0.17722 0.02176 -0.12615 -0.02497 -0.18134 119 3S -0.52885 0.17528 0.03043 -0.82032 -0.53832 120 3PX 0.17427 -0.13160 -0.14633 -0.42380 -0.24060 121 3PY 0.01782 0.14885 0.08360 0.10997 0.13188 122 3PZ 0.21035 0.09357 0.09806 -0.27233 0.20905 123 4XX 0.02248 0.00258 0.01578 0.06041 0.03121 124 4YY 0.00932 0.03158 0.04881 0.02678 0.01751 125 4ZZ 0.06819 -0.00863 0.00114 0.07672 0.07708 126 4XY 0.01219 0.02348 -0.00635 -0.00713 0.02566 127 4XZ -0.01218 0.01500 -0.00687 -0.02918 -0.02556 128 4YZ -0.00377 0.02088 0.00700 -0.02806 -0.00422 129 13 C 1S 0.00000 0.00721 -0.00674 0.00000 0.03964 130 2S -0.00030 0.40287 0.01652 -0.00004 0.02208 131 2PX -0.00009 0.08665 -0.15971 0.00000 -0.11790 132 2PY 0.07735 0.00003 -0.00002 0.01376 0.00001 133 2PZ -0.00005 0.09084 0.14467 0.00001 -0.24252 134 3S 0.00050 -0.98479 -0.29800 0.00004 -0.33659 135 3PX 0.00008 -0.00162 -0.24922 -0.00015 0.52259 136 3PY -0.48004 -0.00025 0.00014 -0.43754 -0.00005 137 3PZ 0.00020 -0.25523 -0.10944 0.00002 0.63793 138 4XX 0.00001 -0.00423 0.07519 0.00001 0.04688 139 4YY -0.00006 0.06971 0.03938 0.00000 -0.07302 140 4ZZ 0.00000 -0.00516 -0.11601 -0.00002 0.05374 141 4XY 0.05249 0.00004 -0.00001 0.02295 -0.00001 142 4XZ 0.00002 -0.04259 0.03207 0.00000 0.07113 143 4YZ -0.00401 0.00000 0.00000 0.01128 0.00000 144 14 H 1S 0.00007 -0.06666 0.25481 0.00002 0.47207 145 2S -0.00029 0.35546 -0.13450 0.00002 -0.99541 146 15 H 1S -0.00002 0.06322 -0.37285 -0.00008 0.26995 147 2S -0.00018 0.26902 0.48091 0.00002 -0.23524 148 16 C 1S 0.01237 0.00014 0.00270 -0.00364 -0.00977 149 2S 0.36721 0.44079 0.25126 0.02823 0.22958 150 2PX -0.15573 0.05026 -0.12732 -0.26403 0.12985 151 2PY 0.18733 0.24009 0.31016 0.03640 -0.10689 152 2PZ -0.10105 0.00411 0.09817 -0.02991 -0.12980 153 3S -1.63302 -0.88707 -0.87356 -0.44766 -0.04381 154 3PX 0.67310 -0.05086 0.45184 0.77741 0.07086 155 3PY -0.63378 -0.40786 -0.54644 -0.21304 -0.23099 156 3PZ 0.71474 0.09614 -0.14978 0.41758 0.45094 157 4XX 0.02214 0.03429 0.01948 0.00192 -0.03351 158 4YY 0.03251 -0.03971 -0.06013 -0.02108 0.08992 159 4ZZ -0.01309 0.06002 0.07199 0.01725 -0.03762 160 4XY -0.00641 -0.03678 0.02683 -0.01198 0.01094 161 4XZ 0.01055 0.02342 -0.00606 -0.01952 0.00592 162 4YZ -0.00404 -0.01700 -0.04023 -0.00656 0.01535 163 17 H 1S -0.02959 -0.20144 -0.25800 -0.03129 0.15535 164 2S 0.54732 0.66618 0.82528 0.16435 -0.18269 165 18 C 1S -0.00090 0.00185 -0.00061 0.00724 -0.00865 166 2S 0.42782 0.39818 0.01311 -0.27430 -0.28291 167 2PX -0.13829 -0.09882 0.06089 -0.07292 0.02024 168 2PY -0.24151 0.12265 0.00647 0.00812 -0.13599 169 2PZ -0.19952 -0.16229 0.02878 -0.09422 0.03837 170 3S -1.13038 -0.71903 0.33851 0.87535 0.93877 171 3PX 1.08689 0.26002 -0.08436 0.25801 0.01829 172 3PY 1.46294 -0.23341 0.19712 0.32602 0.47845 173 3PZ 0.88828 0.35928 0.02393 0.41746 -0.07106 174 4XX 0.03549 0.03442 -0.00468 0.00588 -0.00373 175 4YY -0.02553 0.03233 -0.00041 -0.00909 -0.01491 176 4ZZ 0.04137 -0.01503 -0.00023 -0.01498 -0.02348 177 4XY 0.00391 0.04049 0.03802 0.01126 -0.01192 178 4XZ 0.05202 -0.02572 0.00520 -0.00300 0.00107 179 4YZ 0.00372 0.06000 -0.02309 0.01575 0.01893 180 19 H 1S 0.06352 -0.12202 0.02525 -0.06592 -0.04845 181 2S 0.34039 0.70129 -0.16775 -0.00431 -0.35284 182 20 C 1S -0.01238 0.00012 0.00270 0.00364 -0.00977 183 2S -0.36783 0.44024 0.25133 -0.02819 0.22961 184 2PX 0.15569 0.05044 -0.12747 0.26399 0.12988 185 2PY 0.18761 -0.23986 -0.31017 0.03625 0.10682 186 2PZ 0.10098 0.00428 0.09818 0.02995 -0.12980 187 3S 1.63441 -0.88452 -0.87391 0.44739 -0.04392 188 3PX -0.67310 -0.05176 0.45227 -0.77730 0.07083 189 3PY -0.63403 0.40710 0.54636 -0.21276 0.23125 190 3PZ -0.71470 0.09511 -0.14961 -0.41767 0.45085 191 4XX -0.02218 0.03428 0.01949 -0.00191 -0.03351 192 4YY -0.03246 -0.03977 -0.06013 0.02105 0.08992 193 4ZZ 0.01301 0.06003 0.07198 -0.01722 -0.03761 194 4XY -0.00646 0.03675 -0.02684 -0.01198 -0.01092 195 4XZ -0.01058 0.02340 -0.00606 0.01952 0.00592 196 4YZ -0.00407 0.01701 0.04025 -0.00654 -0.01536 197 21 H 1S 0.02984 -0.20145 -0.25807 0.03119 0.15535 198 2S -0.54808 0.66548 0.82535 -0.16402 -0.18251 199 22 C 1S 0.00090 0.00185 -0.00061 -0.00724 -0.00865 200 2S -0.42837 0.39756 0.01304 0.27426 -0.28283 201 2PX 0.13842 -0.09861 0.06086 0.07294 0.02024 202 2PY -0.24132 -0.12297 -0.00645 0.00811 0.13601 203 2PZ 0.19972 -0.16196 0.02873 0.09426 0.03835 204 3S 1.13139 -0.71743 0.33897 -0.87523 0.93836 205 3PX -1.08720 0.25839 -0.08417 -0.25803 0.01829 206 3PY 1.46256 0.23542 -0.19722 0.32595 -0.47862 207 3PZ -0.88886 0.35783 0.02415 -0.41752 -0.07096 208 4XX -0.03554 0.03436 -0.00469 -0.00589 -0.00373 209 4YY 0.02549 0.03236 -0.00040 0.00908 -0.01491 210 4ZZ -0.04135 -0.01508 -0.00023 0.01499 -0.02348 211 4XY 0.00396 -0.04048 -0.03803 0.01124 0.01192 212 4XZ -0.05198 -0.02580 0.00521 0.00300 0.00107 213 4YZ 0.00379 -0.06000 0.02308 0.01578 -0.01893 214 23 H 1S -0.06339 -0.12209 0.02523 0.06593 -0.04843 215 2S -0.34141 0.70067 -0.16771 0.00421 -0.35278 116 117 118 119 120 V V V V V Eigenvalues -- 1.01503 1.02555 1.03787 1.04650 1.05894 1 1 C 1S -0.01841 -0.00444 0.02443 0.00403 -0.00373 2 2S -0.38377 -0.36240 0.47243 0.00601 0.08775 3 2PX -0.01174 0.00814 -0.01420 -0.22419 -0.02361 4 2PY -0.04830 -0.26721 -0.01647 -0.10679 0.10429 5 2PZ -0.04643 -0.10656 0.10429 0.10377 0.03714 6 3S 1.03596 0.31498 -1.83367 0.12292 -0.04237 7 3PX 0.07757 0.41816 -0.30876 1.53503 0.56456 8 3PY 0.33702 0.64512 0.61950 0.66392 -0.65136 9 3PZ 0.13381 0.65622 -0.56839 0.12296 0.12855 10 4XX 0.01408 -0.06727 0.01806 -0.00525 0.04490 11 4YY -0.03071 0.02374 0.06955 0.03160 -0.02268 12 4ZZ -0.03753 -0.01527 -0.04022 -0.01715 -0.01026 13 4XY -0.00938 0.01893 -0.00550 0.01158 0.09035 14 4XZ -0.01587 -0.08714 0.01082 -0.01804 0.02181 15 4YZ -0.02552 0.02631 -0.00345 0.02683 0.04477 16 2 C 1S -0.00799 0.00602 -0.00220 0.00237 -0.01138 17 2S -0.15271 -0.38415 -0.20130 0.01914 -0.02939 18 2PX 0.17570 -0.13002 0.02316 -0.09036 0.08208 19 2PY -0.05945 -0.05056 0.15588 0.01134 0.14588 20 2PZ -0.01068 -0.09334 -0.01081 -0.13020 -0.01393 21 3S -0.04229 0.12698 0.49158 -0.75610 0.64130 22 3PX -0.48785 0.87783 -0.16664 0.39419 0.39188 23 3PY 0.15442 -0.72557 -0.51298 -1.37470 -0.12056 24 3PZ -0.05541 0.37953 -0.08942 0.66189 0.56100 25 4XX -0.00232 -0.05477 0.01088 0.02878 -0.01991 26 4YY -0.02315 -0.02974 0.00023 -0.01715 -0.00428 27 4ZZ -0.00095 0.03465 -0.03741 -0.01783 0.01974 28 4XY 0.04417 0.04134 0.00387 0.01195 -0.00292 29 4XZ 0.02447 -0.03375 -0.01208 -0.02428 0.00570 30 4YZ -0.06582 0.02304 -0.04740 -0.01725 -0.01024 31 3 C 1S -0.00798 -0.00602 -0.00221 -0.00236 0.01136 32 2S -0.15304 0.38412 -0.20110 -0.01899 0.02937 33 2PX 0.17561 0.13014 0.02337 0.09036 -0.08244 34 2PY 0.05946 -0.05038 -0.15598 0.01143 0.14572 35 2PZ -0.01079 0.09333 -0.01066 0.13018 0.01407 36 3S -0.04189 -0.12754 0.49251 0.75581 -0.64037 37 3PX -0.48706 -0.87824 -0.16747 -0.39425 -0.39149 38 3PY -0.15409 -0.72617 0.51128 -1.37495 -0.11945 39 3PZ -0.05487 -0.37950 -0.08976 -0.66176 -0.56160 40 4XX -0.00239 0.05475 0.01087 -0.02878 0.01991 41 4YY -0.02316 0.02970 0.00027 0.01715 0.00432 42 4ZZ -0.00090 -0.03460 -0.03740 0.01785 -0.01978 43 4XY -0.04421 0.04130 -0.00384 0.01195 -0.00290 44 4XZ 0.02445 0.03378 -0.01202 0.02429 -0.00565 45 4YZ 0.06579 0.02306 0.04741 -0.01729 -0.01028 46 4 C 1S -0.01841 0.00441 0.02443 -0.00404 0.00374 47 2S -0.38406 0.36178 0.47271 -0.00630 -0.08747 48 2PX -0.01169 -0.00812 -0.01406 0.22415 0.02379 49 2PY 0.04852 -0.26719 0.01618 -0.10682 0.10444 50 2PZ -0.04652 0.10646 0.10435 -0.10382 -0.03739 51 3S 1.03593 -0.31297 -1.83405 -0.12165 0.03988 52 3PX 0.07771 -0.41816 -0.31006 -1.53456 -0.56540 53 3PY -0.33735 0.64544 -0.61818 0.66438 -0.65271 54 3PZ 0.13421 -0.65598 -0.56922 -0.12263 -0.12764 55 4XX 0.01404 0.06729 0.01815 0.00524 -0.04502 56 4YY -0.03070 -0.02381 0.06950 -0.03164 0.02273 57 4ZZ -0.03755 0.01525 -0.04021 0.01717 0.01031 58 4XY 0.00935 0.01892 0.00549 0.01157 0.09041 59 4XZ -0.01594 0.08711 0.01089 0.01804 -0.02178 60 4YZ 0.02550 0.02633 0.00346 0.02682 0.04485 61 5 C 1S -0.00299 -0.00995 -0.02253 -0.01023 -0.01711 62 2S -0.13991 0.13397 -0.54729 -0.03846 -0.60427 63 2PX 0.02481 -0.11373 0.00431 -0.02425 0.07415 64 2PY -0.00912 -0.22539 -0.16757 -0.10060 0.04574 65 2PZ -0.07974 -0.04930 -0.06042 -0.01939 0.10992 66 3S -0.13983 0.42597 1.83711 0.80926 0.80182 67 3PX 0.13502 -0.00684 -0.10396 -0.38315 -0.24570 68 3PY -0.08690 0.48078 0.96930 0.54998 0.67742 69 3PZ 0.26484 0.05436 0.11048 -0.70150 -0.47530 70 4XX -0.03554 0.00834 -0.08457 0.03710 -0.03366 71 4YY -0.00448 -0.00853 -0.04068 -0.00695 -0.03355 72 4ZZ 0.01941 0.02104 0.04765 -0.02827 -0.04086 73 4XY 0.02860 -0.03324 -0.03617 -0.00703 0.00331 74 4XZ 0.00380 0.03532 -0.01050 0.00254 -0.08309 75 4YZ 0.02031 -0.02626 -0.02077 -0.01524 0.01318 76 6 C 1S -0.00300 0.00996 -0.02252 0.01025 0.01706 77 2S -0.13984 -0.13382 -0.54771 0.03894 0.60306 78 2PX 0.02471 0.11375 0.00443 0.02422 -0.07399 79 2PY 0.00928 -0.22551 0.16729 -0.10071 0.04603 80 2PZ -0.07977 0.04925 -0.06031 0.01943 -0.11006 81 3S -0.13956 -0.42688 1.83685 -0.81075 -0.79910 82 3PX 0.13525 0.00695 -0.10362 0.38333 0.24579 83 3PY 0.08664 0.48137 -0.96853 0.55061 0.67596 84 3PZ 0.26501 -0.05425 0.11076 0.70146 0.47553 85 4XX -0.03554 -0.00832 -0.08462 -0.03704 0.03366 86 4YY -0.00448 0.00855 -0.04068 0.00699 0.03346 87 4ZZ 0.01942 -0.02105 0.04763 0.02823 0.04081 88 4XY -0.02857 -0.03330 0.03615 -0.00706 0.00343 89 4XZ 0.00382 -0.03532 -0.01057 -0.00253 0.08298 90 4YZ -0.02030 -0.02626 0.02073 -0.01524 0.01305 91 7 H 1S -0.10685 0.16717 -0.12696 -0.13737 0.12225 92 2S 0.00588 -0.05938 -0.20216 0.31798 0.12397 93 8 H 1S -0.10663 -0.16713 -0.12681 0.13746 -0.12241 94 2S 0.00589 0.05951 -0.20237 -0.31781 -0.12459 95 9 H 1S 0.01855 -0.02675 -0.15156 0.04386 -0.15048 96 2S -0.17787 -0.19983 -0.49258 0.02691 -0.01812 97 10 H 1S 0.01849 0.02685 -0.15166 -0.04375 0.15011 98 2S -0.17807 0.19998 -0.49250 -0.02655 0.01732 99 11 O 1S -0.00228 -0.00019 -0.01669 0.00352 -0.00566 100 2S -0.05939 -0.09693 -0.16182 -0.03423 0.02555 101 2PX -0.04940 0.23875 0.10152 -0.16461 0.39005 102 2PY 0.07034 0.18740 -0.22931 0.18123 -0.21296 103 2PZ 0.06917 -0.07066 -0.17624 0.51882 0.21990 104 3S 0.09653 -0.02259 1.00304 -0.17858 0.29544 105 3PX 0.01706 -0.27549 -0.11936 0.43425 -0.49636 106 3PY -0.11681 -0.32632 0.14342 -0.27408 0.25700 107 3PZ -0.12467 0.15732 0.32650 -0.70017 -0.30777 108 4XX -0.00106 -0.00227 -0.06504 0.00443 -0.02774 109 4YY -0.02706 -0.04300 -0.03760 -0.01831 0.01702 110 4ZZ -0.00695 -0.00223 -0.10881 0.02159 -0.01048 111 4XY -0.01031 -0.02671 -0.00123 -0.00790 -0.05160 112 4XZ -0.01025 0.01204 0.06496 -0.00941 0.02232 113 4YZ -0.00797 -0.01246 -0.01162 -0.02905 -0.03552 114 12 O 1S -0.00229 0.00020 -0.01670 -0.00351 0.00563 115 2S -0.05945 0.09700 -0.16174 0.03433 -0.02584 116 2PX -0.04918 -0.23885 0.10163 0.16463 -0.39041 117 2PY -0.07045 0.18719 0.22967 0.18109 -0.21289 118 2PZ 0.06906 0.07084 -0.17642 -0.51878 -0.21882 119 3S 0.09652 0.02191 1.00341 0.17794 -0.29360 120 3PX 0.01678 0.27562 -0.11966 -0.43431 0.49685 121 3PY 0.11701 -0.32613 -0.14393 -0.27398 0.25725 122 3PZ -0.12449 -0.15763 0.32664 0.70005 0.30618 123 4XX -0.00107 0.00231 -0.06506 -0.00438 0.02760 124 4YY -0.02709 0.04301 -0.03756 0.01834 -0.01706 125 4ZZ -0.00694 0.00230 -0.10883 -0.02153 0.01036 126 4XY 0.01033 -0.02670 0.00123 -0.00790 -0.05159 127 4XZ -0.01024 -0.01210 0.06497 0.00936 -0.02223 128 4YZ 0.00798 -0.01246 0.01160 -0.02906 -0.03542 129 13 C 1S -0.01199 -0.00002 0.02226 -0.00001 0.00001 130 2S -0.58155 -0.00027 -0.15394 0.00015 -0.00053 131 2PX -0.20191 0.00005 -0.39675 0.00014 -0.00021 132 2PY 0.00005 -0.10293 -0.00002 -0.02930 0.00709 133 2PZ -0.42039 -0.00016 -0.12210 0.00010 -0.00035 134 3S 2.60903 0.00132 -0.07089 -0.00036 0.00148 135 3PX 0.69841 0.00001 0.91517 -0.00032 0.00076 136 3PY -0.00008 0.39440 0.00022 0.29712 -0.12846 137 3PZ 0.49324 0.00024 0.15711 -0.00014 0.00077 138 4XX 0.02189 -0.00002 0.08105 -0.00003 0.00010 139 4YY -0.01663 0.00000 -0.04289 0.00002 -0.00008 140 4ZZ -0.07115 -0.00002 -0.03240 0.00002 -0.00006 141 4XY 0.00002 -0.02118 -0.00001 0.00094 -0.00610 142 4XZ -0.01906 0.00000 -0.00987 -0.00001 0.00011 143 4YZ -0.00002 0.01555 -0.00001 -0.02234 -0.00300 144 14 H 1S 0.28362 -0.00001 0.43387 -0.00020 0.00057 145 2S -1.34976 -0.00029 -1.14728 0.00060 -0.00200 146 15 H 1S 0.13542 -0.00002 0.18101 -0.00008 0.00021 147 2S -0.59567 -0.00037 0.13214 0.00005 -0.00037 148 16 C 1S -0.00081 0.01691 0.00583 -0.00537 -0.00335 149 2S -0.24663 0.51357 -0.13853 0.08910 0.02272 150 2PX 0.18381 -0.08197 -0.17704 0.08070 0.03953 151 2PY -0.04810 0.02373 -0.10370 0.05622 0.00753 152 2PZ 0.05426 -0.05803 -0.07304 0.04939 -0.06237 153 3S 1.11088 -2.22235 0.15656 0.34235 -0.09525 154 3PX -1.01145 0.76904 0.40426 -0.55008 0.05252 155 3PY 0.70345 0.12441 0.07399 -0.35380 -0.22796 156 3PZ -0.59480 0.40850 0.53439 -0.47595 0.16096 157 4XX 0.01642 -0.06139 -0.02804 0.02139 -0.03135 158 4YY -0.06942 0.06959 -0.00359 0.00186 0.02753 159 4ZZ 0.03362 0.04302 0.01870 -0.00836 0.00025 160 4XY 0.01056 0.01131 0.00904 -0.01383 -0.01046 161 4XZ 0.00182 0.00048 -0.01358 0.01935 -0.00709 162 4YZ -0.00841 0.03852 0.03196 -0.00956 0.01610 163 17 H 1S -0.26338 0.16825 0.07880 -0.03500 0.15033 164 2S -0.18936 -0.01136 -0.28816 0.31937 -0.02901 165 18 C 1S 0.02046 0.00593 -0.00504 0.00215 -0.00275 166 2S 0.65630 -0.13868 -0.09238 0.02873 -0.16335 167 2PX 0.12898 -0.08135 0.05273 -0.01302 -0.04552 168 2PY 0.20508 -0.08043 -0.06675 0.03229 0.00868 169 2PZ -0.05164 -0.13977 0.01363 0.06461 -0.00673 170 3S -2.30338 0.78999 0.66006 -0.67605 0.31837 171 3PX -0.26669 0.85908 0.08098 -0.54094 0.15331 172 3PY -1.14097 0.75120 0.22350 -0.06152 0.14185 173 3PZ 0.05931 1.03632 0.11719 -0.57898 0.05140 174 4XX 0.04151 0.04963 0.04102 -0.00731 0.00037 175 4YY 0.05226 -0.01392 -0.01030 0.00530 -0.00527 176 4ZZ -0.00657 -0.03450 -0.04107 -0.00164 -0.01397 177 4XY -0.04404 -0.01482 -0.00368 0.01201 -0.00209 178 4XZ 0.03016 0.02009 -0.00242 -0.02143 -0.01557 179 4YZ -0.04919 -0.00608 0.02983 0.01007 -0.00105 180 19 H 1S 0.27924 0.05808 0.00096 -0.11543 -0.03389 181 2S 0.51164 0.13853 -0.09544 -0.13296 -0.02478 182 20 C 1S -0.00080 -0.01691 0.00582 0.00537 0.00336 183 2S -0.24630 -0.51377 -0.13892 -0.08902 -0.02161 184 2PX 0.18376 0.08225 -0.17701 -0.08058 -0.03969 185 2PY 0.04803 0.02373 0.10370 0.05615 0.00719 186 2PZ 0.05418 0.05812 -0.07309 -0.04935 0.06231 187 3S 1.10913 2.22341 0.15766 -0.34239 0.09135 188 3PX -1.01079 -0.77023 0.40414 0.54977 -0.05136 189 3PY -0.70326 0.12388 -0.07366 -0.35366 -0.22698 190 3PZ -0.59420 -0.40935 0.53451 0.47570 -0.16023 191 4XX 0.01635 0.06142 -0.02804 -0.02137 0.03136 192 4YY -0.06937 -0.06964 -0.00362 -0.00186 -0.02747 193 4ZZ 0.03366 -0.04302 0.01868 0.00834 -0.00021 194 4XY -0.01060 0.01128 -0.00903 -0.01380 -0.01060 195 4XZ 0.00180 -0.00048 -0.01361 -0.01933 0.00704 196 4YZ 0.00839 0.03855 -0.03195 -0.00954 0.01618 197 21 H 1S -0.26319 -0.16848 0.07887 0.03500 -0.15056 198 2S -0.18934 0.01126 -0.28822 -0.31917 0.03050 199 22 C 1S 0.02047 -0.00591 -0.00504 -0.00215 0.00269 200 2S 0.65611 0.13926 -0.09239 -0.02864 0.16205 201 2PX 0.12887 0.08142 0.05276 0.01298 0.04540 202 2PY -0.20500 -0.08063 0.06672 0.03226 0.00882 203 2PZ -0.05178 0.13974 0.01362 -0.06462 0.00674 204 3S -2.30265 -0.79241 0.65985 0.67563 -0.31448 205 3PX -0.26562 -0.85935 0.08092 0.54086 -0.15240 206 3PY 1.14019 0.75233 -0.22338 -0.06149 0.14084 207 3PZ 0.06028 -1.03644 0.11706 0.57885 -0.05088 208 4XX 0.04155 -0.04964 0.04099 0.00728 -0.00042 209 4YY 0.05224 0.01397 -0.01031 -0.00528 0.00512 210 4ZZ -0.00660 0.03453 -0.04105 0.00166 0.01401 211 4XY 0.04406 -0.01478 0.00367 0.01201 -0.00217 212 4XZ 0.03018 -0.02006 -0.00243 0.02143 0.01553 213 4YZ 0.04919 -0.00600 -0.02982 0.01007 -0.00105 214 23 H 1S 0.27935 -0.05785 0.00100 0.11540 0.03380 215 2S 0.51175 -0.13809 -0.09544 0.13301 0.02427 121 122 123 124 125 V V V V V Eigenvalues -- 1.06134 1.09491 1.11592 1.14932 1.16927 1 1 C 1S -0.00003 -0.01050 -0.00035 0.00877 0.00188 2 2S -0.03581 -0.36391 -0.02465 0.28779 0.03090 3 2PX -0.05361 0.13072 -0.25316 -0.08013 0.16095 4 2PY 0.04662 -0.13056 -0.00380 0.05964 0.00276 5 2PZ 0.12526 0.12646 -0.12562 0.04749 0.20534 6 3S 0.63279 -0.16594 0.35391 -0.74887 -0.14027 7 3PX 0.12331 -1.52477 1.64479 0.84290 -1.96199 8 3PY -0.40332 -0.84707 0.11518 0.16352 -0.12457 9 3PZ -0.56362 -1.68679 0.99959 0.33543 -1.71037 10 4XX 0.04805 0.03497 0.00663 0.05049 -0.01105 11 4YY -0.01088 -0.05596 0.00009 0.01807 -0.01353 12 4ZZ -0.02321 -0.03946 -0.00351 -0.04374 0.02094 13 4XY 0.01623 -0.02976 -0.07822 -0.00239 -0.01172 14 4XZ -0.00801 -0.08647 -0.00290 0.02249 0.03091 15 4YZ 0.02968 0.01464 -0.05149 0.01072 0.05478 16 2 C 1S 0.00525 -0.00746 0.00129 -0.00283 0.00293 17 2S -0.01219 0.03510 -0.05160 0.12439 0.01436 18 2PX 0.14331 0.11204 -0.06544 -0.16249 -0.12785 19 2PY -0.04793 -0.09650 -0.05231 0.14379 -0.20197 20 2PZ -0.06329 -0.05496 -0.04355 0.06160 -0.09638 21 3S -0.40137 0.84960 0.92585 -0.18311 -1.85081 22 3PX -0.21206 -0.55733 0.37951 0.69518 -0.20650 23 3PY 0.39285 2.54083 -0.25539 -1.07976 1.37226 24 3PZ 0.22514 0.77027 0.22413 0.20074 0.18465 25 4XX -0.00580 -0.08731 0.02612 -0.03673 -0.07192 26 4YY -0.01367 0.03089 -0.04041 -0.00294 -0.03852 27 4ZZ 0.01659 0.06153 0.02431 0.04197 0.09932 28 4XY 0.00341 0.03219 -0.03104 -0.00938 -0.06012 29 4XZ -0.01972 0.04621 0.01141 0.05106 0.05213 30 4YZ -0.01741 0.02533 -0.00925 0.00534 0.14354 31 3 C 1S 0.00528 0.00746 0.00130 0.00284 0.00291 32 2S -0.01207 -0.03512 -0.05158 -0.12445 0.01457 33 2PX 0.14302 -0.11209 -0.06538 0.16242 -0.12801 34 2PY 0.04827 -0.09643 0.05235 0.14408 0.20162 35 2PZ -0.06326 0.05491 -0.04358 -0.06172 -0.09638 36 3S -0.40362 -0.84984 0.92574 0.18043 -1.85177 37 3PX -0.21283 0.55759 0.37920 -0.69573 -0.20495 38 3PY -0.39215 2.54051 0.25481 -1.08176 -1.36896 39 3PZ 0.22347 -0.77012 0.22419 -0.20051 0.18562 40 4XX -0.00571 0.08728 0.02613 0.03662 -0.07199 41 4YY -0.01367 -0.03091 -0.04041 0.00288 -0.03853 42 4ZZ 0.01652 -0.06146 0.02430 -0.04181 0.09941 43 4XY -0.00341 0.03223 0.03102 -0.00928 0.06012 44 4XZ -0.01975 -0.04618 0.01140 -0.05101 0.05219 45 4YZ 0.01739 0.02528 0.00925 0.00516 -0.14362 46 4 C 1S -0.00001 0.01051 -0.00036 -0.00877 0.00187 47 2S -0.03593 0.36403 -0.02481 -0.28767 0.03064 48 2PX -0.05362 -0.13070 -0.25312 0.08043 0.16086 49 2PY -0.04637 -0.13053 0.00385 0.05962 -0.00270 50 2PZ 0.12514 -0.12645 -0.12561 -0.04715 0.20525 51 3S 0.63295 0.16530 0.35434 0.74831 -0.14125 52 3PX 0.12249 1.52419 1.64436 -0.84607 -1.95988 53 3PY 0.40120 -0.84721 -0.11523 0.16403 0.12462 54 3PZ -0.56345 1.68650 0.99925 -0.33820 -1.70906 55 4XX 0.04792 -0.03496 0.00663 -0.05048 -0.01103 56 4YY -0.01079 0.05597 0.00007 -0.01809 -0.01356 57 4ZZ -0.02317 0.03944 -0.00350 0.04375 0.02092 58 4XY -0.01600 -0.02973 0.07823 -0.00239 0.01170 59 4XZ -0.00805 0.08647 -0.00291 -0.02245 0.03086 60 4YZ -0.02956 0.01464 0.05149 0.01065 -0.05485 61 5 C 1S 0.01184 0.00115 0.00938 0.00190 -0.01578 62 2S 0.31780 -0.18907 0.28613 0.02493 -0.11259 63 2PX -0.05699 -0.08524 -0.08039 0.05229 -0.13483 64 2PY 0.07358 0.09661 -0.08457 0.01421 -0.09796 65 2PZ 0.03393 -0.04466 -0.02543 0.05092 -0.11650 66 3S -0.53174 0.15034 -1.41417 0.07821 2.18126 67 3PX -0.05439 1.94703 0.45276 -0.65409 -0.06740 68 3PY -0.29516 -1.36221 -0.26203 0.12769 1.23784 69 3PZ -0.05583 1.24287 0.35333 -0.67969 -0.01208 70 4XX -0.01517 -0.00838 -0.04075 0.03388 -0.00978 71 4YY 0.02349 0.01000 0.05251 -0.00102 0.01558 72 4ZZ 0.02899 -0.03617 -0.00503 -0.02636 -0.01918 73 4XY 0.03199 -0.03630 0.02163 0.01926 -0.06832 74 4XZ 0.03671 -0.03636 -0.02135 -0.00150 -0.01332 75 4YZ -0.04453 -0.01951 0.02212 0.01889 -0.04130 76 6 C 1S 0.01189 -0.00117 0.00938 -0.00193 -0.01580 77 2S 0.31946 0.18878 0.28609 -0.02531 -0.11282 78 2PX -0.05717 0.08526 -0.08039 -0.05242 -0.13485 79 2PY -0.07341 0.09667 0.08457 0.01430 0.09802 80 2PZ 0.03363 0.04462 -0.02546 -0.05108 -0.11652 81 3S -0.53366 -0.14923 -1.41410 -0.07450 2.18199 82 3PX -0.05437 -1.94725 0.45312 0.65370 -0.06755 83 3PY 0.29661 -1.36255 0.26219 0.12588 -1.23942 84 3PZ -0.05500 -1.24291 0.35360 0.67950 -0.01224 85 4XX -0.01508 0.00834 -0.04077 -0.03390 -0.00978 86 4YY 0.02358 -0.01001 0.05251 0.00101 0.01555 87 4ZZ 0.02910 0.03619 -0.00503 0.02637 -0.01918 88 4XY -0.03199 -0.03629 -0.02161 0.01935 0.06836 89 4XZ 0.03695 0.03634 -0.02136 0.00149 -0.01335 90 4YZ 0.04456 -0.01949 -0.02210 0.01895 0.04132 91 7 H 1S 0.05181 0.38646 0.05297 0.14220 0.23708 92 2S 0.21787 0.38487 0.02367 -0.22609 0.24163 93 8 H 1S 0.05133 -0.38637 0.05298 -0.14188 0.23742 94 2S 0.21751 -0.38487 0.02379 0.22640 0.24124 95 9 H 1S 0.09697 -0.33585 -0.04815 0.17914 -0.22388 96 2S 0.18775 -0.49670 0.00396 0.28451 -0.40014 97 10 H 1S 0.09750 0.33572 -0.04823 -0.17942 -0.22415 98 2S 0.18795 0.49651 0.00385 -0.28502 -0.40044 99 11 O 1S 0.00790 -0.01492 0.00180 0.00680 -0.00032 100 2S 0.08030 -0.06040 0.05470 0.07350 -0.03305 101 2PX 0.14526 -0.26465 0.48043 -0.05250 0.06230 102 2PY -0.02314 -0.11828 -0.07644 0.02693 0.01606 103 2PZ -0.44129 0.07602 0.23116 0.01916 -0.09720 104 3S -0.51356 0.62462 -0.15248 -0.37130 0.05162 105 3PX -0.18477 0.18706 -0.97649 0.19674 0.21475 106 3PY 0.13283 0.03268 0.15684 0.03237 -0.04209 107 3PZ 0.67836 -0.32414 -0.51549 -0.00820 0.43253 108 4XX 0.03814 -0.04186 -0.00284 0.01821 -0.00481 109 4YY 0.01725 -0.03782 0.01833 0.01728 -0.00593 110 4ZZ 0.02718 -0.04127 0.02169 0.04762 -0.00914 111 4XY 0.00068 0.04500 -0.07099 0.00341 -0.00100 112 4XZ -0.02050 0.04140 -0.00391 -0.02636 0.01420 113 4YZ 0.03657 -0.01527 -0.04187 0.00359 0.02990 114 12 O 1S 0.00792 0.01491 0.00180 -0.00680 -0.00032 115 2S 0.08025 0.06038 0.05468 -0.07356 -0.03286 116 2PX 0.14425 0.26473 0.48039 0.05249 0.06227 117 2PY 0.02247 -0.11831 0.07641 0.02685 -0.01600 118 2PZ -0.44182 -0.07593 0.23120 -0.01937 -0.09706 119 3S -0.51458 -0.62445 -0.15227 0.37132 0.05113 120 3PX -0.18341 -0.18713 -0.97650 -0.19622 0.21502 121 3PY -0.13204 0.03273 -0.15672 0.03250 0.04189 122 3PZ 0.67918 0.32406 -0.51559 0.00896 0.43243 123 4XX 0.03823 0.04186 -0.00284 -0.01820 -0.00479 124 4YY 0.01722 0.03782 0.01831 -0.01729 -0.00587 125 4ZZ 0.02723 0.04125 0.02167 -0.04764 -0.00910 126 4XY -0.00080 0.04502 0.07098 0.00340 0.00101 127 4XZ -0.02059 -0.04139 -0.00390 0.02638 0.01418 128 4YZ -0.03666 -0.01525 0.04188 0.00355 -0.02984 129 13 C 1S -0.00570 -0.00001 -0.01513 -0.00004 -0.05525 130 2S 0.28604 -0.00031 -0.24836 -0.00070 -0.98337 131 2PX 0.07666 -0.00004 -0.01342 -0.00006 -0.07346 132 2PY 0.00002 0.00750 0.00001 0.01785 -0.00012 133 2PZ 0.20423 -0.00011 0.07804 -0.00013 -0.14066 134 3S -0.80397 0.00114 0.70276 0.00288 4.47903 135 3PX -0.39783 -0.00002 -0.20724 -0.00007 -0.27209 136 3PY -0.00028 -0.56217 0.00011 0.55127 -0.00001 137 3PZ -0.48600 0.00015 -0.28439 -0.00010 -0.47823 138 4XX -0.05907 0.00000 -0.01783 -0.00006 -0.08473 139 4YY 0.04999 -0.00001 0.00169 0.00001 0.02886 140 4ZZ 0.03527 -0.00003 -0.01923 -0.00003 -0.04486 141 4XY 0.00000 -0.02956 -0.00001 -0.08803 0.00009 142 4XZ -0.07764 0.00003 -0.01582 0.00004 0.05957 143 4YZ 0.00000 0.04805 0.00000 0.07106 -0.00006 144 14 H 1S -0.32521 0.00010 -0.09595 -0.00006 -0.18907 145 2S 1.15502 -0.00047 0.21405 -0.00051 -0.48483 146 15 H 1S -0.13179 -0.00004 -0.10733 -0.00015 -0.22997 147 2S 0.22601 -0.00021 -0.00528 -0.00035 -0.40090 148 16 C 1S -0.00460 -0.01312 -0.00233 0.00366 0.01785 149 2S -0.44547 -0.16923 -0.18745 -0.18464 0.42738 150 2PX 0.03087 -0.13508 -0.01403 0.17810 0.06615 151 2PY -0.16341 0.08580 -0.07049 0.23436 -0.08479 152 2PZ 0.01034 -0.02702 0.00140 0.16892 -0.05094 153 3S 1.47720 -0.38399 0.23881 -0.98617 -1.98073 154 3PX -0.38102 0.80881 0.00814 -0.30593 -0.06271 155 3PY 0.46472 -0.67679 0.38939 -0.65704 1.45523 156 3PZ -0.20036 0.43440 -0.12063 -0.54788 -0.44680 157 4XX -0.00903 -0.03867 -0.02800 -0.03421 0.03757 158 4YY -0.02007 -0.02966 -0.00336 0.01756 -0.00053 159 4ZZ -0.01742 0.04172 -0.00056 0.00083 -0.02340 160 4XY -0.04228 0.03056 -0.00669 0.06929 0.03693 161 4XZ 0.01758 -0.05823 0.00695 -0.10671 0.03567 162 4YZ 0.03157 -0.00919 0.01856 0.01196 -0.06732 163 17 H 1S 0.09535 0.10793 0.07316 0.23509 -0.10345 164 2S -0.65032 0.30524 -0.35476 0.41781 -0.28124 165 18 C 1S 0.01831 -0.01636 0.00049 0.00700 -0.00416 166 2S 0.45513 -0.49666 0.00702 0.28403 -0.26538 167 2PX 0.05665 -0.04792 0.01404 -0.07109 0.01976 168 2PY 0.04115 0.00119 0.01185 -0.01780 0.05272 169 2PZ 0.00333 -0.09589 0.02639 -0.16034 -0.00454 170 3S -1.32897 1.66788 -0.07186 -1.16247 0.55329 171 3PX -0.31531 0.65174 -0.02822 1.27764 0.41373 172 3PY -0.36902 0.10955 -0.09076 -0.17274 -0.44305 173 3PZ -0.17096 0.67714 -0.05797 1.55166 0.33848 174 4XX 0.02113 -0.01910 -0.00444 0.00381 -0.06284 175 4YY 0.05641 -0.01952 0.00327 0.00755 -0.03760 176 4ZZ -0.02016 -0.02078 0.00484 0.03377 0.08005 177 4XY -0.02960 -0.00357 0.01479 -0.08065 0.05396 178 4XZ 0.01628 -0.02172 0.01093 0.00981 0.03993 179 4YZ -0.00090 -0.00781 -0.03662 -0.06896 -0.07654 180 19 H 1S 0.04849 0.04727 0.00424 0.59092 0.18014 181 2S 0.16550 0.04250 -0.02358 0.78225 0.08738 182 20 C 1S -0.00459 0.01313 -0.00234 -0.00364 0.01784 183 2S -0.44549 0.16938 -0.18741 0.18506 0.42676 184 2PX 0.03087 0.13510 -0.01407 -0.17798 0.06636 185 2PY 0.16338 0.08578 0.07049 0.23449 0.08461 186 2PZ 0.01053 0.02701 0.00136 -0.16901 -0.05065 187 3S 1.47765 0.38324 0.23890 0.98425 -1.98187 188 3PX -0.38171 -0.80882 0.00824 0.30561 -0.06237 189 3PY -0.46518 -0.67715 -0.38927 -0.65862 -1.45616 190 3PZ -0.20101 -0.43450 -0.12045 0.54740 -0.44704 191 4XX -0.00893 0.03868 -0.02799 0.03428 0.03752 192 4YY -0.02015 0.02965 -0.00338 -0.01758 -0.00061 193 4ZZ -0.01743 -0.04171 -0.00054 -0.00088 -0.02335 194 4XY 0.04225 0.03053 0.00671 0.06923 -0.03709 195 4XZ 0.01761 0.05822 0.00696 0.10674 0.03550 196 4YZ -0.03153 -0.00916 -0.01856 0.01205 0.06738 197 21 H 1S 0.09491 -0.10804 0.07310 -0.23518 -0.10370 198 2S -0.65009 -0.30521 -0.35464 -0.41818 -0.28139 199 22 C 1S 0.01832 0.01635 0.00048 -0.00700 -0.00415 200 2S 0.45571 0.49646 0.00685 -0.28425 -0.26479 201 2PX 0.05678 0.04793 0.01404 0.07117 0.01970 202 2PY -0.04113 0.00120 -0.01186 -0.01782 -0.05263 203 2PZ 0.00340 0.09594 0.02641 0.16034 -0.00481 204 3S -1.33061 -1.66741 -0.07134 1.16287 0.55303 205 3PX -0.31597 -0.65160 -0.02841 -1.27740 0.41664 206 3PY 0.36943 0.10962 0.09069 -0.17226 0.44447 207 3PZ -0.17145 -0.67708 -0.05824 -1.55139 0.34189 208 4XX 0.02114 0.01907 -0.00445 -0.00393 -0.06284 209 4YY 0.05642 0.01950 0.00327 -0.00756 -0.03756 210 4ZZ -0.02012 0.02081 0.00483 -0.03365 0.08011 211 4XY 0.02960 -0.00359 -0.01481 -0.08074 -0.05382 212 4XZ 0.01631 0.02173 0.01093 -0.00976 0.04001 213 4YZ 0.00089 -0.00778 0.03661 -0.06886 0.07668 214 23 H 1S 0.04858 -0.04722 0.00411 -0.59072 0.18142 215 2S 0.16552 -0.04259 -0.02376 -0.78225 0.08911 126 127 128 129 130 V V V V V Eigenvalues -- 1.20945 1.22202 1.22414 1.23076 1.27283 1 1 C 1S 0.00918 -0.01383 -0.00485 -0.00148 0.01502 2 2S 0.33022 -0.46454 -0.05463 -0.10107 0.42531 3 2PX 0.15426 -0.03319 0.13426 0.38691 -0.11637 4 2PY 0.11930 -0.10231 -0.01826 0.03043 0.12912 5 2PZ 0.20321 0.02519 0.04202 0.20694 -0.05639 6 3S 0.30906 1.92049 0.43122 -0.21228 -1.94253 7 3PX -2.13732 0.19303 -1.38613 -3.02204 1.36612 8 3PY -0.21462 1.29197 -0.19342 -0.12024 -0.89067 9 3PZ -1.75769 0.10173 -0.92095 -2.14238 0.92816 10 4XX 0.06024 -0.23280 -0.14785 0.01603 -0.04588 11 4YY 0.01578 -0.00368 0.01970 -0.03729 -0.02679 12 4ZZ -0.04574 0.19495 0.14062 0.00601 0.09683 13 4XY -0.00209 -0.02793 0.00943 0.00935 -0.01195 14 4XZ 0.03405 0.07463 0.00938 -0.02710 0.10779 15 4YZ -0.02360 0.00523 -0.03030 0.09414 -0.01198 16 2 C 1S 0.00260 0.00894 0.02271 -0.00155 -0.02205 17 2S -0.12618 0.34228 0.04177 0.00079 -0.23605 18 2PX 0.05421 0.00226 0.06716 0.08275 0.08481 19 2PY -0.13639 0.16081 -0.10792 0.06633 -0.01797 20 2PZ 0.03101 0.06145 -0.14944 -0.09446 0.11731 21 3S 0.90202 -0.68561 -1.67893 -0.98866 2.19813 22 3PX -1.05989 -0.56666 -0.21520 -1.10248 0.47019 23 3PY 3.02105 -0.48754 1.03822 1.60122 -0.70830 24 3PZ -0.50214 -0.42824 0.09999 0.02800 0.10121 25 4XX -0.01932 0.11261 0.10818 -0.07261 0.01471 26 4YY 0.01019 0.06732 -0.05457 0.00728 0.00565 27 4ZZ 0.00274 -0.17260 -0.00900 0.04664 -0.04610 28 4XY 0.01081 -0.04629 -0.00579 0.01905 -0.15329 29 4XZ 0.01135 -0.05029 -0.05289 -0.00591 -0.02045 30 4YZ -0.03876 0.09274 0.14726 0.03917 0.08363 31 3 C 1S -0.00258 0.00894 0.02272 0.00156 -0.02205 32 2S 0.12610 0.34227 0.04170 -0.00097 -0.23581 33 2PX -0.05403 0.00217 0.06724 -0.08270 0.08483 34 2PY -0.13639 -0.16085 0.10800 0.06659 0.01789 35 2PZ -0.03110 0.06147 -0.14946 0.09430 0.11730 36 3S -0.90171 -0.68495 -1.67891 0.98773 2.19681 37 3PX 1.06057 -0.56488 -0.21707 1.10293 0.46983 38 3PY 3.02089 0.49077 -1.04273 1.59972 0.70855 39 3PZ 0.50236 -0.42769 0.09943 -0.02752 0.10120 40 4XX 0.01946 0.11270 0.10811 0.07258 0.01471 41 4YY -0.01025 0.06730 -0.05455 -0.00738 0.00563 42 4ZZ -0.00275 -0.17264 -0.00896 -0.04648 -0.04607 43 4XY 0.01072 0.04633 0.00574 0.01909 0.15329 44 4XZ -0.01144 -0.05032 -0.05288 0.00592 -0.02043 45 4YZ -0.03870 -0.09273 -0.14725 0.03904 -0.08365 46 4 C 1S -0.00917 -0.01383 -0.00484 0.00149 0.01502 47 2S -0.32991 -0.46453 -0.05438 0.10147 0.42519 48 2PX -0.15427 -0.03359 0.13476 -0.38674 -0.11626 49 2PY 0.11929 0.10235 0.01810 0.03035 -0.12907 50 2PZ -0.20338 0.02492 0.04241 -0.20691 -0.05638 51 3S -0.30971 1.92001 0.43157 0.21082 -1.94281 52 3PX 2.13757 0.19686 -1.39081 3.02051 1.36523 53 3PY -0.21378 -1.29197 0.19390 -0.11906 0.89061 54 3PZ 1.75834 0.10456 -0.92452 2.14144 0.92763 55 4XX -0.06024 -0.23284 -0.14778 -0.01599 -0.04587 56 4YY -0.01572 -0.00367 0.01969 0.03730 -0.02680 57 4ZZ 0.04572 0.19499 0.14058 -0.00600 0.09682 58 4XY -0.00212 0.02795 -0.00943 0.00933 0.01195 59 4XZ -0.03413 0.07464 0.00939 0.02709 0.10776 60 4YZ -0.02347 -0.00520 0.03025 0.09415 0.01193 61 5 C 1S 0.01895 0.01425 -0.01091 0.02986 -0.00151 62 2S 0.28169 0.28337 -0.08242 0.76883 -0.23786 63 2PX 0.09065 -0.02831 -0.03197 0.01586 0.08255 64 2PY 0.02276 -0.11005 -0.02901 -0.12474 0.18339 65 2PZ 0.08967 0.04270 -0.02537 0.01211 0.06831 66 3S -1.26514 -1.03144 1.21202 -3.64320 -0.57731 67 3PX -0.25459 0.53148 -0.13733 0.52653 -0.44616 68 3PY -1.76288 0.14228 0.63145 -0.93890 -1.09470 69 3PZ -0.28706 0.36656 -0.11996 0.53097 -0.31738 70 4XX 0.05262 0.08144 0.04717 0.01367 0.08501 71 4YY 0.01055 0.04229 -0.00876 0.00071 -0.03827 72 4ZZ -0.03503 -0.12836 -0.03488 0.04134 -0.05098 73 4XY 0.05771 -0.12928 -0.10638 0.04001 0.00735 74 4XZ 0.02505 -0.03853 -0.04903 0.04086 0.02890 75 4YZ 0.04538 0.16877 0.10340 0.04289 0.04150 76 6 C 1S -0.01896 0.01422 -0.01087 -0.02988 -0.00149 77 2S -0.28192 0.28266 -0.08154 -0.76917 -0.23748 78 2PX -0.09051 -0.02833 -0.03184 -0.01589 0.08249 79 2PY 0.02264 0.10997 0.02909 -0.12482 -0.18334 80 2PZ -0.08961 0.04266 -0.02525 -0.01217 0.06827 81 3S 1.26509 -1.02842 1.20785 3.64531 -0.57913 82 3PX 0.25395 0.53105 -0.13744 -0.52725 -0.44540 83 3PY -1.76231 -0.14452 -0.62882 -0.93926 1.09454 84 3PZ 0.28661 0.36616 -0.11999 -0.53147 -0.31678 85 4XX -0.05264 0.08140 0.04724 -0.01368 0.08502 86 4YY -0.01062 0.04228 -0.00875 -0.00077 -0.03826 87 4ZZ 0.03514 -0.12837 -0.03490 -0.04128 -0.05097 88 4XY 0.05768 0.12932 0.10628 0.04002 -0.00735 89 4XZ -0.02507 -0.03859 -0.04898 -0.04087 0.02891 90 4YZ 0.04533 -0.16871 -0.10348 0.04294 -0.04151 91 7 H 1S 0.02678 -0.18753 0.20073 0.13602 -0.07964 92 2S 0.22556 -0.09152 0.29100 0.09328 -0.30892 93 8 H 1S -0.02662 -0.18764 0.20091 -0.13567 -0.07961 94 2S -0.22540 -0.09170 0.29136 -0.09298 -0.30899 95 9 H 1S 0.41955 -0.05883 -0.13142 0.24405 0.27717 96 2S 0.58832 -0.11980 -0.10555 0.34626 0.35809 97 10 H 1S -0.41946 -0.05923 -0.13075 -0.24408 0.27709 98 2S -0.58792 -0.12036 -0.10458 -0.34625 0.35797 99 11 O 1S 0.00097 -0.00475 0.00746 0.00444 -0.00780 100 2S -0.05422 0.15073 0.06017 0.07751 -0.28651 101 2PX -0.02719 -0.02524 -0.01291 0.14182 -0.00331 102 2PY 0.04717 -0.18968 0.03074 0.01864 0.14508 103 2PZ -0.01457 -0.05490 0.04357 0.14675 -0.04091 104 3S 0.14675 0.03190 -0.31557 -0.22495 0.48513 105 3PX -0.22808 -0.01907 0.25445 -0.70322 -0.20698 106 3PY -0.07917 0.28292 0.04994 0.08953 -0.36899 107 3PZ -0.20375 0.08892 0.06136 -0.61951 -0.09808 108 4XX -0.01108 -0.03474 -0.01463 -0.00904 -0.07531 109 4YY -0.01760 0.03551 0.01765 0.02557 -0.09259 110 4ZZ 0.01202 0.07291 0.06180 0.03762 -0.03441 111 4XY 0.00880 0.00392 0.02351 -0.04241 -0.00648 112 4XZ 0.00268 0.02263 -0.02366 -0.01599 0.03623 113 4YZ 0.02043 0.01933 -0.00298 -0.08831 -0.01782 114 12 O 1S -0.00095 -0.00476 0.00747 -0.00444 -0.00780 115 2S 0.05438 0.15074 0.06016 -0.07762 -0.28647 116 2PX 0.02712 -0.02532 -0.01281 -0.14179 -0.00324 117 2PY 0.04706 0.18974 -0.03079 0.01847 -0.14506 118 2PZ 0.01476 -0.05499 0.04368 -0.14670 -0.04086 119 3S -0.14755 0.03193 -0.31550 0.22470 0.48502 120 3PX 0.22818 -0.01837 0.25361 0.70348 -0.20725 121 3PY -0.07925 -0.28295 -0.04993 0.08970 0.36895 122 3PZ 0.20329 0.08950 0.06064 0.61956 -0.09828 123 4XX 0.01112 -0.03472 -0.01465 0.00902 -0.07531 124 4YY 0.01766 0.03551 0.01766 -0.02560 -0.09257 125 4ZZ -0.01196 0.07288 0.06183 -0.03761 -0.03439 126 4XY 0.00878 -0.00394 -0.02347 -0.04243 0.00651 127 4XZ -0.00274 0.02264 -0.02366 0.01595 0.03623 128 4YZ 0.02051 -0.01937 0.00303 -0.08830 0.01786 129 13 C 1S 0.00003 0.00212 0.00233 -0.00002 -0.02966 130 2S 0.00052 0.08980 -0.02032 -0.00032 -0.58576 131 2PX 0.00023 -0.12540 0.29732 0.00016 -0.08963 132 2PY -0.13643 0.00000 0.00001 0.11025 -0.00002 133 2PZ 0.00004 0.05163 -0.04977 -0.00007 -0.00015 134 3S -0.00353 0.24834 -1.29605 0.00072 1.94317 135 3PX -0.00069 0.73363 -1.35304 -0.00102 0.12839 136 3PY 0.17226 -0.00010 0.00010 -0.58466 0.00012 137 3PZ 0.00110 -0.61621 0.90983 0.00032 -0.49837 138 4XX 0.00012 -0.02731 0.10614 0.00003 -0.03901 139 4YY -0.00007 0.06039 -0.01898 0.00001 0.12612 140 4ZZ -0.00002 -0.01933 -0.12521 -0.00009 -0.15256 141 4XY -0.02773 -0.00002 0.00001 -0.00206 -0.00002 142 4XZ 0.00001 -0.06389 0.03180 0.00003 -0.09183 143 4YZ 0.01305 0.00002 -0.00001 -0.00469 0.00000 144 14 H 1S 0.00042 -0.23144 0.40729 0.00020 -0.07540 145 2S 0.00036 0.03206 0.34289 0.00008 -0.32542 146 15 H 1S -0.00007 0.22460 -0.24053 -0.00023 -0.01790 147 2S -0.00017 0.32319 -0.49857 -0.00040 -0.05484 148 16 C 1S 0.00472 0.00002 -0.01597 -0.01535 0.01461 149 2S 0.26315 0.11111 -0.50688 -0.30705 0.08838 150 2PX -0.01088 0.02058 -0.07135 -0.04427 -0.09091 151 2PY 0.13608 -0.04634 0.00324 -0.13303 -0.05466 152 2PZ -0.08017 -0.01625 0.03493 0.02495 -0.03006 153 3S -0.85479 -0.36510 1.91325 0.56037 -1.00251 154 3PX -0.06189 -0.27907 0.24831 0.62386 0.09929 155 3PY -1.43641 0.43298 -0.97333 1.09134 0.52396 156 3PZ 0.10982 0.02481 -0.23640 0.31489 0.05206 157 4XX -0.05422 0.01171 -0.04954 -0.00990 -0.13699 158 4YY 0.08003 -0.03273 -0.04028 -0.08117 -0.06678 159 4ZZ -0.00202 0.01875 0.05317 0.04479 0.19081 160 4XY -0.00327 -0.00569 0.02663 0.01241 -0.02110 161 4XZ -0.02618 0.02740 -0.00139 0.00494 0.05916 162 4YZ 0.02754 -0.01490 0.03179 -0.04356 0.04200 163 17 H 1S 0.44269 -0.05993 0.14060 -0.31330 0.12006 164 2S 0.64147 -0.05179 0.01921 -0.53982 -0.19360 165 18 C 1S -0.02336 -0.00114 0.02411 -0.00923 -0.00485 166 2S -0.61305 -0.02387 0.48793 -0.03164 -0.14292 167 2PX -0.06101 -0.01369 0.06988 0.05207 0.00787 168 2PY 0.04247 0.08077 -0.16437 -0.02066 -0.00375 169 2PZ 0.01574 -0.10628 0.10029 -0.00754 -0.00592 170 3S 1.05831 -0.27340 -0.74064 1.37568 0.50118 171 3PX -0.14798 0.23164 -0.85214 0.43075 0.23852 172 3PY 0.67440 -0.49248 0.75292 -0.88143 -0.04928 173 3PZ -0.47062 0.31258 -0.64895 0.51465 0.15846 174 4XX -0.02814 0.01845 0.05118 -0.00153 0.10730 175 4YY -0.02703 -0.03905 0.11741 0.00791 -0.03387 176 4ZZ -0.02465 0.00410 -0.13068 -0.00203 -0.08795 177 4XY 0.02186 0.00365 0.01395 0.00181 0.15086 178 4XZ -0.06457 0.00549 0.01153 0.02585 -0.03740 179 4YZ 0.01027 -0.01990 0.02241 -0.00971 -0.14795 180 19 H 1S -0.32447 0.15663 -0.24762 0.16896 0.04818 181 2S -0.44364 0.29473 -0.43025 0.25748 0.03332 182 20 C 1S -0.00478 0.00003 -0.01596 0.01535 0.01460 183 2S -0.26453 0.11120 -0.50680 0.30682 0.08808 184 2PX 0.01075 0.02063 -0.07140 0.04415 -0.09095 185 2PY 0.13596 0.04641 -0.00331 -0.13303 0.05472 186 2PZ 0.08026 -0.01628 0.03491 -0.02490 -0.03001 187 3S 0.86035 -0.36406 1.91200 -0.55999 -1.00179 188 3PX 0.06211 -0.27979 0.24897 -0.62318 0.09943 189 3PY -1.43330 -0.43329 0.97400 1.09152 -0.52451 190 3PZ -0.10953 0.02459 -0.23610 -0.31544 0.05205 191 4XX 0.05419 0.01177 -0.04961 0.00978 -0.13695 192 4YY -0.08003 -0.03273 -0.04024 0.08112 -0.06686 193 4ZZ 0.00198 0.01871 0.05320 -0.04465 0.19082 194 4XY -0.00330 0.00572 -0.02664 0.01240 0.02113 195 4XZ 0.02609 0.02748 -0.00145 -0.00492 0.05916 196 4YZ 0.02745 0.01489 -0.03179 -0.04360 -0.04200 197 21 H 1S -0.44247 -0.06011 0.14092 0.31342 0.11988 198 2S -0.64116 -0.05200 0.01956 0.53968 -0.19391 199 22 C 1S 0.02339 -0.00110 0.02407 0.00925 -0.00484 200 2S 0.61394 -0.02313 0.48706 0.03188 -0.14269 201 2PX 0.06106 -0.01366 0.06985 -0.05200 0.00790 202 2PY 0.04276 -0.08076 0.16433 -0.02051 0.00377 203 2PZ -0.01555 -0.10624 0.10027 0.00770 -0.00595 204 3S -1.05991 -0.27635 -0.73756 -1.37562 0.50088 205 3PX 0.14636 0.23080 -0.85161 -0.43137 0.23867 206 3PY 0.67280 0.49197 -0.75269 -0.88209 0.04964 207 3PZ 0.46913 0.31181 -0.64853 -0.51506 0.15876 208 4XX 0.02821 0.01850 0.05112 0.00161 0.10729 209 4YY 0.02724 -0.03903 0.11738 -0.00782 -0.03383 210 4ZZ 0.02445 0.00410 -0.13070 0.00190 -0.08795 211 4XY 0.02202 -0.00366 -0.01396 0.00169 -0.15087 212 4XZ 0.06456 0.00553 0.01146 -0.02585 -0.03736 213 4YZ 0.01004 0.01988 -0.02242 -0.00961 0.14796 214 23 H 1S 0.32388 0.15658 -0.24775 -0.16916 0.04836 215 2S 0.44284 0.29463 -0.43039 -0.25793 0.03356 131 132 133 134 135 V V V V V Eigenvalues -- 1.32111 1.32562 1.39186 1.40231 1.40935 1 1 C 1S -0.01108 -0.01394 0.00414 0.01143 0.00658 2 2S -0.30717 -0.33934 0.19792 0.21394 0.10799 3 2PX 0.06870 0.02006 -0.08077 0.01465 -0.09015 4 2PY -0.09805 -0.09110 0.01161 -0.01917 0.00690 5 2PZ -0.01160 -0.02706 -0.01602 0.07043 0.05360 6 3S 1.62416 -0.21188 -1.15611 -1.02321 -0.08260 7 3PX -1.63436 0.13501 0.75239 -0.19881 0.82410 8 3PY 0.66106 1.33818 -0.12661 -0.78798 -0.45720 9 3PZ -0.82951 0.14077 0.38375 -0.36257 0.19343 10 4XX -0.07032 0.01700 -0.08888 0.10754 -0.00361 11 4YY 0.04528 -0.03935 0.01160 0.01043 -0.05519 12 4ZZ 0.02907 -0.00730 0.05852 -0.13255 0.06794 13 4XY 0.00544 -0.02387 0.01165 -0.04369 -0.22340 14 4XZ -0.00488 0.02603 0.12492 -0.04635 -0.05106 15 4YZ -0.07282 0.13824 -0.10247 0.05369 0.25289 16 2 C 1S 0.02459 -0.04033 -0.02147 0.00645 -0.00408 17 2S 0.94859 -0.63261 -0.43346 0.26672 -0.09790 18 2PX -0.02208 -0.06127 0.09440 -0.16991 0.14401 19 2PY -0.00057 -0.01380 -0.03533 -0.03503 0.07203 20 2PZ 0.16199 -0.17223 -0.03319 0.01383 0.06210 21 3S -4.16456 0.96903 1.41284 -0.05892 0.92849 22 3PX -1.64135 -0.24342 0.05495 1.01529 -0.02861 23 3PY -0.47323 -0.32480 -0.29219 0.40666 -0.44805 24 3PZ -1.44780 0.26319 0.25730 0.53007 -0.00750 25 4XX 0.08491 -0.00863 0.16021 -0.09126 -0.15374 26 4YY 0.00615 -0.03321 -0.06462 -0.00780 -0.01615 27 4ZZ -0.08256 -0.04071 -0.11089 0.11355 0.17916 28 4XY 0.02408 0.13374 -0.06276 0.00064 -0.05304 29 4XZ 0.04636 0.05678 0.00519 0.09812 -0.00270 30 4YZ 0.00192 -0.06303 0.03493 0.00043 -0.12773 31 3 C 1S -0.02468 -0.04027 -0.02144 -0.00650 -0.00408 32 2S -0.95010 -0.63064 -0.43271 -0.26754 -0.09769 33 2PX 0.02201 -0.06144 0.09425 0.17010 0.14373 34 2PY -0.00048 0.01382 0.03538 -0.03508 -0.07197 35 2PZ -0.16232 -0.17193 -0.03310 -0.01388 0.06209 36 3S 4.16754 0.96133 1.41048 0.06259 0.92960 37 3PX 1.64109 -0.24529 0.05488 -1.01499 -0.02653 38 3PY -0.47266 0.32624 0.29180 0.40795 0.44726 39 3PZ 1.44850 0.26126 0.25693 -0.52942 -0.00645 40 4XX -0.08482 -0.00851 0.16023 0.09119 -0.15400 41 4YY -0.00626 -0.03318 -0.06464 0.00769 -0.01618 42 4ZZ 0.08239 -0.04080 -0.11087 -0.11342 0.17945 43 4XY 0.02389 -0.13377 0.06271 0.00069 0.05307 44 4XZ -0.04624 0.05692 0.00528 -0.09807 -0.00252 45 4YZ 0.00196 0.06300 -0.03492 0.00065 0.12778 46 4 C 1S 0.01106 -0.01395 0.00415 -0.01141 0.00660 47 2S 0.30682 -0.33966 0.19801 -0.21351 0.10845 48 2PX -0.06871 0.02011 -0.08073 -0.01497 -0.09017 49 2PY -0.09793 0.09131 -0.01157 -0.01915 -0.00690 50 2PZ 0.01150 -0.02706 -0.01597 -0.07038 0.05368 51 3S -1.62586 -0.21047 -1.15571 1.02095 -0.08471 52 3PX 1.63510 0.13245 0.75130 0.20138 0.82430 53 3PY 0.65894 -1.33857 0.12693 -0.78756 0.45865 54 3PZ 0.83021 0.13934 0.38294 0.36344 0.19317 55 4XX 0.07032 0.01688 -0.08883 -0.10769 -0.00324 56 4YY -0.04534 -0.03927 0.01168 -0.01052 -0.05523 57 4ZZ -0.02907 -0.00727 0.05840 0.13278 0.06759 58 4XY 0.00543 0.02391 -0.01168 -0.04320 0.22349 59 4XZ 0.00501 0.02600 0.12490 0.04644 -0.05121 60 4YZ -0.07298 -0.13815 0.10257 0.05317 -0.25301 61 5 C 1S 0.01040 0.01314 -0.00073 0.00800 -0.00058 62 2S 0.34843 0.26823 -0.04963 0.06469 -0.10211 63 2PX -0.12590 -0.08803 0.00872 0.02435 0.08125 64 2PY -0.03348 -0.09567 0.09107 0.01380 0.06834 65 2PZ -0.09275 -0.06927 0.00205 0.01484 0.02165 66 3S -0.93144 -0.35911 -0.30504 -0.85774 -0.46884 67 3PX 0.94481 0.66732 -0.08013 0.45902 -0.29224 68 3PY -0.26082 0.50811 -0.40174 -0.13070 -0.56692 69 3PZ 0.86526 0.43532 -0.01991 0.22547 -0.05461 70 4XX 0.00525 0.12311 0.01152 0.05014 0.16506 71 4YY 0.01250 0.08718 0.02343 -0.00122 -0.03697 72 4ZZ 0.01729 -0.21208 -0.03532 -0.05163 -0.11158 73 4XY -0.01596 0.02222 0.00226 -0.01433 -0.05301 74 4XZ 0.03990 0.05560 0.04884 -0.01886 -0.09272 75 4YZ -0.03274 -0.07063 0.04303 0.02082 0.12738 76 6 C 1S -0.01038 0.01317 -0.00072 -0.00800 -0.00057 77 2S -0.34799 0.26903 -0.04953 -0.06481 -0.10209 78 2PX 0.12574 -0.08828 0.00870 -0.02422 0.08132 79 2PY -0.03340 0.09573 -0.09109 0.01360 -0.06838 80 2PZ 0.09260 -0.06944 0.00202 -0.01486 0.02169 81 3S 0.93073 -0.36217 -0.30555 0.85645 -0.47010 82 3PX -0.94373 0.66980 -0.07949 -0.45937 -0.29157 83 3PY -0.26131 -0.50842 0.40246 -0.12941 0.56694 84 3PZ -0.86458 0.43733 -0.01949 -0.22539 -0.05443 85 4XX -0.00503 0.12311 0.01161 -0.04958 0.16521 86 4YY -0.01232 0.08719 0.02345 0.00123 -0.03697 87 4ZZ -0.01769 -0.21203 -0.03543 0.05108 -0.11174 88 4XY -0.01604 -0.02218 -0.00224 -0.01428 0.05304 89 4XZ -0.03976 0.05567 0.04882 0.01875 -0.09280 90 4YZ -0.03257 0.07071 -0.04303 0.02064 -0.12743 91 7 H 1S -0.25849 -0.18711 -0.06583 0.20878 -0.02823 92 2S -0.13935 -0.08632 -0.10912 0.31883 -0.25963 93 8 H 1S 0.25814 -0.18742 -0.06574 -0.20900 -0.02789 94 2S 0.13914 -0.08637 -0.10889 -0.31920 -0.25911 95 9 H 1S -0.16044 -0.16501 0.06183 -0.00099 0.12102 96 2S -0.28989 -0.40473 0.08162 -0.03233 0.25510 97 10 H 1S 0.16022 -0.16545 0.06183 0.00119 0.12102 98 2S 0.28922 -0.40552 0.08157 0.03269 0.25507 99 11 O 1S -0.00575 -0.03226 -0.01199 -0.01133 0.01278 100 2S -0.14285 -0.46598 -0.29339 -0.13997 0.17207 101 2PX 0.15143 0.03513 0.02165 0.00159 -0.04114 102 2PY 0.02767 0.04898 0.11265 -0.02477 -0.00944 103 2PZ 0.05745 0.02581 -0.03173 -0.00631 0.00327 104 3S 0.26922 1.72086 0.73427 0.54966 -0.63012 105 3PX -0.50005 -0.12368 -0.14866 -0.02983 -0.15924 106 3PY -0.16524 -0.44542 -0.33090 -0.10210 0.18432 107 3PZ -0.17824 0.06279 -0.05087 -0.05614 0.08243 108 4XX -0.02472 -0.08982 -0.07051 -0.05870 0.00302 109 4YY -0.02973 -0.14155 -0.09966 -0.06850 0.10582 110 4ZZ -0.04688 -0.16163 -0.04427 0.01116 0.03832 111 4XY -0.07009 -0.01390 0.00719 0.03536 -0.16244 112 4XZ 0.02536 0.06898 0.04724 0.01488 0.01482 113 4YZ 0.00920 0.08231 -0.07304 -0.02374 0.17331 114 12 O 1S 0.00568 -0.03228 -0.01201 0.01132 0.01276 115 2S 0.14173 -0.46635 -0.29367 0.13964 0.17187 116 2PX -0.15135 0.03541 0.02166 -0.00162 -0.04116 117 2PY 0.02746 -0.04901 -0.11267 -0.02496 0.00949 118 2PZ -0.05739 0.02592 -0.03171 0.00632 0.00323 119 3S -0.26552 1.72178 0.73518 -0.54889 -0.62925 120 3PX 0.49975 -0.12449 -0.14886 0.02921 -0.15919 121 3PY -0.16413 0.44579 0.33119 -0.10174 -0.18418 122 3PZ 0.17822 0.06243 -0.05095 0.05627 0.08243 123 4XX 0.02449 -0.08988 -0.07059 0.05855 0.00292 124 4YY 0.02938 -0.14167 -0.09974 0.06851 0.10568 125 4ZZ 0.04654 -0.16172 -0.04432 -0.01125 0.03839 126 4XY -0.07009 0.01400 -0.00715 0.03570 0.16234 127 4XZ -0.02521 0.06902 0.04729 -0.01475 0.01484 128 4YZ 0.00912 -0.08231 0.07298 -0.02407 -0.17327 129 13 C 1S 0.00003 0.03729 -0.00660 0.00002 -0.03565 130 2S 0.00058 0.61943 0.05935 0.00031 -0.45781 131 2PX 0.00010 0.11580 -0.04311 -0.00001 0.02578 132 2PY -0.10487 0.00010 0.00003 -0.04774 0.00001 133 2PZ -0.00014 -0.15054 -0.08603 -0.00014 -0.03071 134 3S -0.00141 -1.38324 0.42920 -0.00063 1.17384 135 3PX -0.00053 -0.52490 -0.33341 -0.00016 -0.12880 136 3PY 0.42113 -0.00031 -0.00010 -0.34659 0.00025 137 3PZ 0.00025 0.22818 0.06369 0.00031 0.10733 138 4XX 0.00004 0.02476 0.01782 0.00005 0.01190 139 4YY 0.00008 0.10476 -0.00986 -0.00004 -0.07545 140 4ZZ -0.00003 -0.03449 0.01913 0.00003 0.00533 141 4XY 0.17028 -0.00026 -0.00018 0.21401 -0.00024 142 4XZ -0.00005 -0.04006 0.00389 0.00004 0.06930 143 4YZ -0.00193 0.00002 0.00003 0.01333 0.00002 144 14 H 1S 0.00007 0.07821 -0.01710 0.00010 -0.00111 145 2S 0.00066 0.64790 0.08771 -0.00002 -0.35742 146 15 H 1S 0.00002 0.05991 -0.15685 0.00002 -0.12584 147 2S -0.00009 -0.08236 -0.06199 -0.00007 -0.22581 148 16 C 1S -0.00147 0.03619 0.03036 -0.00008 0.01111 149 2S -0.45208 0.55005 0.26874 -0.15974 0.00906 150 2PX -0.12984 0.04716 -0.01040 -0.14798 -0.03567 151 2PY 0.08590 -0.09222 -0.10836 0.01379 0.06984 152 2PZ 0.14504 -0.05060 -0.06284 -0.00929 -0.01161 153 3S 0.53262 -1.18420 -0.97392 2.30329 -0.36263 154 3PX -0.29703 0.05526 0.31260 -0.71887 0.08327 155 3PY -0.75614 -0.18335 0.31088 -1.20655 -0.21230 156 3PZ -0.56847 0.44761 0.14729 -0.22175 -0.05612 157 4XX 0.12230 -0.03932 0.24329 -0.03120 0.05841 158 4YY -0.00176 -0.02969 -0.03911 -0.02340 0.01827 159 4ZZ -0.11134 0.13482 -0.17038 0.09464 -0.06349 160 4XY -0.09776 -0.02649 0.06408 -0.15905 0.06748 161 4XZ -0.08897 0.02042 -0.04019 0.10401 -0.04687 162 4YZ 0.05649 0.01600 -0.10366 0.25319 -0.02053 163 17 H 1S 0.28226 0.22425 0.14675 0.09673 0.05908 164 2S 0.23681 0.19826 -0.08271 0.24064 0.15308 165 18 C 1S -0.00815 -0.00152 -0.00277 0.05518 0.00416 166 2S -0.17202 0.06942 0.06057 0.96641 0.09262 167 2PX -0.03165 0.07537 0.13243 0.03661 0.03813 168 2PY 0.01029 -0.07151 -0.04831 0.02567 -0.03581 169 2PZ 0.00513 0.02783 0.01849 0.05398 0.02655 170 3S -0.25172 0.49982 0.50391 -5.21626 0.11291 171 3PX -0.11042 0.12169 0.06510 -1.79192 -0.16442 172 3PY -0.09191 0.28247 0.13721 1.86243 0.28457 173 3PZ -0.20857 0.09166 0.18413 -1.41377 -0.12893 174 4XX -0.07900 0.08849 -0.23178 0.19597 -0.07718 175 4YY -0.00373 -0.01446 0.00370 -0.00629 0.02018 176 4ZZ 0.07305 -0.08883 0.19750 -0.17010 0.07717 177 4XY -0.01191 0.07108 -0.06648 -0.00826 -0.02274 178 4XZ -0.04360 -0.05269 0.07729 0.01732 0.03873 179 4YZ 0.00963 0.02837 0.24891 0.05951 0.03646 180 19 H 1S 0.01032 0.03536 0.07210 -0.21314 -0.10914 181 2S -0.03602 -0.04461 -0.05271 -0.49826 -0.14042 182 20 C 1S 0.00154 0.03619 0.03037 0.00012 0.01111 183 2S 0.45310 0.54911 0.26861 0.16003 0.00894 184 2PX 0.12992 0.04686 -0.01052 0.14786 -0.03589 185 2PY 0.08613 0.09210 0.10827 0.01394 -0.06985 186 2PZ -0.14518 -0.05033 -0.06276 0.00923 -0.01163 187 3S -0.53481 -1.18111 -0.97294 -2.30437 -0.35958 188 3PX 0.29715 0.05402 0.31187 0.71960 0.08225 189 3PY -0.75572 0.18519 -0.30971 -1.20679 0.21397 190 3PZ 0.56950 0.44617 0.14683 0.22251 -0.05640 191 4XX -0.12230 -0.03905 0.24333 0.03136 0.05836 192 4YY 0.00172 -0.02973 -0.03905 0.02345 0.01826 193 4ZZ 0.11151 0.13463 -0.17042 -0.09476 -0.06336 194 4XY -0.09773 0.02682 -0.06386 -0.15918 -0.06716 195 4XZ 0.08902 0.02037 -0.04015 -0.10410 -0.04666 196 4YZ 0.05649 -0.01626 0.10339 0.25326 0.02008 197 21 H 1S -0.28170 0.22471 0.14703 -0.09656 0.05923 198 2S -0.23653 0.19867 -0.08229 -0.24073 0.15343 199 22 C 1S 0.00815 -0.00149 -0.00274 -0.05519 0.00424 200 2S 0.17225 0.07009 0.06107 -0.96642 0.09409 201 2PX 0.03186 0.07537 0.13243 -0.03650 0.03818 202 2PY 0.01049 0.07148 0.04827 0.02575 0.03577 203 2PZ -0.00508 0.02789 0.01851 -0.05389 0.02660 204 3S 0.25279 0.49478 0.50072 5.21754 0.10528 205 3PX 0.11052 0.11987 0.06408 1.79240 -0.16698 206 3PY -0.09268 -0.28348 -0.13826 1.86196 -0.28724 207 3PZ 0.20867 0.09010 0.18329 1.41395 -0.13080 208 4XX 0.07908 0.08846 -0.23166 -0.19607 -0.07685 209 4YY 0.00373 -0.01445 0.00366 0.00625 0.02016 210 4ZZ -0.07318 -0.08879 0.19744 0.17025 0.07688 211 4XY -0.01203 -0.07107 0.06653 -0.00802 0.02278 212 4XZ 0.04354 -0.05274 0.07726 -0.01728 0.03877 213 4YZ 0.00946 -0.02844 -0.24896 0.05912 -0.03656 214 23 H 1S -0.01029 0.03525 0.07200 0.21317 -0.10941 215 2S 0.03582 -0.04497 -0.05297 0.49819 -0.14106 136 137 138 139 140 V V V V V Eigenvalues -- 1.43472 1.44657 1.46106 1.47069 1.51418 1 1 C 1S 0.00267 0.00502 -0.01029 -0.01030 -0.00906 2 2S 0.05995 0.02614 -0.34294 -0.45098 -0.27178 3 2PX -0.04241 0.06792 0.05049 0.05410 -0.01031 4 2PY 0.03563 0.01469 -0.04456 -0.07128 -0.03951 5 2PZ -0.01038 -0.06386 -0.03389 -0.01307 -0.02780 6 3S 0.16815 -0.47342 0.56960 1.43747 0.54789 7 3PX 0.36503 -0.17052 0.11579 0.10383 0.11347 8 3PY 0.01295 -0.29622 0.97282 0.79164 0.78666 9 3PZ 0.22665 0.12138 0.28937 0.34107 0.28249 10 4XX 0.10855 0.21204 0.08585 -0.01101 0.06182 11 4YY -0.03998 0.05300 -0.02760 -0.00893 -0.03900 12 4ZZ -0.05256 -0.25927 -0.07713 0.00951 -0.04553 13 4XY -0.10881 0.22119 0.09049 0.02049 0.01775 14 4XZ -0.06242 -0.08853 0.00564 -0.01701 0.06641 15 4YZ 0.17269 -0.23998 -0.03020 -0.03959 0.00682 16 2 C 1S -0.00193 -0.00783 -0.01064 -0.00492 0.00065 17 2S -0.16974 -0.19401 -0.19853 -0.12323 0.10385 18 2PX 0.01660 -0.01433 0.12065 0.14825 -0.02461 19 2PY -0.02209 -0.00611 0.09009 0.16389 0.04792 20 2PZ -0.08314 -0.01787 0.01585 0.05606 0.04433 21 3S 0.60543 0.77784 0.46462 0.31879 -0.06149 22 3PX 0.17140 0.32795 -0.48948 -0.56697 -0.16462 23 3PY 0.10809 0.24163 -0.54499 -0.62712 -0.31821 24 3PZ 0.01113 0.04819 -0.25901 -0.46368 -0.31945 25 4XX -0.12968 -0.03550 -0.09872 -0.00649 -0.13790 26 4YY -0.01396 0.00375 0.05020 0.03414 0.09463 27 4ZZ 0.14064 0.03549 0.02513 -0.04645 -0.00719 28 4XY -0.00686 0.02224 0.00573 -0.15987 -0.10710 29 4XZ -0.00560 -0.03483 0.00856 -0.07361 0.04464 30 4YZ -0.05205 -0.04265 -0.10314 0.06700 0.03630 31 3 C 1S 0.00193 0.00782 -0.01064 -0.00492 0.00070 32 2S 0.16980 0.19391 -0.19856 -0.12318 0.10432 33 2PX -0.01671 0.01443 0.12073 0.14830 -0.02462 34 2PY -0.02196 -0.00613 -0.09016 -0.16394 -0.04786 35 2PZ 0.08310 0.01790 0.01586 0.05610 0.04423 36 3S -0.60542 -0.77740 0.46380 0.31837 -0.06498 37 3PX -0.17070 -0.32800 -0.49012 -0.56751 -0.16573 38 3PY 0.10756 0.24184 0.54585 0.62750 0.31759 39 3PZ -0.01061 -0.04821 -0.25909 -0.46380 -0.31925 40 4XX 0.12975 0.03550 -0.09856 -0.00636 -0.13768 41 4YY 0.01389 -0.00376 0.05022 0.03412 0.09457 42 4ZZ -0.14061 -0.03548 0.02495 -0.04656 -0.00733 43 4XY -0.00696 0.02229 -0.00572 0.15988 0.10707 44 4XZ 0.00561 0.03480 0.00848 -0.07364 0.04460 45 4YZ -0.05198 -0.04260 0.10309 -0.06703 -0.03641 46 4 C 1S -0.00265 -0.00502 -0.01030 -0.01030 -0.00909 47 2S -0.05942 -0.02611 -0.34316 -0.45105 -0.27217 48 2PX 0.04232 -0.06793 0.05052 0.05410 -0.01016 49 2PY 0.03556 0.01469 0.04457 0.07130 0.03951 50 2PZ 0.01042 0.06387 -0.03395 -0.01310 -0.02768 51 3S -0.16956 0.47322 0.57048 1.43733 0.55161 52 3PX -0.36484 0.17077 0.11591 0.10359 0.11237 53 3PY 0.01423 -0.29614 -0.97360 -0.79176 -0.78794 54 3PZ -0.22695 -0.12124 0.28967 0.34094 0.28151 55 4XX -0.10864 -0.21202 0.08568 -0.01111 0.06148 56 4YY 0.04001 -0.05305 -0.02755 -0.00890 -0.03890 57 4ZZ 0.05264 0.25929 -0.07701 0.00957 -0.04526 58 4XY -0.10866 0.22122 -0.09067 -0.02057 -0.01785 59 4XZ 0.06244 0.08852 0.00572 -0.01696 0.06650 60 4YZ 0.17257 -0.23998 0.03042 0.03972 -0.00662 61 5 C 1S -0.00748 0.00158 0.00908 0.00688 0.00667 62 2S -0.17361 0.08672 0.07708 0.01916 0.02337 63 2PX 0.02006 0.03067 -0.03574 0.12263 0.02865 64 2PY 0.02236 -0.02686 -0.06069 -0.06696 -0.04213 65 2PZ 0.04303 -0.07155 0.12242 -0.04821 0.03359 66 3S 0.86962 -0.41943 -0.53856 -0.64788 -0.45333 67 3PX -0.37219 0.20364 0.31397 0.24197 0.24365 68 3PY -0.19816 0.01619 0.07157 -0.03367 0.01747 69 3PZ -0.36985 0.18663 0.14987 0.20302 0.14497 70 4XX -0.03311 0.24747 -0.25158 0.10589 -0.05543 71 4YY 0.00447 0.00977 0.01878 -0.00654 0.02583 72 4ZZ 0.02375 -0.25724 0.22096 -0.09584 0.01185 73 4XY -0.00376 -0.04232 -0.19155 0.24457 0.00060 74 4XZ 0.00596 -0.08439 0.13941 -0.05693 0.07929 75 4YZ 0.02001 0.02534 0.23921 -0.28908 -0.02687 76 6 C 1S 0.00747 -0.00158 0.00907 0.00689 0.00663 77 2S 0.17351 -0.08679 0.07702 0.01940 0.02259 78 2PX -0.02008 -0.03063 -0.03574 0.12258 0.02880 79 2PY 0.02226 -0.02691 0.06072 0.06698 0.04208 80 2PZ -0.04308 0.07159 0.12239 -0.04825 0.03371 81 3S -0.86904 0.41927 -0.53771 -0.64889 -0.44869 82 3PX 0.37175 -0.20378 0.31347 0.24249 0.24162 83 3PY -0.19799 0.01647 -0.07168 0.03322 -0.01466 84 3PZ 0.36961 -0.18670 0.14961 0.20344 0.14351 85 4XX 0.03328 -0.24749 -0.25155 0.10588 -0.05549 86 4YY -0.00449 -0.00978 0.01878 -0.00655 0.02584 87 4ZZ -0.02390 0.25727 0.22092 -0.09583 0.01189 88 4XY -0.00373 -0.04226 0.19155 -0.24457 -0.00067 89 4XZ -0.00604 0.08442 0.13941 -0.05692 0.07931 90 4YZ 0.01995 0.02525 -0.23920 0.28912 0.02691 91 7 H 1S -0.04937 0.00691 -0.12871 -0.13625 -0.08592 92 2S 0.01947 0.01622 -0.35503 -0.46774 -0.20236 93 8 H 1S 0.04952 -0.00692 -0.12873 -0.13629 -0.08555 94 2S -0.01903 -0.01635 -0.35525 -0.46790 -0.20198 95 9 H 1S 0.05073 0.00459 -0.02670 -0.02252 -0.01590 96 2S 0.12403 -0.04776 -0.08882 -0.03249 -0.07599 97 10 H 1S -0.05067 -0.00453 -0.02667 -0.02262 -0.01551 98 2S -0.12388 0.04789 -0.08876 -0.03269 -0.07512 99 11 O 1S -0.00111 -0.00228 -0.01422 0.00154 -0.01302 100 2S -0.04877 -0.03774 -0.13702 0.20266 -0.09861 101 2PX 0.00233 -0.03669 -0.01130 -0.02021 -0.00812 102 2PY 0.02014 0.02248 -0.05223 -0.14498 -0.04870 103 2PZ -0.06548 0.02650 0.00296 -0.01874 -0.00008 104 3S 0.11136 0.12336 0.72195 -0.23964 0.56616 105 3PX 0.12282 -0.06737 0.00839 0.03423 -0.02425 106 3PY -0.05919 -0.01187 -0.12463 0.25304 -0.08823 107 3PZ 0.06168 0.10528 -0.03525 -0.04797 -0.03201 108 4XX -0.01330 -0.11859 0.02426 0.03208 0.00084 109 4YY -0.04357 0.02652 -0.06464 0.04999 -0.04439 110 4ZZ 0.02721 0.05750 -0.07266 0.04233 -0.05080 111 4XY 0.10502 -0.12099 0.04040 0.02675 0.00088 112 4XZ -0.00250 0.05423 0.03631 0.01915 0.05673 113 4YZ -0.09497 0.18249 -0.01609 -0.05332 -0.02178 114 12 O 1S 0.00112 0.00228 -0.01421 0.00155 -0.01304 115 2S 0.04879 0.03770 -0.13690 0.20272 -0.09880 116 2PX -0.00232 0.03668 -0.01132 -0.02019 -0.00822 117 2PY 0.02002 0.02246 0.05222 0.14499 0.04867 118 2PZ 0.06549 -0.02652 0.00301 -0.01869 -0.00005 119 3S -0.11184 -0.12329 0.72149 -0.23986 0.56670 120 3PX -0.12291 0.06733 0.00839 0.03413 -0.02426 121 3PY -0.05915 -0.01183 0.12453 -0.25311 0.08854 122 3PZ -0.06161 -0.10528 -0.03522 -0.04803 -0.03211 123 4XX 0.01328 0.11855 0.02429 0.03209 0.00095 124 4YY 0.04359 -0.02651 -0.06455 0.05003 -0.04439 125 4ZZ -0.02718 -0.05750 -0.07270 0.04232 -0.05104 126 4XY 0.10512 -0.12099 -0.04028 -0.02666 -0.00081 127 4XZ 0.00247 -0.05420 0.03631 0.01915 0.05678 128 4YZ -0.09506 0.18249 0.01595 0.05325 0.02167 129 13 C 1S 0.00003 -0.00001 -0.04560 -0.04445 -0.07367 130 2S 0.00039 -0.00011 -0.50431 -0.57429 -0.95419 131 2PX -0.00005 0.00001 0.08662 0.08415 0.13821 132 2PY 0.04976 0.06086 -0.00004 -0.00001 -0.00007 133 2PZ -0.00004 -0.00001 0.10153 0.00327 0.03071 134 3S -0.00099 0.00034 1.13712 1.27235 3.07361 135 3PX 0.00006 -0.00013 -0.28846 0.04134 -0.47257 136 3PY 0.46361 -0.08387 -0.00002 -0.00002 0.00002 137 3PZ 0.00012 0.00002 -0.17212 0.13561 -0.54662 138 4XX 0.00004 0.00001 -0.03777 0.00665 0.04229 139 4YY -0.00001 -0.00003 -0.05310 -0.08243 0.11164 140 4ZZ 0.00002 0.00001 0.02352 -0.00426 -0.23901 141 4XY 0.38798 0.11286 0.00016 0.00014 -0.00013 142 4XZ -0.00003 0.00001 -0.00331 0.08836 -0.01185 143 4YZ -0.21862 -0.07965 -0.00003 -0.00005 0.00010 144 14 H 1S 0.00013 0.00000 -0.19525 -0.07452 -0.27684 145 2S 0.00006 -0.00003 0.17011 -0.43020 -0.03608 146 15 H 1S 0.00009 -0.00007 -0.22529 -0.11182 -0.19022 147 2S 0.00012 -0.00006 -0.15059 -0.26355 -0.30454 148 16 C 1S 0.01198 0.00379 0.02421 0.01453 0.00770 149 2S 0.21059 0.02709 0.30665 0.15690 0.15790 150 2PX 0.10199 -0.00801 0.05897 0.06760 0.01613 151 2PY -0.00686 -0.06247 0.12333 0.11107 0.10651 152 2PZ 0.00192 -0.00501 -0.02752 -0.02600 -0.03842 153 3S -1.50927 -0.49482 -1.00910 -0.43696 -1.09395 154 3PX 0.01513 0.29864 -0.31939 -0.37095 -0.21716 155 3PY 0.71559 0.69332 -0.65692 -0.73347 0.22023 156 3PZ 0.04543 0.22447 -0.06730 -0.09352 -0.44573 157 4XX 0.21896 0.06935 0.01879 0.01199 -0.09621 158 4YY 0.05206 -0.01575 0.02879 0.03717 0.01630 159 4ZZ -0.27166 -0.05986 -0.03155 -0.04734 0.04511 160 4XY -0.17697 -0.02419 0.01847 0.08135 0.09976 161 4XZ 0.04462 0.03354 0.00751 0.00394 0.05180 162 4YZ -0.01508 -0.03836 0.01657 -0.01434 0.02600 163 17 H 1S -0.00842 -0.11180 0.23264 0.18671 0.03544 164 2S -0.09853 -0.25115 0.47923 0.41110 0.14292 165 18 C 1S -0.02394 -0.00738 0.00982 0.00955 0.00651 166 2S -0.36341 -0.10798 0.21772 0.24669 0.05270 167 2PX 0.00424 0.01074 0.09408 0.09479 -0.13353 168 2PY -0.03833 -0.01493 -0.07700 -0.07762 -0.00050 169 2PZ -0.08302 -0.04651 -0.01653 -0.02508 0.06143 170 3S 2.42740 1.25473 -0.05787 -0.23958 -0.08279 171 3PX 0.91739 0.46949 -0.34454 -0.43939 -0.06076 172 3PY -1.23837 -0.61513 0.52244 0.49798 0.07784 173 3PZ 0.75362 0.48841 -0.28576 -0.32894 -0.11229 174 4XX -0.17946 -0.04846 -0.09150 -0.10245 0.21725 175 4YY 0.01104 0.00285 0.05086 0.06293 -0.01089 176 4ZZ 0.15505 0.04192 0.04455 0.03376 -0.18972 177 4XY -0.00625 0.00258 0.16549 0.13339 -0.33725 178 4XZ 0.04102 0.02891 0.05171 0.08001 0.06175 179 4YZ 0.03843 0.01101 -0.12966 -0.11234 0.25098 180 19 H 1S 0.17588 0.09650 -0.16531 -0.18219 -0.13597 181 2S 0.38785 0.22981 -0.25180 -0.26194 -0.03531 182 20 C 1S -0.01199 -0.00378 0.02421 0.01453 0.00771 183 2S -0.21087 -0.02698 0.30673 0.15688 0.15814 184 2PX -0.10209 0.00800 0.05903 0.06760 0.01616 185 2PY -0.00672 -0.06250 -0.12329 -0.11107 -0.10646 186 2PZ -0.00188 0.00501 -0.02746 -0.02595 -0.03831 187 3S 1.51021 0.49434 -1.01046 -0.43745 -1.09589 188 3PX -0.01452 -0.29847 -0.31857 -0.37046 -0.21662 189 3PY 0.71503 0.69345 0.65573 0.73314 -0.22159 190 3PZ -0.04524 -0.22457 -0.06720 -0.09360 -0.44532 191 4XX -0.21896 -0.06926 0.01868 0.01185 -0.09641 192 4YY -0.05208 0.01574 0.02876 0.03716 0.01633 193 4ZZ 0.27168 0.05979 -0.03145 -0.04721 0.04527 194 4XY -0.17690 -0.02421 -0.01862 -0.08149 -0.09946 195 4XZ -0.04465 -0.03356 0.00744 0.00388 0.05190 196 4YZ -0.01506 -0.03833 -0.01640 0.01442 -0.02615 197 21 H 1S 0.00822 0.11188 0.23246 0.18667 0.03529 198 2S 0.09809 0.25129 0.47887 0.41099 0.14257 199 22 C 1S 0.02392 0.00739 0.00979 0.00954 0.00648 200 2S 0.36317 0.10805 0.21725 0.24646 0.05224 201 2PX -0.00430 -0.01067 0.09407 0.09478 -0.13360 202 2PY -0.03839 -0.01490 0.07699 0.07759 0.00055 203 2PZ 0.08305 0.04652 -0.01654 -0.02507 0.06146 204 3S -2.42710 -1.25460 -0.05465 -0.23829 -0.07913 205 3PX -0.91714 -0.46966 -0.34337 -0.43895 -0.05921 206 3PY -1.23792 -0.61530 -0.52113 -0.49752 -0.07620 207 3PZ -0.75324 -0.48841 -0.28455 -0.32837 -0.11101 208 4XX 0.17949 0.04834 -0.09155 -0.10244 0.21749 209 4YY -0.01110 -0.00284 0.05091 0.06296 -0.01094 210 4ZZ -0.15504 -0.04181 0.04456 0.03372 -0.18988 211 4XY -0.00616 0.00253 -0.16548 -0.13337 0.33724 212 4XZ -0.04110 -0.02887 0.05171 0.07999 0.06162 213 4YZ 0.03831 0.01099 0.12972 0.11239 -0.25099 214 23 H 1S -0.17571 -0.09653 -0.16511 -0.18211 -0.13570 215 2S -0.38764 -0.22991 -0.25135 -0.26177 -0.03466 141 142 143 144 145 V V V V V Eigenvalues -- 1.52254 1.58376 1.63783 1.64470 1.66251 1 1 C 1S 0.02112 -0.01094 0.00370 -0.03609 0.02210 2 2S 0.28691 0.03331 0.15720 -0.73642 0.44404 3 2PX -0.11092 -0.01448 -0.05310 0.15895 0.00776 4 2PY 0.00320 0.01758 0.09054 -0.07261 -0.01360 5 2PZ -0.07385 0.07433 -0.06000 0.03342 0.04118 6 3S -2.60961 -0.25189 -0.00357 4.36673 -3.32823 7 3PX 0.50388 -0.66034 0.36315 0.29081 -0.20765 8 3PY -0.97243 0.67567 -0.58095 2.56567 -1.42832 9 3PZ 0.49629 -0.53285 0.24070 0.55110 -0.57530 10 4XX 0.22558 -0.02491 -0.06224 0.03439 -0.16425 11 4YY -0.06537 -0.03704 0.00883 0.03838 0.03804 12 4ZZ -0.19323 0.03109 0.09002 0.00189 0.09459 13 4XY -0.06974 -0.01788 0.15138 0.03946 0.02753 14 4XZ -0.05659 0.10142 -0.17733 -0.07754 0.05257 15 4YZ 0.13462 -0.00883 0.03594 0.04119 -0.08214 16 2 C 1S -0.03744 0.03224 -0.01139 0.00245 0.02980 17 2S -0.28295 0.40977 0.05657 0.19949 0.32318 18 2PX 0.03108 -0.07708 0.07096 -0.15227 -0.13246 19 2PY 0.03186 -0.01188 -0.06496 0.08305 -0.09687 20 2PZ 0.09347 0.13771 0.10530 -0.08800 -0.06771 21 3S 2.33862 -1.30751 0.45629 -2.83223 0.05981 22 3PX 0.51076 -0.21559 -0.01423 -0.50745 1.86181 23 3PY -0.29368 0.28143 -0.08582 -1.15250 0.61230 24 3PZ -0.31161 -0.42777 0.03012 -0.16874 1.58762 25 4XX -0.12460 0.17753 0.02582 -0.06094 0.04812 26 4YY 0.02760 0.07399 0.02262 0.00216 -0.01031 27 4ZZ 0.07863 -0.24077 -0.01792 -0.01017 0.03164 28 4XY -0.03614 0.27446 0.25108 0.04387 -0.01076 29 4XZ 0.03972 0.15420 -0.16091 0.01551 0.03075 30 4YZ -0.08189 -0.15657 -0.06708 0.02514 0.15282 31 3 C 1S 0.03746 0.03224 -0.01139 -0.00240 -0.02978 32 2S 0.28310 0.40987 0.05589 -0.19959 -0.32281 33 2PX -0.03111 -0.07721 0.07151 0.15194 0.13249 34 2PY 0.03196 0.01190 0.06528 0.08277 -0.09684 35 2PZ -0.09341 0.13771 0.10561 0.08761 0.06782 36 3S -2.33924 -1.30663 0.46700 2.83002 -0.06069 37 3PX -0.51039 -0.21407 -0.01171 0.50739 -1.86223 38 3PY -0.29438 -0.28147 0.08158 -1.15304 0.61239 39 3PZ 0.31185 -0.42693 0.03127 0.16861 -1.58789 40 4XX 0.12483 0.17750 0.02603 0.06093 -0.04798 41 4YY -0.02769 0.07406 0.02267 -0.00230 0.01040 42 4ZZ -0.07869 -0.24078 -0.01790 0.01023 -0.03186 43 4XY -0.03641 -0.27446 -0.25090 0.04471 -0.01108 44 4XZ -0.03977 0.15422 -0.16099 -0.01484 -0.03074 45 4YZ -0.08174 0.15652 0.06714 0.02490 0.15296 46 4 C 1S -0.02110 -0.01092 0.00385 0.03607 -0.02211 47 2S -0.28640 0.03364 0.16006 0.73595 -0.44413 48 2PX 0.11094 -0.01451 -0.05371 -0.15869 -0.00786 49 2PY 0.00310 -0.01757 -0.09080 -0.07230 -0.01358 50 2PZ 0.07394 0.07431 -0.06013 -0.03314 -0.04121 51 3S 2.60879 -0.25456 -0.02104 -4.36683 3.32836 52 3PX -0.50448 -0.66014 0.36224 -0.29242 0.20743 53 3PY -0.97094 -0.67436 0.59092 2.56366 -1.42927 54 3PZ -0.49701 -0.53281 0.23865 -0.55237 0.57514 55 4XX -0.22569 -0.02494 -0.06243 -0.03414 0.16419 56 4YY 0.06542 -0.03705 0.00871 -0.03841 -0.03806 57 4ZZ 0.19332 0.03109 0.09005 -0.00223 -0.09452 58 4XY -0.06965 0.01788 -0.15124 0.04006 0.02739 59 4XZ 0.05649 0.10144 -0.17703 0.07813 -0.05249 60 4YZ 0.13456 0.00882 -0.03575 0.04140 -0.08216 61 5 C 1S 0.02920 -0.00656 0.00362 -0.05937 0.02988 62 2S 0.62456 -0.08382 -0.04028 -1.05227 0.45847 63 2PX -0.12046 0.00732 0.00946 0.15679 -0.01604 64 2PY -0.03151 -0.00387 -0.07062 0.02103 -0.03610 65 2PZ -0.09134 -0.05021 -0.00950 0.08586 0.00203 66 3S -3.70253 0.58041 -0.07381 7.05566 -3.40253 67 3PX 1.70173 -0.06339 -0.15498 -3.35245 1.44609 68 3PY 2.04205 0.33563 -0.12705 -2.59875 0.71594 69 3PZ 1.21432 0.01952 -0.09011 -2.38609 1.00923 70 4XX 0.04443 0.07623 0.06965 -0.00602 -0.02327 71 4YY -0.00807 0.02403 -0.11440 0.02418 -0.01561 72 4ZZ -0.03356 -0.12464 0.08432 0.02142 0.00936 73 4XY -0.05468 -0.01181 -0.02846 0.02327 0.00068 74 4XZ -0.00547 -0.06180 -0.10925 -0.05603 0.02007 75 4YZ 0.02492 -0.07455 -0.06405 0.02136 -0.02543 76 6 C 1S -0.02921 -0.00654 0.00385 0.05935 -0.02988 77 2S -0.62468 -0.08339 -0.03613 1.05247 -0.45858 78 2PX 0.12044 0.00727 0.00885 -0.15689 0.01610 79 2PY -0.03159 0.00390 0.07072 0.02074 -0.03600 80 2PZ 0.09123 -0.05024 -0.00983 -0.08586 -0.00203 81 3S 3.70363 0.57739 -0.10151 -7.05496 3.40266 82 3PX -1.70215 -0.06216 -0.14194 3.35281 -1.44602 83 3PY 2.04217 -0.33683 0.11682 -2.59964 0.71577 84 3PZ -1.21449 0.02043 -0.08083 2.38618 -1.00907 85 4XX -0.04425 0.07621 0.06966 0.00572 0.02337 86 4YY 0.00801 0.02401 -0.11450 -0.02375 0.01558 87 4ZZ 0.03346 -0.12462 0.08426 -0.02170 -0.00945 88 4XY -0.05472 0.01182 0.02854 0.02315 0.00075 89 4XZ 0.00527 -0.06179 -0.10904 0.05631 -0.02005 90 4YZ 0.02499 0.07457 0.06414 0.02105 -0.02531 91 7 H 1S -0.28088 0.10738 -0.03871 -0.01847 0.46776 92 2S -0.33233 -0.04701 -0.02674 0.00980 0.84979 93 8 H 1S 0.28109 0.10752 -0.03853 0.01864 -0.46772 94 2S 0.33267 -0.04662 -0.02654 -0.00961 -0.84986 95 9 H 1S -0.31235 0.00600 0.11102 0.45231 -0.10143 96 2S -0.68844 -0.10602 0.07345 1.13344 -0.34986 97 10 H 1S 0.31241 0.00584 0.10927 -0.45272 0.10145 98 2S 0.68857 -0.10643 0.06906 -1.13370 0.34973 99 11 O 1S 0.00789 -0.02144 0.01562 0.00426 0.00139 100 2S 0.12862 -0.38842 0.20253 -0.11076 0.15815 101 2PX 0.07735 0.01125 0.07536 -0.00944 -0.02936 102 2PY -0.03020 0.06714 -0.03864 0.09232 -0.11096 103 2PZ -0.00963 -0.01474 0.03107 -0.05411 0.05092 104 3S -0.32650 1.23319 -0.74667 -0.23237 -0.16565 105 3PX -0.01928 0.03763 -0.10161 0.07025 -0.02545 106 3PY 0.21347 -0.39766 0.20295 -0.22413 0.24487 107 3PZ 0.02996 0.13824 -0.08907 0.13576 -0.14852 108 4XX -0.07765 -0.10900 -0.01226 -0.02941 0.11074 109 4YY 0.00211 -0.13140 0.05193 -0.01595 0.05260 110 4ZZ 0.16780 -0.03165 0.13016 0.01279 -0.07266 111 4XY 0.05285 0.00400 0.11324 0.01390 -0.08704 112 4XZ -0.02981 0.04283 -0.16026 0.03475 -0.01587 113 4YZ -0.07783 0.04443 0.06632 0.00506 0.03665 114 12 O 1S -0.00786 -0.02144 0.01560 -0.00432 -0.00141 115 2S -0.12843 -0.38840 0.20299 0.10999 -0.15847 116 2PX -0.07736 0.01127 0.07541 0.00915 0.02943 117 2PY -0.03026 -0.06710 0.03900 0.09216 -0.11100 118 2PZ 0.00964 -0.01472 0.03128 0.05395 -0.05089 119 3S 0.32543 1.23330 -0.74590 0.23513 0.16677 120 3PX 0.01940 0.03764 -0.10189 -0.06979 0.02535 121 3PY 0.21330 0.39755 -0.20387 -0.22335 0.24518 122 3PZ -0.02986 0.13821 -0.08959 -0.13532 0.14853 123 4XX 0.07764 -0.10900 -0.01215 0.02947 -0.11087 124 4YY -0.00204 -0.13141 0.05202 0.01574 -0.05270 125 4ZZ -0.16768 -0.03163 0.13012 -0.01328 0.07268 126 4XY 0.05286 -0.00398 -0.11315 0.01433 -0.08714 127 4XZ 0.02970 0.04280 -0.16040 -0.03424 0.01592 128 4YZ -0.07793 -0.04444 -0.06630 0.00535 0.03658 129 13 C 1S 0.00004 -0.04698 -0.05522 0.00010 -0.00001 130 2S 0.00046 -0.76810 -0.81160 0.00147 -0.00021 131 2PX -0.00016 -0.09300 -0.09513 0.00015 -0.00005 132 2PY -0.11090 0.00004 -0.00003 -0.00608 0.04486 133 2PZ 0.00003 0.25941 -0.04521 0.00010 0.00005 134 3S -0.00177 1.48214 2.84086 -0.00522 0.00041 135 3PX 0.00063 0.04771 0.16441 -0.00019 0.00012 136 3PY -0.00915 -0.00008 -0.00106 -0.51507 0.22419 137 3PZ 0.00024 -0.58226 -0.28531 0.00049 -0.00010 138 4XX -0.00004 0.01227 0.03428 -0.00007 0.00002 139 4YY -0.00005 -0.12336 0.21673 -0.00039 0.00000 140 4ZZ 0.00014 0.09166 -0.26553 0.00050 -0.00002 141 4XY -0.24104 0.00003 -0.00009 -0.08426 -0.01973 142 4XZ -0.00002 -0.01132 -0.16762 0.00031 -0.00005 143 4YZ 0.17309 -0.00003 0.00034 0.19238 0.01127 144 14 H 1S 0.00017 -0.11928 -0.11593 0.00020 -0.00003 145 2S -0.00019 -0.23145 -0.50418 0.00086 -0.00013 146 15 H 1S 0.00014 -0.24093 -0.19609 0.00037 -0.00008 147 2S 0.00029 0.17077 -0.16590 0.00035 0.00006 148 16 C 1S -0.01158 -0.01623 0.03213 -0.01714 0.03107 149 2S -0.15436 -0.22941 0.36969 -0.39375 0.54386 150 2PX -0.05256 -0.07329 0.05957 -0.15131 0.09512 151 2PY 0.04934 0.17139 0.02372 -0.03999 0.01698 152 2PZ -0.07062 0.00483 -0.05952 -0.03861 -0.12979 153 3S 1.47193 0.06277 -1.59479 2.18468 -0.30902 154 3PX -0.40258 0.13856 -0.34033 0.01508 -0.53431 155 3PY -1.15278 -0.06991 0.08449 -0.72545 -0.35261 156 3PZ -0.33238 -0.21918 -0.31373 -0.10182 0.10781 157 4XX 0.07249 -0.00079 0.06514 0.18211 0.16613 158 4YY -0.00269 0.10584 -0.14981 -0.08983 0.10132 159 4ZZ -0.05851 -0.13155 0.09432 -0.05430 -0.26317 160 4XY 0.20939 0.02067 -0.05339 0.16700 0.11190 161 4XZ -0.07610 0.05798 -0.00974 -0.12131 0.02426 162 4YZ -0.07454 0.09075 -0.00523 -0.01494 -0.03285 163 17 H 1S 0.13391 -0.15449 0.32463 0.03457 0.04676 164 2S 0.32532 0.10063 0.20599 -0.03472 0.24970 165 18 C 1S 0.02199 0.00081 0.00349 0.02730 0.03058 166 2S 0.31767 0.03288 -0.02500 0.39321 0.52208 167 2PX 0.03900 -0.03381 0.00945 0.05846 0.11426 168 2PY 0.03413 0.01311 -0.02489 0.01779 0.05704 169 2PZ -0.00275 -0.04827 0.01977 0.00877 -0.03628 170 3S -2.77936 0.01747 0.05165 -2.76720 -2.38046 171 3PX -1.27040 -0.20779 0.08787 -1.29992 -0.97161 172 3PY 1.34862 0.20617 -0.01368 1.39171 1.19307 173 3PZ -1.05975 -0.14411 0.09685 -1.07520 -0.72808 174 4XX -0.08335 -0.03045 -0.04194 -0.12971 -0.15600 175 4YY -0.01426 0.05870 -0.03690 -0.01720 -0.01849 176 4ZZ 0.07842 -0.04355 0.08367 0.12769 0.15145 177 4XY 0.00687 -0.02264 0.01617 -0.00002 -0.03232 178 4XZ 0.04108 0.15014 -0.03688 0.07154 0.16629 179 4YZ -0.00096 -0.10699 0.13192 0.03906 0.07310 180 19 H 1S -0.25471 -0.22679 0.11156 -0.24838 -0.23272 181 2S -0.55752 -0.11182 0.01412 -0.56615 -0.36290 182 20 C 1S 0.01155 -0.01621 0.03221 0.01701 -0.03106 183 2S 0.15393 -0.22919 0.37144 0.39233 -0.54389 184 2PX 0.05253 -0.07329 0.06019 0.15107 -0.09516 185 2PY 0.04941 -0.17142 -0.02385 -0.03993 0.01692 186 2PZ 0.07067 0.00471 -0.05943 0.03882 0.12980 187 3S -1.47000 0.06364 -1.60341 -2.17862 0.30876 188 3PX 0.40259 0.13792 -0.34038 -0.01393 0.53424 189 3PY -1.15250 0.07086 -0.08739 -0.72519 -0.35242 190 3PZ 0.33289 -0.21934 -0.31335 0.10299 -0.10793 191 4XX -0.07237 -0.00062 0.06456 -0.18232 -0.16606 192 4YY 0.00261 0.10590 -0.14945 0.09036 -0.10136 193 4ZZ 0.05848 -0.13176 0.09439 0.05396 0.26317 194 4XY 0.20956 -0.02080 0.05386 0.16683 0.11192 195 4XZ 0.07603 0.05796 -0.00931 0.12135 -0.02427 196 4YZ -0.07455 -0.09070 0.00528 -0.01497 -0.03288 197 21 H 1S -0.13407 -0.15436 0.32447 -0.03583 -0.04671 198 2S -0.32551 0.10098 0.20611 0.03392 -0.24947 199 22 C 1S -0.02200 0.00085 0.00340 -0.02731 -0.03057 200 2S -0.31782 0.03348 -0.02634 -0.39315 -0.52206 201 2PX -0.03890 -0.03370 0.00929 -0.05852 -0.11426 202 2PY 0.03409 -0.01316 0.02493 0.01768 0.05707 203 2PZ 0.00263 -0.04828 0.01971 -0.00886 0.03626 204 3S 2.77923 0.01395 0.06170 2.76696 2.38047 205 3PX 1.27064 -0.20930 0.09248 1.29978 0.97162 206 3PY 1.34883 -0.20777 0.01861 1.39167 1.19286 207 3PZ 1.05979 -0.14527 0.10076 1.07477 0.72794 208 4XX 0.08310 -0.03060 -0.04159 0.12988 0.15593 209 4YY 0.01427 0.05869 -0.03685 0.01732 0.01850 210 4ZZ -0.07820 -0.04341 0.08333 -0.12800 -0.15139 211 4XY 0.00643 0.02267 -0.01617 0.00004 -0.03237 212 4XZ -0.04116 0.15027 -0.03707 -0.07141 -0.16626 213 4YZ -0.00056 0.10692 -0.13178 0.03959 0.07315 214 23 H 1S 0.25487 -0.22707 0.11240 0.24795 0.23265 215 2S 0.55764 -0.11239 0.01613 0.56615 0.36282 146 147 148 149 150 V V V V V Eigenvalues -- 1.70207 1.77005 1.77206 1.79798 1.82734 1 1 C 1S -0.00534 0.00061 -0.02429 -0.00114 -0.00542 2 2S 0.02539 0.04763 -0.50180 -0.10466 -0.14322 3 2PX 0.25013 -0.00684 0.02955 0.04572 -0.06761 4 2PY 0.07530 0.02110 -0.17211 -0.02359 0.02466 5 2PZ 0.12588 -0.00884 0.01624 -0.02874 -0.04255 6 3S -0.18263 -0.09469 0.03668 0.55967 1.32649 7 3PX -0.87238 0.15578 -0.29322 -0.04696 0.67504 8 3PY 0.39703 -0.08854 2.50003 -0.46969 -0.43588 9 3PZ -0.49742 0.10172 -0.04284 -0.07782 0.45984 10 4XX 0.02355 0.10678 0.08480 -0.03919 0.03534 11 4YY -0.03851 0.00620 -0.08508 0.04036 -0.02318 12 4ZZ 0.04901 -0.11064 0.04000 -0.00871 -0.02172 13 4XY -0.18097 0.00485 -0.04966 -0.02899 0.13777 14 4XZ -0.13750 -0.07546 0.13206 0.07436 0.12654 15 4YZ -0.21348 -0.00306 -0.08506 -0.02551 0.12409 16 2 C 1S -0.00101 -0.00543 -0.01066 0.00256 -0.00782 17 2S -0.16399 -0.05958 -0.36168 -0.02765 0.06972 18 2PX -0.12932 -0.01384 -0.11803 -0.04064 0.13368 19 2PY 0.17923 -0.00308 -0.06406 0.01329 0.02445 20 2PZ -0.04992 0.00510 -0.09932 -0.00619 0.01914 21 3S -0.17305 0.28289 -0.09169 -0.12265 0.42068 22 3PX -0.08179 0.09162 -0.42582 0.12442 -0.36459 23 3PY -0.18350 -0.09796 0.19102 0.14403 0.06906 24 3PZ 0.00086 -0.01342 -0.10256 0.13547 -0.15823 25 4XX 0.09227 0.09345 0.03993 -0.11209 -0.15768 26 4YY -0.11270 0.03883 -0.02983 0.05633 0.04843 27 4ZZ 0.03129 -0.15264 -0.05373 0.01686 0.10151 28 4XY -0.01132 -0.02417 0.00177 -0.01710 -0.03068 29 4XZ 0.08044 -0.04893 0.05510 0.03658 -0.03443 30 4YZ -0.12788 0.08126 -0.02297 -0.12744 -0.06279 31 3 C 1S -0.00103 -0.00540 0.01067 0.00257 0.00784 32 2S -0.16409 -0.05847 0.36176 -0.02768 -0.06952 33 2PX -0.12933 -0.01348 0.11807 -0.04066 -0.13368 34 2PY -0.17928 0.00286 -0.06407 -0.01326 0.02446 35 2PZ -0.04993 0.00540 0.09927 -0.00620 -0.01909 36 3S -0.17370 0.28268 0.09127 -0.12266 -0.42161 37 3PX -0.08249 0.09257 0.42562 0.12446 0.36458 38 3PY 0.18414 0.09874 0.19080 -0.14427 0.06862 39 3PZ 0.00036 -0.01339 0.10266 0.13537 0.15831 40 4XX 0.09226 0.09334 -0.04021 -0.11208 0.15758 41 4YY -0.11270 0.03892 0.02971 0.05631 -0.04844 42 4ZZ 0.03126 -0.15249 0.05421 0.01686 -0.10139 43 4XY 0.01129 0.02416 0.00169 0.01711 -0.03060 44 4XZ 0.08043 -0.04910 -0.05491 0.03662 0.03439 45 4YZ 0.12790 -0.08130 -0.02280 0.12745 -0.06253 46 4 C 1S -0.00536 0.00068 0.02429 -0.00114 0.00542 47 2S 0.02503 0.04904 0.50173 -0.10463 0.14306 48 2PX 0.25015 -0.00692 -0.02958 0.04574 0.06767 49 2PY -0.07530 -0.02163 -0.17207 0.02360 0.02471 50 2PZ 0.12587 -0.00889 -0.01622 -0.02873 0.04253 51 3S -0.18036 -0.09390 -0.03653 0.55923 -1.32615 52 3PX -0.87213 0.15664 0.29317 -0.04727 -0.67539 53 3PY -0.39819 0.09573 2.49998 0.46967 -0.43579 54 3PZ -0.49698 0.10192 0.04269 -0.07802 -0.46037 55 4XX 0.02362 0.10655 -0.08514 -0.03916 -0.03527 56 4YY -0.03854 0.00646 0.08508 0.04034 0.02315 57 4ZZ 0.04900 -0.11077 -0.03968 -0.00873 0.02168 58 4XY 0.18095 -0.00499 -0.04959 0.02905 0.13770 59 4XZ -0.13752 -0.07588 -0.13186 0.07435 -0.12644 60 4YZ 0.21345 0.00281 -0.08509 0.02553 0.12421 61 5 C 1S -0.00602 0.00056 -0.00079 -0.00275 -0.01236 62 2S 0.25564 0.01897 -0.06272 -0.03723 0.08192 63 2PX -0.12485 0.00343 0.00144 0.02897 -0.08472 64 2PY 0.13099 0.00523 -0.08177 0.02284 0.06394 65 2PZ -0.06558 -0.00729 0.01150 0.00980 -0.12161 66 3S 0.26396 -0.09871 1.13321 0.04225 0.18055 67 3PX 0.22565 -0.02670 -0.66790 -0.05651 -0.20043 68 3PY 0.19547 -0.06750 -0.38426 -0.10025 0.63565 69 3PZ 0.10463 0.06188 -0.50968 -0.02561 -0.04738 70 4XX -0.12826 0.14806 0.00792 0.03378 0.12298 71 4YY 0.11297 -0.01445 -0.03374 0.01051 0.02795 72 4ZZ 0.01128 -0.12281 0.03399 -0.04947 -0.12219 73 4XY 0.17838 -0.02840 0.00098 0.04845 0.03962 74 4XZ -0.24493 -0.06705 0.00860 0.07537 -0.15130 75 4YZ 0.15481 0.09349 0.02034 0.01941 0.03894 76 6 C 1S -0.00605 0.00055 0.00079 -0.00275 0.01236 77 2S 0.25520 0.01898 0.06268 -0.03716 -0.08203 78 2PX -0.12482 0.00345 -0.00148 0.02898 0.08474 79 2PY -0.13099 -0.00548 -0.08178 -0.02283 0.06395 80 2PZ -0.06555 -0.00731 -0.01148 0.00981 0.12160 81 3S 0.26709 -0.10106 -1.13304 0.04169 -0.18015 82 3PX 0.22415 -0.02514 0.66794 -0.05622 0.20029 83 3PY -0.19459 0.06671 -0.38437 0.10025 0.63546 84 3PZ 0.10357 0.06310 0.50942 -0.02539 0.04743 85 4XX -0.12830 0.14805 -0.00843 0.03379 -0.12272 86 4YY 0.11302 -0.01434 0.03378 0.01051 -0.02796 87 4ZZ 0.01129 -0.12292 -0.03356 -0.04949 0.12195 88 4XY -0.17835 0.02839 0.00089 -0.04844 0.03975 89 4XZ -0.24498 -0.06709 -0.00840 0.07540 0.15128 90 4YZ -0.15481 -0.09342 0.02062 -0.01941 0.03893 91 7 H 1S -0.00252 -0.02912 -0.04988 0.11522 -0.05081 92 2S -0.08261 -0.02169 0.01772 0.06150 -0.10722 93 8 H 1S -0.00268 -0.02903 0.04987 0.11522 0.05110 94 2S -0.08289 -0.02187 -0.01767 0.06153 0.10737 95 9 H 1S -0.12228 -0.01103 0.06446 -0.05135 -0.03432 96 2S -0.07458 0.01969 0.17800 0.04109 -0.06400 97 10 H 1S -0.12211 -0.01117 -0.06438 -0.05138 0.03434 98 2S -0.07413 0.01930 -0.17801 0.04102 0.06398 99 11 O 1S -0.00784 0.00125 0.04914 0.01178 -0.01514 100 2S -0.11613 0.03796 0.89595 0.26605 -0.33464 101 2PX -0.12952 -0.01527 0.02043 -0.03090 -0.06334 102 2PY -0.02145 -0.00610 -0.07161 -0.01851 0.07653 103 2PZ -0.11208 -0.00752 0.04514 -0.01026 -0.06345 104 3S 0.52883 -0.10525 -3.16202 -0.89882 1.13123 105 3PX 0.29747 -0.00065 0.04086 0.07993 0.14999 106 3PY -0.14024 0.03246 0.87447 0.27230 -0.37077 107 3PZ 0.23102 -0.00849 -0.13796 -0.00387 0.17305 108 4XX -0.07576 0.43585 0.02501 -0.14106 0.27127 109 4YY -0.03685 0.02444 0.31978 0.08398 -0.09127 110 4ZZ 0.04663 -0.44213 0.18905 0.19440 -0.37586 111 4XY -0.09448 -0.09067 0.06860 0.02158 -0.17005 112 4XZ -0.08401 -0.21083 -0.34254 0.16407 -0.33552 113 4YZ -0.11233 -0.04142 0.10852 -0.07644 -0.09235 114 12 O 1S -0.00784 0.00110 -0.04914 0.01179 0.01514 115 2S -0.11620 0.03519 -0.89600 0.26616 0.33467 116 2PX -0.12951 -0.01532 -0.02041 -0.03088 0.06339 117 2PY 0.02140 0.00586 -0.07163 0.01854 0.07655 118 2PZ -0.11212 -0.00766 -0.04511 -0.01024 0.06339 119 3S 0.52876 -0.09558 3.16208 -0.89916 -1.13138 120 3PX 0.29752 -0.00079 -0.04077 0.07984 -0.15005 121 3PY 0.14033 -0.02973 0.87451 -0.27243 -0.37082 122 3PZ 0.23113 -0.00805 0.13793 -0.00393 -0.17291 123 4XX -0.07579 0.43578 -0.02634 -0.14104 -0.27115 124 4YY -0.03689 0.02344 -0.31983 0.08402 0.09125 125 4ZZ 0.04667 -0.44270 -0.18768 0.19440 0.37580 126 4XY 0.09445 0.09080 0.06831 -0.02159 -0.17008 127 4XZ -0.08399 -0.20980 0.34320 0.16409 0.33547 128 4YZ 0.11235 0.04175 0.10833 0.07642 -0.09222 129 13 C 1S -0.02083 -0.00775 0.00001 -0.01069 0.00000 130 2S -0.26786 -0.33423 0.00052 -0.52768 0.00002 131 2PX -0.02014 -0.00989 0.00002 0.08368 -0.00001 132 2PY 0.00001 0.00006 0.03372 0.00002 0.08493 133 2PZ -0.00796 0.05288 -0.00007 0.09113 -0.00003 134 3S 0.87835 0.94718 -0.00148 1.42956 -0.00004 135 3PX 0.13729 -0.30326 0.00042 -1.05764 0.00011 136 3PY 0.00008 0.00001 -0.01470 0.00000 -0.09911 137 3PZ -0.13111 -0.22214 0.00030 -0.19528 0.00014 138 4XX 0.03297 -0.11176 0.00016 -0.20676 0.00005 139 4YY 0.08930 0.03580 -0.00007 0.02329 0.00001 140 4ZZ -0.11496 0.08462 -0.00010 0.19146 -0.00006 141 4XY 0.00003 0.00023 0.14180 0.00004 0.06368 142 4XZ -0.09658 0.02576 -0.00002 0.02345 -0.00003 143 4YZ -0.00003 0.00019 0.12183 0.00005 0.13076 144 14 H 1S -0.13280 0.12953 -0.00019 0.28068 -0.00001 145 2S -0.02401 -0.09773 0.00019 0.14306 -0.00012 146 15 H 1S -0.06564 -0.09286 0.00015 -0.26377 -0.00001 147 2S -0.03920 -0.10743 0.00016 -0.34224 0.00001 148 16 C 1S 0.01543 0.00387 -0.01526 0.01249 -0.00474 149 2S 0.26202 -0.00770 -0.09700 -0.00845 0.08188 150 2PX 0.05168 0.02631 0.00301 -0.01183 0.01628 151 2PY 0.03937 0.02602 -0.01121 0.02804 -0.05665 152 2PZ -0.03018 -0.01378 0.04091 0.01763 0.01764 153 3S -0.82650 -0.45844 0.52336 -0.78167 -0.25219 154 3PX -0.32033 0.10921 -0.10799 0.27549 0.13270 155 3PY -0.18830 0.30989 -0.31088 0.36955 0.23710 156 3PZ -0.06383 0.00194 -0.19470 -0.16426 0.06538 157 4XX -0.02381 -0.00723 0.04969 0.05788 0.00457 158 4YY -0.04126 0.03486 -0.01934 -0.01672 -0.03285 159 4ZZ 0.06215 -0.05907 -0.01482 -0.04092 0.02655 160 4XY -0.00405 -0.14055 -0.06413 -0.36597 0.04624 161 4XZ 0.00375 0.14586 -0.07079 0.13143 -0.02412 162 4YZ 0.03159 0.03722 0.15209 0.02910 0.09954 163 17 H 1S 0.15165 -0.00267 0.04236 0.06609 -0.03183 164 2S 0.22093 -0.11880 0.01256 -0.05631 -0.08995 165 18 C 1S -0.00058 -0.00503 0.00206 0.00291 -0.00556 166 2S -0.03726 -0.12732 -0.06243 -0.19004 -0.17189 167 2PX -0.02781 0.00328 -0.02809 0.04201 -0.03870 168 2PY -0.03145 0.05865 0.01538 0.10878 0.01596 169 2PZ 0.00583 0.01575 0.01026 0.10135 -0.01803 170 3S 0.07544 0.23961 -0.34977 0.22464 0.70683 171 3PX 0.03669 0.17283 -0.16309 0.23381 0.24140 172 3PY 0.10602 -0.14360 0.12961 -0.28131 -0.15219 173 3PZ -0.05116 0.13261 -0.23711 0.15105 0.13071 174 4XX 0.06112 -0.04359 -0.00869 -0.04705 0.00200 175 4YY -0.04394 0.08234 -0.01264 0.18551 -0.02190 176 4ZZ -0.00875 -0.07941 0.02848 -0.15774 0.01485 177 4XY -0.00173 0.05474 -0.02501 0.14259 -0.01963 178 4XZ -0.02809 0.05220 -0.02459 -0.11553 0.00963 179 4YZ 0.01124 0.09792 0.01275 0.21389 -0.00881 180 19 H 1S -0.01550 0.09771 -0.03587 0.30960 -0.02762 181 2S -0.04040 0.05252 -0.09507 0.04620 0.03794 182 20 C 1S 0.01541 0.00392 0.01524 0.01250 0.00473 183 2S 0.26177 -0.00747 0.09701 -0.00839 -0.08192 184 2PX 0.05161 0.02629 -0.00308 -0.01182 -0.01636 185 2PY -0.03934 -0.02605 -0.01112 -0.02806 -0.05659 186 2PZ -0.03015 -0.01389 -0.04086 0.01761 -0.01766 187 3S -0.82594 -0.45995 -0.52198 -0.78208 0.25271 188 3PX -0.32002 0.10957 0.10767 0.27550 -0.13269 189 3PY 0.18822 -0.31085 -0.31007 -0.36970 0.23725 190 3PZ -0.06393 0.00254 0.19478 -0.16414 -0.06555 191 4XX -0.02379 -0.00736 -0.04969 0.05792 -0.00453 192 4YY -0.04134 0.03486 0.01928 -0.01676 0.03279 193 4ZZ 0.06221 -0.05898 0.01497 -0.04092 -0.02648 194 4XY 0.00401 0.14038 -0.06455 0.36599 0.04619 195 4XZ 0.00370 0.14605 0.07040 0.13145 0.02394 196 4YZ -0.03154 -0.03675 0.15220 -0.02903 0.09956 197 21 H 1S 0.15162 -0.00281 -0.04238 0.06609 0.03190 198 2S 0.22077 -0.11884 -0.01230 -0.05631 0.08992 199 22 C 1S -0.00058 -0.00504 -0.00204 0.00290 0.00557 200 2S -0.03734 -0.12715 0.06281 -0.19004 0.17201 201 2PX -0.02781 0.00336 0.02809 0.04202 0.03870 202 2PY 0.03146 -0.05859 0.01555 -0.10876 0.01601 203 2PZ 0.00584 0.01573 -0.01031 0.10137 0.01804 204 3S 0.07571 0.24081 0.34912 0.22500 -0.70712 205 3PX 0.03669 0.17340 0.16262 0.23404 -0.24162 206 3PY -0.10589 0.14404 0.12918 0.28141 -0.15226 207 3PZ -0.05110 0.13334 0.23672 0.15116 -0.13083 208 4XX 0.06109 -0.04356 0.00882 -0.04707 -0.00201 209 4YY -0.04394 0.08239 0.01241 0.18553 0.02184 210 4ZZ -0.00873 -0.07950 -0.02828 -0.15773 -0.01472 211 4XY 0.00170 -0.05481 -0.02485 -0.14259 -0.01955 212 4XZ -0.02812 0.05224 0.02446 -0.11556 -0.00976 213 4YZ -0.01121 -0.09789 0.01304 -0.21389 -0.00872 214 23 H 1S -0.01548 0.09784 0.03557 0.30964 0.02757 215 2S -0.04040 0.05282 0.09492 0.04626 -0.03800 151 152 153 154 155 V V V V V Eigenvalues -- 1.83857 1.84605 1.87609 1.89138 1.89569 1 1 C 1S -0.00255 -0.00382 -0.01503 0.00887 0.00603 2 2S 0.22612 -0.03784 -0.35008 0.25565 0.07296 3 2PX -0.07968 -0.09561 0.05231 -0.03250 0.06186 4 2PY 0.06712 -0.00474 -0.06763 0.03079 0.11017 5 2PZ 0.03308 -0.03530 -0.02435 -0.05472 0.03879 6 3S -0.69545 0.52505 1.81077 -0.74099 0.81469 7 3PX 0.35568 1.06176 -0.03736 0.96470 -0.92488 8 3PY 0.17015 -0.49381 -0.78046 -0.62468 -2.28615 9 3PZ 0.61467 0.50219 -0.06623 0.10351 -0.91613 10 4XX -0.03690 -0.07043 0.00607 -0.13378 0.02864 11 4YY -0.00022 0.02807 0.07936 0.11396 -0.02792 12 4ZZ 0.03734 0.02422 -0.07944 -0.00911 -0.05388 13 4XY -0.07643 0.21833 -0.04129 0.10685 -0.19838 14 4XZ -0.13060 0.14580 0.15985 -0.07211 0.15727 15 4YZ 0.13238 0.14454 0.01310 -0.07992 -0.13003 16 2 C 1S -0.02122 -0.00641 0.00907 -0.03769 0.02533 17 2S -0.21111 0.11866 0.14794 -0.38408 -0.05646 18 2PX 0.02379 0.09670 -0.11648 0.10652 -0.03398 19 2PY 0.00097 -0.05782 0.00200 0.00157 0.13662 20 2PZ -0.05072 0.07081 -0.03385 -0.02062 -0.07866 21 3S 1.06595 0.79600 -0.15386 1.68301 0.20732 22 3PX 0.06032 0.25266 0.23013 -0.02064 -0.18185 23 3PY -0.49067 0.28044 0.69081 -0.43385 0.99994 24 3PZ -0.10569 0.35376 0.24473 0.45880 0.14079 25 4XX 0.12538 0.03930 -0.03031 -0.09701 0.08228 26 4YY -0.00321 0.03255 -0.00610 -0.13470 0.00746 27 4ZZ -0.10479 -0.06045 0.00593 0.26638 -0.07141 28 4XY 0.07404 -0.02515 -0.02288 0.06177 -0.11183 29 4XZ -0.02195 -0.15073 0.12566 -0.03653 0.08997 30 4YZ 0.28092 0.07295 0.02893 -0.08176 -0.01036 31 3 C 1S -0.02122 0.00639 -0.00906 -0.03773 -0.02523 32 2S -0.21098 -0.11885 -0.14782 -0.38424 0.05806 33 2PX 0.02375 -0.09665 0.11646 0.10661 0.03408 34 2PY -0.00089 -0.05782 0.00199 -0.00147 0.13656 35 2PZ -0.05068 -0.07086 0.03387 -0.02054 0.07891 36 3S 1.06540 -0.79495 0.15349 1.68376 -0.21270 37 3PX 0.06019 -0.25272 -0.23015 -0.02060 0.18073 38 3PY 0.49060 0.28104 0.69085 0.43486 0.99918 39 3PZ -0.10549 -0.35390 -0.24494 0.45885 -0.14229 40 4XX 0.12553 -0.03917 0.03035 -0.09709 -0.08246 41 4YY -0.00321 -0.03256 0.00617 -0.13468 -0.00726 42 4ZZ -0.10496 0.06036 -0.00607 0.26643 0.07133 43 4XY -0.07403 -0.02527 -0.02292 -0.06190 -0.11173 44 4XZ -0.02211 0.15068 -0.12563 -0.03668 -0.09054 45 4YZ -0.28101 0.07266 0.02888 0.08177 -0.01026 46 4 C 1S -0.00257 0.00381 0.01502 0.00887 -0.00608 47 2S 0.22591 0.03806 0.35004 0.25566 -0.07314 48 2PX -0.07971 0.09552 -0.05232 -0.03258 -0.06174 49 2PY -0.06705 -0.00482 -0.06763 -0.03070 0.11018 50 2PZ 0.03307 0.03533 0.02437 -0.05476 -0.03856 51 3S -0.69500 -0.52586 -1.81064 -0.74216 -0.81475 52 3PX 0.35596 -1.06141 0.03704 0.96596 0.92193 53 3PY -0.17127 -0.49428 -0.78089 0.62233 -2.29101 54 3PZ 0.61473 -0.50162 0.06630 0.10451 0.91488 55 4XX -0.03696 0.07042 -0.00604 -0.13388 -0.02858 56 4YY -0.00023 -0.02810 -0.07937 0.11401 0.02780 57 4ZZ 0.03744 -0.02418 0.07943 -0.00903 0.05404 58 4XY 0.07632 0.21836 -0.04127 -0.10706 -0.19845 59 4XZ -0.13053 -0.14594 -0.15987 -0.07227 -0.15746 60 4YZ -0.13238 0.14444 0.01307 0.07979 -0.13006 61 5 C 1S 0.00106 -0.01243 -0.00354 -0.00193 0.01853 62 2S 0.11810 0.12432 -0.06841 0.06446 0.01874 63 2PX -0.01720 -0.14859 -0.01119 -0.02946 0.05352 64 2PY 0.01770 0.06173 0.00504 0.00498 0.06249 65 2PZ 0.01589 -0.06650 -0.00008 0.01144 0.04256 66 3S -0.38508 0.13347 -0.18193 -0.22732 -2.40390 67 3PX 0.21722 -0.11301 -0.20130 -0.10161 1.06299 68 3PY -0.12883 0.58991 0.57786 -0.21276 0.87975 69 3PZ -0.02521 -0.25428 -0.18310 0.04622 0.75266 70 4XX -0.27379 -0.14963 -0.04023 0.21724 0.02459 71 4YY -0.00891 0.03342 -0.00755 -0.05747 -0.06111 72 4ZZ 0.28229 0.14418 0.07164 -0.15020 0.02659 73 4XY 0.15760 0.08015 0.01894 -0.02632 0.00995 74 4XZ 0.05023 -0.12874 -0.06388 0.00809 0.11285 75 4YZ 0.00149 -0.00009 0.00684 0.10807 0.01396 76 6 C 1S 0.00105 0.01244 0.00354 -0.00195 -0.01854 77 2S 0.11805 -0.12417 0.06842 0.06443 -0.01867 78 2PX -0.01729 0.14858 0.01121 -0.02951 -0.05322 79 2PY -0.01770 0.06172 0.00504 -0.00492 0.06271 80 2PZ 0.01593 0.06652 0.00009 0.01140 -0.04238 81 3S -0.38384 -0.13389 0.18195 -0.22477 2.40546 82 3PX 0.21678 0.11336 0.20147 -0.10269 -1.06208 83 3PY 0.12924 0.58991 0.57771 0.21369 0.87751 84 3PZ -0.02582 0.25435 0.18315 0.04540 -0.75205 85 4XX -0.27408 0.14939 0.04014 0.21718 -0.02440 86 4YY -0.00888 -0.03345 0.00756 -0.05740 0.06103 87 4ZZ 0.28258 -0.14392 -0.07156 -0.15021 -0.02661 88 4XY -0.15765 0.07995 0.01885 0.02630 0.00924 89 4XZ 0.05024 0.12879 0.06392 0.00795 -0.11237 90 4YZ -0.00147 -0.00011 0.00684 -0.10804 0.01360 91 7 H 1S -0.31244 0.11824 0.11598 -0.14377 0.11759 92 2S -0.15864 0.18453 0.23588 -0.13495 0.07937 93 8 H 1S -0.31232 -0.11858 -0.11601 -0.14392 -0.11704 94 2S -0.15846 -0.18473 -0.23592 -0.13514 -0.07940 95 9 H 1S -0.05919 0.02709 0.00350 -0.02662 -0.21313 96 2S 0.01279 -0.02678 -0.02047 0.06309 -0.36458 97 10 H 1S -0.05910 -0.02720 -0.00359 -0.02638 0.21181 98 2S 0.01297 0.02675 0.02043 0.06348 0.36404 99 11 O 1S -0.00730 -0.01092 -0.02340 0.00905 -0.03880 100 2S -0.13077 -0.16526 -0.39484 0.10195 -0.77089 101 2PX -0.04299 -0.13191 0.01449 0.06974 0.10877 102 2PY 0.03743 0.01050 -0.00297 0.04556 0.09481 103 2PZ 0.06426 -0.07014 0.00565 -0.06095 0.08114 104 3S 0.49909 0.72965 1.61189 -0.48568 2.84962 105 3PX -0.00237 0.31109 -0.08557 -0.20929 -0.37386 106 3PY -0.17107 -0.21098 -0.47587 0.10617 -0.77554 107 3PZ -0.15426 0.18279 0.02117 0.06094 -0.17752 108 4XX -0.16751 -0.42948 -0.17543 -0.05893 -0.17012 109 4YY 0.01925 -0.03554 -0.10736 0.02226 -0.25798 110 4ZZ 0.06159 0.36282 0.06713 0.08745 0.00114 111 4XY -0.10297 -0.13447 -0.02765 0.14049 0.12252 112 4XZ 0.01786 -0.00939 -0.31391 -0.04549 -0.08401 113 4YZ 0.19036 -0.07644 0.08369 -0.14954 0.13214 114 12 O 1S -0.00729 0.01091 0.02339 0.00909 0.03872 115 2S -0.13046 0.16500 0.39474 0.10275 0.76942 116 2PX -0.04307 0.13188 -0.01451 0.06960 -0.10873 117 2PY -0.03740 0.01045 -0.00298 -0.04547 0.09476 118 2PZ 0.06425 0.07020 -0.00562 -0.06104 -0.08107 119 3S 0.49800 -0.72867 -1.61146 -0.48865 -2.84401 120 3PX -0.00217 -0.31116 0.08559 -0.20885 0.37389 121 3PY 0.17080 -0.21066 -0.47577 -0.10697 -0.77408 122 3PZ -0.15426 -0.18291 -0.02120 0.06113 0.17773 123 4XX -0.16819 0.42926 0.17539 -0.05877 0.17014 124 4YY 0.01935 0.03554 0.10735 0.02255 0.25750 125 4ZZ 0.06234 -0.36275 -0.06715 0.08745 -0.00145 126 4XY 0.10298 -0.13443 -0.02759 -0.14036 0.12270 127 4XZ 0.01800 0.00940 0.31394 -0.04532 0.08427 128 4YZ -0.19040 -0.07662 0.08359 0.14968 0.13201 129 13 C 1S 0.01133 0.00001 0.00000 -0.01333 0.00002 130 2S 0.07871 0.00009 -0.00002 0.08331 -0.00005 131 2PX 0.03344 0.00001 -0.00001 -0.02079 0.00001 132 2PY 0.00005 0.07741 -0.29908 0.00010 0.23431 133 2PZ 0.04732 0.00001 0.00003 -0.08353 0.00013 134 3S -0.25373 -0.00024 -0.00017 0.98577 -0.00109 135 3PX -0.11099 0.00002 0.00007 -0.31358 0.00018 136 3PY -0.00004 0.02426 0.01512 0.00003 -0.18409 137 3PZ -0.25603 -0.00012 0.00008 -0.67684 0.00027 138 4XX -0.09242 -0.00002 0.00000 -0.14767 0.00003 139 4YY 0.00451 0.00000 0.00000 -0.12101 0.00024 140 4ZZ 0.07872 0.00002 0.00000 0.25791 -0.00028 141 4XY -0.00001 0.13024 -0.16219 0.00001 0.20081 142 4XZ 0.10003 0.00006 -0.00005 0.20639 -0.00010 143 4YZ 0.00004 0.09676 -0.36563 0.00002 0.19415 144 14 H 1S 0.00469 -0.00003 0.00001 -0.05454 0.00009 145 2S 0.27352 0.00014 -0.00003 0.26384 0.00000 146 15 H 1S 0.10479 0.00008 -0.00002 0.04177 0.00011 147 2S 0.02593 0.00004 0.00001 0.00623 0.00011 148 16 C 1S 0.00339 -0.00386 0.00939 0.02911 0.00480 149 2S -0.00616 0.18120 -0.26649 0.32507 0.38850 150 2PX 0.07912 0.04211 -0.09933 0.08140 0.06293 151 2PY 0.05158 -0.01254 0.12693 0.04243 -0.16585 152 2PZ 0.02765 0.02562 -0.13271 0.00247 0.05905 153 3S -0.34089 -0.39448 0.49870 -1.64502 -1.40294 154 3PX 0.01061 -0.08607 0.06668 0.11476 0.42251 155 3PY 0.15532 -0.03417 -0.69435 0.97406 1.09494 156 3PZ 0.19860 -0.01635 0.21601 0.45144 0.30031 157 4XX -0.04244 0.00427 -0.04036 -0.10288 0.01811 158 4YY 0.06526 -0.00952 0.02326 0.14437 -0.12004 159 4ZZ -0.07817 -0.02235 0.02514 -0.10697 0.06542 160 4XY 0.00799 0.03156 -0.06351 0.14946 0.17916 161 4XZ 0.21046 -0.01007 0.13962 0.19281 0.02097 162 4YZ 0.00851 0.11022 -0.30038 0.10068 0.09794 163 17 H 1S -0.08142 -0.01913 0.15807 -0.24184 -0.13476 164 2S -0.02129 0.12298 0.17202 -0.20726 -0.22551 165 18 C 1S -0.01200 0.00073 0.00200 -0.01692 -0.00886 166 2S -0.13175 -0.12309 0.26507 -0.03781 -0.36084 167 2PX -0.02175 -0.04396 0.05474 0.01070 -0.07181 168 2PY 0.05270 0.04068 -0.11066 -0.00839 0.06653 169 2PZ -0.03584 -0.02632 0.02208 -0.00644 -0.08481 170 3S 0.29287 0.26740 -1.06490 0.85655 2.21554 171 3PX 0.21697 0.16651 -0.34453 0.48179 0.84684 172 3PY -0.08855 -0.05893 0.61681 0.00416 -0.75835 173 3PZ 0.16273 0.07622 -0.19930 0.29961 0.77381 174 4XX 0.00270 0.02550 -0.05782 0.18448 -0.00783 175 4YY 0.05013 -0.03387 0.07123 -0.13583 -0.07995 176 4ZZ -0.12412 0.00883 -0.03020 -0.08502 0.07941 177 4XY 0.07199 -0.03665 0.11126 0.02903 -0.01780 178 4XZ 0.18064 0.00715 -0.01927 0.21264 0.07578 179 4YZ 0.07827 -0.00217 0.01056 0.03497 -0.02310 180 19 H 1S 0.02653 -0.02423 0.03947 -0.04604 0.01689 181 2S 0.08675 0.04853 -0.15761 0.12657 0.32540 182 20 C 1S 0.00338 0.00386 -0.00940 0.02908 -0.00486 183 2S -0.00630 -0.18117 0.26637 0.32447 -0.38915 184 2PX 0.07910 -0.04202 0.09935 0.08136 -0.06328 185 2PY -0.05165 -0.01259 0.12690 -0.04256 -0.16580 186 2PZ 0.02764 -0.02560 0.13273 0.00246 -0.05916 187 3S -0.34036 0.39412 -0.49831 -1.64258 1.40571 188 3PX 0.01037 0.08602 -0.06682 0.11404 -0.42207 189 3PY -0.15474 -0.03427 -0.69401 -0.97262 1.09629 190 3PZ 0.19846 0.01662 -0.21607 0.45093 -0.30094 191 4XX -0.04245 -0.00432 0.04039 -0.10288 -0.01790 192 4YY 0.06527 0.00960 -0.02330 0.14441 0.11992 193 4ZZ -0.07819 0.02227 -0.02512 -0.10700 -0.06537 194 4XY -0.00789 0.03147 -0.06344 -0.14927 0.17943 195 4XZ 0.21047 0.01029 -0.13965 0.19278 -0.02114 196 4YZ -0.00850 0.11021 -0.30038 -0.10071 0.09823 197 21 H 1S -0.08134 0.01903 -0.15802 -0.24169 0.13495 198 2S -0.02110 -0.12295 -0.17188 -0.20701 0.22586 199 22 C 1S -0.01200 -0.00074 -0.00200 -0.01691 0.00889 200 2S -0.13168 0.12299 -0.26511 -0.03750 0.36085 201 2PX -0.02176 0.04393 -0.05476 0.01070 0.07170 202 2PY -0.05269 0.04065 -0.11067 0.00844 0.06644 203 2PZ -0.03582 0.02626 -0.02207 -0.00638 0.08469 204 3S 0.29206 -0.26707 1.06471 0.85377 -2.21673 205 3PX 0.21676 -0.16632 0.34452 0.48075 -0.84771 206 3PY 0.08832 -0.05891 0.61681 -0.00494 -0.75825 207 3PZ 0.16247 -0.07607 0.19921 0.29860 -0.77409 208 4XX 0.00273 -0.02549 0.05781 0.18453 0.00738 209 4YY 0.05015 0.03388 -0.07119 -0.13578 0.08024 210 4ZZ -0.12416 -0.00893 0.03016 -0.08513 -0.07920 211 4XY -0.07199 -0.03670 0.11119 -0.02907 -0.01749 212 4XZ 0.18058 -0.00692 0.01923 0.21256 -0.07597 213 4YZ -0.07830 -0.00222 0.01053 -0.03501 -0.02283 214 23 H 1S 0.02655 0.02419 -0.03941 -0.04607 -0.01710 215 2S 0.08668 -0.04845 0.15758 0.12620 -0.32546 156 157 158 159 160 V V V V V Eigenvalues -- 1.89791 1.90943 1.93126 1.95700 1.98326 1 1 C 1S -0.01702 -0.00675 0.02111 0.00077 -0.00869 2 2S 0.06284 -0.11594 0.01110 -0.18239 0.21524 3 2PX 0.03338 -0.01125 -0.05504 0.00325 -0.12678 4 2PY 0.01604 0.01558 -0.01076 -0.01962 0.13995 5 2PZ 0.08165 -0.00965 -0.01598 0.01375 -0.03468 6 3S -0.44680 0.86667 -1.29637 0.07571 -0.31979 7 3PX -0.78801 0.24768 0.12250 -0.59414 0.65727 8 3PY 1.70831 -0.23039 1.47784 1.50014 0.85006 9 3PZ -0.50395 0.13922 0.12315 -0.16020 0.30648 10 4XX -0.03057 0.02258 0.10980 0.16161 -0.00885 11 4YY -0.00708 -0.02293 -0.21049 -0.21018 -0.10510 12 4ZZ 0.05066 0.06840 0.16194 0.15350 0.13912 13 4XY 0.07245 -0.00343 0.03711 0.03121 0.07029 14 4XZ -0.10883 -0.04355 0.01445 -0.01756 -0.07263 15 4YZ -0.00305 -0.02094 -0.04737 -0.01806 -0.03610 16 2 C 1S 0.02429 0.00937 0.00696 0.03488 -0.01836 17 2S 0.47152 0.19009 -0.15522 0.44586 -0.11473 18 2PX 0.07558 0.01012 0.02067 -0.05472 0.00717 19 2PY -0.00422 0.08140 0.07663 0.00959 -0.10523 20 2PZ 0.09726 -0.01021 -0.02586 0.03818 -0.01550 21 3S -1.49420 -0.22860 0.29833 -1.57725 0.65066 22 3PX -0.48938 -0.07415 -0.18728 -0.15355 -0.30786 23 3PY 0.15672 0.00024 -0.46384 0.25971 -0.30443 24 3PZ -0.44577 0.05916 0.00328 -0.28404 -0.20921 25 4XX -0.14000 0.15509 0.00566 -0.08265 -0.27921 26 4YY 0.06849 -0.22614 0.00649 0.04387 0.18666 27 4ZZ 0.04509 0.13649 0.05037 0.01864 0.03907 28 4XY -0.02797 0.09139 -0.10242 -0.09504 0.15756 29 4XZ -0.23043 -0.13417 -0.21280 -0.21069 0.05769 30 4YZ -0.04340 -0.02426 -0.11344 -0.07222 0.26294 31 3 C 1S 0.02434 0.00937 0.00694 0.03488 -0.01832 32 2S 0.47139 0.19003 -0.15545 0.44582 -0.11406 33 2PX 0.07552 0.01009 0.02069 -0.05472 0.00713 34 2PY 0.00391 -0.08144 -0.07666 -0.00957 0.10510 35 2PZ 0.09709 -0.01023 -0.02588 0.03818 -0.01546 36 3S -1.49308 -0.22835 0.29958 -1.57663 0.64648 37 3PX -0.48945 -0.07414 -0.18707 -0.15307 -0.30921 38 3PY -0.15925 -0.00062 0.46366 -0.25998 0.30555 39 3PZ -0.44523 0.05922 0.00356 -0.28394 -0.20988 40 4XX -0.13981 0.15513 0.00570 -0.08259 -0.27949 41 4YY 0.06851 -0.22612 0.00648 0.04385 0.18674 42 4ZZ 0.04494 0.13645 0.05036 0.01862 0.03920 43 4XY 0.02825 -0.09140 0.10239 0.09501 -0.15717 44 4XZ -0.23019 -0.13415 -0.21280 -0.21061 0.05732 45 4YZ 0.04341 0.02427 0.11348 0.07222 -0.26295 46 4 C 1S -0.01700 -0.00675 0.02112 0.00077 -0.00869 47 2S 0.06308 -0.11588 0.01123 -0.18230 0.21498 48 2PX 0.03352 -0.01122 -0.05504 0.00325 -0.12682 49 2PY -0.01630 -0.01562 0.01075 0.01963 -0.14013 50 2PZ 0.08174 -0.00963 -0.01599 0.01375 -0.03467 51 3S -0.44508 0.86680 -1.29699 0.07535 -0.31831 52 3PX -0.79005 0.24737 0.12257 -0.59419 0.65659 53 3PY -1.70217 0.23119 -1.47730 -1.49928 -0.85270 54 3PZ -0.50602 0.13892 0.12319 -0.16015 0.30615 55 4XX -0.03054 0.02258 0.10976 0.16158 -0.00865 56 4YY -0.00707 -0.02294 -0.21045 -0.21009 -0.10569 57 4ZZ 0.05047 0.06838 0.16192 0.15341 0.13963 58 4XY -0.07202 0.00349 -0.03715 -0.03124 -0.07038 59 4XZ -0.10842 -0.04350 0.01446 -0.01754 -0.07266 60 4YZ 0.00334 0.02099 0.04737 0.01804 0.03624 61 5 C 1S -0.00878 0.01324 0.00638 0.01460 0.01387 62 2S 0.04110 0.18668 -0.07413 0.06413 0.21494 63 2PX 0.11719 -0.02471 -0.03065 0.02414 -0.01555 64 2PY -0.08791 0.02022 -0.01367 -0.06211 -0.01326 65 2PZ 0.08008 -0.01234 -0.01645 -0.00261 -0.00150 66 3S 0.68170 -0.76002 -0.05476 -0.08724 -0.83740 67 3PX 0.32000 0.01276 0.14276 0.22346 0.26121 68 3PY 0.94947 -0.44041 0.25602 0.39174 -0.16421 69 3PZ 0.23960 0.01603 0.09541 0.14383 0.23936 70 4XX 0.15475 -0.00663 -0.11205 -0.02788 -0.00403 71 4YY -0.05468 -0.06912 0.12929 0.00182 -0.00454 72 4ZZ -0.07000 0.08960 -0.03118 0.05961 -0.00353 73 4XY 0.31405 -0.03142 -0.17970 -0.03774 0.03547 74 4XZ 0.24429 -0.17490 -0.13384 -0.13471 -0.21962 75 4YZ 0.21688 -0.01576 -0.13123 -0.06128 0.05104 76 6 C 1S -0.00873 0.01325 0.00638 0.01461 0.01385 77 2S 0.04124 0.18668 -0.07407 0.06424 0.21458 78 2PX 0.11729 -0.02469 -0.03065 0.02414 -0.01557 79 2PY 0.08774 -0.02023 0.01368 0.06211 0.01311 80 2PZ 0.08017 -0.01232 -0.01645 -0.00263 -0.00149 81 3S 0.67538 -0.76085 -0.05543 -0.08819 -0.83425 82 3PX 0.32265 0.01316 0.14298 0.22375 0.26054 83 3PY -0.95201 0.44017 -0.25635 -0.39223 0.16582 84 3PZ 0.24149 0.01630 0.09558 0.14409 0.23889 85 4XX 0.15476 -0.00662 -0.11206 -0.02787 -0.00391 86 4YY -0.05477 -0.06915 0.12926 0.00181 -0.00458 87 4ZZ -0.06995 0.08961 -0.03116 0.05960 -0.00358 88 4XY -0.31409 0.03142 0.17974 0.03777 -0.03564 89 4XZ 0.24448 -0.17486 -0.13383 -0.13474 -0.21937 90 4YZ -0.21693 0.01576 0.13124 0.06128 -0.05104 91 7 H 1S 0.14624 0.03237 0.06217 0.24167 -0.36843 92 2S -0.06257 0.08110 -0.10547 0.12314 -0.15569 93 8 H 1S 0.14656 0.03242 0.06216 0.24170 -0.36822 94 2S -0.06231 0.08113 -0.10549 0.12322 -0.15590 95 9 H 1S -0.61564 0.20849 0.15939 0.02708 0.07719 96 2S -0.21346 0.14096 -0.14123 -0.11764 -0.02206 97 10 H 1S -0.61615 0.20843 0.15937 0.02706 0.07702 98 2S -0.21442 0.14085 -0.14132 -0.11776 -0.02176 99 11 O 1S -0.02973 0.01250 -0.03347 -0.02280 -0.01666 100 2S -0.56535 0.10283 -0.45315 -0.40092 -0.23910 101 2PX 0.03695 0.00247 -0.00383 -0.01006 0.00922 102 2PY 0.05036 -0.01323 -0.10436 -0.09226 -0.05952 103 2PZ 0.00506 -0.00250 0.00879 0.02471 -0.02133 104 3S 2.13445 -0.54237 2.10063 1.69633 1.08384 105 3PX -0.02993 -0.01453 -0.09144 0.02129 -0.15302 106 3PY -0.58097 0.15170 -0.53736 -0.41612 -0.27159 107 3PZ 0.10589 -0.02158 0.03593 0.03244 0.03012 108 4XX -0.06834 0.22583 -0.14714 0.05486 0.02452 109 4YY -0.17342 0.00132 -0.17054 -0.17719 -0.08447 110 4ZZ -0.07104 -0.11657 0.08553 -0.03186 -0.05191 111 4XY -0.03458 0.06222 -0.00037 -0.03577 -0.00352 112 4XZ 0.02903 0.48622 -0.25468 0.13428 0.10416 113 4YZ -0.00457 -0.02171 0.04295 0.01968 -0.09513 114 12 O 1S -0.02983 0.01249 -0.03347 -0.02281 -0.01663 115 2S -0.56728 0.10258 -0.45321 -0.40102 -0.23903 116 2PX 0.03717 0.00251 -0.00383 -0.01006 0.00928 117 2PY -0.05056 0.01320 0.10438 0.09232 0.05909 118 2PZ 0.00524 -0.00248 0.00879 0.02471 -0.02133 119 3S 2.14176 -0.54143 2.10094 1.69696 1.08220 120 3PX -0.03069 -0.01468 -0.09137 0.02132 -0.15303 121 3PY 0.58293 -0.15145 0.53741 0.41624 0.27142 122 3PZ 0.10550 -0.02163 0.03594 0.03247 0.03000 123 4XX -0.06875 0.22578 -0.14711 0.05487 0.02438 124 4YY -0.17407 0.00124 -0.17057 -0.17724 -0.08438 125 4ZZ -0.07105 -0.11657 0.08549 -0.03188 -0.05187 126 4XY 0.03433 -0.06228 0.00038 0.03577 0.00347 127 4XZ 0.02882 0.48621 -0.25466 0.13427 0.10414 128 4YZ 0.00427 0.02163 -0.04294 -0.01967 0.09504 129 13 C 1S 0.01260 0.01508 0.02916 -0.00854 -0.03571 130 2S 0.02031 -0.04507 0.05796 0.26284 -0.34143 131 2PX -0.01860 0.03311 0.10197 0.01361 0.02904 132 2PY -0.00027 -0.00006 0.00000 -0.00002 0.00005 133 2PZ 0.07867 0.02984 0.05806 -0.05689 0.03967 134 3S -0.61975 -0.12794 -0.50785 -0.61493 1.64988 135 3PX 0.06139 0.15552 -0.29467 0.06081 -0.70294 136 3PY 0.00021 0.00004 0.00007 -0.00002 0.00000 137 3PZ -0.02941 -0.11499 -0.27642 0.39953 -0.75136 138 4XX -0.04784 -0.11753 -0.26643 0.17553 0.00544 139 4YY 0.12143 0.21955 0.11022 -0.23351 -0.34004 140 4ZZ -0.08845 -0.12297 0.13049 0.02658 0.34864 141 4XY -0.00024 -0.00003 -0.00003 -0.00004 0.00008 142 4XZ -0.03321 0.10127 0.27258 0.00133 0.05836 143 4YZ -0.00022 -0.00006 -0.00005 0.00002 0.00002 144 14 H 1S 0.05627 0.02986 0.12051 -0.10295 -0.11860 145 2S 0.10514 -0.01514 0.22637 0.04503 0.34865 146 15 H 1S 0.08248 0.22050 0.26668 -0.06049 -0.24522 147 2S 0.11165 -0.00023 -0.04853 -0.03137 -0.02464 148 16 C 1S -0.01530 0.00030 0.00417 -0.01646 0.01430 149 2S -0.16922 0.07866 0.07430 -0.44089 0.35294 150 2PX -0.10264 -0.01052 -0.10047 0.15529 -0.12813 151 2PY -0.00706 0.01622 -0.00252 0.04034 -0.08592 152 2PZ -0.03936 -0.07783 -0.11055 0.19700 -0.06208 153 3S 0.59548 -0.11471 -0.33264 0.98602 -1.18394 154 3PX 0.17755 -0.09072 0.30422 -0.06357 0.34712 155 3PY -0.15400 -0.05421 0.20562 -0.20850 0.81953 156 3PZ -0.04808 0.09769 0.40416 -0.33468 0.12573 157 4XX 0.03807 -0.08521 -0.12038 0.13347 0.02094 158 4YY 0.01027 0.05101 0.11807 -0.11831 0.04109 159 4ZZ -0.02314 0.03278 0.01313 -0.03770 -0.05330 160 4XY -0.05368 -0.03293 -0.04737 0.07124 -0.02384 161 4XZ 0.00284 0.06243 0.06250 0.04835 -0.19932 162 4YZ -0.06857 -0.11282 -0.15293 0.12303 0.01387 163 17 H 1S -0.02712 0.02054 -0.09193 -0.05279 -0.10290 164 2S 0.03403 0.04519 -0.01236 0.03148 -0.14570 165 18 C 1S 0.00558 -0.00390 -0.00503 0.00452 0.00861 166 2S 0.00264 -0.06437 -0.04490 -0.05788 0.29003 167 2PX -0.04050 -0.03122 0.02272 -0.03123 0.15702 168 2PY 0.02509 0.05970 0.10955 -0.08729 0.04209 169 2PZ -0.04820 -0.03126 0.00636 0.01202 0.08820 170 3S -0.18110 0.03614 0.36148 -0.40248 0.21180 171 3PX -0.12744 0.01021 0.11049 0.05923 -0.00239 172 3PY -0.03418 -0.07663 -0.09963 -0.06864 -0.03913 173 3PZ -0.01734 0.00779 0.08262 0.07140 0.02204 174 4XX -0.09268 -0.08668 -0.10194 0.16952 0.03584 175 4YY 0.05649 0.07938 0.15461 -0.16946 0.06244 176 4ZZ 0.04726 -0.00779 -0.08167 0.02764 -0.10294 177 4XY -0.09784 -0.10412 -0.10692 0.27201 -0.05314 178 4XZ -0.00318 0.03810 -0.02257 0.03506 -0.20526 179 4YZ -0.08992 -0.06044 -0.02746 0.21673 -0.01630 180 19 H 1S -0.08504 -0.08727 -0.04734 0.27541 0.04645 181 2S 0.03084 0.04930 0.06519 0.01434 -0.01630 182 20 C 1S -0.01529 0.00030 0.00415 -0.01645 0.01430 183 2S -0.16824 0.07882 0.07413 -0.44072 0.35278 184 2PX -0.10248 -0.01049 -0.10046 0.15530 -0.12814 185 2PY 0.00745 -0.01614 0.00255 -0.04033 0.08588 186 2PZ -0.03924 -0.07780 -0.11052 0.19700 -0.06212 187 3S 0.59200 -0.11525 -0.33194 0.98542 -1.18342 188 3PX 0.17854 -0.09054 0.30409 -0.06349 0.34689 189 3PY 0.15140 0.05372 -0.20540 0.20817 -0.81908 190 3PZ -0.04731 0.09780 0.40400 -0.33449 0.12571 191 4XX 0.03811 -0.08520 -0.12033 0.13344 0.02100 192 4YY 0.01000 0.05097 0.11799 -0.11827 0.04104 193 4ZZ -0.02301 0.03280 0.01316 -0.03772 -0.05329 194 4XY 0.05324 0.03286 0.04736 -0.07129 0.02393 195 4XZ 0.00292 0.06245 0.06254 0.04835 -0.19929 196 4YZ 0.06834 0.11277 0.15290 -0.12303 -0.01383 197 21 H 1S -0.02744 0.02047 -0.09189 -0.05284 -0.10274 198 2S 0.03353 0.04507 -0.01237 0.03142 -0.14568 199 22 C 1S 0.00556 -0.00390 -0.00502 0.00452 0.00861 200 2S 0.00179 -0.06453 -0.04492 -0.05790 0.29016 201 2PX -0.04068 -0.03126 0.02266 -0.03121 0.15704 202 2PY -0.02525 -0.05973 -0.10955 0.08727 -0.04200 203 2PZ -0.04841 -0.03129 0.00633 0.01201 0.08823 204 3S -0.17584 0.03707 0.36104 -0.40202 0.21099 205 3PX -0.12541 0.01056 0.11034 0.05949 -0.00272 206 3PY 0.03596 0.07698 0.09960 0.06878 0.03865 207 3PZ -0.01547 0.00810 0.08251 0.07158 0.02162 208 4XX -0.09269 -0.08667 -0.10192 0.16950 0.03583 209 4YY 0.05629 0.07933 0.15458 -0.16945 0.06250 210 4ZZ 0.04744 -0.00776 -0.08168 0.02765 -0.10302 211 4XY 0.09789 0.10415 0.10692 -0.27201 0.05309 212 4XZ -0.00297 0.03813 -0.02255 0.03506 -0.20525 213 4YZ 0.08997 0.06045 0.02745 -0.21673 0.01623 214 23 H 1S -0.08500 -0.08727 -0.04734 0.27541 0.04643 215 2S 0.03162 0.04944 0.06517 0.01444 -0.01653 161 162 163 164 165 V V V V V Eigenvalues -- 1.98965 2.03347 2.05074 2.06066 2.07008 1 1 C 1S 0.00138 0.01893 -0.00335 0.01230 0.00252 2 2S -0.22634 0.32303 0.04944 -0.13257 0.07092 3 2PX -0.01159 -0.05726 0.06088 -0.01126 -0.05391 4 2PY 0.14483 0.07837 0.05591 -0.21874 -0.00998 5 2PZ 0.01910 -0.03178 0.07146 0.02096 0.08985 6 3S 1.40709 -1.83852 0.11983 -0.54555 -0.17512 7 3PX -0.60610 0.56630 0.48198 -0.15357 -0.23268 8 3PY 1.64294 -0.18949 -0.21237 0.67819 0.22991 9 3PZ -0.14817 -0.15646 0.42212 0.01617 0.41574 10 4XX 0.21925 -0.03773 -0.13968 -0.15865 -0.09960 11 4YY -0.46182 -0.15183 -0.01743 0.13234 0.00610 12 4ZZ 0.32722 0.16386 0.14143 0.02350 0.11501 13 4XY 0.03259 0.07600 -0.00524 -0.03019 -0.03991 14 4XZ -0.01824 -0.00591 0.07429 -0.07951 -0.08080 15 4YZ -0.07570 -0.04467 0.02874 0.00854 0.02095 16 2 C 1S 0.04394 -0.03515 -0.00676 -0.01486 0.01322 17 2S 0.63846 -0.36651 0.26774 0.13979 0.21099 18 2PX -0.04428 0.02068 0.05816 0.01175 -0.02282 19 2PY 0.09051 0.04984 0.09354 0.16192 -0.08489 20 2PZ 0.05340 -0.02458 0.11536 0.08835 0.07703 21 3S -3.60517 2.19673 0.37149 0.20872 -0.74807 22 3PX -0.78528 0.09729 -0.04787 -0.08788 0.31565 23 3PY -0.84083 0.29961 -0.33363 -0.46196 -0.22129 24 3PZ -0.81347 0.89357 -0.12318 -0.11473 -0.33978 25 4XX -0.15708 -0.16631 0.13289 0.25114 0.25960 26 4YY 0.02760 0.03273 -0.22810 -0.26296 -0.06099 27 4ZZ 0.06940 0.15466 0.08179 0.01448 -0.21283 28 4XY -0.23192 -0.07254 -0.03247 -0.14358 0.03572 29 4XZ -0.18053 -0.22995 -0.05474 0.00256 -0.05560 30 4YZ 0.00001 -0.04056 -0.04290 -0.09417 0.14273 31 3 C 1S -0.04397 0.03513 -0.00674 -0.01483 -0.01323 32 2S -0.63865 0.36607 0.26802 0.14012 -0.21075 33 2PX 0.04429 -0.02067 0.05811 0.01171 0.02282 34 2PY 0.09064 0.05002 -0.09351 -0.16188 -0.08502 35 2PZ -0.05342 0.02447 0.11540 0.08838 -0.07695 36 3S 3.60625 -2.19578 0.36991 0.20685 0.74813 37 3PX 0.78490 -0.09733 -0.04780 -0.08786 -0.31580 38 3PY -0.84056 0.29970 0.33401 0.46233 -0.22089 39 3PZ 0.81328 -0.89338 -0.12371 -0.11541 0.33959 40 4XX 0.15681 0.16600 0.13303 0.25135 -0.25950 41 4YY -0.02736 -0.03241 -0.22813 -0.26302 0.06080 42 4ZZ -0.06944 -0.15469 0.08167 0.01431 0.21292 43 4XY -0.23214 -0.07281 0.03243 0.14349 0.03576 44 4XZ 0.18065 0.23000 -0.05464 0.00267 0.05562 45 4YZ -0.00036 -0.04072 0.04284 0.09413 0.14275 46 4 C 1S -0.00139 -0.01894 -0.00336 0.01229 -0.00253 47 2S 0.22662 -0.32275 0.04932 -0.13277 -0.07098 48 2PX 0.01144 0.05716 0.06088 -0.01123 0.05393 49 2PY 0.14466 0.07817 -0.05588 0.21876 -0.00994 50 2PZ -0.01913 0.03172 0.07150 0.02101 -0.08983 51 3S -1.40723 1.83826 0.12041 -0.54436 0.17517 52 3PX 0.60710 -0.56566 0.48160 -0.15403 0.23283 53 3PY 1.64251 -0.18937 0.21196 -0.67851 0.22960 54 3PZ 0.14868 0.15659 0.42231 0.01638 -0.41558 55 4XX -0.21931 0.03781 -0.13968 -0.15858 0.09947 56 4YY 0.46176 0.15173 -0.01742 0.13234 -0.00606 57 4ZZ -0.32710 -0.16386 0.14143 0.02345 -0.11494 58 4XY 0.03260 0.07594 0.00531 0.03026 -0.03988 59 4XZ 0.01815 0.00588 0.07429 -0.07955 0.08082 60 4YZ -0.07571 -0.04463 -0.02876 -0.00855 0.02094 61 5 C 1S -0.01706 0.00398 -0.01178 0.00756 -0.00040 62 2S -0.25915 0.11576 -0.33231 0.30578 -0.07146 63 2PX -0.01897 -0.02841 0.12098 -0.07918 0.04230 64 2PY 0.13761 -0.00913 0.14719 -0.18986 -0.03036 65 2PZ -0.01209 0.01168 0.05750 -0.04830 0.01835 66 3S 2.12723 -0.72108 -0.20425 0.02591 0.28566 67 3PX -0.47285 0.55571 -0.05878 0.15151 -0.34999 68 3PY -1.05329 0.22905 -0.52050 0.57283 -0.10228 69 3PZ -0.21366 0.14947 -0.06628 0.02081 0.20985 70 4XX 0.17044 -0.14008 -0.27545 0.16620 0.40640 71 4YY -0.04279 0.01042 0.30857 -0.36544 0.01365 72 4ZZ -0.10133 0.10863 -0.11391 0.29961 -0.41413 73 4XY 0.14680 0.02520 0.16818 -0.08400 0.05365 74 4XZ 0.19015 0.10087 0.07851 0.12147 -0.08311 75 4YZ 0.03067 0.00062 0.03114 -0.12071 -0.12147 76 6 C 1S 0.01708 -0.00397 -0.01178 0.00755 0.00040 77 2S 0.25943 -0.11569 -0.33237 0.30564 0.07144 78 2PX 0.01895 0.02838 0.12099 -0.07914 -0.04229 79 2PY 0.13762 -0.00920 -0.14722 0.18983 -0.03036 80 2PZ 0.01209 -0.01167 0.05748 -0.04829 -0.01835 81 3S -2.12827 0.72059 -0.20384 0.02669 -0.28580 82 3PX 0.47304 -0.55563 -0.05903 0.15100 0.35003 83 3PY -1.05297 0.22945 0.52071 -0.57259 -0.10227 84 3PZ 0.21380 -0.14931 -0.06620 0.02073 -0.20984 85 4XX -0.17048 0.14008 -0.27525 0.16642 -0.40645 86 4YY 0.04272 -0.01031 0.30857 -0.36549 -0.01362 87 4ZZ 0.10142 -0.10878 -0.11410 0.29945 0.41414 88 4XY 0.14675 0.02518 -0.16817 0.08394 0.05365 89 4XZ -0.19036 -0.10108 0.07846 0.12145 0.08317 90 4YZ 0.03061 0.00053 -0.03110 0.12067 -0.12146 91 7 H 1S 0.16628 0.05804 -0.01797 0.01042 0.05343 92 2S -0.17072 0.09160 -0.15892 -0.19295 -0.00959 93 8 H 1S -0.16678 -0.05832 -0.01795 0.01044 -0.05349 94 2S 0.17056 -0.09156 -0.15898 -0.19304 0.00943 95 9 H 1S -0.17082 -0.07768 -0.02519 -0.06262 -0.00008 96 2S 0.18277 -0.13475 0.13548 -0.12193 0.04255 97 10 H 1S 0.17093 0.07776 -0.02519 -0.06263 0.00007 98 2S -0.18274 0.13477 0.13554 -0.12182 -0.04256 99 11 O 1S 0.01696 0.01031 0.00127 -0.00319 0.00368 100 2S -0.05785 0.08162 0.08613 -0.28010 0.12001 101 2PX 0.04608 -0.00976 0.04111 -0.01046 0.03636 102 2PY 0.33435 0.08240 -0.02045 0.12691 -0.03517 103 2PZ -0.02057 0.02257 0.05824 -0.01132 -0.07169 104 3S -0.80067 -0.53700 -0.26798 0.82692 -0.39199 105 3PX -0.08072 0.12937 -0.13222 0.03230 -0.09774 106 3PY 0.02715 0.17496 0.07477 -0.25111 0.14237 107 3PZ -0.03736 -0.09241 -0.16855 0.02079 0.19790 108 4XX -0.13254 0.03385 0.14023 -0.01158 -0.05263 109 4YY 0.02808 0.03797 0.03118 -0.07390 -0.01258 110 4ZZ 0.02855 -0.04331 -0.14374 -0.02578 0.11592 111 4XY 0.02124 -0.02012 0.24117 -0.12650 0.13714 112 4XZ -0.04014 0.02958 -0.03559 -0.07679 -0.10287 113 4YZ -0.00291 0.14285 0.24182 0.02451 -0.28558 114 12 O 1S -0.01697 -0.01031 0.00127 -0.00319 -0.00368 115 2S 0.05774 -0.08157 0.08618 -0.28016 -0.12009 116 2PX -0.04605 0.00977 0.04113 -0.01046 -0.03635 117 2PY 0.33439 0.08248 0.02047 -0.12692 -0.03520 118 2PZ 0.02056 -0.02261 0.05821 -0.01136 0.07170 119 3S 0.80119 0.53705 -0.26814 0.82709 0.39223 120 3PX 0.08058 -0.12946 -0.13232 0.03223 0.09771 121 3PY 0.02728 0.17497 -0.07479 0.25119 0.14242 122 3PZ 0.03732 0.09248 -0.16845 0.02090 -0.19793 123 4XX 0.13258 -0.03391 0.14015 -0.01160 0.05273 124 4YY -0.02810 -0.03795 0.03121 -0.07395 0.01253 125 4ZZ -0.02862 0.04336 -0.14368 -0.02574 -0.11600 126 4XY 0.02126 -0.02012 -0.24124 0.12646 0.13706 127 4XZ 0.04027 -0.02952 -0.03562 -0.07685 0.10280 128 4YZ -0.00286 0.14300 -0.24165 -0.02433 -0.28567 129 13 C 1S -0.00003 0.00003 -0.05870 -0.03871 -0.00001 130 2S -0.00032 0.00016 -0.55186 -0.42031 -0.00018 131 2PX 0.00002 -0.00001 -0.00502 0.02741 0.00000 132 2PY 0.05490 -0.26080 -0.00005 -0.00007 -0.02374 133 2PZ 0.00003 0.00003 -0.00864 0.05097 0.00003 134 3S 0.00147 -0.00086 2.41228 1.90730 0.00053 135 3PX -0.00048 0.00031 -0.57822 -0.43101 0.00000 136 3PY 0.15676 -0.18359 -0.00005 -0.00006 0.09619 137 3PZ -0.00055 0.00005 -0.71111 -0.76670 -0.00020 138 4XX 0.00001 -0.00003 -0.12731 0.08721 0.00000 139 4YY -0.00021 -0.00001 -0.12814 -0.25375 -0.00006 140 4ZZ 0.00022 0.00006 0.24633 0.18633 0.00007 141 4XY -0.21043 0.18778 0.00005 0.00007 0.04672 142 4XZ 0.00001 0.00004 0.03883 0.02496 0.00000 143 4YZ -0.08252 0.10872 0.00002 0.00003 0.01665 144 14 H 1S -0.00010 0.00001 0.00303 -0.22568 -0.00005 145 2S 0.00020 0.00000 -0.06777 0.27526 -0.00003 146 15 H 1S -0.00021 0.00015 -0.25829 -0.20222 -0.00005 147 2S -0.00003 0.00009 -0.09086 -0.00996 0.00001 148 16 C 1S 0.03569 -0.06186 0.01638 0.01277 0.01192 149 2S 0.24862 -0.67221 0.24089 0.41808 0.15663 150 2PX -0.03358 0.04985 -0.03186 -0.02426 0.02933 151 2PY 0.02113 0.03337 0.01718 -0.05899 -0.04975 152 2PZ -0.04444 0.04810 -0.05657 -0.04654 0.02011 153 3S -1.05549 2.76263 -1.15929 -1.37645 -0.70378 154 3PX 0.20153 -0.73211 0.08936 0.03252 -0.06039 155 3PY 0.60302 -2.02425 0.64926 0.70599 0.05919 156 3PZ 0.33237 -0.81707 -0.11354 0.05076 0.08931 157 4XX -0.03687 0.16663 -0.04361 -0.01506 0.07226 158 4YY 0.14904 -0.40985 0.03796 0.05152 -0.21072 159 4ZZ -0.07448 0.19338 -0.01228 -0.06956 0.10675 160 4XY -0.07432 0.03897 -0.07017 -0.05851 0.03870 161 4XZ -0.05831 0.16787 -0.06931 -0.08631 0.12298 162 4YZ 0.00999 -0.09402 0.13292 0.04612 -0.08106 163 17 H 1S -0.08863 0.48633 -0.05868 -0.04810 0.20550 164 2S -0.18185 0.47324 -0.11141 -0.08847 -0.00341 165 18 C 1S -0.00779 0.01435 0.00830 0.00038 0.00223 166 2S 0.06956 0.08716 0.25295 0.09264 -0.07135 167 2PX 0.09297 -0.15965 0.09488 0.08710 -0.06106 168 2PY -0.00941 -0.12851 -0.06645 0.03480 -0.06192 169 2PZ 0.05431 -0.07822 0.09149 0.08110 -0.05148 170 3S 0.73886 -2.94057 0.10098 0.29289 0.24981 171 3PX 0.24949 -1.07708 -0.00025 0.14737 0.25246 172 3PY -0.02898 0.86247 0.08265 -0.08629 0.01333 173 3PZ 0.09980 -0.78837 -0.03292 0.00625 0.27499 174 4XX 0.01656 -0.07419 0.10376 0.11451 -0.01465 175 4YY 0.03838 0.01665 -0.14685 0.01135 -0.00651 176 4ZZ -0.03619 -0.02386 0.07523 -0.12752 0.00795 177 4XY -0.07698 0.25698 -0.02049 -0.01881 0.12990 178 4XZ -0.01883 0.06492 -0.13964 -0.18112 0.03253 179 4YZ 0.03550 0.03134 0.04518 0.01231 0.03522 180 19 H 1S -0.03043 0.04001 0.05131 0.07211 0.09067 181 2S 0.01509 -0.37746 -0.06488 -0.00571 0.06705 182 20 C 1S -0.03567 0.06185 0.01641 0.01281 -0.01192 183 2S -0.24801 0.67213 0.24126 0.41853 -0.15654 184 2PX 0.03343 -0.04986 -0.03184 -0.02427 -0.02934 185 2PY 0.02125 0.03340 -0.01716 0.05903 -0.04976 186 2PZ 0.04434 -0.04812 -0.05657 -0.04656 -0.02013 187 3S 1.05354 -2.76211 -1.16082 -1.37837 0.70333 188 3PX -0.20110 0.73180 0.08954 0.03289 0.06029 189 3PY 0.60185 -2.02412 -0.65013 -0.70727 0.05904 190 3PZ -0.33232 0.81767 -0.11312 0.05134 -0.08931 191 4XX 0.03688 -0.16670 -0.04362 -0.01510 -0.07227 192 4YY -0.14897 0.40988 0.03801 0.05168 0.21073 193 4ZZ 0.07441 -0.19332 -0.01232 -0.06967 -0.10674 194 4XY -0.07428 0.03887 0.07020 0.05855 0.03876 195 4XZ 0.05804 -0.16788 -0.06930 -0.08636 -0.12305 196 4YZ 0.00995 -0.09383 -0.13293 -0.04615 -0.08108 197 21 H 1S 0.08855 -0.48638 -0.05879 -0.04833 -0.20550 198 2S 0.18164 -0.47327 -0.11158 -0.08878 0.00343 199 22 C 1S 0.00780 -0.01435 0.00829 0.00037 -0.00222 200 2S -0.06916 -0.08718 0.25289 0.09258 0.07142 201 2PX -0.09275 0.15965 0.09493 0.08718 0.06111 202 2PY -0.00946 -0.12859 0.06643 -0.03484 -0.06193 203 2PZ -0.05418 0.07818 0.09148 0.08112 0.05153 204 3S -0.73856 2.94058 0.10233 0.29478 -0.24987 205 3PX -0.24950 1.07722 0.00033 0.14815 -0.25247 206 3PY -0.02891 0.86249 -0.08229 0.08681 0.01337 207 3PZ -0.09977 0.78830 -0.03247 0.00682 -0.27505 208 4XX -0.01653 0.07420 0.10380 0.11456 0.01474 209 4YY -0.03829 -0.01655 -0.14686 0.01135 0.00650 210 4ZZ 0.03605 0.02371 0.07522 -0.12752 -0.00801 211 4XY -0.07690 0.25695 0.02051 0.01892 0.12987 212 4XZ 0.01856 -0.06491 -0.13963 -0.18114 -0.03267 213 4YZ 0.03552 0.03140 -0.04520 -0.01235 0.03518 214 23 H 1S 0.03049 -0.04002 0.05134 0.07213 -0.09058 215 2S -0.01513 0.37753 -0.06469 -0.00545 -0.06708 166 167 168 169 170 V V V V V Eigenvalues -- 2.07439 2.09047 2.11480 2.13014 2.17999 1 1 C 1S 0.00587 0.01299 -0.00330 0.00304 -0.00592 2 2S -0.20673 0.34247 -0.05964 0.34536 -0.05731 3 2PX -0.02300 -0.01209 0.00029 0.01540 0.05080 4 2PY -0.11335 0.12722 -0.09799 0.15473 -0.06939 5 2PZ -0.05569 0.00114 -0.03720 -0.00147 0.04254 6 3S -0.10129 -0.52674 -0.41168 0.15227 0.12220 7 3PX -0.06654 0.28486 0.61440 0.13950 0.09261 8 3PY 1.22878 -0.90015 1.16934 -1.50253 0.69079 9 3PZ 0.16146 0.01105 0.51485 -0.09769 0.12301 10 4XX 0.04696 -0.09436 -0.01186 -0.10367 0.03180 11 4YY -0.01993 0.02112 0.05670 0.10302 0.06548 12 4ZZ 0.04338 0.08835 -0.04462 -0.03310 -0.11231 13 4XY -0.01849 0.01550 -0.01399 -0.01112 0.02032 14 4XZ -0.07740 -0.30024 -0.05167 -0.27907 -0.06687 15 4YZ 0.00806 -0.03323 0.00764 -0.02321 0.00198 16 2 C 1S 0.00395 -0.01163 0.00351 0.00557 0.00982 17 2S 0.11476 -0.01244 0.52857 0.10942 0.36815 18 2PX 0.01814 0.10578 0.00055 0.14700 0.03937 19 2PY 0.07045 -0.09240 0.22825 -0.14998 0.05961 20 2PZ -0.02531 0.03973 0.04841 0.05223 0.04218 21 3S -0.25411 1.02065 0.16390 0.53140 -0.39802 22 3PX -0.20498 0.08576 -0.01296 0.02491 -0.04689 23 3PY -0.32923 0.24992 -0.98925 0.37491 -0.34746 24 3PZ -0.33678 0.35323 -0.41456 -0.00903 -0.40638 25 4XX -0.07888 0.02899 -0.10091 0.00616 0.01205 26 4YY -0.02463 -0.07910 -0.24035 -0.12888 -0.03106 27 4ZZ 0.10744 0.05949 0.31866 0.11239 -0.02807 28 4XY -0.07835 0.12765 -0.05647 0.12530 -0.00767 29 4XZ 0.13025 -0.16155 0.21779 -0.02246 0.26855 30 4YZ 0.14113 -0.02010 0.12241 -0.00179 0.04047 31 3 C 1S 0.00396 0.01164 0.00352 -0.00557 0.00982 32 2S 0.11484 0.01264 0.52873 -0.10906 0.36815 33 2PX 0.01814 -0.10580 0.00072 -0.14701 0.03938 34 2PY -0.07044 -0.09248 -0.22806 -0.15015 -0.05960 35 2PZ -0.02532 -0.03973 0.04848 -0.05221 0.04218 36 3S -0.25487 -1.02066 0.16388 -0.53119 -0.39839 37 3PX -0.20517 -0.08574 -0.01352 -0.02486 -0.04755 38 3PY 0.32953 0.25032 0.98914 0.37569 0.34753 39 3PZ -0.33698 -0.35338 -0.41470 0.00871 -0.40646 40 4XX -0.07885 -0.02905 -0.10091 -0.00622 0.01183 41 4YY -0.02466 0.07900 -0.24053 0.12867 -0.03107 42 4ZZ 0.10744 -0.05932 0.31883 -0.11214 -0.02785 43 4XY 0.07836 0.12766 0.05634 0.12536 0.00781 44 4XZ 0.13030 0.16165 0.21775 0.02265 0.26854 45 4YZ -0.14119 -0.02016 -0.12250 -0.00190 -0.04061 46 4 C 1S 0.00586 -0.01299 -0.00330 -0.00304 -0.00593 47 2S -0.20683 -0.34249 -0.05931 -0.34543 -0.05734 48 2PX -0.02298 0.01209 0.00030 -0.01539 0.05078 49 2PY 0.11338 0.12726 0.09783 0.15482 0.06941 50 2PZ -0.05569 -0.00116 -0.03720 0.00143 0.04251 51 3S -0.10070 0.52652 -0.41095 -0.15261 0.12247 52 3PX -0.06673 -0.28472 0.61436 -0.13917 0.09227 53 3PY -1.22892 -0.90067 -1.16817 -1.50340 -0.69107 54 3PZ 0.16146 -0.01091 0.51471 0.09809 0.12274 55 4XX 0.04695 0.09433 -0.01209 0.10362 0.03158 56 4YY -0.01985 -0.02109 0.05688 -0.10296 0.06559 57 4ZZ 0.04332 -0.08835 -0.04458 0.03310 -0.11221 58 4XY 0.01850 0.01551 0.01403 -0.01112 -0.02028 59 4XZ -0.07740 0.30024 -0.05203 0.27903 -0.06683 60 4YZ -0.00805 -0.03325 -0.00759 -0.02324 -0.00198 61 5 C 1S 0.00656 -0.00067 0.00182 0.00059 0.00269 62 2S 0.10443 -0.13067 -0.06167 -0.11822 0.13121 63 2PX -0.02487 0.10058 0.03182 0.10698 -0.01110 64 2PY -0.07639 -0.14923 -0.00300 -0.13540 -0.07858 65 2PZ -0.02971 0.08852 0.01162 0.08588 0.01813 66 3S -0.26193 -0.37306 -0.56419 -0.78988 -0.26465 67 3PX 0.21697 0.06869 0.17058 0.19973 0.20658 68 3PY 0.28636 0.36322 -0.07816 0.61285 0.17337 69 3PZ 0.15440 -0.03289 0.18670 0.02032 0.15584 70 4XX 0.04335 -0.05958 0.00921 -0.11573 0.09149 71 4YY -0.06522 0.10191 0.07731 0.09955 -0.08241 72 4ZZ 0.04367 -0.02877 -0.09299 0.02931 -0.01963 73 4XY -0.10006 -0.06889 -0.04636 -0.09891 0.02777 74 4XZ -0.05100 0.11858 -0.05315 0.13816 -0.01661 75 4YZ -0.09352 -0.06550 -0.02562 -0.04417 0.05093 76 6 C 1S 0.00656 0.00067 0.00182 -0.00059 0.00269 77 2S 0.10439 0.13066 -0.06189 0.11819 0.13129 78 2PX -0.02486 -0.10059 0.03196 -0.10697 -0.01112 79 2PY 0.07640 -0.14922 0.00320 -0.13538 0.07867 80 2PZ -0.02971 -0.08853 0.01175 -0.08588 0.01816 81 3S -0.26168 0.37287 -0.56449 0.78944 -0.26478 82 3PX 0.21677 -0.06860 0.17046 -0.19956 0.20651 83 3PY -0.28633 0.36321 0.07769 0.61291 -0.17322 84 3PZ 0.15429 0.03298 0.18655 -0.02016 0.15592 85 4XX 0.04337 0.05958 0.00917 0.11572 0.09155 86 4YY -0.06524 -0.10187 0.07745 -0.09950 -0.08234 87 4ZZ 0.04368 0.02873 -0.09305 -0.02935 -0.01975 88 4XY 0.10008 -0.06886 0.04646 -0.09887 -0.02786 89 4XZ -0.05103 -0.11862 -0.05304 -0.13820 -0.01677 90 4YZ 0.09353 -0.06547 0.02580 -0.04411 -0.05069 91 7 H 1S -0.20720 0.00558 -0.36095 -0.03207 -0.18185 92 2S -0.11606 0.07600 -0.16758 -0.00204 -0.04815 93 8 H 1S -0.20724 -0.00573 -0.36107 0.03176 -0.18199 94 2S -0.11615 -0.07605 -0.16771 0.00191 -0.04822 95 9 H 1S 0.04925 -0.01608 0.04896 -0.03133 -0.07153 96 2S -0.13309 -0.04183 -0.04459 -0.09185 -0.08483 97 10 H 1S 0.04929 0.01612 0.04899 0.03137 -0.07141 98 2S -0.13304 0.04179 -0.04459 0.09182 -0.08482 99 11 O 1S -0.01670 -0.00829 -0.01227 -0.01903 -0.00339 100 2S -0.28647 -0.11233 -0.35195 -0.26472 -0.19459 101 2PX -0.02675 0.00603 0.04224 -0.01572 0.02857 102 2PY 0.00303 -0.01744 0.06083 -0.06359 0.05338 103 2PZ 0.00928 0.00036 -0.00168 0.01466 -0.01004 104 3S 1.24146 0.58535 1.28137 1.38552 0.62383 105 3PX 0.00464 0.00400 -0.20590 -0.00680 -0.08999 106 3PY -0.29898 -0.09580 -0.32807 -0.29367 -0.15574 107 3PZ -0.00076 0.01449 -0.03406 0.00127 0.00326 108 4XX -0.05553 -0.05921 0.00047 -0.09618 -0.00478 109 4YY -0.10955 -0.04605 -0.13904 -0.08432 -0.07396 110 4ZZ 0.02443 0.04699 -0.00715 0.06800 0.01365 111 4XY -0.00868 -0.00179 0.20815 -0.07111 0.09713 112 4XZ 0.00315 -0.26785 -0.08717 -0.25433 -0.00567 113 4YZ -0.02900 0.03609 0.05270 0.05338 0.05200 114 12 O 1S -0.01671 0.00828 -0.01229 0.01902 -0.00339 115 2S -0.28647 0.11217 -0.35217 0.26445 -0.19450 116 2PX -0.02675 -0.00602 0.04223 0.01574 0.02859 117 2PY -0.00299 -0.01747 -0.06073 -0.06364 -0.05331 118 2PZ 0.00929 -0.00037 -0.00165 -0.01467 -0.01001 119 3S 1.24155 -0.58475 1.28268 -1.38454 0.62364 120 3PX 0.00465 -0.00408 -0.20592 0.00661 -0.09005 121 3PY 0.29902 -0.09564 0.32837 -0.29342 0.15568 122 3PZ -0.00078 -0.01447 -0.03408 -0.00127 0.00315 123 4XX -0.05552 0.05922 0.00031 0.09620 -0.00480 124 4YY -0.10955 0.04599 -0.13910 0.08422 -0.07393 125 4ZZ 0.02443 -0.04701 -0.00702 -0.06803 0.01371 126 4XY 0.00867 -0.00186 -0.20813 -0.07124 -0.09722 127 4XZ 0.00316 0.26781 -0.08751 0.25425 -0.00564 128 4YZ 0.02901 0.03608 -0.05274 0.05334 -0.05211 129 13 C 1S -0.02171 0.00001 0.01676 0.00001 0.02213 130 2S 0.03411 0.00016 0.26520 0.00010 -0.42958 131 2PX -0.03420 -0.00002 -0.06898 -0.00001 0.03818 132 2PY -0.00004 -0.05988 -0.00006 0.14056 0.00001 133 2PZ -0.06167 0.00000 0.02811 0.00001 0.29879 134 3S -0.08632 -0.00058 -1.26426 -0.00042 -1.20649 135 3PX -1.09769 0.00027 0.81914 0.00024 0.67721 136 3PY 0.00001 -0.32734 0.00000 0.10464 -0.00002 137 3PZ 0.13564 0.00019 0.49081 0.00020 -0.34190 138 4XX -0.45937 0.00010 0.30394 0.00010 -0.23695 139 4YY 0.28603 -0.00003 -0.07854 0.00000 0.11991 140 4ZZ 0.09991 -0.00008 -0.22849 -0.00011 0.20188 141 4XY 0.00005 0.35882 0.00005 -0.40572 0.00001 142 4XZ -0.24022 -0.00002 -0.12299 -0.00005 0.20619 143 4YZ 0.00001 -0.22950 -0.00005 0.26677 -0.00003 144 14 H 1S 0.59065 -0.00004 -0.15408 -0.00006 -0.00087 145 2S 0.25523 -0.00007 -0.28798 -0.00008 -0.04437 146 15 H 1S -0.29786 0.00007 0.08114 0.00001 0.32372 147 2S -0.17640 0.00006 0.19456 0.00005 0.32472 148 16 C 1S 0.00118 -0.03710 -0.01409 0.02891 -0.01804 149 2S -0.17314 -0.56535 -0.24366 0.46884 -0.74362 150 2PX -0.11986 -0.06396 -0.00406 0.03451 -0.00962 151 2PY 0.10570 0.17287 -0.01690 -0.17302 0.19780 152 2PZ -0.05454 -0.01727 0.08434 0.02333 0.02451 153 3S 0.23168 2.19249 0.68985 -1.66335 1.67705 154 3PX 0.40702 -0.47427 0.07805 0.47689 -0.27733 155 3PY -0.24966 -1.14491 -0.52202 1.11058 -1.09814 156 3PZ -0.25229 -0.28174 0.01595 0.21675 -0.12845 157 4XX 0.05142 -0.11925 0.14811 0.13399 -0.25975 158 4YY -0.01880 0.18891 -0.08734 -0.13742 0.03286 159 4ZZ -0.02629 -0.04482 -0.00571 -0.01105 0.33181 160 4XY -0.25102 0.27993 -0.06221 -0.26823 0.19166 161 4XZ 0.10291 -0.06478 -0.01669 -0.05243 -0.02066 162 4YZ 0.23939 -0.01521 0.04768 0.07053 -0.19671 163 17 H 1S -0.01798 -0.13839 0.08960 0.02868 0.04822 164 2S 0.11331 0.34071 0.14172 -0.30151 0.30367 165 18 C 1S 0.01378 0.01471 -0.01363 -0.00997 0.02524 166 2S 0.27627 0.12536 -0.44260 -0.06606 0.22695 167 2PX -0.03307 -0.03201 -0.10357 0.06311 0.03827 168 2PY -0.17638 0.15109 0.18389 -0.08839 -0.09486 169 2PZ -0.02465 0.00649 -0.07538 0.01249 0.06928 170 3S -0.16320 -2.10409 0.12828 1.79022 -0.95541 171 3PX -0.29349 -0.87769 0.15993 0.72952 -0.52271 172 3PY 0.39334 0.59234 -0.28280 -0.62250 0.25404 173 3PZ -0.09980 -0.80907 0.16620 0.62863 -0.34369 174 4XX -0.02697 0.11160 -0.16940 -0.03617 -0.11194 175 4YY -0.26125 -0.08650 0.30291 0.05960 -0.05613 176 4ZZ 0.33258 -0.06368 -0.16909 0.02471 0.23184 177 4XY -0.14549 -0.09461 0.04992 -0.00801 0.17084 178 4XZ 0.07910 0.05513 0.11372 -0.11160 -0.13961 179 4YZ -0.07273 -0.19595 0.01523 0.20791 0.24248 180 19 H 1S -0.18848 -0.22405 0.02674 0.19972 0.19108 181 2S -0.11009 -0.24931 0.14093 0.22955 -0.24017 182 20 C 1S 0.00119 0.03709 -0.01408 -0.02892 -0.01805 183 2S -0.17293 0.56519 -0.24348 -0.46898 -0.74366 184 2PX -0.11989 0.06399 -0.00405 -0.03453 -0.00965 185 2PY -0.10567 0.17287 0.01699 -0.17299 -0.19776 186 2PZ -0.05455 0.01731 0.08436 -0.02326 0.02450 187 3S 0.23097 -2.19201 0.68921 1.66378 1.67749 188 3PX 0.40726 0.47421 0.07839 -0.47670 -0.27722 189 3PY 0.24902 -1.14464 0.52131 1.11100 1.09830 190 3PZ -0.25214 0.28184 0.01599 -0.21682 -0.12866 191 4XX 0.05142 0.11938 0.14813 -0.13392 -0.25980 192 4YY -0.01876 -0.18901 -0.08739 0.13740 0.03283 193 4ZZ -0.02632 0.04481 -0.00570 0.01104 0.33190 194 4XY 0.25104 0.27992 0.06223 -0.26814 -0.19162 195 4XZ 0.10281 0.06478 -0.01678 0.05244 -0.02068 196 4YZ -0.23943 -0.01520 -0.04771 0.07046 0.19672 197 21 H 1S -0.01813 0.13841 0.08950 -0.02858 0.04828 198 2S 0.11318 -0.34062 0.14153 0.30161 0.30366 199 22 C 1S 0.01378 -0.01472 -0.01364 0.00996 0.02525 200 2S 0.27628 -0.12564 -0.44269 0.06572 0.22698 201 2PX -0.03300 0.03195 -0.10355 -0.06319 0.03828 202 2PY 0.17636 0.15099 -0.18389 -0.08853 0.09487 203 2PZ -0.02463 -0.00655 -0.07536 -0.01253 0.06930 204 3S -0.16244 2.10424 0.12941 -1.79012 -0.95583 205 3PX -0.29328 0.87790 0.16036 -0.72949 -0.52300 206 3PY -0.39306 0.59245 0.28328 -0.62226 -0.25417 207 3PZ -0.09957 0.80914 0.16653 -0.62845 -0.34384 208 4XX -0.02694 -0.11170 -0.16940 0.03601 -0.11204 209 4YY -0.26126 0.08666 0.30291 -0.05934 -0.05612 210 4ZZ 0.33257 0.06360 -0.16907 -0.02484 0.23194 211 4XY 0.14553 -0.09461 -0.04982 -0.00805 -0.17089 212 4XZ 0.07907 -0.05503 0.11367 0.11170 -0.13966 213 4YZ 0.07276 -0.19593 -0.01530 0.20788 -0.24240 214 23 H 1S -0.18847 0.22404 0.02679 -0.19970 0.19107 215 2S -0.11000 0.24941 0.14109 -0.22944 -0.24028 171 172 173 174 175 V V V V V Eigenvalues -- 2.18851 2.22716 2.25615 2.25653 2.28319 1 1 C 1S -0.00193 -0.00909 -0.00952 0.00545 0.00603 2 2S -0.13638 -0.12219 -0.02690 0.04730 0.00721 3 2PX 0.00260 0.03090 0.01487 0.06453 0.02649 4 2PY -0.01727 -0.02126 -0.01319 0.01205 -0.00518 5 2PZ 0.03934 -0.05152 0.00796 0.07394 -0.00803 6 3S 1.02277 1.18861 0.11070 -0.15588 -0.63355 7 3PX 0.28386 -0.16648 0.55979 0.70152 -0.60140 8 3PY 1.35684 1.02457 0.19645 -0.13510 -0.95441 9 3PZ 0.40858 0.01023 0.45074 0.44789 -0.55742 10 4XX 0.25039 -0.21353 0.17865 0.39561 -0.06677 11 4YY -0.12166 0.08403 0.04159 -0.02690 0.02737 12 4ZZ -0.06951 0.15917 -0.24357 -0.36689 0.02992 13 4XY 0.04253 -0.04947 0.04407 0.12092 0.00841 14 4XZ -0.09967 -0.02564 -0.05263 -0.16457 0.12388 15 4YZ -0.03099 -0.00866 0.02600 0.04337 -0.02565 16 2 C 1S 0.02105 0.00614 -0.00529 -0.02021 -0.01958 17 2S 0.49791 0.28201 0.03551 -0.12317 -0.46029 18 2PX -0.02194 0.05257 0.04183 0.06361 0.02610 19 2PY -0.04347 -0.06015 0.05515 -0.06372 0.08213 20 2PZ 0.07389 0.06307 -0.00453 0.00116 -0.08379 21 3S -2.29349 -1.74543 0.50698 0.78737 2.05826 22 3PX -0.03312 -1.03100 0.05839 0.24174 -0.13835 23 3PY -0.96736 -0.76894 -0.43666 -0.10940 1.35400 24 3PZ -0.88801 -1.04713 -0.10574 0.18330 0.62795 25 4XX 0.14503 -0.32684 0.08692 0.23764 0.06322 26 4YY -0.04128 -0.05027 -0.04776 -0.02414 0.07938 27 4ZZ -0.20417 0.30013 -0.04911 -0.23173 -0.03967 28 4XY 0.18178 -0.01273 -0.04164 -0.20489 0.07377 29 4XZ 0.12745 0.26202 0.04625 -0.09817 -0.15295 30 4YZ -0.17033 -0.07048 0.06818 0.04147 -0.21466 31 3 C 1S -0.02106 -0.00615 -0.00529 -0.02022 0.01956 32 2S -0.49813 -0.28192 0.03563 -0.12341 0.46014 33 2PX 0.02191 -0.05254 0.04179 0.06364 -0.02606 34 2PY -0.04342 -0.06009 -0.05519 0.06366 0.08219 35 2PZ -0.07389 -0.06305 -0.00452 0.00111 0.08380 36 3S 2.29363 1.74585 0.50660 0.78816 -2.05764 37 3PX 0.03307 1.03125 0.05859 0.24137 0.13863 38 3PY -0.96768 -0.76887 0.43679 0.10877 1.35400 39 3PZ 0.88826 1.04715 -0.10561 0.18338 -0.62771 40 4XX -0.14495 0.32683 0.08705 0.23756 -0.06303 41 4YY 0.04127 0.05027 -0.04774 -0.02413 -0.07940 42 4ZZ 0.20413 -0.30016 -0.04929 -0.23161 0.03949 43 4XY 0.18183 -0.01258 0.04165 0.20480 0.07388 44 4XZ -0.12767 -0.26191 0.04615 -0.09811 0.15280 45 4YZ -0.17025 -0.07047 -0.06826 -0.04123 -0.21465 46 4 C 1S 0.00194 0.00909 -0.00952 0.00545 -0.00602 47 2S 0.13642 0.12225 -0.02693 0.04720 -0.00714 48 2PX -0.00262 -0.03081 0.01483 0.06458 -0.02647 49 2PY -0.01730 -0.02127 0.01319 -0.01204 -0.00520 50 2PZ -0.03934 0.05159 0.00798 0.07390 0.00807 51 3S -1.02283 -1.18875 0.11071 -0.15575 0.63329 52 3PX -0.28387 0.16721 0.55982 0.70111 0.60174 53 3PY 1.35740 1.02453 -0.19673 0.13535 -0.95432 54 3PZ -0.40871 -0.00977 0.45080 0.44757 0.55766 55 4XX -0.25042 0.21362 0.17879 0.39548 0.06700 56 4YY 0.12163 -0.08404 0.04154 -0.02686 -0.02741 57 4ZZ 0.06958 -0.15927 -0.24364 -0.36680 -0.03012 58 4XY 0.04257 -0.04958 -0.04413 -0.12094 0.00831 59 4XZ 0.09972 0.02559 -0.05265 -0.16441 -0.12399 60 4YZ -0.03100 -0.00873 -0.02601 -0.04335 -0.02564 61 5 C 1S -0.01601 -0.00184 0.00864 0.01354 0.01302 62 2S -0.27676 -0.10969 -0.02260 0.03392 0.21848 63 2PX 0.02324 -0.01274 0.02913 0.00142 -0.03712 64 2PY 0.11447 -0.03732 -0.00389 -0.02849 -0.03176 65 2PZ -0.02614 0.06207 0.04359 0.06382 0.01218 66 3S 2.16669 1.10184 -0.58240 -0.56771 -1.65313 67 3PX -0.74540 -0.61257 0.08685 0.11028 0.66547 68 3PY -0.62964 -0.43223 -0.26712 -0.25116 0.19016 69 3PZ -0.70378 -0.20583 0.11660 0.15449 0.61681 70 4XX -0.08912 0.08377 0.06284 0.14675 0.00733 71 4YY -0.07217 0.02458 0.03838 0.00827 0.01950 72 4ZZ 0.18644 -0.07607 -0.09028 -0.13606 -0.05007 73 4XY -0.05576 0.21773 -0.01122 -0.00761 0.12628 74 4XZ 0.16072 -0.07155 -0.09819 -0.13713 -0.09940 75 4YZ 0.22757 -0.38905 0.07394 0.17080 -0.18972 76 6 C 1S 0.01600 0.00185 0.00863 0.01355 -0.01301 77 2S 0.27669 0.10980 -0.02261 0.03403 -0.21844 78 2PX -0.02322 0.01275 0.02914 0.00137 0.03710 79 2PY 0.11444 -0.03725 0.00388 0.02848 -0.03174 80 2PZ 0.02613 -0.06204 0.04355 0.06384 -0.01215 81 3S -2.16646 -1.10245 -0.58200 -0.56835 1.65285 82 3PX 0.74523 0.61274 0.08682 0.11049 -0.66540 83 3PY -0.62966 -0.43212 0.26730 0.25116 0.19034 84 3PZ 0.70361 0.20596 0.11641 0.15484 -0.61669 85 4XX 0.08905 -0.08367 0.06277 0.14679 -0.00722 86 4YY 0.07218 -0.02463 0.03840 0.00829 -0.01950 87 4ZZ -0.18636 0.07603 -0.09022 -0.13613 0.04997 88 4XY -0.05575 0.21766 0.01138 0.00736 0.12628 89 4XZ -0.16069 0.07145 -0.09818 -0.13725 0.09933 90 4YZ 0.22762 -0.38917 -0.07418 -0.17047 -0.18983 91 7 H 1S 0.00310 -0.34186 -0.11802 0.09971 0.13694 92 2S -0.15117 -0.35353 -0.09969 -0.02449 0.20285 93 8 H 1S -0.00289 0.34182 -0.11790 0.09967 -0.13680 94 2S 0.15119 0.35359 -0.09965 -0.02447 -0.20288 95 9 H 1S -0.04151 0.09651 0.04990 0.01434 0.01146 96 2S 0.27472 0.15304 0.03597 0.01070 -0.18763 97 10 H 1S 0.04153 -0.09653 0.04990 0.01437 -0.01146 98 2S -0.27466 -0.15305 0.03603 0.01063 0.18762 99 11 O 1S 0.00874 0.00337 0.00169 -0.00052 -0.00456 100 2S 0.12022 0.15222 -0.06210 0.03217 -0.11928 101 2PX -0.02787 -0.00182 0.03074 0.02689 0.02964 102 2PY 0.08090 -0.04651 0.02468 -0.01839 -0.01216 103 2PZ -0.03438 0.02283 0.01045 0.03580 0.01275 104 3S -0.78692 -0.52829 0.13221 -0.07918 0.57104 105 3PX 0.14622 0.01202 -0.13734 -0.16126 -0.17365 106 3PY 0.10947 0.09297 -0.02876 0.01925 -0.09445 107 3PZ 0.10465 -0.06173 -0.08888 -0.14546 -0.07546 108 4XX -0.00893 -0.09749 -0.06918 -0.18169 0.04073 109 4YY 0.07767 0.06003 -0.02017 0.00280 -0.06567 110 4ZZ -0.04745 0.09766 0.08452 0.18730 -0.00456 111 4XY -0.15200 -0.05323 0.09953 0.14696 0.14407 112 4XZ -0.04326 0.02884 0.00874 0.10738 0.01590 113 4YZ -0.15215 0.08094 0.08147 0.14070 0.04394 114 12 O 1S -0.00874 -0.00338 0.00169 -0.00052 0.00456 115 2S -0.12009 -0.15223 -0.06210 0.03210 0.11932 116 2PX 0.02786 0.00185 0.03074 0.02691 -0.02964 117 2PY 0.08092 -0.04651 -0.02472 0.01839 -0.01214 118 2PZ 0.03439 -0.02280 0.01044 0.03582 -0.01273 119 3S 0.78643 0.52837 0.13206 -0.07886 -0.57108 120 3PX -0.14614 -0.01219 -0.13733 -0.16135 0.17356 121 3PY 0.10937 0.09299 0.02876 -0.01915 -0.09447 122 3PZ -0.10467 0.06161 -0.08885 -0.14553 0.07537 123 4XX 0.00891 0.09746 -0.06915 -0.18174 -0.04082 124 4YY -0.07759 -0.06004 -0.02015 0.00280 0.06567 125 4ZZ 0.04744 -0.09762 0.08447 0.18733 0.00466 126 4XY -0.15194 -0.05342 -0.09956 -0.14700 0.14402 127 4XZ 0.04326 -0.02881 0.00872 0.10744 -0.01583 128 4YZ -0.15216 0.08086 -0.08143 -0.14078 0.04385 129 13 C 1S -0.00001 -0.00001 0.02844 -0.02163 -0.00002 130 2S 0.00002 0.00001 -0.25791 -0.00220 0.00005 131 2PX 0.00000 -0.00002 0.08706 -0.03987 -0.00004 132 2PY 0.06177 0.08283 0.00001 0.00000 -0.07220 133 2PZ -0.00006 0.00000 0.17020 -0.08688 -0.00008 134 3S 0.00056 0.00017 -1.07772 1.32672 0.00089 135 3PX -0.00022 0.00002 0.17258 -0.36063 -0.00025 136 3PY 0.25248 0.04144 -0.00003 0.00010 -0.20032 137 3PZ -0.00003 -0.00017 0.39835 -0.28732 -0.00027 138 4XX 0.00004 -0.00001 0.06834 0.12578 -0.00001 139 4YY -0.00004 -0.00005 0.16430 -0.24846 -0.00017 140 4ZZ -0.00002 0.00006 -0.15816 0.11511 0.00016 141 4XY -0.11457 -0.13246 -0.00002 0.00006 -0.09859 142 4XZ -0.00002 0.00002 0.05326 -0.10926 -0.00007 143 4YZ 0.03338 0.09809 -0.00001 0.00001 -0.04578 144 14 H 1S -0.00002 -0.00004 0.04531 -0.06044 -0.00001 145 2S 0.00003 0.00002 -0.06118 0.01569 0.00003 146 15 H 1S -0.00009 0.00000 0.10739 -0.23484 -0.00015 147 2S -0.00009 0.00009 -0.11492 -0.01427 0.00002 148 16 C 1S 0.01484 -0.00360 -0.02115 0.00302 -0.03352 149 2S 0.11881 -0.01531 -0.29788 0.43174 -0.61948 150 2PX 0.13932 0.10618 -0.04661 -0.01034 -0.01787 151 2PY 0.04917 0.02705 0.05152 -0.12445 0.11541 152 2PZ 0.11401 0.09359 -0.01727 -0.02009 0.03549 153 3S -1.50844 -0.75642 1.25171 -1.08709 1.35978 154 3PX -0.14288 0.05690 -0.29384 0.26639 -0.03161 155 3PY 0.54107 0.52958 -0.90962 0.90035 -0.78643 156 3PZ 0.15564 0.01314 0.09918 -0.00777 -0.17790 157 4XX 0.03850 -0.07420 0.38074 -0.20357 0.27556 158 4YY 0.03163 0.10536 0.04789 0.02775 -0.00052 159 4ZZ -0.13769 -0.07385 -0.40351 0.07799 -0.23373 160 4XY 0.10946 0.04080 -0.04451 -0.02967 0.06006 161 4XZ 0.33069 0.22035 0.10757 -0.01336 -0.00019 162 4YZ 0.00969 0.09801 -0.33107 0.18013 -0.05334 163 17 H 1S -0.01687 -0.15342 0.12266 -0.14036 0.01766 164 2S -0.06970 -0.08354 0.21220 -0.22367 0.19466 165 18 C 1S -0.02253 -0.02643 0.02168 -0.01237 -0.00604 166 2S -0.47236 -0.46182 0.20619 -0.02915 -0.14774 167 2PX -0.14744 -0.11324 0.00067 0.03204 -0.04243 168 2PY -0.01634 0.00510 -0.16267 0.07728 -0.02235 169 2PZ -0.11918 -0.05373 -0.06242 0.04742 -0.08393 170 3S 2.14929 2.11711 -0.70780 0.51246 -0.31331 171 3PX 1.04003 0.75552 -0.33246 0.22469 0.10503 172 3PY -0.91332 -0.94773 0.25913 -0.19110 -0.04963 173 3PZ 0.74708 0.56956 -0.40815 0.22276 -0.30512 174 4XX 0.14326 0.02445 0.37658 -0.15570 0.28603 175 4YY -0.01883 -0.00457 -0.17293 0.05473 0.01737 176 4ZZ -0.13723 -0.01093 -0.15079 0.04980 -0.30475 177 4XY 0.03732 0.06744 0.02741 -0.08371 -0.32182 178 4XZ 0.21809 0.16337 -0.22321 0.02118 0.00160 179 4YZ 0.06838 -0.07505 -0.12557 0.01892 0.39394 180 19 H 1S 0.05256 -0.00990 -0.00184 -0.00372 0.02495 181 2S 0.41410 0.31849 -0.15943 0.09309 -0.00007 182 20 C 1S -0.01483 0.00360 -0.02115 0.00300 0.03353 183 2S -0.11841 0.01528 -0.29780 0.43130 0.62005 184 2PX -0.13932 -0.10618 -0.04665 -0.01030 0.01789 185 2PY 0.04927 0.02706 -0.05149 0.12435 0.11554 186 2PZ -0.11403 -0.09358 -0.01729 -0.02005 -0.03551 187 3S 1.50745 0.75619 1.25172 -1.08644 -1.36151 188 3PX 0.14302 -0.05662 -0.29372 0.26633 0.03190 189 3PY 0.54038 0.52929 0.90966 -0.90010 -0.78780 190 3PZ -0.15561 -0.01329 0.09911 -0.00777 0.17798 191 4XX -0.03834 0.07391 0.38067 -0.20339 -0.27583 192 4YY -0.03165 -0.10538 0.04789 0.02782 0.00047 193 4ZZ 0.13750 0.07418 -0.40342 0.07776 0.23395 194 4XY 0.10956 0.04072 0.04450 0.02967 0.06007 195 4XZ -0.33069 -0.22043 0.10755 -0.01330 0.00013 196 4YZ 0.00966 0.09787 0.33105 -0.18015 -0.05355 197 21 H 1S 0.01683 0.15334 0.12273 -0.14047 -0.01785 198 2S 0.06952 0.08348 0.21214 -0.22358 -0.19500 199 22 C 1S 0.02252 0.02642 0.02168 -0.01238 0.00602 200 2S 0.47231 0.46175 0.20633 -0.02939 0.14764 201 2PX 0.14744 0.11325 0.00071 0.03197 0.04247 202 2PY -0.01638 0.00499 0.16267 -0.07727 -0.02247 203 2PZ 0.11917 0.05378 -0.06240 0.04735 0.08400 204 3S -2.14889 -2.11693 -0.70833 0.51308 0.31419 205 3PX -1.03989 -0.75557 -0.33279 0.22509 -0.10460 206 3PY -0.91313 -0.94754 -0.25938 0.19149 -0.04933 207 3PZ -0.74690 -0.56932 -0.40814 0.22273 0.30549 208 4XX -0.14312 -0.02475 0.37643 -0.15546 -0.28627 209 4YY 0.01882 0.00468 -0.17291 0.05474 -0.01721 210 4ZZ 0.13709 0.01110 -0.15066 0.04955 0.30477 211 4XY 0.03742 0.06744 -0.02760 0.08395 -0.32169 212 4XZ -0.21808 -0.16330 -0.22323 0.02125 -0.00143 213 4YZ 0.06852 -0.07517 0.12571 -0.01917 0.39392 214 23 H 1S -0.05263 0.00995 -0.00185 -0.00372 -0.02496 215 2S -0.41401 -0.31844 -0.15950 0.09321 0.00023 176 177 178 179 180 V V V V V Eigenvalues -- 2.30653 2.32434 2.37549 2.37586 2.40379 1 1 C 1S -0.00354 -0.00395 0.01126 0.02076 -0.00080 2 2S -0.12941 -0.01792 0.14427 -0.00102 -0.01710 3 2PX -0.06562 0.20077 0.00750 -0.03307 0.07924 4 2PY -0.02133 -0.00506 0.00421 -0.02430 0.05937 5 2PZ 0.00068 0.12020 -0.00433 -0.04758 0.00893 6 3S 0.93835 -0.03072 -1.20002 -0.37942 -0.73446 7 3PX -1.87137 1.82714 -0.27027 -0.55849 0.49701 8 3PY 0.46201 -0.03959 -1.28681 -0.40234 -1.41596 9 3PZ -1.17056 1.21631 -0.18722 -0.29230 0.16844 10 4XX 0.03414 -0.17765 0.07265 0.08170 -0.08268 11 4YY 0.06211 0.03065 -0.03843 -0.04145 0.02639 12 4ZZ -0.04661 0.13953 -0.05558 0.01594 0.03796 13 4XY 0.08128 0.13503 0.14412 -0.03532 -0.08920 14 4XZ -0.11566 0.13071 0.04450 -0.16309 0.13918 15 4YZ 0.03976 0.14134 -0.05446 -0.05378 0.00022 16 2 C 1S 0.01272 -0.03970 -0.02472 -0.00436 -0.03339 17 2S 0.55254 -0.51714 -0.12883 0.20797 -0.77618 18 2PX 0.04866 0.03598 -0.03721 -0.03055 -0.05834 19 2PY 0.11839 -0.19553 0.15115 0.04986 -0.00281 20 2PZ 0.10335 -0.02020 -0.04428 0.04378 -0.12943 21 3S -2.13028 1.96115 1.82872 -0.27353 3.47704 22 3PX -1.40531 0.68085 0.94760 0.04064 0.67709 23 3PY 0.78669 -0.42076 1.02522 0.12084 1.02580 24 3PZ -0.98570 0.64091 0.79576 -0.04537 1.45664 25 4XX -0.10142 -0.06128 0.06428 0.05047 0.14614 26 4YY 0.19675 0.17500 0.19871 -0.10803 -0.06370 27 4ZZ -0.16872 -0.09844 -0.24367 -0.01829 0.05160 28 4XY -0.23096 -0.25461 0.29307 0.02552 0.03617 29 4XZ -0.18874 0.18407 -0.11871 -0.06145 -0.13712 30 4YZ 0.16587 -0.22515 -0.35344 0.00714 0.02545 31 3 C 1S -0.01272 -0.03972 0.02488 -0.00335 0.03338 32 2S -0.55256 -0.51725 0.12003 0.21300 0.77604 33 2PX -0.04863 0.03601 0.03846 -0.02902 0.05834 34 2PY 0.11841 0.19549 0.15310 -0.04365 -0.00278 35 2PZ -0.10334 -0.02020 0.04244 0.04555 0.12942 36 3S 2.13064 1.96174 -1.81568 -0.34772 -3.47663 37 3PX 1.40546 0.68070 -0.94836 0.00194 -0.67692 38 3PY 0.78676 0.42048 1.02943 -0.07909 1.02597 39 3PZ 0.98573 0.64094 -0.79309 -0.07770 -1.45650 40 4XX 0.10134 -0.06130 -0.06619 0.04783 -0.14611 41 4YY -0.19668 0.17498 -0.19413 -0.11605 0.06374 42 4ZZ 0.16872 -0.09840 0.24413 -0.00834 -0.05165 43 4XY -0.23098 0.25462 0.29384 -0.01356 0.03622 44 4XZ 0.18884 0.18409 0.12108 -0.05662 0.13713 45 4YZ 0.16586 0.22519 -0.35280 -0.02153 0.02549 46 4 C 1S 0.00353 -0.00394 -0.01210 0.02028 0.00079 47 2S 0.12943 -0.01792 -0.14416 -0.00688 0.01709 48 2PX 0.06565 0.20078 -0.00613 -0.03337 -0.07921 49 2PY -0.02134 0.00504 0.00321 0.02447 0.05938 50 2PZ -0.00067 0.12020 0.00628 -0.04737 -0.00890 51 3S -0.93838 -0.03086 1.21454 -0.33039 0.73458 52 3PX 1.87175 1.82696 0.29295 -0.54705 -0.49669 53 3PY 0.46178 0.03960 -1.30218 0.34951 -1.41607 54 3PZ 1.17088 1.21621 0.19912 -0.28453 -0.16820 55 4XX -0.03418 -0.17771 -0.07591 0.07869 0.08265 56 4YY -0.06209 0.03067 0.04009 -0.03987 -0.02636 57 4ZZ 0.04661 0.13958 0.05488 0.01819 -0.03799 58 4XY 0.08127 -0.13500 0.14253 0.04114 -0.08926 59 4XZ 0.11565 0.13068 -0.03781 -0.16474 -0.13911 60 4YZ 0.03972 -0.14137 -0.05659 0.05154 0.00022 61 5 C 1S 0.01224 0.05232 0.00331 -0.02374 0.00307 62 2S 0.26093 0.37820 0.21266 -0.20055 -0.04047 63 2PX 0.00647 0.05209 -0.04326 -0.03040 0.02648 64 2PY -0.25688 -0.19956 -0.05491 0.10170 0.09945 65 2PZ -0.03209 0.04065 0.01098 -0.03371 0.00521 66 3S -0.42748 -1.91545 -1.55929 0.78958 -1.19087 67 3PX 0.40765 0.59075 0.68598 -0.29505 0.25725 68 3PY -1.22372 -0.51457 0.34200 0.11334 0.96549 69 3PZ 0.32071 0.43146 0.63656 -0.21072 0.19087 70 4XX -0.18452 -0.00792 -0.10352 0.00524 0.16204 71 4YY 0.27820 -0.18177 0.07032 0.07856 -0.14505 72 4ZZ -0.03479 0.26197 -0.00225 -0.09243 -0.05664 73 4XY -0.24750 0.21585 0.21814 -0.08766 -0.02987 74 4XZ -0.27326 -0.29876 0.01930 0.14301 0.06854 75 4YZ 0.07776 0.12430 -0.22125 -0.07184 0.09662 76 6 C 1S -0.01223 0.05232 -0.00234 -0.02385 -0.00306 77 2S -0.26084 0.37826 -0.20426 -0.20900 0.04058 78 2PX -0.00649 0.05210 0.04446 -0.02863 -0.02646 79 2PY -0.25685 0.19959 -0.05070 -0.10386 0.09951 80 2PZ 0.03209 0.04066 -0.00959 -0.03414 -0.00518 81 3S 0.42708 -1.91578 1.52555 0.85233 1.19035 82 3PX -0.40762 0.59096 -0.67329 -0.32268 -0.25701 83 3PY -1.22357 0.51453 0.34648 -0.09921 0.96562 84 3PZ -0.32067 0.43159 -0.62734 -0.23644 -0.19068 85 4XX 0.18449 -0.00796 0.10325 0.00946 -0.16204 86 4YY -0.27820 -0.18170 -0.07348 0.07560 0.14500 87 4ZZ 0.03481 0.26194 0.00602 -0.09225 0.05670 88 4XY -0.24758 -0.21586 0.21436 0.09649 -0.02990 89 4XZ 0.27319 -0.29882 -0.02516 0.14209 -0.06861 90 4YZ 0.07769 -0.12426 -0.22401 0.06274 0.09660 91 7 H 1S 0.06769 0.08584 0.32563 0.05560 0.08774 92 2S -0.17706 0.10164 0.29180 -0.01023 0.37151 93 8 H 1S -0.06776 0.08580 -0.32757 0.04232 -0.08770 94 2S 0.17706 0.10158 -0.29118 -0.02208 -0.37152 95 9 H 1S 0.27932 0.06677 -0.07152 -0.01575 -0.12228 96 2S 0.03529 -0.04767 -0.20529 0.04224 -0.15453 97 10 H 1S -0.27930 0.06679 0.07212 -0.01282 0.12229 98 2S -0.03530 -0.04772 0.20338 0.05056 0.15451 99 11 O 1S 0.00134 0.00137 -0.00989 0.00070 -0.00460 100 2S 0.04362 -0.01269 -0.17999 0.09159 -0.18896 101 2PX 0.05300 0.07950 0.00817 -0.02218 -0.00868 102 2PY -0.02055 0.01609 0.02874 -0.03057 -0.01421 103 2PZ 0.03314 0.05600 -0.00530 -0.00188 -0.00450 104 3S -0.15420 -0.05210 0.76398 -0.24172 0.91346 105 3PX -0.39719 -0.43273 -0.13902 0.13509 0.06360 106 3PY 0.02313 0.02020 -0.14670 0.06446 -0.16721 107 3PZ -0.23561 -0.28811 0.02142 0.04114 0.06294 108 4XX 0.07674 0.09979 0.01678 -0.00438 0.01532 109 4YY -0.02011 -0.02452 -0.05935 0.01078 -0.08897 110 4ZZ -0.03138 -0.07796 -0.04825 0.01565 0.05413 111 4XY 0.36613 0.26904 0.19919 -0.06270 -0.09159 112 4XZ -0.05872 -0.03489 -0.02344 0.03992 0.01991 113 4YZ 0.17779 0.15528 -0.03512 -0.02629 -0.02682 114 12 O 1S -0.00134 0.00137 0.00985 0.00110 0.00460 115 2S -0.04367 -0.01271 0.17609 0.09889 0.18893 116 2PX -0.05299 0.07950 -0.00725 -0.02249 0.00870 117 2PY -0.02057 -0.01609 0.02747 0.03171 -0.01422 118 2PZ -0.03313 0.05601 0.00538 -0.00166 0.00450 119 3S 0.15429 -0.05200 -0.75348 -0.27282 -0.91338 120 3PX 0.39711 -0.43278 0.13333 0.14062 -0.06371 121 3PY 0.02313 -0.02015 -0.14396 -0.07045 -0.16719 122 3PZ 0.23555 -0.28814 -0.02311 0.04022 -0.06299 123 4XX -0.07666 0.09973 -0.01657 -0.00503 -0.01534 124 4YY 0.02004 -0.02449 0.05883 0.01319 0.08899 125 4ZZ 0.03135 -0.07795 0.04756 0.01758 -0.05413 126 4XY 0.36609 -0.26909 0.19647 0.07074 -0.09162 127 4XZ 0.05873 -0.03490 0.02179 0.04085 -0.01992 128 4YZ 0.17776 -0.15532 -0.03621 0.02483 -0.02687 129 13 C 1S 0.00000 0.03912 -0.00007 0.00383 0.00000 130 2S -0.00003 0.52128 0.00262 -0.12598 0.00007 131 2PX 0.00001 0.00770 0.00174 -0.08423 -0.00001 132 2PY 0.03023 0.00001 -0.00218 -0.00001 -0.09674 133 2PZ 0.00003 -0.04851 0.00014 -0.00670 -0.00004 134 3S -0.00023 -1.37296 -0.00446 0.20943 0.00016 135 3PX 0.00000 -0.35874 -0.00389 0.18697 -0.00016 136 3PY 0.00749 0.00006 -0.14732 -0.00305 -0.50102 137 3PZ 0.00002 0.31622 -0.00026 0.01890 -0.00008 138 4XX -0.00003 -0.17739 0.00942 -0.45994 -0.00005 139 4YY 0.00005 -0.02768 0.00178 -0.08764 0.00003 140 4ZZ -0.00001 0.16099 -0.01233 0.60299 -0.00001 141 4XY -0.20432 0.00006 -0.15701 -0.00321 -0.24529 142 4XZ 0.00001 -0.20078 0.01301 -0.63968 0.00008 143 4YZ 0.07316 -0.00002 -0.03494 -0.00066 0.21769 144 14 H 1S 0.00002 0.26313 -0.00939 0.46092 0.00000 145 2S 0.00004 0.37983 0.00938 -0.45767 0.00009 146 15 H 1S 0.00002 -0.07083 0.00810 -0.39833 0.00002 147 2S 0.00001 -0.01812 -0.00320 0.15491 -0.00002 148 16 C 1S -0.00163 0.00487 0.00470 0.00352 -0.05212 149 2S -0.07796 0.02848 -0.18950 0.04275 -0.76523 150 2PX 0.03505 -0.02267 -0.03881 0.02205 -0.07541 151 2PY 0.05875 -0.05409 0.04801 0.01998 0.11527 152 2PZ 0.05413 0.03553 -0.03309 0.02704 0.04898 153 3S -0.61702 -0.07637 0.49546 -0.35083 2.23852 154 3PX 0.16090 0.24537 0.27853 -0.06710 0.19880 155 3PY 0.18265 0.09755 -0.18028 -0.06858 -1.15563 156 3PZ 0.09094 0.28308 -0.06205 0.13522 -0.30315 157 4XX -0.02059 0.06018 -0.17975 0.07830 0.26860 158 4YY 0.12180 -0.05845 0.09128 -0.20156 0.19051 159 4ZZ -0.11787 0.00366 0.15399 0.09808 -0.36271 160 4XY -0.02855 0.03169 -0.17322 0.23407 -0.15344 161 4XZ 0.19731 0.04611 0.00733 -0.09430 0.00798 162 4YZ 0.11079 -0.10517 0.16860 -0.24968 0.10509 163 17 H 1S -0.09622 0.03000 -0.07854 0.16588 -0.12260 164 2S 0.03522 -0.09321 0.02710 0.01033 0.32134 165 18 C 1S -0.01863 -0.01344 -0.00225 -0.00952 -0.00306 166 2S -0.38718 -0.23808 0.23956 -0.26085 0.02598 167 2PX -0.09332 -0.05382 0.04849 -0.05218 -0.06049 168 2PY 0.00331 0.05677 0.01655 0.06263 -0.02944 169 2PZ -0.05066 -0.03369 0.03681 -0.04198 -0.01451 170 3S 1.62466 0.50338 -0.57714 0.33415 -1.03645 171 3PX 0.64791 0.28110 -0.47739 0.23639 -0.56048 172 3PY -0.61174 -0.07402 0.25773 -0.03106 0.18778 173 3PZ 0.48319 0.13942 0.07260 0.08058 -0.21238 174 4XX 0.03782 0.05108 -0.34175 0.11905 0.09267 175 4YY -0.00766 0.05512 0.01452 0.09476 0.08883 176 4ZZ -0.00168 -0.10365 0.25846 -0.18956 -0.19327 177 4XY 0.05772 -0.05585 0.07209 0.00668 0.27708 178 4XZ 0.08897 0.09987 0.17767 0.09074 0.00710 179 4YZ -0.05945 -0.04881 -0.10642 -0.01443 -0.41247 180 19 H 1S 0.00424 -0.07349 -0.08483 -0.04727 -0.06342 181 2S 0.24849 0.10545 -0.05769 0.07587 -0.07408 182 20 C 1S 0.00163 0.00485 -0.00484 0.00332 0.05213 183 2S 0.07783 0.02818 0.18768 0.05035 0.76536 184 2PX -0.03507 -0.02265 0.03787 0.02361 0.07542 185 2PY 0.05873 0.05403 0.04884 -0.01802 0.11528 186 2PZ -0.05414 0.03557 0.03197 0.02835 -0.04901 187 3S 0.61743 -0.07577 -0.48071 -0.37041 -2.23915 188 3PX -0.16092 0.24538 -0.27554 -0.07853 -0.19873 189 3PY 0.18298 -0.09724 -0.18291 0.06158 -1.15608 190 3PZ -0.09093 0.28292 0.05658 0.13750 0.30327 191 4XX 0.02064 0.06019 0.17638 0.08558 -0.26857 192 4YY -0.12178 -0.05836 -0.08288 -0.20514 -0.19052 193 4ZZ 0.11782 0.00358 -0.15795 0.09174 0.36268 194 4XY -0.02859 -0.03167 -0.16355 -0.24103 -0.15340 195 4XZ -0.19729 0.04620 -0.00338 -0.09450 -0.00799 196 4YZ 0.11090 0.10510 0.15834 0.25642 0.10505 197 21 H 1S 0.09627 0.02995 0.07171 0.16909 0.12257 198 2S -0.03514 -0.09312 -0.02753 0.00930 -0.32148 199 22 C 1S 0.01864 -0.01344 0.00264 -0.00942 0.00305 200 2S 0.38725 -0.23819 -0.22876 -0.27036 -0.02603 201 2PX 0.09333 -0.05388 -0.04634 -0.05413 0.06050 202 2PY 0.00334 -0.05676 0.01911 -0.06189 -0.02947 203 2PZ 0.05064 -0.03371 -0.03508 -0.04347 0.01452 204 3S -1.62488 0.50344 0.56313 0.35672 1.03686 205 3PX -0.64813 0.28110 0.46742 0.25550 0.56070 206 3PY -0.61182 0.07415 0.25621 0.04123 0.18780 207 3PZ -0.48327 0.13948 -0.07584 0.07734 0.21249 208 4XX -0.03777 0.05108 0.33664 0.13291 -0.09260 209 4YY 0.00763 0.05513 -0.01840 0.09408 -0.08891 210 4ZZ 0.00168 -0.10367 -0.25051 -0.19996 0.19326 211 4XY 0.05771 0.05579 0.07228 -0.00370 0.27711 212 4XZ -0.08902 0.09994 -0.18127 0.08338 -0.00709 213 4YZ -0.05943 0.04888 -0.10688 0.00993 -0.41243 214 23 H 1S -0.00425 -0.07352 0.08666 -0.04375 0.06337 215 2S -0.24856 0.10551 0.05456 0.07806 0.07415 181 182 183 184 185 V V V V V Eigenvalues -- 2.45160 2.45286 2.52409 2.57314 2.58327 1 1 C 1S -0.03274 0.00645 -0.10133 -0.00089 0.01826 2 2S -0.03995 0.04558 -0.47001 -0.11507 0.07223 3 2PX -0.01138 -0.03313 -0.01964 0.00077 -0.04038 4 2PY 0.04615 -0.06228 0.11338 -0.02371 -0.05352 5 2PZ 0.03787 -0.00542 -0.04166 0.05861 0.02042 6 3S 0.79231 0.09797 2.67746 0.30016 -0.43818 7 3PX -0.13437 -0.80615 -0.60040 -0.07622 -0.72769 8 3PY 0.18434 0.46168 1.49415 0.35794 -0.26596 9 3PZ -0.05390 -0.39395 -0.23537 0.11723 -0.37203 10 4XX 0.05880 0.19276 0.02168 0.12807 -0.27966 11 4YY 0.05884 -0.03294 0.21187 0.07610 -0.01135 12 4ZZ -0.20721 -0.14283 -0.34242 -0.17931 0.32058 13 4XY 0.01776 0.08370 -0.13452 -0.08278 0.03829 14 4XZ 0.14286 -0.08761 0.50536 -0.06306 0.05988 15 4YZ -0.02265 -0.05102 0.16966 -0.36899 -0.23039 16 2 C 1S 0.01071 0.04659 0.04786 0.05094 0.02219 17 2S 0.20959 0.66933 0.35079 0.15411 0.34796 18 2PX -0.08674 -0.01522 -0.12312 -0.03478 0.01303 19 2PY 0.05535 0.00742 0.21655 -0.19759 -0.02317 20 2PZ 0.02769 0.03705 -0.05982 0.02177 0.03870 21 3S -0.49854 -2.89948 -1.89806 -2.08794 -1.32866 22 3PX -0.14021 0.16765 -0.82231 -0.47807 -0.05403 23 3PY 0.07472 -0.33123 0.16074 -1.24123 -0.12400 24 3PZ -0.19748 -0.72564 -0.61212 -0.47646 -0.44244 25 4XX 0.04098 -0.02112 -0.10582 0.17333 -0.17359 26 4YY -0.03971 0.04725 -0.05253 -0.42731 -0.05183 27 4ZZ -0.03697 -0.09733 0.13645 0.21371 0.14291 28 4XY 0.04351 0.04159 0.18988 -0.32098 0.13000 29 4XZ -0.09623 0.05339 -0.34272 -0.20794 0.08962 30 4YZ 0.04561 -0.09566 0.13183 -0.09357 -0.41203 31 3 C 1S 0.01050 -0.04663 0.04786 -0.05095 -0.02220 32 2S 0.20641 -0.67027 0.35080 -0.15413 -0.34794 33 2PX -0.08667 0.01560 -0.12313 0.03476 -0.01299 34 2PY -0.05530 0.00766 -0.21659 -0.19759 -0.02309 35 2PZ 0.02750 -0.03719 -0.05983 -0.02176 -0.03866 36 3S -0.48491 2.90152 -1.89772 2.08828 1.32881 37 3PX -0.14096 -0.16717 -0.82218 0.47809 0.05401 38 3PY -0.07625 -0.33094 -0.16095 -1.24121 -0.12394 39 3PZ -0.19402 0.72648 -0.61202 0.47654 0.44242 40 4XX 0.04109 0.02096 -0.10586 -0.17334 0.17350 41 4YY -0.03994 -0.04707 -0.05240 0.42734 0.05191 42 4ZZ -0.03650 0.09748 0.13637 -0.21372 -0.14295 43 4XY -0.04330 0.04175 -0.18995 -0.32090 0.13008 44 4XZ -0.09646 -0.05298 -0.34272 0.20803 -0.08967 45 4YZ -0.04608 -0.09547 -0.13181 -0.09361 -0.41196 46 4 C 1S -0.03277 -0.00630 -0.10133 0.00091 -0.01827 47 2S -0.04019 -0.04545 -0.46997 0.11520 -0.07232 48 2PX -0.01122 0.03317 -0.01966 -0.00076 0.04034 49 2PY -0.04644 -0.06208 -0.11339 -0.02370 -0.05354 50 2PZ 0.03789 0.00524 -0.04167 -0.05862 -0.02036 51 3S 0.79188 -0.10136 2.67736 -0.30067 0.43805 52 3PX -0.13054 0.80663 -0.60052 0.07636 0.72773 53 3PY -0.18216 0.46239 -1.49403 0.35828 -0.26615 54 3PZ -0.05203 0.39412 -0.23544 -0.11722 0.37224 55 4XX 0.05790 -0.19300 0.02166 -0.12804 0.27943 56 4YY 0.05899 0.03268 0.21183 -0.07623 0.01168 57 4ZZ -0.20652 0.14375 -0.34238 0.17942 -0.32071 58 4XY -0.01734 0.08381 0.13452 -0.08273 0.03811 59 4XZ 0.14327 0.08696 0.50537 0.06294 -0.06001 60 4YZ 0.02239 -0.05112 -0.16976 -0.36906 -0.23015 61 5 C 1S 0.00957 0.00598 0.03542 0.04325 0.02770 62 2S 0.10424 0.10443 0.12078 0.04464 0.21513 63 2PX 0.00816 -0.03028 0.10577 0.01745 0.02734 64 2PY -0.06198 -0.05929 -0.15057 0.19599 -0.01844 65 2PZ 0.03708 0.01265 0.07276 0.01940 -0.03206 66 3S -0.25959 0.04301 -0.82284 -1.23794 -1.43905 67 3PX 0.15502 0.12632 0.51712 0.12029 0.64866 68 3PY 0.02451 -0.72725 0.16169 0.72641 0.02880 69 3PZ 0.09504 0.21673 0.37904 0.11602 0.48831 70 4XX 0.02263 -0.18102 -0.06855 -0.01409 0.04921 71 4YY -0.04504 0.09322 0.00704 -0.35131 -0.00275 72 4ZZ 0.00866 0.11140 0.08905 0.34972 -0.04922 73 4XY 0.04761 0.21158 0.10457 -0.09814 -0.32608 74 4XZ -0.07514 -0.06864 -0.26450 -0.20522 -0.23725 75 4YZ 0.06414 -0.26595 0.06531 -0.26365 0.28899 76 6 C 1S 0.00954 -0.00602 0.03541 -0.04326 -0.02771 77 2S 0.10372 -0.10489 0.12079 -0.04467 -0.21507 78 2PX 0.00831 0.03023 0.10577 -0.01744 -0.02740 79 2PY 0.06168 -0.05956 0.15060 0.19598 -0.01853 80 2PZ 0.03703 -0.01282 0.07276 -0.01940 0.03202 81 3S -0.25976 -0.04178 -0.82264 1.23814 1.43891 82 3PX 0.15437 -0.12706 0.51711 -0.12036 -0.64859 83 3PY -0.02797 -0.72716 -0.16160 0.72644 0.02896 84 3PZ 0.09398 -0.21719 0.37902 -0.11607 -0.48825 85 4XX 0.02349 0.18094 -0.06857 0.01411 -0.04932 86 4YY -0.04549 -0.09301 0.00713 0.35131 0.00287 87 4ZZ 0.00815 -0.11147 0.08899 -0.34974 0.04914 88 4XY -0.04664 0.21178 -0.10458 -0.09813 -0.32600 89 4XZ -0.07484 0.06896 -0.26446 0.20527 0.23716 90 4YZ -0.06537 -0.26566 -0.06532 -0.26362 0.28905 91 7 H 1S 0.04323 0.17990 0.00014 0.09917 0.11222 92 2S -0.07190 -0.01051 -0.10450 -0.34702 -0.11119 93 8 H 1S 0.04238 -0.18011 0.00018 -0.09925 -0.11220 94 2S -0.07181 0.01082 -0.10442 0.34707 0.11114 95 9 H 1S -0.01751 0.07992 0.01272 0.19594 0.11125 96 2S -0.03272 0.05184 -0.16391 -0.19259 -0.18822 97 10 H 1S -0.01788 -0.07985 0.01269 -0.19597 -0.11115 98 2S -0.03295 -0.05171 -0.16388 0.19263 0.18817 99 11 O 1S 0.00663 -0.00068 0.00904 0.00133 0.00039 100 2S -0.03216 0.03057 -0.29675 0.05839 -0.07298 101 2PX 0.00775 0.02192 -0.00987 0.02085 0.02084 102 2PY 0.03656 0.01876 0.12538 -0.01717 0.02465 103 2PZ -0.00899 0.00619 -0.02013 0.01171 0.01113 104 3S -0.08287 -0.26072 0.57441 -0.21368 0.14412 105 3PX 0.02336 -0.16672 0.08224 -0.04517 -0.19603 106 3PY 0.01563 0.03116 -0.14988 0.06118 -0.04251 107 3PZ -0.00356 -0.06516 0.12575 0.12062 0.00256 108 4XX -0.03708 0.02049 -0.06365 0.05360 -0.10376 109 4YY 0.04040 0.05074 0.06442 -0.04067 -0.00332 110 4ZZ 0.02758 -0.09062 0.01532 0.00216 0.10266 111 4XY -0.03269 0.12221 -0.00209 -0.06372 0.16196 112 4XZ -0.01108 -0.03107 -0.10133 -0.04286 0.00932 113 4YZ 0.05795 -0.00632 -0.13734 -0.35555 -0.15005 114 12 O 1S 0.00663 0.00064 0.00904 -0.00133 -0.00039 115 2S -0.03232 -0.03043 -0.29675 -0.05827 0.07271 116 2PX 0.00764 -0.02196 -0.00988 -0.02085 -0.02083 117 2PY -0.03648 0.01892 -0.12539 -0.01711 0.02449 118 2PZ -0.00902 -0.00615 -0.02013 -0.01171 -0.01114 119 3S -0.08162 0.26110 0.57443 0.21346 -0.14366 120 3PX 0.02417 0.16665 0.08226 0.04514 0.19607 121 3PY -0.01547 0.03122 0.14988 0.06109 -0.04229 122 3PZ -0.00326 0.06519 0.12572 -0.12060 -0.00269 123 4XX -0.03718 -0.02032 -0.06366 -0.05358 0.10371 124 4YY 0.04015 -0.05093 0.06443 0.04064 0.00339 125 4ZZ 0.02801 0.09049 0.01532 -0.00213 -0.10278 126 4XY 0.03330 0.12208 0.00209 -0.06378 0.16211 127 4XZ -0.01093 0.03112 -0.10132 0.04282 -0.00926 128 4YZ -0.05799 -0.00605 0.13730 -0.35548 -0.15031 129 13 C 1S -0.09096 0.00020 0.00975 0.00000 0.00000 130 2S -0.25813 0.00054 -0.12701 -0.00002 0.00000 131 2PX -0.12987 0.00030 0.04448 -0.00001 0.00001 132 2PY 0.00034 0.14834 0.00000 0.03023 0.02599 133 2PZ -0.23390 0.00054 0.09933 0.00000 0.00002 134 3S 2.91967 -0.00650 -0.25347 0.00007 -0.00011 135 3PX -0.23418 0.00053 0.04605 0.00003 0.00000 136 3PY 0.00034 0.14648 0.00001 0.20599 -0.05663 137 3PZ -1.39092 0.00313 0.18165 -0.00006 0.00006 138 4XX -0.55106 0.00126 0.04764 -0.00002 0.00003 139 4YY 0.34727 -0.00077 -0.14202 0.00003 0.00000 140 4ZZ 0.11254 -0.00027 0.10904 -0.00001 -0.00002 141 4XY 0.00041 0.15314 -0.00002 -0.08872 0.13337 142 4XZ 0.53610 -0.00123 -0.31408 0.00003 -0.00002 143 4YZ 0.00022 0.10474 0.00000 -0.09191 0.16470 144 14 H 1S -0.07978 0.00018 0.07840 -0.00001 0.00001 145 2S 0.01942 -0.00006 -0.05400 0.00000 -0.00001 146 15 H 1S 0.24430 -0.00056 -0.19374 0.00002 -0.00001 147 2S 0.08074 -0.00019 0.02840 0.00001 0.00000 148 16 C 1S 0.06921 0.04724 -0.01491 0.01534 0.02166 149 2S 0.12878 0.99781 -0.01294 -0.08086 0.43435 150 2PX 0.05780 0.00489 0.06338 0.00386 0.04439 151 2PY 0.17476 -0.22093 -0.00783 0.04130 -0.12106 152 2PZ -0.06313 -0.02006 0.05346 0.02635 0.04196 153 3S -2.35977 -2.26186 0.43269 -0.38939 -1.33225 154 3PX 0.09950 -0.01202 -0.10914 0.09396 0.25427 155 3PY 1.04110 1.32664 -0.33834 0.25125 0.84525 156 3PZ -0.08576 0.71572 -0.09673 -0.10258 0.44499 157 4XX 0.28026 0.18143 -0.15405 -0.02090 -0.06774 158 4YY -0.32603 -0.10987 0.08369 -0.01323 0.00361 159 4ZZ 0.10928 -0.22079 0.03103 0.08398 0.00166 160 4XY -0.03421 0.07530 -0.02669 -0.01988 -0.03618 161 4XZ -0.45288 -0.13332 0.01487 -0.03223 -0.10233 162 4YZ 0.21958 -0.21101 -0.12402 0.04880 -0.16334 163 17 H 1S 0.16810 0.06651 0.00852 -0.00357 -0.00656 164 2S -0.17747 -0.40638 0.11776 -0.05491 -0.24434 165 18 C 1S -0.02723 0.00735 0.00625 -0.00810 -0.03444 166 2S -0.10285 0.20873 0.17817 -0.06906 0.07927 167 2PX 0.09031 0.10896 0.03190 0.00213 0.09298 168 2PY 0.09341 -0.01549 -0.02771 0.01870 -0.13447 169 2PZ 0.05548 0.04248 0.01693 0.00629 0.03820 170 3S 0.90069 0.86433 -0.39617 0.52549 1.78027 171 3PX 0.47403 0.44014 -0.19216 0.16907 0.47938 172 3PY -0.07967 -0.05733 0.07367 -0.21336 -0.60951 173 3PZ 0.29910 0.27301 -0.06701 0.23031 0.40656 174 4XX 0.16402 0.25383 -0.02504 -0.03100 -0.09003 175 4YY -0.01322 -0.00538 -0.04742 -0.02139 0.25734 176 4ZZ -0.17150 -0.25977 0.06397 0.05344 -0.19806 177 4XY 0.03803 0.25040 0.03039 -0.01727 0.01713 178 4XZ 0.24018 -0.23790 0.01985 0.11453 0.07692 179 4YZ 0.00018 -0.24950 0.04741 -0.01377 -0.04741 180 19 H 1S -0.06310 0.10289 0.02285 -0.02737 -0.01920 181 2S 0.12332 0.06330 -0.03181 0.09731 0.18586 182 20 C 1S 0.06899 -0.04755 -0.01491 -0.01534 -0.02166 183 2S 0.12415 -0.99835 -0.01288 0.08085 -0.43436 184 2PX 0.05778 -0.00516 0.06337 -0.00389 -0.04438 185 2PY -0.17580 -0.22017 0.00785 0.04129 -0.12108 186 2PZ -0.06302 0.02036 0.05345 -0.02638 -0.04192 187 3S -2.34930 2.27238 0.43276 0.38934 1.33226 188 3PX 0.09948 0.01165 -0.10916 -0.09395 -0.25415 189 3PY -1.03494 1.33141 0.33839 0.25124 0.84541 190 3PZ -0.08903 -0.71543 -0.09671 0.10259 -0.44500 191 4XX 0.27951 -0.18273 -0.15403 0.02093 0.06770 192 4YY -0.32552 0.11138 0.08368 0.01323 -0.00356 193 4ZZ 0.11020 0.22029 0.03100 -0.08400 -0.00167 194 4XY 0.03447 0.07519 0.02670 -0.01990 -0.03616 195 4XZ -0.45230 0.13535 0.01489 0.03223 0.10230 196 4YZ -0.22048 -0.21005 0.12404 0.04877 -0.16330 197 21 H 1S 0.16775 -0.06728 0.00854 0.00358 0.00656 198 2S -0.17555 0.40728 0.11776 0.05489 0.24443 199 22 C 1S -0.02727 -0.00723 0.00626 0.00810 0.03444 200 2S -0.10384 -0.20825 0.17821 0.06906 -0.07929 201 2PX 0.08979 -0.10936 0.03191 -0.00213 -0.09298 202 2PY -0.09350 -0.01507 0.02771 0.01869 -0.13447 203 2PZ 0.05528 -0.04271 0.01693 -0.00630 -0.03817 204 3S 0.89682 -0.86843 -0.39645 -0.52550 -1.78024 205 3PX 0.47208 -0.44232 -0.19226 -0.16910 -0.47943 206 3PY 0.07943 -0.05769 -0.07379 -0.21333 -0.60952 207 3PZ 0.29785 -0.27434 -0.06711 -0.23030 -0.40650 208 4XX 0.16296 -0.25455 -0.02502 0.03099 0.09004 209 4YY -0.01321 0.00539 -0.04743 0.02141 -0.25735 210 4ZZ -0.17040 0.26057 0.06396 -0.05345 0.19808 211 4XY -0.03692 0.25057 -0.03040 -0.01728 0.01707 212 4XZ 0.24127 0.23680 0.01980 -0.11456 -0.07689 213 4YZ -0.00128 -0.24954 -0.04741 -0.01376 -0.04740 214 23 H 1S -0.06359 -0.10259 0.02286 0.02738 0.01920 215 2S 0.12306 -0.06388 -0.03187 -0.09732 -0.18586 186 187 188 189 190 V V V V V Eigenvalues -- 2.59383 2.61407 2.62377 2.63839 2.66182 1 1 C 1S -0.01444 0.00397 -0.00876 -0.03222 0.02264 2 2S -0.17160 -0.04794 -0.11838 -0.13165 0.20078 3 2PX -0.08222 0.03159 0.00293 -0.01343 -0.00106 4 2PY 0.01347 -0.00835 0.01074 0.11608 -0.04023 5 2PZ 0.09854 -0.01562 -0.02677 0.08876 0.00796 6 3S 0.22740 0.33391 -0.41350 1.04586 -0.87263 7 3PX -0.05050 0.00520 -0.05068 0.48250 0.31074 8 3PY 0.30528 -0.10415 0.29508 0.34023 -0.16127 9 3PZ 0.24946 -0.00752 -0.06702 0.48076 0.07503 10 4XX -0.17128 0.08918 -0.36766 -0.00203 -0.01786 11 4YY 0.29493 -0.01073 0.47848 0.13592 -0.05256 12 4ZZ -0.11903 -0.07078 -0.16046 -0.16737 0.06547 13 4XY 0.33841 -0.02737 -0.16782 0.32068 0.00768 14 4XZ 0.04335 -0.09631 -0.39020 0.13767 -0.08530 15 4YZ -0.51913 0.14262 0.16815 -0.27921 0.01103 16 2 C 1S -0.00024 -0.00574 -0.01337 -0.03639 -0.01569 17 2S 0.00320 -0.10931 0.16530 -0.25838 -0.09245 18 2PX 0.00316 0.08467 0.10525 -0.03514 0.00887 19 2PY -0.00639 -0.04199 -0.16075 0.10811 -0.04057 20 2PZ 0.01044 0.01067 0.08290 -0.00597 0.00578 21 3S -0.01500 0.34738 -0.09662 1.46654 0.60967 22 3PX -0.08564 -0.28285 -0.05223 -0.20003 0.20358 23 3PY -0.10483 0.21384 0.05492 0.46959 -0.13051 24 3PZ -0.08428 -0.20772 -0.08700 0.16186 0.19905 25 4XX -0.16222 0.13460 -0.09984 -0.20773 0.00999 26 4YY 0.05336 -0.04002 0.17617 0.23412 0.00427 27 4ZZ 0.09798 -0.08474 -0.20715 0.01913 -0.02235 28 4XY -0.03087 -0.14113 -0.18889 -0.00693 -0.05915 29 4XZ -0.00926 0.07538 -0.10791 0.02259 0.04122 30 4YZ -0.02599 0.11937 -0.12059 0.25059 -0.01661 31 3 C 1S -0.00025 0.00574 -0.01337 0.03640 -0.01571 32 2S 0.00322 0.10919 0.16543 0.25847 -0.09245 33 2PX 0.00319 -0.08475 0.10522 0.03515 0.00882 34 2PY 0.00635 -0.04210 0.16071 0.10809 0.04066 35 2PZ 0.01045 -0.01072 0.08292 0.00598 0.00581 36 3S -0.01454 -0.34715 -0.09673 -1.46689 0.61155 37 3PX -0.08539 0.28300 -0.05181 0.20000 0.20486 38 3PY 0.10446 0.21392 -0.05492 0.46952 0.12986 39 3PZ -0.08417 0.20780 -0.08682 -0.16198 0.20013 40 4XX -0.16231 -0.13458 -0.09995 0.20768 0.01040 41 4YY 0.05343 0.03992 0.17615 -0.23412 0.00398 42 4ZZ 0.09799 0.08490 -0.20704 -0.01909 -0.02260 43 4XY 0.03074 -0.14121 0.18876 -0.00701 0.05916 44 4XZ -0.00915 -0.07529 -0.10787 -0.02258 0.04106 45 4YZ 0.02620 0.11929 0.12082 0.25058 0.01685 46 4 C 1S -0.01442 -0.00396 -0.00875 0.03221 0.02272 47 2S -0.17149 0.04803 -0.11824 0.13157 0.20137 48 2PX -0.08225 -0.03160 0.00288 0.01342 -0.00096 49 2PY -0.01342 -0.00834 -0.01071 0.11607 0.04042 50 2PZ 0.09854 0.01565 -0.02676 -0.08876 0.00785 51 3S 0.22671 -0.33377 -0.41447 -1.04559 -0.87633 52 3PX -0.05083 -0.00506 -0.05100 -0.48265 0.31032 53 3PY -0.30471 -0.10393 -0.29470 0.34013 0.16352 54 3PZ 0.24925 0.00768 -0.06719 -0.48083 0.07422 55 4XX -0.17150 -0.08895 -0.36778 0.00206 -0.01769 56 4YY 0.29495 0.01043 0.47842 -0.13592 -0.05289 57 4ZZ -0.11881 0.07089 -0.16028 0.16734 0.06565 58 4XY -0.33846 -0.02753 0.16782 0.32066 -0.00708 59 4XZ 0.04344 0.09658 -0.39016 -0.13768 -0.08565 60 4YZ 0.51919 0.14279 -0.16794 -0.27915 -0.01147 61 5 C 1S 0.00161 -0.00992 -0.02416 -0.03328 -0.00457 62 2S 0.03900 0.00343 0.11281 -0.27459 -0.04704 63 2PX -0.02250 -0.00588 -0.11428 0.00600 -0.01305 64 2PY 0.02813 -0.09233 0.16032 0.03045 0.02160 65 2PZ -0.01040 0.01115 -0.09833 -0.01503 -0.01722 66 3S -0.23724 0.38641 0.13735 1.64352 0.13679 67 3PX 0.11852 -0.05744 0.04279 -0.81714 -0.09352 68 3PY -0.05674 -0.17540 0.02085 0.02216 -0.01468 69 3PZ 0.07040 -0.03421 0.02740 -0.59692 -0.02757 70 4XX 0.00241 -0.08010 -0.21880 -0.02559 0.02296 71 4YY 0.05750 0.15307 0.16887 -0.02878 0.00440 72 4ZZ -0.08252 -0.05530 -0.10655 0.05760 -0.01313 73 4XY -0.05206 0.09845 -0.18322 0.04166 -0.01987 74 4XZ -0.10630 0.00996 -0.05486 0.30419 0.02886 75 4YZ -0.04239 -0.05647 -0.15227 -0.05773 -0.00619 76 6 C 1S 0.00162 0.00994 -0.02415 0.03327 -0.00447 77 2S 0.03917 -0.00350 0.11296 0.27458 -0.04662 78 2PX -0.02249 0.00595 -0.11428 -0.00599 -0.01301 79 2PY -0.02807 -0.09221 -0.16032 0.03044 -0.02175 80 2PZ -0.01043 -0.01109 -0.09836 0.01503 -0.01715 81 3S -0.23817 -0.38658 0.13619 -1.64349 0.13139 82 3PX 0.11903 0.05741 0.04331 0.81716 -0.09157 83 3PY 0.05668 -0.17535 -0.02097 0.02205 0.01344 84 3PZ 0.07076 0.03419 0.02779 0.59689 -0.02605 85 4XX 0.00241 0.08027 -0.21873 0.02557 0.02312 86 4YY 0.05757 -0.15320 0.16880 0.02880 0.00410 87 4ZZ -0.08262 0.05536 -0.10657 -0.05759 -0.01297 88 4XY 0.05221 0.09831 0.18342 0.04168 0.01991 89 4XZ -0.10638 -0.00993 -0.05495 -0.30419 0.02829 90 4YZ 0.04219 -0.05658 0.15209 -0.05769 0.00640 91 7 H 1S -0.02829 -0.09338 0.14928 -0.19235 -0.00346 92 2S -0.05612 -0.05732 -0.08952 0.05127 0.02278 93 8 H 1S -0.02823 0.09327 0.14939 0.19234 -0.00306 94 2S -0.05606 0.05737 -0.08945 -0.05126 0.02299 95 9 H 1S 0.07233 -0.02146 0.13372 -0.09178 -0.00463 96 2S -0.04957 0.04027 -0.11113 0.19938 0.01143 97 10 H 1S 0.07233 0.02138 0.13374 0.09178 -0.00443 98 2S -0.04969 -0.04019 -0.11127 -0.19938 0.01080 99 11 O 1S -0.00384 -0.00092 -0.00339 0.00007 -0.00375 100 2S -0.17288 -0.04083 -0.49664 0.08542 0.01332 101 2PX 0.00141 -0.01044 0.02644 -0.02187 0.00212 102 2PY 0.08801 -0.00593 0.28207 -0.02312 -0.01923 103 2PZ -0.00481 -0.00195 -0.01797 -0.00676 0.00939 104 3S 0.38032 0.19274 0.89545 -0.12819 0.09819 105 3PX 0.16171 0.04989 -0.07973 0.00350 -0.06434 106 3PY -0.19032 -0.06023 -0.41300 0.08381 -0.01828 107 3PZ -0.24715 -0.03359 0.09989 0.21987 -0.01555 108 4XX -0.10320 0.01397 -0.06177 0.09560 0.01575 109 4YY 0.16427 0.01694 0.01040 -0.15447 -0.05526 110 4ZZ -0.13207 -0.02870 -0.11451 0.06220 0.01890 111 4XY -0.35481 -0.07364 0.11512 0.21689 0.03296 112 4XZ 0.08511 -0.00653 0.08519 -0.05942 0.00642 113 4YZ 0.51599 0.11113 -0.16195 -0.32125 -0.00471 114 12 O 1S -0.00384 0.00092 -0.00339 -0.00007 -0.00375 115 2S -0.17300 0.04116 -0.49670 -0.08546 0.01300 116 2PX 0.00141 0.01043 0.02643 0.02186 0.00216 117 2PY -0.08804 -0.00574 -0.28211 -0.02315 0.01916 118 2PZ -0.00480 0.00197 -0.01796 0.00675 0.00941 119 3S 0.38064 -0.19331 0.89553 0.12825 0.09915 120 3PX 0.16162 -0.04985 -0.07982 -0.00345 -0.06427 121 3PY 0.19038 -0.06050 0.41302 0.08383 0.01858 122 3PZ -0.24716 0.03348 0.09991 -0.21987 -0.01591 123 4XX -0.10320 -0.01394 -0.06183 -0.09558 0.01560 124 4YY 0.16421 -0.01693 0.01041 0.15445 -0.05496 125 4ZZ -0.13202 0.02877 -0.11447 -0.06221 0.01872 126 4XY 0.35470 -0.07353 -0.11526 0.21695 -0.03251 127 4XZ 0.08506 0.00649 0.08521 0.05939 0.00647 128 4YZ -0.51597 0.11094 0.16206 -0.32129 0.00420 129 13 C 1S 0.01378 0.00000 -0.00981 0.00000 0.04378 130 2S 0.07782 0.00001 -0.04433 0.00000 0.11132 131 2PX 0.02938 0.00001 -0.01690 -0.00001 0.02829 132 2PY 0.00000 0.10778 0.00004 -0.24181 0.00027 133 2PZ 0.02380 0.00000 -0.00783 0.00000 0.07911 134 3S -0.51479 0.00002 0.25415 -0.00010 -0.52943 135 3PX 0.05366 -0.00006 -0.03560 0.00001 -0.03917 136 3PY 0.00008 0.11929 0.00007 -0.69736 0.00077 137 3PZ 0.31191 0.00004 -0.18762 0.00003 0.24259 138 4XX 0.05908 0.00002 -0.05684 0.00005 0.08444 139 4YY -0.05770 -0.00002 0.08825 -0.00011 0.15082 140 4ZZ -0.01424 -0.00001 -0.02514 0.00005 -0.21303 141 4XY -0.00006 0.07958 0.00001 0.20795 -0.00025 142 4XZ -0.09628 -0.00002 0.05435 0.00007 -0.26777 143 4YZ -0.00008 0.01570 -0.00003 0.42521 -0.00054 144 14 H 1S 0.03913 0.00001 -0.02055 -0.00003 0.09810 145 2S -0.06878 0.00000 0.05215 0.00001 -0.08544 146 15 H 1S -0.04560 -0.00002 0.03877 0.00000 -0.01619 147 2S -0.03273 -0.00003 0.03255 0.00001 -0.02070 148 16 C 1S -0.00450 0.04152 0.00223 -0.06177 0.03200 149 2S -0.00812 0.20328 -0.05973 -0.40566 0.06096 150 2PX 0.02990 0.23339 -0.02740 -0.07146 0.23758 151 2PY 0.00216 0.01697 0.00961 -0.05157 0.01895 152 2PZ 0.04130 0.16469 -0.01880 0.00884 0.20617 153 3S 0.22648 -2.68869 -0.01985 2.01286 -1.13721 154 3PX -0.02574 0.73098 0.03236 -0.08296 0.79714 155 3PY -0.29173 1.16153 0.12642 -1.00340 0.37967 156 3PZ 0.00856 0.52124 -0.05283 -0.05595 0.62144 157 4XX -0.05502 -0.06671 0.03219 -0.08799 -0.36403 158 4YY 0.02858 -0.01669 0.02122 0.19183 0.51124 159 4ZZ 0.01418 0.08661 -0.02186 -0.03015 -0.20516 160 4XY -0.04363 -0.17033 0.05064 0.00441 -0.29041 161 4XZ 0.03210 -0.32203 -0.04167 0.20394 -0.52852 162 4YZ -0.05852 -0.11101 0.06326 -0.13088 -0.23224 163 17 H 1S 0.01711 0.03937 -0.04002 -0.06541 -0.17174 164 2S 0.12367 -0.22674 -0.04059 0.23812 -0.09108 165 18 C 1S 0.00139 -0.11503 0.00221 -0.00680 -0.04856 166 2S -0.00612 -0.41243 0.00517 0.00081 0.01824 167 2PX -0.00529 0.08689 0.00355 -0.07650 0.31356 168 2PY -0.00639 -0.32166 0.00360 -0.20760 0.16469 169 2PZ 0.00395 0.06305 0.00195 -0.04242 0.21766 170 3S -0.07673 5.45733 -0.00749 -0.58136 1.38245 171 3PX -0.03960 1.70480 -0.01778 -0.44729 0.64981 172 3PY 0.04883 -1.93259 -0.01099 -0.08664 0.14115 173 3PZ -0.01903 1.28399 -0.00817 -0.48850 0.49749 174 4XX -0.00275 -0.14697 -0.01080 -0.19318 0.22683 175 4YY -0.00733 0.63371 0.01887 0.38623 -0.13030 176 4ZZ 0.03477 -0.44581 -0.00947 -0.13733 -0.02994 177 4XY 0.00882 -0.02305 0.01551 -0.12126 0.26699 178 4XZ 0.03303 0.53763 -0.03008 -0.13362 0.42940 179 4YZ 0.01128 -0.00582 0.00622 0.03622 0.18447 180 19 H 1S -0.00954 -0.13859 0.01629 -0.02884 -0.00187 181 2S -0.00783 0.65568 -0.01577 -0.11259 0.15603 182 20 C 1S -0.00450 -0.04152 0.00220 0.06175 0.03187 183 2S -0.00791 -0.20320 -0.05974 0.40559 0.06052 184 2PX 0.02993 -0.23338 -0.02755 0.07139 0.23741 185 2PY -0.00208 0.01699 -0.00956 -0.05155 -0.01879 186 2PZ 0.04134 -0.16467 -0.01891 -0.00890 0.20619 187 3S 0.22586 2.68856 -0.01823 -2.01218 -1.13274 188 3PX -0.02547 -0.73082 0.03187 0.08265 0.79641 189 3PY 0.29130 1.16155 -0.12571 -1.00321 -0.37732 190 3PZ 0.00885 -0.52123 -0.05306 0.05580 0.62122 191 4XX -0.05506 0.06665 0.03221 0.08811 -0.36436 192 4YY 0.02860 0.01675 0.02124 -0.19206 0.51158 193 4ZZ 0.01417 -0.08664 -0.02193 0.03029 -0.20517 194 4XY 0.04369 -0.17027 -0.05074 0.00434 0.29052 195 4XZ 0.03203 0.32200 -0.04147 -0.20372 -0.52797 196 4YZ 0.05865 -0.11102 -0.06328 -0.13087 0.23261 197 21 H 1S 0.01709 -0.03937 -0.04004 0.06548 -0.17184 198 2S 0.12353 0.22673 -0.04045 -0.23812 -0.09033 199 22 C 1S 0.00135 0.11502 0.00228 0.00682 -0.04852 200 2S -0.00607 0.41244 0.00552 -0.00078 0.01883 201 2PX -0.00523 -0.08690 0.00352 0.07637 0.31348 202 2PY 0.00653 -0.32166 -0.00378 -0.20753 -0.16448 203 2PZ 0.00398 -0.06302 0.00191 0.04235 0.21759 204 3S -0.07539 -5.45726 -0.01102 0.58086 1.37830 205 3PX -0.03929 -1.70495 -0.01891 0.44704 0.64793 206 3PY -0.04831 -1.93250 0.00973 -0.08664 -0.14195 207 3PZ -0.01875 -1.28383 -0.00900 0.48832 0.49609 208 4XX -0.00284 0.14695 -0.01074 0.19309 0.22634 209 4YY -0.00707 -0.63373 0.01850 -0.38620 -0.12979 210 4ZZ 0.03459 0.44584 -0.00923 0.13737 -0.02996 211 4XY -0.00881 -0.02316 -0.01554 -0.12118 -0.26682 212 4XZ 0.03310 -0.53759 -0.03044 0.13351 0.42900 213 4YZ -0.01125 -0.00573 -0.00621 0.03632 -0.18451 214 23 H 1S -0.00956 0.13858 0.01638 0.02881 -0.00185 215 2S -0.00768 -0.65566 -0.01621 0.11254 0.15558 191 192 193 194 195 V V V V V Eigenvalues -- 2.66452 2.69010 2.71290 2.76349 2.84390 1 1 C 1S -0.02634 0.00972 -0.07490 -0.07995 0.05700 2 2S -0.24791 0.08577 -0.17177 -0.75270 0.58514 3 2PX -0.04319 0.00218 0.00081 0.11530 0.28832 4 2PY 0.04537 0.00282 0.26172 0.16496 -0.25890 5 2PZ 0.04159 -0.00187 0.01690 0.10336 0.16459 6 3S 1.45465 -0.44681 2.69110 3.64961 -2.51458 7 3PX 0.11993 -0.01501 -0.43127 0.56960 2.83645 8 3PY 0.96288 -0.16026 1.22278 3.00408 -1.99203 9 3PZ 0.31179 -0.09751 -0.08357 0.75625 1.53869 10 4XX -0.08620 -0.04194 0.00954 -0.06787 -0.08090 11 4YY 0.13385 0.01521 0.04897 0.17034 -0.00438 12 4ZZ -0.04656 0.00845 -0.13991 -0.15807 0.11786 13 4XY 0.26391 -0.03282 -0.12390 -0.02807 0.21317 14 4XZ 0.12783 -0.08433 0.21425 0.15115 -0.07560 15 4YZ -0.18930 0.03350 0.13106 0.18074 0.08976 16 2 C 1S 0.01442 -0.00484 0.02077 0.05520 -0.11593 17 2S 0.02747 0.00993 0.65140 0.72303 -1.04723 18 2PX 0.04442 0.02375 -0.00929 -0.09815 0.05267 19 2PY 0.00963 -0.01080 0.23162 -0.08847 0.18932 20 2PZ -0.00880 0.02138 0.02359 0.02981 -0.07543 21 3S -1.13091 0.16240 -2.31761 -4.98332 7.01126 22 3PX -0.52530 0.03859 -1.04536 -0.72713 2.33641 23 3PY -0.43511 -0.05065 0.33589 -2.26011 0.48609 24 3PZ -0.54528 0.01116 -1.23981 -1.13046 2.39465 25 4XX -0.14287 0.01355 -0.37934 0.02292 0.05613 26 4YY 0.06894 0.00671 0.47545 -0.22777 0.43950 27 4ZZ 0.13160 -0.03236 -0.21769 -0.01447 -0.28088 28 4XY -0.01420 -0.01583 0.17299 -0.31493 -0.37169 29 4XZ 0.12197 0.02429 -0.22832 -0.18800 0.31443 30 4YZ 0.06507 -0.01133 0.02085 -0.39902 -0.15390 31 3 C 1S -0.01439 -0.00484 -0.02077 -0.05520 0.11593 32 2S -0.02723 0.01007 -0.65137 -0.72298 1.04717 33 2PX -0.04445 0.02373 0.00930 0.09812 -0.05263 34 2PY 0.00955 0.01070 0.23160 -0.08848 0.18932 35 2PZ 0.00879 0.02138 -0.02359 -0.02981 0.07542 36 3S 1.12958 0.16213 2.31751 4.98311 -7.01111 37 3PX 0.52489 0.03827 1.04537 0.72687 -2.33636 38 3PY -0.43548 0.05036 0.33575 -2.26028 0.48641 39 3PZ 0.54487 0.01093 1.23979 1.13045 -2.39464 40 4XX 0.14282 0.01342 0.37937 -0.02297 -0.05615 41 4YY -0.06897 0.00690 -0.47550 0.22781 -0.43943 42 4ZZ -0.13153 -0.03245 0.21771 0.01447 0.28085 43 4XY -0.01431 0.01572 0.17286 -0.31491 -0.37174 44 4XZ -0.12205 0.02416 0.22834 0.18797 -0.31445 45 4YZ 0.06503 0.01131 0.02081 -0.39905 -0.15386 46 4 C 1S 0.02630 0.00969 0.07490 0.07995 -0.05701 47 2S 0.24750 0.08573 0.17180 0.75270 -0.58516 48 2PX 0.04319 0.00218 -0.00079 -0.11528 -0.28834 49 2PY 0.04528 -0.00293 0.26170 0.16495 -0.25887 50 2PZ -0.04161 -0.00188 -0.01691 -0.10337 -0.16459 51 3S -1.45285 -0.44607 -2.69106 -3.64949 2.51458 52 3PX -0.12051 -0.01514 0.43128 -0.56944 -2.83641 53 3PY 0.96265 0.16002 1.22292 3.00426 -1.99204 54 3PZ -0.31193 -0.09757 0.08351 -0.75633 -1.53871 55 4XX 0.08629 -0.04192 -0.00951 0.06789 0.08090 56 4YY -0.13379 0.01522 -0.04901 -0.17038 0.00437 57 4ZZ 0.04642 0.00840 0.13991 0.15808 -0.11785 58 4XY 0.26390 0.03292 -0.12389 -0.02810 0.21312 59 4XZ -0.12766 -0.08425 -0.21422 -0.15111 0.07563 60 4YZ -0.18927 -0.03354 0.13106 0.18072 0.08976 61 5 C 1S -0.04290 -0.00926 0.00386 -0.09482 -0.02932 62 2S -0.12577 -0.03309 -0.25229 -0.45785 -0.00440 63 2PX -0.02303 -0.01775 -0.01977 -0.01802 0.04224 64 2PY -0.11361 0.04618 0.35042 -0.28527 -0.09256 65 2PZ -0.03306 -0.01403 -0.01194 -0.02316 0.04008 66 3S 2.31712 0.24153 0.55558 6.39683 -0.33801 67 3PX -0.73177 -0.11892 -0.82865 -2.28416 -0.28813 68 3PY -0.66925 0.00668 0.39650 -1.89084 1.79769 69 3PZ -0.58071 -0.08275 -0.58630 -1.66342 -0.41112 70 4XX -0.10974 -0.01669 0.32663 -0.11713 -0.11875 71 4YY 0.20753 0.02554 -0.55832 0.51250 0.15286 72 4ZZ -0.10677 -0.02886 0.18833 -0.33790 -0.10850 73 4XY 0.03125 -0.03428 -0.37735 -0.07699 -0.41386 74 4XZ 0.21186 0.04058 0.15095 0.31751 0.08882 75 4YZ 0.13267 -0.02225 -0.25421 -0.02164 -0.33400 76 6 C 1S 0.04291 -0.00925 -0.00386 0.09482 0.02932 77 2S 0.12585 -0.03319 0.25227 0.45783 0.00441 78 2PX 0.02305 -0.01775 0.01980 0.01801 -0.04223 79 2PY -0.11357 -0.04636 0.35041 -0.28527 -0.09254 80 2PZ 0.03309 -0.01402 0.01197 0.02314 -0.04008 81 3S -2.31736 0.24129 -0.55548 -6.39674 0.33784 82 3PX 0.73190 -0.11914 0.82862 2.28403 0.28832 83 3PY -0.66934 -0.00701 0.39643 -1.89106 1.79768 84 3PZ 0.58070 -0.08288 0.58626 1.66324 0.41125 85 4XX 0.10969 -0.01651 -0.32667 0.11710 0.11869 86 4YY -0.20755 0.02525 0.55837 -0.51249 -0.15277 87 4ZZ 0.10683 -0.02875 -0.18833 0.33793 0.10848 88 4XY 0.03119 0.03441 -0.37729 -0.07704 -0.41389 89 4XZ -0.21190 0.04062 -0.15096 -0.31751 -0.08888 90 4YZ 0.13265 0.02235 -0.25416 -0.02168 -0.33401 91 7 H 1S -0.17249 -0.00007 0.03246 0.27454 0.05898 92 2S -0.12077 -0.03860 -0.17906 -0.47038 0.46880 93 8 H 1S 0.17251 -0.00006 -0.03248 -0.27456 -0.05898 94 2S 0.12076 -0.03861 0.17906 0.47045 -0.46885 95 9 H 1S -0.08882 0.00520 0.16913 0.02455 0.11632 96 2S 0.26216 0.03029 0.06944 0.71417 -0.18927 97 10 H 1S 0.08883 0.00526 -0.16914 -0.02456 -0.11632 98 2S -0.26217 0.03027 -0.06940 -0.71415 0.18925 99 11 O 1S 0.00147 0.00044 -0.00432 -0.01343 0.00854 100 2S 0.11854 -0.03130 0.24832 0.47166 -0.36364 101 2PX -0.01145 0.00524 0.00232 -0.02929 -0.07335 102 2PY -0.02876 0.01585 -0.04247 -0.09051 0.01488 103 2PZ -0.00604 -0.00856 0.00031 -0.02260 -0.04333 104 3S -0.39074 0.04185 -0.53018 -1.36800 1.12682 105 3PX -0.04217 -0.01599 -0.00019 0.23204 0.49635 106 3PY 0.11154 -0.03152 0.16811 0.38991 -0.43068 107 3PZ 0.14427 0.05207 -0.06769 0.08243 0.36574 108 4XX 0.05025 0.00521 -0.00651 0.02815 -0.10737 109 4YY -0.11328 -0.00656 -0.08298 -0.22722 0.32707 110 4ZZ 0.07498 -0.00285 0.04443 0.05055 -0.05429 111 4XY 0.20444 0.02114 -0.09645 -0.15967 -0.14702 112 4XZ -0.01473 0.00198 -0.01784 0.05338 -0.02030 113 4YZ -0.21210 -0.05428 0.09347 0.02150 -0.17006 114 12 O 1S -0.00146 0.00044 0.00432 0.01343 -0.00853 115 2S -0.11855 -0.03123 -0.24826 -0.47160 0.36359 116 2PX 0.01144 0.00524 -0.00233 0.02928 0.07336 117 2PY -0.02880 -0.01584 -0.04245 -0.09049 0.01487 118 2PZ 0.00603 -0.00855 -0.00031 0.02260 0.04332 119 3S 0.39046 0.04173 0.53000 1.36787 -1.12665 120 3PX 0.04232 -0.01599 0.00022 -0.23198 -0.49643 121 3PY 0.11148 0.03148 0.16805 0.38989 -0.43060 122 3PZ -0.14425 0.05203 0.06771 -0.08242 -0.36571 123 4XX -0.05024 0.00520 0.00651 -0.02819 0.10735 124 4YY 0.11336 -0.00658 0.08300 0.22725 -0.32705 125 4ZZ -0.07501 -0.00284 -0.04443 -0.05055 0.05431 126 4XY 0.20453 -0.02108 -0.09645 -0.15964 -0.14705 127 4XZ 0.01469 0.00198 0.01784 -0.05338 0.02029 128 4YZ -0.21212 0.05423 0.09350 0.02154 -0.17005 129 13 C 1S -0.00005 0.03236 0.00000 0.00000 0.00000 130 2S -0.00012 -0.09927 -0.00007 -0.00003 0.00007 131 2PX -0.00002 0.02393 0.00001 0.00000 0.00000 132 2PY 0.33622 0.00004 0.16586 0.01471 -0.07777 133 2PZ -0.00010 0.12051 0.00002 0.00001 -0.00002 134 3S 0.00073 -0.44632 0.00004 -0.00004 -0.00003 135 3PX 0.00002 0.09206 0.00003 0.00005 -0.00004 136 3PY 0.91916 0.00012 0.37695 0.00635 -0.15390 137 3PZ -0.00029 0.00664 -0.00004 0.00002 0.00002 138 4XX -0.00017 0.43666 0.00007 0.00001 -0.00001 139 4YY -0.00003 -0.63265 -0.00012 0.00000 0.00001 140 4ZZ 0.00018 0.25616 0.00007 0.00000 -0.00002 141 4XY -0.28426 -0.00009 -0.03332 0.04174 0.00402 142 4XZ 0.00021 0.24595 0.00006 0.00000 0.00000 143 4YZ -0.64175 -0.00009 -0.17987 0.05780 -0.05734 144 14 H 1S -0.00006 -0.26774 -0.00006 -0.00001 0.00001 145 2S 0.00007 0.08858 0.00002 -0.00003 0.00001 146 15 H 1S 0.00001 0.00816 0.00000 0.00000 0.00001 147 2S 0.00000 0.07803 0.00002 0.00001 -0.00001 148 16 C 1S 0.07854 0.01438 0.04713 0.01077 -0.04268 149 2S 0.32578 -0.00954 0.50505 0.22178 -0.36074 150 2PX 0.11715 0.10090 0.07077 -0.04985 -0.01171 151 2PY 0.09626 -0.01314 -0.02166 -0.06304 0.06916 152 2PZ -0.00955 0.10225 0.00980 -0.01009 -0.07501 153 3S -2.78623 -0.42020 -2.34102 -0.41750 1.98713 154 3PX 0.38313 0.37754 0.23132 -0.08666 -0.24457 155 3PY 1.49197 0.02376 1.09565 0.41696 -1.13804 156 3PZ 0.16684 0.33608 0.42941 0.17040 -0.42957 157 4XX 0.19234 -0.01162 -0.02044 -0.05485 0.10066 158 4YY -0.23591 -0.32556 -0.08421 0.01785 -0.03145 159 4ZZ 0.01694 0.35502 0.00724 0.01042 -0.06072 160 4XY 0.00231 -0.43343 0.00928 0.07473 -0.01191 161 4XZ -0.33494 0.05496 -0.11779 0.09368 -0.01433 162 4YZ 0.20601 -0.38692 0.02330 -0.04629 0.07279 163 17 H 1S 0.06538 0.31041 0.02836 -0.03061 0.03786 164 2S -0.45061 -0.17157 -0.26420 -0.16745 0.28037 165 18 C 1S -0.02261 -0.02355 -0.03192 0.00645 0.02230 166 2S -0.27912 0.02052 -0.20424 0.06527 0.23091 167 2PX 0.06960 0.04416 0.04610 -0.00490 -0.03003 168 2PY 0.14599 -0.06389 -0.04479 -0.03583 0.02080 169 2PZ 0.05354 0.06309 0.02897 -0.00713 -0.02053 170 3S 2.36516 0.65656 2.46591 0.08366 -2.34176 171 3PX 1.09021 0.25625 0.94996 0.01487 -0.89055 172 3PY -0.42007 0.18692 -0.63265 -0.04321 0.71948 173 3PZ 0.83014 0.19411 0.61781 0.00328 -0.59633 174 4XX 0.26829 0.12270 0.04953 -0.05286 -0.02642 175 4YY -0.29398 -0.22232 0.06920 0.05601 -0.05148 176 4ZZ 0.01548 0.11156 -0.09902 -0.00283 0.01223 177 4XY 0.12918 -0.13531 0.05077 0.00411 0.01007 178 4XZ 0.23924 0.33665 0.10194 -0.07617 -0.07712 179 4YZ -0.02086 -0.06512 0.01378 -0.01952 -0.00964 180 19 H 1S -0.00308 -0.19316 0.00458 0.02285 -0.00087 181 2S 0.27093 0.09510 0.24757 -0.00191 -0.28276 182 20 C 1S -0.07860 0.01435 -0.04712 -0.01078 0.04268 183 2S -0.32591 -0.00961 -0.50508 -0.22184 0.36080 184 2PX -0.11765 0.10086 -0.07078 0.04984 0.01174 185 2PY 0.09629 0.01316 -0.02166 -0.06306 0.06918 186 2PZ 0.00911 0.10224 -0.00979 0.01009 0.07501 187 3S 2.78849 -0.41960 2.34105 0.41773 -1.98732 188 3PX -0.38462 0.37747 -0.23123 0.08664 0.24456 189 3PY 1.49267 -0.02351 1.09576 0.41712 -1.13827 190 3PZ -0.16826 0.33606 -0.42946 -0.17047 0.42971 191 4XX -0.19161 -0.01160 0.02050 0.05487 -0.10069 192 4YY 0.23502 -0.32554 0.08402 -0.01786 0.03150 193 4ZZ -0.01665 0.35499 -0.00707 -0.01042 0.06067 194 4XY 0.00167 0.43336 0.00941 0.07471 -0.01190 195 4XZ 0.33593 0.05512 0.11788 -0.09366 0.01432 196 4YZ 0.20540 0.38701 0.02340 -0.04628 0.07277 197 21 H 1S -0.06513 0.31035 -0.02820 0.03062 -0.03792 198 2S 0.45080 -0.17147 0.26418 0.16750 -0.28045 199 22 C 1S 0.02271 -0.02356 0.03192 -0.00644 -0.02230 200 2S 0.27908 0.02053 0.20428 -0.06525 -0.23096 201 2PX -0.07021 0.04414 -0.04613 0.00488 0.03005 202 2PY 0.14629 0.06397 -0.04474 -0.03583 0.02078 203 2PZ -0.05398 0.06306 -0.02898 0.00712 0.02055 204 3S -2.36805 0.65646 -2.46596 -0.08384 2.34199 205 3PX -1.09160 0.25607 -0.95008 -0.01496 0.89076 206 3PY -0.41966 -0.18680 -0.63266 -0.04320 0.71947 207 3PZ -0.83110 0.19393 -0.61778 -0.00332 0.59634 208 4XX -0.26877 0.12265 -0.04952 0.05285 0.02645 209 4YY 0.29428 -0.22217 -0.06927 -0.05601 0.05148 210 4ZZ -0.01543 0.11150 0.09908 0.00283 -0.01224 211 4XY 0.12970 0.13541 0.05084 0.00411 0.01007 212 4XZ -0.24016 0.33658 -0.10188 0.07614 0.07714 213 4YZ -0.02053 0.06510 0.01384 -0.01953 -0.00966 214 23 H 1S 0.00315 -0.19319 -0.00465 -0.02283 0.00087 215 2S -0.27125 0.09508 -0.24758 0.00189 0.28280 196 197 198 199 200 V V V V V Eigenvalues -- 2.92098 2.95088 2.96445 2.97527 3.02389 1 1 C 1S -0.00339 -0.01327 -0.00921 -0.00486 -0.05002 2 2S -0.14748 0.05527 -0.34970 -0.76267 0.49325 3 2PX 0.04454 0.00424 -0.12098 -0.03664 0.04914 4 2PY 0.06213 -0.07693 0.39913 0.78616 -0.72868 5 2PZ 0.02150 0.00352 -0.02071 0.08822 -0.08260 6 3S 0.05455 0.87930 -0.57599 -1.29945 4.91121 7 3PX 0.17002 -0.08056 0.11253 -0.09048 -0.74319 8 3PY -0.22663 0.38674 0.43773 0.75369 1.04014 9 3PZ 0.17849 -0.01895 0.08565 0.01593 -0.25241 10 4XX 0.02355 -0.03126 0.19898 0.22018 -0.19140 11 4YY -0.00170 0.06241 -0.30992 -0.52253 0.54885 12 4ZZ 0.01849 -0.05862 0.07115 0.31359 -0.39249 13 4XY 0.05397 0.01435 -0.59990 0.39047 -0.15604 14 4XZ 0.01150 0.04146 -0.00686 -0.03618 0.21677 15 4YZ 0.00989 0.03464 -0.46765 0.16706 0.07178 16 2 C 1S -0.01731 0.01019 0.01643 -0.01465 0.07943 17 2S -0.16968 0.16849 -0.16345 0.23712 0.58329 18 2PX -0.01271 -0.00056 -0.12288 0.05533 -0.04679 19 2PY 0.02212 -0.00502 -0.00486 0.00147 -0.03356 20 2PZ -0.01690 0.00725 -0.08546 0.05341 0.02843 21 3S 1.11179 -0.88430 0.05102 -0.06356 -4.65627 22 3PX 0.26458 -0.25128 -0.09360 0.10249 -1.66808 23 3PY 0.50313 -0.07785 0.01168 -0.13871 -0.89486 24 3PZ 0.36594 -0.29800 -0.06520 -0.01349 -1.52886 25 4XX -0.01170 -0.04836 -0.14252 0.07216 -0.05099 26 4YY 0.07450 0.00536 0.14381 -0.15230 -0.19571 27 4ZZ -0.02585 -0.00232 -0.00379 -0.01378 0.18706 28 4XY -0.04947 0.00840 0.10841 -0.08393 0.10068 29 4XZ -0.00241 -0.01269 -0.16632 0.13732 -0.23769 30 4YZ -0.00310 0.00408 0.08551 -0.04943 0.05195 31 3 C 1S 0.01731 -0.01019 0.01642 -0.01465 -0.07943 32 2S 0.16967 -0.16848 -0.16347 0.23712 -0.58322 33 2PX 0.01271 0.00056 -0.12287 0.05533 0.04677 34 2PY 0.02211 -0.00503 0.00487 -0.00147 -0.03355 35 2PZ 0.01689 -0.00724 -0.08546 0.05341 -0.02842 36 3S -1.11176 0.88438 0.05122 -0.06361 4.65607 37 3PX -0.26455 0.25128 -0.09356 0.10253 1.66802 38 3PY 0.50320 -0.07781 -0.01174 0.13881 -0.89514 39 3PZ -0.36594 0.29799 -0.06516 -0.01352 1.52884 40 4XX 0.01170 0.04836 -0.14253 0.07216 0.05098 41 4YY -0.07449 -0.00537 0.14384 -0.15231 0.19569 42 4ZZ 0.02584 0.00232 -0.00382 -0.01378 -0.18705 43 4XY -0.04949 0.00840 -0.10838 0.08393 0.10071 44 4XZ 0.00240 0.01269 -0.16632 0.13734 0.23770 45 4YZ -0.00309 0.00408 -0.08551 0.04943 0.05193 46 4 C 1S 0.00339 0.01327 -0.00921 -0.00486 0.05002 47 2S 0.14747 -0.05533 -0.34973 -0.76271 -0.49317 48 2PX -0.04453 -0.00426 -0.12104 -0.03671 -0.04920 49 2PY 0.06215 -0.07698 -0.39916 -0.78619 -0.72860 50 2PZ -0.02151 -0.00352 -0.02072 0.08823 0.08261 51 3S -0.05448 -0.87940 -0.57632 -1.29955 -4.91106 52 3PX -0.17000 0.08062 0.11246 -0.09050 0.74310 53 3PY -0.22667 0.38669 -0.43768 -0.75378 1.04031 54 3PZ -0.17847 0.01900 0.08562 0.01598 0.25238 55 4XX -0.02355 0.03129 0.19908 0.22013 0.19137 56 4YY 0.00171 -0.06244 -0.31003 -0.52250 -0.54878 57 4ZZ -0.01849 0.05863 0.07117 0.31360 0.39246 58 4XY 0.05397 0.01434 0.59985 -0.39055 -0.15613 59 4XZ -0.01149 -0.04146 -0.00685 -0.03620 -0.21676 60 4YZ 0.00989 0.03465 0.46768 -0.16705 0.07178 61 5 C 1S -0.00609 -0.01093 -0.00847 0.00555 -0.04850 62 2S -0.06079 -0.09064 0.16179 -0.03766 -0.31908 63 2PX 0.00569 -0.00221 -0.11398 0.05892 0.00561 64 2PY 0.00154 0.00807 -0.02147 -0.00744 -0.01887 65 2PZ -0.00062 -0.00508 -0.08080 0.04457 -0.01560 66 3S 0.09291 0.85335 -0.05840 0.08473 3.44004 67 3PX -0.16874 -0.35041 -0.03387 0.04598 -1.32994 68 3PY 0.21150 -0.31757 0.15721 0.10767 -1.38895 69 3PZ -0.08382 -0.25624 -0.02456 0.02493 -0.89276 70 4XX 0.02443 0.01507 0.17257 -0.03622 0.00501 71 4YY -0.00459 0.00734 -0.18496 0.02445 0.10961 72 4ZZ -0.01065 -0.00878 0.07161 -0.00767 -0.09931 73 4XY -0.02848 -0.02062 -0.11463 0.04216 -0.01569 74 4XZ 0.04263 0.05500 0.18265 -0.05973 0.16231 75 4YZ -0.03228 -0.01064 -0.07495 0.03366 0.01753 76 6 C 1S 0.00609 0.01093 -0.00846 0.00555 0.04850 77 2S 0.06080 0.09064 0.16180 -0.03767 0.31905 78 2PX -0.00569 0.00221 -0.11397 0.05892 -0.00561 79 2PY 0.00155 0.00807 0.02147 0.00744 -0.01888 80 2PZ 0.00062 0.00508 -0.08079 0.04457 0.01560 81 3S -0.09296 -0.85338 -0.05873 0.08483 -3.43991 82 3PX 0.16878 0.35040 -0.03376 0.04595 1.32983 83 3PY 0.21149 -0.31760 -0.15727 -0.10765 -1.38908 84 3PZ 0.08384 0.25622 -0.02446 0.02491 0.89262 85 4XX -0.02443 -0.01507 0.17261 -0.03623 -0.00503 86 4YY 0.00460 -0.00735 -0.18500 0.02448 -0.10959 87 4ZZ 0.01065 0.00878 0.07163 -0.00767 0.09932 88 4XY -0.02848 -0.02062 0.11456 -0.04215 -0.01569 89 4XZ -0.04264 -0.05499 0.18263 -0.05974 -0.16231 90 4YZ -0.03228 -0.01064 0.07492 -0.03364 0.01753 91 7 H 1S 0.03807 -0.00729 -0.01428 0.00005 -0.03275 92 2S 0.14212 -0.01595 -0.04998 0.05388 -0.45112 93 8 H 1S -0.03807 0.00728 -0.01428 0.00005 0.03276 94 2S -0.14214 0.01593 -0.04998 0.05386 0.45118 95 9 H 1S -0.00534 0.01437 -0.02178 -0.01829 0.03091 96 2S 0.00950 0.12825 0.04405 -0.03413 0.50482 97 10 H 1S 0.00534 -0.01437 -0.02179 -0.01829 -0.03091 98 2S -0.00950 -0.12824 0.04402 -0.03412 -0.50481 99 11 O 1S 0.00268 -0.00542 -0.00322 -0.00869 -0.01460 100 2S 0.00317 -0.02050 -0.27731 -0.53217 -0.52757 101 2PX -0.00806 -0.00155 -0.02240 -0.00777 0.00404 102 2PY 0.00289 -0.02403 -0.09269 -0.19834 -0.18525 103 2PZ -0.00701 -0.00171 -0.00453 0.02390 0.01509 104 3S 0.06431 0.10059 1.00780 1.98521 1.83151 105 3PX 0.03077 -0.02261 -0.29555 -0.00936 -0.24488 106 3PY 0.04081 -0.11962 -0.57842 -1.17726 -1.29037 107 3PZ 0.04748 0.00393 -0.11073 0.15660 0.04683 108 4XX 0.04286 -0.05675 -0.09421 -0.35899 -0.34948 109 4YY -0.07755 0.10495 0.45437 0.98399 0.97749 110 4ZZ 0.04689 -0.05913 -0.19497 -0.30748 -0.35906 111 4XY -0.00276 0.03005 0.49955 -0.05815 0.17032 112 4XZ -0.01308 -0.00322 -0.01662 -0.01492 0.00662 113 4YZ -0.01218 -0.00134 0.23821 -0.25823 -0.10034 114 12 O 1S -0.00267 0.00542 -0.00322 -0.00869 0.01459 115 2S -0.00316 0.02047 -0.27726 -0.53213 0.52765 116 2PX 0.00806 0.00154 -0.02239 -0.00775 -0.00406 117 2PY 0.00289 -0.02402 0.09269 0.19833 -0.18527 118 2PZ 0.00701 0.00172 -0.00453 0.02390 -0.01509 119 3S -0.06433 -0.10045 1.00766 1.98506 -1.83180 120 3PX -0.03077 0.02258 -0.29550 -0.00923 0.24482 121 3PY 0.04079 -0.11955 0.57836 1.17718 -1.29053 122 3PZ -0.04748 -0.00393 -0.11074 0.15659 -0.04683 123 4XX -0.04285 0.05674 -0.09427 -0.35897 0.34952 124 4YY 0.07753 -0.10489 0.45439 0.98393 -0.97762 125 4ZZ -0.04688 0.05910 -0.19494 -0.30747 0.35908 126 4XY -0.00275 0.03003 -0.49948 0.05832 0.17021 127 4XZ 0.01308 0.00322 -0.01664 -0.01490 -0.00663 128 4YZ -0.01219 -0.00133 -0.23822 0.25821 -0.10033 129 13 C 1S 0.00000 0.00000 -0.00015 0.00804 0.00000 130 2S 0.00001 -0.00002 0.05708 0.05518 -0.00003 131 2PX -0.00001 0.00000 0.00897 0.00610 0.00001 132 2PY -0.28536 -0.09018 0.00000 -0.00001 0.04114 133 2PZ 0.00000 0.00001 0.00048 0.02631 0.00001 134 3S -0.00001 0.00002 -0.08993 -0.44311 -0.00003 135 3PX -0.00004 0.00001 -0.08803 0.00005 0.00002 136 3PY -1.00886 -0.08463 0.00000 -0.00003 -0.00553 137 3PZ 0.00002 -0.00002 -0.00663 0.09157 0.00003 138 4XX 0.00001 0.00001 -0.00042 0.01119 0.00001 139 4YY 0.00000 -0.00001 -0.03009 0.01065 0.00001 140 4ZZ -0.00002 0.00000 -0.00790 -0.02206 0.00000 141 4XY 0.23676 -0.06531 0.00000 0.00001 -0.01937 142 4XZ 0.00002 0.00002 0.00358 0.00381 -0.00001 143 4YZ 0.56264 0.17575 0.00000 0.00001 0.03851 144 14 H 1S 0.00000 -0.00002 -0.00408 0.00041 0.00000 145 2S 0.00000 0.00000 0.08140 0.06494 -0.00003 146 15 H 1S 0.00000 0.00001 0.00181 0.02607 -0.00001 147 2S -0.00001 0.00000 -0.01431 0.01947 0.00000 148 16 C 1S -0.00619 0.00083 -0.00196 -0.00149 0.02405 149 2S -0.25594 0.25127 0.01422 -0.12703 0.04528 150 2PX 0.24761 -0.05309 -0.00562 -0.01206 0.00702 151 2PY 0.01969 -0.02912 -0.01389 0.01339 -0.02461 152 2PZ 0.24780 -0.05055 -0.00118 0.01615 0.07080 153 3S 0.11908 -0.53919 -0.01309 0.22797 -1.03661 154 3PX 0.75748 0.11523 0.09644 0.12086 0.33014 155 3PY -0.58535 0.28895 0.07606 -0.13794 0.66208 156 3PZ 0.79543 0.22041 0.05183 0.01223 0.27500 157 4XX -0.32463 0.18175 -0.00259 0.02235 -0.07082 158 4YY 0.33290 -0.35659 0.00948 0.02875 0.10431 159 4ZZ -0.01813 0.10773 -0.02467 0.00606 0.02447 160 4XY -0.33374 -0.28853 -0.00278 -0.01281 0.03561 161 4XZ -0.25646 0.19510 -0.00320 -0.02008 -0.03767 162 4YZ -0.43956 -0.26613 -0.01413 -0.00773 -0.02523 163 17 H 1S -0.00216 0.23253 -0.01786 -0.02454 -0.09870 164 2S 0.08654 -0.19742 -0.03593 0.06583 -0.13711 165 18 C 1S 0.00097 -0.00147 -0.00228 0.00120 -0.01317 166 2S 0.02283 -0.16261 0.04260 -0.04504 -0.19249 167 2PX 0.20145 0.02359 0.01375 -0.00241 0.01390 168 2PY 0.39181 0.09153 -0.00166 0.00766 -0.00937 169 2PZ 0.14941 0.01581 0.00200 0.00203 0.01280 170 3S -0.42286 0.60154 0.06041 0.02984 1.55221 171 3PX 0.52983 0.31196 0.01309 -0.00174 0.62252 172 3PY 1.22619 -0.10662 0.01157 0.02087 -0.42956 173 3PZ 0.32398 0.16976 0.03105 0.00455 0.43933 174 4XX 0.43152 0.16335 -0.00725 0.01155 0.03704 175 4YY -0.68323 -0.28335 -0.01384 0.01235 0.05184 176 4ZZ 0.22019 0.11787 -0.00732 0.01193 -0.00200 177 4XY 0.26943 -0.63423 -0.00094 0.01215 0.08502 178 4XZ 0.35855 0.16559 0.01122 0.00423 0.05028 179 4YZ 0.24776 -0.51324 -0.00228 0.01268 0.08082 180 19 H 1S 0.04332 -0.37830 -0.00428 0.00302 0.05062 181 2S -0.06827 0.24519 0.00917 -0.00886 0.17269 182 20 C 1S 0.00619 -0.00083 -0.00196 -0.00149 -0.02405 183 2S 0.25597 -0.25129 0.01422 -0.12698 -0.04534 184 2PX -0.24763 0.05310 -0.00562 -0.01207 -0.00704 185 2PY 0.01972 -0.02912 0.01388 -0.01338 -0.02463 186 2PZ -0.24781 0.05056 -0.00119 0.01614 -0.07079 187 3S -0.11904 0.53915 -0.01301 0.22786 1.03684 188 3PX -0.75757 -0.11522 0.09640 0.12085 -0.33013 189 3PY -0.58530 0.28899 -0.07601 0.13784 0.66227 190 3PZ -0.79541 -0.22040 0.05182 0.01221 -0.27510 191 4XX 0.32461 -0.18181 -0.00258 0.02237 0.07084 192 4YY -0.33286 0.35661 0.00946 0.02870 -0.10431 193 4ZZ 0.01812 -0.10768 -0.02467 0.00607 -0.02445 194 4XY -0.33382 -0.28844 0.00279 0.01282 0.03558 195 4XZ 0.25644 -0.19511 -0.00319 -0.02007 0.03768 196 4YZ -0.43958 -0.26613 0.01413 0.00774 -0.02522 197 21 H 1S 0.00214 -0.23249 -0.01785 -0.02452 0.09872 198 2S -0.08653 0.19742 -0.03592 0.06578 0.13717 199 22 C 1S -0.00097 0.00147 -0.00228 0.00120 0.01317 200 2S -0.02285 0.16262 0.04261 -0.04504 0.19252 201 2PX -0.20144 -0.02358 0.01374 -0.00241 -0.01391 202 2PY 0.39183 0.09153 0.00166 -0.00766 -0.00936 203 2PZ -0.14943 -0.01581 0.00200 0.00203 -0.01281 204 3S 0.42282 -0.60152 0.06030 0.02988 -1.55240 205 3PX -0.52974 -0.31197 0.01305 -0.00173 -0.62267 206 3PY 1.22623 -0.10662 -0.01160 -0.02083 -0.42955 207 3PZ -0.32405 -0.16975 0.03101 0.00457 -0.43934 208 4XX -0.43150 -0.16347 -0.00725 0.01155 -0.03705 209 4YY 0.68321 0.28340 -0.01385 0.01234 -0.05185 210 4ZZ -0.22020 -0.11782 -0.00732 0.01193 0.00200 211 4XY 0.26953 -0.63420 0.00097 -0.01211 0.08502 212 4XZ -0.35856 -0.16559 0.01122 0.00423 -0.05029 213 4YZ 0.24775 -0.51324 0.00230 -0.01264 0.08082 214 23 H 1S -0.04332 0.37829 -0.00429 0.00300 -0.05061 215 2S 0.06826 -0.24520 0.00915 -0.00883 -0.17272 201 202 203 204 205 V V V V V Eigenvalues -- 3.18323 3.25171 4.03095 4.03775 4.10317 1 1 C 1S -0.00106 0.05535 0.18123 0.09378 -0.17919 2 2S 0.04598 0.18787 -1.50170 -0.93455 1.01636 3 2PX -0.10519 0.01078 -0.05581 -0.04119 0.03297 4 2PY 0.00163 -0.25207 -0.06937 -0.00230 0.12386 5 2PZ -0.06724 -0.02446 -0.01956 0.00249 0.01306 6 3S -0.17837 -2.13345 -0.41509 -1.75751 -0.11629 7 3PX -0.13496 0.14468 -0.10416 -0.11328 -0.10374 8 3PY -0.09230 -1.18030 1.97606 2.13172 0.54571 9 3PZ -0.15270 -0.10970 0.13932 0.10076 0.07430 10 4XX 0.04679 -0.36691 0.83226 0.50467 -0.57090 11 4YY -0.02625 0.53511 0.94307 0.54629 -0.78500 12 4ZZ -0.06272 -0.06220 0.78167 0.49267 -0.59552 13 4XY -0.62505 -0.00711 -0.07694 -0.04699 0.05353 14 4XZ -0.02212 -0.42918 -0.00009 0.00041 0.05677 15 4YZ -0.44289 0.02429 -0.01006 -0.00899 0.00519 16 2 C 1S -0.01550 -0.06417 0.04037 -0.05265 -0.11751 17 2S -0.17389 -0.14207 0.14955 0.55444 0.77809 18 2PX -0.10053 0.06788 -0.07653 -0.04574 0.04152 19 2PY 0.28368 0.09135 0.01274 0.06176 0.03281 20 2PZ -0.08390 0.00577 0.01264 0.00642 0.01237 21 3S 1.45815 2.77282 -1.73431 -0.03251 0.21077 22 3PX -0.21257 0.64887 -0.48560 -0.27121 -0.10700 23 3PY 1.13059 0.78721 -0.70620 -0.36557 -0.14521 24 3PZ -0.00056 0.73645 -0.71408 -0.31819 -0.07518 25 4XX -0.33170 -0.13655 -0.04012 -0.32829 -0.43500 26 4YY 0.57068 0.37289 0.05040 -0.23025 -0.43062 27 4ZZ -0.16090 -0.29490 0.07010 -0.23813 -0.42818 28 4XY 0.13518 -0.40285 0.07067 0.00010 -0.05224 29 4XZ -0.19850 0.02456 -0.12289 -0.09924 0.00064 30 4YZ 0.13081 -0.26351 0.02911 0.02429 -0.03325 31 3 C 1S 0.01550 0.06417 -0.04052 -0.05255 -0.11751 32 2S 0.17388 0.14203 -0.14810 0.55495 0.77813 33 2PX 0.10056 -0.06786 0.07642 -0.04592 0.04152 34 2PY 0.28367 0.09134 0.01258 -0.06178 -0.03282 35 2PZ 0.08390 -0.00578 -0.01261 0.00646 0.01237 36 3S -1.45811 -2.77268 1.73421 -0.03747 0.21036 37 3PX 0.21269 -0.64881 0.48488 -0.27269 -0.10718 38 3PY 1.13061 0.78737 -0.70538 0.36763 0.14538 39 3PZ 0.00055 -0.73645 0.71331 -0.32025 -0.07537 40 4XX 0.33171 0.13650 0.03927 -0.32841 -0.43501 41 4YY -0.57070 -0.37281 -0.05103 -0.23020 -0.43063 42 4ZZ 0.16091 0.29489 -0.07071 -0.23797 -0.42815 43 4XY 0.13506 -0.40294 0.07067 -0.00027 0.05224 44 4XZ 0.19852 -0.02458 0.12265 -0.09956 0.00063 45 4YZ 0.13079 -0.26352 0.02905 -0.02435 0.03325 46 4 C 1S 0.00106 -0.05535 -0.18103 0.09422 -0.17916 47 2S -0.04599 -0.18787 1.49959 -0.93824 1.01618 48 2PX 0.10518 -0.01082 0.05570 -0.04133 0.03294 49 2PY 0.00161 -0.25207 -0.06938 0.00248 -0.12385 50 2PZ 0.06724 0.02446 0.01957 0.00243 0.01305 51 3S 0.17835 2.13343 0.41089 -1.75788 -0.11612 52 3PX 0.13497 -0.14466 0.10402 -0.11380 -0.10384 53 3PY -0.09236 -1.18040 1.97093 -2.13677 -0.54590 54 3PZ 0.15275 0.10975 -0.13910 0.10112 0.07429 55 4XX -0.04687 0.36689 -0.83114 0.50672 -0.57081 56 4YY 0.02632 -0.53512 -0.94185 0.54860 -0.78486 57 4ZZ 0.06273 0.06223 -0.78056 0.49456 -0.59542 58 4XY -0.62502 -0.00717 -0.07684 0.04719 -0.05354 59 4XZ 0.02209 0.42920 0.00009 0.00043 0.05677 60 4YZ -0.44290 0.02427 -0.01004 0.00901 -0.00519 61 5 C 1S 0.00423 0.06234 -0.16555 0.05076 -0.24530 62 2S -0.02551 -0.06267 0.78643 -0.08393 1.65395 63 2PX 0.10229 0.00890 -0.02278 -0.01135 -0.00620 64 2PY -0.33757 0.17186 0.13948 -0.05714 -0.07748 65 2PZ 0.07742 0.02043 -0.01151 0.00642 -0.02836 66 3S 0.85498 -2.68373 2.23055 -0.21102 0.55936 67 3PX 0.22359 0.85832 -0.66268 0.40494 0.10970 68 3PY -0.90236 0.89078 -0.85272 0.45050 0.17036 69 3PZ 0.17369 0.58433 -0.48261 0.25818 0.09892 70 4XX -0.26905 0.29454 -0.51954 0.10593 -0.94884 71 4YY 0.54263 -0.41446 -0.68738 0.10869 -0.92283 72 4ZZ -0.15618 0.26530 -0.56467 0.16327 -0.94117 73 4XY 0.19915 0.45343 -0.03735 0.00853 -0.03381 74 4XZ -0.22526 -0.00749 0.09948 -0.09201 -0.00519 75 4YZ 0.13066 0.36203 -0.03805 0.01100 -0.03227 76 6 C 1S -0.00423 -0.06234 0.16565 0.05035 -0.24533 77 2S 0.02551 0.06270 -0.78652 -0.08208 1.65409 78 2PX -0.10230 -0.00890 0.02276 -0.01141 -0.00619 79 2PY -0.33755 0.17186 0.13961 0.05680 0.07745 80 2PZ -0.07743 -0.02041 0.01153 0.00639 -0.02836 81 3S -0.85502 2.68364 -2.23099 -0.20508 0.55965 82 3PX -0.22364 -0.85825 0.66360 0.40310 0.10962 83 3PY -0.90234 0.89088 -0.85388 -0.44827 -0.17027 84 3PZ -0.17373 -0.58424 0.48318 0.25688 0.09887 85 4XX 0.26909 -0.29449 0.51973 0.10468 -0.94892 86 4YY -0.54267 0.41436 0.68759 0.10705 -0.92296 87 4ZZ 0.15619 -0.26529 0.56501 0.16190 -0.94126 88 4XY 0.19908 0.45348 -0.03735 -0.00843 0.03382 89 4XZ 0.22528 0.00754 -0.09971 -0.09176 -0.00518 90 4YZ 0.13060 0.36207 -0.03806 -0.01089 0.03228 91 7 H 1S -0.02745 0.17644 -0.04236 -0.00214 0.04719 92 2S 0.05899 0.08392 -0.21062 -0.24147 -0.16522 93 8 H 1S 0.02744 -0.17648 0.04236 -0.00226 0.04718 94 2S -0.05900 -0.08395 0.21005 -0.24216 -0.16532 95 9 H 1S -0.01271 -0.25452 0.09240 -0.04841 0.10407 96 2S 0.02708 -0.13758 0.15118 -0.24690 -0.30692 97 10 H 1S 0.01271 0.25452 -0.09251 -0.04817 0.10409 98 2S -0.02707 0.13757 -0.15179 -0.24647 -0.30692 99 11 O 1S -0.00282 0.01658 0.25077 -0.36120 -0.07417 100 2S 0.02250 0.11577 0.34455 -0.45223 -0.03435 101 2PX 0.00048 -0.02438 -0.01818 0.02087 -0.01089 102 2PY -0.01200 -0.21746 -0.21999 0.22019 -0.07787 103 2PZ 0.00479 0.01948 0.01228 -0.01622 0.01298 104 3S 0.00216 0.06868 -3.56548 5.07782 1.10713 105 3PX 0.25795 -0.00813 0.08662 -0.13068 -0.01167 106 3PY 0.00910 -0.01780 0.68376 -1.13599 -0.35517 107 3PZ 0.16526 -0.02326 -0.03924 0.08948 -0.00209 108 4XX -0.07238 0.01281 0.84131 -1.24081 -0.27381 109 4YY 0.01701 0.26989 0.83029 -1.05334 -0.07201 110 4ZZ 0.03265 0.04251 0.83858 -1.22283 -0.26172 111 4XY -0.39547 0.05202 -0.02276 0.03821 0.01146 112 4XZ 0.00126 -0.07788 0.01403 -0.02561 -0.01948 113 4YZ -0.27665 0.00726 -0.00344 -0.01500 -0.00409 114 12 O 1S 0.00283 -0.01657 -0.25165 -0.36061 -0.07417 115 2S -0.02251 -0.11579 -0.34562 -0.45141 -0.03433 116 2PX -0.00048 0.02435 0.01821 0.02081 -0.01088 117 2PY -0.01199 -0.21746 -0.22051 -0.21966 0.07789 118 2PZ -0.00479 -0.01948 -0.01232 -0.01619 0.01298 119 3S -0.00213 -0.06862 3.57770 5.06931 1.10699 120 3PX -0.25797 0.00810 -0.08685 -0.13038 -0.01165 121 3PY 0.00914 -0.01779 0.68651 1.13442 0.35517 122 3PZ -0.16526 0.02326 0.03945 0.08938 -0.00209 123 4XX 0.07232 -0.01278 -0.84432 -1.23883 -0.27379 124 4YY -0.01693 -0.26989 -0.83282 -1.05133 -0.07196 125 4ZZ -0.03264 -0.04250 -0.84154 -1.22086 -0.26170 126 4XY -0.39549 0.05197 -0.02285 -0.03815 -0.01145 127 4XZ -0.00129 0.07787 -0.01409 -0.02557 -0.01948 128 4YZ -0.27664 0.00726 -0.00341 0.01501 0.00409 129 13 C 1S 0.00000 0.00000 0.00006 0.04834 0.01794 130 2S 0.00001 0.00000 -0.00022 -0.15098 0.00916 131 2PX 0.00000 0.00000 0.00001 0.00591 0.01910 132 2PY -0.01448 -0.01027 0.04841 -0.00006 -0.00001 133 2PZ 0.00000 0.00000 0.00007 0.05944 -0.03342 134 3S -0.00001 0.00002 -0.00071 -0.53041 -0.33159 135 3PX 0.00000 -0.00001 -0.00008 -0.11303 0.10899 136 3PY -0.03661 -0.03980 0.07642 -0.00010 -0.00002 137 3PZ 0.00000 -0.00002 -0.00018 -0.17085 0.40783 138 4XX 0.00000 0.00000 0.00022 0.15897 0.05135 139 4YY 0.00000 0.00000 0.00014 0.10114 0.03519 140 4ZZ 0.00000 0.00000 0.00019 0.14501 0.01647 141 4XY 0.00738 0.00715 0.00999 -0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00522 -0.03873 143 4YZ 0.00125 -0.01656 -0.04469 0.00006 0.00000 144 14 H 1S 0.00000 0.00000 -0.00008 -0.06406 0.08037 145 2S 0.00000 0.00001 0.00038 0.34130 -0.29981 146 15 H 1S 0.00000 0.00000 0.00003 0.02074 -0.02251 147 2S 0.00000 0.00000 0.00017 0.13077 -0.09861 148 16 C 1S -0.00636 -0.01704 -0.06049 0.05865 0.00152 149 2S -0.00493 -0.00447 0.49571 -0.44137 -0.04557 150 2PX 0.02200 0.01379 0.03220 -0.06952 -0.01668 151 2PY 0.01992 0.01426 0.01829 -0.01943 -0.00621 152 2PZ -0.00433 -0.02555 0.01065 -0.02556 -0.00567 153 3S 0.04320 0.44524 0.14049 -0.23851 0.23541 154 3PX 0.00097 -0.06251 -0.33401 0.25927 -0.04871 155 3PY -0.19720 -0.29881 -0.05771 0.05513 -0.26498 156 3PZ 0.01457 -0.09935 -0.09278 0.12853 0.02389 157 4XX -0.00908 -0.00190 -0.27862 0.26526 0.03745 158 4YY -0.02011 -0.03898 -0.27903 0.26096 0.02948 159 4ZZ -0.00825 -0.04276 -0.23766 0.23295 0.01114 160 4XY -0.03607 -0.01335 0.02003 0.00760 0.00995 161 4XZ -0.01423 -0.01849 0.03331 0.01439 0.04702 162 4YZ 0.00236 0.02012 0.00610 0.01102 -0.00382 163 17 H 1S 0.02989 0.01885 0.06596 -0.05353 0.02268 164 2S 0.07306 0.09196 -0.02146 0.03921 0.08212 165 18 C 1S -0.00384 -0.00040 -0.00945 -0.05510 -0.05202 166 2S -0.06349 0.09078 0.03865 0.36384 0.36521 167 2PX 0.00126 0.00480 0.00185 -0.01727 -0.02200 168 2PY 0.00282 0.00846 0.00603 -0.01977 -0.03136 169 2PZ 0.00574 -0.00527 0.01910 -0.02088 -0.01905 170 3S 0.08791 -0.50292 -0.14289 0.35496 0.03351 171 3PX 0.05546 -0.21451 -0.06165 0.05272 -0.06618 172 3PY 0.03813 0.14058 -0.08551 0.05170 0.05505 173 3PZ -0.03046 -0.12497 -0.15917 0.07782 -0.04082 174 4XX 0.03121 -0.02141 -0.01666 -0.24864 -0.23501 175 4YY -0.01087 -0.02505 -0.02840 -0.19516 -0.19146 176 4ZZ -0.00057 -0.02100 -0.03209 -0.22147 -0.20912 177 4XY -0.01572 0.00615 -0.00893 -0.01543 -0.00323 178 4XZ 0.01562 -0.01532 0.00955 -0.01452 -0.01454 179 4YZ 0.00224 0.00082 0.00130 -0.00641 -0.00945 180 19 H 1S -0.02010 0.00623 -0.00354 0.01343 0.01456 181 2S -0.01247 -0.06724 -0.02595 -0.02947 -0.06391 182 20 C 1S 0.00636 0.01704 0.06063 0.05849 0.00152 183 2S 0.00494 0.00451 -0.49681 -0.44011 -0.04554 184 2PX -0.02200 -0.01378 -0.03237 -0.06944 -0.01667 185 2PY 0.01992 0.01427 0.01833 0.01939 0.00621 186 2PZ 0.00433 0.02554 -0.01071 -0.02553 -0.00567 187 3S -0.04317 -0.44535 -0.14095 -0.23824 0.23533 188 3PX -0.00099 0.06248 0.33458 0.25847 -0.04869 189 3PY -0.19720 -0.29886 -0.05776 -0.05512 0.26492 190 3PZ -0.01455 0.09940 0.09309 0.12831 0.02387 191 4XX 0.00907 0.00189 0.27927 0.26455 0.03743 192 4YY 0.02011 0.03897 0.27965 0.26026 0.02947 193 4ZZ 0.00825 0.04275 0.23824 0.23235 0.01113 194 4XY -0.03606 -0.01335 0.02001 -0.00765 -0.00995 195 4XZ 0.01423 0.01849 -0.03327 0.01447 0.04702 196 4YZ 0.00236 0.02012 0.00607 -0.01104 0.00382 197 21 H 1S -0.02990 -0.01885 -0.06608 -0.05337 0.02268 198 2S -0.07307 -0.09197 0.02157 0.03911 0.08210 199 22 C 1S 0.00384 0.00040 0.00931 -0.05513 -0.05201 200 2S 0.06351 -0.09078 -0.03768 0.36392 0.36512 201 2PX -0.00126 -0.00479 -0.00190 -0.01727 -0.02200 202 2PY 0.00282 0.00846 0.00609 0.01976 0.03137 203 2PZ -0.00574 0.00528 -0.01916 -0.02083 -0.01905 204 3S -0.08791 0.50299 0.14370 0.35476 0.03361 205 3PX -0.05547 0.21456 0.06173 0.05262 -0.06615 206 3PY 0.03812 0.14055 -0.08565 -0.05143 -0.05497 207 3PZ 0.03045 0.12497 0.15934 0.07747 -0.04078 208 4XX -0.03122 0.02141 0.01601 -0.24868 -0.23497 209 4YY 0.01086 0.02504 0.02788 -0.19522 -0.19141 210 4ZZ 0.00057 0.02099 0.03151 -0.22154 -0.20908 211 4XY -0.01572 0.00615 -0.00889 0.01546 0.00324 212 4XZ -0.01562 0.01532 -0.00959 -0.01449 -0.01453 213 4YZ 0.00224 0.00082 0.00132 0.00641 0.00945 214 23 H 1S 0.02010 -0.00623 0.00358 0.01342 0.01456 215 2S 0.01246 0.06724 0.02586 -0.02952 -0.06388 206 207 208 209 210 V V V V V Eigenvalues -- 4.16794 4.22066 4.31877 4.35931 4.36359 1 1 C 1S -0.04063 -0.07431 -0.01509 0.18503 0.09866 2 2S 0.36603 0.32875 0.21541 -1.02230 -0.06231 3 2PX -0.03334 -0.06085 -0.05099 0.03422 -0.00200 4 2PY 0.00926 0.04111 0.01778 -0.05733 -0.08857 5 2PZ -0.03716 -0.02743 -0.02200 0.03082 -0.03561 6 3S 0.17210 -0.00090 -0.70765 -0.67231 1.50306 7 3PX 0.16202 -0.03821 0.37141 -0.13063 0.17998 8 3PY -0.46531 0.72967 -0.14863 -0.42873 -2.52415 9 3PZ 0.10584 0.01313 0.24038 -0.13328 -0.17941 10 4XX -0.20722 -0.23028 -0.11003 0.72708 0.11046 11 4YY -0.22576 -0.28213 -0.12937 0.83493 0.33562 12 4ZZ -0.19132 -0.23897 -0.09108 0.68219 0.17350 13 4XY -0.04912 -0.06986 -0.04913 0.04154 -0.05682 14 4XZ -0.02444 -0.00186 -0.05497 0.04769 -0.09848 15 4YZ -0.04820 -0.04937 -0.04186 0.07272 -0.01848 16 2 C 1S -0.12206 -0.14475 -0.09341 0.10590 0.08440 17 2S 0.69450 0.93596 0.60033 -0.30290 -0.59511 18 2PX -0.02745 0.04418 -0.02193 -0.03258 0.04079 19 2PY 0.01661 0.04558 -0.05588 0.02490 0.10628 20 2PZ -0.02605 -0.01080 -0.02684 0.02874 -0.01048 21 3S 0.53695 0.24327 0.74222 -0.48131 0.73079 22 3PX 0.26537 -0.24684 0.75811 0.16264 0.14890 23 3PY -0.02113 -0.12675 -0.07649 0.04517 0.71164 24 3PZ 0.15700 -0.17635 0.26972 -0.15465 0.41221 25 4XX -0.46121 -0.58286 -0.38090 0.29784 0.34207 26 4YY -0.41266 -0.51330 -0.39748 0.28565 0.44484 27 4ZZ -0.46435 -0.59236 -0.40156 0.32192 0.33710 28 4XY -0.01558 0.00926 -0.01438 0.05576 0.01693 29 4XZ 0.04785 0.00075 0.05184 0.01678 0.01855 30 4YZ -0.03083 0.00251 -0.03151 0.03633 0.03516 31 3 C 1S -0.12205 -0.14476 0.09340 0.10579 -0.08453 32 2S 0.69448 0.93598 -0.60027 -0.30223 0.59550 33 2PX -0.02745 0.04417 0.02193 -0.03263 -0.04074 34 2PY -0.01661 -0.04558 -0.05588 -0.02476 0.10630 35 2PZ -0.02605 -0.01081 0.02684 0.02875 0.01044 36 3S 0.53691 0.24339 -0.74222 -0.48194 -0.73007 37 3PX 0.26533 -0.24676 -0.75814 0.16262 -0.14902 38 3PY 0.02108 0.12686 -0.07644 -0.04443 0.71177 39 3PZ 0.15697 -0.17625 -0.26973 -0.15501 -0.41200 40 4XX -0.46121 -0.58288 0.38087 0.29744 -0.34245 41 4YY -0.41263 -0.51333 0.39744 0.28514 -0.44522 42 4ZZ -0.46432 -0.59238 0.40150 0.32150 -0.33752 43 4XY 0.01559 -0.00925 -0.01438 -0.05573 0.01698 44 4XZ 0.04785 0.00075 -0.05183 0.01676 -0.01856 45 4YZ 0.03082 -0.00251 -0.03151 -0.03628 0.03521 46 4 C 1S -0.04062 -0.07432 0.01508 0.18490 -0.09889 47 2S 0.36597 0.32878 -0.21535 -1.02211 0.06362 48 2PX -0.03335 -0.06085 0.05099 0.03423 0.00195 49 2PY -0.00926 -0.04111 0.01777 0.05720 -0.08865 50 2PZ -0.03716 -0.02743 0.02200 0.03087 0.03557 51 3S 0.17210 -0.00104 0.70772 -0.67449 -1.50226 52 3PX 0.16204 -0.03816 -0.37143 -0.13080 -0.17998 53 3PY 0.46525 -0.72974 -0.14864 0.42569 -2.52473 54 3PZ 0.10582 0.01319 -0.24041 -0.13307 0.17965 55 4XX -0.20717 -0.23029 0.10998 0.72687 -0.11140 56 4YY -0.22572 -0.28217 0.12933 0.83443 -0.33668 57 4ZZ -0.19129 -0.23898 0.09103 0.68192 -0.17437 58 4XY 0.04913 0.06985 -0.04912 -0.04161 -0.05680 59 4XZ -0.02444 -0.00185 0.05497 0.04779 0.09842 60 4YZ 0.04820 0.04938 -0.04186 -0.07275 -0.01839 61 5 C 1S 0.13137 0.08483 -0.12995 -0.16764 -0.22022 62 2S -0.85592 -0.47344 0.80184 0.88289 1.27241 63 2PX -0.04111 -0.03980 0.02970 0.09180 0.04320 64 2PY 0.05916 0.01149 0.10962 -0.04452 0.23945 65 2PZ -0.02825 -0.03084 0.02432 0.05074 0.02759 66 3S -0.40667 -0.34817 0.53387 0.89542 0.23040 67 3PX -0.01902 0.17506 0.02158 -0.27662 0.32593 68 3PY -0.12893 0.13353 0.11815 -0.00487 0.47896 69 3PZ -0.02137 0.13686 -0.00281 -0.15160 0.17875 70 4XX 0.53749 0.33794 -0.51947 -0.65576 -0.84759 71 4YY 0.48892 0.29744 -0.67387 -0.58680 -1.10342 72 4ZZ 0.53247 0.33729 -0.50242 -0.67278 -0.81595 73 4XY -0.01664 -0.02625 0.03744 0.05300 -0.00051 74 4XZ 0.02628 -0.00345 -0.02837 -0.02978 -0.03079 75 4YZ -0.01524 -0.02013 0.02558 0.04115 0.01299 76 6 C 1S 0.13135 0.08484 0.12995 -0.16736 0.22042 77 2S -0.85585 -0.47349 -0.80185 0.88131 -1.27345 78 2PX -0.04111 -0.03980 -0.02970 0.09175 -0.04329 79 2PY -0.05917 -0.01148 0.10963 0.04482 0.23940 80 2PZ -0.02825 -0.03084 -0.02431 0.05071 -0.02764 81 3S -0.40658 -0.34815 -0.53387 0.89485 -0.23155 82 3PX -0.01901 0.17502 -0.02157 -0.27693 -0.32553 83 3PY 0.12897 -0.13358 0.11814 0.00541 0.47900 84 3PZ -0.02139 0.13682 0.00282 -0.15175 -0.17853 85 4XX 0.53745 0.33797 0.51948 -0.65471 0.84837 86 4YY 0.48886 0.29748 0.67387 -0.58541 1.10412 87 4ZZ 0.53243 0.33731 0.50242 -0.67174 0.81676 88 4XY 0.01664 0.02625 0.03745 -0.05301 -0.00043 89 4XZ 0.02628 -0.00345 0.02837 -0.02976 0.03082 90 4YZ 0.01523 0.02013 0.02559 -0.04113 0.01306 91 7 H 1S 0.07970 0.01505 0.12105 -0.03007 -0.02284 92 2S -0.04662 -0.22282 0.00169 0.08326 0.26387 93 8 H 1S 0.07969 0.01505 -0.12105 -0.03002 0.02288 94 2S -0.04662 -0.22280 -0.00171 0.08301 -0.26401 95 9 H 1S -0.04097 -0.04292 0.03033 0.05084 0.04897 96 2S 0.13739 -0.04227 -0.14296 -0.03784 -0.35964 97 10 H 1S -0.04096 -0.04293 -0.03033 0.05077 -0.04902 98 2S 0.13738 -0.04226 0.14296 -0.03742 0.35968 99 11 O 1S 0.05918 -0.07903 0.01600 0.01089 -0.30446 100 2S 0.08963 -0.11447 0.04283 0.01878 -0.51083 101 2PX -0.00734 -0.00368 -0.00594 0.01558 0.01004 102 2PY -0.05040 0.00026 0.00320 0.09346 0.07424 103 2PZ 0.00333 -0.00745 -0.00252 -0.00563 -0.00505 104 3S -0.87768 1.25397 -0.27757 -0.33113 5.00703 105 3PX 0.00830 -0.03614 0.07994 0.02361 -0.12896 106 3PY 0.17510 -0.32622 0.12717 0.19568 -1.29187 107 3PZ -0.03365 0.04247 0.02909 0.00601 0.09089 108 4XX 0.20369 -0.27242 0.05341 0.05061 -1.06682 109 4YY 0.19354 -0.17146 0.00471 -0.12050 -0.70801 110 4ZZ 0.19300 -0.27029 0.06974 0.05354 -1.03679 111 4XY 0.00057 0.02197 -0.02747 -0.02159 0.03678 112 4XZ 0.00519 -0.00767 -0.00318 -0.01444 -0.04702 113 4YZ 0.00818 -0.00957 -0.00395 0.00335 -0.02245 114 12 O 1S 0.05919 -0.07902 -0.01600 0.01128 0.30445 115 2S 0.08964 -0.11445 -0.04282 0.01943 0.51080 116 2PX -0.00734 -0.00368 0.00594 0.01556 -0.01005 117 2PY 0.05041 -0.00026 0.00321 -0.09337 0.07436 118 2PZ 0.00333 -0.00745 0.00251 -0.00562 0.00505 119 3S -0.87777 1.25378 0.27757 -0.33750 -5.00653 120 3PX 0.00828 -0.03608 -0.07993 0.02377 0.12879 121 3PY -0.17511 0.32618 0.12718 -0.19736 -1.29162 122 3PZ -0.03365 0.04247 -0.02908 0.00589 -0.09088 123 4XX 0.20370 -0.27238 -0.05342 0.05198 1.06675 124 4YY 0.19357 -0.17144 -0.00470 -0.11962 0.70815 125 4ZZ 0.19302 -0.27024 -0.06974 0.05487 1.03670 126 4XY -0.00057 -0.02195 -0.02746 0.02163 0.03671 127 4XZ 0.00519 -0.00766 0.00318 -0.01438 0.04704 128 4YZ -0.00818 0.00957 -0.00395 -0.00338 -0.02245 129 13 C 1S -0.06919 -0.27725 -0.00001 -0.26601 0.00017 130 2S 0.61099 1.49939 0.00007 1.26713 -0.00082 131 2PX -0.00019 0.04558 0.00000 -0.04091 0.00003 132 2PY 0.00000 0.00000 -0.03137 0.00002 0.01335 133 2PZ -0.01295 0.04052 0.00000 0.06023 -0.00004 134 3S -0.24717 1.08345 -0.00001 1.16328 -0.00073 135 3PX 0.11617 -0.25612 0.00003 0.32462 -0.00025 136 3PY -0.00002 0.00001 0.16532 -0.00015 -0.21239 137 3PZ 0.23888 0.01182 0.00004 0.00468 0.00002 138 4XX -0.34544 -1.04880 -0.00004 -0.98052 0.00064 139 4YY -0.24281 -1.02000 -0.00004 -0.91443 0.00060 140 4ZZ -0.32831 -1.02444 -0.00005 -0.95480 0.00062 141 4XY 0.00000 0.00000 0.06600 -0.00001 -0.02073 142 4XZ -0.00509 0.05806 0.00000 0.03080 -0.00002 143 4YZ -0.00001 0.00000 0.09211 0.00002 0.04299 144 14 H 1S 0.04458 0.08362 0.00001 0.07887 -0.00004 145 2S -0.05019 -0.08486 -0.00003 -0.58419 0.00037 146 15 H 1S 0.08178 0.05762 0.00001 0.09901 -0.00007 147 2S -0.13490 -0.36130 -0.00002 -0.18302 0.00011 148 16 C 1S -0.09387 -0.10989 0.22412 -0.17314 -0.00316 149 2S 0.52399 0.59335 -0.94604 0.74624 -0.07011 150 2PX -0.06636 0.07421 0.07050 -0.00736 -0.03628 151 2PY -0.01830 0.02099 -0.06018 0.02786 -0.02404 152 2PZ -0.02240 0.08377 -0.00660 0.04912 -0.00870 153 3S 0.32481 0.57223 -1.14169 0.85754 -0.07050 154 3PX -0.04815 -0.14696 -0.04858 0.00189 0.23591 155 3PY -0.17534 -0.16991 0.43661 -0.16587 0.06316 156 3PZ 0.02103 -0.13362 0.17106 -0.17349 0.13485 157 4XX -0.27045 -0.50007 0.75257 -0.59053 0.03024 158 4YY -0.35765 -0.34926 0.74106 -0.59790 0.03291 159 4ZZ -0.29465 -0.42377 0.77251 -0.56579 0.00794 160 4XY 0.04016 -0.07455 -0.03221 -0.02830 0.00582 161 4XZ 0.09417 -0.02815 -0.07404 -0.01500 0.02226 162 4YZ -0.01580 -0.11700 -0.05898 -0.09766 0.00451 163 17 H 1S 0.07395 0.06459 -0.07120 0.07772 -0.03467 164 2S -0.03479 -0.02116 0.00758 -0.10801 0.00782 165 18 C 1S -0.26182 0.20220 0.24067 -0.05906 -0.08110 166 2S 1.63575 -1.03774 -1.29027 0.40355 0.43833 167 2PX -0.05753 0.10278 0.03585 0.02108 -0.01941 168 2PY -0.05861 0.02841 -0.17011 0.00745 0.05114 169 2PZ -0.01669 0.05573 -0.00832 0.03194 -0.01509 170 3S 0.58955 -0.93449 -1.17373 -0.13771 0.80520 171 3PX 0.02325 -0.28888 -0.06146 -0.11036 0.17132 172 3PY 0.02812 0.08068 0.35065 -0.00081 -0.15623 173 3PZ -0.04064 -0.18175 0.02931 -0.08944 0.15169 174 4XX -1.03055 0.79137 0.85901 -0.19622 -0.30974 175 4YY -0.92937 0.66538 1.07891 -0.22632 -0.36408 176 4ZZ -1.03145 0.78544 0.87029 -0.21916 -0.30350 177 4XY 0.01185 0.03250 -0.00463 0.04936 -0.00202 178 4XZ -0.02432 0.03458 -0.04066 0.01807 -0.00602 179 4YZ 0.00478 0.03112 -0.03725 0.04722 0.00256 180 19 H 1S 0.12138 -0.08854 -0.08853 0.05258 0.03399 181 2S -0.21759 0.06030 0.15159 -0.08835 -0.00127 182 20 C 1S -0.09385 -0.10989 -0.22414 -0.17311 0.00339 183 2S 0.52388 0.59327 0.94613 0.74620 0.06913 184 2PX -0.06635 0.07422 -0.07051 -0.00732 0.03628 185 2PY 0.01831 -0.02100 -0.06018 -0.02788 -0.02400 186 2PZ -0.02240 0.08377 0.00660 0.04912 0.00863 187 3S 0.32467 0.57235 1.14176 0.85752 0.06929 188 3PX -0.04815 -0.14696 0.04858 0.00160 -0.23586 189 3PY 0.17530 0.16998 0.43670 0.16597 0.06293 190 3PZ 0.02103 -0.13366 -0.17107 -0.17364 -0.13462 191 4XX -0.27037 -0.50003 -0.75261 -0.59047 -0.02945 192 4YY -0.35757 -0.34924 -0.74111 -0.59785 -0.03212 193 4ZZ -0.29457 -0.42375 -0.77256 -0.56572 -0.00718 194 4XY -0.04017 0.07456 -0.03221 0.02831 0.00578 195 4XZ 0.09416 -0.02814 0.07405 -0.01502 -0.02224 196 4YZ 0.01580 0.11700 -0.05897 0.09768 0.00438 197 21 H 1S 0.07395 0.06459 0.07123 0.07777 0.03457 198 2S -0.03478 -0.02114 -0.00754 -0.10799 -0.00767 199 22 C 1S -0.26180 0.20221 -0.24070 -0.05896 0.08116 200 2S 1.63559 -1.03774 1.29042 0.40304 -0.43878 201 2PX -0.05752 0.10278 -0.03587 0.02111 0.01938 202 2PY 0.05864 -0.02842 -0.17011 -0.00739 0.05115 203 2PZ -0.01670 0.05573 0.00832 0.03195 0.01505 204 3S 0.58952 -0.93467 1.17376 -0.13877 -0.80491 205 3PX 0.02327 -0.28897 0.06148 -0.11060 -0.17116 206 3PY -0.02811 -0.08071 0.35063 0.00055 -0.15623 207 3PZ -0.04061 -0.18179 -0.02934 -0.08963 -0.15154 208 4XX -1.03047 0.79138 -0.85911 -0.19586 0.30993 209 4YY -0.92925 0.66540 -1.07899 -0.22588 0.36432 210 4ZZ -1.03135 0.78545 -0.87039 -0.21880 0.30372 211 4XY -0.01183 -0.03251 -0.00466 -0.04936 -0.00195 212 4XZ -0.02432 0.03458 0.04065 0.01806 0.00600 213 4YZ -0.00478 -0.03112 -0.03725 -0.04721 0.00262 214 23 H 1S 0.12137 -0.08854 0.08854 0.05254 -0.03406 215 2S -0.21755 0.06027 -0.15162 -0.08837 0.00138 211 212 213 214 215 V V V V V Eigenvalues -- 4.46113 4.52090 4.63742 4.64168 4.90997 1 1 C 1S -0.15599 -0.11106 0.13824 -0.18232 0.24145 2 2S 0.65390 0.47745 -0.70795 0.66578 -0.60884 3 2PX -0.05189 0.01940 -0.03536 0.01287 0.02582 4 2PY 0.05170 0.03288 -0.00783 0.08967 -0.06985 5 2PZ -0.03792 0.02412 0.01344 0.03967 -0.03053 6 3S 0.20398 0.46909 -0.32875 0.14853 -2.53048 7 3PX 0.24251 -0.25772 -0.39881 -0.56015 0.94539 8 3PY 1.11912 0.75461 -0.05947 2.28871 -4.08714 9 3PZ 0.25386 -0.05450 -0.27865 -0.07662 0.06140 10 4XX -0.51275 -0.41956 0.56563 -0.64970 0.77686 11 4YY -0.64485 -0.46101 0.63517 -0.76372 0.89849 12 4ZZ -0.52049 -0.40710 0.51163 -0.59915 0.76166 13 4XY -0.06799 0.04270 -0.00515 0.06827 -0.04108 14 4XZ 0.00204 -0.07392 0.04264 -0.10860 0.12528 15 4YZ -0.08448 0.01440 0.04701 0.03563 -0.03082 16 2 C 1S -0.23435 0.14536 0.08825 0.24830 -0.32897 17 2S 0.96481 -0.71741 0.14230 -0.80381 0.76417 18 2PX 0.02920 0.02036 0.02155 0.04215 -0.00617 19 2PY -0.13073 0.00382 0.01847 -0.00205 -0.05135 20 2PZ -0.03908 0.08228 0.03257 0.09543 -0.12816 21 3S 1.77697 -0.81488 -1.82284 -2.17186 7.43340 22 3PX -0.34014 -0.27647 -0.09490 -0.33618 1.29505 23 3PY 0.13440 -0.11836 -0.10410 -0.09875 1.72127 24 3PZ 0.06090 -0.28563 -0.75436 -0.65072 1.94904 25 4XX -0.77562 0.60003 0.09120 0.82364 -0.99538 26 4YY -0.95880 0.49053 0.22225 0.77716 -1.24259 27 4ZZ -0.81198 0.56037 0.16006 0.86766 -1.01588 28 4XY -0.05096 -0.02563 0.05673 -0.09706 0.09925 29 4XZ 0.02074 0.00005 -0.00105 0.05536 -0.02057 30 4YZ 0.01849 -0.01874 0.02133 -0.01294 0.10699 31 3 C 1S 0.23436 0.14536 -0.08775 0.24846 0.32896 32 2S -0.96485 -0.71742 -0.14393 -0.80345 -0.76417 33 2PX -0.02923 0.02036 -0.02146 0.04220 0.00617 34 2PY -0.13072 -0.00382 0.01847 0.00201 -0.05136 35 2PZ 0.03909 0.08229 -0.03237 0.09550 0.12816 36 3S -1.77705 -0.81502 1.81863 -2.17547 -7.43327 37 3PX 0.34020 -0.27652 0.09423 -0.33640 -1.29487 38 3PY 0.13435 0.11842 -0.10389 0.09907 1.72152 39 3PZ -0.06092 -0.28569 0.75307 -0.65227 -1.94909 40 4XX 0.77564 0.60006 -0.08955 0.82379 0.99538 41 4YY 0.95884 0.49056 -0.22071 0.77753 1.24257 42 4ZZ 0.81202 0.56039 -0.15833 0.86794 1.01585 43 4XY -0.05093 0.02562 0.05691 0.09693 0.09928 44 4XZ -0.02074 0.00006 0.00116 0.05535 0.02058 45 4YZ 0.01849 0.01874 0.02134 0.01290 0.10700 46 4 C 1S 0.15600 -0.11106 -0.13859 -0.18204 -0.24146 47 2S -0.65395 0.47744 0.70927 0.66436 0.60886 48 2PX 0.05190 0.01939 0.03538 0.01279 -0.02583 49 2PY 0.05170 -0.03288 -0.00801 -0.08965 -0.06985 50 2PZ 0.03792 0.02413 -0.01336 0.03970 0.03053 51 3S -0.20403 0.46918 0.32901 0.14788 2.53037 52 3PX -0.24242 -0.25777 0.39774 -0.56113 -0.94562 53 3PY 1.11916 -0.75468 -0.06396 -2.28853 -4.08744 54 3PZ -0.25388 -0.05451 0.27854 -0.07717 -0.06134 55 4XX 0.51278 -0.41956 -0.56690 -0.64857 -0.77690 56 4YY 0.64490 -0.46100 -0.63667 -0.76244 -0.89853 57 4ZZ 0.52053 -0.40710 -0.51280 -0.59813 -0.76170 58 4XY -0.06798 -0.04271 -0.00530 -0.06826 -0.04109 59 4XZ -0.00205 -0.07392 -0.04285 -0.10851 -0.12529 60 4YZ -0.08448 -0.01439 0.04694 -0.03571 -0.03080 61 5 C 1S -0.12649 0.01863 0.09891 0.05024 0.09473 62 2S 0.64764 -0.15542 -0.49890 -0.22865 -0.30579 63 2PX 0.04405 -0.01515 -0.04687 -0.02658 -0.01688 64 2PY 0.05986 0.01434 -0.05229 -0.00677 -0.03531 65 2PZ 0.03738 -0.01997 -0.03375 -0.02887 -0.00929 66 3S 1.78087 -0.11500 -1.05086 -0.31629 -3.96170 67 3PX -0.48775 0.11230 0.30805 0.38918 1.29646 68 3PY -0.36959 0.12258 -0.05271 0.46045 1.82114 69 3PZ -0.36031 0.09459 0.21104 0.26347 0.83446 70 4XX -0.49181 0.09784 0.38398 0.19152 0.30799 71 4YY -0.59817 0.10099 0.49214 0.20211 0.43315 72 4ZZ -0.48272 0.08555 0.38126 0.19448 0.31789 73 4XY 0.07477 -0.02879 -0.06612 -0.05440 -0.08892 74 4XZ -0.03891 0.01521 0.04423 -0.00207 0.02775 75 4YZ 0.04935 -0.02870 -0.04563 -0.05773 -0.08403 76 6 C 1S 0.12648 0.01863 -0.09881 0.05044 -0.09472 77 2S -0.64763 -0.15543 0.49846 -0.22963 0.30579 78 2PX -0.04404 -0.01515 0.04682 -0.02668 0.01688 79 2PY 0.05987 -0.01434 -0.05229 0.00688 -0.03530 80 2PZ -0.03737 -0.01997 0.03368 -0.02893 0.00929 81 3S -1.78082 -0.11489 1.05023 -0.31845 3.96152 82 3PX 0.48771 0.11224 -0.30730 0.38978 -1.29626 83 3PY -0.36964 -0.12255 -0.05356 -0.46043 1.82124 84 3PZ 0.36027 0.09454 -0.21052 0.26391 -0.83428 85 4XX 0.49180 0.09785 -0.38361 0.19230 -0.30798 86 4YY 0.59815 0.10099 -0.49173 0.20308 -0.43312 87 4ZZ 0.48271 0.08555 -0.38088 0.19523 -0.31788 88 4XY 0.07477 0.02879 -0.06602 0.05454 -0.08893 89 4XZ 0.03892 0.01521 -0.04424 -0.00198 -0.02777 90 4YZ 0.04935 0.02870 -0.04552 0.05782 -0.08402 91 7 H 1S -0.03242 -0.06877 0.00159 -0.06558 0.02910 92 2S -0.25116 -0.03529 -0.03824 0.09355 0.22489 93 8 H 1S 0.03243 -0.06877 -0.00174 -0.06558 -0.02911 94 2S 0.25118 -0.03531 0.03842 0.09340 -0.22497 95 9 H 1S 0.04382 -0.02025 -0.01815 -0.05717 -0.09617 96 2S 0.04778 -0.05539 0.02754 -0.19898 -0.43617 97 10 H 1S -0.04382 -0.02025 0.01804 -0.05721 0.09617 98 2S -0.04778 -0.05537 -0.02793 -0.19895 0.43614 99 11 O 1S 0.10050 -0.05303 0.01011 -0.20709 -0.21768 100 2S 0.17868 -0.11595 0.02622 -0.47079 -0.56843 101 2PX -0.00016 -0.00399 -0.00929 0.00500 -0.00528 102 2PY 0.03554 -0.02388 -0.08073 0.01084 -0.00401 103 2PZ -0.00170 -0.00118 0.00950 0.00349 0.00332 104 3S -1.75535 0.99287 -0.07343 3.76361 4.44000 105 3PX 0.11514 0.01658 -0.04002 -0.05537 -0.01543 106 3PY 0.51445 -0.32064 -0.07912 -1.08353 -1.17570 107 3PZ 0.00240 0.04893 -0.04694 0.11306 0.13596 108 4XX 0.35608 -0.19253 0.01384 -0.71848 -0.73554 109 4YY 0.14484 -0.04160 0.15190 -0.36026 -0.37803 110 4ZZ 0.35382 -0.19574 0.02170 -0.73684 -0.75730 111 4XY -0.04209 -0.00119 0.00928 0.02470 0.02302 112 4XZ 0.00689 0.01164 0.00922 0.01532 0.01430 113 4YZ -0.00205 -0.02528 0.00500 -0.05352 -0.05480 114 12 O 1S -0.10050 -0.05303 -0.01051 -0.20707 0.21765 115 2S -0.17869 -0.11594 -0.02714 -0.47074 0.56835 116 2PX 0.00016 -0.00399 0.00930 0.00498 0.00529 117 2PY 0.03553 0.02388 -0.08075 -0.01068 -0.00402 118 2PZ 0.00170 -0.00118 -0.00949 0.00351 -0.00332 119 3S 1.75536 0.99282 0.08077 3.76348 -4.43943 120 3PX -0.11509 0.01661 0.03991 -0.05535 0.01527 121 3PY 0.51445 0.32063 -0.07700 1.08370 -1.17556 122 3PZ -0.00240 0.04893 0.04716 0.11295 -0.13593 123 4XX -0.35609 -0.19252 -0.01523 -0.71845 0.73544 124 4YY -0.14485 -0.04159 -0.15259 -0.35996 0.37796 125 4ZZ -0.35382 -0.19574 -0.02314 -0.73680 0.75721 126 4XY -0.04207 0.00121 0.00921 -0.02468 0.02297 127 4XZ -0.00689 0.01164 -0.00919 0.01535 -0.01431 128 4YZ -0.00206 0.02528 0.00511 0.05350 -0.05479 129 13 C 1S 0.00000 -0.33920 0.00005 0.07240 0.00002 130 2S 0.00000 1.64400 -0.00041 -0.47034 -0.00004 131 2PX 0.00000 0.04063 -0.00003 -0.03453 0.00000 132 2PY -0.02253 0.00000 0.04659 -0.00004 -0.06431 133 2PZ 0.00000 0.13303 0.00005 0.04066 -0.00001 134 3S 0.00005 2.93083 -0.00153 -1.67071 -0.00010 135 3PX -0.00003 -0.01182 0.00037 0.34206 -0.00008 136 3PY -0.02123 -0.00002 0.57720 -0.00060 -0.40836 137 3PZ -0.00003 -0.39141 0.00013 0.16481 0.00001 138 4XX -0.00001 -1.23534 0.00020 0.26065 0.00005 139 4YY -0.00001 -1.40058 0.00034 0.40787 0.00005 140 4ZZ -0.00001 -1.28798 0.00027 0.33556 0.00006 141 4XY 0.00101 -0.00001 0.06941 -0.00006 -0.02257 142 4XZ 0.00000 -0.10322 0.00004 0.03479 0.00000 143 4YZ 0.01743 0.00000 0.11827 -0.00012 -0.00748 144 14 H 1S 0.00000 0.02077 -0.00001 -0.00614 0.00000 145 2S 0.00000 -0.48265 0.00006 0.07783 0.00006 146 15 H 1S 0.00000 -0.02115 0.00008 0.07618 0.00000 147 2S 0.00000 -0.25763 0.00022 0.23213 0.00000 148 16 C 1S 0.00474 0.19618 0.33376 -0.21989 -0.12058 149 2S -0.36291 -1.19816 -1.09044 0.81161 -0.08153 150 2PX -0.05001 -0.01169 0.00090 -0.00022 0.01331 151 2PY -0.01562 -0.07544 -0.15976 0.11220 0.06399 152 2PZ -0.03393 -0.00903 -0.06029 0.03433 -0.01114 153 3S -0.04056 -1.62201 -3.76278 2.13243 2.30218 154 3PX 0.26547 -0.07644 0.04140 0.03068 0.11490 155 3PY -0.06052 0.18081 1.27933 -0.64216 -0.96426 156 3PZ -0.06789 -0.17583 0.41891 -0.18906 -0.37730 157 4XX 0.19660 0.81133 1.19247 -0.72402 -0.24229 158 4YY 0.12119 0.89028 1.07245 -0.84100 -0.26671 159 4ZZ 0.12646 0.84829 1.16765 -0.74382 -0.29668 160 4XY 0.01952 -0.02018 0.05772 -0.00769 -0.04330 161 4XZ 0.04990 0.06245 0.10169 -0.06555 -0.07652 162 4YZ 0.04658 -0.07218 -0.00198 0.00575 0.03484 163 17 H 1S -0.03045 -0.03133 -0.06056 0.07652 -0.00695 164 2S 0.02162 0.26658 -0.01101 -0.05070 0.17850 165 18 C 1S -0.21134 -0.04989 -0.14996 -0.00704 0.02773 166 2S 1.07350 0.34118 0.73887 0.09921 -0.08068 167 2PX -0.08358 -0.06490 -0.09856 0.01178 0.00642 168 2PY 0.11815 -0.03222 0.03648 0.00716 0.00543 169 2PZ -0.04527 -0.04581 -0.08777 0.02572 0.00538 170 3S 1.73265 0.38808 3.05022 -0.62998 -1.45361 171 3PX 0.26905 0.06143 0.88988 -0.28448 -0.57525 172 3PY -0.36887 0.04428 -0.66612 0.01252 0.31164 173 3PZ 0.16219 0.02608 0.60527 -0.17211 -0.32688 174 4XX -0.78927 -0.26204 -0.62996 -0.01216 0.09790 175 4YY -0.96754 -0.19497 -0.68072 -0.03876 0.10633 176 4ZZ -0.79367 -0.26066 -0.61513 0.00279 0.10638 177 4XY -0.03063 -0.03877 -0.06670 0.05975 0.01408 178 4XZ -0.03843 -0.09457 -0.12829 0.03472 0.02197 179 4YZ 0.00343 -0.00644 -0.06253 0.04766 0.02884 180 19 H 1S 0.07860 0.02647 0.06487 0.03521 -0.00745 181 2S -0.11611 -0.07969 0.10461 -0.07285 -0.12377 182 20 C 1S -0.00475 0.19620 -0.33420 -0.21923 0.12059 183 2S 0.36291 -1.19822 1.09205 0.80947 0.08154 184 2PX 0.05002 -0.01170 -0.00091 -0.00022 -0.01331 185 2PY -0.01562 0.07544 -0.16000 -0.11188 0.06401 186 2PZ 0.03393 -0.00903 0.06037 0.03422 0.01114 187 3S 0.04063 -1.62214 3.76694 2.12495 -2.30230 188 3PX -0.26544 -0.07644 -0.04130 0.03080 -0.11489 189 3PY -0.06059 -0.18082 1.28069 0.63958 -0.96442 190 3PZ 0.06787 -0.17586 -0.41934 -0.18826 0.37739 191 4XX -0.19663 0.81140 -1.19390 -0.72167 0.24230 192 4YY -0.12119 0.89033 -1.07413 -0.83888 0.26673 193 4ZZ -0.12648 0.84834 -1.16911 -0.74151 0.29668 194 4XY 0.01952 0.02018 0.05775 0.00755 -0.04331 195 4XZ -0.04991 0.06246 -0.10182 -0.06536 0.07652 196 4YZ 0.04658 0.07217 -0.00197 -0.00573 0.03483 197 21 H 1S 0.03042 -0.03133 0.06074 0.07640 0.00692 198 2S -0.02168 0.26660 0.01097 -0.05074 -0.17856 199 22 C 1S 0.21136 -0.04990 0.14995 -0.00733 -0.02772 200 2S -1.07356 0.34119 -0.73862 0.10064 0.08065 201 2PX 0.08360 -0.06491 0.09859 0.01160 -0.00642 202 2PY 0.11814 0.03223 0.03646 -0.00723 0.00543 203 2PZ 0.04527 -0.04581 0.08782 0.02554 -0.00537 204 3S -1.73271 0.38812 -3.05150 -0.62397 1.45375 205 3PX -0.26910 0.06143 -0.89055 -0.28273 0.57536 206 3PY -0.36883 -0.04428 -0.66613 -0.01118 0.31162 207 3PZ -0.16216 0.02609 -0.60560 -0.17089 0.32690 208 4XX 0.78932 -0.26206 0.62991 -0.01339 -0.09789 209 4YY 0.96759 -0.19499 0.68063 -0.04008 -0.10632 210 4ZZ 0.79372 -0.26067 0.61511 0.00160 -0.10638 211 4XY -0.03062 0.03878 -0.06682 -0.05962 0.01408 212 4XZ 0.03844 -0.09458 0.12835 0.03447 -0.02196 213 4YZ 0.00342 0.00645 -0.06264 -0.04754 0.02885 214 23 H 1S -0.07861 0.02647 -0.06480 0.03534 0.00745 215 2S 0.11612 -0.07969 -0.10479 -0.07263 0.12380 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05381 2 2S -0.07109 0.35855 3 2PX 0.00061 -0.00240 0.37724 4 2PY -0.00350 0.00756 -0.01134 0.42606 5 2PZ 0.00102 -0.00365 0.06931 0.00951 0.32857 6 3S -0.14982 0.25478 -0.00259 0.04864 0.00928 7 3PX 0.00725 -0.00851 0.08622 0.01369 -0.04144 8 3PY -0.06048 0.08069 0.01006 -0.00595 0.00088 9 3PZ -0.00431 0.00556 -0.04163 -0.01083 0.12312 10 4XX -0.01269 -0.01195 -0.00171 0.01636 -0.00015 11 4YY -0.01530 -0.00363 0.00015 -0.01793 0.00049 12 4ZZ -0.01103 -0.01541 0.00107 0.01244 0.00106 13 4XY 0.00044 -0.00159 0.00643 0.00245 0.01401 14 4XZ -0.00244 0.00539 -0.00059 0.00722 0.00248 15 4YZ -0.00044 0.00128 0.01374 -0.00041 -0.00341 16 2 C 1S 0.01410 -0.02990 0.05447 -0.03296 0.03101 17 2S -0.02937 0.05355 -0.10874 0.05775 -0.06074 18 2PX -0.05421 0.11390 -0.12921 0.12236 -0.15352 19 2PY 0.03584 -0.08053 0.12702 -0.06355 0.06394 20 2PZ -0.03570 0.07604 -0.15561 0.06849 -0.00962 21 3S 0.02047 -0.00257 -0.15402 0.11317 -0.09140 22 3PX -0.00033 0.01740 -0.06001 0.06879 -0.08585 23 3PY 0.01644 -0.02632 0.06617 0.01882 0.03001 24 3PZ 0.00412 0.00530 -0.06795 0.04958 -0.00431 25 4XX -0.00327 0.00582 0.00285 0.00502 -0.00416 26 4YY 0.00058 -0.00251 0.00197 -0.00972 0.00100 27 4ZZ 0.00008 -0.00132 0.00195 -0.00179 0.00721 28 4XY 0.00438 -0.00858 0.00709 -0.00032 0.00649 29 4XZ -0.00306 0.00632 -0.00403 0.00652 0.00090 30 4YZ 0.00280 -0.00540 0.00729 -0.00063 0.00046 31 3 C 1S -0.00341 0.00908 -0.00899 0.00946 -0.00730 32 2S 0.00781 -0.01887 0.02203 -0.02431 0.01538 33 2PX 0.00169 -0.00917 0.01367 -0.00257 -0.01198 34 2PY -0.01402 0.03691 -0.03561 0.03579 -0.00715 35 2PZ 0.00455 -0.00798 0.01232 -0.01033 0.01887 36 3S -0.00945 -0.00356 0.02400 -0.06830 0.03571 37 3PX -0.00355 -0.00183 0.01022 0.00005 0.00488 38 3PY -0.00138 0.01354 -0.01499 0.04309 -0.00466 39 3PZ -0.00339 0.00363 0.00471 -0.00458 0.01409 40 4XX -0.00021 0.00064 -0.00012 0.00020 -0.00116 41 4YY -0.00053 0.00092 -0.00177 0.00148 -0.00111 42 4ZZ -0.00047 0.00129 -0.00130 0.00002 -0.00051 43 4XY 0.00161 -0.00339 0.00429 -0.00438 0.00538 44 4XZ 0.00006 -0.00011 -0.00058 0.00006 0.00088 45 4YZ 0.00117 -0.00241 0.00579 -0.00215 0.00015 46 4 C 1S -0.00381 0.00605 0.00037 0.00846 0.00061 47 2S 0.00605 -0.01281 -0.00078 -0.02141 0.00137 48 2PX 0.00037 -0.00078 -0.02966 -0.00226 -0.01388 49 2PY -0.00846 0.02141 0.00226 0.02689 0.00062 50 2PZ 0.00061 0.00137 -0.01388 -0.00062 -0.01902 51 3S 0.01987 -0.02794 -0.00220 -0.03218 -0.01690 52 3PX -0.00058 0.00057 -0.01348 0.00049 -0.00442 53 3PY -0.01661 0.02202 0.00289 -0.00780 0.01086 54 3PZ 0.00134 -0.00055 -0.00524 0.00304 -0.00778 55 4XX -0.00036 0.00059 0.00023 -0.00004 0.00076 56 4YY -0.00033 -0.00019 0.00052 -0.00149 -0.00074 57 4ZZ -0.00057 0.00068 -0.00073 -0.00006 0.00025 58 4XY 0.00000 0.00005 0.00175 -0.00017 0.00253 59 4XZ 0.00011 0.00003 -0.00036 0.00019 -0.00002 60 4YZ -0.00019 0.00012 0.00235 0.00067 -0.00075 61 5 C 1S -0.00347 0.00930 0.00841 0.01017 0.00640 62 2S 0.00792 -0.01915 -0.02042 -0.02553 -0.01564 63 2PX -0.00474 0.00997 0.02132 0.01214 -0.00272 64 2PY -0.01413 0.03815 0.02484 0.03902 0.02461 65 2PZ -0.00308 0.00929 -0.00255 0.00519 0.01887 66 3S -0.01350 0.00059 -0.01133 -0.07902 0.00366 67 3PX 0.00469 -0.00188 0.00846 0.00757 -0.00009 68 3PY -0.00010 0.01153 0.00453 0.04059 0.00082 69 3PZ 0.00253 0.00123 0.00296 0.00269 -0.00016 70 4XX -0.00031 0.00102 0.00042 0.00015 0.00105 71 4YY -0.00041 0.00092 0.00184 0.00210 0.00158 72 4ZZ -0.00024 0.00078 0.00065 -0.00005 0.00000 73 4XY -0.00179 0.00367 0.00464 0.00434 0.00604 74 4XZ -0.00004 0.00022 0.00052 0.00063 0.00038 75 4YZ -0.00137 0.00282 0.00599 0.00382 0.00123 76 6 C 1S 0.01366 -0.02700 -0.04817 -0.03450 -0.03791 77 2S -0.02877 0.04998 0.09787 0.06310 0.07829 78 2PX 0.04921 -0.10326 -0.11264 -0.11025 -0.15542 79 2PY 0.03670 -0.08128 -0.11147 -0.07555 -0.09259 80 2PZ 0.03828 -0.07861 -0.15175 -0.09183 -0.03238 81 3S 0.02033 -0.00675 0.12988 0.11505 0.08805 82 3PX -0.00493 -0.00877 -0.04523 -0.06920 -0.07050 83 3PY 0.01843 -0.02641 -0.06746 0.02007 -0.05630 84 3PZ -0.00182 -0.00813 -0.06915 -0.05468 -0.00550 85 4XX -0.00233 0.00390 -0.00529 0.00378 0.00294 86 4YY 0.00018 -0.00194 -0.00090 -0.00945 -0.00071 87 4ZZ -0.00119 0.00138 0.00089 0.00046 -0.00620 88 4XY -0.00425 0.00820 0.00617 0.00135 0.00744 89 4XZ -0.00326 0.00649 0.00256 0.00683 0.00007 90 4YZ -0.00335 0.00643 0.00737 0.00084 0.00206 91 7 H 1S 0.01078 -0.02379 0.03953 -0.01278 0.01908 92 2S 0.01881 -0.03589 0.07197 0.00801 0.04013 93 8 H 1S -0.00725 0.01682 -0.02828 0.01601 -0.00893 94 2S -0.01020 0.02150 -0.04407 0.02424 -0.01716 95 9 H 1S -0.00877 0.01999 0.02590 0.02210 0.02038 96 2S -0.01160 0.02373 0.04198 0.03318 0.03423 97 10 H 1S 0.01124 -0.02469 -0.03847 -0.01482 -0.02903 98 2S 0.02036 -0.03633 -0.07440 0.00999 -0.05440 99 11 O 1S -0.00036 0.00095 -0.00021 -0.00037 0.00027 100 2S -0.00070 0.00008 0.00094 -0.00242 -0.00054 101 2PX 0.00027 -0.00025 -0.00205 -0.00215 0.01485 102 2PY 0.00207 -0.00770 -0.00056 -0.00832 -0.00202 103 2PZ -0.00096 0.00090 0.00949 0.00436 -0.01354 104 3S 0.01007 -0.01475 -0.00051 0.01309 -0.00348 105 3PX -0.00026 0.00055 0.00216 -0.00211 0.01333 106 3PY -0.00089 -0.00136 -0.00026 -0.00895 -0.00173 107 3PZ -0.00059 0.00012 0.00880 0.00315 -0.00844 108 4XX -0.00071 0.00073 0.00024 -0.00113 -0.00005 109 4YY -0.00048 0.00073 -0.00005 -0.00028 0.00036 110 4ZZ -0.00064 0.00056 0.00012 -0.00126 -0.00019 111 4XY 0.00000 0.00007 0.00076 0.00039 -0.00043 112 4XZ -0.00013 0.00025 -0.00009 0.00014 0.00026 113 4YZ 0.00006 -0.00018 -0.00018 -0.00033 0.00119 114 12 O 1S 0.01187 -0.01328 -0.00379 0.04814 0.00348 115 2S -0.02038 0.02305 0.00908 -0.11032 -0.01008 116 2PX 0.00967 -0.01824 0.14980 0.05617 -0.10937 117 2PY -0.10128 0.21849 0.05413 -0.38652 -0.05522 118 2PZ -0.00766 0.01503 -0.11120 -0.05321 0.23610 119 3S -0.01282 -0.03473 -0.00166 -0.02670 0.00705 120 3PX 0.00492 -0.00836 0.07892 0.03095 -0.07880 121 3PY -0.05718 0.11196 0.02858 -0.20309 -0.03004 122 3PZ -0.00424 0.00749 -0.07937 -0.03092 0.13892 123 4XX 0.00412 -0.00509 -0.00274 0.00498 0.00026 124 4YY -0.00903 0.01950 0.00501 -0.02180 -0.00513 125 4ZZ 0.00413 -0.00502 -0.00068 0.00457 0.00212 126 4XY 0.00130 -0.00250 0.01604 0.00452 -0.00318 127 4XZ 0.00009 -0.00028 0.00147 0.00136 -0.00197 128 4YZ -0.00107 0.00185 -0.00315 -0.00399 0.01893 129 13 C 1S -0.00067 0.00190 -0.00290 0.00115 0.00352 130 2S 0.00120 -0.00328 0.00736 -0.00249 -0.00935 131 2PX 0.00310 -0.01031 0.00847 -0.00757 -0.01036 132 2PY -0.00243 0.00517 -0.00850 0.00590 -0.00233 133 2PZ -0.00085 0.00175 -0.00937 0.00000 0.00451 134 3S 0.00203 -0.00260 0.00399 0.00725 -0.00962 135 3PX 0.00194 -0.00688 0.01476 -0.00764 -0.01109 136 3PY -0.00279 0.00539 -0.01123 -0.00088 -0.00688 137 3PZ -0.00282 0.00234 0.00311 0.00145 -0.00593 138 4XX -0.00009 0.00012 -0.00047 0.00004 0.00001 139 4YY -0.00002 -0.00011 0.00074 0.00017 -0.00029 140 4ZZ -0.00012 0.00040 -0.00064 0.00030 0.00018 141 4XY 0.00010 0.00018 0.00032 0.00014 -0.00138 142 4XZ 0.00035 -0.00056 0.00092 -0.00039 -0.00129 143 4YZ 0.00032 -0.00067 0.00041 -0.00043 0.00113 144 14 H 1S 0.00141 -0.00555 0.00414 -0.00423 -0.00531 145 2S 0.00305 -0.00548 -0.00643 -0.00387 0.00516 146 15 H 1S -0.00137 0.00419 -0.00748 0.00264 0.00530 147 2S -0.00018 0.00267 -0.00926 -0.00019 0.01089 148 16 C 1S 0.00056 -0.00120 -0.00080 -0.00124 0.00310 149 2S -0.00121 0.00285 -0.00142 0.00433 -0.00734 150 2PX -0.00340 0.01021 -0.00147 0.01044 -0.02074 151 2PY 0.00124 -0.00432 -0.00079 -0.00491 0.00873 152 2PZ 0.00207 -0.00746 0.00416 -0.00707 0.01612 153 3S -0.00023 -0.00032 0.01434 -0.00282 -0.00300 154 3PX -0.00341 0.00941 -0.00069 0.01262 -0.01882 155 3PY -0.00029 0.00189 -0.01152 0.00821 0.00303 156 3PZ 0.00217 -0.00671 0.00639 -0.00386 0.01383 157 4XX 0.00040 -0.00055 -0.00023 -0.00048 0.00140 158 4YY 0.00013 -0.00020 0.00020 0.00012 -0.00015 159 4ZZ -0.00010 0.00055 -0.00088 0.00081 -0.00069 160 4XY -0.00015 0.00031 -0.00052 0.00018 0.00016 161 4XZ -0.00006 -0.00012 0.00022 -0.00004 -0.00114 162 4YZ 0.00015 -0.00034 0.00016 -0.00031 0.00025 163 17 H 1S 0.00039 -0.00211 0.00090 -0.00202 0.00249 164 2S 0.00145 -0.00499 0.00406 -0.00690 0.00102 165 18 C 1S 0.00004 0.00053 -0.00015 -0.00020 0.00065 166 2S 0.00026 -0.00175 0.00039 -0.00138 -0.00072 167 2PX -0.00269 0.00614 -0.00113 0.00794 -0.02109 168 2PY 0.00121 -0.00087 0.00084 -0.00209 0.00366 169 2PZ 0.00343 -0.00788 -0.00177 -0.00975 0.02452 170 3S -0.00402 0.00576 -0.00490 0.01297 -0.01206 171 3PX -0.00412 0.00882 -0.00493 0.01370 -0.02211 172 3PY 0.00245 -0.00464 0.00493 -0.00706 0.00885 173 3PZ 0.00121 -0.00341 0.00106 -0.00290 0.01179 174 4XX -0.00008 0.00039 -0.00011 0.00036 -0.00072 175 4YY -0.00002 0.00002 -0.00017 -0.00005 -0.00014 176 4ZZ 0.00005 -0.00022 0.00005 -0.00041 0.00072 177 4XY -0.00002 0.00004 -0.00048 0.00003 0.00004 178 4XZ -0.00004 0.00008 0.00006 0.00023 -0.00026 179 4YZ 0.00017 -0.00061 0.00076 -0.00046 0.00046 180 19 H 1S -0.00013 0.00076 0.00097 0.00055 -0.00111 181 2S -0.00149 0.00427 -0.00227 0.00491 -0.00568 182 20 C 1S -0.00136 0.00291 -0.00504 0.00171 0.00135 183 2S 0.00342 -0.00666 0.01264 -0.00175 -0.00214 184 2PX 0.00460 -0.01563 0.00601 -0.01170 0.02294 185 2PY -0.00026 0.00254 -0.00777 -0.00197 0.00874 186 2PZ -0.00036 0.00200 0.01040 0.00275 -0.01906 187 3S -0.00371 -0.00011 0.02679 -0.01248 -0.03183 188 3PX 0.00522 -0.00885 -0.01253 -0.01094 0.02535 189 3PY -0.00388 0.00115 -0.00130 -0.00159 0.00026 190 3PZ -0.00102 0.00611 -0.00398 -0.00072 -0.01374 191 4XX -0.00088 0.00152 -0.00360 0.00099 0.00137 192 4YY 0.00007 -0.00044 0.00203 0.00009 -0.00126 193 4ZZ 0.00015 -0.00077 0.00124 -0.00036 0.00121 194 4XY 0.00026 -0.00060 0.00059 -0.00055 0.00007 195 4XZ -0.00012 0.00001 0.00175 0.00019 -0.00173 196 4YZ -0.00007 0.00033 -0.00066 0.00006 0.00002 197 21 H 1S 0.00128 -0.00487 0.01380 -0.00090 -0.00776 198 2S 0.00096 -0.00687 0.00427 0.00508 0.00805 199 22 C 1S 0.00036 -0.00219 0.00195 -0.00124 0.00113 200 2S -0.00277 0.00558 -0.00563 0.00377 -0.00609 201 2PX -0.00023 0.00009 0.00831 0.00125 -0.00477 202 2PY 0.00030 -0.00341 0.00271 -0.00122 0.00076 203 2PZ -0.00175 0.00790 -0.01455 0.00408 -0.00121 204 3S 0.00719 -0.00455 -0.01581 -0.00637 0.02229 205 3PX 0.00426 -0.00545 0.00628 -0.00302 0.00735 206 3PY 0.00289 -0.00595 0.00914 -0.00436 0.00508 207 3PZ 0.00133 0.00291 -0.01848 0.00062 0.00973 208 4XX 0.00022 -0.00049 0.00018 -0.00055 0.00092 209 4YY -0.00025 0.00014 -0.00016 0.00007 -0.00060 210 4ZZ -0.00030 0.00056 -0.00039 0.00027 -0.00065 211 4XY -0.00015 0.00032 -0.00004 0.00028 -0.00088 212 4XZ 0.00002 0.00041 -0.00068 0.00034 -0.00060 213 4YZ 0.00011 -0.00036 -0.00001 -0.00046 0.00139 214 23 H 1S 0.00000 0.00008 -0.00132 -0.00042 0.00062 215 2S 0.00176 -0.00264 0.00177 -0.00296 0.00597 6 7 8 9 10 6 3S 0.22567 7 3PX -0.00904 0.04066 8 3PY 0.05926 -0.00235 0.03597 9 3PZ 0.00694 -0.02830 0.00080 0.06508 10 4XX -0.00596 0.00138 -0.00512 -0.00032 0.00216 11 4YY -0.00696 -0.00132 0.00312 0.00094 -0.00121 12 4ZZ -0.00805 0.00080 -0.00474 -0.00101 0.00096 13 4XY 0.00135 -0.00499 0.00054 0.00220 -0.00031 14 4XZ 0.00384 -0.00045 0.00010 0.00093 0.00018 15 4YZ 0.00023 0.00195 0.00034 -0.00669 -0.00020 16 2 C 1S 0.01361 -0.00831 0.01167 -0.00553 -0.00335 17 2S 0.00612 -0.00204 0.00243 0.00370 0.00494 18 2PX 0.10632 0.00043 0.04375 -0.03084 -0.00727 19 2PY -0.06224 0.01552 0.02768 0.00489 -0.00795 20 2PZ 0.06649 -0.02880 0.02110 0.02276 0.00620 21 3S -0.04889 0.01467 -0.03226 0.00647 0.01427 22 3PX 0.02053 0.00581 0.00950 -0.01868 -0.00335 23 3PY -0.01591 0.01071 0.00583 -0.00173 -0.00142 24 3PZ 0.00172 -0.00696 -0.00581 0.00788 0.00731 25 4XX 0.00585 0.00135 0.00146 -0.00264 -0.00008 26 4YY -0.00259 -0.00046 0.00088 0.00032 -0.00053 27 4ZZ -0.00098 -0.00088 -0.00194 0.00247 0.00013 28 4XY -0.00652 0.00144 -0.00162 0.00174 0.00011 29 4XZ 0.00387 -0.00096 0.00053 0.00120 0.00011 30 4YZ -0.00635 0.00260 -0.00237 -0.00104 0.00040 31 3 C 1S -0.00324 -0.00024 -0.01099 -0.00338 0.00038 32 2S -0.01172 0.00576 0.01205 0.00789 -0.00114 33 2PX -0.00910 0.02119 0.01273 0.00667 -0.00573 34 2PY 0.05738 -0.00859 -0.02033 -0.00114 0.00500 35 2PZ -0.03945 0.01715 -0.00725 0.01117 0.00420 36 3S 0.01399 0.00532 0.02353 0.02169 -0.00318 37 3PX 0.00800 0.01026 0.01113 0.00910 -0.00370 38 3PY 0.01649 0.00524 -0.01084 0.00255 0.00466 39 3PZ -0.01070 0.00663 -0.00238 0.00672 0.00288 40 4XX 0.00075 0.00011 -0.00035 -0.00059 -0.00005 41 4YY -0.00040 -0.00006 0.00027 -0.00002 0.00006 42 4ZZ 0.00183 -0.00086 -0.00099 -0.00041 0.00008 43 4XY -0.00376 0.00043 -0.00174 0.00129 0.00027 44 4XZ 0.00011 -0.00045 -0.00025 0.00037 0.00009 45 4YZ -0.00335 0.00175 -0.00079 -0.00061 -0.00026 46 4 C 1S 0.01987 -0.00058 0.01662 0.00134 -0.00036 47 2S -0.02794 0.00056 -0.02202 -0.00055 0.00059 48 2PX -0.00220 -0.01348 -0.00289 -0.00524 0.00023 49 2PY 0.03217 -0.00049 -0.00781 -0.00303 0.00004 50 2PZ -0.01690 -0.00442 -0.01085 -0.00778 0.00076 51 3S -0.04670 0.00352 -0.02836 -0.00755 0.00119 52 3PX 0.00353 0.00296 0.00167 0.00436 0.00036 53 3PY 0.02836 -0.00167 0.00432 0.00478 -0.00027 54 3PZ -0.00755 0.00436 -0.00478 0.00168 0.00078 55 4XX 0.00119 0.00036 0.00027 0.00078 0.00044 56 4YY -0.00084 -0.00015 0.00127 -0.00034 -0.00031 57 4ZZ 0.00168 -0.00038 0.00072 -0.00004 -0.00027 58 4XY 0.00047 0.00307 0.00008 0.00229 -0.00014 59 4XZ 0.00076 -0.00011 -0.00007 0.00008 -0.00004 60 4YZ 0.00128 0.00244 0.00086 0.00132 -0.00004 61 5 C 1S 0.00123 0.00315 -0.00832 0.00020 0.00049 62 2S -0.01520 -0.00891 0.01165 -0.00323 -0.00100 63 2PX 0.04435 0.02188 0.00828 0.01384 0.00461 64 2PY 0.05202 0.01060 -0.02478 0.00579 0.00250 65 2PZ 0.02570 0.01402 0.00008 0.00973 -0.00626 66 3S 0.00233 -0.01710 0.01666 0.00258 -0.00271 67 3PX 0.00939 0.00980 0.00139 0.00877 0.00319 68 3PY 0.01716 -0.00159 -0.00919 -0.00647 0.00124 69 3PZ 0.00367 0.01087 -0.00195 -0.00165 -0.00422 70 4XX 0.00102 0.00054 -0.00101 0.00054 0.00004 71 4YY 0.00034 0.00006 0.00053 0.00015 0.00008 72 4ZZ 0.00121 0.00041 -0.00054 0.00001 0.00001 73 4XY 0.00524 0.00055 0.00219 0.00154 -0.00038 74 4XZ 0.00079 0.00048 -0.00002 0.00032 0.00003 75 4YZ 0.00403 0.00136 0.00178 -0.00011 0.00014 76 6 C 1S 0.00313 0.00377 -0.00176 0.00194 -0.00219 77 2S 0.01924 0.00032 0.01529 0.00318 0.00274 78 2PX -0.09753 0.00640 -0.04173 -0.02863 0.00886 79 2PY -0.06808 -0.01745 0.02334 -0.01188 -0.00458 80 2PZ -0.07758 -0.02279 -0.03681 0.01310 -0.00338 81 3S -0.01843 -0.00181 -0.01047 -0.01338 0.00509 82 3PX -0.01280 0.00270 -0.00474 -0.00970 0.00291 83 3PY -0.01542 -0.00600 0.00181 -0.01034 0.00006 84 3PZ -0.01308 -0.01217 -0.00735 0.00957 -0.00460 85 4XX 0.00314 -0.00151 -0.00064 0.00208 0.00014 86 4YY -0.00254 -0.00033 0.00059 0.00048 -0.00032 87 4ZZ 0.00151 0.00160 -0.00032 -0.00256 -0.00003 88 4XY 0.00848 0.00044 0.00317 0.00283 -0.00027 89 4XZ 0.00436 0.00077 0.00068 -0.00074 0.00022 90 4YZ 0.00592 0.00210 0.00219 -0.00040 -0.00058 91 7 H 1S -0.04167 0.01058 -0.02963 0.00257 0.00369 92 2S -0.03913 0.01111 -0.02479 -0.00027 0.00223 93 8 H 1S 0.03884 -0.01629 0.00020 -0.00424 0.00110 94 2S 0.03596 -0.01922 -0.00009 -0.00688 0.00110 95 9 H 1S 0.04606 0.01497 0.00466 0.01105 0.00002 96 2S 0.04563 0.01735 0.00638 0.01354 -0.00011 97 10 H 1S -0.04010 -0.00238 -0.03175 -0.00723 0.00562 98 2S -0.04371 -0.00219 -0.03070 -0.00845 0.00557 99 11 O 1S -0.00332 0.00010 -0.00183 -0.00013 0.00011 100 2S 0.00611 -0.00022 -0.00103 -0.00041 -0.00033 101 2PX 0.00478 0.02941 0.00238 0.02446 -0.00038 102 2PY -0.00345 -0.00052 0.01807 0.00298 0.00051 103 2PZ 0.00344 0.02346 0.00101 0.01508 0.00012 104 3S -0.00861 0.00011 0.00895 -0.00083 -0.00044 105 3PX 0.00362 0.02137 0.00089 0.01761 -0.00029 106 3PY 0.00174 -0.00048 0.00759 0.00140 0.00043 107 3PZ 0.00396 0.01669 0.00254 0.01083 -0.00008 108 4XX 0.00074 -0.00012 0.00016 -0.00005 0.00002 109 4YY 0.00038 -0.00001 -0.00173 -0.00011 0.00001 110 4ZZ 0.00062 0.00014 0.00021 0.00008 -0.00006 111 4XY -0.00010 -0.00077 -0.00017 -0.00089 0.00002 112 4XZ 0.00040 -0.00001 -0.00004 0.00008 0.00001 113 4YZ 0.00022 -0.00086 0.00037 -0.00029 -0.00003 114 12 O 1S 0.03130 -0.00045 -0.00298 0.00021 0.00574 115 2S -0.08068 -0.00113 0.03148 -0.00026 -0.01260 116 2PX -0.03213 0.11644 -0.01408 -0.04578 0.00987 117 2PY 0.15310 0.00403 0.05492 -0.01284 -0.01970 118 2PZ 0.01511 -0.04634 0.00677 0.15489 -0.00105 119 3S -0.13691 -0.00394 0.03497 0.00488 -0.01077 120 3PX -0.01988 0.07447 -0.01013 -0.02806 0.00667 121 3PY 0.08117 0.00244 0.03093 -0.00710 -0.01033 122 3PZ 0.00817 -0.02818 0.00472 0.09750 -0.00055 123 4XX -0.00150 -0.00063 -0.00258 0.00009 0.00059 124 4YY 0.01505 0.00108 0.00374 -0.00181 -0.00115 125 4ZZ -0.00187 0.00003 -0.00228 0.00088 0.00046 126 4XY -0.00246 0.00720 -0.00077 -0.00340 0.00050 127 4XZ 0.00019 0.00091 -0.00052 -0.00121 0.00015 128 4YZ 0.00180 -0.00340 0.00063 0.01000 -0.00017 129 13 C 1S -0.00143 0.00070 0.00158 0.00234 0.00023 130 2S 0.00174 0.00106 -0.00346 -0.00481 -0.00092 131 2PX 0.00015 0.00114 -0.00743 -0.00349 0.00000 132 2PY 0.02146 -0.00762 0.01773 -0.00259 0.00032 133 2PZ 0.00061 -0.00063 0.01070 0.00516 0.00127 134 3S 0.00064 -0.00028 -0.00518 -0.00379 0.00031 135 3PX -0.00048 0.00507 -0.00266 -0.00583 0.00042 136 3PY 0.01230 -0.00484 0.00935 -0.00268 0.00013 137 3PZ 0.00647 0.00121 0.00899 -0.00233 0.00010 138 4XX -0.00001 -0.00011 0.00025 0.00044 -0.00003 139 4YY 0.00020 0.00017 -0.00027 -0.00025 -0.00011 140 4ZZ 0.00013 0.00002 0.00037 -0.00012 0.00017 141 4XY -0.00055 0.00023 -0.00017 -0.00061 -0.00017 142 4XZ -0.00011 0.00019 -0.00045 -0.00043 -0.00022 143 4YZ -0.00104 0.00029 -0.00082 0.00038 0.00013 144 14 H 1S 0.00026 -0.00015 -0.00282 -0.00113 -0.00072 145 2S -0.00408 -0.00323 -0.00435 0.00374 -0.00169 146 15 H 1S 0.00064 -0.00069 0.00670 0.00259 0.00113 147 2S -0.00374 -0.00039 0.00330 0.00431 0.00259 148 16 C 1S -0.00158 -0.00117 -0.00181 0.00067 0.00057 149 2S 0.00600 0.00093 0.00563 -0.00123 -0.00098 150 2PX 0.01740 -0.00523 0.00365 -0.01495 -0.00081 151 2PY -0.00717 0.00145 0.00155 0.00599 0.00036 152 2PZ 0.00618 -0.00553 0.00606 0.00566 0.00043 153 3S 0.00526 0.00541 0.00367 -0.00125 -0.00146 154 3PX 0.00968 -0.00099 0.00209 -0.00983 -0.00108 155 3PY -0.00125 -0.00135 -0.00126 0.00394 0.00051 156 3PZ 0.00081 -0.00039 0.00237 0.00521 0.00027 157 4XX -0.00164 0.00014 -0.00108 0.00098 0.00029 158 4YY 0.00013 -0.00013 0.00005 -0.00024 -0.00012 159 4ZZ 0.00103 -0.00038 0.00044 -0.00058 -0.00001 160 4XY 0.00012 -0.00011 0.00010 0.00034 -0.00002 161 4XZ 0.00036 0.00019 0.00043 -0.00036 -0.00025 162 4YZ -0.00044 0.00009 -0.00001 0.00004 0.00001 163 17 H 1S 0.00049 -0.00026 0.00392 0.00178 -0.00048 164 2S -0.00207 -0.00198 0.00356 -0.00076 -0.00041 165 18 C 1S -0.00349 0.00179 -0.00058 0.00012 0.00003 166 2S -0.00006 -0.00035 -0.00033 0.00175 -0.00025 167 2PX 0.00856 0.00460 0.00696 -0.01034 -0.00324 168 2PY -0.01235 0.00713 -0.00052 0.00330 0.00021 169 2PZ -0.02246 0.00268 -0.01115 0.01953 0.00344 170 3S 0.00875 -0.00024 0.00220 -0.00240 0.00011 171 3PX 0.01254 0.00146 0.00761 -0.01070 -0.00267 172 3PY -0.01051 0.00356 -0.00230 0.00448 0.00026 173 3PZ -0.01213 0.00195 -0.00698 0.00911 0.00288 174 4XX 0.00006 0.00015 -0.00008 -0.00048 -0.00001 175 4YY 0.00026 -0.00022 0.00031 -0.00010 -0.00004 176 4ZZ -0.00028 0.00000 0.00005 0.00038 0.00000 177 4XY -0.00078 0.00016 -0.00069 0.00063 0.00006 178 4XZ 0.00006 0.00020 0.00018 0.00004 -0.00007 179 4YZ 0.00003 0.00029 0.00003 0.00003 0.00000 180 19 H 1S 0.00182 -0.00066 0.00245 -0.00221 -0.00022 181 2S 0.00505 -0.00141 0.00405 -0.00454 -0.00039 182 20 C 1S 0.00388 -0.00155 0.00137 0.00324 -0.00072 183 2S -0.00965 0.00923 -0.00999 -0.00500 0.00069 184 2PX -0.00579 0.00139 -0.02081 0.00652 0.00499 185 2PY -0.00777 -0.00453 -0.00169 0.00256 -0.00018 186 2PZ -0.00871 0.00455 -0.01379 -0.00212 -0.00423 187 3S 0.00326 0.01673 -0.00367 -0.02074 0.00060 188 3PX -0.00164 -0.00538 -0.00850 0.01175 0.00304 189 3PY 0.00059 -0.00374 0.00422 -0.00168 -0.00101 190 3PZ -0.00179 0.00144 -0.00399 0.00002 -0.00295 191 4XX 0.00045 -0.00116 0.00033 0.00153 0.00018 192 4YY 0.00066 0.00048 -0.00030 -0.00089 -0.00015 193 4ZZ -0.00046 0.00012 0.00013 0.00001 0.00010 194 4XY -0.00067 0.00026 -0.00047 -0.00005 0.00005 195 4XZ 0.00073 0.00058 0.00073 -0.00108 -0.00031 196 4YZ -0.00040 -0.00008 -0.00050 0.00038 -0.00005 197 21 H 1S 0.00175 0.00629 -0.00521 -0.00466 -0.00024 198 2S 0.00171 -0.00546 0.00142 0.00173 -0.00174 199 22 C 1S 0.00498 -0.00131 0.00061 -0.00138 0.00024 200 2S 0.00632 -0.00279 0.00702 -0.00232 -0.00090 201 2PX 0.01329 0.00193 0.01778 -0.01256 -0.00132 202 2PY 0.00835 -0.00609 -0.00295 -0.00112 0.00028 203 2PZ -0.01097 -0.00278 0.00015 0.00713 0.00047 204 3S -0.00850 -0.00636 -0.00088 0.01482 0.00038 205 3PX 0.00350 0.00125 0.00620 -0.00165 -0.00072 206 3PY -0.00318 0.00040 -0.00441 0.00012 0.00041 207 3PZ -0.01050 -0.00531 -0.00505 0.01196 0.00107 208 4XX -0.00048 0.00024 -0.00033 0.00002 0.00023 209 4YY 0.00062 -0.00009 -0.00004 -0.00001 -0.00006 210 4ZZ -0.00021 0.00006 -0.00013 0.00004 -0.00018 211 4XY 0.00024 0.00006 -0.00003 -0.00036 -0.00019 212 4XZ -0.00008 0.00009 0.00006 -0.00002 -0.00013 213 4YZ -0.00095 0.00008 -0.00078 0.00091 0.00019 214 23 H 1S -0.00346 0.00168 -0.00406 0.00239 -0.00018 215 2S -0.00722 0.00232 -0.00711 0.00421 0.00005 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00070 0.00175 13 4XY 0.00005 0.00041 0.00399 14 4XZ -0.00055 0.00030 0.00030 0.00058 15 4YZ -0.00005 0.00019 0.00133 -0.00020 0.00308 16 2 C 1S 0.00102 -0.00038 0.00616 -0.00314 0.00441 17 2S -0.00259 -0.00066 -0.01145 0.00548 -0.00839 18 2PX -0.00115 -0.00048 -0.00962 0.00265 -0.01350 19 2PY 0.01302 -0.00147 0.00448 -0.00533 0.00320 20 2PZ -0.00256 -0.00968 -0.01227 -0.00499 0.00092 21 3S -0.00718 0.00110 -0.02904 0.00488 -0.01823 22 3PX -0.00023 0.00265 -0.00486 0.00182 -0.00918 23 3PY 0.00239 0.00105 -0.00057 -0.00105 -0.00088 24 3PZ -0.00309 -0.00352 -0.00827 -0.00290 0.00295 25 4XX -0.00028 -0.00012 0.00005 0.00000 0.00028 26 4YY 0.00072 -0.00025 0.00030 -0.00026 0.00018 27 4ZZ -0.00019 0.00021 0.00047 0.00011 0.00015 28 4XY 0.00008 0.00050 0.00044 0.00006 -0.00016 29 4XZ -0.00038 0.00010 0.00003 0.00047 -0.00031 30 4YZ -0.00014 0.00038 0.00012 0.00016 0.00034 31 3 C 1S -0.00186 0.00066 0.00031 0.00053 -0.00045 32 2S 0.00381 -0.00133 -0.00072 -0.00124 0.00067 33 2PX 0.00199 0.00240 0.00100 0.00128 -0.00593 34 2PY -0.00970 0.00135 0.00199 0.00118 0.00267 35 2PZ -0.00013 -0.00262 -0.00157 -0.00100 0.00411 36 3S 0.00455 -0.00335 0.00693 -0.00256 0.00723 37 3PX 0.00080 0.00154 0.00067 0.00083 -0.00452 38 3PY -0.00470 0.00024 -0.00549 0.00067 -0.00238 39 3PZ -0.00098 -0.00159 -0.00086 -0.00041 0.00344 40 4XX -0.00017 0.00008 0.00015 0.00008 -0.00020 41 4YY 0.00012 -0.00004 -0.00025 0.00010 -0.00017 42 4ZZ -0.00027 0.00007 -0.00002 0.00002 0.00012 43 4XY 0.00000 -0.00001 0.00032 -0.00009 0.00054 44 4XZ -0.00013 0.00001 -0.00001 -0.00003 0.00016 45 4YZ 0.00013 0.00034 0.00047 0.00022 -0.00014 46 4 C 1S -0.00033 -0.00057 0.00000 0.00011 0.00019 47 2S -0.00019 0.00068 -0.00005 0.00003 -0.00012 48 2PX 0.00052 -0.00073 -0.00175 -0.00036 -0.00235 49 2PY 0.00149 0.00007 -0.00017 -0.00019 0.00067 50 2PZ -0.00074 0.00025 -0.00253 -0.00002 0.00075 51 3S -0.00084 0.00168 -0.00047 0.00076 -0.00128 52 3PX -0.00015 -0.00038 -0.00307 -0.00011 -0.00244 53 3PY -0.00127 -0.00072 0.00008 0.00007 0.00086 54 3PZ -0.00034 -0.00004 -0.00229 0.00008 -0.00132 55 4XX -0.00031 -0.00027 0.00014 -0.00004 0.00004 56 4YY 0.00059 -0.00018 -0.00001 -0.00011 -0.00006 57 4ZZ -0.00018 0.00027 -0.00021 0.00008 0.00014 58 4XY 0.00001 0.00021 -0.00021 0.00003 0.00039 59 4XZ -0.00011 0.00008 -0.00003 0.00001 -0.00002 60 4YZ 0.00006 -0.00014 0.00039 0.00002 -0.00059 61 5 C 1S -0.00171 0.00078 0.00007 0.00051 -0.00016 62 2S 0.00375 -0.00153 -0.00020 -0.00119 0.00034 63 2PX -0.00081 -0.00473 0.00396 -0.00077 -0.00613 64 2PY -0.00901 0.00241 -0.00166 0.00149 -0.00132 65 2PZ -0.00073 0.00727 -0.00656 0.00142 0.00633 66 3S 0.00423 -0.00440 -0.00752 -0.00251 -0.00452 67 3PX 0.00036 -0.00316 0.00281 -0.00050 -0.00448 68 3PY -0.00325 0.00204 0.00494 0.00099 0.00429 69 3PZ 0.00009 0.00483 -0.00546 0.00075 0.00448 70 4XX -0.00028 0.00009 -0.00015 0.00003 0.00004 71 4YY 0.00007 0.00001 0.00024 0.00013 0.00019 72 4ZZ -0.00017 0.00002 0.00000 0.00002 -0.00014 73 4XY -0.00005 0.00016 0.00034 0.00006 0.00051 74 4XZ -0.00012 0.00002 0.00000 0.00002 -0.00009 75 4YZ -0.00007 -0.00031 0.00059 -0.00004 -0.00001 76 6 C 1S 0.00072 -0.00143 -0.00646 -0.00363 -0.00457 77 2S -0.00218 0.00156 0.01269 0.00648 0.00887 78 2PX 0.00119 -0.00320 -0.00921 -0.00193 -0.01243 79 2PY 0.01245 -0.00403 -0.00642 -0.00646 -0.00399 80 2PZ 0.00156 0.00816 -0.01353 0.00097 -0.00155 81 3S -0.00454 0.00763 0.02707 0.00678 0.02058 82 3PX 0.00123 -0.00510 -0.00429 -0.00131 -0.00744 83 3PY 0.00171 0.00043 0.00004 -0.00153 0.00022 84 3PZ 0.00118 0.00368 -0.00744 0.00073 0.00063 85 4XX -0.00037 0.00006 -0.00012 0.00018 -0.00021 86 4YY 0.00057 -0.00031 -0.00030 -0.00023 -0.00019 87 4ZZ -0.00014 -0.00002 -0.00034 -0.00007 -0.00005 88 4XY 0.00007 -0.00058 0.00058 -0.00005 -0.00015 89 4XZ -0.00046 0.00004 0.00015 0.00041 0.00013 90 4YZ 0.00001 0.00000 -0.00025 -0.00002 0.00063 91 7 H 1S -0.00366 0.00529 0.00326 0.00554 -0.00078 92 2S -0.00283 0.00593 0.00818 0.00383 0.00403 93 8 H 1S -0.00238 -0.00005 -0.00076 -0.00023 0.00039 94 2S -0.00297 0.00016 -0.00235 0.00010 -0.00064 95 9 H 1S -0.00227 0.00050 0.00084 0.00031 0.00019 96 2S -0.00287 0.00097 0.00294 0.00078 0.00120 97 10 H 1S -0.00409 0.00333 -0.00171 0.00408 -0.00140 98 2S -0.00358 0.00300 -0.00728 0.00228 -0.00557 99 11 O 1S -0.00037 0.00009 0.00001 -0.00004 -0.00003 100 2S 0.00117 -0.00009 -0.00011 -0.00006 0.00016 101 2PX -0.00080 0.00163 -0.00172 0.00025 0.00396 102 2PY -0.00251 -0.00055 0.00063 0.00042 -0.00086 103 2PZ 0.00093 -0.00158 0.00345 -0.00021 -0.00476 104 3S 0.00210 -0.00001 0.00021 -0.00024 -0.00032 105 3PX -0.00062 0.00127 -0.00099 0.00021 0.00339 106 3PY -0.00175 -0.00036 0.00033 0.00032 -0.00055 107 3PZ 0.00078 -0.00119 0.00293 -0.00016 -0.00357 108 4XX -0.00008 -0.00006 0.00002 0.00001 0.00000 109 4YY 0.00005 0.00005 -0.00004 -0.00001 0.00006 110 4ZZ -0.00005 -0.00001 -0.00003 0.00001 0.00002 111 4XY 0.00002 -0.00004 0.00011 0.00000 -0.00012 112 4XZ -0.00006 0.00002 -0.00003 0.00001 0.00004 113 4YZ -0.00002 0.00006 -0.00009 0.00001 0.00018 114 12 O 1S -0.01313 0.00484 0.00186 0.00151 -0.00129 115 2S 0.02427 -0.01075 -0.00389 -0.00334 0.00263 116 2PX -0.00584 -0.00077 -0.04610 -0.00277 -0.01104 117 2PY 0.00717 -0.01850 -0.00617 -0.00391 0.00315 118 2PZ 0.00382 -0.00527 -0.01140 0.00290 -0.03894 119 3S 0.02861 -0.00834 -0.00265 -0.00359 0.00196 120 3PX -0.00394 -0.00099 -0.03299 -0.00201 -0.00848 121 3PY 0.00361 -0.00959 -0.00357 -0.00230 0.00160 122 3PZ 0.00258 -0.00345 -0.00876 0.00196 -0.02730 123 4XX -0.00062 0.00050 0.00031 0.00007 -0.00001 124 4YY -0.00004 -0.00120 -0.00047 -0.00010 0.00031 125 4ZZ -0.00050 0.00050 0.00001 0.00009 -0.00028 126 4XY -0.00031 0.00014 -0.00168 -0.00012 -0.00003 127 4XZ -0.00025 0.00014 -0.00011 0.00004 0.00014 128 4YZ 0.00023 -0.00030 -0.00004 0.00018 -0.00172 129 13 C 1S -0.00016 -0.00013 -0.00029 0.00014 0.00031 130 2S 0.00020 0.00056 0.00075 -0.00007 -0.00101 131 2PX 0.00007 -0.00013 0.00021 -0.00131 -0.00052 132 2PY 0.00045 -0.00046 -0.00042 0.00068 -0.00111 133 2PZ -0.00038 -0.00138 -0.00093 -0.00022 0.00054 134 3S -0.00073 0.00039 0.00217 0.00022 -0.00106 135 3PX 0.00033 -0.00083 -0.00034 -0.00114 -0.00031 136 3PY 0.00033 -0.00067 -0.00123 0.00008 -0.00091 137 3PZ 0.00036 -0.00104 0.00082 0.00007 -0.00184 138 4XX 0.00000 -0.00001 0.00000 -0.00001 -0.00005 139 4YY 0.00002 0.00010 0.00008 0.00004 -0.00006 140 4ZZ -0.00005 -0.00010 -0.00010 -0.00001 0.00008 141 4XY 0.00007 0.00012 0.00011 0.00010 -0.00018 142 4XZ 0.00005 0.00016 0.00016 0.00002 -0.00018 143 4YZ -0.00006 -0.00006 -0.00008 -0.00012 0.00020 144 14 H 1S 0.00011 0.00042 0.00026 -0.00059 -0.00023 145 2S -0.00015 0.00207 -0.00072 0.00003 0.00145 146 15 H 1S -0.00039 -0.00092 -0.00080 0.00013 0.00076 147 2S -0.00076 -0.00160 -0.00217 -0.00052 0.00263 148 16 C 1S 0.00008 -0.00023 -0.00029 -0.00028 0.00058 149 2S 0.00019 0.00075 0.00059 0.00067 -0.00129 150 2PX 0.00040 0.00078 0.00095 0.00160 -0.00261 151 2PY -0.00025 -0.00058 -0.00068 -0.00070 0.00117 152 2PZ 0.00029 -0.00058 -0.00043 -0.00072 0.00161 153 3S 0.00080 0.00052 0.00092 0.00056 -0.00228 154 3PX 0.00015 0.00120 0.00134 0.00182 -0.00312 155 3PY -0.00093 0.00055 -0.00002 0.00026 0.00120 156 3PZ 0.00007 -0.00010 -0.00020 -0.00063 0.00200 157 4XX -0.00011 -0.00012 -0.00008 -0.00011 0.00033 158 4YY 0.00003 0.00007 0.00005 0.00002 -0.00006 159 4ZZ -0.00002 0.00002 0.00000 0.00005 -0.00008 160 4XY -0.00005 0.00001 0.00000 0.00002 -0.00001 161 4XZ 0.00009 0.00011 0.00007 0.00005 -0.00028 162 4YZ 0.00001 -0.00003 -0.00002 -0.00005 0.00006 163 17 H 1S 0.00012 0.00003 -0.00005 -0.00012 -0.00001 164 2S 0.00054 -0.00067 -0.00007 -0.00063 -0.00041 165 18 C 1S 0.00005 0.00010 0.00006 0.00006 0.00005 166 2S -0.00009 -0.00013 -0.00002 -0.00020 -0.00017 167 2PX 0.00076 0.00170 0.00108 0.00106 -0.00370 168 2PY 0.00022 0.00018 0.00005 -0.00002 0.00037 169 2PZ -0.00129 -0.00161 -0.00124 -0.00157 0.00414 170 3S -0.00066 0.00035 -0.00017 0.00054 -0.00091 171 3PX 0.00046 0.00169 0.00072 0.00134 -0.00331 172 3PY 0.00020 -0.00018 0.00020 -0.00035 0.00076 173 3PZ -0.00120 -0.00114 -0.00087 -0.00093 0.00323 174 4XX 0.00001 0.00004 0.00004 0.00006 -0.00006 175 4YY 0.00002 -0.00001 -0.00002 0.00000 -0.00003 176 4ZZ 0.00002 0.00000 0.00001 -0.00001 0.00006 177 4XY -0.00005 -0.00002 -0.00005 0.00000 0.00000 178 4XZ 0.00002 0.00005 0.00003 0.00003 -0.00007 179 4YZ -0.00001 -0.00003 0.00000 -0.00009 0.00010 180 19 H 1S 0.00031 0.00011 0.00018 0.00028 -0.00030 181 2S 0.00025 0.00039 0.00017 0.00061 -0.00066 182 20 C 1S -0.00005 -0.00006 0.00032 0.00062 -0.00055 183 2S -0.00011 0.00028 -0.00044 -0.00118 0.00090 184 2PX -0.00236 -0.00253 -0.00246 -0.00309 0.00507 185 2PY -0.00016 0.00022 0.00022 0.00033 0.00076 186 2PZ 0.00095 0.00263 0.00248 0.00156 -0.00349 187 3S 0.00008 -0.00093 -0.00272 -0.00185 0.00094 188 3PX -0.00113 -0.00222 -0.00126 -0.00220 0.00259 189 3PY 0.00117 -0.00014 0.00186 0.00025 -0.00046 190 3PZ 0.00074 0.00149 -0.00033 0.00119 -0.00350 191 4XX -0.00009 -0.00012 -0.00014 0.00006 -0.00004 192 4YY 0.00005 0.00009 0.00008 -0.00002 -0.00008 193 4ZZ -0.00006 0.00001 0.00002 0.00000 0.00019 194 4XY 0.00002 -0.00004 -0.00007 -0.00007 0.00007 195 4XZ 0.00012 0.00011 0.00014 -0.00001 -0.00012 196 4YZ -0.00004 0.00005 0.00004 0.00005 -0.00005 197 21 H 1S 0.00019 0.00026 0.00030 -0.00060 -0.00031 198 2S 0.00173 0.00074 0.00487 0.00043 -0.00126 199 22 C 1S -0.00013 -0.00012 -0.00013 0.00007 0.00020 200 2S 0.00042 0.00003 -0.00005 0.00021 -0.00080 201 2PX 0.00088 0.00046 0.00062 -0.00007 -0.00039 202 2PY -0.00056 -0.00033 -0.00013 -0.00026 0.00029 203 2PZ 0.00018 0.00021 -0.00019 0.00106 -0.00109 204 3S -0.00004 -0.00058 -0.00051 -0.00043 -0.00025 205 3PX 0.00026 0.00031 0.00038 -0.00034 0.00013 206 3PY -0.00039 -0.00006 0.00027 -0.00039 0.00134 207 3PZ -0.00024 -0.00033 -0.00014 0.00041 -0.00053 208 4XX -0.00007 -0.00010 -0.00013 -0.00012 0.00024 209 4YY 0.00001 -0.00001 0.00001 -0.00002 -0.00006 210 4ZZ 0.00006 0.00011 0.00011 0.00010 -0.00016 211 4XY 0.00004 0.00009 0.00007 0.00006 -0.00016 212 4XZ 0.00005 0.00005 0.00001 0.00002 -0.00013 213 4YZ -0.00010 -0.00009 -0.00007 -0.00008 0.00026 214 23 H 1S -0.00006 -0.00004 -0.00008 -0.00021 0.00020 215 2S -0.00026 0.00008 0.00031 -0.00028 0.00078 16 17 18 19 20 16 2 C 1S 2.05570 17 2S -0.05925 0.31848 18 2PX -0.00145 0.00602 0.36792 19 2PY 0.00313 0.00003 -0.00064 0.42070 20 2PZ 0.00509 -0.01186 0.04034 0.01215 0.37980 21 3S -0.23487 0.34193 0.02015 -0.08049 0.05802 22 3PX -0.00487 -0.00053 0.20171 -0.00184 -0.02939 23 3PY -0.00427 -0.00181 0.01374 0.12904 -0.01197 24 3PZ -0.01642 0.00749 -0.03534 -0.01923 0.20401 25 4XX -0.01342 -0.00942 0.00694 -0.00696 0.00255 26 4YY -0.01639 -0.00198 -0.00184 0.01326 -0.00063 27 4ZZ -0.01493 -0.00559 -0.00818 -0.01015 -0.00506 28 4XY 0.00011 -0.00025 -0.00529 0.00320 -0.01098 29 4XZ -0.00417 0.00847 0.00179 -0.00834 -0.00361 30 4YZ -0.00260 0.00512 -0.01088 -0.00333 -0.00928 31 3 C 1S 0.01663 -0.03553 0.00953 -0.07731 -0.00964 32 2S -0.03553 0.06349 -0.01870 0.15687 0.01634 33 2PX 0.00954 -0.01872 0.12647 0.01469 -0.09034 34 2PY 0.07730 -0.15687 -0.01473 -0.31983 0.01355 35 2PZ -0.00965 0.01634 -0.09035 -0.01355 0.09995 36 3S 0.03073 -0.01014 -0.05251 0.13513 0.04786 37 3PX 0.01309 -0.01712 0.07924 0.01032 -0.06046 38 3PY -0.00315 -0.01427 -0.00253 -0.11217 0.03019 39 3PZ 0.00212 0.00543 -0.06693 -0.02380 0.06420 40 4XX 0.00280 -0.00612 0.00339 -0.00892 -0.00297 41 4YY -0.00643 0.01084 -0.00022 0.00632 -0.00017 42 4ZZ 0.00232 -0.00554 -0.00072 -0.00970 -0.00020 43 4XY 0.00037 -0.00087 -0.01258 -0.00226 0.00001 44 4XZ 0.00067 -0.00140 -0.00142 -0.00213 0.00133 45 4YZ -0.00047 0.00069 0.00004 -0.00074 -0.01332 46 4 C 1S -0.00341 0.00781 0.00169 0.01402 0.00455 47 2S 0.00908 -0.01887 -0.00918 -0.03691 -0.00798 48 2PX -0.00899 0.02203 0.01368 0.03562 0.01232 49 2PY -0.00946 0.02430 0.00258 0.03579 0.01033 50 2PZ -0.00730 0.01539 -0.01198 0.00715 0.01887 51 3S -0.00324 -0.01172 -0.00910 -0.05737 -0.03945 52 3PX -0.00024 0.00576 0.02120 0.00859 0.01715 53 3PY 0.01099 -0.01205 -0.01274 -0.02033 0.00726 54 3PZ -0.00338 0.00789 0.00667 0.00114 0.01117 55 4XX 0.00038 -0.00114 -0.00573 -0.00500 0.00420 56 4YY -0.00186 0.00380 0.00199 0.00970 -0.00013 57 4ZZ 0.00066 -0.00133 0.00240 -0.00135 -0.00262 58 4XY -0.00031 0.00072 -0.00100 0.00199 0.00157 59 4XZ 0.00053 -0.00124 0.00128 -0.00118 -0.00100 60 4YZ 0.00045 -0.00067 0.00593 0.00267 -0.00411 61 5 C 1S -0.00069 0.00077 0.00555 0.00244 -0.00019 62 2S 0.00021 -0.00157 -0.01295 -0.00579 0.00136 63 2PX -0.00316 0.00830 -0.00043 0.00711 0.01692 64 2PY -0.00158 0.00249 0.00595 0.00155 0.00728 65 2PZ -0.00066 0.00269 0.03301 0.01354 -0.02480 66 3S 0.00733 0.00254 -0.03114 -0.00702 0.00479 67 3PX -0.00679 0.00921 -0.00477 0.00347 0.00891 68 3PY -0.00348 -0.00163 -0.00503 0.00786 0.00252 69 3PZ -0.00313 0.00379 0.02446 0.01004 -0.01980 70 4XX -0.00011 -0.00006 -0.00065 -0.00096 0.00097 71 4YY 0.00010 -0.00001 -0.00081 0.00079 -0.00006 72 4ZZ -0.00011 -0.00011 0.00124 0.00014 -0.00087 73 4XY 0.00050 -0.00116 -0.00098 0.00208 -0.00181 74 4XZ 0.00023 -0.00038 0.00080 -0.00036 -0.00022 75 4YZ 0.00034 -0.00083 -0.00133 0.00110 -0.00089 76 6 C 1S -0.00564 0.01174 0.01769 -0.00621 0.01187 77 2S 0.01231 -0.02527 -0.04103 0.01337 -0.02701 78 2PX -0.01708 0.03726 0.03870 -0.02442 0.04430 79 2PY -0.00730 0.01625 0.02376 -0.01525 0.01907 80 2PZ -0.01143 0.02602 0.05047 -0.01122 0.01410 81 3S 0.01895 -0.05252 -0.10665 0.03210 -0.07043 82 3PX -0.00570 0.01792 0.02462 -0.00840 0.03456 83 3PY -0.01124 0.01030 0.03863 -0.01389 0.02527 84 3PZ -0.00317 0.01097 0.03511 0.00050 0.00556 85 4XX -0.00107 0.00200 0.00238 -0.00215 0.00510 86 4YY 0.00030 -0.00038 -0.00286 0.00048 -0.00135 87 4ZZ -0.00042 0.00072 0.00402 -0.00043 -0.00092 88 4XY 0.00061 -0.00121 -0.00264 0.00036 -0.00049 89 4XZ -0.00054 0.00098 0.00430 -0.00101 0.00141 90 4YZ 0.00064 -0.00116 -0.00031 0.00090 -0.00230 91 7 H 1S -0.06124 0.11770 -0.12229 -0.13331 -0.19796 92 2S -0.01187 0.02691 -0.10880 -0.09887 -0.16589 93 8 H 1S 0.01197 -0.02568 0.00897 -0.03919 0.01495 94 2S 0.01510 -0.02813 0.02642 -0.06258 0.02567 95 9 H 1S 0.00094 -0.00128 0.00183 0.00861 -0.00420 96 2S 0.00687 -0.01143 -0.00042 0.00559 -0.01314 97 10 H 1S -0.00676 0.01375 0.02259 -0.00859 0.01593 98 2S -0.01486 0.02719 0.05707 -0.02511 0.03574 99 11 O 1S 0.00112 -0.00269 -0.00134 -0.00581 -0.00050 100 2S -0.00244 0.00561 0.00155 0.01227 0.00035 101 2PX 0.00875 -0.01347 -0.01939 -0.04402 0.01402 102 2PY 0.00730 -0.01951 0.00015 -0.03258 -0.00568 103 2PZ 0.00893 -0.01485 0.04297 -0.00419 -0.02967 104 3S -0.00776 0.01514 0.01519 0.04220 0.00506 105 3PX 0.00629 -0.01109 -0.02015 -0.03630 0.00811 106 3PY 0.00507 -0.01375 -0.00265 -0.02807 -0.00590 107 3PZ 0.00720 -0.01269 0.03289 -0.00289 -0.02553 108 4XX 0.00016 -0.00068 -0.00101 -0.00181 -0.00015 109 4YY 0.00018 -0.00001 -0.00067 -0.00068 0.00004 110 4ZZ 0.00014 -0.00062 -0.00011 -0.00110 -0.00069 111 4XY 0.00005 -0.00014 0.00073 0.00054 -0.00089 112 4XZ 0.00019 -0.00035 -0.00026 -0.00081 0.00026 113 4YZ -0.00012 0.00013 -0.00159 -0.00025 0.00090 114 12 O 1S -0.00282 0.00538 0.00269 -0.01047 0.00110 115 2S 0.00573 -0.01244 -0.00991 0.02306 -0.00482 116 2PX -0.02875 0.04842 0.03560 -0.06771 0.06075 117 2PY 0.01286 -0.02094 -0.03201 0.03673 -0.01486 118 2PZ -0.01870 0.03915 0.05630 -0.03709 -0.01522 119 3S 0.01054 -0.00576 0.00904 0.06020 0.00909 120 3PX -0.02226 0.04014 0.02835 -0.05880 0.05468 121 3PY 0.00754 -0.00936 -0.01420 0.03124 -0.00269 122 3PZ -0.01415 0.03116 0.05524 -0.03008 -0.01596 123 4XX -0.00073 0.00007 -0.00144 -0.00219 0.00019 124 4YY -0.00002 -0.00077 -0.00027 -0.00142 -0.00038 125 4ZZ -0.00080 -0.00001 -0.00054 -0.00128 -0.00166 126 4XY 0.00012 -0.00047 -0.00192 0.00084 -0.00157 127 4XZ -0.00003 0.00022 -0.00008 -0.00114 -0.00063 128 4YZ 0.00014 0.00014 -0.00204 0.00025 -0.00108 129 13 C 1S -0.00249 0.00412 -0.00644 0.00119 0.00897 130 2S 0.00450 -0.01054 0.01936 -0.00279 -0.02617 131 2PX 0.00323 -0.00794 0.00634 0.00064 -0.01441 132 2PY 0.00092 0.00548 0.01018 -0.00362 0.00479 133 2PZ -0.00610 0.01412 -0.02265 0.00489 0.02854 134 3S 0.00837 -0.01590 0.01499 -0.02179 -0.02515 135 3PX 0.00299 -0.00316 -0.00044 0.01578 0.00255 136 3PY 0.00112 0.00344 0.00945 -0.00223 0.01221 137 3PZ -0.00300 0.00400 0.01010 0.00988 -0.00551 138 4XX -0.00038 0.00042 0.00076 -0.00002 -0.00085 139 4YY 0.00016 -0.00069 0.00211 0.00003 -0.00291 140 4ZZ -0.00054 0.00051 -0.00273 -0.00116 0.00379 141 4XY 0.00015 -0.00035 0.00275 -0.00001 -0.00375 142 4XZ 0.00088 -0.00179 0.00432 -0.00033 -0.00582 143 4YZ -0.00027 -0.00013 -0.00295 0.00032 0.00285 144 14 H 1S 0.00274 -0.00604 0.01117 0.00133 -0.01883 145 2S 0.00137 -0.00403 0.00732 -0.00679 -0.02273 146 15 H 1S -0.00434 0.00904 -0.02162 -0.00140 0.02960 147 2S -0.00624 0.01437 -0.05337 -0.00331 0.06454 148 16 C 1S -0.00138 0.00253 -0.00948 0.00180 0.00909 149 2S 0.00437 -0.00366 0.02428 -0.00626 -0.02179 150 2PX 0.00315 -0.00497 0.02520 -0.01756 -0.02282 151 2PY -0.00497 0.00682 -0.01735 0.01273 0.01634 152 2PZ -0.00052 0.00329 -0.01188 0.01603 0.00966 153 3S -0.00204 -0.00498 0.02384 0.00561 -0.03619 154 3PX 0.00196 -0.00329 0.03415 -0.02262 -0.04063 155 3PY 0.00255 0.00104 -0.00746 -0.01962 0.00690 156 3PZ -0.00021 0.00214 -0.01414 0.01360 0.00862 157 4XX -0.00061 0.00105 -0.00574 -0.00133 0.00424 158 4YY 0.00000 -0.00032 0.00179 0.00057 -0.00177 159 4ZZ 0.00029 -0.00014 0.00093 -0.00060 0.00025 160 4XY 0.00031 -0.00029 0.00060 -0.00101 -0.00046 161 4XZ 0.00050 -0.00081 0.00514 0.00091 -0.00443 162 4YZ -0.00040 0.00049 -0.00108 0.00134 0.00110 163 17 H 1S -0.00110 0.00190 0.00345 0.00941 -0.00332 164 2S -0.00272 0.00247 0.00407 0.02681 0.00271 165 18 C 1S -0.00065 0.00016 -0.00212 0.00050 0.00103 166 2S 0.00087 -0.00050 0.00557 0.00086 -0.00422 167 2PX 0.00838 -0.01598 0.06594 0.00321 -0.04621 168 2PY -0.00160 0.00077 -0.00744 0.00036 0.00371 169 2PZ -0.00802 0.01637 -0.06822 -0.00706 0.04568 170 3S 0.00403 0.00222 0.01989 -0.01251 -0.00972 171 3PX 0.00828 -0.01167 0.06370 -0.00182 -0.04066 172 3PY -0.00290 0.00109 -0.01666 0.00366 0.00389 173 3PZ -0.00469 0.01116 -0.05171 -0.01245 0.03487 174 4XX -0.00008 -0.00003 0.00023 -0.00097 -0.00056 175 4YY -0.00008 0.00007 0.00072 0.00053 -0.00006 176 4ZZ -0.00022 0.00024 -0.00043 0.00044 -0.00012 177 4XY -0.00031 0.00080 -0.00067 -0.00068 0.00004 178 4XZ 0.00026 -0.00049 0.00187 -0.00021 -0.00133 179 4YZ 0.00020 -0.00046 -0.00069 0.00115 0.00076 180 19 H 1S 0.00034 -0.00080 0.00396 0.00080 -0.00263 181 2S 0.00157 -0.00211 0.01268 -0.00353 -0.00575 182 20 C 1S -0.00219 0.00203 0.00550 -0.00058 -0.00731 183 2S 0.00171 -0.01398 -0.00684 0.00216 0.01153 184 2PX -0.00623 0.00576 -0.09398 -0.01781 0.08417 185 2PY -0.00161 -0.00147 -0.01400 -0.01100 0.01056 186 2PZ 0.00549 -0.00900 0.07587 0.01523 -0.09385 187 3S 0.01600 -0.01073 0.00314 0.01240 0.01790 188 3PX 0.00175 -0.00448 -0.05778 -0.01568 0.06834 189 3PY 0.00381 0.00250 0.00801 0.01863 -0.00622 190 3PZ -0.00315 0.00128 0.05629 0.00852 -0.05214 191 4XX -0.00129 0.00225 -0.00174 -0.00209 0.00414 192 4YY 0.00043 -0.00208 0.00353 0.00136 -0.00324 193 4ZZ -0.00073 0.00042 -0.00380 -0.00071 0.00031 194 4XY -0.00010 0.00034 -0.00145 0.00104 0.00123 195 4XZ 0.00116 -0.00307 0.00573 0.00240 -0.00370 196 4YZ -0.00010 -0.00021 0.00087 -0.00149 -0.00138 197 21 H 1S 0.00398 -0.00763 0.01416 0.01225 -0.01427 198 2S 0.00633 -0.00763 0.02578 0.02882 -0.03792 199 22 C 1S -0.00144 0.00204 -0.00497 -0.00109 -0.00045 200 2S 0.00344 -0.00523 0.02040 0.00484 0.00009 201 2PX 0.00841 -0.01939 0.01889 0.01021 0.00010 202 2PY -0.00051 0.00239 -0.00523 -0.00224 -0.00198 203 2PZ -0.00666 0.01539 0.00176 -0.00986 -0.00746 204 3S -0.00475 -0.00232 -0.01648 -0.00697 0.01959 205 3PX 0.00385 -0.01481 0.00360 0.00363 -0.00094 206 3PY -0.00047 -0.00202 -0.01714 -0.00203 -0.00013 207 3PZ -0.00686 0.01175 -0.01415 -0.01546 0.00809 208 4XX -0.00048 0.00017 -0.00460 -0.00072 0.00457 209 4YY 0.00006 -0.00027 0.00185 0.00052 -0.00067 210 4ZZ -0.00002 -0.00003 0.00330 0.00034 -0.00339 211 4XY 0.00032 -0.00069 0.00322 0.00038 -0.00260 212 4XZ 0.00047 -0.00112 0.00314 0.00019 -0.00085 213 4YZ -0.00050 0.00061 -0.00407 -0.00096 0.00284 214 23 H 1S 0.00115 -0.00235 0.00183 0.00174 0.00329 215 2S 0.00003 -0.00301 -0.00835 -0.00291 0.00051 21 22 23 24 25 21 3S 0.55076 22 3PX 0.01593 0.12664 23 3PY 0.01134 0.01126 0.06783 24 3PZ 0.07121 -0.04359 -0.01222 0.13016 25 4XX -0.00827 0.00319 -0.00109 0.00064 0.00095 26 4YY -0.00616 -0.00122 0.00212 -0.00146 -0.00022 27 4ZZ -0.00366 -0.00361 -0.00275 -0.00119 0.00022 28 4XY -0.00170 -0.00106 0.00161 -0.00483 -0.00015 29 4XZ 0.00908 0.00097 -0.00240 -0.00178 -0.00012 30 4YZ 0.00632 -0.00448 -0.00137 -0.00268 -0.00037 31 3 C 1S 0.03072 0.01309 0.00314 0.00212 0.00280 32 2S -0.01014 -0.01711 0.01428 0.00543 -0.00612 33 2PX -0.05252 0.07924 0.00252 -0.06692 0.00339 34 2PY -0.13512 -0.01034 -0.11217 0.02380 0.00892 35 2PZ 0.04786 -0.06047 -0.03020 0.06420 -0.00297 36 3S -0.17858 -0.04615 -0.04963 0.01466 -0.00513 37 3PX -0.04614 0.04912 0.00377 -0.04640 0.00246 38 3PY 0.04964 -0.00377 -0.02297 0.02953 0.00212 39 3PZ 0.01466 -0.04640 -0.02953 0.04107 -0.00215 40 4XX -0.00513 0.00246 -0.00212 -0.00215 0.00044 41 4YY 0.01281 -0.00044 0.00328 0.00015 -0.00035 42 4ZZ -0.00402 -0.00003 -0.00266 0.00025 0.00025 43 4XY -0.00039 -0.00739 -0.00127 0.00220 -0.00015 44 4XZ -0.00254 -0.00123 -0.00166 0.00154 0.00002 45 4YZ -0.00015 0.00202 0.00061 -0.00763 -0.00007 46 4 C 1S -0.00946 -0.00355 0.00138 -0.00339 -0.00021 47 2S -0.00355 -0.00183 -0.01354 0.00363 0.00064 48 2PX 0.02400 0.01022 0.01499 0.00470 -0.00012 49 2PY 0.06831 -0.00004 0.04309 0.00459 -0.00020 50 2PZ 0.03571 0.00488 0.00465 0.01409 -0.00116 51 3S 0.01400 0.00800 -0.01649 -0.01071 0.00075 52 3PX 0.00532 0.01027 -0.00524 0.00664 0.00011 53 3PY -0.02353 -0.01113 -0.01084 0.00238 0.00035 54 3PZ 0.02169 0.00910 -0.00256 0.00672 -0.00059 55 4XX -0.00318 -0.00370 -0.00466 0.00288 -0.00005 56 4YY 0.00455 0.00080 0.00470 -0.00098 -0.00017 57 4ZZ -0.00335 0.00154 -0.00024 -0.00159 0.00008 58 4XY -0.00693 -0.00067 -0.00548 0.00086 -0.00015 59 4XZ -0.00256 0.00083 -0.00067 -0.00041 0.00008 60 4YZ -0.00723 0.00452 -0.00238 -0.00344 0.00020 61 5 C 1S 0.00005 0.00538 0.00049 0.00148 0.00016 62 2S 0.01045 -0.00990 0.00257 0.00006 -0.00054 63 2PX 0.00513 -0.00748 -0.00906 0.00140 0.00081 64 2PY 0.01115 0.00686 0.01068 0.00709 0.00101 65 2PZ -0.00755 0.01993 0.00706 -0.01608 -0.00089 66 3S 0.06265 -0.02598 0.03090 0.00043 -0.00160 67 3PX 0.01462 -0.00406 -0.00473 0.00255 0.00023 68 3PY -0.02824 -0.00094 -0.00213 0.00401 0.00070 69 3PZ 0.00444 0.01661 0.00815 -0.00988 -0.00038 70 4XX 0.00024 -0.00032 -0.00058 0.00081 -0.00002 71 4YY -0.00033 -0.00053 0.00034 0.00001 0.00001 72 4ZZ -0.00068 0.00070 0.00004 -0.00058 0.00007 73 4XY -0.00505 -0.00147 0.00126 -0.00146 0.00005 74 4XZ -0.00070 0.00038 -0.00025 -0.00022 0.00006 75 4YZ -0.00271 -0.00134 0.00079 -0.00089 0.00015 76 6 C 1S 0.02646 0.01054 -0.00462 0.00505 -0.00059 77 2S -0.06299 -0.02629 0.00455 -0.01302 0.00106 78 2PX 0.11910 0.03616 -0.03164 0.02779 -0.00199 79 2PY 0.03874 0.00959 -0.01208 0.00481 -0.00172 80 2PZ 0.06943 0.04214 -0.01554 0.00981 -0.00423 81 3S -0.15942 -0.05097 -0.00616 -0.02236 0.00107 82 3PX 0.04711 0.01253 -0.01607 0.01326 -0.00040 83 3PY 0.00139 0.02175 -0.01805 0.01121 0.00040 84 3PZ 0.01647 0.02133 -0.00627 -0.00106 -0.00182 85 4XX 0.00300 0.00084 -0.00079 0.00257 -0.00001 86 4YY 0.00011 -0.00158 -0.00040 -0.00086 -0.00016 87 4ZZ 0.00111 0.00240 0.00015 -0.00069 0.00016 88 4XY -0.00500 -0.00289 0.00040 -0.00130 0.00015 89 4XZ 0.00070 0.00204 0.00003 0.00039 0.00021 90 4YZ -0.00376 -0.00100 0.00114 -0.00144 0.00015 91 7 H 1S 0.11828 -0.04306 -0.03798 -0.07669 -0.00427 92 2S 0.00423 -0.03775 -0.02833 -0.06534 -0.00150 93 8 H 1S -0.04656 0.00112 -0.01778 0.01129 0.00126 94 2S -0.02070 0.01049 -0.01262 0.01514 0.00231 95 9 H 1S -0.00950 -0.00310 0.00480 -0.00616 0.00053 96 2S -0.04183 -0.00360 -0.00421 -0.01103 0.00103 97 10 H 1S 0.04550 0.02318 -0.01279 0.01315 -0.00100 98 2S 0.08774 0.04329 -0.00934 0.02387 -0.00053 99 11 O 1S -0.00206 0.00180 -0.00302 0.00215 0.00020 100 2S 0.01151 -0.00376 0.00952 -0.00319 -0.00040 101 2PX -0.11915 -0.00850 -0.10151 0.01075 0.00015 102 2PY -0.06341 -0.00109 -0.03501 -0.00674 0.00028 103 2PZ -0.07724 0.04438 -0.04145 -0.02306 0.00251 104 3S 0.01117 0.00308 0.01523 -0.00381 -0.00105 105 3PX -0.08488 -0.00975 -0.07286 0.00780 0.00005 106 3PY -0.03586 -0.00193 -0.02165 -0.00465 0.00037 107 3PZ -0.06077 0.03206 -0.02914 -0.01951 0.00202 108 4XX -0.00076 -0.00061 -0.00064 -0.00006 0.00002 109 4YY 0.00265 -0.00025 0.00100 0.00049 0.00004 110 4ZZ -0.00197 0.00010 -0.00102 -0.00043 0.00003 111 4XY 0.00452 0.00031 0.00377 -0.00054 0.00002 112 4XZ -0.00057 -0.00025 -0.00044 0.00026 0.00002 113 4YZ 0.00187 -0.00209 0.00124 0.00068 -0.00008 114 12 O 1S 0.00337 -0.00508 -0.00053 -0.00421 -0.00033 115 2S -0.02107 0.00521 -0.00472 0.00254 0.00069 116 2PX 0.28919 0.02728 0.03413 0.07584 0.00318 117 2PY -0.10735 -0.05635 -0.01946 -0.04540 -0.00060 118 2PZ 0.15039 0.04739 0.01668 -0.03849 -0.00509 119 3S -0.00501 0.02309 0.01138 0.01446 0.00045 120 3PX 0.21149 0.01927 0.01807 0.05878 0.00192 121 3PY -0.05571 -0.02998 -0.00654 -0.02249 -0.00055 122 3PZ 0.11143 0.04331 0.01124 -0.03032 -0.00307 123 4XX 0.00121 -0.00030 -0.00052 0.00084 -0.00006 124 4YY -0.00603 -0.00321 -0.00192 -0.00266 0.00014 125 4ZZ 0.00257 0.00062 0.00052 -0.00031 -0.00008 126 4XY 0.00854 -0.00023 0.00340 0.00166 0.00020 127 4XZ 0.00085 0.00001 -0.00016 0.00006 0.00004 128 4YZ 0.00306 -0.00070 0.00128 -0.00210 -0.00034 129 13 C 1S 0.00984 -0.00605 -0.00167 0.00794 -0.00047 130 2S -0.02012 0.01874 0.00556 -0.01783 0.00058 131 2PX -0.01280 0.01112 0.00422 -0.01176 -0.00013 132 2PY -0.04202 -0.01023 -0.02095 -0.01270 0.00098 133 2PZ 0.02886 -0.02985 -0.00885 0.02301 -0.00064 134 3S -0.01773 0.01453 -0.00248 -0.01287 0.00049 135 3PX -0.00640 0.00279 0.00718 -0.00140 0.00013 136 3PY -0.01403 -0.00430 -0.00883 -0.00174 0.00066 137 3PZ -0.00079 0.00128 0.00306 -0.00672 0.00104 138 4XX 0.00093 0.00016 -0.00040 -0.00039 -0.00007 139 4YY -0.00145 0.00193 0.00049 -0.00207 0.00004 140 4ZZ 0.00100 -0.00224 -0.00067 0.00243 0.00010 141 4XY 0.00051 0.00249 0.00041 -0.00297 -0.00009 142 4XZ -0.00284 0.00382 0.00058 -0.00407 0.00007 143 4YZ 0.00250 -0.00177 0.00122 0.00293 0.00005 144 14 H 1S -0.00997 0.01046 0.00294 -0.01267 -0.00019 145 2S -0.00350 0.00733 -0.00176 -0.01143 -0.00092 146 15 H 1S 0.01793 -0.02351 -0.00640 0.02236 -0.00009 147 2S 0.03230 -0.04529 -0.01117 0.04694 -0.00086 148 16 C 1S 0.00499 -0.00828 0.00116 0.00706 -0.00030 149 2S -0.02606 0.02023 -0.00858 -0.02279 0.00071 150 2PX -0.02359 0.01785 -0.00606 -0.03727 -0.00034 151 2PY 0.03919 -0.01729 0.01190 0.01643 -0.00050 152 2PZ -0.01840 -0.02272 0.00137 0.00766 0.00042 153 3S -0.03012 0.02537 -0.00051 -0.03114 0.00082 154 3PX -0.01035 0.02735 -0.00683 -0.04063 -0.00024 155 3PY 0.01258 -0.00766 -0.00961 0.00803 -0.00046 156 3PZ -0.01339 -0.01665 -0.00028 0.00951 0.00030 157 4XX 0.00341 -0.00381 -0.00158 0.00426 -0.00024 158 4YY -0.00018 0.00131 0.00144 -0.00149 0.00010 159 4ZZ -0.00081 0.00021 -0.00016 -0.00033 0.00007 160 4XY 0.00040 0.00032 -0.00032 -0.00002 0.00003 161 4XZ -0.00209 0.00373 0.00107 -0.00348 0.00016 162 4YZ 0.00129 -0.00051 0.00082 0.00073 0.00000 163 17 H 1S 0.00777 -0.00045 0.00771 -0.00427 0.00020 164 2S 0.01580 -0.00067 0.02242 0.00056 0.00048 165 18 C 1S 0.00336 0.00043 -0.00045 0.00299 -0.00022 166 2S -0.00405 0.00587 -0.00025 -0.00258 0.00033 167 2PX -0.03428 0.05451 0.01170 -0.04043 0.00326 168 2PY 0.01499 -0.00408 -0.00192 0.00938 -0.00019 169 2PZ 0.04233 -0.04380 -0.01988 0.05283 -0.00309 170 3S -0.00271 0.01079 -0.01093 -0.01191 -0.00025 171 3PX -0.02514 0.04503 0.00702 -0.03912 0.00215 172 3PY 0.00927 -0.00868 0.00146 0.00946 -0.00016 173 3PZ 0.03001 -0.03637 -0.01623 0.03656 -0.00208 174 4XX -0.00038 0.00066 -0.00048 -0.00080 -0.00001 175 4YY 0.00034 0.00006 0.00066 -0.00041 0.00005 176 4ZZ -0.00003 -0.00059 0.00000 0.00038 -0.00001 177 4XY 0.00255 0.00019 -0.00071 0.00079 -0.00022 178 4XZ -0.00121 0.00130 -0.00017 -0.00105 0.00007 179 4YZ -0.00131 -0.00026 0.00086 0.00102 0.00015 180 19 H 1S -0.00254 -0.00146 0.00117 -0.00573 0.00014 181 2S -0.00510 0.00315 -0.00042 -0.01038 0.00032 182 20 C 1S 0.01382 -0.00214 -0.00408 0.00083 -0.00105 183 2S 0.00283 0.00357 0.01196 0.00779 0.00174 184 2PX 0.01789 -0.05486 0.00248 0.07719 0.00071 185 2PY 0.01923 -0.00741 0.01152 0.01176 0.00089 186 2PZ 0.00296 0.07224 0.01412 -0.05998 -0.00358 187 3S -0.00437 0.00433 0.01641 0.00595 0.00293 188 3PX 0.00233 -0.03929 -0.00219 0.05620 0.00136 189 3PY -0.00873 0.00560 0.01047 -0.00929 0.00047 190 3PZ 0.01417 0.04658 0.00818 -0.03785 -0.00205 191 4XX 0.00430 -0.00214 -0.00189 0.00262 -0.00025 192 4YY -0.00466 0.00315 0.00057 -0.00280 0.00007 193 4ZZ 0.00026 -0.00258 0.00013 0.00123 0.00008 194 4XY 0.00069 -0.00052 0.00067 0.00123 -0.00005 195 4XZ -0.00475 0.00385 0.00166 -0.00339 0.00027 196 4YZ 0.00120 0.00098 -0.00003 -0.00022 -0.00006 197 21 H 1S -0.01877 0.01529 0.00150 -0.01249 -0.00008 198 2S -0.04504 0.02282 0.00305 -0.03404 -0.00060 199 22 C 1S 0.00164 -0.00867 0.00116 -0.00058 -0.00091 200 2S -0.01160 0.00980 0.00306 -0.00749 0.00150 201 2PX -0.04473 0.00130 0.01359 -0.01574 0.00554 202 2PY -0.00485 -0.00310 0.00279 -0.00400 -0.00034 203 2PZ 0.04558 -0.00315 -0.01752 -0.00988 -0.00389 204 3S 0.01242 -0.01149 -0.00140 0.01862 0.00029 205 3PX -0.02823 -0.00081 0.00871 -0.00230 0.00316 206 3PY -0.00093 -0.00869 0.00253 0.00489 -0.00006 207 3PZ 0.03700 -0.00929 -0.01567 0.00776 -0.00326 208 4XX 0.00094 -0.00319 -0.00001 0.00360 0.00012 209 4YY -0.00131 0.00141 -0.00013 -0.00068 -0.00002 210 4ZZ 0.00041 0.00265 0.00023 -0.00232 -0.00012 211 4XY -0.00141 0.00299 0.00091 -0.00178 0.00009 212 4XZ -0.00068 0.00231 0.00052 -0.00091 0.00009 213 4YZ 0.00173 -0.00243 -0.00075 0.00340 -0.00009 214 23 H 1S -0.00166 0.00698 0.00231 0.00926 0.00012 215 2S 0.00011 0.00246 0.00133 0.01124 -0.00015 26 27 28 29 30 26 4YY 0.00091 27 4ZZ -0.00017 0.00083 28 4XY 0.00001 0.00024 0.00099 29 4XZ -0.00031 0.00012 -0.00009 0.00067 30 4YZ -0.00011 0.00025 0.00037 0.00030 0.00118 31 3 C 1S -0.00643 0.00232 -0.00037 0.00067 0.00047 32 2S 0.01084 -0.00554 0.00087 -0.00140 -0.00069 33 2PX -0.00022 -0.00072 0.01257 -0.00142 -0.00004 34 2PY -0.00632 0.00970 -0.00226 0.00213 -0.00074 35 2PZ -0.00017 -0.00020 -0.00001 0.00133 0.01332 36 3S 0.01281 -0.00402 0.00039 -0.00254 0.00015 37 3PX -0.00044 -0.00003 0.00739 -0.00123 -0.00202 38 3PY -0.00328 0.00266 -0.00127 0.00166 0.00061 39 3PZ 0.00015 0.00025 -0.00220 0.00154 0.00763 40 4XX -0.00035 0.00025 0.00015 0.00002 0.00007 41 4YY 0.00004 -0.00026 0.00000 0.00016 0.00009 42 4ZZ -0.00026 0.00037 -0.00034 0.00006 -0.00015 43 4XY 0.00000 0.00034 0.00044 -0.00007 0.00058 44 4XZ 0.00016 0.00006 0.00007 -0.00001 -0.00019 45 4YZ -0.00009 0.00015 0.00058 0.00019 0.00075 46 4 C 1S -0.00053 -0.00047 -0.00161 0.00006 -0.00117 47 2S 0.00092 0.00129 0.00339 -0.00011 0.00241 48 2PX -0.00177 -0.00130 -0.00429 -0.00058 -0.00579 49 2PY -0.00147 -0.00002 -0.00438 -0.00006 -0.00215 50 2PZ -0.00111 -0.00051 -0.00538 0.00088 -0.00015 51 3S -0.00040 0.00183 0.00376 0.00011 0.00335 52 3PX -0.00006 -0.00086 -0.00043 -0.00045 -0.00175 53 3PY -0.00027 0.00099 -0.00174 0.00025 -0.00079 54 3PZ -0.00002 -0.00041 -0.00129 0.00037 0.00061 55 4XX 0.00006 0.00008 -0.00027 0.00009 0.00026 56 4YY 0.00012 -0.00027 0.00000 -0.00013 -0.00013 57 4ZZ -0.00004 0.00007 0.00001 0.00001 -0.00034 58 4XY 0.00025 0.00002 0.00032 0.00001 0.00047 59 4XZ 0.00010 0.00002 0.00009 -0.00003 -0.00022 60 4YZ 0.00017 -0.00012 0.00054 -0.00016 -0.00014 61 5 C 1S 0.00001 -0.00020 0.00050 0.00016 0.00027 62 2S 0.00000 0.00010 -0.00124 -0.00029 -0.00073 63 2PX 0.00061 -0.00098 0.00124 -0.00104 0.00102 64 2PY -0.00106 0.00006 -0.00141 0.00100 -0.00131 65 2PZ 0.00025 0.00122 0.00130 0.00065 0.00089 66 3S -0.00011 0.00036 -0.00339 -0.00020 -0.00220 67 3PX 0.00026 -0.00054 0.00104 -0.00043 0.00104 68 3PY -0.00039 0.00004 -0.00145 0.00045 -0.00089 69 3PZ -0.00001 0.00052 0.00092 0.00032 0.00068 70 4XX 0.00002 0.00004 0.00004 0.00005 0.00015 71 4YY -0.00003 0.00003 -0.00005 0.00001 -0.00001 72 4ZZ 0.00001 -0.00002 0.00012 -0.00003 -0.00006 73 4XY -0.00004 0.00014 0.00018 0.00012 0.00007 74 4XZ 0.00000 -0.00001 0.00013 0.00000 0.00001 75 4YZ -0.00003 -0.00003 0.00008 0.00003 0.00012 76 6 C 1S 0.00030 -0.00074 -0.00059 -0.00048 -0.00058 77 2S -0.00038 0.00162 0.00117 0.00101 0.00132 78 2PX 0.00232 -0.00429 -0.00248 -0.00402 -0.00076 79 2PY 0.00090 -0.00134 -0.00087 -0.00155 -0.00055 80 2PZ 0.00169 0.00001 -0.00056 -0.00116 -0.00232 81 3S 0.00001 0.00341 0.00298 0.00059 0.00391 82 3PX 0.00149 -0.00257 -0.00210 -0.00183 -0.00124 83 3PY -0.00030 -0.00113 -0.00109 -0.00023 -0.00103 84 3PZ 0.00104 0.00008 -0.00052 -0.00025 -0.00181 85 4XX -0.00010 0.00001 -0.00018 0.00017 -0.00018 86 4YY 0.00016 0.00005 0.00002 -0.00012 0.00004 87 4ZZ -0.00002 -0.00016 -0.00010 -0.00001 -0.00003 88 4XY -0.00004 0.00016 0.00010 0.00014 0.00004 89 4XZ -0.00014 -0.00010 -0.00012 0.00015 -0.00010 90 4YZ -0.00006 0.00011 0.00004 0.00009 0.00012 91 7 H 1S -0.00388 0.00628 0.00624 0.00724 0.01140 92 2S -0.00311 0.00631 0.00621 0.00437 0.00923 93 8 H 1S 0.00198 0.00068 -0.00470 -0.00025 -0.00775 94 2S -0.00081 0.00097 -0.00490 0.00013 -0.00713 95 9 H 1S -0.00008 0.00031 0.00079 0.00024 0.00051 96 2S -0.00008 0.00073 0.00237 0.00041 0.00136 97 10 H 1S 0.00075 -0.00123 -0.00115 -0.00098 -0.00096 98 2S -0.00060 -0.00192 -0.00186 -0.00042 -0.00187 99 11 O 1S 0.00018 0.00016 0.00000 0.00008 0.00000 100 2S -0.00022 -0.00012 -0.00026 -0.00023 0.00002 101 2PX -0.00025 0.00210 0.00139 0.00070 0.00332 102 2PY 0.00030 -0.00015 0.00162 0.00032 0.00047 103 2PZ -0.00011 0.00030 0.00301 -0.00124 -0.00143 104 3S 0.00028 -0.00169 0.00074 -0.00032 0.00024 105 3PX -0.00014 0.00182 0.00115 0.00064 0.00295 106 3PY -0.00001 0.00033 0.00073 0.00019 0.00017 107 3PZ -0.00002 0.00023 0.00275 -0.00103 -0.00121 108 4XX 0.00000 0.00005 -0.00006 0.00002 0.00002 109 4YY -0.00004 0.00011 -0.00006 -0.00001 -0.00001 110 4ZZ 0.00000 0.00005 -0.00001 -0.00001 -0.00005 111 4XY 0.00003 -0.00004 0.00005 -0.00001 0.00001 112 4XZ -0.00001 0.00003 -0.00001 0.00001 -0.00002 113 4YZ 0.00003 0.00001 0.00003 0.00003 0.00007 114 12 O 1S -0.00116 -0.00001 0.00036 0.00003 0.00031 115 2S 0.00262 0.00052 -0.00070 -0.00048 -0.00048 116 2PX -0.00707 -0.00172 -0.00023 -0.00141 0.00350 117 2PY 0.00776 -0.00118 -0.00542 -0.00378 -0.00246 118 2PZ -0.00183 0.00402 0.00427 0.00402 -0.00353 119 3S 0.00214 -0.00076 0.00102 -0.00012 -0.00050 120 3PX -0.00500 -0.00112 -0.00089 -0.00072 0.00191 121 3PY 0.00436 -0.00114 -0.00280 -0.00224 -0.00140 122 3PZ -0.00150 0.00218 0.00270 0.00279 -0.00246 123 4XX -0.00012 0.00008 0.00007 0.00001 0.00006 124 4YY 0.00033 -0.00005 -0.00050 -0.00012 -0.00017 125 4ZZ -0.00013 0.00011 0.00016 0.00003 0.00009 126 4XY -0.00027 -0.00004 0.00020 -0.00016 0.00037 127 4XZ -0.00006 -0.00001 -0.00001 0.00001 0.00008 128 4YZ -0.00001 0.00037 0.00033 0.00019 -0.00016 129 13 C 1S 0.00018 -0.00069 -0.00023 0.00040 0.00004 130 2S -0.00077 0.00105 0.00042 -0.00095 -0.00037 131 2PX -0.00050 0.00155 0.00072 -0.00112 0.00023 132 2PY 0.00062 -0.00108 0.00005 0.00091 -0.00082 133 2PZ 0.00122 -0.00249 -0.00037 0.00242 0.00034 134 3S -0.00118 0.00153 0.00007 -0.00021 0.00004 135 3PX -0.00003 0.00007 0.00020 -0.00139 0.00020 136 3PY 0.00022 -0.00085 -0.00042 0.00012 -0.00117 137 3PZ 0.00046 -0.00175 0.00072 0.00041 -0.00074 138 4XX 0.00004 -0.00001 0.00003 0.00013 0.00001 139 4YY -0.00001 0.00007 0.00012 -0.00007 -0.00011 140 4ZZ -0.00003 -0.00009 -0.00012 0.00000 0.00008 141 4XY 0.00004 -0.00006 -0.00019 0.00014 0.00027 142 4XZ -0.00006 0.00016 0.00015 -0.00008 -0.00009 143 4YZ -0.00009 0.00007 0.00016 -0.00020 -0.00017 144 14 H 1S -0.00026 0.00093 0.00063 -0.00017 0.00000 145 2S -0.00009 0.00136 0.00053 0.00085 0.00012 146 15 H 1S 0.00047 -0.00158 -0.00088 0.00122 0.00040 147 2S 0.00056 -0.00141 -0.00200 0.00104 0.00148 148 16 C 1S 0.00008 -0.00017 0.00035 -0.00011 -0.00041 149 2S -0.00004 0.00036 -0.00036 0.00032 0.00049 150 2PX 0.00010 -0.00065 -0.00478 0.00159 0.00437 151 2PY -0.00007 -0.00033 0.00108 -0.00031 -0.00093 152 2PZ -0.00024 0.00098 0.00403 -0.00206 -0.00447 153 3S 0.00020 0.00037 0.00045 -0.00023 0.00088 154 3PX -0.00010 -0.00047 -0.00315 0.00233 0.00400 155 3PY -0.00049 0.00053 -0.00040 0.00099 0.00043 156 3PZ 0.00001 0.00063 0.00310 -0.00139 -0.00262 157 4XX 0.00005 0.00011 -0.00004 0.00009 0.00019 158 4YY -0.00011 0.00006 0.00012 -0.00013 -0.00012 159 4ZZ 0.00001 -0.00013 -0.00016 0.00008 -0.00001 160 4XY 0.00000 0.00001 0.00004 0.00007 -0.00007 161 4XZ -0.00006 -0.00002 0.00021 -0.00005 -0.00014 162 4YZ 0.00002 -0.00005 -0.00001 -0.00004 0.00002 163 17 H 1S -0.00017 0.00003 0.00084 -0.00049 -0.00086 164 2S -0.00002 -0.00057 0.00134 -0.00148 -0.00220 165 18 C 1S -0.00016 -0.00023 -0.00007 -0.00017 0.00003 166 2S 0.00019 0.00020 0.00075 0.00020 -0.00020 167 2PX -0.00046 -0.00164 0.00012 -0.00011 -0.00041 168 2PY -0.00032 0.00009 0.00047 -0.00043 0.00021 169 2PZ 0.00073 0.00199 0.00089 0.00065 0.00002 170 3S 0.00027 -0.00043 -0.00098 0.00183 0.00097 171 3PX -0.00043 -0.00152 -0.00071 0.00059 -0.00009 172 3PY -0.00010 0.00042 0.00106 -0.00056 0.00011 173 3PZ 0.00027 0.00128 -0.00008 0.00065 0.00076 174 4XX -0.00001 -0.00002 -0.00021 0.00006 0.00023 175 4YY -0.00002 -0.00004 0.00005 -0.00002 -0.00004 176 4ZZ 0.00000 0.00005 0.00017 -0.00006 -0.00015 177 4XY 0.00006 0.00005 -0.00014 0.00017 0.00015 178 4XZ -0.00003 0.00003 0.00010 -0.00003 -0.00004 179 4YZ -0.00003 0.00000 0.00024 -0.00017 -0.00022 180 19 H 1S -0.00018 -0.00009 -0.00003 -0.00021 0.00022 181 2S -0.00030 -0.00030 -0.00070 0.00005 0.00025 182 20 C 1S -0.00018 -0.00061 -0.00072 0.00107 0.00083 183 2S -0.00109 0.00031 0.00165 -0.00311 -0.00180 184 2PX -0.00191 0.00310 0.00283 -0.00443 -0.00284 185 2PY -0.00182 0.00148 -0.00076 -0.00125 0.00050 186 2PZ 0.00143 0.00071 -0.00181 0.00248 0.00250 187 3S -0.00112 -0.00104 0.00142 -0.00442 -0.00285 188 3PX -0.00130 0.00190 0.00243 -0.00321 -0.00372 189 3PY -0.00007 -0.00048 -0.00020 -0.00073 -0.00009 190 3PZ 0.00093 -0.00023 -0.00165 0.00197 0.00144 191 4XX 0.00004 0.00002 -0.00033 0.00031 0.00019 192 4YY 0.00007 0.00002 0.00009 -0.00011 -0.00011 193 4ZZ -0.00005 0.00004 0.00013 -0.00001 0.00006 194 4XY -0.00002 0.00005 -0.00001 -0.00011 0.00003 195 4XZ 0.00000 -0.00009 0.00015 -0.00016 -0.00021 196 4YZ -0.00006 0.00012 -0.00003 0.00005 0.00004 197 21 H 1S 0.00083 -0.00048 0.00119 -0.00063 -0.00105 198 2S 0.00160 -0.00074 0.00106 0.00046 -0.00037 199 22 C 1S -0.00016 0.00017 0.00022 -0.00032 0.00031 200 2S 0.00012 -0.00108 -0.00042 0.00035 -0.00050 201 2PX -0.00147 -0.00185 0.00297 -0.00325 -0.00325 202 2PY 0.00009 0.00068 0.00030 0.00003 -0.00017 203 2PZ 0.00121 -0.00023 -0.00375 0.00363 0.00374 204 3S -0.00011 0.00062 0.00085 0.00029 -0.00081 205 3PX -0.00099 -0.00019 0.00313 -0.00226 -0.00262 206 3PY -0.00021 0.00084 0.00100 -0.00057 -0.00002 207 3PZ 0.00075 0.00071 -0.00255 0.00257 0.00245 208 4XX -0.00011 0.00006 0.00008 -0.00023 -0.00011 209 4YY 0.00007 -0.00001 0.00001 0.00004 -0.00006 210 4ZZ 0.00005 0.00000 -0.00009 0.00012 0.00007 211 4XY -0.00001 -0.00002 -0.00004 0.00001 0.00002 212 4XZ -0.00003 -0.00002 -0.00001 -0.00004 -0.00008 213 4YZ -0.00002 0.00016 0.00006 -0.00002 -0.00002 214 23 H 1S 0.00001 0.00031 0.00007 -0.00013 -0.00036 215 2S -0.00020 0.00099 0.00065 -0.00040 -0.00025 31 32 33 34 35 31 3 C 1S 2.05570 32 2S -0.05925 0.31848 33 2PX -0.00145 0.00603 0.36792 34 2PY -0.00313 -0.00003 0.00064 0.42070 35 2PZ 0.00509 -0.01187 0.04034 -0.01215 0.37980 36 3S -0.23487 0.34193 0.02016 0.08049 0.05802 37 3PX -0.00487 -0.00053 0.20170 0.00184 -0.02940 38 3PY 0.00427 0.00181 -0.01374 0.12904 0.01197 39 3PZ -0.01642 0.00748 -0.03534 0.01924 0.20402 40 4XX -0.01342 -0.00942 0.00694 0.00696 0.00255 41 4YY -0.01639 -0.00197 -0.00184 -0.01326 -0.00063 42 4ZZ -0.01493 -0.00559 -0.00818 0.01014 -0.00505 43 4XY -0.00011 0.00025 0.00529 0.00319 0.01098 44 4XZ -0.00417 0.00847 0.00179 0.00834 -0.00361 45 4YZ 0.00260 -0.00512 0.01088 -0.00333 0.00928 46 4 C 1S 0.01410 -0.02937 -0.05421 -0.03584 -0.03570 47 2S -0.02991 0.05355 0.11390 0.08052 0.07604 48 2PX 0.05447 -0.10875 -0.12923 -0.12701 -0.15562 49 2PY 0.03295 -0.05774 -0.12235 -0.06352 -0.06848 50 2PZ 0.03102 -0.06074 -0.15352 -0.06393 -0.00962 51 3S 0.01361 0.00613 0.10633 0.06222 0.06648 52 3PX -0.00831 -0.00204 0.00043 -0.01552 -0.02881 53 3PY -0.01167 -0.00243 -0.04375 0.02769 -0.02109 54 3PZ -0.00553 0.00370 -0.03084 -0.00488 0.02276 55 4XX -0.00336 0.00494 -0.00727 0.00795 0.00620 56 4YY 0.00102 -0.00259 -0.00115 -0.01302 -0.00256 57 4ZZ -0.00038 -0.00066 -0.00048 0.00147 -0.00968 58 4XY -0.00616 0.01145 0.00962 0.00448 0.01227 59 4XZ -0.00314 0.00548 0.00265 0.00533 -0.00499 60 4YZ -0.00441 0.00839 0.01350 0.00320 -0.00092 61 5 C 1S -0.00564 0.01175 0.01769 0.00621 0.01187 62 2S 0.01232 -0.02527 -0.04102 -0.01336 -0.02702 63 2PX -0.01708 0.03726 0.03870 0.02442 0.04430 64 2PY 0.00730 -0.01625 -0.02377 -0.01525 -0.01907 65 2PZ -0.01143 0.02602 0.05047 0.01121 0.01410 66 3S 0.01895 -0.05252 -0.10667 -0.03209 -0.07042 67 3PX -0.00570 0.01792 0.02462 0.00840 0.03456 68 3PY 0.01124 -0.01031 -0.03862 -0.01389 -0.02527 69 3PZ -0.00317 0.01097 0.03511 -0.00051 0.00556 70 4XX -0.00107 0.00200 0.00238 0.00215 0.00510 71 4YY 0.00030 -0.00038 -0.00286 -0.00048 -0.00135 72 4ZZ -0.00042 0.00073 0.00402 0.00043 -0.00092 73 4XY -0.00061 0.00121 0.00264 0.00036 0.00049 74 4XZ -0.00054 0.00098 0.00430 0.00101 0.00141 75 4YZ -0.00064 0.00115 0.00031 0.00090 0.00230 76 6 C 1S -0.00069 0.00077 0.00555 -0.00244 -0.00019 77 2S 0.00021 -0.00157 -0.01296 0.00579 0.00136 78 2PX -0.00316 0.00830 -0.00043 -0.00711 0.01692 79 2PY 0.00158 -0.00249 -0.00595 0.00155 -0.00728 80 2PZ -0.00066 0.00269 0.03301 -0.01354 -0.02480 81 3S 0.00733 0.00253 -0.03113 0.00701 0.00478 82 3PX -0.00679 0.00921 -0.00478 -0.00346 0.00892 83 3PY 0.00348 0.00163 0.00504 0.00786 -0.00252 84 3PZ -0.00313 0.00379 0.02446 -0.01004 -0.01980 85 4XX -0.00011 -0.00006 -0.00065 0.00096 0.00097 86 4YY 0.00010 -0.00001 -0.00081 -0.00079 -0.00006 87 4ZZ -0.00011 -0.00011 0.00124 -0.00014 -0.00087 88 4XY -0.00050 0.00116 0.00098 0.00208 0.00181 89 4XZ 0.00023 -0.00038 0.00080 0.00036 -0.00022 90 4YZ -0.00034 0.00083 0.00133 0.00110 0.00089 91 7 H 1S 0.01197 -0.02568 0.00897 0.03919 0.01495 92 2S 0.01510 -0.02813 0.02641 0.06258 0.02568 93 8 H 1S -0.06124 0.11770 -0.12229 0.13333 -0.19795 94 2S -0.01187 0.02691 -0.10880 0.09888 -0.16588 95 9 H 1S -0.00676 0.01375 0.02259 0.00859 0.01593 96 2S -0.01486 0.02719 0.05707 0.02511 0.03574 97 10 H 1S 0.00094 -0.00128 0.00183 -0.00861 -0.00421 98 2S 0.00686 -0.01142 -0.00041 -0.00560 -0.01314 99 11 O 1S -0.00282 0.00538 0.00269 0.01047 0.00110 100 2S 0.00573 -0.01244 -0.00991 -0.02305 -0.00482 101 2PX -0.02875 0.04842 0.03561 0.06771 0.06075 102 2PY -0.01286 0.02094 0.03201 0.03672 0.01486 103 2PZ -0.01870 0.03916 0.05631 0.03709 -0.01522 104 3S 0.01054 -0.00576 0.00904 -0.06020 0.00908 105 3PX -0.02226 0.04014 0.02835 0.05880 0.05469 106 3PY -0.00754 0.00936 0.01420 0.03123 0.00268 107 3PZ -0.01415 0.03117 0.05524 0.03007 -0.01596 108 4XX -0.00073 0.00007 -0.00144 0.00219 0.00019 109 4YY -0.00002 -0.00077 -0.00027 0.00142 -0.00038 110 4ZZ -0.00080 -0.00001 -0.00054 0.00128 -0.00166 111 4XY -0.00012 0.00047 0.00192 0.00084 0.00157 112 4XZ -0.00003 0.00022 -0.00008 0.00114 -0.00063 113 4YZ -0.00014 -0.00014 0.00204 0.00025 0.00108 114 12 O 1S 0.00112 -0.00269 -0.00134 0.00581 -0.00050 115 2S -0.00244 0.00561 0.00155 -0.01227 0.00035 116 2PX 0.00875 -0.01347 -0.01939 0.04402 0.01402 117 2PY -0.00730 0.01951 -0.00015 -0.03258 0.00568 118 2PZ 0.00892 -0.01485 0.04297 0.00419 -0.02967 119 3S -0.00776 0.01514 0.01518 -0.04220 0.00505 120 3PX 0.00629 -0.01109 -0.02014 0.03629 0.00811 121 3PY -0.00507 0.01375 0.00265 -0.02808 0.00590 122 3PZ 0.00720 -0.01269 0.03289 0.00289 -0.02553 123 4XX 0.00016 -0.00068 -0.00101 0.00181 -0.00015 124 4YY 0.00018 -0.00001 -0.00067 0.00068 0.00003 125 4ZZ 0.00014 -0.00062 -0.00011 0.00110 -0.00069 126 4XY -0.00005 0.00014 -0.00073 0.00054 0.00089 127 4XZ 0.00019 -0.00035 -0.00026 0.00081 0.00026 128 4YZ 0.00012 -0.00013 0.00159 -0.00026 -0.00090 129 13 C 1S -0.00249 0.00412 -0.00644 -0.00119 0.00897 130 2S 0.00450 -0.01054 0.01936 0.00279 -0.02617 131 2PX 0.00323 -0.00794 0.00634 -0.00064 -0.01441 132 2PY -0.00092 -0.00548 -0.01019 -0.00362 -0.00479 133 2PZ -0.00610 0.01411 -0.02265 -0.00489 0.02854 134 3S 0.00837 -0.01590 0.01500 0.02179 -0.02515 135 3PX 0.00299 -0.00317 -0.00044 -0.01578 0.00254 136 3PY -0.00112 -0.00344 -0.00946 -0.00222 -0.01221 137 3PZ -0.00300 0.00400 0.01009 -0.00988 -0.00551 138 4XX -0.00038 0.00042 0.00076 0.00002 -0.00085 139 4YY 0.00016 -0.00069 0.00211 -0.00003 -0.00291 140 4ZZ -0.00054 0.00051 -0.00273 0.00116 0.00379 141 4XY -0.00015 0.00035 -0.00275 -0.00001 0.00375 142 4XZ 0.00088 -0.00179 0.00432 0.00033 -0.00582 143 4YZ 0.00027 0.00013 0.00295 0.00032 -0.00285 144 14 H 1S 0.00274 -0.00604 0.01116 -0.00133 -0.01883 145 2S 0.00137 -0.00403 0.00732 0.00679 -0.02273 146 15 H 1S -0.00434 0.00904 -0.02162 0.00140 0.02960 147 2S -0.00623 0.01436 -0.05337 0.00331 0.06454 148 16 C 1S -0.00219 0.00203 0.00549 0.00058 -0.00730 149 2S 0.00171 -0.01398 -0.00683 -0.00216 0.01153 150 2PX -0.00623 0.00575 -0.09397 0.01781 0.08418 151 2PY 0.00161 0.00146 0.01402 -0.01101 -0.01058 152 2PZ 0.00549 -0.00899 0.07586 -0.01523 -0.09386 153 3S 0.01600 -0.01074 0.00315 -0.01240 0.01789 154 3PX 0.00175 -0.00448 -0.05777 0.01569 0.06835 155 3PY -0.00381 -0.00250 -0.00799 0.01864 0.00621 156 3PZ -0.00315 0.00129 0.05629 -0.00852 -0.05215 157 4XX -0.00129 0.00225 -0.00174 0.00209 0.00414 158 4YY 0.00043 -0.00208 0.00353 -0.00136 -0.00324 159 4ZZ -0.00073 0.00042 -0.00380 0.00071 0.00031 160 4XY 0.00010 -0.00034 0.00145 0.00104 -0.00123 161 4XZ 0.00116 -0.00307 0.00573 -0.00240 -0.00370 162 4YZ 0.00010 0.00021 -0.00087 -0.00149 0.00138 163 17 H 1S 0.00398 -0.00764 0.01416 -0.01225 -0.01427 164 2S 0.00633 -0.00763 0.02578 -0.02883 -0.03793 165 18 C 1S -0.00144 0.00204 -0.00497 0.00109 -0.00045 166 2S 0.00344 -0.00523 0.02040 -0.00484 0.00009 167 2PX 0.00841 -0.01939 0.01889 -0.01022 0.00011 168 2PY 0.00051 -0.00238 0.00523 -0.00224 0.00198 169 2PZ -0.00666 0.01539 0.00176 0.00986 -0.00746 170 3S -0.00475 -0.00232 -0.01648 0.00697 0.01960 171 3PX 0.00385 -0.01480 0.00361 -0.00363 -0.00094 172 3PY 0.00047 0.00202 0.01714 -0.00204 0.00013 173 3PZ -0.00686 0.01175 -0.01415 0.01546 0.00809 174 4XX -0.00048 0.00017 -0.00460 0.00072 0.00457 175 4YY 0.00006 -0.00027 0.00185 -0.00052 -0.00067 176 4ZZ -0.00002 -0.00003 0.00330 -0.00034 -0.00339 177 4XY -0.00032 0.00069 -0.00322 0.00038 0.00260 178 4XZ 0.00047 -0.00112 0.00314 -0.00019 -0.00085 179 4YZ 0.00050 -0.00061 0.00407 -0.00096 -0.00285 180 19 H 1S 0.00115 -0.00235 0.00183 -0.00174 0.00329 181 2S 0.00003 -0.00301 -0.00835 0.00292 0.00051 182 20 C 1S -0.00138 0.00253 -0.00948 -0.00180 0.00910 183 2S 0.00437 -0.00366 0.02428 0.00626 -0.02179 184 2PX 0.00315 -0.00497 0.02520 0.01756 -0.02283 185 2PY 0.00497 -0.00682 0.01735 0.01272 -0.01634 186 2PZ -0.00052 0.00329 -0.01188 -0.01603 0.00967 187 3S -0.00204 -0.00498 0.02384 -0.00561 -0.03620 188 3PX 0.00196 -0.00329 0.03415 0.02261 -0.04063 189 3PY -0.00255 -0.00104 0.00745 -0.01962 -0.00690 190 3PZ -0.00020 0.00214 -0.01414 -0.01359 0.00863 191 4XX -0.00061 0.00105 -0.00574 0.00133 0.00424 192 4YY 0.00000 -0.00032 0.00179 -0.00057 -0.00177 193 4ZZ 0.00029 -0.00014 0.00093 0.00060 0.00025 194 4XY -0.00031 0.00029 -0.00060 -0.00101 0.00046 195 4XZ 0.00050 -0.00081 0.00514 -0.00091 -0.00443 196 4YZ 0.00040 -0.00049 0.00108 0.00134 -0.00110 197 21 H 1S -0.00110 0.00190 0.00345 -0.00941 -0.00332 198 2S -0.00273 0.00247 0.00405 -0.02680 0.00272 199 22 C 1S -0.00065 0.00016 -0.00212 -0.00050 0.00103 200 2S 0.00087 -0.00050 0.00557 -0.00086 -0.00423 201 2PX 0.00838 -0.01597 0.06594 -0.00322 -0.04621 202 2PY 0.00159 -0.00077 0.00743 0.00037 -0.00371 203 2PZ -0.00802 0.01637 -0.06823 0.00707 0.04569 204 3S 0.00403 0.00222 0.01990 0.01250 -0.00972 205 3PX 0.00828 -0.01167 0.06370 0.00182 -0.04066 206 3PY 0.00289 -0.00108 0.01665 0.00365 -0.00388 207 3PZ -0.00469 0.01116 -0.05171 0.01245 0.03488 208 4XX -0.00008 -0.00003 0.00023 0.00097 -0.00056 209 4YY -0.00008 0.00007 0.00072 -0.00053 -0.00006 210 4ZZ -0.00022 0.00024 -0.00043 -0.00044 -0.00012 211 4XY 0.00031 -0.00080 0.00067 -0.00068 -0.00004 212 4XZ 0.00026 -0.00049 0.00187 0.00021 -0.00133 213 4YZ -0.00020 0.00046 0.00069 0.00115 -0.00076 214 23 H 1S 0.00034 -0.00080 0.00396 -0.00080 -0.00263 215 2S 0.00157 -0.00211 0.01268 0.00353 -0.00575 36 37 38 39 40 36 3S 0.55075 37 3PX 0.01593 0.12663 38 3PY -0.01134 -0.01126 0.06783 39 3PZ 0.07121 -0.04359 0.01222 0.13017 40 4XX -0.00827 0.00319 0.00109 0.00064 0.00095 41 4YY -0.00616 -0.00122 -0.00211 -0.00146 -0.00022 42 4ZZ -0.00366 -0.00361 0.00275 -0.00119 0.00022 43 4XY 0.00170 0.00106 0.00161 0.00483 0.00015 44 4XZ 0.00908 0.00097 0.00240 -0.00178 -0.00012 45 4YZ -0.00632 0.00448 -0.00137 0.00268 0.00037 46 4 C 1S 0.02047 -0.00032 -0.01645 0.00412 -0.00327 47 2S -0.00257 0.01740 0.02633 0.00530 0.00582 48 2PX -0.15402 -0.06002 -0.06616 -0.06796 0.00285 49 2PY -0.11317 -0.06879 0.01884 -0.04958 -0.00502 50 2PZ -0.09140 -0.08585 -0.03002 -0.00431 -0.00416 51 3S -0.04889 0.02053 0.01591 0.00172 0.00585 52 3PX 0.01467 0.00581 -0.01071 -0.00697 0.00135 53 3PY 0.03226 -0.00951 0.00583 0.00581 -0.00146 54 3PZ 0.00647 -0.01867 0.00173 0.00789 -0.00264 55 4XX 0.01428 -0.00335 0.00142 0.00731 -0.00008 56 4YY -0.00719 -0.00023 -0.00239 -0.00309 -0.00028 57 4ZZ 0.00110 0.00265 -0.00105 -0.00352 -0.00012 58 4XY 0.02904 0.00486 -0.00057 0.00827 -0.00005 59 4XZ 0.00489 0.00183 0.00105 -0.00290 0.00000 60 4YZ 0.01824 0.00918 -0.00088 -0.00295 -0.00028 61 5 C 1S 0.02646 0.01054 0.00462 0.00505 -0.00059 62 2S -0.06299 -0.02629 -0.00455 -0.01303 0.00106 63 2PX 0.11910 0.03616 0.03164 0.02779 -0.00199 64 2PY -0.03875 -0.00959 -0.01208 -0.00481 0.00172 65 2PZ 0.06942 0.04213 0.01554 0.00981 -0.00423 66 3S -0.15941 -0.05096 0.00616 -0.02235 0.00107 67 3PX 0.04711 0.01254 0.01607 0.01326 -0.00040 68 3PY -0.00140 -0.02175 -0.01805 -0.01122 -0.00040 69 3PZ 0.01647 0.02133 0.00627 -0.00107 -0.00182 70 4XX 0.00300 0.00084 0.00079 0.00257 -0.00001 71 4YY 0.00011 -0.00158 0.00040 -0.00086 -0.00016 72 4ZZ 0.00111 0.00240 -0.00015 -0.00069 0.00016 73 4XY 0.00500 0.00289 0.00040 0.00130 -0.00015 74 4XZ 0.00070 0.00204 -0.00003 0.00039 0.00021 75 4YZ 0.00376 0.00100 0.00114 0.00144 -0.00015 76 6 C 1S 0.00005 0.00538 -0.00049 0.00148 0.00016 77 2S 0.01046 -0.00990 -0.00257 0.00006 -0.00054 78 2PX 0.00512 -0.00748 0.00906 0.00140 0.00081 79 2PY -0.01116 -0.00686 0.01068 -0.00709 -0.00101 80 2PZ -0.00756 0.01992 -0.00706 -0.01609 -0.00089 81 3S 0.06265 -0.02598 -0.03090 0.00043 -0.00160 82 3PX 0.01462 -0.00406 0.00473 0.00255 0.00023 83 3PY 0.02824 0.00094 -0.00213 -0.00401 -0.00070 84 3PZ 0.00444 0.01660 -0.00814 -0.00989 -0.00038 85 4XX 0.00024 -0.00032 0.00058 0.00081 -0.00002 86 4YY -0.00033 -0.00053 -0.00034 0.00001 0.00001 87 4ZZ -0.00068 0.00070 -0.00004 -0.00058 0.00007 88 4XY 0.00505 0.00147 0.00126 0.00146 -0.00005 89 4XZ -0.00070 0.00038 0.00025 -0.00022 0.00006 90 4YZ 0.00271 0.00133 0.00079 0.00089 -0.00015 91 7 H 1S -0.04656 0.00112 0.01778 0.01129 0.00126 92 2S -0.02070 0.01049 0.01262 0.01514 0.00231 93 8 H 1S 0.11828 -0.04307 0.03798 -0.07669 -0.00427 94 2S 0.00422 -0.03775 0.02833 -0.06534 -0.00150 95 9 H 1S 0.04550 0.02318 0.01279 0.01315 -0.00100 96 2S 0.08774 0.04328 0.00934 0.02387 -0.00053 97 10 H 1S -0.00950 -0.00310 -0.00480 -0.00616 0.00053 98 2S -0.04183 -0.00360 0.00421 -0.01103 0.00103 99 11 O 1S 0.00336 -0.00508 0.00053 -0.00421 -0.00033 100 2S -0.02107 0.00521 0.00472 0.00254 0.00069 101 2PX 0.28919 0.02727 -0.03414 0.07585 0.00318 102 2PY 0.10734 0.05635 -0.01947 0.04540 0.00060 103 2PZ 0.15040 0.04739 -0.01669 -0.03848 -0.00509 104 3S -0.00500 0.02309 -0.01138 0.01446 0.00045 105 3PX 0.21149 0.01927 -0.01807 0.05879 0.00192 106 3PY 0.05570 0.02998 -0.00655 0.02248 0.00054 107 3PZ 0.11144 0.04330 -0.01124 -0.03032 -0.00307 108 4XX 0.00121 -0.00030 0.00052 0.00084 -0.00006 109 4YY -0.00603 -0.00321 0.00192 -0.00266 0.00014 110 4ZZ 0.00257 0.00062 -0.00052 -0.00031 -0.00008 111 4XY -0.00854 0.00023 0.00340 -0.00166 -0.00020 112 4XZ 0.00084 0.00001 0.00016 0.00006 0.00004 113 4YZ -0.00306 0.00070 0.00128 0.00210 0.00034 114 12 O 1S -0.00206 0.00180 0.00302 0.00215 0.00020 115 2S 0.01150 -0.00376 -0.00952 -0.00319 -0.00040 116 2PX -0.11915 -0.00849 0.10152 0.01075 0.00015 117 2PY 0.06340 0.00107 -0.03501 0.00673 -0.00028 118 2PZ -0.07724 0.04438 0.04144 -0.02305 0.00251 119 3S 0.01117 0.00308 -0.01523 -0.00381 -0.00105 120 3PX -0.08488 -0.00974 0.07286 0.00780 0.00005 121 3PY 0.03586 0.00193 -0.02165 0.00465 -0.00037 122 3PZ -0.06076 0.03207 0.02914 -0.01951 0.00202 123 4XX -0.00076 -0.00061 0.00064 -0.00006 0.00002 124 4YY 0.00265 -0.00025 -0.00100 0.00049 0.00004 125 4ZZ -0.00197 0.00010 0.00102 -0.00043 0.00003 126 4XY -0.00452 -0.00031 0.00377 0.00054 -0.00002 127 4XZ -0.00057 -0.00025 0.00044 0.00026 0.00002 128 4YZ -0.00187 0.00209 0.00124 -0.00068 0.00008 129 13 C 1S 0.00984 -0.00605 0.00167 0.00794 -0.00047 130 2S -0.02012 0.01873 -0.00557 -0.01784 0.00058 131 2PX -0.01280 0.01111 -0.00422 -0.01176 -0.00013 132 2PY 0.04202 0.01022 -0.02095 0.01270 -0.00098 133 2PZ 0.02886 -0.02985 0.00884 0.02302 -0.00064 134 3S -0.01772 0.01453 0.00247 -0.01287 0.00049 135 3PX -0.00641 0.00279 -0.00718 -0.00141 0.00013 136 3PY 0.01403 0.00430 -0.00883 0.00174 -0.00066 137 3PZ -0.00079 0.00128 -0.00306 -0.00671 0.00104 138 4XX 0.00093 0.00016 0.00040 -0.00039 -0.00007 139 4YY -0.00145 0.00193 -0.00049 -0.00207 0.00004 140 4ZZ 0.00100 -0.00223 0.00067 0.00243 0.00010 141 4XY -0.00051 -0.00249 0.00041 0.00297 0.00009 142 4XZ -0.00285 0.00382 -0.00058 -0.00407 0.00007 143 4YZ -0.00250 0.00177 0.00122 -0.00293 -0.00005 144 14 H 1S -0.00997 0.01046 -0.00294 -0.01267 -0.00019 145 2S -0.00350 0.00733 0.00177 -0.01143 -0.00092 146 15 H 1S 0.01794 -0.02351 0.00640 0.02236 -0.00009 147 2S 0.03230 -0.04529 0.01116 0.04695 -0.00086 148 16 C 1S 0.01382 -0.00214 0.00408 0.00084 -0.00105 149 2S 0.00282 0.00358 -0.01196 0.00778 0.00174 150 2PX 0.01788 -0.05485 -0.00248 0.07719 0.00071 151 2PY -0.01923 0.00742 0.01152 -0.01178 -0.00089 152 2PZ 0.00297 0.07223 -0.01413 -0.05999 -0.00358 153 3S -0.00438 0.00433 -0.01641 0.00595 0.00293 154 3PX 0.00233 -0.03928 0.00219 0.05621 0.00136 155 3PY 0.00874 -0.00559 0.01047 0.00928 -0.00047 156 3PZ 0.01418 0.04658 -0.00818 -0.03786 -0.00205 157 4XX 0.00430 -0.00214 0.00189 0.00262 -0.00025 158 4YY -0.00466 0.00315 -0.00057 -0.00280 0.00007 159 4ZZ 0.00026 -0.00258 -0.00013 0.00123 0.00008 160 4XY -0.00070 0.00052 0.00067 -0.00123 0.00005 161 4XZ -0.00475 0.00385 -0.00166 -0.00339 0.00027 162 4YZ -0.00120 -0.00098 -0.00003 0.00022 0.00006 163 17 H 1S -0.01878 0.01529 -0.00150 -0.01248 -0.00008 164 2S -0.04505 0.02283 -0.00305 -0.03405 -0.00060 165 18 C 1S 0.00164 -0.00867 -0.00116 -0.00058 -0.00091 166 2S -0.01160 0.00979 -0.00306 -0.00749 0.00150 167 2PX -0.04473 0.00131 -0.01359 -0.01574 0.00554 168 2PY 0.00485 0.00309 0.00279 0.00400 0.00034 169 2PZ 0.04558 -0.00316 0.01752 -0.00988 -0.00389 170 3S 0.01242 -0.01149 0.00140 0.01863 0.00029 171 3PX -0.02823 -0.00081 -0.00871 -0.00229 0.00316 172 3PY 0.00093 0.00869 0.00253 -0.00490 0.00006 173 3PZ 0.03700 -0.00930 0.01568 0.00776 -0.00326 174 4XX 0.00094 -0.00319 0.00001 0.00360 0.00012 175 4YY -0.00131 0.00141 0.00013 -0.00068 -0.00002 176 4ZZ 0.00041 0.00265 -0.00023 -0.00232 -0.00012 177 4XY 0.00141 -0.00299 0.00091 0.00178 -0.00009 178 4XZ -0.00068 0.00231 -0.00052 -0.00091 0.00009 179 4YZ -0.00173 0.00243 -0.00075 -0.00340 0.00009 180 19 H 1S -0.00167 0.00698 -0.00231 0.00926 0.00012 181 2S 0.00011 0.00246 -0.00133 0.01124 -0.00015 182 20 C 1S 0.00498 -0.00828 -0.00116 0.00706 -0.00030 183 2S -0.02605 0.02023 0.00858 -0.02279 0.00071 184 2PX -0.02358 0.01785 0.00607 -0.03728 -0.00033 185 2PY -0.03919 0.01729 0.01190 -0.01643 0.00050 186 2PZ -0.01841 -0.02272 -0.00137 0.00766 0.00042 187 3S -0.03012 0.02537 0.00051 -0.03115 0.00082 188 3PX -0.01034 0.02735 0.00683 -0.04063 -0.00024 189 3PY -0.01258 0.00766 -0.00961 -0.00803 0.00046 190 3PZ -0.01340 -0.01665 0.00029 0.00951 0.00030 191 4XX 0.00341 -0.00381 0.00158 0.00426 -0.00024 192 4YY -0.00018 0.00131 -0.00144 -0.00149 0.00010 193 4ZZ -0.00081 0.00021 0.00016 -0.00033 0.00007 194 4XY -0.00040 -0.00031 -0.00032 0.00002 -0.00003 195 4XZ -0.00209 0.00373 -0.00107 -0.00348 0.00016 196 4YZ -0.00129 0.00051 0.00082 -0.00073 0.00000 197 21 H 1S 0.00777 -0.00045 -0.00771 -0.00426 0.00020 198 2S 0.01580 -0.00067 -0.02241 0.00057 0.00048 199 22 C 1S 0.00336 0.00044 0.00045 0.00299 -0.00022 200 2S -0.00405 0.00587 0.00025 -0.00258 0.00033 201 2PX -0.03427 0.05451 -0.01171 -0.04043 0.00326 202 2PY -0.01498 0.00407 -0.00192 -0.00937 0.00019 203 2PZ 0.04232 -0.04381 0.01988 0.05284 -0.00309 204 3S -0.00271 0.01079 0.01093 -0.01192 -0.00025 205 3PX -0.02514 0.04503 -0.00702 -0.03912 0.00215 206 3PY -0.00926 0.00868 0.00146 -0.00946 0.00016 207 3PZ 0.03001 -0.03637 0.01623 0.03656 -0.00208 208 4XX -0.00038 0.00066 0.00048 -0.00080 -0.00001 209 4YY 0.00034 0.00006 -0.00066 -0.00041 0.00005 210 4ZZ -0.00003 -0.00059 0.00000 0.00038 -0.00001 211 4XY -0.00255 -0.00019 -0.00071 -0.00079 0.00022 212 4XZ -0.00121 0.00130 0.00017 -0.00105 0.00007 213 4YZ 0.00131 0.00026 0.00086 -0.00102 -0.00015 214 23 H 1S -0.00254 -0.00147 -0.00117 -0.00573 0.00014 215 2S -0.00510 0.00315 0.00042 -0.01038 0.00032 41 42 43 44 45 41 4YY 0.00091 42 4ZZ -0.00016 0.00083 43 4XY -0.00001 -0.00024 0.00099 44 4XZ -0.00031 0.00012 0.00009 0.00067 45 4YZ 0.00011 -0.00025 0.00037 -0.00030 0.00118 46 4 C 1S 0.00058 0.00007 -0.00438 -0.00306 -0.00280 47 2S -0.00251 -0.00132 0.00858 0.00632 0.00540 48 2PX 0.00197 0.00194 -0.00709 -0.00403 -0.00729 49 2PY 0.00972 0.00178 -0.00031 -0.00652 -0.00063 50 2PZ 0.00100 0.00721 -0.00649 0.00090 -0.00046 51 3S -0.00259 -0.00098 0.00652 0.00387 0.00635 52 3PX -0.00046 -0.00088 -0.00144 -0.00096 -0.00260 53 3PY -0.00088 0.00194 -0.00162 -0.00053 -0.00237 54 3PZ 0.00032 0.00247 -0.00174 0.00120 0.00104 55 4XX -0.00053 0.00013 -0.00011 0.00011 -0.00040 56 4YY 0.00072 -0.00019 -0.00008 -0.00038 0.00014 57 4ZZ -0.00025 0.00021 -0.00050 0.00010 -0.00038 58 4XY -0.00030 -0.00047 0.00044 -0.00003 0.00012 59 4XZ -0.00026 0.00011 -0.00006 0.00047 -0.00016 60 4YZ -0.00018 -0.00015 -0.00016 0.00031 0.00034 61 5 C 1S 0.00030 -0.00074 0.00059 -0.00048 0.00058 62 2S -0.00038 0.00162 -0.00117 0.00101 -0.00132 63 2PX 0.00232 -0.00429 0.00248 -0.00402 0.00076 64 2PY -0.00090 0.00134 -0.00087 0.00155 -0.00055 65 2PZ 0.00169 0.00001 0.00056 -0.00116 0.00232 66 3S 0.00001 0.00341 -0.00298 0.00059 -0.00391 67 3PX 0.00149 -0.00257 0.00210 -0.00183 0.00124 68 3PY 0.00030 0.00112 -0.00109 0.00023 -0.00103 69 3PZ 0.00104 0.00008 0.00052 -0.00025 0.00181 70 4XX -0.00010 0.00001 0.00018 0.00017 0.00018 71 4YY 0.00016 0.00005 -0.00002 -0.00012 -0.00004 72 4ZZ -0.00002 -0.00016 0.00010 -0.00001 0.00003 73 4XY 0.00004 -0.00016 0.00010 -0.00014 0.00004 74 4XZ -0.00014 -0.00010 0.00012 0.00015 0.00010 75 4YZ 0.00006 -0.00011 0.00004 -0.00009 0.00012 76 6 C 1S 0.00001 -0.00020 -0.00050 0.00016 -0.00027 77 2S 0.00000 0.00010 0.00124 -0.00029 0.00073 78 2PX 0.00062 -0.00098 -0.00124 -0.00104 -0.00102 79 2PY 0.00106 -0.00006 -0.00141 -0.00100 -0.00131 80 2PZ 0.00025 0.00122 -0.00130 0.00065 -0.00089 81 3S -0.00011 0.00036 0.00339 -0.00020 0.00220 82 3PX 0.00026 -0.00054 -0.00104 -0.00043 -0.00104 83 3PY 0.00039 -0.00004 -0.00145 -0.00045 -0.00089 84 3PZ -0.00001 0.00052 -0.00092 0.00032 -0.00068 85 4XX 0.00002 0.00004 -0.00004 0.00005 -0.00015 86 4YY -0.00003 0.00003 0.00005 0.00001 0.00001 87 4ZZ 0.00001 -0.00002 -0.00012 -0.00003 0.00006 88 4XY 0.00004 -0.00014 0.00018 -0.00012 0.00007 89 4XZ 0.00000 -0.00001 -0.00013 0.00000 -0.00001 90 4YZ 0.00003 0.00003 0.00008 -0.00003 0.00012 91 7 H 1S 0.00198 0.00068 0.00470 -0.00025 0.00775 92 2S -0.00081 0.00098 0.00490 0.00013 0.00713 93 8 H 1S -0.00388 0.00627 -0.00624 0.00724 -0.01140 94 2S -0.00311 0.00631 -0.00621 0.00437 -0.00923 95 9 H 1S 0.00075 -0.00123 0.00115 -0.00098 0.00096 96 2S -0.00060 -0.00192 0.00186 -0.00042 0.00187 97 10 H 1S -0.00008 0.00031 -0.00079 0.00024 -0.00051 98 2S -0.00008 0.00073 -0.00237 0.00041 -0.00136 99 11 O 1S -0.00116 -0.00001 -0.00036 0.00003 -0.00031 100 2S 0.00262 0.00052 0.00070 -0.00048 0.00048 101 2PX -0.00707 -0.00172 0.00023 -0.00141 -0.00350 102 2PY -0.00776 0.00118 -0.00543 0.00378 -0.00246 103 2PZ -0.00183 0.00402 -0.00427 0.00402 0.00353 104 3S 0.00214 -0.00076 -0.00102 -0.00012 0.00049 105 3PX -0.00500 -0.00112 0.00088 -0.00072 -0.00191 106 3PY -0.00436 0.00114 -0.00280 0.00224 -0.00140 107 3PZ -0.00150 0.00218 -0.00270 0.00279 0.00246 108 4XX -0.00012 0.00008 -0.00007 0.00001 -0.00006 109 4YY 0.00033 -0.00005 0.00050 -0.00012 0.00017 110 4ZZ -0.00013 0.00011 -0.00016 0.00003 -0.00009 111 4XY 0.00027 0.00004 0.00020 0.00016 0.00037 112 4XZ -0.00006 -0.00001 0.00001 0.00001 -0.00008 113 4YZ 0.00001 -0.00037 0.00033 -0.00019 -0.00016 114 12 O 1S 0.00018 0.00016 0.00000 0.00008 0.00000 115 2S -0.00022 -0.00012 0.00026 -0.00023 -0.00002 116 2PX -0.00025 0.00210 -0.00139 0.00070 -0.00332 117 2PY -0.00030 0.00015 0.00162 -0.00032 0.00047 118 2PZ -0.00011 0.00030 -0.00301 -0.00124 0.00143 119 3S 0.00028 -0.00169 -0.00074 -0.00032 -0.00024 120 3PX -0.00014 0.00182 -0.00115 0.00064 -0.00295 121 3PY 0.00001 -0.00033 0.00073 -0.00019 0.00017 122 3PZ -0.00002 0.00023 -0.00275 -0.00103 0.00121 123 4XX 0.00000 0.00005 0.00006 0.00002 -0.00002 124 4YY -0.00004 0.00011 0.00006 -0.00001 0.00001 125 4ZZ 0.00000 0.00005 0.00001 -0.00001 0.00005 126 4XY -0.00003 0.00004 0.00005 0.00001 0.00001 127 4XZ -0.00001 0.00003 0.00001 0.00001 0.00002 128 4YZ -0.00003 -0.00001 0.00003 -0.00003 0.00007 129 13 C 1S 0.00018 -0.00069 0.00023 0.00040 -0.00004 130 2S -0.00077 0.00105 -0.00042 -0.00095 0.00037 131 2PX -0.00050 0.00155 -0.00072 -0.00112 -0.00023 132 2PY -0.00062 0.00108 0.00005 -0.00091 -0.00082 133 2PZ 0.00122 -0.00249 0.00037 0.00242 -0.00034 134 3S -0.00118 0.00153 -0.00007 -0.00021 -0.00004 135 3PX -0.00003 0.00007 -0.00020 -0.00139 -0.00020 136 3PY -0.00022 0.00085 -0.00042 -0.00012 -0.00117 137 3PZ 0.00046 -0.00175 -0.00072 0.00041 0.00074 138 4XX 0.00004 -0.00001 -0.00003 0.00013 -0.00001 139 4YY -0.00001 0.00007 -0.00012 -0.00007 0.00011 140 4ZZ -0.00003 -0.00009 0.00012 0.00000 -0.00008 141 4XY -0.00004 0.00006 -0.00019 -0.00014 0.00027 142 4XZ -0.00006 0.00016 -0.00015 -0.00008 0.00009 143 4YZ 0.00009 -0.00007 0.00016 0.00020 -0.00017 144 14 H 1S -0.00026 0.00093 -0.00063 -0.00017 0.00000 145 2S -0.00009 0.00136 -0.00053 0.00085 -0.00012 146 15 H 1S 0.00047 -0.00158 0.00088 0.00122 -0.00040 147 2S 0.00056 -0.00141 0.00200 0.00104 -0.00148 148 16 C 1S -0.00018 -0.00061 0.00072 0.00107 -0.00083 149 2S -0.00109 0.00031 -0.00165 -0.00311 0.00180 150 2PX -0.00191 0.00310 -0.00283 -0.00443 0.00284 151 2PY 0.00182 -0.00148 -0.00076 0.00126 0.00050 152 2PZ 0.00143 0.00071 0.00181 0.00248 -0.00250 153 3S -0.00112 -0.00104 -0.00142 -0.00442 0.00285 154 3PX -0.00130 0.00190 -0.00243 -0.00321 0.00372 155 3PY 0.00007 0.00048 -0.00020 0.00073 -0.00009 156 3PZ 0.00093 -0.00023 0.00165 0.00197 -0.00144 157 4XX 0.00004 0.00002 0.00033 0.00031 -0.00019 158 4YY 0.00007 0.00002 -0.00009 -0.00011 0.00011 159 4ZZ -0.00005 0.00004 -0.00013 -0.00001 -0.00006 160 4XY 0.00002 -0.00005 -0.00001 0.00011 0.00003 161 4XZ 0.00000 -0.00009 -0.00015 -0.00016 0.00021 162 4YZ 0.00006 -0.00012 -0.00003 -0.00005 0.00004 163 17 H 1S 0.00083 -0.00048 -0.00119 -0.00063 0.00105 164 2S 0.00160 -0.00074 -0.00106 0.00046 0.00037 165 18 C 1S -0.00016 0.00017 -0.00022 -0.00032 -0.00031 166 2S 0.00012 -0.00107 0.00042 0.00035 0.00050 167 2PX -0.00147 -0.00185 -0.00297 -0.00325 0.00325 168 2PY -0.00009 -0.00068 0.00030 -0.00003 -0.00017 169 2PZ 0.00121 -0.00023 0.00375 0.00363 -0.00374 170 3S -0.00011 0.00062 -0.00085 0.00029 0.00081 171 3PX -0.00099 -0.00019 -0.00313 -0.00226 0.00262 172 3PY 0.00021 -0.00084 0.00100 0.00057 -0.00002 173 3PZ 0.00075 0.00071 0.00255 0.00257 -0.00245 174 4XX -0.00011 0.00006 -0.00008 -0.00023 0.00011 175 4YY 0.00007 -0.00001 -0.00001 0.00004 0.00006 176 4ZZ 0.00005 0.00000 0.00009 0.00012 -0.00007 177 4XY 0.00001 0.00002 -0.00004 -0.00001 0.00002 178 4XZ -0.00003 -0.00002 0.00001 -0.00004 0.00008 179 4YZ 0.00002 -0.00016 0.00006 0.00002 -0.00002 180 19 H 1S 0.00001 0.00031 -0.00007 -0.00013 0.00036 181 2S -0.00020 0.00099 -0.00065 -0.00040 0.00025 182 20 C 1S 0.00008 -0.00016 -0.00035 -0.00011 0.00041 183 2S -0.00004 0.00036 0.00036 0.00032 -0.00049 184 2PX 0.00009 -0.00065 0.00478 0.00159 -0.00437 185 2PY 0.00007 0.00033 0.00108 0.00030 -0.00093 186 2PZ -0.00024 0.00098 -0.00403 -0.00206 0.00447 187 3S 0.00020 0.00037 -0.00045 -0.00022 -0.00088 188 3PX -0.00010 -0.00047 0.00315 0.00233 -0.00400 189 3PY 0.00049 -0.00053 -0.00040 -0.00099 0.00043 190 3PZ 0.00001 0.00063 -0.00310 -0.00139 0.00262 191 4XX 0.00005 0.00011 0.00004 0.00009 -0.00019 192 4YY -0.00011 0.00006 -0.00012 -0.00013 0.00012 193 4ZZ 0.00001 -0.00013 0.00016 0.00008 0.00001 194 4XY 0.00000 -0.00001 0.00004 -0.00007 -0.00007 195 4XZ -0.00006 -0.00002 -0.00021 -0.00005 0.00014 196 4YZ -0.00002 0.00005 -0.00001 0.00004 0.00002 197 21 H 1S -0.00017 0.00003 -0.00084 -0.00049 0.00086 198 2S -0.00002 -0.00057 -0.00134 -0.00148 0.00220 199 22 C 1S -0.00016 -0.00023 0.00007 -0.00017 -0.00003 200 2S 0.00019 0.00020 -0.00075 0.00020 0.00020 201 2PX -0.00046 -0.00164 -0.00012 -0.00011 0.00041 202 2PY 0.00032 -0.00009 0.00047 0.00043 0.00021 203 2PZ 0.00073 0.00199 -0.00089 0.00065 -0.00002 204 3S 0.00027 -0.00043 0.00098 0.00183 -0.00097 205 3PX -0.00043 -0.00152 0.00071 0.00059 0.00009 206 3PY 0.00010 -0.00042 0.00106 0.00056 0.00011 207 3PZ 0.00027 0.00128 0.00008 0.00065 -0.00076 208 4XX -0.00001 -0.00002 0.00021 0.00006 -0.00023 209 4YY -0.00002 -0.00004 -0.00005 -0.00002 0.00004 210 4ZZ 0.00000 0.00005 -0.00017 -0.00006 0.00015 211 4XY -0.00006 -0.00005 -0.00014 -0.00017 0.00015 212 4XZ -0.00003 0.00003 -0.00010 -0.00003 0.00004 213 4YZ 0.00003 0.00000 0.00024 0.00017 -0.00022 214 23 H 1S -0.00018 -0.00009 0.00003 -0.00021 -0.00022 215 2S -0.00030 -0.00030 0.00070 0.00005 -0.00025 46 47 48 49 50 46 4 C 1S 2.05381 47 2S -0.07109 0.35855 48 2PX 0.00061 -0.00240 0.37724 49 2PY 0.00350 -0.00756 0.01134 0.42605 50 2PZ 0.00102 -0.00365 0.06931 -0.00952 0.32858 51 3S -0.14982 0.25478 -0.00260 -0.04863 0.00928 52 3PX 0.00726 -0.00852 0.08622 -0.01370 -0.04144 53 3PY 0.06048 -0.08069 -0.01007 -0.00596 -0.00087 54 3PZ -0.00431 0.00556 -0.04163 0.01083 0.12311 55 4XX -0.01269 -0.01195 -0.00171 -0.01635 -0.00015 56 4YY -0.01530 -0.00364 0.00015 0.01793 0.00049 57 4ZZ -0.01103 -0.01541 0.00107 -0.01244 0.00106 58 4XY -0.00044 0.00159 -0.00643 0.00246 -0.01401 59 4XZ -0.00244 0.00539 -0.00059 -0.00722 0.00248 60 4YZ 0.00044 -0.00128 -0.01374 -0.00040 0.00341 61 5 C 1S 0.01366 -0.02700 -0.04817 0.03450 -0.03791 62 2S -0.02877 0.04998 0.09787 -0.06311 0.07829 63 2PX 0.04921 -0.10325 -0.11262 0.11026 -0.15541 64 2PY -0.03670 0.08129 0.11147 -0.07557 0.09261 65 2PZ 0.03828 -0.07861 -0.15174 0.09184 -0.03239 66 3S 0.02033 -0.00675 0.12987 -0.11507 0.08806 67 3PX -0.00493 -0.00877 -0.04522 0.06921 -0.07050 68 3PY -0.01843 0.02641 0.06746 0.02006 0.05631 69 3PZ -0.00182 -0.00813 -0.06914 0.05469 -0.00550 70 4XX -0.00233 0.00389 -0.00529 -0.00378 0.00294 71 4YY 0.00018 -0.00194 -0.00090 0.00945 -0.00071 72 4ZZ -0.00119 0.00138 0.00089 -0.00046 -0.00620 73 4XY 0.00425 -0.00820 -0.00617 0.00135 -0.00744 74 4XZ -0.00326 0.00649 0.00256 -0.00683 0.00007 75 4YZ 0.00335 -0.00643 -0.00737 0.00084 -0.00206 76 6 C 1S -0.00347 0.00930 0.00841 -0.01017 0.00641 77 2S 0.00792 -0.01915 -0.02042 0.02553 -0.01564 78 2PX -0.00473 0.00996 0.02132 -0.01214 -0.00272 79 2PY 0.01413 -0.03815 -0.02484 0.03902 -0.02462 80 2PZ -0.00308 0.00928 -0.00256 -0.00519 0.01887 81 3S -0.01350 0.00059 -0.01132 0.07902 0.00365 82 3PX 0.00469 -0.00189 0.00846 -0.00757 -0.00009 83 3PY 0.00010 -0.01153 -0.00453 0.04059 -0.00082 84 3PZ 0.00253 0.00123 0.00296 -0.00269 -0.00016 85 4XX -0.00031 0.00102 0.00042 -0.00015 0.00105 86 4YY -0.00041 0.00092 0.00184 -0.00210 0.00158 87 4ZZ -0.00024 0.00078 0.00065 0.00005 0.00000 88 4XY 0.00179 -0.00367 -0.00464 0.00434 -0.00604 89 4XZ -0.00004 0.00022 0.00052 -0.00063 0.00038 90 4YZ 0.00137 -0.00282 -0.00598 0.00382 -0.00123 91 7 H 1S -0.00725 0.01682 -0.02828 -0.01601 -0.00893 92 2S -0.01020 0.02150 -0.04407 -0.02423 -0.01716 93 8 H 1S 0.01078 -0.02379 0.03953 0.01277 0.01909 94 2S 0.01881 -0.03590 0.07197 -0.00802 0.04013 95 9 H 1S 0.01124 -0.02469 -0.03846 0.01483 -0.02903 96 2S 0.02036 -0.03633 -0.07440 -0.00998 -0.05440 97 10 H 1S -0.00877 0.01999 0.02590 -0.02210 0.02038 98 2S -0.01160 0.02373 0.04198 -0.03319 0.03423 99 11 O 1S 0.01187 -0.01328 -0.00380 -0.04814 0.00348 100 2S -0.02038 0.02305 0.00909 0.11031 -0.01008 101 2PX 0.00968 -0.01826 0.14979 -0.05622 -0.10936 102 2PY 0.10128 -0.21849 -0.05418 -0.38651 0.05524 103 2PZ -0.00766 0.01503 -0.11120 0.05323 0.23609 104 3S -0.01282 -0.03473 -0.00166 0.02670 0.00704 105 3PX 0.00493 -0.00837 0.07892 -0.03098 -0.07880 106 3PY 0.05718 -0.11196 -0.02860 -0.20308 0.03005 107 3PZ -0.00424 0.00749 -0.07936 0.03093 0.13892 108 4XX 0.00412 -0.00509 -0.00275 -0.00498 0.00026 109 4YY -0.00903 0.01950 0.00502 0.02180 -0.00513 110 4ZZ 0.00413 -0.00502 -0.00068 -0.00457 0.00212 111 4XY -0.00130 0.00250 -0.01604 0.00452 0.00318 112 4XZ 0.00010 -0.00028 0.00147 -0.00136 -0.00197 113 4YZ 0.00107 -0.00185 0.00315 -0.00399 -0.01893 114 12 O 1S -0.00036 0.00095 -0.00021 0.00037 0.00027 115 2S -0.00070 0.00008 0.00094 0.00242 -0.00054 116 2PX 0.00027 -0.00025 -0.00205 0.00215 0.01485 117 2PY -0.00207 0.00770 0.00056 -0.00832 0.00202 118 2PZ -0.00096 0.00090 0.00949 -0.00437 -0.01354 119 3S 0.01007 -0.01475 -0.00051 -0.01310 -0.00348 120 3PX -0.00026 0.00055 0.00216 0.00211 0.01332 121 3PY 0.00089 0.00135 0.00026 -0.00895 0.00173 122 3PZ -0.00059 0.00012 0.00880 -0.00315 -0.00844 123 4XX -0.00071 0.00073 0.00024 0.00113 -0.00005 124 4YY -0.00048 0.00073 -0.00005 0.00028 0.00036 125 4ZZ -0.00064 0.00056 0.00012 0.00126 -0.00019 126 4XY 0.00000 -0.00007 -0.00076 0.00039 0.00043 127 4XZ -0.00013 0.00025 -0.00009 -0.00014 0.00026 128 4YZ -0.00006 0.00018 0.00018 -0.00033 -0.00119 129 13 C 1S -0.00067 0.00190 -0.00290 -0.00115 0.00352 130 2S 0.00120 -0.00328 0.00736 0.00249 -0.00935 131 2PX 0.00310 -0.01031 0.00847 0.00757 -0.01036 132 2PY 0.00243 -0.00517 0.00850 0.00590 0.00233 133 2PZ -0.00085 0.00175 -0.00937 0.00000 0.00451 134 3S 0.00203 -0.00260 0.00399 -0.00725 -0.00962 135 3PX 0.00195 -0.00688 0.01476 0.00764 -0.01109 136 3PY 0.00279 -0.00539 0.01123 -0.00088 0.00688 137 3PZ -0.00282 0.00234 0.00311 -0.00145 -0.00593 138 4XX -0.00009 0.00012 -0.00047 -0.00004 0.00001 139 4YY -0.00002 -0.00011 0.00074 -0.00017 -0.00029 140 4ZZ -0.00012 0.00040 -0.00064 -0.00030 0.00018 141 4XY -0.00010 -0.00018 -0.00032 0.00014 0.00138 142 4XZ 0.00035 -0.00056 0.00092 0.00039 -0.00129 143 4YZ -0.00032 0.00067 -0.00041 -0.00043 -0.00113 144 14 H 1S 0.00141 -0.00555 0.00414 0.00423 -0.00531 145 2S 0.00305 -0.00548 -0.00643 0.00387 0.00516 146 15 H 1S -0.00137 0.00419 -0.00748 -0.00264 0.00530 147 2S -0.00018 0.00267 -0.00926 0.00019 0.01089 148 16 C 1S -0.00136 0.00291 -0.00504 -0.00171 0.00135 149 2S 0.00342 -0.00666 0.01265 0.00175 -0.00215 150 2PX 0.00460 -0.01563 0.00601 0.01170 0.02294 151 2PY 0.00026 -0.00254 0.00777 -0.00197 -0.00875 152 2PZ -0.00036 0.00200 0.01041 -0.00275 -0.01906 153 3S -0.00371 -0.00012 0.02679 0.01248 -0.03183 154 3PX 0.00522 -0.00885 -0.01253 0.01094 0.02534 155 3PY 0.00388 -0.00114 0.00130 -0.00159 -0.00027 156 3PZ -0.00102 0.00611 -0.00398 0.00072 -0.01374 157 4XX -0.00088 0.00152 -0.00360 -0.00099 0.00137 158 4YY 0.00007 -0.00044 0.00203 -0.00009 -0.00126 159 4ZZ 0.00015 -0.00077 0.00124 0.00036 0.00121 160 4XY -0.00026 0.00060 -0.00059 -0.00055 -0.00007 161 4XZ -0.00012 0.00001 0.00175 -0.00019 -0.00173 162 4YZ 0.00007 -0.00033 0.00066 0.00006 -0.00002 163 17 H 1S 0.00128 -0.00488 0.01381 0.00090 -0.00775 164 2S 0.00096 -0.00688 0.00426 -0.00508 0.00806 165 18 C 1S 0.00036 -0.00219 0.00195 0.00124 0.00113 166 2S -0.00277 0.00558 -0.00563 -0.00377 -0.00609 167 2PX -0.00023 0.00009 0.00831 -0.00125 -0.00477 168 2PY -0.00030 0.00341 -0.00271 -0.00122 -0.00076 169 2PZ -0.00175 0.00789 -0.01455 -0.00407 -0.00121 170 3S 0.00719 -0.00454 -0.01581 0.00637 0.02228 171 3PX 0.00426 -0.00545 0.00628 0.00302 0.00735 172 3PY -0.00289 0.00595 -0.00914 -0.00436 -0.00508 173 3PZ 0.00133 0.00291 -0.01848 -0.00061 0.00973 174 4XX 0.00022 -0.00049 0.00018 0.00055 0.00092 175 4YY -0.00025 0.00014 -0.00016 -0.00007 -0.00060 176 4ZZ -0.00030 0.00056 -0.00039 -0.00027 -0.00065 177 4XY 0.00015 -0.00032 0.00004 0.00028 0.00088 178 4XZ 0.00002 0.00041 -0.00068 -0.00034 -0.00060 179 4YZ -0.00011 0.00036 0.00001 -0.00046 -0.00139 180 19 H 1S 0.00000 0.00008 -0.00132 0.00042 0.00062 181 2S 0.00176 -0.00263 0.00177 0.00296 0.00597 182 20 C 1S 0.00056 -0.00120 -0.00080 0.00124 0.00310 183 2S -0.00121 0.00285 -0.00142 -0.00433 -0.00735 184 2PX -0.00340 0.01021 -0.00147 -0.01044 -0.02074 185 2PY -0.00124 0.00432 0.00079 -0.00491 -0.00873 186 2PZ 0.00207 -0.00746 0.00416 0.00707 0.01612 187 3S -0.00022 -0.00032 0.01434 0.00282 -0.00300 188 3PX -0.00341 0.00941 -0.00069 -0.01262 -0.01882 189 3PY 0.00030 -0.00189 0.01153 0.00820 -0.00303 190 3PZ 0.00217 -0.00671 0.00638 0.00385 0.01383 191 4XX 0.00040 -0.00055 -0.00023 0.00048 0.00140 192 4YY 0.00013 -0.00020 0.00020 -0.00012 -0.00015 193 4ZZ -0.00010 0.00055 -0.00088 -0.00081 -0.00069 194 4XY 0.00015 -0.00031 0.00052 0.00018 -0.00016 195 4XZ -0.00006 -0.00012 0.00022 0.00004 -0.00114 196 4YZ -0.00015 0.00034 -0.00016 -0.00031 -0.00025 197 21 H 1S 0.00039 -0.00211 0.00090 0.00202 0.00249 198 2S 0.00145 -0.00499 0.00407 0.00690 0.00103 199 22 C 1S 0.00004 0.00053 -0.00015 0.00020 0.00065 200 2S 0.00026 -0.00175 0.00040 0.00138 -0.00072 201 2PX -0.00269 0.00614 -0.00113 -0.00794 -0.02109 202 2PY -0.00121 0.00087 -0.00084 -0.00209 -0.00366 203 2PZ 0.00343 -0.00788 -0.00177 0.00975 0.02453 204 3S -0.00402 0.00576 -0.00490 -0.01296 -0.01206 205 3PX -0.00412 0.00882 -0.00493 -0.01369 -0.02211 206 3PY -0.00245 0.00464 -0.00493 -0.00705 -0.00885 207 3PZ 0.00121 -0.00341 0.00106 0.00290 0.01179 208 4XX -0.00008 0.00039 -0.00011 -0.00036 -0.00072 209 4YY -0.00002 0.00002 -0.00017 0.00005 -0.00014 210 4ZZ 0.00005 -0.00022 0.00005 0.00041 0.00072 211 4XY 0.00002 -0.00004 0.00048 0.00003 -0.00004 212 4XZ -0.00004 0.00008 0.00006 -0.00023 -0.00026 213 4YZ -0.00017 0.00061 -0.00076 -0.00046 -0.00046 214 23 H 1S -0.00013 0.00076 0.00097 -0.00055 -0.00111 215 2S -0.00149 0.00427 -0.00227 -0.00491 -0.00568 51 52 53 54 55 51 3S 0.22567 52 3PX -0.00905 0.04067 53 3PY -0.05926 0.00234 0.03597 54 3PZ 0.00694 -0.02830 -0.00079 0.06508 55 4XX -0.00596 0.00138 0.00512 -0.00032 0.00216 56 4YY -0.00696 -0.00132 -0.00312 0.00094 -0.00121 57 4ZZ -0.00805 0.00080 0.00474 -0.00101 0.00096 58 4XY -0.00135 0.00499 0.00054 -0.00220 0.00031 59 4XZ 0.00384 -0.00045 -0.00010 0.00093 0.00018 60 4YZ -0.00023 -0.00195 0.00034 0.00669 0.00020 61 5 C 1S 0.00313 0.00377 0.00176 0.00194 -0.00219 62 2S 0.01924 0.00032 -0.01529 0.00318 0.00273 63 2PX -0.09753 0.00641 0.04173 -0.02863 0.00886 64 2PY 0.06809 0.01745 0.02334 0.01188 0.00458 65 2PZ -0.07758 -0.02279 0.03680 0.01310 -0.00338 66 3S -0.01843 -0.00181 0.01047 -0.01338 0.00509 67 3PX -0.01280 0.00270 0.00474 -0.00970 0.00291 68 3PY 0.01543 0.00600 0.00181 0.01033 -0.00006 69 3PZ -0.01307 -0.01217 0.00735 0.00957 -0.00460 70 4XX 0.00314 -0.00151 0.00064 0.00208 0.00014 71 4YY -0.00254 -0.00033 -0.00059 0.00049 -0.00032 72 4ZZ 0.00151 0.00160 0.00032 -0.00256 -0.00003 73 4XY -0.00848 -0.00044 0.00317 -0.00283 0.00027 74 4XZ 0.00436 0.00077 -0.00068 -0.00074 0.00022 75 4YZ -0.00592 -0.00210 0.00219 0.00040 0.00058 76 6 C 1S 0.00123 0.00315 0.00832 0.00020 0.00049 77 2S -0.01520 -0.00891 -0.01165 -0.00323 -0.00100 78 2PX 0.04435 0.02188 -0.00829 0.01384 0.00461 79 2PY -0.05202 -0.01060 -0.02478 -0.00579 -0.00250 80 2PZ 0.02570 0.01402 -0.00009 0.00973 -0.00626 81 3S 0.00233 -0.01710 -0.01666 0.00258 -0.00271 82 3PX 0.00939 0.00979 -0.00138 0.00877 0.00319 83 3PY -0.01716 0.00159 -0.00919 0.00647 -0.00124 84 3PZ 0.00367 0.01087 0.00195 -0.00165 -0.00422 85 4XX 0.00102 0.00054 0.00101 0.00054 0.00004 86 4YY 0.00034 0.00006 -0.00053 0.00015 0.00008 87 4ZZ 0.00121 0.00041 0.00054 0.00001 0.00001 88 4XY -0.00524 -0.00055 0.00219 -0.00154 0.00038 89 4XZ 0.00079 0.00048 0.00002 0.00032 0.00003 90 4YZ -0.00403 -0.00136 0.00178 0.00011 -0.00014 91 7 H 1S 0.03884 -0.01629 -0.00020 -0.00424 0.00110 92 2S 0.03596 -0.01922 0.00009 -0.00688 0.00110 93 8 H 1S -0.04167 0.01059 0.02963 0.00257 0.00369 94 2S -0.03913 0.01111 0.02479 -0.00027 0.00222 95 9 H 1S -0.04010 -0.00238 0.03174 -0.00723 0.00562 96 2S -0.04371 -0.00219 0.03070 -0.00845 0.00557 97 10 H 1S 0.04606 0.01497 -0.00466 0.01106 0.00002 98 2S 0.04563 0.01735 -0.00638 0.01354 -0.00011 99 11 O 1S 0.03130 -0.00045 0.00298 0.00021 0.00574 100 2S -0.08068 -0.00113 -0.03149 -0.00026 -0.01260 101 2PX -0.03214 0.11644 0.01408 -0.04578 0.00988 102 2PY -0.15311 -0.00404 0.05493 0.01284 0.01970 103 2PZ 0.01511 -0.04634 -0.00676 0.15488 -0.00105 104 3S -0.13691 -0.00394 -0.03497 0.00488 -0.01077 105 3PX -0.01989 0.07447 0.01013 -0.02806 0.00667 106 3PY -0.08118 -0.00244 0.03094 0.00711 0.01033 107 3PZ 0.00817 -0.02818 -0.00472 0.09750 -0.00054 108 4XX -0.00150 -0.00063 0.00258 0.00010 0.00059 109 4YY 0.01505 0.00108 -0.00374 -0.00181 -0.00115 110 4ZZ -0.00187 0.00003 0.00228 0.00088 0.00046 111 4XY 0.00246 -0.00720 -0.00077 0.00340 -0.00050 112 4XZ 0.00019 0.00091 0.00052 -0.00121 0.00015 113 4YZ -0.00180 0.00340 0.00063 -0.01000 0.00017 114 12 O 1S -0.00332 0.00010 0.00183 -0.00013 0.00011 115 2S 0.00611 -0.00022 0.00102 -0.00041 -0.00033 116 2PX 0.00478 0.02942 -0.00238 0.02447 -0.00038 117 2PY 0.00346 0.00052 0.01806 -0.00298 -0.00051 118 2PZ 0.00344 0.02346 -0.00100 0.01508 0.00012 119 3S -0.00861 0.00011 -0.00895 -0.00083 -0.00044 120 3PX 0.00362 0.02138 -0.00090 0.01762 -0.00029 121 3PY -0.00174 0.00048 0.00759 -0.00140 -0.00043 122 3PZ 0.00396 0.01669 -0.00254 0.01083 -0.00008 123 4XX 0.00074 -0.00012 -0.00016 -0.00005 0.00002 124 4YY 0.00038 -0.00001 0.00173 -0.00011 0.00001 125 4ZZ 0.00062 0.00014 -0.00021 0.00008 -0.00006 126 4XY 0.00010 0.00077 -0.00017 0.00089 -0.00002 127 4XZ 0.00040 -0.00001 0.00004 0.00008 0.00001 128 4YZ -0.00022 0.00086 0.00037 0.00029 0.00003 129 13 C 1S -0.00143 0.00070 -0.00158 0.00234 0.00023 130 2S 0.00174 0.00106 0.00346 -0.00481 -0.00092 131 2PX 0.00015 0.00114 0.00743 -0.00349 0.00000 132 2PY -0.02146 0.00762 0.01773 0.00259 -0.00032 133 2PZ 0.00060 -0.00063 -0.01070 0.00515 0.00127 134 3S 0.00064 -0.00028 0.00518 -0.00379 0.00031 135 3PX -0.00048 0.00507 0.00266 -0.00583 0.00042 136 3PY -0.01230 0.00484 0.00935 0.00268 -0.00013 137 3PZ 0.00647 0.00121 -0.00899 -0.00233 0.00010 138 4XX -0.00001 -0.00011 -0.00025 0.00044 -0.00003 139 4YY 0.00020 0.00017 0.00027 -0.00025 -0.00011 140 4ZZ 0.00013 0.00002 -0.00037 -0.00012 0.00017 141 4XY 0.00055 -0.00023 -0.00017 0.00061 0.00017 142 4XZ -0.00010 0.00019 0.00045 -0.00043 -0.00022 143 4YZ 0.00104 -0.00029 -0.00082 -0.00038 -0.00013 144 14 H 1S 0.00026 -0.00015 0.00282 -0.00113 -0.00072 145 2S -0.00408 -0.00323 0.00435 0.00374 -0.00169 146 15 H 1S 0.00064 -0.00070 -0.00670 0.00259 0.00113 147 2S -0.00374 -0.00039 -0.00330 0.00431 0.00259 148 16 C 1S 0.00388 -0.00155 -0.00137 0.00324 -0.00072 149 2S -0.00965 0.00923 0.00998 -0.00500 0.00069 150 2PX -0.00579 0.00139 0.02081 0.00651 0.00499 151 2PY 0.00777 0.00454 -0.00169 -0.00256 0.00018 152 2PZ -0.00870 0.00455 0.01379 -0.00212 -0.00423 153 3S 0.00326 0.01673 0.00367 -0.02074 0.00060 154 3PX -0.00163 -0.00539 0.00850 0.01175 0.00304 155 3PY -0.00059 0.00375 0.00422 0.00167 0.00101 156 3PZ -0.00179 0.00144 0.00399 0.00002 -0.00295 157 4XX 0.00045 -0.00116 -0.00033 0.00153 0.00018 158 4YY 0.00066 0.00048 0.00030 -0.00089 -0.00015 159 4ZZ -0.00046 0.00012 -0.00013 0.00001 0.00010 160 4XY 0.00067 -0.00026 -0.00047 0.00005 -0.00005 161 4XZ 0.00073 0.00058 -0.00073 -0.00108 -0.00031 162 4YZ 0.00040 0.00008 -0.00050 -0.00038 0.00005 163 17 H 1S 0.00175 0.00629 0.00521 -0.00466 -0.00024 164 2S 0.00170 -0.00546 -0.00142 0.00173 -0.00174 165 18 C 1S 0.00498 -0.00131 -0.00061 -0.00138 0.00024 166 2S 0.00632 -0.00279 -0.00702 -0.00232 -0.00090 167 2PX 0.01329 0.00193 -0.01778 -0.01256 -0.00132 168 2PY -0.00835 0.00608 -0.00294 0.00112 -0.00028 169 2PZ -0.01097 -0.00278 -0.00016 0.00713 0.00047 170 3S -0.00850 -0.00636 0.00088 0.01481 0.00038 171 3PX 0.00350 0.00125 -0.00620 -0.00165 -0.00072 172 3PY 0.00318 -0.00040 -0.00441 -0.00012 -0.00041 173 3PZ -0.01049 -0.00531 0.00505 0.01196 0.00107 174 4XX -0.00048 0.00024 0.00033 0.00002 0.00023 175 4YY 0.00062 -0.00009 0.00004 -0.00001 -0.00006 176 4ZZ -0.00021 0.00006 0.00013 0.00004 -0.00018 177 4XY -0.00024 -0.00006 -0.00003 0.00036 0.00019 178 4XZ -0.00008 0.00009 -0.00006 -0.00002 -0.00013 179 4YZ 0.00095 -0.00007 -0.00078 -0.00091 -0.00019 180 19 H 1S -0.00346 0.00168 0.00406 0.00239 -0.00018 181 2S -0.00722 0.00232 0.00711 0.00421 0.00005 182 20 C 1S -0.00158 -0.00117 0.00181 0.00067 0.00057 183 2S 0.00600 0.00093 -0.00563 -0.00123 -0.00098 184 2PX 0.01739 -0.00523 -0.00365 -0.01495 -0.00081 185 2PY 0.00717 -0.00145 0.00155 -0.00598 -0.00036 186 2PZ 0.00618 -0.00553 -0.00606 0.00566 0.00043 187 3S 0.00526 0.00541 -0.00367 -0.00125 -0.00146 188 3PX 0.00968 -0.00099 -0.00209 -0.00983 -0.00109 189 3PY 0.00125 0.00135 -0.00126 -0.00394 -0.00051 190 3PZ 0.00082 -0.00039 -0.00238 0.00521 0.00027 191 4XX -0.00164 0.00014 0.00108 0.00098 0.00029 192 4YY 0.00013 -0.00013 -0.00005 -0.00024 -0.00012 193 4ZZ 0.00103 -0.00038 -0.00044 -0.00058 -0.00001 194 4XY -0.00012 0.00011 0.00010 -0.00034 0.00002 195 4XZ 0.00036 0.00019 -0.00043 -0.00036 -0.00025 196 4YZ 0.00044 -0.00009 -0.00001 -0.00004 -0.00001 197 21 H 1S 0.00049 -0.00026 -0.00392 0.00178 -0.00047 198 2S -0.00207 -0.00198 -0.00356 -0.00076 -0.00041 199 22 C 1S -0.00349 0.00179 0.00058 0.00012 0.00003 200 2S -0.00006 -0.00035 0.00033 0.00175 -0.00025 201 2PX 0.00855 0.00460 -0.00695 -0.01033 -0.00324 202 2PY 0.01234 -0.00713 -0.00052 -0.00329 -0.00021 203 2PZ -0.02246 0.00268 0.01115 0.01953 0.00344 204 3S 0.00875 -0.00024 -0.00220 -0.00239 0.00011 205 3PX 0.01254 0.00146 -0.00761 -0.01070 -0.00267 206 3PY 0.01050 -0.00356 -0.00230 -0.00448 -0.00026 207 3PZ -0.01213 0.00195 0.00698 0.00911 0.00288 208 4XX 0.00006 0.00015 0.00008 -0.00048 -0.00001 209 4YY 0.00026 -0.00022 -0.00031 -0.00010 -0.00004 210 4ZZ -0.00028 0.00000 -0.00005 0.00038 0.00000 211 4XY 0.00078 -0.00016 -0.00069 -0.00063 -0.00006 212 4XZ 0.00006 0.00020 -0.00018 0.00004 -0.00007 213 4YZ -0.00003 -0.00029 0.00003 -0.00003 0.00000 214 23 H 1S 0.00182 -0.00066 -0.00246 -0.00221 -0.00022 215 2S 0.00505 -0.00141 -0.00405 -0.00455 -0.00039 56 57 58 59 60 56 4YY 0.00226 57 4ZZ -0.00070 0.00175 58 4XY -0.00005 -0.00041 0.00399 59 4XZ -0.00055 0.00030 -0.00030 0.00058 60 4YZ 0.00005 -0.00019 0.00133 0.00020 0.00308 61 5 C 1S 0.00072 -0.00143 0.00646 -0.00363 0.00457 62 2S -0.00218 0.00156 -0.01269 0.00648 -0.00887 63 2PX 0.00119 -0.00320 0.00921 -0.00193 0.01243 64 2PY -0.01245 0.00403 -0.00642 0.00646 -0.00399 65 2PZ 0.00156 0.00816 0.01353 0.00097 0.00155 66 3S -0.00454 0.00763 -0.02707 0.00678 -0.02058 67 3PX 0.00123 -0.00510 0.00429 -0.00131 0.00744 68 3PY -0.00171 -0.00043 0.00004 0.00153 0.00022 69 3PZ 0.00118 0.00368 0.00744 0.00073 -0.00063 70 4XX -0.00037 0.00006 0.00012 0.00018 0.00021 71 4YY 0.00057 -0.00031 0.00030 -0.00023 0.00019 72 4ZZ -0.00014 -0.00002 0.00034 -0.00007 0.00005 73 4XY -0.00007 0.00058 0.00058 0.00005 -0.00015 74 4XZ -0.00046 0.00004 -0.00015 0.00041 -0.00013 75 4YZ -0.00001 0.00000 -0.00025 0.00002 0.00063 76 6 C 1S -0.00171 0.00078 -0.00007 0.00051 0.00016 77 2S 0.00375 -0.00153 0.00020 -0.00119 -0.00034 78 2PX -0.00081 -0.00473 -0.00396 -0.00077 0.00613 79 2PY 0.00901 -0.00241 -0.00166 -0.00149 -0.00132 80 2PZ -0.00073 0.00727 0.00656 0.00142 -0.00633 81 3S 0.00423 -0.00440 0.00752 -0.00251 0.00452 82 3PX 0.00036 -0.00316 -0.00281 -0.00050 0.00448 83 3PY 0.00325 -0.00204 0.00494 -0.00099 0.00429 84 3PZ 0.00009 0.00483 0.00546 0.00075 -0.00448 85 4XX -0.00028 0.00009 0.00015 0.00003 -0.00004 86 4YY 0.00007 0.00001 -0.00024 0.00013 -0.00019 87 4ZZ -0.00017 0.00002 0.00000 0.00002 0.00014 88 4XY 0.00005 -0.00016 0.00034 -0.00006 0.00051 89 4XZ -0.00012 0.00002 0.00000 0.00002 0.00009 90 4YZ 0.00007 0.00031 0.00059 0.00004 -0.00001 91 7 H 1S -0.00238 -0.00005 0.00076 -0.00023 -0.00039 92 2S -0.00297 0.00016 0.00235 0.00010 0.00064 93 8 H 1S -0.00366 0.00529 -0.00326 0.00554 0.00077 94 2S -0.00283 0.00593 -0.00818 0.00383 -0.00403 95 9 H 1S -0.00409 0.00333 0.00171 0.00408 0.00140 96 2S -0.00358 0.00300 0.00728 0.00228 0.00557 97 10 H 1S -0.00227 0.00050 -0.00084 0.00031 -0.00019 98 2S -0.00287 0.00097 -0.00294 0.00078 -0.00120 99 11 O 1S -0.01313 0.00484 -0.00186 0.00151 0.00129 100 2S 0.02427 -0.01075 0.00390 -0.00334 -0.00263 101 2PX -0.00585 -0.00077 0.04609 -0.00277 0.01104 102 2PY -0.00717 0.01850 -0.00618 0.00391 0.00315 103 2PZ 0.00382 -0.00527 0.01140 0.00291 0.03894 104 3S 0.02861 -0.00834 0.00265 -0.00359 -0.00196 105 3PX -0.00394 -0.00099 0.03299 -0.00200 0.00848 106 3PY -0.00361 0.00959 -0.00357 0.00230 0.00160 107 3PZ 0.00258 -0.00345 0.00876 0.00196 0.02730 108 4XX -0.00062 0.00050 -0.00031 0.00007 0.00001 109 4YY -0.00004 -0.00120 0.00047 -0.00010 -0.00031 110 4ZZ -0.00050 0.00050 -0.00001 0.00009 0.00028 111 4XY 0.00031 -0.00014 -0.00168 0.00012 -0.00003 112 4XZ -0.00025 0.00014 0.00011 0.00004 -0.00014 113 4YZ -0.00023 0.00030 -0.00004 -0.00018 -0.00172 114 12 O 1S -0.00037 0.00009 -0.00001 -0.00004 0.00003 115 2S 0.00117 -0.00009 0.00011 -0.00006 -0.00016 116 2PX -0.00080 0.00163 0.00172 0.00025 -0.00396 117 2PY 0.00251 0.00055 0.00063 -0.00042 -0.00086 118 2PZ 0.00093 -0.00158 -0.00345 -0.00021 0.00476 119 3S 0.00210 -0.00001 -0.00021 -0.00024 0.00032 120 3PX -0.00062 0.00127 0.00099 0.00021 -0.00339 121 3PY 0.00175 0.00036 0.00033 -0.00032 -0.00055 122 3PZ 0.00078 -0.00119 -0.00293 -0.00016 0.00357 123 4XX -0.00008 -0.00006 -0.00002 0.00001 0.00000 124 4YY 0.00005 0.00005 0.00004 -0.00001 -0.00006 125 4ZZ -0.00005 -0.00001 0.00003 0.00001 -0.00002 126 4XY -0.00002 0.00004 0.00011 0.00000 -0.00012 127 4XZ -0.00006 0.00002 0.00003 0.00001 -0.00004 128 4YZ 0.00002 -0.00006 -0.00009 -0.00001 0.00018 129 13 C 1S -0.00016 -0.00013 0.00029 0.00014 -0.00031 130 2S 0.00021 0.00056 -0.00075 -0.00007 0.00101 131 2PX 0.00007 -0.00013 -0.00021 -0.00131 0.00052 132 2PY -0.00045 0.00046 -0.00042 -0.00068 -0.00111 133 2PZ -0.00038 -0.00138 0.00093 -0.00022 -0.00054 134 3S -0.00073 0.00039 -0.00217 0.00022 0.00106 135 3PX 0.00033 -0.00083 0.00034 -0.00114 0.00031 136 3PY -0.00033 0.00067 -0.00123 -0.00008 -0.00091 137 3PZ 0.00036 -0.00104 -0.00082 0.00007 0.00184 138 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00005 139 4YY 0.00002 0.00010 -0.00008 0.00004 0.00006 140 4ZZ -0.00005 -0.00010 0.00010 -0.00001 -0.00008 141 4XY -0.00007 -0.00012 0.00011 -0.00010 -0.00018 142 4XZ 0.00005 0.00016 -0.00016 0.00002 0.00018 143 4YZ 0.00006 0.00006 -0.00008 0.00012 0.00020 144 14 H 1S 0.00011 0.00042 -0.00026 -0.00059 0.00023 145 2S -0.00015 0.00207 0.00072 0.00003 -0.00145 146 15 H 1S -0.00039 -0.00092 0.00080 0.00013 -0.00076 147 2S -0.00076 -0.00160 0.00217 -0.00052 -0.00263 148 16 C 1S -0.00005 -0.00006 -0.00032 0.00062 0.00055 149 2S -0.00011 0.00028 0.00044 -0.00118 -0.00089 150 2PX -0.00236 -0.00253 0.00246 -0.00309 -0.00507 151 2PY 0.00016 -0.00022 0.00022 -0.00033 0.00076 152 2PZ 0.00095 0.00263 -0.00248 0.00156 0.00349 153 3S 0.00008 -0.00093 0.00272 -0.00185 -0.00094 154 3PX -0.00113 -0.00222 0.00126 -0.00220 -0.00259 155 3PY -0.00117 0.00014 0.00186 -0.00025 -0.00046 156 3PZ 0.00074 0.00149 0.00033 0.00119 0.00350 157 4XX -0.00009 -0.00012 0.00014 0.00006 0.00004 158 4YY 0.00005 0.00009 -0.00008 -0.00002 0.00008 159 4ZZ -0.00006 0.00001 -0.00002 0.00000 -0.00019 160 4XY -0.00002 0.00004 -0.00007 0.00007 0.00007 161 4XZ 0.00012 0.00011 -0.00014 -0.00001 0.00012 162 4YZ 0.00004 -0.00005 0.00004 -0.00005 -0.00005 163 17 H 1S 0.00019 0.00026 -0.00030 -0.00060 0.00031 164 2S 0.00173 0.00074 -0.00487 0.00043 0.00126 165 18 C 1S -0.00013 -0.00012 0.00013 0.00007 -0.00020 166 2S 0.00042 0.00003 0.00005 0.00021 0.00080 167 2PX 0.00088 0.00046 -0.00062 -0.00007 0.00039 168 2PY 0.00056 0.00033 -0.00013 0.00026 0.00029 169 2PZ 0.00018 0.00021 0.00019 0.00106 0.00109 170 3S -0.00004 -0.00059 0.00051 -0.00043 0.00025 171 3PX 0.00026 0.00031 -0.00038 -0.00034 -0.00013 172 3PY 0.00039 0.00006 0.00027 0.00039 0.00134 173 3PZ -0.00024 -0.00033 0.00014 0.00041 0.00053 174 4XX -0.00007 -0.00010 0.00013 -0.00012 -0.00024 175 4YY 0.00001 -0.00001 -0.00001 -0.00002 0.00006 176 4ZZ 0.00006 0.00011 -0.00011 0.00010 0.00016 177 4XY -0.00004 -0.00009 0.00007 -0.00006 -0.00016 178 4XZ 0.00005 0.00005 -0.00001 0.00002 0.00013 179 4YZ 0.00010 0.00009 -0.00007 0.00008 0.00026 180 19 H 1S -0.00006 -0.00004 0.00008 -0.00021 -0.00020 181 2S -0.00026 0.00008 -0.00031 -0.00028 -0.00078 182 20 C 1S 0.00008 -0.00023 0.00029 -0.00028 -0.00058 183 2S 0.00019 0.00075 -0.00059 0.00067 0.00129 184 2PX 0.00040 0.00078 -0.00095 0.00160 0.00261 185 2PY 0.00025 0.00058 -0.00068 0.00070 0.00117 186 2PZ 0.00029 -0.00058 0.00043 -0.00072 -0.00161 187 3S 0.00080 0.00052 -0.00092 0.00056 0.00228 188 3PX 0.00015 0.00120 -0.00134 0.00183 0.00312 189 3PY 0.00093 -0.00055 -0.00002 -0.00026 0.00120 190 3PZ 0.00007 -0.00010 0.00020 -0.00063 -0.00200 191 4XX -0.00011 -0.00012 0.00008 -0.00011 -0.00033 192 4YY 0.00003 0.00007 -0.00005 0.00002 0.00006 193 4ZZ -0.00002 0.00002 0.00000 0.00005 0.00008 194 4XY 0.00005 -0.00001 0.00000 -0.00002 -0.00001 195 4XZ 0.00009 0.00011 -0.00007 0.00005 0.00028 196 4YZ -0.00001 0.00003 -0.00002 0.00005 0.00006 197 21 H 1S 0.00012 0.00003 0.00005 -0.00012 0.00001 198 2S 0.00054 -0.00067 0.00007 -0.00063 0.00041 199 22 C 1S 0.00005 0.00010 -0.00006 0.00006 -0.00005 200 2S -0.00009 -0.00013 0.00002 -0.00020 0.00017 201 2PX 0.00076 0.00170 -0.00108 0.00106 0.00370 202 2PY -0.00022 -0.00018 0.00005 0.00002 0.00037 203 2PZ -0.00129 -0.00161 0.00124 -0.00158 -0.00414 204 3S -0.00066 0.00035 0.00017 0.00054 0.00091 205 3PX 0.00046 0.00169 -0.00072 0.00134 0.00331 206 3PY -0.00020 0.00018 0.00020 0.00035 0.00076 207 3PZ -0.00120 -0.00114 0.00087 -0.00093 -0.00323 208 4XX 0.00001 0.00004 -0.00004 0.00006 0.00006 209 4YY 0.00002 -0.00001 0.00002 0.00000 0.00003 210 4ZZ 0.00002 0.00000 -0.00001 -0.00001 -0.00006 211 4XY 0.00005 0.00002 -0.00005 0.00000 0.00000 212 4XZ 0.00002 0.00005 -0.00003 0.00003 0.00007 213 4YZ 0.00001 0.00003 0.00000 0.00009 0.00010 214 23 H 1S 0.00031 0.00011 -0.00018 0.00028 0.00030 215 2S 0.00025 0.00039 -0.00017 0.00061 0.00066 61 62 63 64 65 61 5 C 1S 2.05488 62 2S -0.06574 0.33152 63 2PX -0.00144 0.00055 0.38169 64 2PY -0.00125 0.00082 0.00498 0.44170 65 2PZ -0.00041 -0.00136 0.05073 0.00246 0.35288 66 3S -0.19989 0.32136 -0.04481 0.08110 -0.03012 67 3PX 0.00666 -0.00062 0.18112 -0.01416 -0.02128 68 3PY 0.00006 0.00777 -0.00920 0.11831 -0.00422 69 3PZ 0.00308 0.00234 -0.02286 -0.00793 0.19447 70 4XX -0.01656 -0.00528 -0.00036 0.01189 0.00350 71 4YY -0.01817 -0.00063 0.00174 -0.01162 0.00145 72 4ZZ -0.01421 -0.01001 0.00184 0.00669 -0.00204 73 4XY -0.00168 0.00321 0.00846 0.00095 0.01510 74 4XZ -0.00448 0.00901 0.00226 0.01010 0.00008 75 4YZ -0.00124 0.00242 0.01510 0.00108 -0.00056 76 6 C 1S 0.01890 -0.03858 0.00062 0.08565 0.00082 77 2S -0.03858 0.06917 0.00125 -0.17172 -0.00061 78 2PX 0.00062 0.00126 0.12714 -0.00183 -0.12933 79 2PY -0.08565 0.17172 0.00181 -0.32412 0.00261 80 2PZ 0.00082 -0.00060 -0.12933 -0.00263 0.20354 81 3S 0.02136 -0.01376 -0.01266 -0.13543 -0.00305 82 3PX -0.00636 0.00665 0.08069 -0.01318 -0.09022 83 3PY -0.00238 0.01747 0.01572 -0.09419 0.01012 84 3PZ -0.00393 0.00164 -0.08812 -0.01109 0.13409 85 4XX 0.00298 -0.00662 -0.00096 0.01057 0.00177 86 4YY -0.00578 0.01027 -0.00025 -0.00542 -0.00018 87 4ZZ 0.00263 -0.00570 0.00138 0.00909 -0.00095 88 4XY -0.00006 -0.00005 0.01407 0.00156 0.00061 89 4XZ 0.00085 -0.00197 0.00036 0.00292 -0.00076 90 4YZ -0.00009 -0.00004 0.00051 0.00080 0.01379 91 7 H 1S 0.00027 -0.00066 -0.00287 -0.00590 0.00480 92 2S 0.00433 -0.00900 -0.00426 -0.00108 0.01707 93 8 H 1S -0.00639 0.01466 -0.02292 0.00990 -0.01412 94 2S -0.01322 0.02771 -0.05697 0.02702 -0.02682 95 9 H 1S -0.06142 0.11783 0.18292 0.14459 0.13430 96 2S -0.01091 0.02323 0.15807 0.10740 0.11585 97 10 H 1S 0.01313 -0.02727 -0.01364 0.04218 -0.01246 98 2S 0.01514 -0.02757 -0.03304 0.07028 -0.02576 99 11 O 1S -0.00270 0.00604 -0.00179 0.01109 -0.00263 100 2S 0.00752 -0.01592 0.00820 -0.02504 0.00973 101 2PX 0.02528 -0.05227 0.03850 -0.06073 0.04397 102 2PY -0.01468 0.02539 -0.03087 0.04290 -0.02796 103 2PZ 0.02057 -0.03877 0.04693 -0.05381 0.01082 104 3S 0.00159 -0.00253 -0.01529 -0.06120 -0.00631 105 3PX 0.02071 -0.04400 0.03189 -0.05171 0.04425 106 3PY -0.00710 0.01222 -0.01193 0.03594 -0.01505 107 3PZ 0.01624 -0.03181 0.04437 -0.04591 0.00444 108 4XX 0.00015 -0.00036 0.00208 0.00187 0.00068 109 4YY 0.00062 -0.00111 0.00067 0.00141 -0.00007 110 4ZZ 0.00015 -0.00053 0.00038 0.00129 0.00155 111 4XY 0.00019 -0.00020 0.00159 -0.00080 0.00243 112 4XZ -0.00002 0.00024 0.00033 0.00132 0.00033 113 4YZ -0.00003 -0.00016 0.00215 -0.00051 0.00044 114 12 O 1S 0.00122 -0.00293 0.00147 0.00574 0.00026 115 2S -0.00272 0.00603 -0.00279 -0.01165 0.00116 116 2PX -0.00834 0.01540 -0.03668 -0.02463 0.05038 117 2PY -0.00778 0.01970 -0.01373 -0.03343 0.01040 118 2PZ -0.00733 0.01343 0.04981 -0.03074 -0.05724 119 3S -0.00776 0.01737 -0.01031 -0.04464 -0.00839 120 3PX -0.00647 0.01288 -0.03236 -0.02009 0.03623 121 3PY -0.00565 0.01460 -0.01314 -0.02926 0.00501 122 3PZ -0.00521 0.01054 0.03536 -0.02523 -0.04584 123 4XX 0.00021 -0.00083 0.00111 0.00185 -0.00052 124 4YY 0.00009 -0.00009 -0.00027 0.00090 0.00104 125 4ZZ 0.00014 -0.00068 0.00025 0.00132 0.00097 126 4XY 0.00006 -0.00017 -0.00107 0.00013 0.00198 127 4XZ 0.00021 -0.00042 -0.00046 0.00090 0.00053 128 4YZ 0.00003 0.00001 0.00203 -0.00032 -0.00215 129 13 C 1S -0.00029 0.00200 -0.00382 -0.00064 0.00342 130 2S 0.00123 -0.00368 0.00704 0.00054 -0.00571 131 2PX 0.00319 -0.01103 0.02346 0.00191 -0.02198 132 2PY -0.00075 -0.00059 -0.00150 0.00080 -0.00073 133 2PZ 0.00121 -0.00203 0.00943 -0.00056 -0.00850 134 3S -0.00147 -0.00199 0.01835 0.00508 -0.02857 135 3PX 0.00001 -0.00542 0.02448 0.00134 -0.02347 136 3PY -0.00188 0.00415 -0.00622 0.00320 -0.00421 137 3PZ -0.00148 0.00014 0.01985 -0.00084 -0.02495 138 4XX 0.00017 -0.00047 0.00052 0.00002 -0.00070 139 4YY 0.00008 0.00027 -0.00110 -0.00005 0.00089 140 4ZZ 0.00019 0.00009 0.00040 -0.00027 -0.00055 141 4XY -0.00005 0.00009 -0.00034 0.00010 0.00008 142 4XZ 0.00025 -0.00064 0.00056 0.00034 -0.00014 143 4YZ 0.00002 -0.00002 0.00023 -0.00011 -0.00005 144 14 H 1S 0.00098 -0.00631 0.00687 0.00109 -0.00547 145 2S 0.00536 -0.00675 -0.02813 0.00325 0.04011 146 15 H 1S -0.00031 0.00231 -0.00056 -0.00129 0.00006 147 2S -0.00015 0.00254 -0.00190 -0.00201 0.00243 148 16 C 1S 0.00011 0.00061 -0.00046 0.00055 -0.00024 149 2S -0.00011 -0.00051 -0.00203 -0.00017 0.00214 150 2PX -0.00092 0.00056 0.00238 0.00031 -0.00642 151 2PY 0.00064 -0.00066 0.00368 -0.00156 -0.00319 152 2PZ -0.00015 -0.00003 -0.00494 -0.00051 0.00729 153 3S 0.00069 -0.00457 0.01400 -0.00857 -0.00471 154 3PX 0.00062 -0.00229 0.00442 -0.00179 -0.00081 155 3PY 0.00193 -0.00310 -0.00482 -0.00082 0.00838 156 3PZ 0.00238 -0.00536 -0.00157 -0.00382 0.01734 157 4XX 0.00020 -0.00027 0.00078 0.00000 -0.00057 158 4YY -0.00003 0.00013 -0.00054 0.00003 0.00036 159 4ZZ -0.00012 0.00044 -0.00095 0.00040 -0.00011 160 4XY -0.00007 0.00018 -0.00054 0.00011 0.00047 161 4XZ 0.00001 -0.00017 -0.00030 0.00014 0.00020 162 4YZ 0.00007 0.00004 0.00000 -0.00002 -0.00023 163 17 H 1S -0.00005 0.00007 -0.00053 -0.00030 -0.00017 164 2S -0.00331 0.00733 -0.00383 0.00586 -0.01159 165 18 C 1S -0.00022 0.00090 -0.00081 0.00000 -0.00028 166 2S 0.00087 -0.00200 0.00221 -0.00118 0.00166 167 2PX -0.00002 -0.00026 -0.00952 0.00133 0.01028 168 2PY 0.00019 -0.00009 0.00058 0.00045 -0.00058 169 2PZ 0.00072 -0.00099 0.01145 -0.00056 -0.01195 170 3S 0.00136 -0.00394 0.00213 0.00105 0.00648 171 3PX -0.00006 -0.00051 -0.01064 0.00269 0.01198 172 3PY 0.00128 -0.00240 0.00444 -0.00201 0.00018 173 3PZ 0.00070 -0.00125 0.00981 -0.00049 -0.00857 174 4XX 0.00000 0.00005 0.00002 -0.00005 -0.00016 175 4YY 0.00010 -0.00016 0.00022 -0.00019 0.00019 176 4ZZ 0.00001 0.00004 -0.00040 -0.00015 0.00059 177 4XY -0.00006 0.00013 0.00026 0.00003 -0.00075 178 4XZ 0.00010 -0.00026 0.00005 -0.00014 0.00077 179 4YZ 0.00010 -0.00016 0.00010 -0.00018 0.00051 180 19 H 1S 0.00012 -0.00041 -0.00023 -0.00026 0.00200 181 2S -0.00062 0.00101 -0.00403 0.00134 0.00234 182 20 C 1S 0.00004 -0.00036 0.00020 0.00058 -0.00074 183 2S 0.00024 0.00026 -0.00217 -0.00108 0.00434 184 2PX 0.00001 0.00137 0.00908 -0.00280 -0.01031 185 2PY 0.00017 0.00040 0.00102 0.00071 -0.00217 186 2PZ -0.00100 0.00290 -0.01207 0.00200 0.01055 187 3S -0.00218 0.00447 0.00184 -0.00359 -0.00386 188 3PX 0.00017 0.00121 0.00786 -0.00195 -0.01070 189 3PY -0.00066 -0.00005 0.00997 -0.00015 -0.00872 190 3PZ -0.00121 0.00342 -0.01491 0.00226 0.01193 191 4XX -0.00005 -0.00002 0.00056 0.00033 -0.00131 192 4YY -0.00004 0.00005 -0.00072 -0.00004 0.00096 193 4ZZ 0.00010 -0.00009 -0.00008 -0.00011 0.00032 194 4XY -0.00002 -0.00001 0.00046 -0.00005 -0.00063 195 4XZ 0.00021 -0.00051 0.00013 -0.00003 0.00087 196 4YZ -0.00002 0.00007 -0.00001 0.00005 -0.00005 197 21 H 1S -0.00019 0.00024 -0.00308 -0.00041 0.00489 198 2S 0.00037 -0.00188 0.00683 0.00135 -0.00367 199 22 C 1S -0.00025 0.00070 -0.00081 -0.00019 0.00022 200 2S 0.00052 -0.00164 0.00162 -0.00009 0.00102 201 2PX 0.00182 -0.00453 -0.00206 -0.00179 0.01389 202 2PY 0.00013 -0.00032 0.00050 -0.00125 0.00098 203 2PZ -0.00096 0.00135 0.00340 0.00289 -0.01362 204 3S 0.00186 -0.00303 0.00312 0.00004 -0.00421 205 3PX 0.00202 -0.00387 -0.00306 -0.00116 0.01241 206 3PY 0.00071 -0.00115 0.00033 -0.00162 0.00184 207 3PZ -0.00106 0.00188 0.00408 0.00224 -0.01547 208 4XX 0.00001 0.00011 0.00023 -0.00013 -0.00034 209 4YY 0.00003 -0.00009 0.00010 -0.00013 0.00028 210 4ZZ -0.00009 0.00020 -0.00065 0.00003 0.00063 211 4XY -0.00002 0.00010 -0.00063 0.00012 0.00050 212 4XZ 0.00003 -0.00005 -0.00025 0.00003 0.00046 213 4YZ 0.00003 0.00000 0.00049 -0.00006 -0.00046 214 23 H 1S -0.00015 0.00078 -0.00061 0.00022 0.00026 215 2S 0.00002 0.00067 -0.00135 0.00002 0.00155 66 67 68 69 70 66 3S 0.46784 67 3PX -0.04109 0.10016 68 3PY -0.01287 -0.00446 0.06110 69 3PZ -0.01934 -0.03213 -0.00221 0.11851 70 4XX -0.00228 -0.00088 0.00229 0.00164 0.00077 71 4YY -0.00436 0.00159 -0.00138 0.00107 -0.00023 72 4ZZ -0.00699 0.00080 0.00101 -0.00146 0.00041 73 4XY 0.00363 0.00134 -0.00024 0.00702 0.00005 74 4XZ 0.00917 0.00089 0.00227 -0.00016 0.00021 75 4YZ 0.00244 0.00704 -0.00017 -0.00283 0.00004 76 6 C 1S 0.02136 -0.00636 0.00238 -0.00393 0.00298 77 2S -0.01375 0.00665 -0.01747 0.00164 -0.00662 78 2PX -0.01266 0.08069 -0.01572 -0.08812 -0.00096 79 2PY 0.13543 0.01317 -0.09419 0.01108 -0.01057 80 2PZ -0.00305 -0.09022 -0.01012 0.13409 0.00177 81 3S -0.17341 0.00775 0.04148 0.00311 -0.00509 82 3PX 0.00775 0.05111 -0.01476 -0.06202 -0.00095 83 3PY -0.04148 0.01476 -0.00720 0.00817 -0.00288 84 3PZ 0.00310 -0.06202 -0.00816 0.08888 0.00067 85 4XX -0.00509 -0.00095 0.00288 0.00067 0.00041 86 4YY 0.01095 0.00008 -0.00236 0.00016 -0.00024 87 4ZZ -0.00364 0.00045 0.00206 -0.00061 0.00031 88 4XY 0.00032 0.00685 -0.00018 -0.00177 0.00003 89 4XZ -0.00387 0.00013 0.00167 -0.00050 0.00005 90 4YZ 0.00040 -0.00166 -0.00009 0.00797 0.00016 91 7 H 1S -0.00100 0.00232 -0.00508 0.00373 0.00043 92 2S -0.02672 -0.00082 0.00409 0.01024 0.00090 93 8 H 1S 0.03914 -0.02039 0.01605 -0.01130 -0.00153 94 2S 0.07750 -0.03932 0.01376 -0.01565 -0.00142 95 9 H 1S 0.11500 0.06569 0.03411 0.04929 0.00343 96 2S 0.00756 0.05597 0.02316 0.04019 0.00395 97 10 H 1S -0.04955 -0.00688 0.01692 -0.00639 0.00097 98 2S -0.02141 -0.01551 0.01493 -0.01092 0.00181 99 11 O 1S 0.00425 0.00577 0.00008 0.00352 -0.00017 100 2S -0.02169 -0.00512 0.00672 -0.00198 0.00020 101 2PX -0.22508 0.02071 0.02888 0.02783 -0.00346 102 2PY 0.12410 -0.06500 -0.02952 -0.05116 0.00335 103 2PZ -0.21199 0.05073 0.03397 0.00287 0.00216 104 3S 0.00354 -0.02612 -0.00875 -0.01697 -0.00027 105 3PX -0.16930 0.01694 0.01683 0.02692 -0.00205 106 3PY 0.06863 -0.03363 -0.01254 -0.02880 0.00220 107 3PZ -0.15314 0.04067 0.01907 -0.00109 0.00112 108 4XX 0.00261 0.00018 -0.00076 -0.00044 0.00008 109 4YY -0.00740 0.00399 0.00271 0.00269 -0.00011 110 4ZZ 0.00038 -0.00060 -0.00003 0.00037 0.00005 111 4XY 0.00496 0.00081 -0.00268 0.00104 0.00027 112 4XZ 0.00067 -0.00006 0.00021 0.00016 -0.00001 113 4YZ 0.00700 -0.00052 -0.00316 -0.00011 -0.00018 114 12 O 1S -0.00266 -0.00265 0.00273 -0.00249 0.00019 115 2S 0.01453 0.00389 -0.00852 0.00537 -0.00025 116 2PX 0.10147 -0.02363 -0.07605 0.05373 -0.00033 117 2PY 0.08468 -0.01691 -0.03860 0.00735 -0.00016 118 2PZ 0.09583 0.04283 -0.07745 -0.04531 -0.00146 119 3S 0.00852 0.00453 -0.01301 0.00174 -0.00152 120 3PX 0.07594 -0.02005 -0.05447 0.03835 -0.00027 121 3PY 0.04884 -0.01186 -0.02438 0.00449 -0.00042 122 3PZ 0.06624 0.03083 -0.05459 -0.03396 -0.00127 123 4XX -0.00226 0.00065 0.00142 -0.00059 0.00005 124 4YY 0.00434 -0.00105 -0.00142 0.00060 0.00008 125 4ZZ -0.00094 0.00015 0.00036 0.00051 0.00003 126 4XY 0.00317 -0.00079 -0.00254 0.00232 0.00001 127 4XZ -0.00053 -0.00040 0.00035 0.00045 0.00003 128 4YZ 0.00432 0.00178 -0.00320 -0.00212 -0.00002 129 13 C 1S -0.00191 -0.00065 0.00014 0.00231 0.00024 130 2S 0.00073 0.00189 -0.00079 -0.00360 -0.00043 131 2PX -0.00079 0.01174 -0.00151 -0.01659 0.00012 132 2PY 0.02610 -0.00880 -0.01164 -0.00292 -0.00018 133 2PZ -0.00655 0.00917 0.00023 -0.00539 0.00039 134 3S 0.00420 0.00973 0.00043 -0.01955 -0.00025 135 3PX -0.00146 0.01386 -0.00062 -0.01588 -0.00028 136 3PY 0.02265 -0.00735 -0.00594 -0.00321 -0.00017 137 3PZ -0.00448 0.01471 -0.00041 -0.01548 -0.00042 138 4XX -0.00035 0.00043 -0.00008 -0.00051 0.00003 139 4YY 0.00017 -0.00075 -0.00003 0.00066 -0.00005 140 4ZZ -0.00021 0.00036 -0.00003 -0.00030 0.00001 141 4XY -0.00018 0.00011 0.00014 0.00011 0.00002 142 4XZ -0.00010 0.00006 -0.00007 -0.00020 -0.00003 143 4YZ -0.00128 0.00044 0.00043 0.00011 0.00000 144 14 H 1S 0.00064 0.00247 -0.00079 -0.00440 0.00013 145 2S 0.00089 -0.02049 0.00057 0.02527 0.00076 146 15 H 1S -0.00223 0.00174 0.00051 0.00094 0.00013 147 2S -0.00044 0.00079 0.00088 0.00184 0.00048 148 16 C 1S -0.00447 0.00235 0.00081 0.00076 0.00030 149 2S 0.00918 -0.00619 -0.00505 0.00007 -0.00043 150 2PX 0.01942 -0.00102 -0.00497 -0.00685 -0.00017 151 2PY -0.01023 0.00539 0.00090 -0.00242 -0.00032 152 2PZ 0.00946 -0.00873 -0.00686 0.00323 -0.00061 153 3S -0.00443 0.00569 -0.00605 -0.00252 -0.00130 154 3PX 0.00564 0.00246 -0.00383 -0.00271 0.00026 155 3PY -0.01143 -0.00230 0.00252 0.00462 0.00012 156 3PZ -0.01309 -0.00385 -0.00153 0.01043 -0.00009 157 4XX -0.00132 0.00083 0.00031 -0.00051 0.00015 158 4YY 0.00003 -0.00039 -0.00001 0.00028 -0.00009 159 4ZZ 0.00102 -0.00054 0.00036 0.00007 -0.00002 160 4XY -0.00021 -0.00020 0.00009 0.00034 0.00001 161 4XZ -0.00001 -0.00025 -0.00028 0.00036 -0.00006 162 4YZ -0.00040 0.00019 0.00028 -0.00009 -0.00001 163 17 H 1S 0.00124 -0.00107 -0.00224 -0.00083 -0.00057 164 2S 0.01887 -0.00201 -0.00172 -0.00774 -0.00029 165 18 C 1S -0.00077 0.00039 0.00196 0.00037 -0.00005 166 2S -0.00601 0.00175 -0.00012 0.00155 0.00016 167 2PX -0.00515 -0.00501 0.00207 0.01055 -0.00047 168 2PY -0.00424 0.00098 -0.00049 0.00087 0.00028 169 2PZ -0.00738 0.00791 0.00344 -0.01019 0.00085 170 3S -0.00406 0.00038 0.00021 0.00247 0.00068 171 3PX -0.00040 -0.00667 0.00069 0.00964 -0.00027 172 3PY -0.01023 0.00394 0.00011 0.00042 0.00026 173 3PZ -0.00331 0.00608 0.00140 -0.00832 0.00083 174 4XX 0.00038 -0.00002 0.00001 -0.00010 0.00000 175 4YY -0.00028 0.00019 -0.00023 0.00007 -0.00001 176 4ZZ -0.00003 -0.00035 -0.00022 0.00040 0.00000 177 4XY 0.00007 0.00035 0.00024 -0.00056 0.00002 178 4XZ -0.00045 -0.00014 -0.00033 0.00049 0.00001 179 4YZ -0.00098 0.00000 0.00016 0.00045 -0.00003 180 19 H 1S 0.00228 -0.00089 -0.00293 0.00119 0.00004 181 2S 0.00784 -0.00374 -0.00289 0.00127 -0.00001 182 20 C 1S 0.00350 -0.00079 -0.00049 -0.00196 0.00014 183 2S -0.01065 0.00045 0.00219 0.00539 -0.00020 184 2PX -0.00889 0.00492 0.00536 -0.00536 -0.00015 185 2PY -0.00380 0.00175 0.00275 -0.00222 -0.00008 186 2PZ -0.00512 -0.00320 0.00697 0.00826 -0.00016 187 3S -0.00372 0.00197 0.00023 0.00211 -0.00084 188 3PX -0.00580 0.00439 0.00203 -0.00706 -0.00015 189 3PY -0.00731 0.00706 0.00435 -0.00608 -0.00048 190 3PZ 0.00774 -0.00703 -0.00019 0.00885 -0.00004 191 4XX 0.00138 0.00037 -0.00023 -0.00126 0.00007 192 4YY 0.00021 -0.00070 -0.00006 0.00078 -0.00003 193 4ZZ -0.00043 -0.00002 0.00004 0.00026 0.00001 194 4XY 0.00015 0.00024 0.00007 -0.00038 -0.00001 195 4XZ -0.00110 -0.00006 -0.00002 0.00067 -0.00004 196 4YZ -0.00039 0.00011 0.00019 -0.00005 0.00000 197 21 H 1S -0.00299 -0.00189 0.00084 0.00493 -0.00015 198 2S -0.00960 0.00439 0.00535 -0.00323 -0.00031 199 22 C 1S 0.00235 -0.00101 -0.00113 0.00030 0.00003 200 2S -0.00036 0.00103 -0.00120 -0.00025 -0.00007 201 2PX -0.00960 -0.00380 -0.00431 0.01109 -0.00049 202 2PY -0.00022 0.00009 0.00097 -0.00002 -0.00018 203 2PZ 0.01315 0.00444 -0.00213 -0.01198 0.00068 204 3S -0.00490 0.00389 -0.00176 -0.00419 0.00024 205 3PX -0.01094 -0.00329 -0.00235 0.00962 -0.00020 206 3PY -0.00656 0.00066 0.00114 0.00144 -0.00001 207 3PZ 0.00979 0.00472 -0.00028 -0.01237 0.00047 208 4XX 0.00002 0.00005 -0.00001 -0.00015 0.00000 209 4YY -0.00024 -0.00001 0.00003 0.00019 0.00000 210 4ZZ 0.00004 -0.00028 0.00012 0.00044 0.00000 211 4XY -0.00010 -0.00032 0.00027 0.00048 -0.00002 212 4XZ -0.00042 -0.00010 -0.00001 0.00034 -0.00001 213 4YZ -0.00047 0.00031 0.00026 -0.00040 0.00003 214 23 H 1S -0.00274 0.00009 0.00233 0.00060 -0.00001 215 2S -0.00574 -0.00016 0.00304 0.00173 0.00006 71 72 73 74 75 71 4YY 0.00077 72 4ZZ -0.00008 0.00068 73 4XY -0.00002 -0.00007 0.00134 74 4XZ -0.00032 -0.00002 0.00018 0.00063 75 4YZ -0.00002 -0.00006 0.00052 0.00015 0.00105 76 6 C 1S -0.00578 0.00263 0.00006 0.00085 0.00009 77 2S 0.01027 -0.00570 0.00006 -0.00197 0.00004 78 2PX -0.00025 0.00138 -0.01407 0.00036 -0.00051 79 2PY 0.00542 -0.00909 0.00156 -0.00292 0.00080 80 2PZ -0.00018 -0.00095 -0.00061 -0.00076 -0.01379 81 3S 0.01095 -0.00364 -0.00032 -0.00387 -0.00040 82 3PX 0.00008 0.00045 -0.00685 0.00013 0.00166 83 3PY 0.00236 -0.00206 -0.00018 -0.00167 -0.00009 84 3PZ 0.00016 -0.00062 0.00177 -0.00050 -0.00797 85 4XX -0.00024 0.00031 -0.00003 0.00005 -0.00016 86 4YY 0.00006 -0.00033 0.00001 0.00016 0.00000 87 4ZZ -0.00033 0.00035 -0.00009 0.00006 0.00007 88 4XY -0.00001 0.00009 0.00076 0.00013 0.00092 89 4XZ 0.00016 0.00006 -0.00013 0.00004 -0.00002 90 4YZ 0.00000 -0.00007 0.00092 0.00002 0.00020 91 7 H 1S -0.00004 0.00002 0.00076 0.00007 0.00055 92 2S 0.00003 0.00018 0.00236 0.00037 0.00123 93 8 H 1S 0.00084 -0.00049 -0.00105 -0.00104 -0.00096 94 2S -0.00035 -0.00060 -0.00164 -0.00060 -0.00200 95 9 H 1S -0.00271 -0.00090 0.01117 0.00781 0.00850 96 2S -0.00247 0.00118 0.00994 0.00490 0.00750 97 10 H 1S 0.00158 0.00107 -0.00802 0.00007 -0.00576 98 2S -0.00105 0.00170 -0.00787 0.00056 -0.00558 99 11 O 1S -0.00116 -0.00023 0.00032 0.00005 0.00036 100 2S 0.00225 0.00064 -0.00043 -0.00055 -0.00069 101 2PX 0.00335 0.00240 0.00346 0.00003 -0.00619 102 2PY -0.00816 -0.00087 0.00351 0.00276 0.00512 103 2PZ 0.00486 -0.00470 -0.00642 -0.00256 0.00479 104 3S 0.00149 -0.00050 0.00011 -0.00060 0.00032 105 3PX 0.00264 0.00152 0.00287 -0.00031 -0.00400 106 3PY -0.00461 -0.00018 0.00172 0.00174 0.00281 107 3PZ 0.00336 -0.00276 -0.00397 -0.00173 0.00364 108 4XX -0.00015 0.00000 0.00013 0.00000 0.00020 109 4YY 0.00038 0.00017 -0.00033 0.00000 -0.00046 110 4ZZ -0.00009 -0.00002 0.00009 -0.00002 0.00008 111 4XY -0.00005 -0.00014 -0.00002 -0.00008 0.00043 112 4XZ -0.00005 0.00005 0.00008 0.00005 -0.00003 113 4YZ -0.00021 0.00036 0.00050 0.00012 -0.00014 114 12 O 1S 0.00023 0.00014 -0.00004 0.00010 0.00004 115 2S -0.00033 -0.00014 -0.00010 -0.00030 -0.00032 116 2PX 0.00031 -0.00138 -0.00192 -0.00032 -0.00296 117 2PY -0.00095 0.00003 -0.00149 -0.00071 -0.00169 118 2PZ 0.00010 -0.00022 -0.00269 0.00031 -0.00014 119 3S 0.00031 -0.00118 0.00085 -0.00046 0.00040 120 3PX 0.00010 -0.00108 -0.00171 -0.00037 -0.00275 121 3PY -0.00038 -0.00029 -0.00072 -0.00049 -0.00100 122 3PZ 0.00001 -0.00015 -0.00243 0.00017 -0.00002 123 4XX -0.00001 0.00005 -0.00008 0.00002 -0.00001 124 4YY -0.00007 0.00007 -0.00005 -0.00002 -0.00004 125 4ZZ 0.00000 0.00003 -0.00001 0.00001 -0.00005 126 4XY 0.00006 -0.00003 0.00005 0.00000 0.00004 127 4XZ -0.00001 0.00002 -0.00002 0.00001 -0.00002 128 4YZ 0.00003 0.00001 0.00004 0.00003 0.00002 129 13 C 1S 0.00027 0.00012 0.00007 0.00007 -0.00013 130 2S -0.00037 0.00021 -0.00012 -0.00010 0.00024 131 2PX -0.00102 0.00019 -0.00039 -0.00127 0.00088 132 2PY 0.00001 -0.00026 -0.00009 -0.00015 -0.00014 133 2PZ -0.00003 -0.00027 -0.00035 -0.00038 0.00040 134 3S -0.00058 0.00029 -0.00066 0.00007 0.00126 135 3PX -0.00037 0.00035 -0.00056 -0.00049 0.00084 136 3PY -0.00021 -0.00020 -0.00042 -0.00004 -0.00031 137 3PZ 0.00000 0.00033 -0.00083 0.00020 0.00109 138 4XX -0.00004 -0.00001 -0.00002 -0.00006 0.00003 139 4YY 0.00002 0.00003 0.00003 0.00004 -0.00004 140 4ZZ 0.00002 -0.00002 -0.00003 0.00002 0.00001 141 4XY 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 142 4XZ -0.00006 0.00006 0.00001 -0.00004 0.00002 143 4YZ 0.00000 0.00004 0.00002 0.00003 0.00001 144 14 H 1S -0.00075 -0.00005 0.00005 -0.00091 0.00021 145 2S -0.00066 -0.00041 0.00139 -0.00102 -0.00159 146 15 H 1S 0.00029 -0.00029 -0.00014 0.00023 -0.00002 147 2S 0.00042 -0.00061 -0.00004 -0.00003 -0.00026 148 16 C 1S 0.00003 0.00013 -0.00006 -0.00001 0.00016 149 2S -0.00001 0.00002 0.00019 0.00006 -0.00035 150 2PX 0.00026 -0.00094 -0.00049 -0.00062 -0.00001 151 2PY 0.00002 0.00044 0.00025 -0.00003 -0.00020 152 2PZ 0.00000 0.00072 0.00062 0.00056 -0.00030 153 3S 0.00049 0.00076 0.00035 0.00023 -0.00044 154 3PX 0.00024 -0.00086 -0.00049 -0.00057 0.00051 155 3PY 0.00010 -0.00005 0.00044 -0.00023 -0.00055 156 3PZ 0.00022 0.00045 0.00082 0.00025 -0.00027 157 4XX -0.00002 -0.00007 -0.00004 -0.00003 0.00008 158 4YY 0.00000 0.00006 0.00004 0.00004 -0.00006 159 4ZZ 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 160 4XY 0.00000 0.00001 0.00001 0.00003 -0.00002 161 4XZ -0.00005 0.00007 0.00001 0.00003 -0.00004 162 4YZ 0.00000 0.00001 0.00000 -0.00001 -0.00002 163 17 H 1S 0.00002 0.00038 0.00026 0.00011 -0.00036 164 2S -0.00041 0.00020 -0.00044 0.00032 0.00047 165 18 C 1S 0.00008 0.00001 0.00001 -0.00006 -0.00005 166 2S -0.00018 0.00016 0.00003 0.00011 0.00006 167 2PX -0.00025 0.00037 0.00005 0.00031 -0.00056 168 2PY -0.00007 -0.00001 0.00006 0.00005 0.00019 169 2PZ -0.00002 -0.00015 -0.00010 -0.00029 0.00072 170 3S 0.00001 -0.00065 -0.00022 -0.00053 0.00052 171 3PX -0.00010 0.00001 0.00001 0.00003 -0.00047 172 3PY -0.00005 0.00014 0.00012 0.00010 0.00026 173 3PZ 0.00006 -0.00044 -0.00020 -0.00039 0.00087 174 4XX 0.00001 -0.00004 -0.00001 -0.00003 0.00000 175 4YY -0.00001 0.00002 0.00001 0.00001 -0.00001 176 4ZZ 0.00000 0.00002 0.00003 0.00003 -0.00001 177 4XY 0.00001 -0.00003 -0.00003 -0.00004 0.00001 178 4XZ -0.00001 0.00002 0.00003 0.00003 0.00001 179 4YZ -0.00001 0.00006 0.00004 0.00004 0.00000 180 19 H 1S 0.00000 -0.00006 0.00007 0.00005 0.00004 181 2S 0.00005 -0.00019 -0.00002 -0.00003 -0.00007 182 20 C 1S 0.00001 -0.00011 0.00005 -0.00009 0.00002 183 2S -0.00010 0.00030 0.00012 0.00022 -0.00001 184 2PX -0.00003 0.00059 0.00002 0.00062 0.00022 185 2PY -0.00005 0.00033 0.00017 0.00036 -0.00010 186 2PZ 0.00018 -0.00027 -0.00001 -0.00013 -0.00034 187 3S 0.00011 0.00037 -0.00067 0.00030 0.00006 188 3PX -0.00016 0.00060 -0.00013 0.00055 0.00010 189 3PY 0.00025 0.00024 -0.00014 0.00014 0.00034 190 3PZ -0.00006 -0.00030 -0.00010 -0.00019 -0.00082 191 4XX -0.00001 -0.00007 -0.00004 -0.00007 0.00001 192 4YY 0.00000 0.00001 0.00002 0.00002 -0.00001 193 4ZZ 0.00000 0.00002 0.00004 0.00003 0.00001 194 4XY -0.00001 0.00000 -0.00001 -0.00001 0.00001 195 4XZ -0.00003 0.00005 0.00004 0.00001 0.00002 196 4YZ 0.00000 0.00001 0.00000 0.00002 -0.00001 197 21 H 1S 0.00003 -0.00001 0.00000 -0.00004 0.00001 198 2S 0.00018 0.00007 0.00024 0.00000 0.00063 199 22 C 1S 0.00009 -0.00002 0.00001 0.00004 0.00004 200 2S -0.00008 0.00004 -0.00002 -0.00012 -0.00005 201 2PX -0.00028 0.00080 0.00065 0.00058 -0.00012 202 2PY 0.00001 0.00013 0.00003 0.00011 -0.00010 203 2PZ 0.00006 -0.00097 -0.00071 -0.00103 0.00028 204 3S -0.00038 0.00034 0.00003 0.00005 -0.00027 205 3PX -0.00032 0.00079 0.00069 0.00065 -0.00023 206 3PY -0.00003 0.00026 0.00026 0.00024 0.00001 207 3PZ -0.00002 -0.00057 -0.00057 -0.00062 0.00009 208 4XX 0.00000 0.00001 0.00000 0.00002 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00001 -0.00002 0.00001 0.00000 -0.00002 211 4XY 0.00000 0.00002 0.00000 0.00002 -0.00003 212 4XZ -0.00001 0.00002 0.00000 0.00002 -0.00002 213 4YZ 0.00000 0.00001 0.00001 0.00001 0.00003 214 23 H 1S 0.00003 0.00008 0.00002 0.00014 -0.00006 215 2S -0.00001 0.00020 0.00019 0.00029 -0.00004 76 77 78 79 80 76 6 C 1S 2.05488 77 2S -0.06574 0.33152 78 2PX -0.00144 0.00055 0.38169 79 2PY 0.00125 -0.00082 -0.00498 0.44170 80 2PZ -0.00041 -0.00136 0.05073 -0.00246 0.35288 81 3S -0.19989 0.32136 -0.04482 -0.08109 -0.03012 82 3PX 0.00666 -0.00062 0.18112 0.01415 -0.02128 83 3PY -0.00006 -0.00777 0.00919 0.11830 0.00422 84 3PZ 0.00308 0.00233 -0.02286 0.00793 0.19447 85 4XX -0.01656 -0.00528 -0.00036 -0.01189 0.00350 86 4YY -0.01817 -0.00063 0.00175 0.01162 0.00145 87 4ZZ -0.01421 -0.01001 0.00184 -0.00669 -0.00204 88 4XY 0.00168 -0.00321 -0.00846 0.00095 -0.01510 89 4XZ -0.00448 0.00901 0.00226 -0.01010 0.00008 90 4YZ 0.00124 -0.00242 -0.01509 0.00109 0.00056 91 7 H 1S -0.00639 0.01466 -0.02292 -0.00990 -0.01412 92 2S -0.01322 0.02771 -0.05698 -0.02701 -0.02681 93 8 H 1S 0.00027 -0.00066 -0.00287 0.00590 0.00479 94 2S 0.00433 -0.00901 -0.00426 0.00108 0.01706 95 9 H 1S 0.01313 -0.02727 -0.01364 -0.04217 -0.01246 96 2S 0.01514 -0.02757 -0.03304 -0.07027 -0.02576 97 10 H 1S -0.06142 0.11783 0.18291 -0.14461 0.13430 98 2S -0.01091 0.02323 0.15806 -0.10741 0.11585 99 11 O 1S 0.00122 -0.00293 0.00147 -0.00574 0.00026 100 2S -0.00272 0.00603 -0.00279 0.01165 0.00116 101 2PX -0.00834 0.01540 -0.03668 0.02462 0.05038 102 2PY 0.00778 -0.01970 0.01374 -0.03343 -0.01041 103 2PZ -0.00733 0.01343 0.04980 0.03074 -0.05724 104 3S -0.00777 0.01737 -0.01030 0.04464 -0.00838 105 3PX -0.00647 0.01288 -0.03236 0.02008 0.03624 106 3PY 0.00565 -0.01460 0.01314 -0.02927 -0.00502 107 3PZ -0.00521 0.01054 0.03535 0.02523 -0.04584 108 4XX 0.00021 -0.00083 0.00111 -0.00185 -0.00052 109 4YY 0.00009 -0.00009 -0.00027 -0.00090 0.00104 110 4ZZ 0.00014 -0.00068 0.00025 -0.00133 0.00097 111 4XY -0.00006 0.00017 0.00107 0.00013 -0.00198 112 4XZ 0.00021 -0.00042 -0.00046 -0.00090 0.00053 113 4YZ -0.00003 -0.00001 -0.00203 -0.00032 0.00215 114 12 O 1S -0.00270 0.00604 -0.00179 -0.01109 -0.00263 115 2S 0.00753 -0.01592 0.00820 0.02504 0.00973 116 2PX 0.02529 -0.05228 0.03851 0.06073 0.04398 117 2PY 0.01467 -0.02538 0.03087 0.04289 0.02796 118 2PZ 0.02057 -0.03877 0.04693 0.05380 0.01082 119 3S 0.00159 -0.00253 -0.01529 0.06120 -0.00631 120 3PX 0.02071 -0.04400 0.03190 0.05171 0.04426 121 3PY 0.00710 -0.01222 0.01193 0.03593 0.01504 122 3PZ 0.01624 -0.03181 0.04437 0.04591 0.00445 123 4XX 0.00015 -0.00036 0.00208 -0.00187 0.00068 124 4YY 0.00062 -0.00111 0.00068 -0.00141 -0.00007 125 4ZZ 0.00015 -0.00053 0.00038 -0.00129 0.00155 126 4XY -0.00019 0.00020 -0.00159 -0.00080 -0.00243 127 4XZ -0.00002 0.00024 0.00033 -0.00132 0.00033 128 4YZ 0.00003 0.00016 -0.00215 -0.00051 -0.00044 129 13 C 1S -0.00029 0.00200 -0.00382 0.00065 0.00342 130 2S 0.00123 -0.00368 0.00704 -0.00054 -0.00571 131 2PX 0.00319 -0.01103 0.02346 -0.00191 -0.02198 132 2PY 0.00075 0.00059 0.00150 0.00080 0.00073 133 2PZ 0.00121 -0.00203 0.00943 0.00056 -0.00850 134 3S -0.00147 -0.00199 0.01835 -0.00508 -0.02858 135 3PX 0.00001 -0.00542 0.02448 -0.00134 -0.02347 136 3PY 0.00188 -0.00415 0.00622 0.00320 0.00421 137 3PZ -0.00148 0.00014 0.01985 0.00084 -0.02495 138 4XX 0.00017 -0.00047 0.00052 -0.00002 -0.00070 139 4YY 0.00008 0.00027 -0.00110 0.00005 0.00089 140 4ZZ 0.00019 0.00009 0.00040 0.00027 -0.00055 141 4XY 0.00005 -0.00009 0.00034 0.00010 -0.00008 142 4XZ 0.00025 -0.00064 0.00056 -0.00034 -0.00014 143 4YZ -0.00002 0.00002 -0.00023 -0.00011 0.00005 144 14 H 1S 0.00098 -0.00631 0.00688 -0.00109 -0.00547 145 2S 0.00536 -0.00675 -0.02813 -0.00325 0.04011 146 15 H 1S -0.00031 0.00231 -0.00056 0.00129 0.00006 147 2S -0.00015 0.00254 -0.00190 0.00201 0.00243 148 16 C 1S 0.00004 -0.00036 0.00020 -0.00058 -0.00074 149 2S 0.00024 0.00026 -0.00217 0.00108 0.00434 150 2PX 0.00001 0.00137 0.00908 0.00280 -0.01031 151 2PY -0.00017 -0.00040 -0.00102 0.00071 0.00217 152 2PZ -0.00100 0.00290 -0.01207 -0.00200 0.01055 153 3S -0.00218 0.00447 0.00184 0.00360 -0.00386 154 3PX 0.00017 0.00121 0.00786 0.00195 -0.01070 155 3PY 0.00066 0.00005 -0.00997 -0.00015 0.00873 156 3PZ -0.00121 0.00342 -0.01491 -0.00226 0.01193 157 4XX -0.00005 -0.00002 0.00056 -0.00033 -0.00131 158 4YY -0.00004 0.00005 -0.00072 0.00004 0.00096 159 4ZZ 0.00010 -0.00009 -0.00008 0.00011 0.00032 160 4XY 0.00002 0.00001 -0.00046 -0.00005 0.00063 161 4XZ 0.00021 -0.00051 0.00013 0.00003 0.00087 162 4YZ 0.00002 -0.00007 0.00001 0.00005 0.00005 163 17 H 1S -0.00019 0.00024 -0.00308 0.00041 0.00489 164 2S 0.00037 -0.00188 0.00683 -0.00135 -0.00367 165 18 C 1S -0.00025 0.00070 -0.00081 0.00019 0.00022 166 2S 0.00052 -0.00164 0.00162 0.00009 0.00102 167 2PX 0.00182 -0.00453 -0.00206 0.00179 0.01389 168 2PY -0.00013 0.00032 -0.00050 -0.00125 -0.00098 169 2PZ -0.00096 0.00135 0.00340 -0.00289 -0.01362 170 3S 0.00186 -0.00303 0.00312 -0.00004 -0.00421 171 3PX 0.00202 -0.00387 -0.00306 0.00116 0.01241 172 3PY -0.00071 0.00115 -0.00033 -0.00163 -0.00184 173 3PZ -0.00106 0.00188 0.00408 -0.00224 -0.01547 174 4XX 0.00001 0.00011 0.00023 0.00013 -0.00034 175 4YY 0.00003 -0.00009 0.00010 0.00013 0.00028 176 4ZZ -0.00009 0.00020 -0.00065 -0.00003 0.00063 177 4XY 0.00002 -0.00010 0.00063 0.00012 -0.00050 178 4XZ 0.00003 -0.00005 -0.00025 -0.00003 0.00046 179 4YZ -0.00003 0.00000 -0.00049 -0.00006 0.00046 180 19 H 1S -0.00015 0.00078 -0.00061 -0.00022 0.00026 181 2S 0.00002 0.00067 -0.00135 -0.00002 0.00155 182 20 C 1S 0.00011 0.00061 -0.00046 -0.00055 -0.00024 183 2S -0.00011 -0.00051 -0.00204 0.00017 0.00214 184 2PX -0.00092 0.00056 0.00238 -0.00031 -0.00642 185 2PY -0.00064 0.00066 -0.00368 -0.00156 0.00319 186 2PZ -0.00015 -0.00003 -0.00494 0.00051 0.00729 187 3S 0.00069 -0.00457 0.01400 0.00857 -0.00471 188 3PX 0.00062 -0.00229 0.00442 0.00179 -0.00082 189 3PY -0.00193 0.00310 0.00482 -0.00082 -0.00838 190 3PZ 0.00238 -0.00537 -0.00157 0.00382 0.01734 191 4XX 0.00020 -0.00027 0.00078 0.00000 -0.00057 192 4YY -0.00003 0.00013 -0.00054 -0.00003 0.00036 193 4ZZ -0.00012 0.00044 -0.00095 -0.00040 -0.00011 194 4XY 0.00007 -0.00018 0.00054 0.00011 -0.00047 195 4XZ 0.00001 -0.00017 -0.00030 -0.00014 0.00020 196 4YZ -0.00007 -0.00004 0.00000 -0.00002 0.00023 197 21 H 1S -0.00005 0.00007 -0.00053 0.00030 -0.00017 198 2S -0.00331 0.00733 -0.00382 -0.00585 -0.01158 199 22 C 1S -0.00022 0.00090 -0.00081 0.00000 -0.00028 200 2S 0.00087 -0.00200 0.00221 0.00118 0.00166 201 2PX -0.00002 -0.00026 -0.00952 -0.00133 0.01028 202 2PY -0.00019 0.00009 -0.00058 0.00045 0.00058 203 2PZ 0.00072 -0.00099 0.01145 0.00056 -0.01195 204 3S 0.00136 -0.00394 0.00213 -0.00105 0.00648 205 3PX -0.00006 -0.00051 -0.01064 -0.00269 0.01198 206 3PY -0.00128 0.00240 -0.00444 -0.00201 -0.00019 207 3PZ 0.00070 -0.00125 0.00981 0.00049 -0.00857 208 4XX 0.00000 0.00005 0.00002 0.00005 -0.00016 209 4YY 0.00010 -0.00016 0.00022 0.00019 0.00019 210 4ZZ 0.00001 0.00004 -0.00040 0.00015 0.00059 211 4XY 0.00006 -0.00013 -0.00026 0.00003 0.00075 212 4XZ 0.00010 -0.00026 0.00005 0.00014 0.00077 213 4YZ -0.00010 0.00016 -0.00010 -0.00018 -0.00051 214 23 H 1S 0.00012 -0.00041 -0.00023 0.00026 0.00200 215 2S -0.00062 0.00102 -0.00403 -0.00134 0.00233 81 82 83 84 85 81 3S 0.46783 82 3PX -0.04109 0.10016 83 3PY 0.01287 0.00446 0.06109 84 3PZ -0.01934 -0.03213 0.00221 0.11851 85 4XX -0.00228 -0.00089 -0.00229 0.00164 0.00077 86 4YY -0.00436 0.00159 0.00138 0.00107 -0.00023 87 4ZZ -0.00699 0.00080 -0.00101 -0.00145 0.00041 88 4XY -0.00363 -0.00134 -0.00024 -0.00702 -0.00005 89 4XZ 0.00916 0.00089 -0.00227 -0.00016 0.00021 90 4YZ -0.00244 -0.00704 -0.00017 0.00283 -0.00004 91 7 H 1S 0.03914 -0.02040 -0.01605 -0.01130 -0.00153 92 2S 0.07750 -0.03932 -0.01375 -0.01565 -0.00142 93 8 H 1S -0.00100 0.00232 0.00508 0.00373 0.00043 94 2S -0.02672 -0.00082 -0.00409 0.01024 0.00090 95 9 H 1S -0.04955 -0.00688 -0.01692 -0.00639 0.00097 96 2S -0.02141 -0.01551 -0.01493 -0.01092 0.00181 97 10 H 1S 0.11500 0.06569 -0.03412 0.04929 0.00343 98 2S 0.00756 0.05597 -0.02316 0.04020 0.00395 99 11 O 1S -0.00266 -0.00265 -0.00273 -0.00249 0.00019 100 2S 0.01453 0.00389 0.00852 0.00537 -0.00025 101 2PX 0.10146 -0.02363 0.07604 0.05373 -0.00033 102 2PY -0.08469 0.01691 -0.03861 -0.00736 0.00016 103 2PZ 0.09584 0.04283 0.07745 -0.04530 -0.00146 104 3S 0.00852 0.00452 0.01301 0.00174 -0.00152 105 3PX 0.07593 -0.02005 0.05446 0.03835 -0.00027 106 3PY -0.04885 0.01186 -0.02439 -0.00450 0.00042 107 3PZ 0.06625 0.03083 0.05460 -0.03395 -0.00127 108 4XX -0.00226 0.00065 -0.00142 -0.00059 0.00005 109 4YY 0.00434 -0.00105 0.00142 0.00060 0.00008 110 4ZZ -0.00094 0.00015 -0.00036 0.00051 0.00003 111 4XY -0.00317 0.00079 -0.00253 -0.00232 -0.00001 112 4XZ -0.00053 -0.00040 -0.00035 0.00045 0.00003 113 4YZ -0.00432 -0.00178 -0.00320 0.00212 0.00002 114 12 O 1S 0.00425 0.00577 -0.00008 0.00352 -0.00017 115 2S -0.02169 -0.00512 -0.00672 -0.00198 0.00020 116 2PX -0.22511 0.02071 -0.02889 0.02783 -0.00346 117 2PY -0.12407 0.06499 -0.02953 0.05115 -0.00335 118 2PZ -0.21198 0.05072 -0.03397 0.00287 0.00216 119 3S 0.00354 -0.02612 0.00875 -0.01697 -0.00027 120 3PX -0.16931 0.01694 -0.01683 0.02692 -0.00206 121 3PY -0.06861 0.03363 -0.01254 0.02880 -0.00220 122 3PZ -0.15313 0.04066 -0.01907 -0.00109 0.00112 123 4XX 0.00261 0.00018 0.00076 -0.00044 0.00008 124 4YY -0.00740 0.00399 -0.00271 0.00269 -0.00011 125 4ZZ 0.00038 -0.00060 0.00003 0.00037 0.00005 126 4XY -0.00496 -0.00081 -0.00268 -0.00104 -0.00027 127 4XZ 0.00067 -0.00006 -0.00021 0.00016 -0.00001 128 4YZ -0.00700 0.00052 -0.00316 0.00011 0.00018 129 13 C 1S -0.00191 -0.00065 -0.00014 0.00231 0.00024 130 2S 0.00073 0.00189 0.00079 -0.00360 -0.00043 131 2PX -0.00079 0.01174 0.00151 -0.01659 0.00012 132 2PY -0.02610 0.00880 -0.01165 0.00292 0.00018 133 2PZ -0.00656 0.00917 -0.00024 -0.00539 0.00039 134 3S 0.00420 0.00973 -0.00043 -0.01955 -0.00025 135 3PX -0.00147 0.01386 0.00061 -0.01588 -0.00028 136 3PY -0.02265 0.00735 -0.00594 0.00321 0.00017 137 3PZ -0.00448 0.01471 0.00041 -0.01548 -0.00042 138 4XX -0.00036 0.00043 0.00008 -0.00051 0.00003 139 4YY 0.00017 -0.00075 0.00003 0.00066 -0.00005 140 4ZZ -0.00021 0.00036 0.00003 -0.00030 0.00001 141 4XY 0.00018 -0.00011 0.00014 -0.00011 -0.00002 142 4XZ -0.00010 0.00005 0.00007 -0.00020 -0.00003 143 4YZ 0.00128 -0.00044 0.00043 -0.00011 0.00000 144 14 H 1S 0.00064 0.00247 0.00079 -0.00440 0.00013 145 2S 0.00090 -0.02049 -0.00057 0.02527 0.00076 146 15 H 1S -0.00224 0.00174 -0.00051 0.00094 0.00013 147 2S -0.00045 0.00079 -0.00088 0.00185 0.00048 148 16 C 1S 0.00350 -0.00079 0.00049 -0.00196 0.00014 149 2S -0.01065 0.00045 -0.00219 0.00539 -0.00020 150 2PX -0.00890 0.00492 -0.00536 -0.00536 -0.00015 151 2PY 0.00380 -0.00175 0.00275 0.00222 0.00008 152 2PZ -0.00512 -0.00320 -0.00697 0.00826 -0.00016 153 3S -0.00372 0.00197 -0.00023 0.00211 -0.00084 154 3PX -0.00580 0.00439 -0.00203 -0.00706 -0.00015 155 3PY 0.00732 -0.00707 0.00435 0.00608 0.00048 156 3PZ 0.00774 -0.00703 0.00019 0.00885 -0.00004 157 4XX 0.00138 0.00037 0.00023 -0.00126 0.00007 158 4YY 0.00021 -0.00070 0.00006 0.00078 -0.00003 159 4ZZ -0.00043 -0.00002 -0.00004 0.00026 0.00001 160 4XY -0.00015 -0.00024 0.00007 0.00038 0.00001 161 4XZ -0.00110 -0.00006 0.00002 0.00067 -0.00004 162 4YZ 0.00039 -0.00011 0.00018 0.00005 0.00000 163 17 H 1S -0.00299 -0.00189 -0.00084 0.00493 -0.00015 164 2S -0.00961 0.00439 -0.00536 -0.00324 -0.00031 165 18 C 1S 0.00234 -0.00101 0.00113 0.00030 0.00003 166 2S -0.00036 0.00103 0.00120 -0.00025 -0.00007 167 2PX -0.00960 -0.00380 0.00431 0.01109 -0.00049 168 2PY 0.00022 -0.00009 0.00097 0.00002 0.00018 169 2PZ 0.01315 0.00443 0.00213 -0.01197 0.00068 170 3S -0.00490 0.00389 0.00176 -0.00419 0.00024 171 3PX -0.01094 -0.00329 0.00235 0.00962 -0.00020 172 3PY 0.00656 -0.00066 0.00114 -0.00144 0.00001 173 3PZ 0.00979 0.00472 0.00028 -0.01237 0.00047 174 4XX 0.00002 0.00005 0.00001 -0.00015 0.00000 175 4YY -0.00024 -0.00001 -0.00003 0.00019 0.00000 176 4ZZ 0.00004 -0.00029 -0.00012 0.00044 0.00000 177 4XY 0.00010 0.00032 0.00027 -0.00048 0.00002 178 4XZ -0.00042 -0.00010 0.00001 0.00034 -0.00001 179 4YZ 0.00047 -0.00031 0.00026 0.00040 -0.00003 180 19 H 1S -0.00274 0.00009 -0.00233 0.00060 -0.00001 181 2S -0.00574 -0.00016 -0.00304 0.00173 0.00006 182 20 C 1S -0.00447 0.00235 -0.00081 0.00076 0.00030 183 2S 0.00919 -0.00619 0.00505 0.00007 -0.00043 184 2PX 0.01942 -0.00102 0.00497 -0.00685 -0.00017 185 2PY 0.01023 -0.00539 0.00090 0.00242 0.00032 186 2PZ 0.00947 -0.00873 0.00686 0.00323 -0.00061 187 3S -0.00443 0.00569 0.00605 -0.00252 -0.00130 188 3PX 0.00565 0.00245 0.00383 -0.00271 0.00026 189 3PY 0.01142 0.00230 0.00252 -0.00462 -0.00012 190 3PZ -0.01309 -0.00385 0.00153 0.01043 -0.00009 191 4XX -0.00132 0.00083 -0.00031 -0.00051 0.00015 192 4YY 0.00003 -0.00039 0.00001 0.00028 -0.00009 193 4ZZ 0.00102 -0.00054 -0.00036 0.00007 -0.00002 194 4XY 0.00021 0.00020 0.00009 -0.00034 -0.00001 195 4XZ -0.00001 -0.00025 0.00028 0.00036 -0.00006 196 4YZ 0.00040 -0.00019 0.00028 0.00009 0.00001 197 21 H 1S 0.00123 -0.00107 0.00224 -0.00083 -0.00057 198 2S 0.01886 -0.00201 0.00172 -0.00774 -0.00029 199 22 C 1S -0.00077 0.00039 -0.00196 0.00037 -0.00005 200 2S -0.00601 0.00175 0.00012 0.00155 0.00016 201 2PX -0.00515 -0.00501 -0.00207 0.01054 -0.00047 202 2PY 0.00424 -0.00098 -0.00049 -0.00087 -0.00028 203 2PZ -0.00737 0.00791 -0.00344 -0.01019 0.00085 204 3S -0.00406 0.00038 -0.00021 0.00247 0.00068 205 3PX -0.00039 -0.00667 -0.00069 0.00963 -0.00027 206 3PY 0.01023 -0.00394 0.00011 -0.00043 -0.00026 207 3PZ -0.00331 0.00608 -0.00140 -0.00832 0.00083 208 4XX 0.00038 -0.00002 -0.00001 -0.00010 0.00000 209 4YY -0.00028 0.00019 0.00023 0.00007 -0.00001 210 4ZZ -0.00003 -0.00035 0.00022 0.00040 0.00000 211 4XY -0.00007 -0.00035 0.00024 0.00056 -0.00002 212 4XZ -0.00045 -0.00014 0.00033 0.00048 0.00001 213 4YZ 0.00098 0.00000 0.00016 -0.00045 0.00003 214 23 H 1S 0.00228 -0.00089 0.00293 0.00119 0.00004 215 2S 0.00784 -0.00374 0.00289 0.00127 -0.00001 86 87 88 89 90 86 4YY 0.00077 87 4ZZ -0.00008 0.00068 88 4XY 0.00002 0.00007 0.00134 89 4XZ -0.00032 -0.00002 -0.00018 0.00063 90 4YZ 0.00002 0.00006 0.00052 -0.00015 0.00105 91 7 H 1S 0.00084 -0.00049 0.00105 -0.00104 0.00096 92 2S -0.00035 -0.00060 0.00164 -0.00060 0.00200 93 8 H 1S -0.00004 0.00002 -0.00076 0.00007 -0.00055 94 2S 0.00003 0.00018 -0.00236 0.00037 -0.00123 95 9 H 1S 0.00158 0.00107 0.00802 0.00008 0.00576 96 2S -0.00105 0.00170 0.00787 0.00056 0.00558 97 10 H 1S -0.00271 -0.00090 -0.01118 0.00781 -0.00850 98 2S -0.00247 0.00118 -0.00994 0.00490 -0.00750 99 11 O 1S 0.00023 0.00014 0.00004 0.00010 -0.00004 100 2S -0.00033 -0.00014 0.00010 -0.00030 0.00032 101 2PX 0.00031 -0.00138 0.00192 -0.00032 0.00296 102 2PY 0.00095 -0.00003 -0.00149 0.00070 -0.00169 103 2PZ 0.00010 -0.00022 0.00269 0.00031 0.00014 104 3S 0.00031 -0.00118 -0.00085 -0.00046 -0.00039 105 3PX 0.00010 -0.00108 0.00171 -0.00037 0.00275 106 3PY 0.00038 0.00029 -0.00072 0.00049 -0.00100 107 3PZ 0.00001 -0.00015 0.00243 0.00017 0.00002 108 4XX -0.00001 0.00005 0.00008 0.00002 0.00001 109 4YY -0.00007 0.00007 0.00005 -0.00002 0.00004 110 4ZZ 0.00000 0.00003 0.00001 0.00001 0.00005 111 4XY -0.00006 0.00003 0.00005 0.00000 0.00004 112 4XZ -0.00001 0.00002 0.00002 0.00001 0.00002 113 4YZ -0.00003 -0.00001 0.00004 -0.00003 0.00002 114 12 O 1S -0.00116 -0.00023 -0.00032 0.00005 -0.00036 115 2S 0.00225 0.00064 0.00043 -0.00055 0.00069 116 2PX 0.00335 0.00240 -0.00346 0.00003 0.00619 117 2PY 0.00816 0.00087 0.00351 -0.00276 0.00512 118 2PZ 0.00486 -0.00470 0.00642 -0.00256 -0.00479 119 3S 0.00149 -0.00050 -0.00011 -0.00060 -0.00032 120 3PX 0.00264 0.00152 -0.00287 -0.00031 0.00400 121 3PY 0.00461 0.00018 0.00172 -0.00174 0.00281 122 3PZ 0.00336 -0.00276 0.00397 -0.00173 -0.00364 123 4XX -0.00015 0.00000 -0.00013 0.00000 -0.00020 124 4YY 0.00038 0.00017 0.00033 0.00000 0.00046 125 4ZZ -0.00009 -0.00002 -0.00009 -0.00002 -0.00008 126 4XY 0.00005 0.00014 -0.00002 0.00008 0.00043 127 4XZ -0.00005 0.00005 -0.00008 0.00005 0.00003 128 4YZ 0.00021 -0.00036 0.00050 -0.00012 -0.00014 129 13 C 1S 0.00027 0.00012 -0.00007 0.00007 0.00013 130 2S -0.00037 0.00021 0.00012 -0.00010 -0.00024 131 2PX -0.00102 0.00019 0.00039 -0.00127 -0.00088 132 2PY -0.00001 0.00026 -0.00009 0.00015 -0.00014 133 2PZ -0.00003 -0.00027 0.00035 -0.00038 -0.00040 134 3S -0.00058 0.00029 0.00066 0.00007 -0.00126 135 3PX -0.00037 0.00035 0.00056 -0.00049 -0.00084 136 3PY 0.00021 0.00020 -0.00042 0.00004 -0.00031 137 3PZ 0.00000 0.00033 0.00083 0.00020 -0.00109 138 4XX -0.00004 -0.00001 0.00002 -0.00006 -0.00003 139 4YY 0.00002 0.00003 -0.00003 0.00004 0.00004 140 4ZZ 0.00002 -0.00002 0.00003 0.00002 -0.00001 141 4XY 0.00000 0.00004 -0.00003 0.00002 -0.00001 142 4XZ -0.00006 0.00006 -0.00001 -0.00004 -0.00002 143 4YZ 0.00000 -0.00004 0.00002 -0.00003 0.00001 144 14 H 1S -0.00075 -0.00005 -0.00005 -0.00091 -0.00021 145 2S -0.00066 -0.00041 -0.00139 -0.00102 0.00159 146 15 H 1S 0.00029 -0.00029 0.00014 0.00023 0.00002 147 2S 0.00042 -0.00061 0.00004 -0.00003 0.00026 148 16 C 1S 0.00001 -0.00011 -0.00005 -0.00009 -0.00002 149 2S -0.00010 0.00030 -0.00012 0.00022 0.00001 150 2PX -0.00003 0.00059 -0.00002 0.00062 -0.00022 151 2PY 0.00005 -0.00033 0.00017 -0.00036 -0.00010 152 2PZ 0.00018 -0.00027 0.00001 -0.00013 0.00034 153 3S 0.00011 0.00037 0.00067 0.00030 -0.00006 154 3PX -0.00016 0.00060 0.00013 0.00055 -0.00010 155 3PY -0.00025 -0.00024 -0.00014 -0.00014 0.00034 156 3PZ -0.00006 -0.00030 0.00010 -0.00019 0.00082 157 4XX -0.00001 -0.00007 0.00004 -0.00007 -0.00001 158 4YY 0.00000 0.00001 -0.00002 0.00002 0.00001 159 4ZZ 0.00000 0.00002 -0.00004 0.00003 -0.00001 160 4XY 0.00001 0.00000 -0.00001 0.00001 0.00001 161 4XZ -0.00003 0.00005 -0.00004 0.00001 -0.00002 162 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 163 17 H 1S 0.00003 -0.00001 0.00000 -0.00004 -0.00002 164 2S 0.00018 0.00007 -0.00024 0.00000 -0.00063 165 18 C 1S 0.00009 -0.00002 -0.00001 0.00004 -0.00004 166 2S -0.00008 0.00004 0.00002 -0.00012 0.00005 167 2PX -0.00028 0.00080 -0.00065 0.00058 0.00012 168 2PY -0.00001 -0.00013 0.00003 -0.00011 -0.00010 169 2PZ 0.00006 -0.00097 0.00071 -0.00103 -0.00028 170 3S -0.00038 0.00034 -0.00003 0.00005 0.00027 171 3PX -0.00032 0.00079 -0.00069 0.00065 0.00023 172 3PY 0.00003 -0.00026 0.00026 -0.00024 0.00001 173 3PZ -0.00002 -0.00057 0.00057 -0.00062 -0.00009 174 4XX 0.00000 0.00001 0.00000 0.00002 -0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00001 -0.00002 -0.00001 0.00000 0.00002 177 4XY 0.00000 -0.00002 0.00000 -0.00002 -0.00003 178 4XZ -0.00001 0.00002 0.00000 0.00002 0.00002 179 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00003 180 19 H 1S 0.00003 0.00008 -0.00002 0.00014 0.00006 181 2S -0.00001 0.00020 -0.00019 0.00029 0.00004 182 20 C 1S 0.00003 0.00013 0.00006 -0.00001 -0.00016 183 2S -0.00001 0.00002 -0.00019 0.00006 0.00035 184 2PX 0.00026 -0.00094 0.00049 -0.00062 0.00001 185 2PY -0.00002 -0.00044 0.00025 0.00003 -0.00020 186 2PZ 0.00000 0.00072 -0.00062 0.00056 0.00030 187 3S 0.00049 0.00076 -0.00035 0.00023 0.00044 188 3PX 0.00024 -0.00086 0.00049 -0.00057 -0.00051 189 3PY -0.00010 0.00005 0.00044 0.00023 -0.00055 190 3PZ 0.00022 0.00045 -0.00082 0.00025 0.00027 191 4XX -0.00002 -0.00007 0.00004 -0.00003 -0.00008 192 4YY 0.00000 0.00006 -0.00004 0.00004 0.00006 193 4ZZ 0.00001 -0.00004 0.00003 -0.00002 0.00004 194 4XY 0.00000 -0.00001 0.00001 -0.00003 -0.00002 195 4XZ -0.00005 0.00007 -0.00001 0.00003 0.00004 196 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 197 21 H 1S 0.00002 0.00038 -0.00026 0.00011 0.00036 198 2S -0.00041 0.00020 0.00044 0.00032 -0.00047 199 22 C 1S 0.00008 0.00001 -0.00001 -0.00006 0.00005 200 2S -0.00018 0.00016 -0.00003 0.00011 -0.00006 201 2PX -0.00025 0.00037 -0.00005 0.00031 0.00056 202 2PY 0.00007 0.00001 0.00006 -0.00005 0.00019 203 2PZ -0.00002 -0.00015 0.00010 -0.00029 -0.00072 204 3S 0.00001 -0.00065 0.00022 -0.00053 -0.00052 205 3PX -0.00010 0.00001 -0.00001 0.00003 0.00047 206 3PY 0.00005 -0.00014 0.00012 -0.00010 0.00026 207 3PZ 0.00006 -0.00044 0.00020 -0.00039 -0.00087 208 4XX 0.00001 -0.00004 0.00001 -0.00003 0.00000 209 4YY -0.00001 0.00002 -0.00001 0.00001 0.00001 210 4ZZ 0.00000 0.00002 -0.00003 0.00003 0.00001 211 4XY -0.00001 0.00003 -0.00003 0.00004 0.00001 212 4XZ -0.00001 0.00002 -0.00003 0.00003 -0.00001 213 4YZ 0.00001 -0.00006 0.00004 -0.00004 0.00000 214 23 H 1S 0.00000 -0.00006 -0.00007 0.00005 -0.00004 215 2S 0.00005 -0.00019 0.00002 -0.00003 0.00007 91 92 93 94 95 91 7 H 1S 0.21486 92 2S 0.15501 0.13494 93 8 H 1S -0.02269 -0.02486 0.21486 94 2S -0.02486 -0.02733 0.15501 0.13494 95 9 H 1S 0.00187 0.00819 -0.01126 -0.01955 0.21460 96 2S 0.00771 0.02121 -0.02021 -0.03230 0.15568 97 10 H 1S -0.01126 -0.01955 0.00187 0.00819 -0.02309 98 2S -0.02021 -0.03230 0.00771 0.02121 -0.02565 99 11 O 1S 0.00150 0.00197 0.00322 -0.00374 0.00337 100 2S -0.00266 -0.00367 -0.00599 0.00644 -0.00650 101 2PX 0.01786 0.02953 0.00371 -0.03611 -0.01146 102 2PY 0.00895 0.01437 0.01751 0.04850 0.01588 103 2PZ -0.00176 0.00710 0.02491 -0.02443 -0.01504 104 3S -0.01184 -0.00992 -0.02191 0.00405 -0.02321 105 3PX 0.01733 0.02632 0.00067 -0.03033 -0.00651 106 3PY 0.00826 0.01030 0.01529 0.03147 0.01368 107 3PZ -0.00041 0.00668 0.01722 -0.01855 -0.00974 108 4XX 0.00060 0.00046 0.00098 0.00100 0.00169 109 4YY 0.00020 -0.00006 -0.00053 -0.00280 -0.00065 110 4ZZ 0.00033 0.00030 0.00148 0.00123 0.00085 111 4XY -0.00003 -0.00009 -0.00128 -0.00069 0.00149 112 4XZ 0.00005 0.00013 0.00073 0.00057 0.00078 113 4YZ 0.00035 0.00021 -0.00166 0.00003 0.00147 114 12 O 1S 0.00322 -0.00374 0.00150 0.00197 0.00163 115 2S -0.00599 0.00644 -0.00266 -0.00367 -0.00307 116 2PX 0.00371 -0.03611 0.01786 0.02953 -0.01278 117 2PY -0.01751 -0.04849 -0.00895 -0.01438 -0.01251 118 2PZ 0.02491 -0.02443 -0.00176 0.00710 -0.00860 119 3S -0.02191 0.00405 -0.01184 -0.00992 -0.01181 120 3PX 0.00066 -0.03033 0.01733 0.02631 -0.01307 121 3PY -0.01529 -0.03147 -0.00826 -0.01030 -0.01111 122 3PZ 0.01722 -0.01855 -0.00040 0.00668 -0.00911 123 4XX 0.00098 0.00100 0.00060 0.00046 0.00044 124 4YY -0.00053 -0.00280 0.00020 -0.00006 0.00016 125 4ZZ 0.00148 0.00123 0.00033 0.00030 0.00046 126 4XY 0.00128 0.00069 0.00003 0.00009 0.00019 127 4XZ 0.00073 0.00057 0.00005 0.00013 0.00007 128 4YZ 0.00166 -0.00003 -0.00035 -0.00021 0.00015 129 13 C 1S -0.00113 -0.00241 -0.00113 -0.00241 -0.00019 130 2S 0.00335 0.00805 0.00335 0.00805 0.00030 131 2PX 0.00228 0.00251 0.00228 0.00251 -0.00036 132 2PY -0.00511 -0.01354 0.00511 0.01354 -0.00094 133 2PZ -0.00298 -0.00933 -0.00298 -0.00932 -0.00011 134 3S 0.00877 0.01371 0.00877 0.01371 0.00082 135 3PX -0.00704 -0.00572 -0.00704 -0.00572 0.00106 136 3PY -0.00947 -0.01513 0.00947 0.01513 -0.00244 137 3PZ -0.00308 -0.00551 -0.00308 -0.00550 0.00050 138 4XX 0.00042 -0.00005 0.00042 -0.00005 -0.00015 139 4YY 0.00038 0.00050 0.00038 0.00050 -0.00008 140 4ZZ -0.00044 -0.00044 -0.00044 -0.00044 -0.00008 141 4XY 0.00122 0.00102 -0.00122 -0.00102 -0.00013 142 4XZ 0.00082 0.00082 0.00082 0.00082 0.00010 143 4YZ -0.00082 -0.00042 0.00082 0.00042 0.00009 144 14 H 1S 0.00340 0.00371 0.00340 0.00371 -0.00051 145 2S 0.00971 0.00837 0.00971 0.00837 -0.00080 146 15 H 1S -0.00370 -0.00492 -0.00370 -0.00492 -0.00003 147 2S -0.00752 -0.00937 -0.00752 -0.00937 -0.00052 148 16 C 1S -0.00158 -0.00255 0.00454 0.00361 0.00024 149 2S 0.00449 0.00427 -0.01158 -0.00775 -0.00040 150 2PX 0.01094 0.00741 -0.00920 0.00274 -0.00237 151 2PY -0.00486 -0.00758 -0.00213 -0.00487 -0.00035 152 2PZ -0.01166 -0.01514 0.02062 0.02496 0.00134 153 3S 0.00849 0.01079 -0.02326 -0.02171 0.00006 154 3PX 0.01954 0.01494 -0.01705 -0.00906 -0.00064 155 3PY 0.00611 0.00417 0.00469 0.00254 -0.00098 156 3PZ -0.00675 -0.00641 0.00976 0.00714 0.00285 157 4XX 0.00074 0.00049 0.00033 -0.00076 0.00013 158 4YY -0.00014 -0.00004 -0.00073 0.00007 -0.00004 159 4ZZ -0.00037 -0.00034 0.00131 0.00150 -0.00028 160 4XY 0.00019 0.00006 0.00029 -0.00016 0.00003 161 4XZ -0.00003 0.00019 -0.00186 -0.00083 -0.00004 162 4YZ -0.00042 -0.00040 -0.00093 -0.00113 -0.00009 163 17 H 1S -0.00282 -0.00468 -0.00481 -0.00254 -0.00041 164 2S -0.01312 -0.01380 -0.00048 0.00457 -0.00048 165 18 C 1S 0.00016 0.00039 0.00212 0.00231 -0.00042 166 2S 0.00034 0.00086 -0.00922 -0.00892 0.00085 167 2PX -0.00324 0.00562 -0.02167 -0.01856 -0.00067 168 2PY 0.00188 0.00394 -0.00236 0.00046 0.00069 169 2PZ 0.00629 -0.00037 0.01493 -0.00589 0.00119 170 3S 0.00470 -0.00011 -0.00227 -0.00157 0.00143 171 3PX -0.00228 0.00139 -0.01022 -0.00360 -0.00074 172 3PY 0.00306 0.00489 -0.00446 -0.00610 0.00125 173 3PZ 0.00661 0.00044 0.01230 0.00098 0.00130 174 4XX 0.00074 0.00083 -0.00079 -0.00053 -0.00010 175 4YY -0.00036 -0.00052 -0.00044 -0.00019 0.00005 176 4ZZ -0.00004 -0.00005 0.00073 0.00068 0.00006 177 4XY 0.00096 0.00074 -0.00010 -0.00090 -0.00017 178 4XZ 0.00003 0.00021 -0.00089 -0.00043 0.00021 179 4YZ -0.00088 -0.00007 -0.00038 -0.00059 0.00019 180 19 H 1S -0.00021 -0.00089 -0.00175 0.00671 0.00056 181 2S -0.00080 -0.00265 0.00356 0.01216 -0.00035 182 20 C 1S 0.00454 0.00361 -0.00158 -0.00255 -0.00010 183 2S -0.01158 -0.00775 0.00449 0.00427 0.00050 184 2PX -0.00920 0.00274 0.01094 0.00741 0.00128 185 2PY 0.00213 0.00487 0.00486 0.00757 0.00069 186 2PZ 0.02062 0.02497 -0.01166 -0.01514 -0.00120 187 3S -0.02326 -0.02171 0.00849 0.01079 -0.00134 188 3PX -0.01705 -0.00906 0.01953 0.01494 0.00040 189 3PY -0.00468 -0.00254 -0.00611 -0.00417 0.00146 190 3PZ 0.00976 0.00714 -0.00674 -0.00641 -0.00242 191 4XX 0.00033 -0.00076 0.00074 0.00049 -0.00021 192 4YY -0.00073 0.00007 -0.00014 -0.00004 0.00005 193 4ZZ 0.00131 0.00150 -0.00037 -0.00034 0.00015 194 4XY -0.00029 0.00016 -0.00019 -0.00006 -0.00003 195 4XZ -0.00186 -0.00083 -0.00003 0.00019 0.00023 196 4YZ 0.00093 0.00113 0.00042 0.00040 0.00002 197 21 H 1S -0.00481 -0.00254 -0.00282 -0.00468 0.00005 198 2S -0.00048 0.00457 -0.01312 -0.01380 0.00270 199 22 C 1S 0.00212 0.00231 0.00016 0.00039 0.00007 200 2S -0.00922 -0.00892 0.00034 0.00086 0.00008 201 2PX -0.02167 -0.01857 -0.00325 0.00562 0.00307 202 2PY 0.00236 -0.00046 -0.00188 -0.00394 0.00006 203 2PZ 0.01493 -0.00588 0.00629 -0.00037 -0.00332 204 3S -0.00228 -0.00157 0.00470 -0.00012 -0.00093 205 3PX -0.01022 -0.00360 -0.00228 0.00139 0.00268 206 3PY 0.00446 0.00610 -0.00306 -0.00489 0.00070 207 3PZ 0.01230 0.00099 0.00661 0.00044 -0.00307 208 4XX -0.00079 -0.00053 0.00074 0.00083 0.00003 209 4YY -0.00044 -0.00019 -0.00036 -0.00052 0.00004 210 4ZZ 0.00073 0.00068 -0.00004 -0.00005 -0.00004 211 4XY 0.00010 0.00090 -0.00096 -0.00074 -0.00005 212 4XZ -0.00089 -0.00043 0.00003 0.00021 0.00001 213 4YZ 0.00038 0.00059 0.00088 0.00007 0.00011 214 23 H 1S -0.00175 0.00671 -0.00021 -0.00089 0.00015 215 2S 0.00356 0.01216 -0.00080 -0.00265 0.00077 96 97 98 99 100 96 2S 0.13803 97 10 H 1S -0.02565 0.21460 98 2S -0.03016 0.15568 0.13803 99 11 O 1S -0.00418 0.00163 0.00255 2.07880 100 2S 0.00679 -0.00307 -0.00556 -0.18258 0.50275 101 2PX 0.04156 -0.01278 -0.02786 -0.00357 0.01038 102 2PY 0.05049 0.01251 0.02161 -0.04157 0.08231 103 2PZ 0.01744 -0.00860 -0.01566 0.00243 -0.00715 104 3S 0.00404 -0.01181 -0.00993 -0.24637 0.60155 105 3PX 0.03275 -0.01307 -0.02501 -0.00268 0.00714 106 3PY 0.03116 0.01111 0.01538 -0.03430 0.06275 107 3PZ 0.01583 -0.00911 -0.01457 0.00175 -0.00445 108 4XX 0.00147 0.00044 0.00038 -0.01192 -0.01061 109 4YY -0.00314 0.00016 -0.00034 -0.01047 -0.01115 110 4ZZ 0.00111 0.00046 0.00036 -0.01282 -0.00868 111 4XY 0.00001 -0.00019 -0.00004 0.00025 -0.00042 112 4XZ 0.00059 0.00007 0.00011 0.00138 -0.00298 113 4YZ 0.00098 -0.00015 -0.00025 -0.00030 0.00059 114 12 O 1S 0.00255 0.00337 -0.00418 0.00020 -0.00032 115 2S -0.00556 -0.00650 0.00679 -0.00032 0.00228 116 2PX -0.02786 -0.01146 0.04155 0.00016 -0.00033 117 2PY -0.02161 -0.01588 -0.05049 -0.00018 0.00436 118 2PZ -0.01565 -0.01504 0.01744 -0.00018 -0.00012 119 3S -0.00993 -0.02321 0.00405 -0.00117 -0.00212 120 3PX -0.02501 -0.00651 0.03275 0.00011 0.00005 121 3PY -0.01538 -0.01367 -0.03116 -0.00024 0.00142 122 3PZ -0.01457 -0.00974 0.01583 -0.00012 -0.00021 123 4XX 0.00038 0.00169 0.00147 0.00004 0.00027 124 4YY -0.00034 -0.00065 -0.00314 0.00012 0.00025 125 4ZZ 0.00036 0.00085 0.00111 0.00003 0.00030 126 4XY 0.00004 -0.00149 -0.00001 -0.00001 0.00005 127 4XZ 0.00011 0.00078 0.00059 0.00001 0.00002 128 4YZ 0.00025 -0.00147 -0.00098 0.00002 -0.00003 129 13 C 1S -0.00044 -0.00019 -0.00044 0.00002 -0.00060 130 2S 0.00096 0.00030 0.00096 -0.00031 0.00194 131 2PX 0.00188 -0.00036 0.00188 0.00003 0.00184 132 2PY -0.00002 0.00094 0.00002 -0.00051 0.00279 133 2PZ -0.00018 -0.00011 -0.00018 -0.00004 -0.00176 134 3S 0.00144 0.00081 0.00144 0.00118 -0.00353 135 3PX 0.00127 0.00106 0.00127 0.00101 -0.00106 136 3PY -0.00409 0.00244 0.00409 -0.00026 0.00048 137 3PZ 0.00094 0.00050 0.00094 -0.00068 0.00031 138 4XX 0.00002 -0.00015 0.00002 -0.00006 0.00010 139 4YY -0.00005 -0.00008 -0.00005 -0.00001 0.00001 140 4ZZ -0.00006 -0.00008 -0.00006 -0.00003 0.00000 141 4XY -0.00030 0.00013 0.00030 0.00007 -0.00022 142 4XZ 0.00027 0.00010 0.00027 0.00002 0.00008 143 4YZ 0.00015 -0.00009 -0.00015 0.00000 -0.00002 144 14 H 1S 0.00086 -0.00051 0.00086 -0.00019 0.00137 145 2S 0.00062 -0.00080 0.00062 -0.00068 0.00266 146 15 H 1S -0.00088 -0.00003 -0.00088 -0.00005 -0.00116 147 2S -0.00214 -0.00053 -0.00214 0.00025 -0.00140 148 16 C 1S -0.00025 -0.00010 -0.00006 -0.00019 0.00108 149 2S 0.00095 0.00050 0.00073 0.00028 -0.00053 150 2PX -0.00526 0.00128 0.00297 0.00148 -0.00084 151 2PY 0.00077 -0.00069 -0.00146 0.00181 -0.00452 152 2PZ 0.00440 -0.00120 -0.00545 0.00029 0.00116 153 3S 0.00211 -0.00134 -0.00305 0.00539 -0.00708 154 3PX -0.00180 0.00040 0.00267 -0.00134 0.00499 155 3PY 0.00112 -0.00147 -0.00138 0.00307 -0.00752 156 3PZ 0.00735 -0.00242 -0.00654 0.00104 -0.00132 157 4XX 0.00030 -0.00021 -0.00043 0.00007 -0.00037 158 4YY 0.00003 0.00005 0.00007 0.00003 -0.00018 159 4ZZ -0.00060 0.00015 0.00040 -0.00012 -0.00002 160 4XY 0.00005 0.00003 0.00009 0.00010 -0.00039 161 4XZ 0.00008 0.00023 0.00049 -0.00007 0.00006 162 4YZ -0.00011 -0.00002 0.00000 0.00004 -0.00017 163 17 H 1S 0.00048 0.00005 -0.00057 0.00173 -0.00341 164 2S -0.00307 0.00270 0.00357 -0.00515 0.01047 165 18 C 1S -0.00134 0.00007 0.00002 0.00025 -0.00036 166 2S 0.00231 0.00008 0.00041 -0.00009 -0.00045 167 2PX -0.00091 0.00307 0.00819 -0.00096 0.00029 168 2PY 0.00085 -0.00006 -0.00090 -0.00059 0.00085 169 2PZ 0.00263 -0.00332 -0.00690 -0.00014 -0.00063 170 3S 0.00218 -0.00093 0.00148 -0.00406 0.00739 171 3PX -0.00146 0.00268 0.00745 -0.00162 0.00228 172 3PY 0.00314 -0.00070 -0.00262 0.00052 -0.00115 173 3PZ 0.00230 -0.00307 -0.00580 -0.00124 0.00255 174 4XX -0.00025 0.00003 0.00008 0.00007 -0.00009 175 4YY 0.00014 0.00004 0.00005 0.00005 -0.00002 176 4ZZ 0.00017 -0.00004 -0.00023 0.00005 0.00002 177 4XY -0.00035 0.00005 0.00015 0.00000 -0.00001 178 4XZ 0.00043 0.00001 0.00000 -0.00008 0.00019 179 4YZ 0.00043 -0.00011 -0.00021 -0.00004 0.00005 180 19 H 1S 0.00078 0.00015 -0.00053 -0.00006 0.00077 181 2S -0.00121 0.00077 0.00101 -0.00032 0.00153 182 20 C 1S -0.00006 0.00024 -0.00025 -0.00011 0.00048 183 2S 0.00073 -0.00040 0.00095 0.00021 -0.00094 184 2PX 0.00297 -0.00237 -0.00526 0.00057 -0.00105 185 2PY 0.00146 0.00035 -0.00077 0.00070 -0.00114 186 2PZ -0.00545 0.00134 0.00440 -0.00022 0.00031 187 3S -0.00305 0.00006 0.00211 -0.00056 0.00135 188 3PX 0.00267 -0.00064 -0.00180 0.00044 -0.00154 189 3PY 0.00138 0.00098 -0.00112 -0.00039 0.00156 190 3PZ -0.00654 0.00285 0.00736 -0.00027 0.00028 191 4XX -0.00043 0.00013 0.00030 -0.00002 0.00003 192 4YY 0.00007 -0.00004 0.00003 -0.00008 0.00014 193 4ZZ 0.00040 -0.00028 -0.00060 0.00005 -0.00020 194 4XY -0.00009 -0.00003 -0.00005 -0.00004 0.00013 195 4XZ 0.00049 -0.00004 0.00008 -0.00004 0.00013 196 4YZ 0.00000 0.00009 0.00011 0.00003 -0.00004 197 21 H 1S -0.00057 -0.00041 0.00049 -0.00043 0.00065 198 2S 0.00357 -0.00048 -0.00307 -0.00068 0.00134 199 22 C 1S 0.00002 -0.00042 -0.00134 -0.00015 0.00032 200 2S 0.00041 0.00085 0.00231 -0.00007 0.00015 201 2PX 0.00818 -0.00067 -0.00091 -0.00008 -0.00053 202 2PY 0.00090 -0.00069 -0.00084 0.00050 -0.00098 203 2PZ -0.00690 0.00119 0.00263 0.00015 -0.00003 204 3S 0.00148 0.00143 0.00218 0.00272 -0.00646 205 3PX 0.00745 -0.00074 -0.00146 0.00102 -0.00309 206 3PY 0.00262 -0.00125 -0.00314 0.00164 -0.00369 207 3PZ -0.00580 0.00130 0.00230 0.00114 -0.00254 208 4XX 0.00008 -0.00010 -0.00025 0.00000 0.00000 209 4YY 0.00005 0.00005 0.00014 -0.00003 0.00004 210 4ZZ -0.00023 0.00006 0.00017 -0.00006 0.00015 211 4XY -0.00015 0.00017 0.00035 -0.00003 0.00002 212 4XZ 0.00000 0.00021 0.00043 0.00001 -0.00006 213 4YZ 0.00021 -0.00019 -0.00043 0.00002 -0.00007 214 23 H 1S -0.00053 0.00056 0.00078 -0.00014 0.00025 215 2S 0.00101 -0.00035 -0.00121 0.00042 -0.00126 101 102 103 104 105 101 2PX 0.73999 102 2PY -0.00375 0.60252 103 2PZ 0.13056 -0.01038 0.64455 104 3S 0.00765 0.24764 -0.00319 0.77263 105 3PX 0.51016 -0.01083 0.10125 0.00250 0.35395 106 3PY -0.00636 0.32613 -0.00603 0.15099 -0.00877 107 3PZ 0.10109 -0.00262 0.43484 -0.00018 0.07726 108 4XX -0.00380 0.00523 -0.00172 -0.01144 -0.00260 109 4YY 0.00242 -0.04179 -0.00167 -0.02406 0.00216 110 4ZZ 0.00166 0.00526 0.00344 -0.00899 0.00112 111 4XY -0.03419 -0.00195 -0.00065 -0.00087 -0.02286 112 4XZ 0.00253 -0.00020 -0.00305 -0.00380 0.00166 113 4YZ -0.00080 0.00173 -0.03363 0.00070 -0.00099 114 12 O 1S 0.00016 0.00018 -0.00018 -0.00117 0.00011 115 2S -0.00033 -0.00436 -0.00012 -0.00212 0.00005 116 2PX 0.02790 -0.00395 -0.02911 -0.00117 0.01994 117 2PY 0.00394 -0.00082 -0.00668 -0.01440 0.00382 118 2PZ -0.02911 0.00669 0.04769 0.00193 -0.02407 119 3S -0.00117 0.01440 0.00193 0.01365 -0.00165 120 3PX 0.01994 -0.00382 -0.02407 -0.00164 0.01414 121 3PY 0.00247 0.00372 -0.00434 -0.00406 0.00209 122 3PZ -0.02419 0.00503 0.03577 0.00233 -0.01994 123 4XX -0.00022 -0.00118 0.00010 -0.00017 -0.00015 124 4YY 0.00018 -0.00057 -0.00047 -0.00175 0.00025 125 4ZZ 0.00007 -0.00140 -0.00020 -0.00008 0.00007 126 4XY 0.00083 -0.00035 -0.00110 0.00008 0.00069 127 4XZ 0.00031 0.00009 -0.00042 -0.00013 0.00025 128 4YZ -0.00100 0.00031 0.00152 -0.00016 -0.00079 129 13 C 1S 0.00295 -0.00001 -0.00211 0.00226 0.00208 130 2S -0.00604 -0.00029 0.00706 -0.00379 -0.00483 131 2PX -0.00181 -0.00218 0.00294 -0.00829 -0.00142 132 2PY -0.00144 -0.00248 -0.01135 -0.00618 -0.00211 133 2PZ 0.00792 -0.00139 -0.00489 0.00941 0.00602 134 3S -0.01871 0.01076 0.00591 -0.00825 -0.01377 135 3PX 0.00820 -0.00831 -0.00270 -0.00730 0.00467 136 3PY -0.00826 0.00497 -0.00781 -0.00281 -0.00693 137 3PZ -0.00733 0.00016 0.01423 0.00687 -0.00647 138 4XX -0.00027 0.00009 0.00071 0.00035 -0.00015 139 4YY -0.00035 0.00020 0.00033 -0.00029 -0.00033 140 4ZZ 0.00120 0.00009 -0.00055 0.00045 0.00087 141 4XY 0.00145 -0.00029 -0.00176 -0.00021 0.00110 142 4XZ -0.00167 0.00002 0.00129 -0.00052 -0.00129 143 4YZ -0.00132 0.00023 0.00199 0.00029 -0.00089 144 14 H 1S -0.00427 -0.00130 0.00197 -0.00325 -0.00298 145 2S 0.00053 0.00086 -0.00965 0.00000 0.00185 146 15 H 1S 0.00832 0.00010 -0.00604 0.00647 0.00630 147 2S 0.02401 -0.00310 -0.02168 0.00422 0.01824 148 16 C 1S -0.00676 0.00171 0.00658 -0.00118 -0.00374 149 2S 0.01461 -0.00125 -0.01322 -0.00582 0.00785 150 2PX 0.04253 -0.00640 -0.05132 -0.01868 0.03154 151 2PY 0.01205 -0.00043 0.00224 -0.00656 0.00786 152 2PZ -0.02659 0.00377 0.03227 -0.01053 -0.01944 153 3S 0.04729 -0.02927 -0.02952 -0.01884 0.02995 154 3PX 0.01496 -0.00200 -0.01998 -0.00056 0.01244 155 3PY 0.03254 -0.00192 -0.00175 -0.01197 0.02333 156 3PZ -0.00074 -0.00435 0.03812 -0.00681 -0.00020 157 4XX -0.00005 0.00061 0.00192 0.00007 0.00036 158 4YY 0.00034 -0.00012 0.00005 -0.00084 0.00009 159 4ZZ 0.00065 0.00006 -0.00159 0.00030 0.00040 160 4XY -0.00083 0.00026 0.00067 -0.00003 -0.00057 161 4XZ -0.00132 -0.00033 0.00016 0.00035 -0.00122 162 4YZ 0.00072 -0.00019 -0.00068 0.00015 0.00044 163 17 H 1S 0.00696 -0.00220 -0.00318 -0.00998 0.00347 164 2S -0.06201 0.01963 0.01089 0.01586 -0.04476 165 18 C 1S 0.00187 -0.00039 -0.00267 -0.00178 0.00156 166 2S -0.00492 -0.00046 0.00633 0.00483 -0.00340 167 2PX -0.00924 -0.00241 -0.00321 0.01347 -0.00965 168 2PY -0.00537 0.00010 0.00470 0.00582 -0.00526 169 2PZ -0.00530 0.00461 0.01988 0.00436 -0.00245 170 3S -0.00040 0.00451 0.01639 0.01262 0.00120 171 3PX -0.00258 -0.00004 -0.00208 0.00794 -0.00344 172 3PY -0.00310 0.00118 0.01472 0.00195 -0.00211 173 3PZ -0.00502 0.00686 0.01745 0.00329 -0.00138 174 4XX 0.00189 -0.00050 -0.00232 -0.00029 0.00132 175 4YY -0.00010 -0.00011 0.00026 -0.00032 -0.00002 176 4ZZ -0.00176 0.00014 0.00166 -0.00008 -0.00126 177 4XY 0.00112 -0.00010 -0.00142 0.00016 0.00083 178 4XZ -0.00069 0.00021 0.00126 0.00036 -0.00053 179 4YZ -0.00130 0.00026 0.00232 0.00049 -0.00102 180 19 H 1S 0.00068 -0.00058 -0.00226 -0.00236 0.00065 181 2S -0.00139 -0.00029 -0.00657 -0.00320 -0.00096 182 20 C 1S 0.00182 -0.00067 -0.00585 -0.00064 0.00159 183 2S -0.00684 0.00328 0.01209 0.00183 -0.00518 184 2PX -0.01243 0.00712 0.03066 -0.00418 -0.00806 185 2PY -0.00553 0.00369 0.01292 -0.00616 -0.00351 186 2PZ 0.00511 -0.00549 -0.02075 0.00327 0.00403 187 3S -0.00139 -0.00251 0.02648 0.00031 -0.00260 188 3PX -0.01369 0.01066 0.03503 -0.00215 -0.00986 189 3PY 0.00280 -0.00889 0.01186 -0.00086 0.00109 190 3PZ 0.00344 -0.00242 -0.02332 0.00244 0.00226 191 4XX 0.00122 0.00002 -0.00285 -0.00035 0.00099 192 4YY -0.00077 0.00020 0.00018 0.00024 -0.00060 193 4ZZ -0.00024 0.00053 0.00081 0.00001 -0.00010 194 4XY -0.00011 -0.00006 -0.00005 -0.00004 -0.00012 195 4XZ -0.00114 -0.00003 0.00224 0.00031 -0.00094 196 4YZ -0.00006 0.00023 0.00063 -0.00020 -0.00002 197 21 H 1S -0.00110 -0.00167 -0.00176 0.00442 -0.00117 198 2S -0.00233 -0.00615 -0.00085 0.00491 -0.00239 199 22 C 1S -0.00116 -0.00010 -0.00008 0.00084 -0.00117 200 2S 0.00084 -0.00069 0.00039 -0.00005 0.00083 201 2PX -0.01551 0.00394 0.03224 0.00350 -0.01302 202 2PY 0.00195 0.00079 0.00180 -0.00380 0.00285 203 2PZ 0.02024 -0.00421 -0.03703 -0.00274 0.01570 204 3S 0.00308 0.00746 0.00564 -0.00575 0.00268 205 3PX -0.01282 0.00732 0.02766 0.00105 -0.01024 206 3PY 0.00145 0.00256 0.00470 -0.00451 0.00183 207 3PZ 0.01637 -0.00181 -0.03116 -0.00492 0.01248 208 4XX -0.00056 0.00030 0.00093 -0.00015 -0.00041 209 4YY -0.00014 -0.00014 0.00014 0.00027 -0.00010 210 4ZZ -0.00021 -0.00026 -0.00070 0.00024 -0.00016 211 4XY -0.00078 -0.00017 -0.00033 0.00038 -0.00064 212 4XZ -0.00033 0.00015 0.00057 0.00008 -0.00030 213 4YZ -0.00037 0.00038 0.00145 -0.00005 -0.00017 214 23 H 1S -0.00399 0.00020 0.00348 0.00154 -0.00306 215 2S -0.00499 0.00219 0.00602 0.00084 -0.00367 106 107 108 109 110 106 3PY 0.17852 107 3PZ -0.00185 0.29555 108 4XX 0.00264 -0.00119 0.00052 109 4YY -0.02254 -0.00137 -0.00014 0.00322 110 4ZZ 0.00265 0.00233 0.00041 -0.00017 0.00042 111 4XY -0.00086 -0.00091 0.00017 0.00000 -0.00009 112 4XZ -0.00017 -0.00198 0.00006 0.00008 0.00005 113 4YZ 0.00091 -0.02208 0.00009 0.00002 -0.00017 114 12 O 1S 0.00024 -0.00012 0.00004 0.00012 0.00003 115 2S -0.00142 -0.00021 0.00027 0.00025 0.00030 116 2PX -0.00248 -0.02419 -0.00022 0.00018 0.00007 117 2PY 0.00372 -0.00503 0.00118 0.00057 0.00140 118 2PZ 0.00435 0.03577 0.00010 -0.00047 -0.00020 119 3S 0.00406 0.00233 -0.00017 -0.00175 -0.00008 120 3PX -0.00209 -0.01994 -0.00015 0.00025 0.00007 121 3PY 0.00309 -0.00312 0.00053 -0.00015 0.00070 122 3PZ 0.00313 0.02688 0.00004 -0.00040 -0.00016 123 4XX -0.00053 0.00004 -0.00002 0.00010 -0.00003 124 4YY 0.00015 -0.00040 0.00010 0.00010 0.00010 125 4ZZ -0.00070 -0.00016 -0.00003 0.00010 -0.00003 126 4XY -0.00023 -0.00089 -0.00001 0.00001 -0.00001 127 4XZ 0.00010 -0.00034 0.00000 0.00001 0.00000 128 4YZ 0.00022 0.00121 0.00001 -0.00001 -0.00001 129 13 C 1S -0.00090 -0.00212 -0.00014 -0.00013 -0.00022 130 2S 0.00164 0.00633 0.00024 0.00037 0.00047 131 2PX 0.00182 0.00273 0.00064 0.00051 0.00064 132 2PY -0.00067 -0.00949 0.00015 0.00088 0.00041 133 2PZ -0.00378 -0.00448 -0.00049 -0.00043 -0.00087 134 3S 0.00772 0.00549 0.00056 -0.00009 0.00056 135 3PX -0.00331 -0.00083 0.00027 0.00072 0.00021 136 3PY 0.00318 -0.00659 0.00019 0.00003 0.00033 137 3PZ -0.00087 0.01177 -0.00031 -0.00030 -0.00046 138 4XX 0.00000 0.00045 -0.00001 -0.00001 -0.00001 139 4YY 0.00023 0.00033 0.00002 -0.00001 0.00003 140 4ZZ -0.00008 -0.00039 -0.00002 -0.00002 -0.00004 141 4XY -0.00019 -0.00146 0.00003 0.00000 -0.00003 142 4XZ 0.00021 0.00109 0.00002 0.00003 0.00006 143 4YZ 0.00017 0.00161 -0.00002 -0.00004 0.00001 144 14 H 1S 0.00069 0.00159 0.00025 0.00029 0.00038 145 2S 0.00103 -0.00842 0.00005 -0.00001 0.00039 146 15 H 1S -0.00217 -0.00499 -0.00037 -0.00028 -0.00060 147 2S -0.00406 -0.01754 -0.00024 -0.00007 -0.00069 148 16 C 1S 0.00170 0.00415 0.00028 0.00030 0.00054 149 2S 0.00016 -0.00878 0.00037 0.00014 0.00011 150 2PX -0.00020 -0.04076 0.00151 0.00096 0.00032 151 2PY 0.00155 0.00289 0.00056 -0.00050 0.00004 152 2PZ 0.00544 0.02474 0.00028 0.00042 0.00125 153 3S -0.01539 -0.01710 0.00005 0.00212 -0.00032 154 3PX 0.00010 -0.01810 0.00072 0.00011 -0.00015 155 3PY -0.00054 -0.00200 0.00032 0.00023 0.00021 156 3PZ -0.00135 0.02828 -0.00020 0.00056 0.00066 157 4XX 0.00019 0.00103 -0.00001 -0.00003 -0.00002 158 4YY 0.00018 0.00027 0.00004 0.00001 0.00004 159 4ZZ -0.00008 -0.00122 -0.00002 -0.00001 -0.00002 160 4XY 0.00008 0.00053 -0.00002 -0.00003 -0.00002 161 4XZ -0.00024 0.00044 -0.00004 0.00002 0.00000 162 4YZ -0.00016 -0.00041 0.00000 -0.00003 -0.00003 163 17 H 1S 0.00104 -0.00095 0.00062 -0.00004 0.00026 164 2S 0.01290 0.00871 0.00045 -0.00196 0.00014 165 18 C 1S 0.00043 -0.00179 0.00012 -0.00004 0.00006 166 2S -0.00165 0.00550 -0.00046 -0.00012 -0.00030 167 2PX -0.00429 0.00124 -0.00085 -0.00046 -0.00084 168 2PY -0.00155 0.00348 -0.00033 -0.00008 -0.00017 169 2PZ 0.00115 0.01286 -0.00041 -0.00040 -0.00014 170 3S 0.00131 0.00836 -0.00027 -0.00055 -0.00018 171 3PX -0.00116 -0.00090 -0.00029 -0.00032 -0.00030 172 3PY -0.00003 0.01119 -0.00019 -0.00016 -0.00005 173 3PZ 0.00382 0.00978 0.00006 -0.00044 0.00011 174 4XX -0.00031 -0.00178 0.00002 0.00004 -0.00002 175 4YY 0.00006 0.00023 0.00002 0.00001 0.00001 176 4ZZ 0.00011 0.00125 -0.00001 0.00001 0.00003 177 4XY -0.00010 -0.00116 0.00001 -0.00002 -0.00003 178 4XZ 0.00007 0.00097 -0.00002 -0.00001 0.00001 179 4YZ 0.00013 0.00198 -0.00003 -0.00004 0.00000 180 19 H 1S 0.00014 -0.00223 0.00017 0.00027 0.00021 181 2S 0.00070 -0.00597 0.00029 0.00029 0.00027 182 20 C 1S -0.00031 -0.00465 0.00012 0.00006 0.00000 183 2S 0.00188 0.00982 -0.00011 -0.00033 0.00009 184 2PX 0.00620 0.02598 0.00001 -0.00020 0.00054 185 2PY 0.00431 0.01102 0.00039 -0.00012 0.00045 186 2PZ -0.00380 -0.01675 0.00009 -0.00013 -0.00035 187 3S -0.00022 0.02025 -0.00011 0.00005 0.00032 188 3PX 0.00745 0.02847 -0.00007 -0.00045 0.00047 189 3PY -0.00426 0.00946 -0.00006 0.00046 0.00004 190 3PZ -0.00203 -0.01842 0.00009 -0.00016 -0.00024 191 4XX 0.00003 -0.00240 0.00005 0.00001 -0.00001 192 4YY 0.00008 0.00020 -0.00002 -0.00001 0.00001 193 4ZZ 0.00029 0.00076 0.00000 -0.00004 0.00000 194 4XY 0.00002 0.00002 0.00001 0.00001 0.00002 195 4XZ 0.00000 0.00182 -0.00002 -0.00001 0.00002 196 4YZ 0.00021 0.00048 0.00001 0.00000 0.00002 197 21 H 1S -0.00208 -0.00158 -0.00028 -0.00004 -0.00020 198 2S -0.00483 -0.00056 -0.00031 0.00019 -0.00033 199 22 C 1S -0.00030 0.00000 -0.00006 0.00002 -0.00002 200 2S -0.00027 0.00001 0.00003 0.00000 -0.00003 201 2PX 0.00199 0.02742 -0.00046 -0.00028 0.00017 202 2PY 0.00171 0.00203 0.00016 -0.00005 0.00011 203 2PZ -0.00298 -0.03251 0.00044 0.00028 -0.00033 204 3S 0.00440 0.00519 0.00016 -0.00040 0.00009 205 3PX 0.00379 0.02393 -0.00037 -0.00042 0.00021 206 3PY 0.00194 0.00468 0.00010 -0.00011 0.00012 207 3PZ -0.00138 -0.02567 0.00035 0.00025 -0.00024 208 4XX 0.00024 0.00080 0.00000 0.00000 0.00002 209 4YY -0.00015 0.00013 -0.00002 0.00000 -0.00002 210 4ZZ -0.00018 -0.00061 0.00000 0.00000 -0.00001 211 4XY -0.00017 -0.00009 -0.00002 -0.00001 -0.00002 212 4XZ 0.00006 0.00045 -0.00001 -0.00001 0.00000 213 4YZ 0.00022 0.00106 -0.00001 -0.00001 0.00001 214 23 H 1S -0.00012 0.00299 -0.00009 -0.00005 -0.00001 215 2S 0.00085 0.00553 -0.00015 -0.00013 0.00001 111 112 113 114 115 111 4XY 0.00185 112 4XZ -0.00015 0.00006 113 4YZ -0.00016 0.00019 0.00195 114 12 O 1S 0.00001 0.00001 -0.00002 2.07880 115 2S -0.00005 0.00002 0.00003 -0.18258 0.50275 116 2PX -0.00083 0.00031 0.00100 -0.00357 0.01037 117 2PY -0.00035 -0.00009 0.00031 0.04157 -0.08231 118 2PZ 0.00110 -0.00042 -0.00152 0.00242 -0.00715 119 3S -0.00008 -0.00013 0.00016 -0.24637 0.60155 120 3PX -0.00069 0.00025 0.00079 -0.00268 0.00714 121 3PY -0.00023 -0.00010 0.00022 0.03430 -0.06275 122 3PZ 0.00089 -0.00034 -0.00121 0.00175 -0.00445 123 4XX 0.00001 0.00000 -0.00001 -0.01192 -0.01061 124 4YY -0.00001 0.00001 0.00001 -0.01047 -0.01115 125 4ZZ 0.00001 0.00000 0.00001 -0.01282 -0.00868 126 4XY -0.00001 0.00001 0.00003 -0.00025 0.00042 127 4XZ -0.00001 0.00001 0.00001 0.00138 -0.00298 128 4YZ 0.00003 -0.00001 -0.00002 0.00030 -0.00059 129 13 C 1S 0.00001 0.00000 0.00000 0.00002 -0.00060 130 2S 0.00001 0.00001 -0.00002 -0.00031 0.00194 131 2PX -0.00030 -0.00008 0.00027 0.00003 0.00184 132 2PY -0.00008 0.00011 0.00049 0.00051 -0.00279 133 2PZ 0.00000 -0.00003 0.00006 -0.00004 -0.00176 134 3S 0.00060 0.00011 0.00006 0.00118 -0.00353 135 3PX -0.00080 -0.00001 0.00046 0.00101 -0.00106 136 3PY 0.00004 0.00006 0.00021 0.00026 -0.00048 137 3PZ 0.00027 -0.00016 -0.00051 -0.00068 0.00031 138 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00010 139 4YY -0.00001 -0.00001 -0.00001 -0.00001 0.00001 140 4ZZ -0.00003 0.00001 0.00001 -0.00003 0.00000 141 4XY -0.00006 -0.00001 0.00003 -0.00007 0.00022 142 4XZ 0.00004 0.00000 -0.00002 0.00002 0.00008 143 4YZ 0.00006 0.00000 -0.00005 0.00000 0.00002 144 14 H 1S 0.00000 -0.00003 0.00014 -0.00019 0.00137 145 2S 0.00010 0.00008 0.00036 -0.00068 0.00266 146 15 H 1S -0.00008 0.00005 0.00007 -0.00005 -0.00116 147 2S -0.00071 0.00013 0.00062 0.00025 -0.00140 148 16 C 1S 0.00037 0.00004 -0.00027 -0.00011 0.00048 149 2S -0.00084 -0.00006 0.00066 0.00021 -0.00094 150 2PX -0.00214 -0.00009 0.00154 0.00057 -0.00105 151 2PY -0.00084 -0.00030 0.00026 -0.00070 0.00114 152 2PZ 0.00074 -0.00005 -0.00063 -0.00022 0.00031 153 3S -0.00253 0.00014 0.00207 -0.00056 0.00135 154 3PX -0.00031 -0.00026 0.00007 0.00044 -0.00154 155 3PY -0.00138 0.00009 0.00019 0.00039 -0.00156 156 3PZ 0.00019 -0.00002 -0.00113 -0.00027 0.00028 157 4XX 0.00010 0.00000 -0.00011 -0.00002 0.00003 158 4YY -0.00008 -0.00001 0.00004 -0.00008 0.00014 159 4ZZ -0.00006 0.00002 0.00003 0.00005 -0.00020 160 4XY 0.00005 0.00000 -0.00003 0.00004 -0.00013 161 4XZ 0.00001 0.00000 0.00004 -0.00004 0.00013 162 4YZ -0.00005 -0.00001 0.00003 -0.00003 0.00004 163 17 H 1S -0.00074 -0.00024 0.00044 -0.00043 0.00065 164 2S 0.00225 -0.00057 -0.00067 -0.00068 0.00134 165 18 C 1S -0.00018 0.00001 0.00006 -0.00015 0.00032 166 2S 0.00040 0.00001 -0.00015 -0.00007 0.00015 167 2PX 0.00034 -0.00005 0.00004 -0.00008 -0.00053 168 2PY 0.00051 0.00009 -0.00018 -0.00050 0.00098 169 2PZ 0.00073 0.00016 -0.00069 0.00015 -0.00003 170 3S 0.00055 -0.00015 -0.00133 0.00272 -0.00647 171 3PX 0.00003 -0.00010 -0.00023 0.00102 -0.00309 172 3PY 0.00044 -0.00002 -0.00048 -0.00164 0.00369 173 3PZ 0.00075 0.00000 -0.00091 0.00114 -0.00254 174 4XX -0.00008 0.00001 0.00007 0.00000 0.00000 175 4YY 0.00000 -0.00001 0.00001 -0.00003 0.00004 176 4ZZ 0.00009 0.00000 -0.00005 -0.00006 0.00015 177 4XY -0.00005 0.00000 0.00004 0.00003 -0.00002 178 4XZ 0.00006 0.00000 -0.00004 0.00001 -0.00006 179 4YZ 0.00006 -0.00001 -0.00006 -0.00002 0.00007 180 19 H 1S 0.00000 0.00000 0.00010 -0.00014 0.00025 181 2S 0.00001 0.00000 0.00013 0.00042 -0.00126 182 20 C 1S -0.00007 0.00001 0.00015 -0.00019 0.00108 183 2S 0.00032 -0.00004 -0.00028 0.00028 -0.00053 184 2PX 0.00042 0.00013 -0.00065 0.00148 -0.00084 185 2PY 0.00010 0.00001 -0.00028 -0.00181 0.00453 186 2PZ -0.00038 -0.00013 0.00029 0.00029 0.00116 187 3S -0.00029 -0.00016 -0.00102 0.00539 -0.00709 188 3PX 0.00053 0.00010 -0.00087 -0.00134 0.00499 189 3PY -0.00043 -0.00011 -0.00046 -0.00306 0.00752 190 3PZ -0.00035 -0.00007 0.00054 0.00104 -0.00132 191 4XX -0.00005 0.00001 0.00009 0.00007 -0.00037 192 4YY 0.00003 0.00000 -0.00001 0.00003 -0.00018 193 4ZZ 0.00003 0.00000 -0.00002 -0.00012 -0.00002 194 4XY -0.00001 0.00000 0.00001 -0.00010 0.00039 195 4XZ 0.00005 -0.00001 -0.00007 -0.00007 0.00006 196 4YZ 0.00001 0.00000 -0.00002 -0.00004 0.00017 197 21 H 1S 0.00006 -0.00004 -0.00003 0.00173 -0.00341 198 2S 0.00002 -0.00012 -0.00008 -0.00515 0.01046 199 22 C 1S 0.00011 0.00001 -0.00002 0.00025 -0.00036 200 2S -0.00010 -0.00007 0.00002 -0.00009 -0.00045 201 2PX 0.00077 -0.00013 -0.00080 -0.00096 0.00029 202 2PY -0.00024 -0.00009 0.00001 0.00059 -0.00085 203 2PZ -0.00076 0.00005 0.00096 -0.00014 -0.00063 204 3S -0.00011 0.00006 0.00019 -0.00406 0.00739 205 3PX 0.00070 -0.00001 -0.00055 -0.00162 0.00229 206 3PY -0.00002 0.00000 0.00006 -0.00053 0.00115 207 3PZ -0.00072 0.00016 0.00105 -0.00124 0.00256 208 4XX 0.00003 0.00001 -0.00001 0.00007 -0.00009 209 4YY 0.00001 0.00000 -0.00001 0.00005 -0.00002 210 4ZZ 0.00001 0.00000 0.00000 0.00005 0.00002 211 4XY 0.00002 0.00000 0.00000 0.00000 0.00001 212 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00019 213 4YZ 0.00004 0.00001 -0.00004 0.00004 -0.00005 214 23 H 1S 0.00014 0.00005 -0.00013 -0.00006 0.00077 215 2S 0.00028 0.00010 -0.00011 -0.00032 0.00153 116 117 118 119 120 116 2PX 0.74000 117 2PY 0.00374 0.60252 118 2PZ 0.13055 0.01037 0.64454 119 3S 0.00763 -0.24765 -0.00318 0.77263 120 3PX 0.51017 0.01081 0.10125 0.00249 0.35395 121 3PY 0.00634 0.32613 0.00602 -0.15099 0.00876 122 3PZ 0.10109 0.00261 0.43484 -0.00018 0.07726 123 4XX -0.00380 -0.00523 -0.00172 -0.01144 -0.00260 124 4YY 0.00242 0.04179 -0.00167 -0.02406 0.00215 125 4ZZ 0.00166 -0.00526 0.00344 -0.00899 0.00112 126 4XY 0.03420 -0.00195 0.00065 0.00086 0.02286 127 4XZ 0.00253 0.00020 -0.00305 -0.00380 0.00166 128 4YZ 0.00080 0.00173 0.03363 -0.00070 0.00099 129 13 C 1S 0.00295 0.00001 -0.00211 0.00226 0.00208 130 2S -0.00604 0.00029 0.00706 -0.00379 -0.00483 131 2PX -0.00181 0.00218 0.00294 -0.00829 -0.00142 132 2PY 0.00145 -0.00248 0.01135 0.00618 0.00211 133 2PZ 0.00791 0.00139 -0.00489 0.00942 0.00602 134 3S -0.01872 -0.01077 0.00590 -0.00825 -0.01378 135 3PX 0.00821 0.00831 -0.00270 -0.00730 0.00468 136 3PY 0.00826 0.00497 0.00781 0.00281 0.00693 137 3PZ -0.00732 -0.00016 0.01423 0.00687 -0.00646 138 4XX -0.00027 -0.00009 0.00071 0.00035 -0.00015 139 4YY -0.00035 -0.00020 0.00033 -0.00029 -0.00033 140 4ZZ 0.00120 -0.00009 -0.00055 0.00045 0.00087 141 4XY -0.00145 -0.00029 0.00176 0.00021 -0.00110 142 4XZ -0.00167 -0.00002 0.00129 -0.00052 -0.00129 143 4YZ 0.00132 0.00023 -0.00199 -0.00029 0.00089 144 14 H 1S -0.00427 0.00130 0.00197 -0.00325 -0.00298 145 2S 0.00053 -0.00086 -0.00965 0.00000 0.00185 146 15 H 1S 0.00832 -0.00010 -0.00604 0.00647 0.00629 147 2S 0.02401 0.00309 -0.02168 0.00422 0.01824 148 16 C 1S 0.00182 0.00067 -0.00585 -0.00064 0.00159 149 2S -0.00684 -0.00327 0.01208 0.00183 -0.00518 150 2PX -0.01243 -0.00712 0.03066 -0.00418 -0.00806 151 2PY 0.00553 0.00369 -0.01292 0.00616 0.00351 152 2PZ 0.00511 0.00549 -0.02075 0.00327 0.00403 153 3S -0.00139 0.00251 0.02648 0.00031 -0.00260 154 3PX -0.01369 -0.01065 0.03502 -0.00215 -0.00986 155 3PY -0.00279 -0.00890 -0.01186 0.00086 -0.00108 156 3PZ 0.00345 0.00243 -0.02332 0.00243 0.00226 157 4XX 0.00122 -0.00002 -0.00285 -0.00035 0.00099 158 4YY -0.00077 -0.00020 0.00018 0.00024 -0.00060 159 4ZZ -0.00024 -0.00053 0.00081 0.00001 -0.00010 160 4XY 0.00011 -0.00006 0.00005 0.00004 0.00012 161 4XZ -0.00114 0.00003 0.00224 0.00031 -0.00094 162 4YZ 0.00006 0.00023 -0.00063 0.00021 0.00002 163 17 H 1S -0.00110 0.00167 -0.00175 0.00442 -0.00117 164 2S -0.00234 0.00615 -0.00084 0.00491 -0.00239 165 18 C 1S -0.00116 0.00010 -0.00008 0.00085 -0.00117 166 2S 0.00084 0.00069 0.00040 -0.00005 0.00083 167 2PX -0.01551 -0.00394 0.03224 0.00350 -0.01302 168 2PY -0.00195 0.00079 -0.00180 0.00380 -0.00284 169 2PZ 0.02024 0.00420 -0.03703 -0.00274 0.01570 170 3S 0.00309 -0.00746 0.00563 -0.00575 0.00269 171 3PX -0.01282 -0.00732 0.02766 0.00105 -0.01024 172 3PY -0.00145 0.00256 -0.00471 0.00451 -0.00183 173 3PZ 0.01637 0.00181 -0.03116 -0.00492 0.01248 174 4XX -0.00056 -0.00030 0.00093 -0.00015 -0.00041 175 4YY -0.00014 0.00014 0.00014 0.00027 -0.00010 176 4ZZ -0.00021 0.00026 -0.00070 0.00024 -0.00016 177 4XY 0.00078 -0.00017 0.00033 -0.00038 0.00064 178 4XZ -0.00033 -0.00015 0.00057 0.00008 -0.00030 179 4YZ 0.00037 0.00038 -0.00145 0.00005 0.00017 180 19 H 1S -0.00399 -0.00020 0.00348 0.00154 -0.00306 181 2S -0.00499 -0.00219 0.00602 0.00084 -0.00367 182 20 C 1S -0.00676 -0.00171 0.00658 -0.00118 -0.00374 183 2S 0.01461 0.00124 -0.01323 -0.00582 0.00785 184 2PX 0.04253 0.00639 -0.05132 -0.01868 0.03153 185 2PY -0.01206 -0.00043 -0.00223 0.00656 -0.00786 186 2PZ -0.02659 -0.00376 0.03227 -0.01053 -0.01944 187 3S 0.04729 0.02926 -0.02952 -0.01884 0.02996 188 3PX 0.01494 0.00200 -0.01998 -0.00055 0.01243 189 3PY -0.03251 -0.00191 0.00176 0.01196 -0.02331 190 3PZ -0.00073 0.00435 0.03812 -0.00682 -0.00020 191 4XX -0.00005 -0.00061 0.00192 0.00007 0.00036 192 4YY 0.00034 0.00012 0.00005 -0.00084 0.00009 193 4ZZ 0.00065 -0.00006 -0.00159 0.00030 0.00040 194 4XY 0.00083 0.00026 -0.00067 0.00003 0.00057 195 4XZ -0.00132 0.00033 0.00016 0.00035 -0.00122 196 4YZ -0.00072 -0.00019 0.00068 -0.00015 -0.00044 197 21 H 1S 0.00696 0.00220 -0.00318 -0.00998 0.00347 198 2S -0.06199 -0.01961 0.01090 0.01585 -0.04474 199 22 C 1S 0.00187 0.00039 -0.00267 -0.00178 0.00156 200 2S -0.00492 0.00046 0.00633 0.00483 -0.00340 201 2PX -0.00924 0.00241 -0.00321 0.01347 -0.00964 202 2PY 0.00537 0.00010 -0.00470 -0.00582 0.00526 203 2PZ -0.00530 -0.00461 0.01988 0.00436 -0.00245 204 3S -0.00041 -0.00452 0.01639 0.01263 0.00119 205 3PX -0.00258 0.00004 -0.00208 0.00794 -0.00344 206 3PY 0.00309 0.00118 -0.01472 -0.00195 0.00211 207 3PZ -0.00503 -0.00687 0.01745 0.00329 -0.00139 208 4XX 0.00189 0.00050 -0.00232 -0.00029 0.00132 209 4YY -0.00010 0.00011 0.00026 -0.00032 -0.00002 210 4ZZ -0.00176 -0.00014 0.00166 -0.00008 -0.00126 211 4XY -0.00112 -0.00010 0.00142 -0.00016 -0.00083 212 4XZ -0.00069 -0.00021 0.00126 0.00036 -0.00053 213 4YZ 0.00130 0.00026 -0.00232 -0.00049 0.00102 214 23 H 1S 0.00068 0.00058 -0.00226 -0.00236 0.00065 215 2S -0.00140 0.00029 -0.00657 -0.00320 -0.00096 121 122 123 124 125 121 3PY 0.17852 122 3PZ 0.00185 0.29554 123 4XX -0.00264 -0.00119 0.00052 124 4YY 0.02254 -0.00137 -0.00014 0.00322 125 4ZZ -0.00265 0.00233 0.00041 -0.00017 0.00042 126 4XY -0.00086 0.00090 -0.00017 0.00000 0.00009 127 4XZ 0.00017 -0.00197 0.00006 0.00008 0.00005 128 4YZ 0.00091 0.02208 -0.00009 -0.00002 0.00017 129 13 C 1S 0.00090 -0.00212 -0.00014 -0.00013 -0.00022 130 2S -0.00164 0.00633 0.00024 0.00037 0.00047 131 2PX -0.00182 0.00273 0.00064 0.00051 0.00064 132 2PY -0.00067 0.00949 -0.00015 -0.00088 -0.00041 133 2PZ 0.00378 -0.00448 -0.00049 -0.00043 -0.00087 134 3S -0.00772 0.00549 0.00056 -0.00009 0.00056 135 3PX 0.00331 -0.00083 0.00027 0.00072 0.00021 136 3PY 0.00318 0.00659 -0.00019 -0.00003 -0.00033 137 3PZ 0.00087 0.01177 -0.00031 -0.00030 -0.00046 138 4XX 0.00000 0.00045 -0.00001 -0.00001 -0.00001 139 4YY -0.00023 0.00033 0.00002 -0.00001 0.00003 140 4ZZ 0.00008 -0.00039 -0.00002 -0.00002 -0.00004 141 4XY -0.00019 0.00146 -0.00003 0.00000 0.00003 142 4XZ -0.00021 0.00109 0.00002 0.00003 0.00006 143 4YZ 0.00017 -0.00161 0.00002 0.00004 -0.00001 144 14 H 1S -0.00069 0.00159 0.00025 0.00029 0.00038 145 2S -0.00104 -0.00842 0.00005 -0.00001 0.00039 146 15 H 1S 0.00217 -0.00499 -0.00037 -0.00028 -0.00060 147 2S 0.00406 -0.01754 -0.00024 -0.00007 -0.00069 148 16 C 1S 0.00031 -0.00465 0.00012 0.00006 0.00000 149 2S -0.00188 0.00981 -0.00011 -0.00033 0.00009 150 2PX -0.00620 0.02597 0.00001 -0.00020 0.00054 151 2PY 0.00431 -0.01102 -0.00039 0.00012 -0.00045 152 2PZ 0.00380 -0.01675 0.00009 -0.00013 -0.00035 153 3S 0.00022 0.02025 -0.00011 0.00005 0.00032 154 3PX -0.00745 0.02846 -0.00007 -0.00045 0.00047 155 3PY -0.00426 -0.00947 0.00006 -0.00046 -0.00004 156 3PZ 0.00203 -0.01842 0.00009 -0.00016 -0.00024 157 4XX -0.00003 -0.00240 0.00005 0.00001 -0.00001 158 4YY -0.00008 0.00020 -0.00002 -0.00001 0.00001 159 4ZZ -0.00029 0.00076 0.00000 -0.00004 0.00000 160 4XY 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 161 4XZ 0.00000 0.00182 -0.00002 -0.00001 0.00002 162 4YZ 0.00021 -0.00048 -0.00001 0.00000 -0.00002 163 17 H 1S 0.00208 -0.00158 -0.00028 -0.00004 -0.00020 164 2S 0.00483 -0.00056 -0.00031 0.00019 -0.00033 165 18 C 1S 0.00030 0.00000 -0.00006 0.00002 -0.00002 166 2S 0.00027 0.00001 0.00003 0.00000 -0.00003 167 2PX -0.00199 0.02742 -0.00046 -0.00028 0.00017 168 2PY 0.00171 -0.00203 -0.00016 0.00005 -0.00011 169 2PZ 0.00298 -0.03251 0.00044 0.00028 -0.00033 170 3S -0.00440 0.00519 0.00016 -0.00040 0.00009 171 3PX -0.00379 0.02393 -0.00037 -0.00042 0.00021 172 3PY 0.00194 -0.00468 -0.00010 0.00011 -0.00012 173 3PZ 0.00138 -0.02567 0.00035 0.00025 -0.00024 174 4XX -0.00024 0.00080 0.00000 0.00000 0.00002 175 4YY 0.00015 0.00013 -0.00002 0.00000 -0.00002 176 4ZZ 0.00018 -0.00061 0.00000 0.00000 -0.00001 177 4XY -0.00017 0.00009 0.00002 0.00001 0.00002 178 4XZ -0.00006 0.00045 -0.00001 -0.00001 0.00000 179 4YZ 0.00022 -0.00106 0.00001 0.00001 -0.00001 180 19 H 1S 0.00012 0.00299 -0.00009 -0.00005 -0.00001 181 2S -0.00085 0.00553 -0.00015 -0.00013 0.00001 182 20 C 1S -0.00170 0.00415 0.00028 0.00030 0.00054 183 2S -0.00016 -0.00879 0.00037 0.00014 0.00011 184 2PX 0.00020 -0.04076 0.00151 0.00096 0.00032 185 2PY 0.00155 -0.00288 -0.00056 0.00050 -0.00004 186 2PZ -0.00543 0.02474 0.00027 0.00042 0.00125 187 3S 0.01539 -0.01710 0.00005 0.00212 -0.00032 188 3PX -0.00010 -0.01810 0.00072 0.00011 -0.00015 189 3PY -0.00053 0.00201 -0.00032 -0.00023 -0.00021 190 3PZ 0.00135 0.02828 -0.00020 0.00056 0.00066 191 4XX -0.00019 0.00103 -0.00001 -0.00003 -0.00002 192 4YY -0.00018 0.00027 0.00004 0.00001 0.00004 193 4ZZ 0.00008 -0.00122 -0.00002 -0.00001 -0.00002 194 4XY 0.00008 -0.00053 0.00002 0.00003 0.00002 195 4XZ 0.00024 0.00044 -0.00004 0.00002 0.00000 196 4YZ -0.00016 0.00041 0.00000 0.00003 0.00003 197 21 H 1S -0.00104 -0.00094 0.00062 -0.00004 0.00026 198 2S -0.01290 0.00871 0.00045 -0.00196 0.00014 199 22 C 1S -0.00043 -0.00179 0.00012 -0.00004 0.00006 200 2S 0.00165 0.00550 -0.00046 -0.00012 -0.00030 201 2PX 0.00429 0.00124 -0.00085 -0.00046 -0.00084 202 2PY -0.00155 -0.00348 0.00033 0.00008 0.00017 203 2PZ -0.00115 0.01286 -0.00041 -0.00040 -0.00014 204 3S -0.00132 0.00836 -0.00027 -0.00055 -0.00018 205 3PX 0.00116 -0.00090 -0.00029 -0.00032 -0.00030 206 3PY -0.00003 -0.01119 0.00019 0.00016 0.00005 207 3PZ -0.00383 0.00978 0.00006 -0.00044 0.00011 208 4XX 0.00031 -0.00178 0.00002 0.00004 -0.00002 209 4YY -0.00006 0.00023 0.00002 0.00001 0.00001 210 4ZZ -0.00011 0.00125 -0.00001 0.00001 0.00003 211 4XY -0.00010 0.00116 -0.00001 0.00002 0.00003 212 4XZ -0.00007 0.00097 -0.00002 -0.00001 0.00001 213 4YZ 0.00013 -0.00198 0.00003 0.00004 0.00000 214 23 H 1S -0.00014 -0.00223 0.00017 0.00027 0.00021 215 2S -0.00070 -0.00597 0.00029 0.00029 0.00027 126 127 128 129 130 126 4XY 0.00185 127 4XZ 0.00015 0.00006 128 4YZ -0.00016 -0.00019 0.00195 129 13 C 1S -0.00001 0.00000 0.00000 2.05183 130 2S -0.00001 0.00001 0.00002 -0.05486 0.31004 131 2PX 0.00030 -0.00008 -0.00027 -0.00251 0.00279 132 2PY -0.00008 -0.00011 0.00049 0.00000 0.00000 133 2PZ 0.00000 -0.00003 -0.00006 -0.00293 -0.00200 134 3S -0.00060 0.00011 -0.00006 -0.18940 0.28950 135 3PX 0.00080 -0.00001 -0.00046 -0.00220 0.00785 136 3PY 0.00004 -0.00006 0.00021 0.00000 0.00000 137 3PZ -0.00027 -0.00016 0.00051 -0.00169 0.01057 138 4XX -0.00003 0.00000 0.00003 -0.01854 0.00085 139 4YY 0.00001 -0.00001 0.00001 -0.01402 -0.00803 140 4ZZ 0.00003 0.00001 -0.00001 -0.01722 -0.00185 141 4XY -0.00006 0.00001 0.00003 0.00000 0.00000 142 4XZ -0.00004 0.00000 0.00002 -0.00024 0.00038 143 4YZ 0.00006 0.00000 -0.00005 0.00000 0.00000 144 14 H 1S 0.00000 -0.00003 -0.00014 -0.05636 0.10717 145 2S -0.00010 0.00008 -0.00036 -0.00597 0.01926 146 15 H 1S 0.00008 0.00005 -0.00007 -0.05180 0.09899 147 2S 0.00071 0.00013 -0.00062 -0.00301 0.01254 148 16 C 1S 0.00007 0.00001 -0.00015 0.01239 -0.02352 149 2S -0.00032 -0.00004 0.00028 -0.02252 0.04065 150 2PX -0.00042 0.00013 0.00065 -0.02048 0.04681 151 2PY 0.00010 -0.00001 -0.00028 0.04745 -0.09464 152 2PZ 0.00038 -0.00013 -0.00029 -0.03706 0.07546 153 3S 0.00029 -0.00016 0.00102 -0.00121 0.02020 154 3PX -0.00053 0.00010 0.00087 -0.00107 0.00793 155 3PY -0.00043 0.00011 -0.00046 0.01027 -0.02775 156 3PZ 0.00035 -0.00007 -0.00054 -0.00275 0.01298 157 4XX 0.00005 0.00001 -0.00009 0.00197 -0.00497 158 4YY -0.00003 0.00000 0.00001 -0.00265 0.00463 159 4ZZ -0.00003 0.00000 0.00002 -0.00113 0.00172 160 4XY -0.00001 0.00000 0.00001 0.00236 -0.00467 161 4XZ -0.00005 -0.00001 0.00007 -0.00125 0.00242 162 4YZ 0.00001 0.00000 -0.00002 0.00514 -0.00961 163 17 H 1S -0.00006 -0.00004 0.00003 0.01067 -0.02193 164 2S -0.00002 -0.00012 0.00008 0.00976 -0.01867 165 18 C 1S -0.00011 0.00001 0.00002 -0.00478 0.01044 166 2S 0.00010 -0.00007 -0.00001 0.00985 -0.02368 167 2PX -0.00077 -0.00013 0.00080 0.00634 -0.01066 168 2PY -0.00024 0.00009 0.00001 -0.00743 0.01219 169 2PZ 0.00076 0.00005 -0.00096 0.01093 -0.03541 170 3S 0.00011 0.00006 -0.00019 0.01703 -0.03537 171 3PX -0.00070 -0.00001 0.00055 0.00336 -0.00177 172 3PY -0.00002 0.00000 0.00006 -0.00178 0.00178 173 3PZ 0.00072 0.00016 -0.00105 0.00862 -0.02359 174 4XX -0.00003 0.00001 0.00001 -0.00079 0.00154 175 4YY -0.00001 0.00000 0.00001 0.00082 -0.00154 176 4ZZ -0.00001 0.00000 0.00000 -0.00141 0.00296 177 4XY 0.00002 0.00000 0.00000 0.00099 -0.00232 178 4XZ -0.00001 0.00000 0.00002 -0.00105 0.00246 179 4YZ 0.00004 -0.00001 -0.00004 0.00047 -0.00091 180 19 H 1S -0.00014 0.00005 0.00013 -0.00796 0.01746 181 2S -0.00028 0.00010 0.00011 -0.00988 0.02281 182 20 C 1S -0.00037 0.00004 0.00027 0.01239 -0.02352 183 2S 0.00084 -0.00006 -0.00066 -0.02252 0.04065 184 2PX 0.00214 -0.00009 -0.00154 -0.02049 0.04682 185 2PY -0.00084 0.00030 0.00026 -0.04745 0.09464 186 2PZ -0.00074 -0.00005 0.00063 -0.03706 0.07546 187 3S 0.00253 0.00014 -0.00207 -0.00121 0.02020 188 3PX 0.00031 -0.00026 -0.00007 -0.00108 0.00794 189 3PY -0.00138 -0.00009 0.00019 -0.01027 0.02775 190 3PZ -0.00019 -0.00002 0.00113 -0.00275 0.01298 191 4XX -0.00010 0.00000 0.00011 0.00197 -0.00497 192 4YY 0.00008 -0.00001 -0.00004 -0.00265 0.00463 193 4ZZ 0.00006 0.00002 -0.00003 -0.00113 0.00172 194 4XY 0.00005 0.00000 -0.00003 -0.00236 0.00467 195 4XZ -0.00001 0.00000 -0.00004 -0.00125 0.00242 196 4YZ -0.00005 0.00001 0.00003 -0.00514 0.00961 197 21 H 1S 0.00074 -0.00024 -0.00044 0.01067 -0.02193 198 2S -0.00225 -0.00057 0.00067 0.00976 -0.01867 199 22 C 1S 0.00018 0.00001 -0.00006 -0.00478 0.01044 200 2S -0.00040 0.00001 0.00015 0.00984 -0.02368 201 2PX -0.00034 -0.00005 -0.00004 0.00634 -0.01066 202 2PY 0.00051 -0.00009 -0.00018 0.00743 -0.01219 203 2PZ -0.00073 0.00016 0.00069 0.01093 -0.03540 204 3S -0.00055 -0.00015 0.00133 0.01703 -0.03537 205 3PX -0.00003 -0.00010 0.00023 0.00336 -0.00177 206 3PY 0.00044 0.00002 -0.00048 0.00178 -0.00178 207 3PZ -0.00075 0.00000 0.00091 0.00862 -0.02358 208 4XX 0.00008 0.00001 -0.00007 -0.00079 0.00154 209 4YY 0.00000 -0.00001 -0.00001 0.00082 -0.00154 210 4ZZ -0.00009 0.00000 0.00005 -0.00141 0.00296 211 4XY -0.00005 0.00000 0.00004 -0.00099 0.00232 212 4XZ -0.00006 0.00000 0.00004 -0.00105 0.00246 213 4YZ 0.00006 0.00001 -0.00006 -0.00047 0.00091 214 23 H 1S 0.00000 0.00000 -0.00010 -0.00796 0.01746 215 2S -0.00001 0.00000 -0.00013 -0.00988 0.02282 131 132 133 134 135 131 2PX 0.41673 132 2PY 0.00000 0.37652 133 2PZ 0.00589 0.00000 0.39895 134 3S 0.00311 0.00000 -0.00386 0.31537 135 3PX 0.19464 0.00000 -0.00848 0.00338 0.09623 136 3PY 0.00000 0.17400 0.00000 0.00000 0.00000 137 3PZ -0.00166 0.00000 0.17164 -0.00579 -0.00029 138 4XX 0.01437 0.00000 0.01432 0.00292 0.00567 139 4YY -0.00503 0.00000 -0.01331 -0.00795 -0.00201 140 4ZZ -0.00884 0.00000 0.00523 -0.00108 -0.00376 141 4XY 0.00000 -0.00857 0.00000 0.00000 0.00000 142 4XZ 0.01750 0.00000 -0.01310 0.00060 0.00783 143 4YZ 0.00000 -0.01626 0.00000 0.00000 0.00000 144 14 H 1S 0.25460 -0.00001 0.08492 0.10455 0.11552 145 2S 0.20014 -0.00001 0.06843 0.01980 0.08196 146 15 H 1S -0.16108 0.00001 0.20743 0.09241 -0.07688 147 2S -0.12986 0.00001 0.17649 0.00969 -0.06142 148 16 C 1S 0.01369 -0.05294 0.04216 0.00484 0.00078 149 2S -0.02560 0.11432 -0.08692 0.01017 -0.00571 150 2PX 0.00591 0.08424 -0.07960 0.02400 0.01763 151 2PY 0.04868 -0.17875 0.13635 -0.11340 0.02013 152 2PZ -0.06088 0.17361 -0.08152 0.07383 -0.03019 153 3S -0.02818 0.07463 -0.09527 -0.02468 0.00055 154 3PX 0.00324 0.04033 -0.02687 -0.00393 0.00696 155 3PY 0.01175 -0.04570 0.04875 -0.02364 0.00043 156 3PZ -0.01871 0.08014 -0.02725 0.01055 -0.01147 157 4XX 0.00769 -0.00363 0.00562 -0.00144 0.00248 158 4YY -0.00327 -0.00682 -0.00833 0.00116 -0.00081 159 4ZZ -0.00244 0.00305 0.01001 0.00223 -0.00101 160 4XY -0.00428 -0.00320 0.00474 -0.00649 -0.00251 161 4XZ 0.00654 0.00182 -0.00062 0.00161 0.00317 162 4YZ 0.00465 -0.00847 0.00352 -0.01206 0.00239 163 17 H 1S 0.00404 -0.04631 0.01414 -0.05409 0.00513 164 2S 0.00505 -0.07845 0.01812 -0.04479 0.00484 165 18 C 1S -0.01014 0.00122 -0.01389 0.02050 -0.00620 166 2S 0.02595 -0.00985 0.03186 -0.04111 0.01160 167 2PX 0.00050 -0.03562 0.03726 -0.04922 0.00653 168 2PY -0.00410 -0.02201 -0.01763 0.08736 -0.00656 169 2PZ 0.03393 -0.00425 0.00609 -0.01933 -0.00112 170 3S 0.05021 0.06259 0.06851 -0.03876 0.01814 171 3PX -0.00372 0.00215 0.02546 -0.01729 0.00140 172 3PY 0.00923 -0.04892 0.00344 0.02604 0.00222 173 3PZ 0.03111 0.01396 0.00485 -0.00286 0.00347 174 4XX -0.00059 0.00121 -0.00382 0.00251 0.00024 175 4YY 0.00197 -0.00315 0.00263 -0.00350 0.00101 176 4ZZ -0.00426 0.00379 -0.00390 0.00507 -0.00231 177 4XY 0.00209 -0.00474 0.00337 -0.00226 0.00052 178 4XZ -0.00236 0.00427 -0.00586 0.00353 -0.00113 179 4YZ 0.00075 -0.00217 0.00329 -0.00296 0.00075 180 19 H 1S -0.01112 0.02208 -0.02496 0.04658 -0.00340 181 2S -0.02348 0.04541 -0.04513 0.05248 -0.00984 182 20 C 1S 0.01370 0.05294 0.04216 0.00484 0.00078 183 2S -0.02561 -0.11431 -0.08692 0.01016 -0.00571 184 2PX 0.00590 -0.08426 -0.07961 0.02401 0.01763 185 2PY -0.04870 -0.17875 -0.13634 0.11341 -0.02014 186 2PZ -0.06089 -0.17360 -0.08152 0.07382 -0.03020 187 3S -0.02819 -0.07463 -0.09527 -0.02468 0.00055 188 3PX 0.00324 -0.04034 -0.02687 -0.00393 0.00696 189 3PY -0.01176 -0.04571 -0.04874 0.02365 -0.00044 190 3PZ -0.01872 -0.08014 -0.02725 0.01055 -0.01148 191 4XX 0.00769 0.00363 0.00562 -0.00144 0.00249 192 4YY -0.00327 0.00682 -0.00833 0.00116 -0.00081 193 4ZZ -0.00244 -0.00305 0.01001 0.00223 -0.00101 194 4XY 0.00428 -0.00320 -0.00474 0.00649 0.00250 195 4XZ 0.00654 -0.00182 -0.00062 0.00161 0.00317 196 4YZ -0.00465 -0.00847 -0.00352 0.01206 -0.00239 197 21 H 1S 0.00405 0.04631 0.01414 -0.05409 0.00513 198 2S 0.00505 0.07845 0.01812 -0.04479 0.00484 199 22 C 1S -0.01014 -0.00122 -0.01389 0.02050 -0.00620 200 2S 0.02595 0.00984 0.03186 -0.04111 0.01160 201 2PX 0.00050 0.03562 0.03726 -0.04923 0.00653 202 2PY 0.00410 -0.02201 0.01763 -0.08736 0.00655 203 2PZ 0.03392 0.00424 0.00609 -0.01933 -0.00112 204 3S 0.05021 -0.06259 0.06851 -0.03875 0.01813 205 3PX -0.00372 -0.00215 0.02546 -0.01729 0.00140 206 3PY -0.00923 -0.04892 -0.00344 -0.02604 -0.00222 207 3PZ 0.03111 -0.01396 0.00485 -0.00286 0.00347 208 4XX -0.00059 -0.00121 -0.00382 0.00251 0.00024 209 4YY 0.00197 0.00315 0.00263 -0.00350 0.00101 210 4ZZ -0.00426 -0.00379 -0.00390 0.00507 -0.00231 211 4XY -0.00209 -0.00474 -0.00337 0.00226 -0.00052 212 4XZ -0.00236 -0.00427 -0.00586 0.00353 -0.00113 213 4YZ -0.00075 -0.00217 -0.00329 0.00296 -0.00075 214 23 H 1S -0.01113 -0.02208 -0.02496 0.04658 -0.00340 215 2S -0.02348 -0.04541 -0.04513 0.05249 -0.00984 136 137 138 139 140 136 3PY 0.08615 137 3PZ 0.00000 0.09299 138 4XX 0.00000 0.00517 0.00136 139 4YY 0.00000 -0.00531 -0.00067 0.00136 140 4ZZ 0.00000 0.00316 -0.00003 -0.00014 0.00077 141 4XY -0.00344 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 -0.00582 0.00038 0.00011 -0.00059 143 4YZ -0.00652 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.03390 0.01308 -0.00885 -0.00479 145 2S 0.00000 0.01462 0.01117 -0.00594 -0.00437 146 15 H 1S 0.00000 0.09508 0.00197 -0.00783 0.00673 147 2S 0.00000 0.07279 0.00105 -0.00561 0.00638 148 16 C 1S -0.00832 0.00745 0.00201 -0.00355 -0.00031 149 2S 0.02930 -0.02435 -0.00424 0.00604 -0.00008 150 2PX 0.04887 -0.02087 -0.00658 0.00459 -0.00112 151 2PY -0.08053 0.05972 0.00374 0.00468 -0.00241 152 2PZ 0.09346 -0.04276 -0.00424 0.00594 -0.00544 153 3S 0.00571 -0.01528 -0.00672 0.00846 -0.00006 154 3PX 0.02095 -0.00289 -0.00246 0.00170 0.00013 155 3PY -0.01963 0.01042 0.00200 0.00116 -0.00112 156 3PZ 0.04240 -0.01664 -0.00108 0.00276 -0.00269 157 4XX -0.00141 -0.00079 0.00070 -0.00050 -0.00015 158 4YY -0.00284 -0.00182 -0.00051 0.00060 -0.00019 159 4ZZ 0.00211 0.00499 0.00016 -0.00049 0.00036 160 4XY -0.00205 0.00260 0.00010 0.00005 0.00011 161 4XZ 0.00034 0.00109 0.00025 -0.00009 -0.00009 162 4YZ -0.00439 0.00266 0.00014 0.00016 0.00008 163 17 H 1S -0.02630 0.01661 -0.00140 0.00677 -0.00225 164 2S -0.03437 0.02206 -0.00072 0.00426 -0.00162 165 18 C 1S 0.00288 -0.01041 -0.00145 0.00095 -0.00023 166 2S -0.01050 0.02208 0.00325 -0.00197 0.00060 167 2PX -0.03782 0.05816 0.00041 -0.00359 0.00690 168 2PY -0.01117 -0.03822 -0.00008 -0.00075 0.00106 169 2PZ -0.01735 -0.03225 0.00680 -0.00255 -0.00256 170 3S 0.03174 0.02662 0.00549 -0.00310 -0.00030 171 3PX -0.00266 0.03344 -0.00018 -0.00163 0.00333 172 3PY -0.02454 -0.00836 0.00094 -0.00111 0.00046 173 3PZ 0.00470 -0.02682 0.00432 -0.00154 -0.00239 174 4XX 0.00004 -0.00164 -0.00027 0.00002 0.00019 175 4YY -0.00062 0.00194 0.00012 0.00006 -0.00011 176 4ZZ 0.00191 -0.00282 -0.00022 0.00019 -0.00013 177 4XY -0.00381 0.00028 0.00024 0.00008 -0.00018 178 4XZ 0.00168 -0.00280 -0.00018 0.00011 -0.00001 179 4YZ -0.00221 0.00317 -0.00003 0.00008 0.00011 180 19 H 1S 0.02278 -0.02124 -0.00177 0.00101 -0.00072 181 2S 0.03508 -0.03041 -0.00270 0.00131 -0.00056 182 20 C 1S 0.00832 0.00745 0.00201 -0.00355 -0.00031 183 2S -0.02930 -0.02434 -0.00424 0.00604 -0.00008 184 2PX -0.04888 -0.02087 -0.00658 0.00459 -0.00112 185 2PY -0.08053 -0.05972 -0.00374 -0.00468 0.00241 186 2PZ -0.09345 -0.04275 -0.00424 0.00594 -0.00544 187 3S -0.00571 -0.01528 -0.00672 0.00846 -0.00006 188 3PX -0.02095 -0.00289 -0.00246 0.00170 0.00013 189 3PY -0.01963 -0.01042 -0.00200 -0.00116 0.00112 190 3PZ -0.04240 -0.01664 -0.00108 0.00276 -0.00269 191 4XX 0.00141 -0.00079 0.00070 -0.00050 -0.00015 192 4YY 0.00284 -0.00182 -0.00051 0.00060 -0.00019 193 4ZZ -0.00211 0.00499 0.00016 -0.00049 0.00036 194 4XY -0.00205 -0.00260 -0.00010 -0.00005 -0.00011 195 4XZ -0.00034 0.00109 0.00025 -0.00009 -0.00009 196 4YZ -0.00439 -0.00266 -0.00014 -0.00016 -0.00008 197 21 H 1S 0.02630 0.01661 -0.00140 0.00677 -0.00225 198 2S 0.03437 0.02206 -0.00072 0.00426 -0.00162 199 22 C 1S -0.00288 -0.01041 -0.00145 0.00095 -0.00023 200 2S 0.01050 0.02208 0.00325 -0.00197 0.00060 201 2PX 0.03782 0.05816 0.00042 -0.00359 0.00690 202 2PY -0.01118 0.03821 0.00008 0.00075 -0.00106 203 2PZ 0.01735 -0.03225 0.00680 -0.00255 -0.00256 204 3S -0.03174 0.02662 0.00549 -0.00310 -0.00030 205 3PX 0.00266 0.03344 -0.00018 -0.00163 0.00333 206 3PY -0.02454 0.00836 -0.00094 0.00111 -0.00046 207 3PZ -0.00470 -0.02682 0.00432 -0.00154 -0.00239 208 4XX -0.00004 -0.00164 -0.00027 0.00002 0.00019 209 4YY 0.00062 0.00194 0.00012 0.00006 -0.00011 210 4ZZ -0.00191 -0.00282 -0.00022 0.00019 -0.00013 211 4XY -0.00381 -0.00028 -0.00024 -0.00008 0.00018 212 4XZ -0.00168 -0.00281 -0.00018 0.00011 -0.00001 213 4YZ -0.00221 -0.00317 0.00003 -0.00008 -0.00011 214 23 H 1S -0.02278 -0.02124 -0.00177 0.00101 -0.00072 215 2S -0.03508 -0.03041 -0.00270 0.00131 -0.00056 141 142 143 144 145 141 4XY 0.00076 142 4XZ 0.00000 0.00164 143 4YZ 0.00019 0.00000 0.00111 144 14 H 1S 0.00000 0.00921 0.00000 0.21329 145 2S 0.00000 0.00874 0.00000 0.15282 0.13978 146 15 H 1S 0.00000 -0.01452 0.00000 -0.02248 -0.04183 147 2S 0.00000 -0.01325 0.00000 -0.04153 -0.03934 148 16 C 1S 0.00221 -0.00203 0.00495 0.00787 0.01093 149 2S -0.00436 0.00388 -0.01002 -0.01727 -0.01961 150 2PX 0.00845 -0.00382 -0.00632 -0.01652 -0.04843 151 2PY 0.00456 -0.00486 0.00988 0.01558 0.02670 152 2PZ -0.00719 -0.00064 -0.00069 -0.02926 -0.03365 153 3S -0.00361 0.00170 -0.00934 -0.03687 -0.04454 154 3PX 0.00634 -0.00124 -0.00529 -0.00847 -0.01891 155 3PY 0.00210 -0.00136 0.00247 0.00795 0.01766 156 3PZ -0.00496 0.00037 0.00051 -0.01133 -0.00531 157 4XX -0.00008 0.00026 0.00027 0.00497 0.00637 158 4YY 0.00025 0.00007 0.00048 -0.00263 -0.00351 159 4ZZ 0.00016 -0.00065 -0.00015 0.00063 -0.00087 160 4XY -0.00008 -0.00010 0.00008 -0.00275 -0.00026 161 4XZ -0.00017 0.00052 -0.00019 0.00505 0.00360 162 4YZ 0.00015 0.00009 0.00029 -0.00003 0.00169 163 17 H 1S 0.00106 -0.00149 0.00221 -0.00923 -0.00712 164 2S 0.00094 -0.00129 0.00539 -0.00573 -0.00702 165 18 C 1S 0.00115 -0.00133 0.00069 -0.00834 -0.01086 166 2S -0.00249 0.00299 -0.00116 0.01995 0.02642 167 2PX -0.00036 0.00194 -0.00407 0.00742 0.00305 168 2PY -0.00076 0.00077 0.00063 0.00452 0.00239 169 2PZ -0.00700 0.00833 0.00039 0.03274 0.07087 170 3S -0.00052 0.00216 -0.00435 0.03827 0.04612 171 3PX 0.00243 -0.00027 -0.00281 0.00169 -0.00373 172 3PY -0.00049 0.00085 0.00253 0.01025 0.00928 173 3PZ -0.00288 0.00430 0.00072 0.02380 0.04475 174 4XX 0.00020 -0.00005 -0.00035 -0.00093 -0.00185 175 4YY 0.00027 -0.00003 0.00037 0.00095 0.00093 176 4ZZ -0.00029 -0.00005 0.00002 -0.00214 -0.00190 177 4XY 0.00000 0.00001 -0.00016 0.00132 0.00220 178 4XZ -0.00023 0.00028 -0.00024 -0.00125 -0.00103 179 4YZ -0.00042 -0.00018 0.00010 0.00026 -0.00046 180 19 H 1S 0.00154 -0.00148 0.00048 -0.00900 -0.01792 181 2S 0.00226 -0.00105 -0.00042 -0.01771 -0.02383 182 20 C 1S -0.00221 -0.00203 -0.00495 0.00787 0.01093 183 2S 0.00436 0.00388 0.01002 -0.01727 -0.01961 184 2PX -0.00845 -0.00382 0.00632 -0.01653 -0.04844 185 2PY 0.00456 0.00486 0.00988 -0.01558 -0.02669 186 2PZ 0.00719 -0.00064 0.00069 -0.02926 -0.03365 187 3S 0.00361 0.00170 0.00934 -0.03687 -0.04454 188 3PX -0.00634 -0.00124 0.00529 -0.00847 -0.01891 189 3PY 0.00210 0.00136 0.00247 -0.00795 -0.01765 190 3PZ 0.00496 0.00037 -0.00051 -0.01133 -0.00531 191 4XX 0.00008 0.00026 -0.00027 0.00497 0.00637 192 4YY -0.00025 0.00007 -0.00048 -0.00263 -0.00351 193 4ZZ -0.00016 -0.00065 0.00015 0.00063 -0.00087 194 4XY -0.00008 0.00010 0.00008 0.00275 0.00026 195 4XZ 0.00017 0.00052 0.00019 0.00505 0.00360 196 4YZ 0.00015 -0.00009 0.00029 0.00003 -0.00169 197 21 H 1S -0.00106 -0.00149 -0.00221 -0.00923 -0.00712 198 2S -0.00094 -0.00129 -0.00539 -0.00573 -0.00702 199 22 C 1S -0.00115 -0.00133 -0.00069 -0.00834 -0.01086 200 2S 0.00249 0.00299 0.00116 0.01995 0.02642 201 2PX 0.00036 0.00194 0.00407 0.00742 0.00305 202 2PY -0.00076 -0.00077 0.00063 -0.00452 -0.00239 203 2PZ 0.00700 0.00833 -0.00039 0.03274 0.07087 204 3S 0.00052 0.00216 0.00435 0.03827 0.04612 205 3PX -0.00243 -0.00027 0.00281 0.00169 -0.00373 206 3PY -0.00049 -0.00085 0.00253 -0.01025 -0.00927 207 3PZ 0.00288 0.00430 -0.00072 0.02380 0.04475 208 4XX -0.00020 -0.00005 0.00035 -0.00093 -0.00185 209 4YY -0.00027 -0.00003 -0.00037 0.00095 0.00093 210 4ZZ 0.00029 -0.00005 -0.00002 -0.00214 -0.00190 211 4XY 0.00000 -0.00001 -0.00016 -0.00131 -0.00220 212 4XZ 0.00023 0.00028 0.00024 -0.00125 -0.00103 213 4YZ -0.00042 0.00018 0.00010 -0.00026 0.00046 214 23 H 1S -0.00154 -0.00148 -0.00048 -0.00900 -0.01792 215 2S -0.00226 -0.00105 0.00042 -0.01771 -0.02383 146 147 148 149 150 146 15 H 1S 0.20917 147 2S 0.15545 0.13898 148 16 C 1S 0.00924 0.01403 2.05588 149 2S -0.02396 -0.03102 -0.06347 0.33137 150 2PX -0.01837 -0.01334 0.00188 -0.00585 0.36492 151 2PY 0.01691 0.03576 -0.00382 -0.00245 0.01260 152 2PZ -0.00363 -0.02833 -0.00082 0.00298 0.05574 153 3S -0.03165 -0.03246 -0.20650 0.31271 0.02760 154 3PX -0.00839 -0.00469 -0.00613 0.01452 0.19123 155 3PY 0.00939 0.01610 0.01021 0.00362 0.00867 156 3PZ -0.00847 -0.01497 0.00534 -0.00134 -0.02110 157 4XX -0.00180 0.00055 -0.01198 -0.01144 -0.01109 158 4YY -0.00181 -0.00311 -0.01922 0.00304 0.00899 159 4ZZ 0.00740 0.00601 -0.01278 -0.00997 0.00512 160 4XY 0.00219 0.00230 -0.00142 0.00304 -0.00718 161 4XZ -0.00249 -0.00373 -0.00284 0.00631 -0.00562 162 4YZ -0.00300 -0.00017 -0.00101 0.00193 -0.00287 163 17 H 1S -0.00518 -0.00145 -0.06339 0.11899 0.04900 164 2S -0.00203 -0.00293 -0.01474 0.02691 0.01755 165 18 C 1S 0.00105 0.00012 0.01661 -0.03093 0.06077 166 2S -0.00345 -0.00153 -0.03337 0.05743 -0.12957 167 2PX 0.02092 0.00980 -0.06375 0.12763 -0.08134 168 2PY -0.00265 -0.00282 -0.02727 0.06242 -0.11175 169 2PZ -0.03262 -0.01651 -0.03649 0.07604 -0.25160 170 3S 0.00175 0.00804 0.01473 0.00771 -0.05526 171 3PX 0.01676 0.00722 -0.00613 0.02920 0.03267 172 3PY -0.00108 -0.00083 -0.00666 0.01128 -0.07570 173 3PZ -0.02315 -0.00888 0.00609 0.00235 -0.10302 174 4XX -0.00060 -0.00017 -0.00285 0.00531 0.00576 175 4YY -0.00008 0.00005 0.00245 -0.00591 0.00620 176 4ZZ 0.00024 -0.00083 -0.00068 0.00089 -0.00259 177 4XY -0.00013 0.00078 -0.00310 0.00586 -0.00403 178 4XZ -0.00159 -0.00235 -0.00415 0.00779 -0.00543 179 4YZ 0.00129 0.00096 -0.00245 0.00444 -0.00626 180 19 H 1S -0.00157 -0.00398 0.01289 -0.02687 0.03861 181 2S -0.00570 -0.00896 0.01717 -0.02960 0.07836 182 20 C 1S 0.00924 0.01403 -0.00485 0.00907 -0.00095 183 2S -0.02396 -0.03102 0.00907 -0.02458 -0.00302 184 2PX -0.01837 -0.01335 -0.00095 -0.00302 -0.07823 185 2PY -0.01690 -0.03576 0.01325 -0.03580 -0.00337 186 2PZ -0.00363 -0.02833 -0.00701 0.01296 0.05019 187 3S -0.03165 -0.03246 0.02225 -0.03448 0.05580 188 3PX -0.00839 -0.00469 0.00221 -0.00760 -0.09070 189 3PY -0.00939 -0.01610 0.01002 -0.01434 0.03458 190 3PZ -0.00847 -0.01497 -0.00586 0.00785 0.04062 191 4XX -0.00180 0.00055 0.00059 -0.00170 -0.00064 192 4YY -0.00181 -0.00311 -0.00299 0.00643 0.00321 193 4ZZ 0.00740 0.00601 0.00080 -0.00256 -0.00277 194 4XY -0.00219 -0.00230 -0.00042 0.00108 0.00037 195 4XZ -0.00249 -0.00373 0.00034 -0.00056 0.00009 196 4YZ 0.00300 0.00017 -0.00007 -0.00038 -0.00110 197 21 H 1S -0.00518 -0.00145 -0.00895 0.02085 0.01221 198 2S -0.00203 -0.00293 -0.01154 0.02975 0.03652 199 22 C 1S 0.00104 0.00012 -0.00481 0.01206 -0.00706 200 2S -0.00345 -0.00153 0.01159 -0.02776 0.02539 201 2PX 0.02092 0.00980 0.00660 -0.01693 -0.00238 202 2PY 0.00265 0.00282 0.01019 -0.03248 0.03181 203 2PZ -0.03262 -0.01651 0.00882 -0.01685 0.01121 204 3S 0.00175 0.00803 0.00543 -0.03023 -0.05690 205 3PX 0.01676 0.00722 -0.00288 -0.00141 -0.05259 206 3PY 0.00107 0.00083 0.00290 -0.01487 -0.00911 207 3PZ -0.02315 -0.00888 -0.00091 -0.00175 -0.02062 208 4XX -0.00060 -0.00017 0.00029 -0.00032 -0.00222 209 4YY -0.00008 0.00005 -0.00146 0.00318 -0.00361 210 4ZZ 0.00024 -0.00083 -0.00027 0.00094 0.00230 211 4XY 0.00013 -0.00078 -0.00212 0.00454 -0.00154 212 4XZ -0.00159 -0.00235 -0.00020 0.00064 -0.00035 213 4YZ -0.00129 -0.00096 -0.00113 0.00238 -0.01048 214 23 H 1S -0.00157 -0.00398 -0.00892 0.02090 -0.02526 215 2S -0.00570 -0.00896 -0.01359 0.02920 -0.05793 151 152 153 154 155 151 2PY 0.42724 152 2PZ 0.00473 0.35264 153 3S 0.02673 -0.02525 0.34823 154 3PX -0.01420 -0.03487 0.02863 0.12347 155 3PY 0.13562 0.00839 -0.00098 0.00059 0.05500 156 3PZ 0.00761 0.16583 -0.01742 -0.04274 0.00415 157 4XX -0.00331 -0.00456 -0.01294 -0.00519 0.00009 158 4YY 0.01392 0.00980 0.00628 0.00208 0.00352 159 4ZZ -0.00565 -0.00433 -0.00800 0.00349 -0.00209 160 4XY 0.00492 -0.00270 0.00333 -0.00275 0.00110 161 4XZ -0.00313 -0.00387 0.00569 -0.00165 -0.00176 162 4YZ 0.01288 -0.00898 0.00441 -0.00057 0.00286 163 17 H 1S 0.25521 0.05991 0.13648 0.00947 0.07951 164 2S 0.20899 0.05505 0.04307 -0.01125 0.05456 165 18 C 1S 0.02177 0.04385 -0.00856 0.01218 0.00926 166 2S -0.03983 -0.09118 0.03680 -0.03679 -0.02392 167 2PX -0.07813 -0.23186 0.16443 0.00121 -0.04969 168 2PY -0.01339 -0.07214 0.01461 -0.04881 0.02218 169 2PZ -0.03700 0.00969 0.03333 -0.13174 0.00429 170 3S -0.07069 -0.06901 -0.03004 0.00989 -0.01881 171 3PX -0.03497 -0.10234 0.04555 0.04189 -0.01923 172 3PY 0.02112 -0.03896 -0.00302 -0.03888 0.01220 173 3PZ -0.00813 0.04226 -0.03364 -0.05938 0.01420 174 4XX -0.00508 -0.00738 0.00594 0.00454 -0.00107 175 4YY 0.01054 0.00518 -0.00498 0.00198 0.00297 176 4ZZ -0.00208 0.00936 -0.00067 -0.00330 0.00017 177 4XY 0.00532 -0.00570 0.00785 -0.00115 0.00216 178 4XZ -0.00702 0.00061 0.00508 -0.00191 -0.00177 179 4YZ 0.00480 -0.00117 0.00803 -0.00470 -0.00037 180 19 H 1S -0.00372 0.02927 -0.05788 0.02139 0.00933 181 2S -0.01894 0.05450 -0.05990 0.03822 0.00846 182 20 C 1S -0.01325 -0.00701 0.02225 0.00221 -0.01002 183 2S 0.03581 0.01296 -0.03448 -0.00760 0.01434 184 2PX 0.00339 0.05019 0.05580 -0.09070 -0.03457 185 2PY 0.03928 -0.00105 -0.05706 -0.02305 0.01047 186 2PZ 0.00103 -0.07579 0.05607 0.05082 0.00166 187 3S 0.05706 0.05607 -0.03039 0.01283 0.01145 188 3PX 0.02307 0.05081 0.01284 -0.08255 -0.01229 189 3PY 0.01047 -0.00167 -0.01145 0.01230 -0.00374 190 3PZ 0.01624 -0.05625 0.02699 0.04129 0.00865 191 4XX 0.00310 -0.00113 -0.00491 0.00034 0.00320 192 4YY -0.01255 0.00349 0.00857 0.00228 -0.00519 193 4ZZ 0.00549 -0.00251 -0.00106 -0.00255 0.00078 194 4XY -0.00101 -0.00120 0.00207 -0.00104 -0.00058 195 4XZ 0.00165 -0.00117 -0.00104 0.00030 0.00020 196 4YZ 0.00053 0.00121 -0.00086 -0.00154 0.00086 197 21 H 1S -0.02911 0.00809 0.04281 0.01645 -0.01300 198 2S -0.05780 -0.00213 0.05260 0.03534 -0.02475 199 22 C 1S -0.01466 -0.00217 0.01071 -0.00449 -0.00304 200 2S 0.03290 0.00853 -0.03497 0.01699 0.01204 201 2PX 0.01893 -0.00602 -0.04384 -0.00151 -0.00833 202 2PY 0.02053 0.02545 0.00131 0.01817 -0.02631 203 2PZ 0.01383 -0.00561 -0.09319 0.03877 0.04483 204 3S 0.11051 -0.00834 -0.02761 -0.03815 0.03542 205 3PX 0.01439 -0.00606 -0.00071 -0.03562 -0.01020 206 3PY 0.03734 0.01099 0.00414 -0.01171 -0.00165 207 3PZ 0.00538 -0.02113 -0.03717 0.00684 0.02569 208 4XX 0.00025 0.00216 -0.00086 -0.00327 -0.00008 209 4YY -0.00440 -0.00305 0.00462 -0.00050 -0.00262 210 4ZZ -0.00072 -0.00105 0.00077 0.00186 0.00089 211 4XY -0.00488 -0.00886 0.00771 0.00016 -0.00284 212 4XZ -0.00074 -0.00032 -0.00031 -0.00013 0.00053 213 4YZ -0.00275 0.00217 0.00203 -0.00694 -0.00063 214 23 H 1S -0.01546 -0.01355 0.04296 -0.02337 -0.00293 215 2S -0.02838 -0.02456 0.04959 -0.03988 -0.00922 156 157 158 159 160 156 3PZ 0.08841 157 4XX -0.00041 0.00154 158 4YY 0.00334 -0.00081 0.00174 159 4ZZ -0.00282 0.00022 -0.00043 0.00111 160 4XY -0.00016 0.00001 0.00011 -0.00025 0.00062 161 4XZ -0.00100 -0.00009 -0.00020 -0.00008 0.00005 162 4YZ -0.00322 -0.00006 0.00029 -0.00027 0.00046 163 17 H 1S 0.02549 -0.00857 0.01352 -0.00743 0.00360 164 2S 0.02620 -0.00561 0.01161 -0.00495 0.00315 165 18 C 1S 0.00654 -0.00329 0.00285 -0.00003 -0.00282 166 2S -0.01741 0.00590 -0.00619 -0.00053 0.00566 167 2PX -0.10594 -0.00717 -0.00444 0.00132 0.00467 168 2PY -0.02986 0.00462 -0.00939 0.00022 -0.00687 169 2PZ 0.03361 0.01058 -0.00539 -0.01107 0.00707 170 3S -0.01507 0.00777 -0.01008 0.00326 0.00257 171 3PX -0.05579 -0.00510 -0.00163 0.00358 0.00020 172 3PY -0.01165 0.00277 -0.00248 -0.00104 -0.00116 173 3PZ 0.03288 0.00766 -0.00298 -0.00530 0.00205 174 4XX -0.00487 -0.00029 -0.00024 0.00017 -0.00034 175 4YY 0.00213 -0.00018 0.00074 -0.00004 0.00016 176 4ZZ 0.00447 -0.00004 0.00006 -0.00016 -0.00024 177 4XY -0.00268 0.00013 -0.00006 -0.00039 0.00034 178 4XZ 0.00090 0.00005 -0.00028 -0.00018 -0.00006 179 4YZ 0.00044 -0.00038 0.00020 -0.00017 0.00026 180 19 H 1S 0.01195 0.00248 -0.00235 0.00349 -0.00496 181 2S 0.01559 0.00025 -0.00069 0.00325 -0.00590 182 20 C 1S -0.00586 0.00059 -0.00299 0.00080 0.00042 183 2S 0.00786 -0.00170 0.00643 -0.00256 -0.00108 184 2PX 0.04062 -0.00064 0.00321 -0.00277 -0.00037 185 2PY -0.01625 -0.00310 0.01255 -0.00549 -0.00100 186 2PZ -0.05625 -0.00113 0.00349 -0.00251 0.00120 187 3S 0.02699 -0.00491 0.00857 -0.00106 -0.00206 188 3PX 0.04129 0.00034 0.00228 -0.00255 0.00104 189 3PY -0.00866 -0.00320 0.00519 -0.00078 -0.00058 190 3PZ -0.03855 -0.00068 0.00160 -0.00101 0.00110 191 4XX -0.00068 0.00069 -0.00038 -0.00012 0.00002 192 4YY 0.00160 -0.00038 -0.00010 0.00001 0.00001 193 4ZZ -0.00101 -0.00012 0.00001 0.00033 0.00006 194 4XY -0.00110 -0.00002 -0.00001 -0.00006 -0.00038 195 4XZ -0.00052 -0.00019 0.00022 -0.00001 -0.00007 196 4YZ -0.00060 -0.00005 0.00033 -0.00016 -0.00017 197 21 H 1S 0.01188 -0.00009 -0.00369 0.00170 0.00058 198 2S 0.00168 -0.00140 -0.00398 0.00255 0.00069 199 22 C 1S -0.00117 0.00006 -0.00137 0.00033 -0.00168 200 2S 0.00373 -0.00024 0.00342 -0.00019 0.00324 201 2PX 0.00614 -0.00646 0.00372 0.00349 -0.00009 202 2PY 0.02220 -0.00128 0.00662 -0.00092 0.00814 203 2PZ -0.00821 0.00796 -0.00094 -0.00422 0.00180 204 3S 0.00418 0.00250 0.00368 -0.00294 0.00464 205 3PX 0.00835 -0.00306 0.00113 0.00131 0.00054 206 3PY 0.01053 -0.00066 0.00399 -0.00157 0.00302 207 3PZ -0.01162 0.00663 -0.00248 -0.00314 0.00117 208 4XX 0.00124 -0.00010 0.00008 -0.00003 -0.00033 209 4YY -0.00033 0.00017 -0.00041 0.00007 0.00031 210 4ZZ -0.00169 -0.00009 0.00003 -0.00005 -0.00021 211 4XY -0.00482 -0.00036 -0.00004 0.00000 0.00008 212 4XZ -0.00076 -0.00011 0.00023 -0.00018 -0.00010 213 4YZ 0.00190 0.00037 -0.00012 -0.00047 0.00016 214 23 H 1S -0.01061 -0.00009 -0.00184 -0.00045 -0.00181 215 2S -0.01231 0.00043 -0.00218 -0.00148 -0.00159 161 162 163 164 165 161 4XZ 0.00068 162 4YZ 0.00010 0.00095 163 17 H 1S -0.00054 0.00746 0.21329 164 2S -0.00096 0.00642 0.15226 0.13687 165 18 C 1S -0.00455 -0.00200 0.01219 0.01116 2.05350 166 2S 0.00869 0.00420 -0.02477 -0.01992 -0.06403 167 2PX 0.00687 0.00690 -0.02916 -0.03480 0.00214 168 2PY 0.00404 -0.00524 -0.03156 -0.05771 -0.00016 169 2PZ -0.00016 0.00129 -0.01806 -0.02618 -0.00061 170 3S 0.00620 0.00070 -0.06204 -0.05686 -0.16656 171 3PX 0.00255 0.00192 -0.01869 -0.01982 0.00541 172 3PY 0.00177 -0.00013 -0.00221 -0.00506 -0.00323 173 3PZ -0.00192 -0.00093 -0.01316 -0.01485 0.00294 174 4XX 0.00002 -0.00014 -0.00207 -0.00404 -0.01548 175 4YY -0.00023 0.00032 0.00615 0.00678 -0.01744 176 4ZZ -0.00013 -0.00049 -0.00030 -0.00054 -0.01465 177 4XY -0.00012 0.00033 0.00403 0.00129 0.00183 178 4XZ 0.00044 -0.00027 -0.00205 -0.00317 -0.00454 179 4YZ 0.00012 0.00039 0.00433 0.00398 0.00208 180 19 H 1S 0.00238 -0.00423 -0.01567 -0.01675 -0.06256 181 2S 0.00011 -0.00553 -0.01747 -0.02006 -0.01360 182 20 C 1S 0.00034 0.00007 -0.00895 -0.01154 -0.00481 183 2S -0.00056 0.00038 0.02085 0.02975 0.01206 184 2PX 0.00009 0.00110 0.01221 0.03652 -0.00706 185 2PY -0.00165 0.00053 0.02911 0.05779 0.01466 186 2PZ -0.00117 -0.00121 0.00809 -0.00212 -0.00217 187 3S -0.00104 0.00086 0.04281 0.05260 0.01071 188 3PX 0.00031 0.00153 0.01645 0.03535 -0.00449 189 3PY -0.00020 0.00086 0.01299 0.02475 0.00304 190 3PZ -0.00052 0.00060 0.01189 0.00168 -0.00117 191 4XX -0.00019 0.00005 -0.00009 -0.00140 0.00006 192 4YY 0.00022 -0.00033 -0.00369 -0.00398 -0.00137 193 4ZZ -0.00001 0.00016 0.00170 0.00255 0.00033 194 4XY 0.00007 -0.00017 -0.00058 -0.00069 0.00168 195 4XZ 0.00031 0.00011 0.00092 0.00156 0.00002 196 4YZ -0.00011 -0.00036 0.00042 0.00061 0.00158 197 21 H 1S 0.00092 -0.00042 -0.01139 -0.02246 -0.00894 198 2S 0.00156 -0.00061 -0.02246 -0.03171 -0.01189 199 22 C 1S 0.00002 -0.00158 -0.00894 -0.01189 0.01690 200 2S 0.00005 0.00346 0.02001 0.02558 -0.03343 201 2PX 0.00359 0.00332 0.01118 0.03473 0.00498 202 2PY 0.00046 0.00660 0.03151 0.05913 -0.07810 203 2PZ -0.00303 -0.00059 -0.00509 -0.02090 -0.00017 204 3S -0.00054 0.00576 0.05361 0.05627 -0.00183 205 3PX 0.00289 0.00202 0.00669 0.02228 0.00117 206 3PY -0.00038 0.00296 0.02768 0.03802 -0.01159 207 3PZ -0.00182 -0.00036 -0.00887 -0.02184 -0.00185 208 4XX -0.00007 -0.00013 -0.00010 0.00044 0.00281 209 4YY 0.00034 0.00016 -0.00202 -0.00194 -0.00697 210 4ZZ -0.00013 -0.00031 -0.00038 -0.00140 0.00264 211 4XY 0.00020 0.00013 -0.00188 -0.00171 0.00023 212 4XZ 0.00001 -0.00012 -0.00009 -0.00018 0.00085 213 4YZ -0.00007 -0.00009 -0.00132 -0.00109 0.00014 214 23 H 1S -0.00009 -0.00180 -0.00984 -0.01818 0.01288 215 2S 0.00035 -0.00196 -0.01777 -0.02241 0.01472 166 167 168 169 170 166 2S 0.33137 167 2PX 0.00416 0.37395 168 2PY -0.00369 -0.00817 0.41906 169 2PZ 0.00592 0.04445 -0.00046 0.37854 170 3S 0.25599 -0.04393 0.01077 -0.02274 0.26431 171 3PX -0.02252 0.15185 -0.00259 -0.05817 -0.01633 172 3PY 0.01831 0.00383 0.13604 0.02126 0.00276 173 3PZ -0.01329 -0.05149 0.01065 0.18501 -0.00399 174 4XX -0.00686 0.00773 0.00925 -0.00378 -0.00372 175 4YY -0.00235 -0.00622 -0.01282 -0.00470 -0.00155 176 4ZZ -0.00825 -0.00499 0.00785 0.00346 -0.00579 177 4XY -0.00345 0.00612 -0.00265 0.01195 -0.00471 178 4XZ 0.00957 -0.00063 0.01006 0.00095 0.00750 179 4YZ -0.00383 0.01126 -0.00419 0.00440 -0.00806 180 19 H 1S 0.11660 -0.15486 0.15405 -0.15071 0.12989 181 2S 0.02417 -0.13607 0.13143 -0.13520 0.05903 182 20 C 1S 0.01159 0.00660 -0.01019 0.00881 0.00543 183 2S -0.02776 -0.01693 0.03248 -0.01684 -0.03023 184 2PX 0.02539 -0.00239 -0.03180 0.01121 -0.05691 185 2PY -0.03291 -0.01893 0.02053 -0.01383 -0.11050 186 2PZ 0.00854 -0.00602 -0.02545 -0.00561 -0.00834 187 3S -0.03497 -0.04384 -0.00131 -0.09319 -0.02761 188 3PX 0.01698 -0.00152 -0.01818 0.03877 -0.03815 189 3PY -0.01205 0.00833 -0.02631 -0.04483 -0.03542 190 3PZ 0.00373 0.00614 -0.02220 -0.00821 0.00417 191 4XX -0.00024 -0.00646 0.00128 0.00796 0.00250 192 4YY 0.00342 0.00372 -0.00662 -0.00094 0.00368 193 4ZZ -0.00019 0.00349 0.00092 -0.00422 -0.00294 194 4XY -0.00324 0.00010 0.00814 -0.00180 -0.00464 195 4XZ 0.00005 0.00359 -0.00046 -0.00303 -0.00054 196 4YZ -0.00346 -0.00332 0.00660 0.00059 -0.00576 197 21 H 1S 0.02001 0.01118 -0.03152 -0.00509 0.05362 198 2S 0.02558 0.03473 -0.05914 -0.02089 0.05627 199 22 C 1S -0.03343 0.00499 0.07810 -0.00017 -0.00183 200 2S 0.05785 -0.01193 -0.16129 -0.00811 0.03542 201 2PX -0.01192 0.10561 0.01749 -0.09828 -0.00458 202 2PY 0.16130 -0.01753 -0.31806 -0.01665 0.11755 203 2PZ -0.00811 -0.09828 0.01668 0.13416 0.06612 204 3S 0.03542 -0.00461 -0.11755 0.06613 -0.01446 205 3PX 0.00667 0.07478 0.02475 -0.03430 -0.01609 206 3PY 0.04016 -0.00662 -0.09532 0.00411 0.00991 207 3PZ 0.00501 -0.05778 0.02658 0.10935 0.03627 208 4XX -0.00636 0.00053 0.00996 -0.00098 -0.00698 209 4YY 0.01254 0.00247 -0.00645 0.00115 0.01057 210 4ZZ -0.00615 -0.00111 0.00861 -0.00050 -0.00447 211 4XY 0.00003 0.01308 -0.00141 -0.00028 -0.00465 212 4XZ -0.00218 0.00024 0.00341 0.00030 -0.00360 213 4YZ -0.00014 0.00005 0.00030 0.01363 -0.00430 214 23 H 1S -0.02651 0.01715 0.04449 0.01075 -0.06040 215 2S -0.02540 0.03285 0.08019 0.03468 -0.06446 171 172 173 174 175 171 3PX 0.08671 172 3PY -0.00756 0.05455 173 3PZ -0.05485 0.01118 0.11047 174 4XX 0.00468 0.00171 -0.00276 0.00095 175 4YY -0.00134 -0.00352 -0.00105 -0.00035 0.00112 176 4ZZ -0.00263 0.00197 0.00273 0.00025 -0.00011 177 4XY 0.00015 -0.00028 0.00461 0.00010 -0.00011 178 4XZ -0.00107 0.00322 0.00012 0.00008 -0.00045 179 4YZ 0.00265 -0.00019 -0.00079 -0.00002 0.00001 180 19 H 1S -0.04108 0.04419 -0.04702 -0.00006 -0.00144 181 2S -0.02578 0.02900 -0.03689 0.00166 -0.00090 182 20 C 1S -0.00288 -0.00290 -0.00091 0.00029 -0.00146 183 2S -0.00141 0.01487 -0.00175 -0.00032 0.00318 184 2PX -0.05259 0.00912 -0.02062 -0.00222 -0.00361 185 2PY -0.01438 0.03734 -0.00538 -0.00025 0.00440 186 2PZ -0.00606 -0.01099 -0.02113 0.00216 -0.00306 187 3S -0.00072 -0.00414 -0.03716 -0.00086 0.00463 188 3PX -0.03562 0.01171 0.00683 -0.00327 -0.00050 189 3PY 0.01020 -0.00165 -0.02569 0.00008 0.00262 190 3PZ 0.00835 -0.01053 -0.01162 0.00124 -0.00033 191 4XX -0.00306 0.00066 0.00663 -0.00010 0.00017 192 4YY 0.00113 -0.00399 -0.00248 0.00008 -0.00041 193 4ZZ 0.00131 0.00157 -0.00314 -0.00003 0.00007 194 4XY -0.00054 0.00301 -0.00117 0.00033 -0.00031 195 4XZ 0.00289 0.00038 -0.00182 -0.00007 0.00034 196 4YZ -0.00202 0.00296 0.00036 0.00013 -0.00016 197 21 H 1S 0.00669 -0.02768 -0.00887 -0.00010 -0.00202 198 2S 0.02228 -0.03802 -0.02184 0.00044 -0.00194 199 22 C 1S 0.00117 0.01159 -0.00185 0.00281 -0.00697 200 2S 0.00667 -0.04016 0.00501 -0.00636 0.01254 201 2PX 0.07478 0.00659 -0.05778 0.00053 0.00248 202 2PY -0.02477 -0.09531 -0.02656 -0.00996 0.00645 203 2PZ -0.03431 -0.00410 0.10935 -0.00098 0.00115 204 3S -0.01609 -0.00991 0.03627 -0.00698 0.01057 205 3PX 0.03318 0.01625 -0.03298 -0.00024 -0.00034 206 3PY -0.01626 -0.02209 -0.00699 -0.00360 0.00204 207 3PZ -0.03298 0.00700 0.07585 -0.00025 -0.00107 208 4XX -0.00024 0.00360 -0.00025 0.00029 -0.00024 209 4YY -0.00034 -0.00204 -0.00107 -0.00024 -0.00017 210 4ZZ 0.00033 0.00209 -0.00002 0.00039 -0.00033 211 4XY 0.00493 0.00032 -0.00341 0.00032 -0.00016 212 4XZ 0.00062 0.00161 0.00039 0.00007 0.00021 213 4YZ -0.00376 0.00169 0.00641 -0.00018 -0.00011 214 23 H 1S -0.00143 0.02306 -0.00140 0.00153 0.00058 215 2S -0.00416 0.03583 0.00459 0.00254 -0.00296 176 177 178 179 180 176 4ZZ 0.00080 177 4XY -0.00007 0.00112 178 4XZ 0.00015 -0.00029 0.00077 179 4YZ 0.00003 0.00050 -0.00029 0.00107 180 19 H 1S 0.00090 -0.00998 0.00774 -0.00984 0.21483 181 2S 0.00251 -0.00889 0.00510 -0.00904 0.16356 182 20 C 1S -0.00027 0.00212 -0.00020 0.00113 -0.00892 183 2S 0.00094 -0.00454 0.00064 -0.00238 0.02090 184 2PX 0.00230 0.00154 -0.00035 0.01048 -0.02526 185 2PY 0.00072 -0.00488 0.00074 -0.00275 0.01547 186 2PZ -0.00105 0.00886 -0.00032 -0.00217 -0.01355 187 3S 0.00077 -0.00771 -0.00031 -0.00203 0.04296 188 3PX 0.00186 -0.00016 -0.00013 0.00695 -0.02337 189 3PY -0.00089 -0.00284 -0.00053 -0.00063 0.00293 190 3PZ -0.00169 0.00482 -0.00076 -0.00190 -0.01061 191 4XX -0.00009 0.00036 -0.00011 -0.00037 -0.00009 192 4YY 0.00003 0.00004 0.00023 0.00012 -0.00184 193 4ZZ -0.00005 0.00000 -0.00018 0.00047 -0.00045 194 4XY 0.00021 0.00008 0.00010 0.00016 0.00181 195 4XZ -0.00013 -0.00020 0.00001 0.00007 -0.00009 196 4YZ 0.00031 0.00013 0.00012 -0.00009 0.00180 197 21 H 1S -0.00038 0.00188 -0.00009 0.00132 -0.00984 198 2S -0.00140 0.00171 -0.00018 0.00109 -0.01818 199 22 C 1S 0.00264 -0.00023 0.00085 -0.00014 0.01288 200 2S -0.00615 -0.00003 -0.00218 0.00014 -0.02651 201 2PX -0.00111 -0.01308 0.00024 -0.00005 0.01714 202 2PY -0.00861 -0.00141 -0.00341 0.00030 -0.04449 203 2PZ -0.00050 0.00028 0.00030 -0.01363 0.01075 204 3S -0.00447 0.00465 -0.00360 0.00429 -0.06040 205 3PX 0.00033 -0.00493 0.00062 0.00376 -0.00144 206 3PY -0.00209 0.00033 -0.00161 0.00169 -0.02306 207 3PZ -0.00002 0.00341 0.00039 -0.00641 -0.00140 208 4XX 0.00039 -0.00032 0.00007 0.00018 0.00153 209 4YY -0.00033 0.00016 0.00021 0.00011 0.00058 210 4ZZ 0.00032 0.00018 0.00008 -0.00023 0.00145 211 4XY -0.00018 0.00044 0.00000 0.00057 -0.00576 212 4XZ 0.00008 0.00000 0.00013 -0.00008 0.00056 213 4YZ 0.00023 0.00057 0.00008 0.00042 -0.00543 214 23 H 1S 0.00144 0.00576 0.00056 0.00543 -0.01578 215 2S 0.00274 0.00542 0.00159 0.00531 -0.01601 181 182 183 184 185 181 2S 0.14590 182 20 C 1S -0.01359 2.05588 183 2S 0.02920 -0.06347 0.33137 184 2PX -0.05793 0.00188 -0.00585 0.36493 185 2PY 0.02839 0.00382 0.00245 -0.01259 0.42724 186 2PZ -0.02456 -0.00082 0.00298 0.05574 -0.00475 187 3S 0.04959 -0.20650 0.31271 0.02760 -0.02674 188 3PX -0.03988 -0.00614 0.01452 0.19123 0.01419 189 3PY 0.00922 -0.01021 -0.00362 -0.00868 0.13561 190 3PZ -0.01231 0.00534 -0.00134 -0.02110 -0.00760 191 4XX 0.00043 -0.01198 -0.01144 -0.01109 0.00331 192 4YY -0.00219 -0.01922 0.00304 0.00899 -0.01392 193 4ZZ -0.00148 -0.01278 -0.00997 0.00512 0.00565 194 4XY 0.00159 0.00142 -0.00303 0.00718 0.00491 195 4XZ 0.00035 -0.00284 0.00630 -0.00562 0.00313 196 4YZ 0.00196 0.00101 -0.00194 0.00287 0.01289 197 21 H 1S -0.01777 -0.06339 0.11899 0.04896 -0.25521 198 2S -0.02241 -0.01474 0.02691 0.01753 -0.20899 199 22 C 1S 0.01472 0.01661 -0.03094 0.06077 -0.02178 200 2S -0.02540 -0.03337 0.05743 -0.12957 0.03984 201 2PX 0.03285 -0.06376 0.12763 -0.08134 0.07812 202 2PY -0.08019 0.02728 -0.06242 0.11174 -0.01340 203 2PZ 0.03469 -0.03649 0.07603 -0.25160 0.03704 204 3S -0.06446 0.01473 0.00770 -0.05524 0.07069 205 3PX -0.00417 -0.00613 0.02920 0.03268 0.03496 206 3PY -0.03583 0.00667 -0.01128 0.07570 0.02111 207 3PZ 0.00459 0.00609 0.00234 -0.10302 0.00815 208 4XX 0.00254 -0.00285 0.00531 0.00576 0.00508 209 4YY -0.00296 0.00245 -0.00591 0.00619 -0.01054 210 4ZZ 0.00274 -0.00068 0.00089 -0.00259 0.00208 211 4XY -0.00542 0.00310 -0.00586 0.00403 0.00532 212 4XZ 0.00159 -0.00415 0.00779 -0.00543 0.00702 213 4YZ -0.00531 0.00245 -0.00444 0.00626 0.00480 214 23 H 1S -0.01601 0.01289 -0.02687 0.03861 0.00372 215 2S -0.01873 0.01717 -0.02960 0.07836 0.01893 186 187 188 189 190 186 2PZ 0.35264 187 3S -0.02525 0.34824 188 3PX -0.03487 0.02863 0.12347 189 3PY -0.00838 0.00098 -0.00060 0.05500 190 3PZ 0.16583 -0.01742 -0.04274 -0.00414 0.08840 191 4XX -0.00456 -0.01294 -0.00519 -0.00008 -0.00041 192 4YY 0.00980 0.00628 0.00208 -0.00352 0.00334 193 4ZZ -0.00433 -0.00800 0.00349 0.00209 -0.00282 194 4XY 0.00270 -0.00332 0.00275 0.00110 0.00016 195 4XZ -0.00387 0.00569 -0.00165 0.00176 -0.00100 196 4YZ 0.00898 -0.00441 0.00057 0.00286 0.00322 197 21 H 1S 0.05993 0.13648 0.00946 -0.07951 0.02550 198 2S 0.05506 0.04307 -0.01126 -0.05456 0.02621 199 22 C 1S 0.04385 -0.00856 0.01218 -0.00926 0.00654 200 2S -0.09118 0.03680 -0.03679 0.02392 -0.01741 201 2PX -0.23185 0.16443 0.00121 0.04968 -0.10593 202 2PY 0.07216 -0.01462 0.04880 0.02217 0.02987 203 2PZ 0.00969 0.03332 -0.13175 -0.00427 0.03361 204 3S -0.06901 -0.03004 0.00989 0.01880 -0.01507 205 3PX -0.10233 0.04555 0.04190 0.01922 -0.05578 206 3PY 0.03897 0.00301 0.03887 0.01219 0.01166 207 3PZ 0.04226 -0.03365 -0.05938 -0.01419 0.03288 208 4XX -0.00738 0.00594 0.00454 0.00107 -0.00487 209 4YY 0.00518 -0.00498 0.00198 -0.00297 0.00213 210 4ZZ 0.00936 -0.00067 -0.00330 -0.00017 0.00447 211 4XY 0.00570 -0.00785 0.00115 0.00216 0.00268 212 4XZ 0.00061 0.00508 -0.00191 0.00177 0.00090 213 4YZ 0.00117 -0.00803 0.00470 -0.00037 -0.00044 214 23 H 1S 0.02927 -0.05788 0.02139 -0.00933 0.01195 215 2S 0.05450 -0.05990 0.03822 -0.00846 0.01559 191 192 193 194 195 191 4XX 0.00154 192 4YY -0.00081 0.00174 193 4ZZ 0.00022 -0.00043 0.00111 194 4XY -0.00001 -0.00010 0.00025 0.00062 195 4XZ -0.00009 -0.00020 -0.00008 -0.00005 0.00068 196 4YZ 0.00006 -0.00029 0.00027 0.00046 -0.00010 197 21 H 1S -0.00857 0.01352 -0.00743 -0.00359 -0.00054 198 2S -0.00561 0.01161 -0.00495 -0.00314 -0.00096 199 22 C 1S -0.00329 0.00285 -0.00003 0.00282 -0.00455 200 2S 0.00590 -0.00619 -0.00053 -0.00566 0.00869 201 2PX -0.00717 -0.00443 0.00132 -0.00467 0.00687 202 2PY -0.00462 0.00939 -0.00022 -0.00687 -0.00404 203 2PZ 0.01059 -0.00538 -0.01107 -0.00707 -0.00016 204 3S 0.00777 -0.01008 0.00325 -0.00258 0.00620 205 3PX -0.00510 -0.00163 0.00358 -0.00020 0.00255 206 3PY -0.00277 0.00248 0.00104 -0.00116 -0.00177 207 3PZ 0.00766 -0.00298 -0.00530 -0.00205 -0.00192 208 4XX -0.00029 -0.00024 0.00017 0.00034 0.00002 209 4YY -0.00018 0.00074 -0.00004 -0.00016 -0.00023 210 4ZZ -0.00004 0.00006 -0.00016 0.00024 -0.00013 211 4XY -0.00013 0.00006 0.00039 0.00034 0.00012 212 4XZ 0.00005 -0.00028 -0.00018 0.00006 0.00044 213 4YZ 0.00038 -0.00020 0.00017 0.00026 -0.00012 214 23 H 1S 0.00248 -0.00235 0.00349 0.00496 0.00239 215 2S 0.00025 -0.00069 0.00325 0.00590 0.00011 196 197 198 199 200 196 4YZ 0.00095 197 21 H 1S -0.00746 0.21329 198 2S -0.00642 0.15226 0.13687 199 22 C 1S 0.00200 0.01219 0.01116 2.05350 200 2S -0.00420 -0.02477 -0.01992 -0.06403 0.33137 201 2PX -0.00690 -0.02915 -0.03479 0.00214 0.00416 202 2PY -0.00524 0.03156 0.05771 0.00016 0.00369 203 2PZ -0.00129 -0.01805 -0.02618 -0.00062 0.00592 204 3S -0.00069 -0.06204 -0.05686 -0.16656 0.25599 205 3PX -0.00192 -0.01869 -0.01982 0.00541 -0.02252 206 3PY -0.00013 0.00221 0.00506 0.00323 -0.01831 207 3PZ 0.00093 -0.01316 -0.01486 0.00294 -0.01328 208 4XX 0.00014 -0.00207 -0.00404 -0.01548 -0.00686 209 4YY -0.00032 0.00615 0.00678 -0.01744 -0.00235 210 4ZZ 0.00049 -0.00030 -0.00054 -0.01465 -0.00826 211 4XY 0.00033 -0.00402 -0.00129 -0.00183 0.00345 212 4XZ 0.00027 -0.00205 -0.00318 -0.00454 0.00957 213 4YZ 0.00039 -0.00433 -0.00398 -0.00208 0.00382 214 23 H 1S 0.00423 -0.01567 -0.01675 -0.06256 0.11660 215 2S 0.00553 -0.01747 -0.02006 -0.01360 0.02417 201 202 203 204 205 201 2PX 0.37395 202 2PY 0.00817 0.41906 203 2PZ 0.04446 0.00045 0.37854 204 3S -0.04393 -0.01077 -0.02274 0.26431 205 3PX 0.15185 0.00258 -0.05817 -0.01634 0.08670 206 3PY -0.00384 0.13604 -0.02125 -0.00275 0.00755 207 3PZ -0.05148 -0.01064 0.18502 -0.00399 -0.05485 208 4XX 0.00773 -0.00925 -0.00378 -0.00372 0.00468 209 4YY -0.00622 0.01282 -0.00470 -0.00155 -0.00134 210 4ZZ -0.00499 -0.00785 0.00347 -0.00579 -0.00263 211 4XY -0.00612 -0.00265 -0.01195 0.00471 -0.00015 212 4XZ -0.00063 -0.01006 0.00095 0.00750 -0.00107 213 4YZ -0.01126 -0.00419 -0.00440 0.00806 -0.00265 214 23 H 1S -0.15488 -0.15404 -0.15070 0.12989 -0.04109 215 2S -0.13608 -0.13142 -0.13520 0.05903 -0.02578 206 207 208 209 210 206 3PY 0.05455 207 3PZ -0.01117 0.11047 208 4XX -0.00171 -0.00276 0.00095 209 4YY 0.00353 -0.00105 -0.00035 0.00112 210 4ZZ -0.00197 0.00273 0.00025 -0.00011 0.00080 211 4XY -0.00028 -0.00461 -0.00010 0.00011 0.00007 212 4XZ -0.00322 0.00012 0.00008 -0.00045 0.00015 213 4YZ -0.00019 0.00079 0.00002 -0.00001 -0.00003 214 23 H 1S -0.04419 -0.04702 -0.00006 -0.00144 0.00090 215 2S -0.02900 -0.03689 0.00166 -0.00090 0.00251 211 212 213 214 215 211 4XY 0.00112 212 4XZ 0.00029 0.00077 213 4YZ 0.00050 0.00029 0.00107 214 23 H 1S 0.00998 0.00774 0.00984 0.21483 215 2S 0.00889 0.00510 0.00904 0.16355 0.14590 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05381 2 2S -0.01557 0.35855 3 2PX 0.00000 0.00000 0.37724 4 2PY 0.00000 0.00000 0.00000 0.42606 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32857 6 3S -0.02761 0.20695 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04912 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00339 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07015 10 4XX -0.00100 -0.00848 0.00000 0.00000 0.00000 11 4YY -0.00121 -0.00258 0.00000 0.00000 0.00000 12 4ZZ -0.00087 -0.01095 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 -0.00030 -0.00096 -0.00040 -0.00034 17 2S -0.00029 0.00764 0.01695 0.00625 0.00584 18 2PX -0.00095 0.01776 0.01473 0.01621 0.01807 19 2PY -0.00044 0.00872 0.01683 0.00097 0.00523 20 2PZ -0.00039 0.00731 0.01832 0.00560 -0.00004 21 3S 0.00105 -0.00078 0.02627 0.01340 0.00962 22 3PX -0.00003 0.00664 0.00132 0.01072 0.01189 23 3PY -0.00095 0.00697 0.01031 0.00177 0.00289 24 3PZ 0.00021 0.00125 0.00941 0.00477 -0.00050 25 4XX -0.00004 0.00095 -0.00034 0.00079 0.00058 26 4YY 0.00000 -0.00028 -0.00029 -0.00028 -0.00009 27 4ZZ 0.00000 -0.00013 -0.00025 -0.00016 -0.00011 28 4XY -0.00007 0.00107 0.00086 0.00001 0.00074 29 4XZ -0.00004 0.00070 0.00043 0.00074 -0.00001 30 4YZ -0.00003 0.00042 0.00083 0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00006 -0.00014 -0.00003 33 2PX 0.00000 -0.00003 -0.00002 -0.00001 0.00002 34 2PY 0.00000 -0.00021 -0.00020 -0.00036 -0.00002 35 2PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 36 3S -0.00004 -0.00017 -0.00059 -0.00337 -0.00055 37 3PX -0.00003 -0.00011 -0.00003 0.00000 -0.00010 38 3PY 0.00002 -0.00160 -0.00097 -0.00428 -0.00019 39 3PZ -0.00002 0.00013 -0.00009 -0.00018 0.00024 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00001 0.00003 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00006 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00048 0.00000 -0.00077 0.00000 52 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 53 3PY 0.00009 -0.00129 0.00000 0.00057 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00006 -0.00017 -0.00004 63 2PX 0.00000 -0.00003 -0.00003 -0.00007 0.00001 64 2PY 0.00000 -0.00025 -0.00015 -0.00045 -0.00012 65 2PZ 0.00000 -0.00002 0.00001 -0.00002 -0.00001 66 3S -0.00007 0.00003 -0.00028 -0.00416 0.00007 67 3PX -0.00004 0.00011 0.00002 -0.00048 0.00000 68 3PY 0.00000 -0.00145 -0.00029 -0.00419 -0.00004 69 3PZ -0.00002 -0.00006 -0.00007 -0.00013 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00003 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 76 6 C 1S 0.00000 -0.00026 -0.00074 -0.00042 -0.00046 77 2S -0.00028 0.00696 0.01363 0.00696 0.00858 78 2PX -0.00076 0.01438 0.00912 0.01359 0.01904 79 2PY -0.00045 0.00896 0.01374 0.00173 0.00898 80 2PZ -0.00046 0.00861 0.01859 0.00891 0.00070 81 3S 0.00103 -0.00201 0.02005 0.01407 0.01069 82 3PX 0.00037 0.00303 -0.00063 0.01019 0.01032 83 3PY -0.00110 0.00722 0.00994 0.00167 0.00652 84 3PZ 0.00011 0.00221 0.01012 0.00634 -0.00047 85 4XX -0.00003 0.00056 -0.00045 0.00054 0.00041 86 4YY 0.00000 -0.00022 -0.00012 -0.00032 -0.00008 87 4ZZ -0.00001 0.00015 0.00012 0.00005 -0.00020 88 4XY -0.00006 0.00095 0.00057 0.00006 0.00092 89 4XZ -0.00005 0.00075 0.00024 0.00084 0.00000 90 4YZ -0.00004 0.00059 0.00091 0.00003 0.00007 91 7 H 1S 0.00000 -0.00017 -0.00043 -0.00002 -0.00020 92 2S 0.00025 -0.00376 -0.00566 0.00009 -0.00303 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00009 0.00013 0.00013 0.00005 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00009 0.00013 0.00016 0.00008 97 10 H 1S 0.00000 -0.00015 -0.00040 -0.00002 -0.00023 98 2S 0.00025 -0.00356 -0.00611 0.00010 -0.00341 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 -0.00026 -0.00001 -0.00198 -0.00001 115 2S -0.00015 0.00379 0.00021 0.02886 0.00019 116 2PX -0.00002 0.00032 0.01235 0.00175 -0.00024 117 2PY -0.00178 0.04272 0.00169 0.10300 0.00136 118 2PZ -0.00001 0.00021 -0.00024 0.00131 0.01971 119 3S -0.00082 -0.01267 -0.00005 0.00881 -0.00016 120 3PX -0.00006 0.00042 0.02139 0.00150 -0.00027 121 3PY -0.00832 0.06356 0.00139 0.05542 0.00116 122 3PZ -0.00004 0.00030 -0.00027 0.00119 0.03788 123 4XX 0.00001 -0.00068 0.00002 -0.00094 0.00000 124 4YY -0.00082 0.00785 0.00032 0.00968 0.00026 125 4ZZ 0.00001 -0.00066 -0.00001 -0.00086 0.00001 126 4XY -0.00002 0.00010 0.00381 0.00028 -0.00002 127 4XZ 0.00000 0.00000 0.00002 0.00001 0.00004 128 4YZ -0.00001 0.00006 -0.00002 0.00019 0.00454 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00002 -0.00003 0.00004 -0.00006 135 3PX 0.00000 -0.00014 -0.00028 -0.00011 -0.00018 136 3PY 0.00000 -0.00007 -0.00016 0.00000 0.00007 137 3PZ 0.00000 -0.00003 0.00005 -0.00001 0.00004 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 -0.00014 0.00010 -0.00007 0.00012 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 154 3PX 0.00000 0.00003 0.00000 0.00005 -0.00002 155 3PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 156 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 184 2PX 0.00000 -0.00002 -0.00002 0.00000 0.00002 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 187 3S -0.00001 0.00000 -0.00070 -0.00004 -0.00023 188 3PX 0.00003 -0.00057 0.00093 -0.00010 0.00060 189 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 190 3PZ 0.00000 -0.00011 -0.00009 0.00000 -0.00008 191 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 198 2S 0.00000 -0.00016 -0.00012 -0.00004 0.00009 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00002 0.00000 0.00000 205 3PX 0.00000 -0.00002 -0.00004 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.22567 7 3PX 0.00000 0.04066 8 3PY 0.00000 0.00000 0.03597 9 3PZ 0.00000 0.00000 0.00000 0.06508 10 4XX -0.00375 0.00000 0.00000 0.00000 0.00216 11 4YY -0.00438 0.00000 0.00000 0.00000 -0.00040 12 4ZZ -0.00507 0.00000 0.00000 0.00000 0.00032 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 0.00070 0.00069 0.00068 0.00029 -0.00005 17 2S 0.00185 0.00078 0.00064 -0.00087 0.00081 18 2PX 0.01814 -0.00001 0.00682 0.00427 -0.00088 19 2PY 0.00737 0.00242 0.00261 0.00047 0.00125 20 2PZ 0.00700 0.00399 0.00203 0.00266 0.00086 21 3S -0.02522 -0.00638 -0.00974 -0.00174 0.00376 22 3PX 0.00893 0.00087 0.00242 0.00422 -0.00081 23 3PY 0.00480 0.00273 0.00198 -0.00027 0.00036 24 3PZ 0.00046 0.00157 -0.00091 0.00297 0.00165 25 4XX 0.00154 -0.00033 0.00037 0.00060 -0.00001 26 4YY -0.00061 0.00015 0.00012 -0.00006 -0.00009 27 4ZZ -0.00023 0.00028 -0.00043 -0.00030 0.00002 28 4XY 0.00041 0.00002 -0.00008 0.00009 -0.00002 29 4XZ 0.00022 0.00001 0.00003 0.00007 0.00001 30 4YZ 0.00025 0.00014 -0.00007 0.00004 -0.00006 31 3 C 1S -0.00002 0.00000 -0.00017 0.00002 0.00000 32 2S -0.00055 -0.00034 0.00142 -0.00029 0.00000 33 2PX -0.00023 -0.00006 0.00082 -0.00013 -0.00001 34 2PY -0.00283 -0.00055 0.00202 -0.00005 -0.00002 35 2PZ -0.00060 -0.00034 -0.00029 0.00019 0.00000 36 3S 0.00209 -0.00067 0.00590 -0.00168 -0.00011 37 3PX 0.00101 0.00044 0.00235 -0.00059 -0.00012 38 3PY -0.00413 0.00111 0.00295 0.00033 -0.00044 39 3PZ -0.00083 -0.00043 -0.00031 0.00073 0.00008 40 4XX 0.00003 0.00000 -0.00003 0.00002 0.00000 41 4YY -0.00002 0.00000 0.00003 0.00000 0.00000 42 4ZZ 0.00005 0.00004 -0.00008 0.00001 0.00000 43 4XY 0.00009 0.00000 0.00009 0.00003 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 45 4YZ 0.00005 0.00003 0.00002 0.00001 0.00000 46 4 C 1S 0.00003 0.00000 0.00009 0.00000 0.00000 47 2S -0.00048 0.00000 -0.00129 0.00000 0.00000 48 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 49 2PY -0.00077 0.00000 0.00057 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 51 3S -0.00358 0.00000 -0.00493 0.00000 0.00001 52 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 53 3PY -0.00493 0.00000 -0.00137 0.00000 0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 55 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 56 4YY -0.00002 0.00000 0.00010 0.00000 0.00000 57 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 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 -0.00002 0.00000 61 5 C 1S 0.00001 0.00002 -0.00014 0.00000 0.00000 62 2S -0.00077 -0.00052 0.00147 -0.00015 0.00000 63 2PX -0.00109 0.00005 -0.00052 -0.00032 0.00000 64 2PY -0.00274 -0.00067 0.00256 -0.00029 -0.00001 65 2PZ -0.00050 -0.00032 0.00000 0.00013 0.00001 66 3S 0.00037 -0.00207 0.00433 0.00025 -0.00010 67 3PX -0.00114 0.00062 -0.00028 -0.00065 -0.00009 68 3PY -0.00446 0.00032 0.00251 0.00102 -0.00012 69 3PZ -0.00035 -0.00080 0.00031 -0.00016 0.00015 70 4XX 0.00004 0.00002 -0.00010 0.00002 0.00000 71 4YY 0.00002 0.00000 0.00007 0.00001 0.00000 72 4ZZ 0.00004 0.00002 -0.00005 0.00000 0.00000 73 4XY 0.00012 0.00000 0.00011 0.00004 0.00000 74 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00007 0.00003 0.00007 0.00000 0.00000 76 6 C 1S 0.00016 0.00028 -0.00011 0.00011 -0.00002 77 2S 0.00574 0.00011 0.00418 0.00086 0.00039 78 2PX 0.01506 0.00009 0.00615 0.00419 -0.00075 79 2PY 0.00832 0.00257 0.00194 0.00138 0.00065 80 2PZ 0.00942 0.00334 0.00427 0.00111 0.00048 81 3S -0.00943 -0.00071 -0.00328 -0.00416 0.00128 82 3PX 0.00506 0.00056 0.00114 0.00233 -0.00061 83 3PY 0.00483 0.00145 0.00058 0.00197 -0.00002 84 3PZ 0.00407 0.00292 0.00140 0.00309 0.00116 85 4XX 0.00079 -0.00031 -0.00016 0.00053 0.00001 86 4YY -0.00060 -0.00010 0.00009 0.00011 -0.00005 87 4ZZ 0.00036 0.00048 -0.00008 -0.00038 0.00000 88 4XY 0.00050 0.00000 -0.00012 0.00017 -0.00003 89 4XZ 0.00026 0.00000 0.00004 0.00003 0.00002 90 4YZ 0.00028 0.00013 -0.00006 0.00001 -0.00009 91 7 H 1S -0.00293 -0.00144 -0.00055 -0.00033 0.00003 92 2S -0.00994 -0.00332 -0.00101 0.00008 0.00022 93 8 H 1S 0.00008 0.00007 0.00000 0.00002 0.00000 94 2S 0.00107 0.00067 -0.00001 0.00023 0.00000 95 9 H 1S 0.00009 0.00006 0.00003 0.00003 0.00000 96 2S 0.00128 0.00064 0.00037 0.00038 0.00000 97 10 H 1S -0.00262 -0.00034 -0.00053 -0.00078 0.00005 98 2S -0.01062 -0.00070 -0.00115 -0.00206 0.00055 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00001 0.00000 0.00006 0.00000 0.00000 105 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 106 3PY -0.00001 0.00000 -0.00014 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00154 0.00000 0.00027 0.00000 0.00001 115 2S -0.02282 -0.00005 -0.01433 0.00001 -0.00067 116 2PX 0.00041 0.01758 -0.00030 -0.00007 0.00010 117 2PY 0.02216 0.00008 -0.00467 0.00021 -0.00145 118 2PZ 0.00015 -0.00007 -0.00011 0.02349 -0.00001 119 3S -0.07513 -0.00022 -0.02237 -0.00022 -0.00255 120 3PX 0.00089 0.03942 -0.00053 -0.00010 -0.00008 121 3PY 0.04105 0.00013 -0.00172 0.00029 -0.00439 122 3PZ 0.00029 -0.00010 -0.00020 0.05178 -0.00002 123 4XX -0.00045 -0.00002 0.00121 0.00000 0.00007 124 4YY 0.00588 0.00006 -0.00155 0.00008 -0.00024 125 4ZZ -0.00056 0.00000 0.00106 -0.00002 0.00002 126 4XY 0.00004 0.00121 -0.00001 -0.00001 0.00001 127 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 128 4YZ 0.00002 -0.00001 0.00000 0.00169 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00001 -0.00002 -0.00004 -0.00007 0.00000 131 2PX 0.00000 -0.00002 -0.00011 -0.00006 0.00000 132 2PY -0.00011 -0.00011 -0.00008 0.00003 0.00000 133 2PZ 0.00000 -0.00001 -0.00011 -0.00003 0.00000 134 3S 0.00003 0.00002 -0.00026 -0.00021 0.00000 135 3PX -0.00004 -0.00053 -0.00024 -0.00060 0.00001 136 3PY -0.00062 -0.00045 -0.00012 0.00017 0.00000 137 3PZ -0.00037 0.00012 -0.00058 0.00006 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00007 -0.00004 0.00000 145 2S -0.00040 0.00032 -0.00047 0.00056 -0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00001 0.00002 0.00005 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00001 0.00000 0.00002 0.00000 0.00000 150 2PX 0.00002 0.00002 0.00001 -0.00002 0.00000 151 2PY 0.00001 0.00001 0.00000 -0.00001 0.00000 152 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 153 3S 0.00006 -0.00013 0.00008 -0.00001 0.00000 154 3PX 0.00023 0.00004 0.00010 -0.00014 0.00000 155 3PY 0.00003 -0.00006 0.00004 -0.00005 0.00000 156 3PZ -0.00001 -0.00001 -0.00003 0.00004 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 0.00002 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00003 0.00000 0.00001 0.00000 0.00000 171 3PX 0.00012 -0.00004 0.00012 0.00000 0.00000 172 3PY 0.00005 0.00005 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00001 0.00001 0.00000 0.00001 0.00000 183 2S -0.00019 -0.00059 -0.00007 -0.00009 0.00000 184 2PX -0.00015 -0.00010 -0.00020 0.00015 0.00001 185 2PY 0.00002 -0.00004 -0.00002 -0.00001 0.00000 186 2PZ 0.00006 0.00011 0.00004 -0.00001 0.00000 187 3S 0.00028 -0.00303 -0.00007 -0.00102 0.00002 188 3PX -0.00030 0.00162 -0.00036 0.00123 0.00025 189 3PY -0.00001 -0.00016 0.00034 0.00002 0.00001 190 3PZ 0.00009 0.00015 0.00005 0.00000 0.00008 191 4XX 0.00001 0.00009 0.00000 0.00004 0.00000 192 4YY 0.00001 -0.00002 0.00000 -0.00001 0.00000 193 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 195 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00002 -0.00027 0.00006 -0.00008 0.00000 198 2S 0.00016 0.00098 -0.00007 0.00012 -0.00005 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00001 0.00001 0.00001 0.00000 0.00000 201 2PX 0.00002 -0.00001 0.00002 0.00000 0.00000 202 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S -0.00009 0.00020 -0.00001 -0.00001 0.00000 205 3PX 0.00011 -0.00010 0.00012 0.00000 0.00000 206 3PY 0.00002 0.00001 -0.00003 0.00000 0.00000 207 3PZ 0.00000 0.00001 0.00000 0.00013 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00002 -0.00002 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00023 0.00175 13 4XY 0.00000 0.00000 0.00399 14 4XZ 0.00000 0.00000 0.00000 0.00058 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00308 16 2 C 1S 0.00001 0.00000 -0.00010 -0.00004 -0.00004 17 2S -0.00028 -0.00007 0.00143 0.00061 0.00065 18 2PX -0.00017 -0.00006 0.00117 0.00029 0.00154 19 2PY -0.00037 0.00013 0.00017 0.00061 0.00007 20 2PZ -0.00023 -0.00015 0.00140 -0.00005 -0.00001 21 3S -0.00170 0.00025 0.00183 0.00027 0.00071 22 3PX -0.00007 0.00085 0.00006 0.00002 0.00050 23 3PY -0.00034 -0.00023 0.00003 0.00006 0.00003 24 3PZ -0.00063 -0.00043 0.00045 0.00017 0.00012 25 4XX -0.00005 -0.00002 -0.00001 0.00000 -0.00004 26 4YY 0.00002 -0.00002 -0.00001 -0.00004 0.00000 27 4ZZ -0.00002 0.00001 -0.00006 0.00000 0.00000 28 4XY 0.00000 -0.00007 0.00003 -0.00001 -0.00001 29 4XZ -0.00005 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 34 2PY 0.00008 0.00000 0.00001 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00025 -0.00010 -0.00016 -0.00002 -0.00010 37 3PX 0.00006 0.00006 0.00000 0.00000 0.00009 38 3PY 0.00055 -0.00002 -0.00028 -0.00001 -0.00007 39 3PZ -0.00005 -0.00002 0.00002 0.00000 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00002 0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00010 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00001 -0.00001 0.00000 0.00002 64 2PY 0.00009 -0.00001 0.00001 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 66 3S 0.00024 -0.00015 -0.00017 -0.00002 -0.00008 67 3PX -0.00003 0.00013 0.00000 0.00000 0.00010 68 3PY 0.00040 -0.00019 -0.00024 -0.00002 -0.00016 69 3PZ -0.00001 -0.00010 0.00012 0.00000 0.00005 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00001 -0.00009 -0.00005 -0.00005 77 2S -0.00024 0.00017 0.00148 0.00075 0.00081 78 2PX -0.00016 0.00043 0.00085 0.00018 0.00153 79 2PY -0.00042 0.00043 0.00028 0.00080 0.00013 80 2PZ -0.00017 -0.00027 0.00167 -0.00004 0.00005 81 3S -0.00107 0.00179 0.00161 0.00040 0.00096 82 3PX -0.00037 0.00153 0.00000 0.00000 0.00044 83 3PY -0.00025 -0.00010 0.00000 0.00009 0.00001 84 3PZ -0.00028 -0.00054 0.00044 0.00003 0.00002 85 4XX -0.00005 0.00001 -0.00001 0.00002 -0.00003 86 4YY 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 87 4ZZ -0.00002 0.00000 -0.00005 0.00000 0.00000 88 4XY 0.00000 -0.00009 0.00003 -0.00001 -0.00001 89 4XZ -0.00007 0.00000 0.00002 0.00002 0.00001 90 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00002 91 7 H 1S -0.00001 0.00004 -0.00001 0.00006 0.00000 92 2S -0.00019 0.00057 -0.00006 0.00020 -0.00003 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00002 0.00000 0.00004 0.00000 98 2S -0.00022 0.00025 -0.00005 0.00011 -0.00003 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S -0.00074 0.00000 -0.00002 0.00000 -0.00001 115 2S 0.00815 -0.00056 0.00017 0.00001 0.00009 116 2PX 0.00029 0.00000 0.00738 0.00003 0.00006 117 2PY 0.00257 -0.00134 0.00036 0.00002 0.00015 118 2PZ 0.00015 0.00004 0.00006 0.00004 0.00633 119 3S 0.01163 -0.00197 0.00007 0.00001 0.00004 120 3PX 0.00025 0.00004 0.00801 0.00003 0.00003 121 3PY 0.00160 -0.00407 0.00009 0.00001 0.00003 122 3PZ 0.00013 -0.00003 0.00003 0.00004 0.00667 123 4XX -0.00013 0.00002 0.00001 0.00000 0.00000 124 4YY -0.00002 -0.00025 0.00004 0.00000 0.00002 125 4ZZ -0.00010 0.00006 0.00000 0.00000 0.00001 126 4XY 0.00003 0.00000 0.00061 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4YZ 0.00001 0.00001 0.00000 0.00001 0.00064 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 135 3PX 0.00001 -0.00001 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00001 0.00000 0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 -0.00001 0.00001 0.00001 0.00000 188 3PX -0.00004 -0.00009 0.00001 0.00005 0.00001 189 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 190 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00002 0.00001 0.00004 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05570 17 2S -0.01298 0.31848 18 2PX 0.00000 0.00000 0.36792 19 2PY 0.00000 0.00000 0.00000 0.42070 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37980 21 3S -0.04328 0.27774 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11493 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07352 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11623 25 4XX -0.00106 -0.00669 0.00000 0.00000 0.00000 26 4YY -0.00130 -0.00140 0.00000 0.00000 0.00000 27 4ZZ -0.00118 -0.00397 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 -0.00051 0.00000 -0.00252 0.00000 32 2S -0.00051 0.01094 0.00000 0.03887 0.00000 33 2PX 0.00000 0.00000 0.01207 0.00000 0.00000 34 2PY -0.00252 0.03887 0.00000 0.09867 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00954 36 3S 0.00178 -0.00336 0.00000 0.03299 0.00000 37 3PX 0.00000 0.00000 0.01766 0.00000 0.00000 38 3PY 0.00038 0.00776 0.00000 0.02184 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01431 40 4XX 0.00000 -0.00046 0.00000 -0.00107 0.00000 41 4YY -0.00024 0.00319 0.00000 0.00242 0.00000 42 4ZZ 0.00000 -0.00042 0.00000 -0.00117 0.00000 43 4XY 0.00000 0.00000 0.00193 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 0.00204 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00003 -0.00021 -0.00001 48 2PX 0.00000 -0.00006 -0.00002 -0.00020 -0.00002 49 2PY 0.00000 -0.00014 -0.00001 -0.00036 -0.00004 50 2PZ 0.00000 -0.00003 0.00002 -0.00002 0.00000 51 3S -0.00002 -0.00055 -0.00023 -0.00283 -0.00060 52 3PX 0.00000 -0.00034 -0.00006 -0.00055 -0.00034 53 3PY -0.00017 0.00142 0.00082 0.00202 -0.00029 54 3PZ 0.00002 -0.00029 -0.00013 -0.00005 0.00019 55 4XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00008 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 63 2PX 0.00000 -0.00001 0.00000 -0.00001 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00003 -0.00001 0.00001 66 3S 0.00001 0.00005 -0.00058 -0.00009 0.00006 67 3PX 0.00003 -0.00042 0.00017 -0.00011 -0.00029 68 3PY 0.00001 0.00005 0.00015 -0.00007 -0.00005 69 3PZ 0.00001 -0.00012 -0.00079 -0.00021 0.00022 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 -0.00019 0.00000 -0.00009 78 2PX 0.00000 -0.00018 -0.00031 0.00000 -0.00028 79 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 80 2PZ 0.00000 -0.00009 -0.00032 0.00000 -0.00005 81 3S 0.00008 -0.00231 -0.00477 0.00002 -0.00220 82 3PX 0.00008 -0.00192 -0.00208 0.00002 -0.00270 83 3PY 0.00000 -0.00002 -0.00007 -0.00038 -0.00003 84 3PZ 0.00003 -0.00082 -0.00275 0.00000 -0.00015 85 4XX 0.00000 0.00001 0.00002 0.00000 0.00003 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00206 0.03267 0.01950 0.02495 0.05559 92 2S -0.00110 0.01289 0.01236 0.01318 0.03318 93 8 H 1S 0.00000 -0.00017 -0.00003 -0.00052 -0.00008 94 2S 0.00020 -0.00288 -0.00061 -0.00607 -0.00104 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00010 0.00027 0.00002 0.00012 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00002 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 106 3PY 0.00000 0.00001 0.00000 0.00005 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 -0.00001 -0.00005 0.00000 116 2PX 0.00000 -0.00005 -0.00004 -0.00015 -0.00004 117 2PY 0.00000 -0.00003 -0.00007 -0.00012 -0.00002 118 2PZ 0.00000 -0.00002 -0.00004 -0.00004 0.00000 119 3S 0.00002 -0.00015 0.00019 -0.00205 0.00009 120 3PX 0.00007 -0.00163 -0.00043 -0.00320 -0.00088 121 3PY 0.00004 -0.00063 -0.00077 -0.00226 -0.00007 122 3PZ 0.00002 -0.00062 -0.00089 -0.00080 -0.00016 123 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 124 4YY 0.00000 -0.00001 0.00000 0.00002 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 131 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 132 2PY 0.00000 0.00000 0.00001 0.00000 -0.00001 133 2PZ 0.00000 -0.00003 -0.00005 -0.00001 -0.00011 134 3S 0.00002 -0.00045 -0.00026 -0.00021 -0.00080 135 3PX 0.00001 -0.00013 0.00000 0.00023 0.00012 136 3PY 0.00000 -0.00008 0.00014 -0.00002 -0.00033 137 3PZ 0.00003 -0.00031 0.00049 -0.00026 0.00038 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 145 2S 0.00000 -0.00011 -0.00002 -0.00006 -0.00078 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00002 0.00007 0.00000 0.00013 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00002 0.00000 -0.00001 150 2PX 0.00000 0.00000 -0.00002 -0.00002 -0.00002 151 2PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 152 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 153 3S 0.00000 -0.00010 -0.00037 0.00010 -0.00048 154 3PX 0.00001 -0.00013 -0.00065 -0.00079 -0.00108 155 3PY -0.00001 -0.00004 -0.00026 0.00053 -0.00021 156 3PZ 0.00000 -0.00007 -0.00037 -0.00040 -0.00009 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 -0.00001 0.00008 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 170 3S 0.00000 0.00002 -0.00025 -0.00008 -0.00003 171 3PX 0.00002 -0.00036 -0.00221 -0.00004 -0.00037 172 3PY 0.00000 -0.00002 -0.00035 -0.00002 -0.00002 173 3PZ 0.00000 -0.00008 -0.00048 0.00006 0.00013 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00015 0.00011 -0.00001 0.00016 184 2PX 0.00000 0.00009 0.00195 0.00012 0.00183 185 2PY 0.00000 -0.00001 0.00010 -0.00003 0.00006 186 2PZ 0.00000 0.00012 0.00165 0.00009 0.00130 187 3S 0.00017 -0.00093 -0.00022 -0.00024 0.00109 188 3PX 0.00005 -0.00075 0.00504 0.00061 0.00833 189 3PY 0.00003 0.00011 -0.00031 0.00084 -0.00021 190 3PZ 0.00007 -0.00018 0.00686 0.00028 0.00254 191 4XX 0.00000 0.00003 0.00003 0.00001 0.00008 192 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 193 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 195 4XZ 0.00000 0.00005 0.00014 0.00002 0.00007 196 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 197 21 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00001 198 2S 0.00002 -0.00026 -0.00062 -0.00070 -0.00103 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 201 2PX 0.00000 -0.00003 -0.00007 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3S -0.00001 -0.00006 0.00051 0.00000 0.00014 205 3PX 0.00003 -0.00113 -0.00031 0.00000 -0.00002 206 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 207 3PZ 0.00001 -0.00020 -0.00033 0.00000 0.00008 208 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00001 0.00006 0.00000 0.00000 21 22 23 24 25 21 3S 0.55076 22 3PX 0.00000 0.12664 23 3PY 0.00000 0.00000 0.06783 24 3PZ 0.00000 0.00000 0.00000 0.13016 25 4XX -0.00521 0.00000 0.00000 0.00000 0.00095 26 4YY -0.00388 0.00000 0.00000 0.00000 -0.00007 27 4ZZ -0.00231 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00178 0.00000 0.00038 0.00000 0.00000 32 2S -0.00336 0.00000 0.00776 0.00000 -0.00046 33 2PX 0.00000 0.01766 0.00000 0.00000 0.00000 34 2PY 0.03299 0.00000 0.02184 0.00000 -0.00107 35 2PZ 0.00000 0.00000 0.00000 0.01431 0.00000 36 3S -0.09800 0.00000 -0.02984 0.00000 -0.00120 37 3PX 0.00000 0.02696 0.00000 0.00000 0.00000 38 3PY -0.02984 0.00000 0.00252 0.00000 -0.00090 39 3PZ 0.00000 0.00000 0.00000 0.02254 0.00000 40 4XX -0.00120 0.00000 -0.00090 0.00000 0.00003 41 4YY 0.00425 0.00000 0.00138 0.00000 -0.00005 42 4ZZ -0.00094 0.00000 -0.00112 0.00000 0.00000 43 4XY 0.00000 0.00114 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 0.00118 0.00000 46 4 C 1S -0.00004 -0.00003 0.00002 -0.00002 0.00000 47 2S -0.00017 -0.00011 -0.00160 0.00013 0.00000 48 2PX -0.00059 -0.00003 -0.00097 -0.00009 0.00000 49 2PY -0.00337 0.00000 -0.00428 -0.00018 0.00000 50 2PZ -0.00055 -0.00010 -0.00019 0.00024 0.00000 51 3S 0.00209 0.00101 -0.00413 -0.00083 0.00003 52 3PX -0.00067 0.00044 0.00111 -0.00043 0.00000 53 3PY 0.00590 0.00235 0.00295 -0.00031 -0.00003 54 3PZ -0.00168 -0.00059 0.00033 0.00073 0.00002 55 4XX -0.00011 -0.00012 -0.00044 0.00008 0.00000 56 4YY 0.00025 0.00006 0.00055 -0.00005 0.00000 57 4ZZ -0.00010 0.00006 -0.00002 -0.00002 0.00000 58 4XY -0.00016 0.00000 -0.00028 0.00002 0.00000 59 4XZ -0.00002 0.00000 -0.00001 0.00000 0.00000 60 4YZ -0.00010 0.00009 -0.00007 0.00005 0.00000 61 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 62 2S 0.00019 -0.00045 0.00008 0.00000 0.00000 63 2PX -0.00009 0.00026 0.00028 -0.00005 0.00000 64 2PY -0.00014 -0.00021 -0.00009 -0.00015 0.00000 65 2PZ 0.00010 -0.00064 -0.00015 0.00018 0.00000 66 3S 0.00508 -0.00340 0.00268 0.00004 -0.00003 67 3PX -0.00192 0.00053 0.00066 -0.00038 -0.00001 68 3PY 0.00245 0.00013 0.00002 -0.00039 -0.00002 69 3PZ -0.00041 -0.00245 -0.00080 0.00022 0.00001 70 4XX 0.00000 -0.00001 -0.00002 0.00003 0.00000 71 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 72 4ZZ -0.00001 0.00003 0.00000 -0.00001 0.00000 73 4XY -0.00005 -0.00003 0.00001 -0.00003 0.00000 74 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 75 4YZ -0.00002 -0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00012 0.00014 0.00000 0.00005 0.00000 77 2S -0.00277 -0.00282 0.00001 -0.00098 0.00000 78 2PX -0.00533 -0.00305 0.00006 -0.00217 0.00001 79 2PY -0.00003 -0.00002 -0.00033 -0.00001 0.00000 80 2PZ -0.00217 -0.00330 0.00002 -0.00026 0.00002 81 3S -0.02289 -0.01182 -0.00002 -0.00362 0.00005 82 3PX -0.01093 -0.00290 0.00010 -0.00347 0.00004 83 3PY -0.00001 -0.00013 -0.00259 -0.00005 0.00000 84 3PZ -0.00267 -0.00558 0.00003 0.00004 0.00017 85 4XX 0.00015 0.00009 0.00000 0.00023 0.00000 86 4YY 0.00000 -0.00011 0.00000 -0.00004 0.00000 87 4ZZ 0.00004 0.00024 0.00000 -0.00003 0.00000 88 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 89 4XZ 0.00002 0.00012 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 91 7 H 1S 0.04489 0.00948 0.00981 0.02974 -0.00078 92 2S 0.00299 0.00938 0.00826 0.02859 -0.00055 93 8 H 1S -0.00319 -0.00004 -0.00297 -0.00079 0.00000 94 2S -0.00518 -0.00092 -0.00469 -0.00235 0.00016 95 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 96 2S -0.00040 -0.00007 -0.00006 -0.00016 0.00000 97 10 H 1S 0.00008 0.00015 0.00002 0.00006 0.00000 98 2S 0.00239 0.00252 0.00011 0.00098 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00003 0.00000 0.00000 101 2PX 0.00004 0.00000 0.00014 0.00000 0.00000 102 2PY 0.00006 0.00000 0.00013 0.00000 0.00000 103 2PZ 0.00001 -0.00001 0.00003 -0.00001 0.00000 104 3S 0.00008 0.00002 0.00035 -0.00002 0.00000 105 3PX 0.00054 0.00000 0.00151 -0.00003 0.00000 106 3PY 0.00065 0.00004 0.00112 0.00005 0.00000 107 3PZ 0.00019 -0.00011 0.00030 -0.00010 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00001 -0.00004 0.00001 -0.00002 0.00000 115 2S -0.00071 0.00028 0.00041 0.00007 0.00000 116 2PX -0.00467 -0.00023 0.00146 -0.00096 0.00000 117 2PY -0.00287 -0.00242 0.00104 -0.00095 0.00000 118 2PZ -0.00119 -0.00060 0.00035 -0.00043 0.00000 119 3S -0.00059 0.00309 -0.00252 0.00095 0.00001 120 3PX -0.02240 -0.00013 0.00361 -0.00348 -0.00004 121 3PY -0.00976 -0.00599 0.00141 -0.00220 -0.00003 122 3PZ -0.00578 -0.00256 0.00110 -0.00259 0.00005 123 4XX 0.00006 -0.00002 0.00006 0.00003 0.00000 124 4YY -0.00041 -0.00034 0.00025 -0.00014 0.00000 125 4ZZ 0.00010 0.00004 -0.00005 -0.00001 0.00000 126 4XY -0.00028 0.00000 0.00021 -0.00004 0.00000 127 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ -0.00005 0.00002 0.00004 -0.00005 0.00000 129 13 C 1S 0.00002 0.00003 0.00000 0.00007 0.00000 130 2S -0.00057 -0.00079 0.00013 -0.00137 0.00000 131 2PX -0.00022 -0.00010 0.00006 -0.00057 0.00000 132 2PY 0.00041 -0.00015 -0.00020 0.00034 0.00000 133 2PZ -0.00091 -0.00143 0.00024 -0.00161 0.00000 134 3S -0.00191 -0.00153 -0.00015 -0.00247 0.00001 135 3PX -0.00068 0.00001 0.00042 -0.00026 0.00000 136 3PY 0.00083 -0.00025 -0.00066 0.00018 -0.00001 137 3PZ 0.00015 0.00024 -0.00032 0.00159 -0.00007 138 4XX 0.00002 0.00000 -0.00001 -0.00002 0.00000 139 4YY -0.00003 -0.00005 0.00000 -0.00011 0.00000 140 4ZZ 0.00003 0.00012 -0.00002 0.00019 0.00000 141 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 142 4XZ 0.00005 0.00004 -0.00001 0.00016 0.00000 143 4YZ 0.00002 0.00003 -0.00001 0.00007 0.00000 144 14 H 1S -0.00016 -0.00005 0.00004 -0.00068 0.00000 145 2S -0.00036 -0.00014 -0.00010 -0.00240 -0.00001 146 15 H 1S 0.00001 0.00004 0.00000 0.00006 0.00000 147 2S 0.00047 0.00097 -0.00009 0.00166 0.00000 148 16 C 1S 0.00001 0.00003 0.00001 0.00002 0.00000 149 2S -0.00051 -0.00077 -0.00037 -0.00074 0.00000 150 2PX -0.00037 -0.00034 -0.00021 -0.00099 0.00000 151 2PY -0.00069 -0.00060 -0.00032 -0.00049 0.00000 152 2PZ 0.00024 -0.00060 -0.00004 -0.00008 0.00000 153 3S -0.00253 -0.00275 -0.00006 -0.00288 0.00001 154 3PX -0.00112 -0.00151 -0.00107 -0.00483 -0.00001 155 3PY -0.00153 -0.00120 0.00088 -0.00107 0.00002 156 3PZ 0.00124 -0.00198 0.00004 -0.00017 -0.00001 157 4XX 0.00006 0.00010 -0.00006 0.00013 0.00000 158 4YY 0.00000 -0.00005 0.00005 -0.00005 0.00000 159 4ZZ -0.00001 -0.00001 -0.00001 -0.00001 0.00000 160 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 161 4XZ 0.00002 0.00005 -0.00002 0.00003 0.00000 162 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 163 17 H 1S 0.00001 0.00000 0.00003 -0.00001 0.00000 164 2S 0.00031 0.00001 0.00096 0.00001 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S -0.00004 -0.00018 0.00000 -0.00002 0.00000 167 2PX -0.00043 -0.00189 0.00025 -0.00037 0.00000 168 2PY -0.00010 -0.00009 0.00001 -0.00004 0.00000 169 2PZ -0.00012 -0.00040 0.00009 0.00020 0.00000 170 3S -0.00014 -0.00120 -0.00063 -0.00030 0.00000 171 3PX -0.00280 -0.00823 0.00085 -0.00209 0.00008 172 3PY -0.00053 -0.00106 -0.00001 -0.00026 0.00000 173 3PZ -0.00076 -0.00194 0.00045 0.00149 0.00002 174 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 175 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 176 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 177 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00006 -0.00009 -0.00001 0.00000 0.00000 182 20 C 1S 0.00014 0.00005 0.00003 0.00002 0.00000 183 2S 0.00024 -0.00060 -0.00054 0.00112 0.00002 184 2PX 0.00128 0.00479 -0.00010 0.00941 0.00001 185 2PY 0.00037 0.00029 0.00052 0.00039 0.00001 186 2PZ -0.00018 0.00881 0.00047 0.00292 0.00007 187 3S -0.00098 -0.00125 -0.00129 0.00147 0.00025 188 3PX 0.00068 0.00579 0.00022 0.01786 0.00018 189 3PY -0.00068 -0.00056 0.00207 -0.00080 0.00002 190 3PZ -0.00350 0.01480 0.00071 0.00177 0.00031 191 4XX 0.00036 0.00028 0.00009 0.00040 0.00000 192 4YY -0.00026 -0.00037 -0.00001 -0.00028 0.00000 193 4ZZ 0.00002 0.00042 -0.00001 0.00012 0.00000 194 4XY 0.00001 0.00001 0.00002 0.00003 0.00000 195 4XZ 0.00022 0.00024 0.00004 0.00014 -0.00001 196 4YZ -0.00001 0.00003 0.00000 0.00000 0.00000 197 21 H 1S -0.00039 -0.00058 -0.00006 -0.00054 0.00000 198 2S -0.00544 -0.00309 -0.00042 -0.00520 -0.00002 199 22 C 1S 0.00000 0.00007 0.00000 0.00000 0.00000 200 2S -0.00028 -0.00075 0.00000 -0.00013 0.00000 201 2PX -0.00140 -0.00011 0.00000 -0.00036 0.00002 202 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 203 2PZ -0.00032 -0.00007 0.00000 -0.00009 0.00000 204 3S 0.00119 0.00232 0.00000 0.00085 0.00001 205 3PX -0.00571 0.00027 0.00001 -0.00022 0.00031 206 3PY 0.00000 -0.00001 0.00024 0.00000 0.00000 207 3PZ -0.00170 -0.00090 0.00000 0.00057 0.00009 208 4XX 0.00003 0.00031 0.00000 0.00010 0.00000 209 4YY -0.00002 -0.00006 0.00000 -0.00001 0.00000 210 4ZZ 0.00001 -0.00013 0.00000 -0.00002 0.00000 211 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 212 4XZ 0.00001 0.00006 0.00000 -0.00001 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00020 -0.00002 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00091 27 4ZZ -0.00006 0.00083 28 4XY 0.00000 0.00000 0.00099 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 31 3 C 1S -0.00024 0.00000 0.00000 0.00000 0.00000 32 2S 0.00319 -0.00042 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00193 0.00000 0.00000 34 2PY 0.00242 -0.00117 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00204 36 3S 0.00425 -0.00094 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00114 0.00000 0.00000 38 3PY 0.00138 -0.00112 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00118 40 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00012 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 -0.00020 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 49 2PY 0.00001 0.00000 0.00003 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S -0.00002 0.00005 0.00009 0.00000 0.00005 52 3PX 0.00000 0.00004 0.00000 0.00000 0.00003 53 3PY 0.00003 -0.00008 0.00009 -0.00001 0.00002 54 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00001 -0.00004 0.00000 -0.00002 67 3PX -0.00001 0.00002 -0.00002 0.00001 -0.00002 68 3PY 0.00001 0.00000 0.00001 -0.00001 0.00001 69 3PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00002 0.00000 0.00003 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S 0.00000 0.00013 0.00000 0.00002 0.00000 82 3PX -0.00010 0.00025 0.00000 0.00010 0.00000 83 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 84 3PZ -0.00005 0.00000 0.00000 0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00080 0.00196 0.00079 0.00138 0.00254 92 2S -0.00116 0.00252 0.00018 0.00020 0.00048 93 8 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 94 2S -0.00009 0.00007 0.00010 0.00000 0.00025 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00007 -0.00001 -0.00002 0.00000 0.00001 120 3PX 0.00030 0.00003 -0.00002 0.00000 0.00004 121 3PY 0.00033 -0.00005 0.00016 -0.00005 0.00004 122 3PZ 0.00004 -0.00001 0.00005 0.00002 0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 134 3S -0.00002 0.00005 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00003 0.00000 0.00000 -0.00001 137 3PZ -0.00002 0.00014 0.00001 0.00002 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00001 -0.00001 0.00000 0.00001 154 3PX 0.00000 -0.00001 0.00005 -0.00003 0.00009 155 3PY 0.00002 -0.00002 -0.00001 0.00002 -0.00001 156 3PZ 0.00000 -0.00001 0.00007 -0.00001 0.00002 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00001 -0.00001 0.00000 171 3PX -0.00001 -0.00003 0.00001 -0.00001 0.00000 172 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00001 0.00005 0.00001 184 2PX -0.00001 0.00006 0.00002 0.00011 0.00002 185 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 186 2PZ -0.00001 -0.00001 0.00001 0.00005 0.00001 187 3S -0.00006 -0.00008 0.00002 0.00020 0.00004 188 3PX -0.00015 0.00031 0.00005 0.00020 0.00010 189 3PY 0.00000 -0.00002 0.00001 0.00002 0.00000 190 3PZ -0.00009 0.00002 0.00004 0.00008 0.00002 191 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00005 -0.00002 0.00002 -0.00001 0.00001 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00001 0.00000 0.00000 0.00000 205 3PX -0.00005 -0.00001 0.00000 0.00005 0.00000 206 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 207 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05570 32 2S -0.01298 0.31848 33 2PX 0.00000 0.00000 0.36792 34 2PY 0.00000 0.00000 0.00000 0.42070 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37980 36 3S -0.04328 0.27774 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11492 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07352 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11624 40 4XX -0.00106 -0.00669 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00140 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00397 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 -0.00029 -0.00095 -0.00044 -0.00039 47 2S -0.00030 0.00764 0.01776 0.00871 0.00731 48 2PX -0.00096 0.01695 0.01474 0.01683 0.01832 49 2PY -0.00040 0.00625 0.01621 0.00096 0.00560 50 2PZ -0.00034 0.00584 0.01808 0.00523 -0.00004 51 3S 0.00070 0.00185 0.01814 0.00737 0.00700 52 3PX 0.00069 0.00078 -0.00001 0.00242 0.00399 53 3PY 0.00068 0.00064 0.00682 0.00261 0.00203 54 3PZ 0.00029 -0.00087 0.00427 0.00047 0.00266 55 4XX -0.00005 0.00081 -0.00088 0.00125 0.00086 56 4YY 0.00001 -0.00028 -0.00017 -0.00037 -0.00023 57 4ZZ 0.00000 -0.00007 -0.00006 0.00013 -0.00015 58 4XY -0.00010 0.00143 0.00117 0.00016 0.00140 59 4XZ -0.00004 0.00061 0.00029 0.00061 -0.00005 60 4YZ -0.00004 0.00065 0.00154 0.00007 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00006 -0.00019 0.00000 -0.00009 63 2PX 0.00000 -0.00018 -0.00031 0.00000 -0.00028 64 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 65 2PZ 0.00000 -0.00009 -0.00032 0.00000 -0.00005 66 3S 0.00008 -0.00231 -0.00477 0.00002 -0.00220 67 3PX 0.00008 -0.00192 -0.00208 0.00002 -0.00270 68 3PY 0.00000 -0.00002 -0.00007 -0.00038 -0.00003 69 3PZ 0.00003 -0.00082 -0.00275 0.00000 -0.00015 70 4XX 0.00000 0.00001 0.00002 0.00000 0.00003 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00003 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2PX 0.00000 -0.00001 0.00000 -0.00001 -0.00002 79 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00003 -0.00001 0.00001 81 3S 0.00001 0.00005 -0.00058 -0.00009 0.00006 82 3PX 0.00003 -0.00042 0.00017 -0.00011 -0.00029 83 3PY 0.00001 0.00005 0.00015 -0.00007 -0.00005 84 3PZ 0.00001 -0.00012 -0.00079 -0.00021 0.00022 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00003 -0.00052 -0.00008 92 2S 0.00020 -0.00288 -0.00061 -0.00607 -0.00104 93 8 H 1S -0.00206 0.03267 0.01951 0.02495 0.05558 94 2S -0.00110 0.01289 0.01236 0.01318 0.03318 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00010 0.00027 0.00002 0.00012 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 -0.00001 -0.00005 0.00000 101 2PX 0.00000 -0.00005 -0.00004 -0.00015 -0.00004 102 2PY 0.00000 -0.00003 -0.00007 -0.00012 -0.00002 103 2PZ 0.00000 -0.00002 -0.00004 -0.00004 0.00000 104 3S 0.00002 -0.00015 0.00019 -0.00205 0.00009 105 3PX 0.00007 -0.00163 -0.00043 -0.00320 -0.00088 106 3PY 0.00004 -0.00063 -0.00077 -0.00226 -0.00007 107 3PZ 0.00002 -0.00062 -0.00089 -0.00080 -0.00016 108 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 109 4YY 0.00000 -0.00001 0.00000 0.00002 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00002 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 121 3PY 0.00000 0.00001 0.00000 0.00005 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 131 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 132 2PY 0.00000 0.00000 0.00001 0.00000 -0.00001 133 2PZ 0.00000 -0.00003 -0.00005 -0.00001 -0.00011 134 3S 0.00002 -0.00045 -0.00026 -0.00021 -0.00080 135 3PX 0.00001 -0.00013 0.00000 0.00023 0.00012 136 3PY 0.00000 -0.00008 0.00014 -0.00002 -0.00033 137 3PZ 0.00003 -0.00031 0.00049 -0.00026 0.00038 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 145 2S 0.00000 -0.00011 -0.00002 -0.00006 -0.00078 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00002 0.00007 0.00000 0.00013 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00015 0.00011 -0.00001 0.00016 150 2PX 0.00000 0.00009 0.00195 0.00012 0.00183 151 2PY 0.00000 -0.00001 0.00010 -0.00003 0.00006 152 2PZ 0.00000 0.00012 0.00165 0.00009 0.00130 153 3S 0.00017 -0.00093 -0.00022 -0.00024 0.00109 154 3PX 0.00005 -0.00075 0.00504 0.00061 0.00833 155 3PY 0.00003 0.00011 -0.00031 0.00084 -0.00021 156 3PZ 0.00007 -0.00018 0.00686 0.00028 0.00254 157 4XX 0.00000 0.00003 0.00003 0.00001 0.00008 158 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 159 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 161 4XZ 0.00000 0.00005 0.00014 0.00002 0.00007 162 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 163 17 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00001 164 2S 0.00002 -0.00026 -0.00062 -0.00070 -0.00103 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 167 2PX 0.00000 -0.00003 -0.00007 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 170 3S -0.00001 -0.00006 0.00051 0.00000 0.00014 171 3PX 0.00003 -0.00113 -0.00031 0.00000 -0.00002 172 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 173 3PZ 0.00001 -0.00020 -0.00033 0.00000 0.00008 174 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00001 0.00006 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00002 0.00000 -0.00001 184 2PX 0.00000 0.00000 -0.00002 -0.00002 -0.00002 185 2PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 186 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 187 3S 0.00000 -0.00010 -0.00037 0.00010 -0.00048 188 3PX 0.00001 -0.00013 -0.00065 -0.00079 -0.00108 189 3PY -0.00001 -0.00004 -0.00026 0.00053 -0.00021 190 3PZ 0.00000 -0.00007 -0.00037 -0.00040 -0.00009 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00001 -0.00001 0.00008 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 204 3S 0.00000 0.00002 -0.00025 -0.00008 -0.00003 205 3PX 0.00002 -0.00036 -0.00221 -0.00004 -0.00037 206 3PY 0.00000 -0.00002 -0.00035 -0.00002 -0.00002 207 3PZ 0.00000 -0.00008 -0.00048 0.00006 0.00013 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 36 37 38 39 40 36 3S 0.55075 37 3PX 0.00000 0.12663 38 3PY 0.00000 0.00000 0.06783 39 3PZ 0.00000 0.00000 0.00000 0.13017 40 4XX -0.00521 0.00000 0.00000 0.00000 0.00095 41 4YY -0.00388 0.00000 0.00000 0.00000 -0.00007 42 4ZZ -0.00231 0.00000 0.00000 0.00000 0.00007 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 0.00105 -0.00003 -0.00095 0.00021 -0.00004 47 2S -0.00078 0.00664 0.00697 0.00125 0.00095 48 2PX 0.02627 0.00133 0.01031 0.00941 -0.00034 49 2PY 0.01340 0.01072 0.00177 0.00477 0.00079 50 2PZ 0.00962 0.01189 0.00289 -0.00050 0.00058 51 3S -0.02522 0.00893 0.00480 0.00046 0.00154 52 3PX -0.00638 0.00087 0.00273 0.00158 -0.00033 53 3PY -0.00974 0.00242 0.00198 -0.00091 0.00037 54 3PZ -0.00174 0.00422 -0.00027 0.00297 0.00060 55 4XX 0.00376 -0.00081 0.00036 0.00165 -0.00001 56 4YY -0.00170 -0.00007 -0.00034 -0.00063 -0.00005 57 4ZZ 0.00025 0.00085 -0.00023 -0.00043 -0.00002 58 4XY 0.00182 0.00006 0.00003 0.00045 -0.00001 59 4XZ 0.00027 0.00002 0.00006 0.00017 0.00000 60 4YZ 0.00071 0.00050 0.00003 0.00012 -0.00004 61 5 C 1S 0.00012 0.00014 0.00000 0.00005 0.00000 62 2S -0.00277 -0.00282 0.00001 -0.00098 0.00000 63 2PX -0.00533 -0.00305 0.00006 -0.00217 0.00001 64 2PY -0.00003 -0.00002 -0.00033 -0.00001 0.00000 65 2PZ -0.00217 -0.00330 0.00002 -0.00026 0.00002 66 3S -0.02289 -0.01182 -0.00002 -0.00362 0.00005 67 3PX -0.01093 -0.00290 0.00010 -0.00347 0.00004 68 3PY -0.00001 -0.00013 -0.00259 -0.00005 0.00000 69 3PZ -0.00267 -0.00558 0.00003 0.00004 0.00017 70 4XX 0.00015 0.00009 0.00000 0.00023 0.00000 71 4YY 0.00000 -0.00011 0.00000 -0.00004 0.00000 72 4ZZ 0.00004 0.00024 0.00000 -0.00003 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00002 0.00012 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 76 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 77 2S 0.00019 -0.00045 0.00008 0.00000 0.00000 78 2PX -0.00009 0.00026 0.00028 -0.00005 0.00000 79 2PY -0.00014 -0.00021 -0.00009 -0.00015 0.00000 80 2PZ 0.00010 -0.00064 -0.00015 0.00018 0.00000 81 3S 0.00508 -0.00340 0.00268 0.00004 -0.00003 82 3PX -0.00192 0.00053 0.00066 -0.00038 -0.00001 83 3PY 0.00245 0.00013 0.00002 -0.00039 -0.00002 84 3PZ -0.00041 -0.00245 -0.00080 0.00022 0.00001 85 4XX 0.00000 -0.00001 -0.00002 0.00003 0.00000 86 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 87 4ZZ -0.00001 0.00003 0.00000 -0.00001 0.00000 88 4XY -0.00005 -0.00003 0.00001 -0.00003 0.00000 89 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00002 -0.00003 0.00000 -0.00001 0.00000 91 7 H 1S -0.00320 -0.00004 -0.00297 -0.00079 0.00000 92 2S -0.00518 -0.00092 -0.00469 -0.00235 0.00016 93 8 H 1S 0.04489 0.00949 0.00982 0.02974 -0.00078 94 2S 0.00299 0.00938 0.00826 0.02859 -0.00055 95 9 H 1S 0.00008 0.00015 0.00002 0.00006 0.00000 96 2S 0.00239 0.00252 0.00011 0.00098 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S -0.00040 -0.00007 -0.00006 -0.00016 0.00000 99 11 O 1S 0.00001 -0.00004 0.00001 -0.00002 0.00000 100 2S -0.00071 0.00028 0.00041 0.00007 0.00000 101 2PX -0.00467 -0.00023 0.00146 -0.00096 0.00000 102 2PY -0.00287 -0.00242 0.00104 -0.00095 0.00000 103 2PZ -0.00119 -0.00060 0.00035 -0.00043 0.00000 104 3S -0.00059 0.00309 -0.00252 0.00095 0.00001 105 3PX -0.02240 -0.00013 0.00361 -0.00348 -0.00004 106 3PY -0.00975 -0.00599 0.00141 -0.00220 -0.00003 107 3PZ -0.00578 -0.00256 0.00110 -0.00259 0.00005 108 4XX 0.00006 -0.00002 0.00006 0.00003 0.00000 109 4YY -0.00041 -0.00034 0.00025 -0.00014 0.00000 110 4ZZ 0.00010 0.00004 -0.00005 -0.00001 0.00000 111 4XY -0.00028 0.00000 0.00021 -0.00004 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00005 0.00002 0.00004 -0.00005 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 0.00003 0.00000 0.00000 116 2PX 0.00004 0.00000 0.00014 0.00000 0.00000 117 2PY 0.00006 0.00000 0.00013 0.00000 0.00000 118 2PZ 0.00001 -0.00001 0.00003 -0.00001 0.00000 119 3S 0.00008 0.00002 0.00035 -0.00002 0.00000 120 3PX 0.00054 0.00000 0.00151 -0.00003 0.00000 121 3PY 0.00065 0.00004 0.00112 0.00005 0.00000 122 3PZ 0.00019 -0.00011 0.00030 -0.00010 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00002 0.00003 0.00000 0.00007 0.00000 130 2S -0.00057 -0.00079 0.00013 -0.00137 0.00000 131 2PX -0.00022 -0.00010 0.00006 -0.00057 0.00000 132 2PY 0.00041 -0.00015 -0.00020 0.00034 0.00000 133 2PZ -0.00091 -0.00143 0.00024 -0.00161 0.00000 134 3S -0.00190 -0.00153 -0.00015 -0.00247 0.00001 135 3PX -0.00068 0.00001 0.00041 -0.00027 0.00000 136 3PY 0.00083 -0.00025 -0.00066 0.00018 -0.00001 137 3PZ 0.00015 0.00024 -0.00032 0.00159 -0.00007 138 4XX 0.00002 0.00000 -0.00001 -0.00002 0.00000 139 4YY -0.00003 -0.00005 0.00000 -0.00011 0.00000 140 4ZZ 0.00003 0.00012 -0.00002 0.00019 0.00000 141 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 142 4XZ 0.00005 0.00004 -0.00001 0.00016 0.00000 143 4YZ 0.00002 0.00003 -0.00001 0.00007 0.00000 144 14 H 1S -0.00016 -0.00005 0.00004 -0.00068 0.00000 145 2S -0.00036 -0.00014 -0.00010 -0.00240 -0.00001 146 15 H 1S 0.00001 0.00004 0.00000 0.00006 0.00000 147 2S 0.00047 0.00097 -0.00009 0.00166 0.00000 148 16 C 1S 0.00014 0.00005 0.00003 0.00002 0.00000 149 2S 0.00024 -0.00060 -0.00054 0.00111 0.00002 150 2PX 0.00128 0.00479 -0.00010 0.00941 0.00001 151 2PY 0.00037 0.00029 0.00052 0.00039 0.00001 152 2PZ -0.00018 0.00881 0.00047 0.00292 0.00007 153 3S -0.00098 -0.00125 -0.00129 0.00147 0.00025 154 3PX 0.00067 0.00579 0.00022 0.01787 0.00018 155 3PY -0.00069 -0.00056 0.00207 -0.00080 0.00002 156 3PZ -0.00350 0.01480 0.00071 0.00177 0.00031 157 4XX 0.00036 0.00028 0.00009 0.00040 0.00000 158 4YY -0.00026 -0.00037 -0.00001 -0.00028 0.00000 159 4ZZ 0.00002 0.00042 -0.00001 0.00012 0.00000 160 4XY 0.00001 0.00001 0.00002 0.00003 0.00000 161 4XZ 0.00022 0.00024 0.00004 0.00014 -0.00001 162 4YZ -0.00001 0.00003 0.00000 0.00000 0.00000 163 17 H 1S -0.00039 -0.00058 -0.00006 -0.00054 0.00000 164 2S -0.00544 -0.00309 -0.00042 -0.00520 -0.00002 165 18 C 1S 0.00000 0.00007 0.00000 0.00000 0.00000 166 2S -0.00028 -0.00075 0.00000 -0.00013 0.00000 167 2PX -0.00140 -0.00011 0.00000 -0.00036 0.00002 168 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 169 2PZ -0.00032 -0.00007 0.00000 -0.00009 0.00000 170 3S 0.00119 0.00232 0.00000 0.00085 0.00001 171 3PX -0.00571 0.00027 0.00001 -0.00022 0.00031 172 3PY 0.00000 -0.00001 0.00024 0.00000 0.00000 173 3PZ -0.00170 -0.00090 0.00000 0.00057 0.00009 174 4XX 0.00003 0.00031 0.00000 0.00010 0.00000 175 4YY -0.00002 -0.00006 0.00000 -0.00001 0.00000 176 4ZZ 0.00001 -0.00013 0.00000 -0.00002 0.00000 177 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 178 4XZ 0.00001 0.00006 0.00000 -0.00001 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00020 -0.00002 0.00000 0.00000 182 20 C 1S 0.00001 0.00003 0.00001 0.00002 0.00000 183 2S -0.00051 -0.00077 -0.00037 -0.00074 0.00000 184 2PX -0.00037 -0.00034 -0.00021 -0.00099 0.00000 185 2PY -0.00069 -0.00060 -0.00032 -0.00049 0.00000 186 2PZ 0.00024 -0.00060 -0.00004 -0.00008 0.00000 187 3S -0.00253 -0.00275 -0.00006 -0.00288 0.00001 188 3PX -0.00112 -0.00151 -0.00107 -0.00484 -0.00001 189 3PY -0.00153 -0.00120 0.00088 -0.00107 0.00002 190 3PZ 0.00124 -0.00198 0.00004 -0.00017 -0.00001 191 4XX 0.00006 0.00010 -0.00006 0.00013 0.00000 192 4YY 0.00000 -0.00005 0.00005 -0.00005 0.00000 193 4ZZ -0.00001 -0.00001 -0.00001 -0.00001 0.00000 194 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 195 4XZ 0.00002 0.00005 -0.00002 0.00003 0.00000 196 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 197 21 H 1S 0.00001 0.00000 0.00003 -0.00001 0.00000 198 2S 0.00031 0.00001 0.00096 0.00001 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S -0.00004 -0.00018 0.00000 -0.00002 0.00000 201 2PX -0.00043 -0.00189 0.00025 -0.00037 0.00000 202 2PY -0.00010 -0.00009 0.00001 -0.00004 0.00000 203 2PZ -0.00012 -0.00040 0.00009 0.00020 0.00000 204 3S -0.00014 -0.00120 -0.00063 -0.00030 0.00000 205 3PX -0.00280 -0.00823 0.00085 -0.00209 0.00008 206 3PY -0.00053 -0.00106 -0.00001 -0.00026 0.00000 207 3PZ -0.00076 -0.00194 0.00045 0.00149 0.00002 208 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 209 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 210 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 211 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00006 -0.00009 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00091 42 4ZZ -0.00005 0.00083 43 4XY 0.00000 0.00000 0.00099 44 4XZ 0.00000 0.00000 0.00000 0.00067 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 4 C 1S 0.00000 0.00000 -0.00007 -0.00004 -0.00003 47 2S -0.00028 -0.00013 0.00107 0.00070 0.00042 48 2PX -0.00029 -0.00025 0.00086 0.00043 0.00083 49 2PY -0.00028 -0.00016 0.00001 0.00074 0.00001 50 2PZ -0.00009 -0.00011 0.00074 -0.00001 0.00000 51 3S -0.00061 -0.00023 0.00041 0.00022 0.00025 52 3PX 0.00015 0.00028 0.00002 0.00001 0.00014 53 3PY 0.00012 -0.00043 -0.00008 0.00003 -0.00007 54 3PZ -0.00006 -0.00030 0.00009 0.00007 0.00004 55 4XX -0.00009 0.00002 -0.00002 0.00001 -0.00006 56 4YY 0.00002 -0.00002 0.00000 -0.00005 0.00000 57 4ZZ -0.00002 0.00001 -0.00007 0.00000 0.00000 58 4XY -0.00001 -0.00006 0.00003 0.00000 0.00001 59 4XZ -0.00004 0.00000 -0.00001 0.00001 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00003 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 3S 0.00000 0.00013 0.00000 0.00002 0.00000 67 3PX -0.00010 0.00025 0.00000 0.00010 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 69 3PZ -0.00005 0.00000 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 -0.00004 0.00000 -0.00002 82 3PX -0.00001 0.00002 -0.00002 0.00001 -0.00002 83 3PY 0.00001 0.00000 0.00001 -0.00001 0.00001 84 3PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 92 2S -0.00009 0.00007 0.00010 0.00000 0.00025 93 8 H 1S -0.00080 0.00196 0.00079 0.00138 0.00254 94 2S -0.00116 0.00252 0.00019 0.00020 0.00048 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00007 -0.00001 -0.00002 0.00000 0.00001 105 3PX 0.00030 0.00003 -0.00002 0.00000 0.00004 106 3PY 0.00033 -0.00005 0.00016 -0.00005 0.00004 107 3PZ 0.00004 -0.00001 0.00005 0.00002 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 134 3S -0.00002 0.00005 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00003 0.00000 0.00000 -0.00001 137 3PZ -0.00002 0.00014 0.00001 0.00002 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00001 0.00005 0.00001 150 2PX -0.00001 0.00006 0.00002 0.00011 0.00002 151 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 152 2PZ -0.00001 -0.00001 0.00001 0.00005 0.00001 153 3S -0.00006 -0.00008 0.00002 0.00020 0.00004 154 3PX -0.00015 0.00031 0.00005 0.00020 0.00010 155 3PY 0.00000 -0.00002 0.00001 0.00002 0.00000 156 3PZ -0.00009 0.00002 0.00004 0.00008 0.00002 157 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00005 -0.00002 0.00002 -0.00001 0.00001 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00001 0.00000 0.00000 0.00000 171 3PX -0.00005 -0.00001 0.00000 0.00005 0.00000 172 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 173 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00001 -0.00001 0.00000 0.00001 188 3PX 0.00000 -0.00001 0.00005 -0.00003 0.00009 189 3PY 0.00002 -0.00002 -0.00001 0.00002 -0.00001 190 3PZ 0.00000 -0.00001 0.00007 -0.00001 0.00002 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00001 -0.00001 0.00000 205 3PX -0.00001 -0.00003 0.00001 -0.00001 0.00000 206 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05381 47 2S -0.01557 0.35855 48 2PX 0.00000 0.00000 0.37724 49 2PY 0.00000 0.00000 0.00000 0.42605 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32858 51 3S -0.02761 0.20695 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.04912 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00339 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07014 55 4XX -0.00100 -0.00848 0.00000 0.00000 0.00000 56 4YY -0.00121 -0.00258 0.00000 0.00000 0.00000 57 4ZZ -0.00087 -0.01095 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00026 -0.00074 -0.00042 -0.00046 62 2S -0.00028 0.00696 0.01363 0.00696 0.00858 63 2PX -0.00076 0.01438 0.00912 0.01359 0.01904 64 2PY -0.00045 0.00897 0.01374 0.00173 0.00898 65 2PZ -0.00046 0.00861 0.01859 0.00891 0.00070 66 3S 0.00103 -0.00201 0.02005 0.01407 0.01070 67 3PX 0.00037 0.00303 -0.00063 0.01020 0.01032 68 3PY -0.00110 0.00723 0.00994 0.00167 0.00653 69 3PZ 0.00011 0.00221 0.01012 0.00634 -0.00047 70 4XX -0.00003 0.00056 -0.00045 0.00054 0.00041 71 4YY 0.00000 -0.00022 -0.00012 -0.00032 -0.00008 72 4ZZ -0.00001 0.00015 0.00012 0.00005 -0.00020 73 4XY -0.00006 0.00095 0.00057 0.00006 0.00092 74 4XZ -0.00005 0.00075 0.00023 0.00084 0.00000 75 4YZ -0.00004 0.00059 0.00091 0.00003 0.00007 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 -0.00006 -0.00017 -0.00004 78 2PX 0.00000 -0.00003 -0.00003 -0.00007 0.00001 79 2PY 0.00000 -0.00025 -0.00015 -0.00045 -0.00012 80 2PZ 0.00000 -0.00002 0.00001 -0.00002 -0.00001 81 3S -0.00007 0.00003 -0.00028 -0.00416 0.00007 82 3PX -0.00004 0.00011 0.00002 -0.00048 0.00000 83 3PY 0.00000 -0.00145 -0.00029 -0.00419 -0.00004 84 3PZ -0.00002 -0.00006 -0.00007 -0.00013 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00001 0.00003 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00013 0.00012 0.00005 93 8 H 1S 0.00000 -0.00017 -0.00043 -0.00002 -0.00020 94 2S 0.00025 -0.00376 -0.00566 0.00009 -0.00303 95 9 H 1S 0.00000 -0.00015 -0.00040 -0.00002 -0.00023 96 2S 0.00025 -0.00356 -0.00611 0.00010 -0.00341 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00013 0.00016 0.00008 99 11 O 1S 0.00000 -0.00026 -0.00001 -0.00198 -0.00001 100 2S -0.00015 0.00379 0.00021 0.02886 0.00019 101 2PX -0.00002 0.00032 0.01235 0.00175 -0.00024 102 2PY -0.00178 0.04272 0.00169 0.10299 0.00136 103 2PZ -0.00001 0.00021 -0.00024 0.00131 0.01971 104 3S -0.00083 -0.01267 -0.00005 0.00881 -0.00016 105 3PX -0.00006 0.00042 0.02139 0.00151 -0.00027 106 3PY -0.00832 0.06356 0.00139 0.05541 0.00116 107 3PZ -0.00004 0.00030 -0.00027 0.00119 0.03787 108 4XX 0.00001 -0.00068 0.00002 -0.00094 0.00000 109 4YY -0.00082 0.00785 0.00032 0.00968 0.00026 110 4ZZ 0.00001 -0.00066 -0.00001 -0.00086 0.00001 111 4XY -0.00002 0.00010 0.00380 0.00028 -0.00002 112 4XZ 0.00000 0.00000 0.00002 0.00001 0.00004 113 4YZ -0.00001 0.00006 -0.00002 0.00019 0.00454 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00002 -0.00003 0.00004 -0.00006 135 3PX 0.00000 -0.00014 -0.00028 -0.00011 -0.00018 136 3PY 0.00000 -0.00007 -0.00016 0.00000 0.00007 137 3PZ 0.00000 -0.00003 0.00005 -0.00001 0.00004 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 -0.00014 0.00010 -0.00007 0.00012 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 150 2PX 0.00000 -0.00002 -0.00002 0.00000 0.00002 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 153 3S -0.00001 0.00000 -0.00070 -0.00004 -0.00023 154 3PX 0.00003 -0.00057 0.00093 -0.00010 0.00060 155 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 156 3PZ 0.00000 -0.00011 -0.00009 0.00000 -0.00008 157 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 164 2S 0.00000 -0.00016 -0.00012 -0.00004 0.00009 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00002 0.00000 0.00000 171 3PX 0.00000 -0.00002 -0.00004 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 188 3PX 0.00000 0.00003 0.00000 0.00005 -0.00002 189 3PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 190 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.22567 52 3PX 0.00000 0.04067 53 3PY 0.00000 0.00000 0.03597 54 3PZ 0.00000 0.00000 0.00000 0.06508 55 4XX -0.00375 0.00000 0.00000 0.00000 0.00216 56 4YY -0.00438 0.00000 0.00000 0.00000 -0.00040 57 4ZZ -0.00507 0.00000 0.00000 0.00000 0.00032 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00016 0.00028 -0.00011 0.00011 -0.00002 62 2S 0.00574 0.00011 0.00418 0.00086 0.00039 63 2PX 0.01506 0.00009 0.00615 0.00419 -0.00075 64 2PY 0.00833 0.00257 0.00194 0.00138 0.00065 65 2PZ 0.00942 0.00334 0.00427 0.00111 0.00048 66 3S -0.00943 -0.00072 -0.00328 -0.00416 0.00128 67 3PX 0.00506 0.00056 0.00114 0.00233 -0.00061 68 3PY 0.00483 0.00145 0.00058 0.00197 -0.00002 69 3PZ 0.00406 0.00292 0.00140 0.00309 0.00116 70 4XX 0.00079 -0.00031 -0.00016 0.00053 0.00001 71 4YY -0.00060 -0.00010 0.00009 0.00011 -0.00005 72 4ZZ 0.00036 0.00048 -0.00008 -0.00038 0.00000 73 4XY 0.00050 0.00000 -0.00012 0.00017 -0.00003 74 4XZ 0.00026 0.00000 0.00004 0.00003 0.00002 75 4YZ 0.00028 0.00013 -0.00006 0.00001 -0.00009 76 6 C 1S 0.00001 0.00002 -0.00014 0.00000 0.00000 77 2S -0.00077 -0.00052 0.00147 -0.00015 0.00000 78 2PX -0.00109 0.00005 -0.00052 -0.00032 0.00000 79 2PY -0.00274 -0.00067 0.00256 -0.00029 -0.00001 80 2PZ -0.00050 -0.00032 0.00000 0.00013 0.00001 81 3S 0.00037 -0.00207 0.00433 0.00025 -0.00010 82 3PX -0.00114 0.00062 -0.00028 -0.00065 -0.00009 83 3PY -0.00446 0.00032 0.00251 0.00102 -0.00012 84 3PZ -0.00035 -0.00080 0.00031 -0.00016 0.00015 85 4XX 0.00004 0.00002 -0.00010 0.00002 0.00000 86 4YY 0.00002 0.00000 0.00007 0.00001 0.00000 87 4ZZ 0.00004 0.00002 -0.00005 0.00000 0.00000 88 4XY 0.00012 0.00000 0.00011 0.00004 0.00000 89 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00003 0.00007 0.00000 0.00000 91 7 H 1S 0.00008 0.00007 0.00000 0.00002 0.00000 92 2S 0.00107 0.00067 -0.00001 0.00023 0.00000 93 8 H 1S -0.00293 -0.00144 -0.00055 -0.00033 0.00003 94 2S -0.00994 -0.00332 -0.00101 0.00008 0.00022 95 9 H 1S -0.00262 -0.00034 -0.00053 -0.00078 0.00005 96 2S -0.01062 -0.00070 -0.00115 -0.00206 0.00055 97 10 H 1S 0.00009 0.00006 0.00003 0.00003 0.00000 98 2S 0.00128 0.00064 0.00037 0.00038 0.00000 99 11 O 1S 0.00154 0.00000 0.00027 0.00000 0.00001 100 2S -0.02282 -0.00005 -0.01433 0.00001 -0.00067 101 2PX 0.00041 0.01758 -0.00030 -0.00007 0.00010 102 2PY 0.02216 0.00009 -0.00467 0.00021 -0.00145 103 2PZ 0.00015 -0.00007 -0.00011 0.02349 -0.00001 104 3S -0.07513 -0.00022 -0.02237 -0.00022 -0.00255 105 3PX 0.00089 0.03942 -0.00053 -0.00010 -0.00008 106 3PY 0.04105 0.00013 -0.00172 0.00029 -0.00439 107 3PZ 0.00029 -0.00010 -0.00020 0.05177 -0.00002 108 4XX -0.00045 -0.00002 0.00121 0.00000 0.00007 109 4YY 0.00588 0.00006 -0.00155 0.00008 -0.00024 110 4ZZ -0.00056 0.00000 0.00106 -0.00002 0.00002 111 4XY 0.00004 0.00121 -0.00001 -0.00001 0.00001 112 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 113 4YZ 0.00002 -0.00001 0.00000 0.00169 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00001 0.00000 0.00006 0.00000 0.00000 120 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 121 3PY -0.00001 0.00000 -0.00014 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00001 -0.00002 -0.00004 -0.00007 0.00000 131 2PX 0.00000 -0.00002 -0.00011 -0.00006 0.00000 132 2PY -0.00011 -0.00011 -0.00008 0.00003 0.00000 133 2PZ 0.00000 -0.00001 -0.00011 -0.00003 0.00000 134 3S 0.00003 0.00002 -0.00026 -0.00021 0.00000 135 3PX -0.00004 -0.00053 -0.00024 -0.00060 0.00001 136 3PY -0.00062 -0.00045 -0.00012 0.00017 0.00000 137 3PZ -0.00037 0.00012 -0.00058 0.00006 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00007 -0.00004 0.00000 145 2S -0.00040 0.00032 -0.00047 0.00056 -0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00001 0.00002 0.00005 0.00000 148 16 C 1S 0.00001 0.00001 0.00000 0.00001 0.00000 149 2S -0.00019 -0.00059 -0.00007 -0.00009 0.00000 150 2PX -0.00015 -0.00010 -0.00020 0.00015 0.00001 151 2PY 0.00002 -0.00004 -0.00002 -0.00001 0.00000 152 2PZ 0.00006 0.00011 0.00004 -0.00001 0.00000 153 3S 0.00028 -0.00303 -0.00007 -0.00102 0.00002 154 3PX -0.00030 0.00162 -0.00036 0.00123 0.00025 155 3PY -0.00001 -0.00016 0.00034 0.00002 0.00001 156 3PZ 0.00009 0.00015 0.00005 0.00000 0.00008 157 4XX 0.00001 0.00009 0.00000 0.00004 0.00000 158 4YY 0.00001 -0.00002 0.00000 -0.00001 0.00000 159 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 161 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00002 -0.00027 0.00006 -0.00008 0.00000 164 2S 0.00016 0.00098 -0.00007 0.00012 -0.00005 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00001 0.00001 0.00001 0.00000 0.00000 167 2PX 0.00002 -0.00001 0.00002 0.00000 0.00000 168 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S -0.00009 0.00020 -0.00001 -0.00001 0.00000 171 3PX 0.00011 -0.00010 0.00012 0.00000 0.00000 172 3PY 0.00002 0.00001 -0.00003 0.00000 0.00000 173 3PZ 0.00000 0.00001 0.00000 0.00013 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 -0.00002 0.00000 -0.00001 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00000 0.00002 0.00000 0.00000 184 2PX 0.00002 0.00002 0.00001 -0.00002 0.00000 185 2PY 0.00001 0.00001 0.00000 -0.00001 0.00000 186 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 187 3S 0.00006 -0.00013 0.00008 -0.00001 0.00000 188 3PX 0.00023 0.00004 0.00010 -0.00014 0.00000 189 3PY 0.00003 -0.00007 0.00004 -0.00005 0.00000 190 3PZ -0.00001 -0.00001 -0.00003 0.00004 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00001 0.00002 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00003 0.00000 0.00001 0.00000 0.00000 205 3PX 0.00012 -0.00004 0.00012 0.00000 0.00000 206 3PY 0.00005 0.00005 0.00001 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00226 57 4ZZ -0.00023 0.00175 58 4XY 0.00000 0.00000 0.00399 59 4XZ 0.00000 0.00000 0.00000 0.00058 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00308 61 5 C 1S 0.00000 -0.00001 -0.00009 -0.00005 -0.00005 62 2S -0.00024 0.00017 0.00148 0.00075 0.00081 63 2PX -0.00016 0.00043 0.00085 0.00018 0.00153 64 2PY -0.00042 0.00043 0.00028 0.00080 0.00013 65 2PZ -0.00017 -0.00027 0.00167 -0.00004 0.00005 66 3S -0.00107 0.00179 0.00161 0.00040 0.00096 67 3PX -0.00037 0.00153 -0.00001 0.00000 0.00044 68 3PY -0.00025 -0.00010 0.00000 0.00009 0.00001 69 3PZ -0.00028 -0.00054 0.00044 0.00003 0.00002 70 4XX -0.00005 0.00001 -0.00001 0.00002 -0.00003 71 4YY 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 72 4ZZ -0.00002 0.00000 -0.00005 0.00000 0.00000 73 4XY 0.00000 -0.00009 0.00003 -0.00001 -0.00001 74 4XZ -0.00007 0.00000 0.00002 0.00002 0.00001 75 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00001 -0.00001 0.00000 0.00002 79 2PY 0.00009 -0.00001 0.00001 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 81 3S 0.00024 -0.00015 -0.00017 -0.00002 -0.00008 82 3PX -0.00003 0.00013 0.00000 0.00000 0.00010 83 3PY 0.00040 -0.00019 -0.00024 -0.00002 -0.00016 84 3PZ -0.00001 -0.00010 0.00012 0.00000 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00001 0.00000 0.00000 93 8 H 1S -0.00001 0.00004 -0.00001 0.00006 0.00000 94 2S -0.00019 0.00057 -0.00006 0.00020 -0.00003 95 9 H 1S -0.00001 0.00002 0.00000 0.00004 0.00000 96 2S -0.00022 0.00025 -0.00005 0.00011 -0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00001 0.00000 0.00000 99 11 O 1S -0.00073 0.00000 -0.00002 0.00000 -0.00001 100 2S 0.00815 -0.00056 0.00017 0.00001 0.00009 101 2PX 0.00029 0.00000 0.00738 0.00003 0.00006 102 2PY 0.00257 -0.00134 0.00037 0.00002 0.00015 103 2PZ 0.00015 0.00004 0.00006 0.00004 0.00633 104 3S 0.01163 -0.00197 0.00007 0.00001 0.00004 105 3PX 0.00025 0.00004 0.00801 0.00003 0.00003 106 3PY 0.00160 -0.00407 0.00009 0.00001 0.00003 107 3PZ 0.00013 -0.00003 0.00003 0.00004 0.00667 108 4XX -0.00013 0.00002 0.00001 0.00000 0.00000 109 4YY -0.00002 -0.00025 0.00004 0.00000 0.00002 110 4ZZ -0.00010 0.00006 0.00000 0.00000 0.00001 111 4XY 0.00003 0.00000 0.00061 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YZ 0.00001 0.00001 0.00000 0.00001 0.00064 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 135 3PX 0.00001 -0.00001 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00005 0.00001 0.00000 0.00002 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00001 0.00001 0.00001 0.00000 154 3PX -0.00004 -0.00009 0.00001 0.00005 0.00001 155 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 156 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00002 0.00001 0.00004 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05488 62 2S -0.01440 0.33152 63 2PX 0.00000 0.00000 0.38169 64 2PY 0.00000 0.00000 0.00000 0.44170 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.35288 66 3S -0.03683 0.26103 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10319 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06741 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11080 70 4XX -0.00131 -0.00375 0.00000 0.00000 0.00000 71 4YY -0.00144 -0.00045 0.00000 0.00000 0.00000 72 4ZZ -0.00112 -0.00711 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00076 0.00000 -0.00368 0.00000 77 2S -0.00076 0.01412 0.00000 0.04861 0.00000 78 2PX 0.00000 0.00000 0.01479 0.00000 0.00000 79 2PY -0.00368 0.04861 0.00000 0.10831 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02368 81 3S 0.00138 -0.00495 0.00000 0.03436 0.00000 82 3PX 0.00000 0.00000 0.01963 0.00000 0.00000 83 3PY -0.00031 0.00983 0.00000 0.01602 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03262 85 4XX 0.00000 -0.00062 0.00000 -0.00151 0.00000 86 4YY -0.00031 0.00344 0.00000 0.00225 0.00000 87 4ZZ 0.00000 -0.00053 0.00000 -0.00130 0.00000 88 4XY 0.00000 0.00000 0.00259 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00254 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00028 0.00003 0.00012 95 9 H 1S -0.00204 0.03246 0.04617 0.02883 0.02487 96 2S -0.00101 0.01109 0.02857 0.01534 0.01536 97 10 H 1S 0.00000 -0.00021 -0.00008 -0.00064 -0.00005 98 2S 0.00021 -0.00301 -0.00129 -0.00717 -0.00074 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 101 2PX 0.00000 -0.00004 -0.00002 -0.00012 -0.00004 102 2PY 0.00000 -0.00005 -0.00006 -0.00017 -0.00005 103 2PZ 0.00000 -0.00003 -0.00004 -0.00010 0.00000 104 3S 0.00000 -0.00007 0.00025 -0.00226 0.00010 105 3PX 0.00005 -0.00141 -0.00002 -0.00226 -0.00084 106 3PY 0.00004 -0.00089 -0.00052 -0.00288 -0.00064 107 3PZ 0.00004 -0.00100 -0.00084 -0.00197 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00000 -0.00001 -0.00001 0.00002 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00003 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 121 3PY 0.00000 0.00002 0.00001 0.00007 0.00000 122 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00001 -0.00008 0.00000 -0.00003 135 3PX 0.00000 -0.00006 -0.00040 0.00000 -0.00011 136 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00009 0.00000 -0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2S 0.00002 -0.00022 0.00099 -0.00003 0.00074 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00001 -0.00003 0.00000 0.00000 154 3PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 155 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 0.00001 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 189 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.46784 67 3PX 0.00000 0.10016 68 3PY 0.00000 0.00000 0.06110 69 3PZ 0.00000 0.00000 0.00000 0.11851 70 4XX -0.00144 0.00000 0.00000 0.00000 0.00077 71 4YY -0.00274 0.00000 0.00000 0.00000 -0.00008 72 4ZZ -0.00441 0.00000 0.00000 0.00000 0.00014 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00138 0.00000 -0.00031 0.00000 0.00000 77 2S -0.00495 0.00000 0.00983 0.00000 -0.00062 78 2PX 0.00000 0.01963 0.00000 0.00000 0.00000 79 2PY 0.03436 0.00000 0.01602 0.00000 -0.00151 80 2PZ 0.00000 0.00000 0.00000 0.03262 0.00000 81 3S -0.10065 0.00000 -0.02511 0.00000 -0.00130 82 3PX 0.00000 0.02966 0.00000 0.00000 0.00000 83 3PY -0.02511 0.00000 0.00037 0.00000 -0.00127 84 3PZ 0.00000 0.00000 0.00000 0.05159 0.00000 85 4XX -0.00130 0.00000 -0.00127 0.00000 0.00003 86 4YY 0.00387 0.00000 0.00100 0.00000 -0.00004 87 4ZZ -0.00093 0.00000 -0.00091 0.00000 0.00001 88 4XY 0.00000 0.00111 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00129 0.00000 91 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S -0.00029 0.00002 -0.00007 -0.00019 0.00000 93 8 H 1S 0.00008 0.00013 0.00002 0.00007 0.00000 94 2S 0.00230 0.00225 0.00018 0.00080 -0.00001 95 9 H 1S 0.04349 0.02302 0.00944 0.01267 0.00094 96 2S 0.00533 0.02216 0.00724 0.01167 0.00154 97 10 H 1S -0.00364 -0.00047 -0.00299 -0.00032 0.00000 98 2S -0.00559 -0.00227 -0.00570 -0.00117 0.00014 99 11 O 1S 0.00002 -0.00003 0.00000 -0.00002 0.00000 100 2S -0.00076 0.00021 0.00063 0.00008 0.00000 101 2PX -0.00283 0.00007 0.00098 -0.00041 0.00000 102 2PY -0.00354 -0.00221 0.00173 -0.00170 0.00000 103 2PZ -0.00261 -0.00075 0.00113 0.00001 0.00000 104 3S 0.00043 0.00269 -0.00204 0.00171 0.00000 105 3PX -0.01378 0.00084 0.00263 -0.00182 -0.00002 106 3PY -0.01266 -0.00525 0.00295 -0.00441 -0.00011 107 3PZ -0.01221 -0.00275 0.00292 -0.00006 0.00002 108 4XX 0.00012 -0.00001 -0.00009 0.00002 0.00000 109 4YY -0.00054 -0.00033 0.00039 -0.00022 0.00000 110 4ZZ 0.00002 0.00003 0.00000 -0.00001 0.00000 111 4XY -0.00013 -0.00001 0.00013 0.00003 0.00000 112 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 113 4YZ -0.00017 -0.00001 0.00015 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 0.00003 -0.00001 0.00000 116 2PX 0.00003 0.00000 0.00010 -0.00002 0.00000 117 2PY 0.00009 0.00002 0.00018 -0.00001 0.00000 118 2PZ 0.00003 -0.00001 0.00010 0.00000 0.00000 119 3S 0.00007 -0.00003 0.00035 -0.00001 0.00000 120 3PX 0.00043 -0.00007 0.00098 -0.00018 0.00000 121 3PY 0.00104 0.00021 0.00146 -0.00008 0.00000 122 3PZ 0.00037 -0.00014 0.00096 -0.00012 0.00000 123 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 124 4YY 0.00002 0.00000 0.00002 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 131 2PX 0.00000 -0.00019 0.00001 -0.00008 0.00000 132 2PY 0.00002 0.00003 -0.00001 0.00000 0.00000 133 2PZ 0.00001 0.00004 0.00000 0.00000 0.00000 134 3S 0.00010 -0.00061 -0.00001 -0.00031 0.00000 135 3PX -0.00009 -0.00192 0.00002 -0.00066 0.00000 136 3PY 0.00028 0.00024 -0.00010 -0.00003 0.00000 137 3PZ 0.00007 0.00061 0.00000 -0.00021 0.00000 138 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00001 -0.00014 0.00001 -0.00013 0.00000 145 2S 0.00010 0.00417 -0.00003 0.00270 0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00001 0.00003 0.00000 0.00000 0.00000 150 2PX 0.00004 0.00001 -0.00001 0.00000 0.00000 151 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00006 -0.00023 -0.00003 0.00000 0.00000 154 3PX 0.00023 -0.00025 -0.00006 0.00000 0.00000 155 3PY 0.00006 -0.00003 0.00003 0.00000 0.00000 156 3PZ -0.00001 0.00000 0.00000 0.00014 0.00000 157 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00023 0.00006 -0.00002 -0.00002 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00007 0.00000 -0.00002 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 188 3PX -0.00009 -0.00018 -0.00005 0.00000 0.00000 189 3PY -0.00006 -0.00016 -0.00002 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00002 -0.00003 -0.00002 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 205 3PX -0.00002 0.00002 0.00000 -0.00001 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00077 72 4ZZ -0.00003 0.00068 73 4XY 0.00000 0.00000 0.00134 74 4XZ 0.00000 0.00000 0.00000 0.00063 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 76 6 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 77 2S 0.00344 -0.00053 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00259 0.00000 0.00000 79 2PY 0.00225 -0.00130 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00254 81 3S 0.00387 -0.00093 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00111 0.00000 0.00000 83 3PY 0.00100 -0.00091 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00129 85 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00003 -0.00005 0.00000 0.00000 0.00000 87 4ZZ -0.00005 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00024 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00059 -0.00018 0.00240 0.00156 0.00134 96 2S -0.00093 0.00044 0.00051 0.00023 0.00028 97 10 H 1S 0.00002 0.00000 0.00006 0.00000 0.00003 98 2S -0.00013 0.00013 0.00026 0.00001 0.00014 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 102 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 103 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 104 3S 0.00006 -0.00001 0.00000 0.00000 -0.00001 105 3PX 0.00013 0.00003 -0.00001 0.00000 0.00010 106 3PY 0.00039 0.00001 0.00008 -0.00004 0.00013 107 3PZ 0.00016 -0.00003 0.00010 0.00000 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00001 0.00001 0.00002 0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05488 77 2S -0.01440 0.33152 78 2PX 0.00000 0.00000 0.38169 79 2PY 0.00000 0.00000 0.00000 0.44170 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35288 81 3S -0.03683 0.26103 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10319 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06740 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.11080 85 4XX -0.00131 -0.00375 0.00000 0.00000 0.00000 86 4YY -0.00144 -0.00045 0.00000 0.00000 0.00000 87 4ZZ -0.00112 -0.00711 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00012 0.00028 0.00003 0.00012 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 95 9 H 1S 0.00000 -0.00021 -0.00008 -0.00064 -0.00005 96 2S 0.00021 -0.00301 -0.00129 -0.00717 -0.00074 97 10 H 1S -0.00204 0.03246 0.04616 0.02884 0.02486 98 2S -0.00101 0.01109 0.02857 0.01534 0.01536 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00003 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 106 3PY 0.00000 0.00002 0.00001 0.00007 0.00000 107 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 116 2PX 0.00000 -0.00004 -0.00002 -0.00012 -0.00004 117 2PY 0.00000 -0.00005 -0.00006 -0.00017 -0.00005 118 2PZ 0.00000 -0.00003 -0.00004 -0.00010 0.00000 119 3S 0.00000 -0.00007 0.00025 -0.00226 0.00010 120 3PX 0.00005 -0.00141 -0.00002 -0.00226 -0.00084 121 3PY 0.00004 -0.00089 -0.00052 -0.00288 -0.00064 122 3PZ 0.00004 -0.00100 -0.00084 -0.00196 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 124 4YY 0.00000 -0.00001 -0.00001 0.00002 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00001 -0.00008 0.00000 -0.00003 135 3PX 0.00000 -0.00006 -0.00040 0.00000 -0.00011 136 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00009 0.00000 -0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2S 0.00002 -0.00022 0.00099 -0.00003 0.00074 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 155 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 -0.00001 -0.00003 0.00000 0.00000 188 3PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 189 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00001 0.00001 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.46783 82 3PX 0.00000 0.10016 83 3PY 0.00000 0.00000 0.06109 84 3PZ 0.00000 0.00000 0.00000 0.11851 85 4XX -0.00144 0.00000 0.00000 0.00000 0.00077 86 4YY -0.00274 0.00000 0.00000 0.00000 -0.00008 87 4ZZ -0.00441 0.00000 0.00000 0.00000 0.00014 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00008 0.00013 0.00002 0.00007 0.00000 92 2S 0.00230 0.00225 0.00018 0.00080 -0.00001 93 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 94 2S -0.00029 0.00002 -0.00007 -0.00019 0.00000 95 9 H 1S -0.00364 -0.00047 -0.00299 -0.00032 0.00000 96 2S -0.00559 -0.00227 -0.00570 -0.00117 0.00014 97 10 H 1S 0.04349 0.02301 0.00944 0.01267 0.00094 98 2S 0.00533 0.02216 0.00725 0.01167 0.00154 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00000 0.00003 -0.00001 0.00000 101 2PX 0.00003 0.00000 0.00010 -0.00002 0.00000 102 2PY 0.00009 0.00002 0.00018 -0.00001 0.00000 103 2PZ 0.00003 -0.00001 0.00010 0.00000 0.00000 104 3S 0.00007 -0.00003 0.00035 -0.00001 0.00000 105 3PX 0.00043 -0.00007 0.00098 -0.00018 0.00000 106 3PY 0.00104 0.00021 0.00146 -0.00008 0.00000 107 3PZ 0.00037 -0.00014 0.00096 -0.00012 0.00000 108 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 4YY 0.00002 0.00000 0.00002 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 12 O 1S 0.00002 -0.00003 0.00000 -0.00002 0.00000 115 2S -0.00076 0.00021 0.00063 0.00008 0.00000 116 2PX -0.00284 0.00007 0.00098 -0.00041 0.00000 117 2PY -0.00354 -0.00221 0.00173 -0.00170 0.00000 118 2PZ -0.00261 -0.00075 0.00113 0.00001 0.00000 119 3S 0.00043 0.00269 -0.00204 0.00171 0.00000 120 3PX -0.01379 0.00084 0.00263 -0.00182 -0.00002 121 3PY -0.01265 -0.00525 0.00295 -0.00440 -0.00011 122 3PZ -0.01221 -0.00275 0.00292 -0.00006 0.00002 123 4XX 0.00012 -0.00001 -0.00009 0.00002 0.00000 124 4YY -0.00054 -0.00033 0.00039 -0.00022 0.00000 125 4ZZ 0.00002 0.00003 0.00000 -0.00001 0.00000 126 4XY -0.00013 -0.00001 0.00013 0.00003 0.00000 127 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 128 4YZ -0.00017 -0.00001 0.00015 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 131 2PX 0.00000 -0.00019 0.00001 -0.00008 0.00000 132 2PY 0.00002 0.00003 -0.00001 0.00000 0.00000 133 2PZ 0.00001 0.00004 0.00000 0.00000 0.00000 134 3S 0.00010 -0.00061 -0.00001 -0.00031 0.00000 135 3PX -0.00009 -0.00192 0.00002 -0.00066 0.00000 136 3PY 0.00028 0.00024 -0.00010 -0.00003 0.00000 137 3PZ 0.00007 0.00061 0.00000 -0.00021 0.00000 138 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00001 -0.00014 0.00001 -0.00013 0.00000 145 2S 0.00010 0.00417 -0.00003 0.00270 0.00003 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 154 3PX -0.00009 -0.00018 -0.00005 0.00000 0.00000 155 3PY -0.00006 -0.00016 -0.00002 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00002 -0.00003 -0.00002 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 171 3PX -0.00002 0.00002 0.00000 -0.00001 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00003 0.00000 0.00000 0.00000 184 2PX 0.00004 0.00001 -0.00001 0.00000 0.00000 185 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S -0.00006 -0.00023 -0.00003 0.00000 0.00000 188 3PX 0.00023 -0.00025 -0.00006 0.00000 0.00000 189 3PY 0.00006 -0.00003 0.00003 0.00000 0.00000 190 3PZ -0.00001 0.00000 0.00000 0.00014 0.00000 191 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00023 0.00006 -0.00002 -0.00002 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00007 0.00000 -0.00002 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00077 87 4ZZ -0.00003 0.00068 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00063 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00002 0.00000 0.00006 0.00000 0.00003 96 2S -0.00013 0.00013 0.00026 0.00001 0.00014 97 10 H 1S -0.00059 -0.00018 0.00240 0.00156 0.00134 98 2S -0.00093 0.00044 0.00051 0.00023 0.00028 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 117 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 118 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 119 3S 0.00006 -0.00001 0.00000 0.00000 -0.00001 120 3PX 0.00013 0.00003 -0.00001 0.00000 0.00010 121 3PY 0.00039 0.00001 0.00008 -0.00004 0.00013 122 3PZ 0.00016 -0.00003 0.00010 0.00000 -0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00001 0.00001 0.00002 0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21486 92 2S 0.10204 0.13494 93 8 H 1S -0.00001 -0.00088 0.21486 94 2S -0.00088 -0.00453 0.10204 0.13494 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21460 96 2S 0.00000 0.00002 0.00000 -0.00015 0.10248 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00015 0.00000 0.00002 -0.00088 99 11 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 100 2S 0.00000 0.00000 0.00000 0.00014 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00049 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00057 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00028 0.00000 104 3S 0.00000 -0.00001 -0.00017 0.00034 -0.00019 105 3PX 0.00000 -0.00002 -0.00001 0.00308 -0.00012 106 3PY 0.00000 -0.00002 -0.00023 -0.00276 -0.00022 107 3PZ 0.00000 0.00000 -0.00025 0.00159 -0.00015 108 4XX 0.00000 0.00000 0.00000 0.00004 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00010 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 111 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 115 2S 0.00000 0.00014 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00049 0.00000 0.00000 0.00000 117 2PY 0.00000 -0.00057 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 119 3S -0.00017 0.00034 0.00000 -0.00001 0.00000 120 3PX -0.00001 0.00308 0.00000 -0.00002 0.00000 121 3PY -0.00023 -0.00276 0.00000 -0.00002 0.00000 122 3PZ -0.00025 0.00159 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 124 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 126 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00003 0.00000 0.00003 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00003 0.00000 0.00003 0.00000 133 2PZ 0.00000 0.00006 0.00000 0.00006 0.00000 134 3S 0.00002 0.00041 0.00002 0.00041 0.00000 135 3PX -0.00001 -0.00010 -0.00001 -0.00010 0.00000 136 3PY 0.00003 0.00043 0.00003 0.00043 0.00000 137 3PZ 0.00003 0.00039 0.00003 0.00039 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00001 0.00016 0.00001 0.00016 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00003 0.00000 -0.00003 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 149 2S 0.00000 0.00002 -0.00001 -0.00037 0.00000 150 2PX 0.00000 0.00002 -0.00001 0.00007 0.00000 151 2PY 0.00000 0.00003 0.00000 -0.00001 0.00000 152 2PZ 0.00000 0.00006 -0.00005 -0.00127 0.00000 153 3S 0.00002 0.00030 -0.00070 -0.00328 0.00000 154 3PX 0.00005 0.00037 -0.00076 -0.00124 0.00000 155 3PY -0.00003 -0.00021 0.00002 0.00003 0.00000 156 3PZ 0.00003 0.00030 -0.00081 -0.00183 0.00000 157 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 164 2S 0.00000 -0.00006 -0.00001 0.00045 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 166 2S 0.00000 0.00001 0.00000 -0.00027 0.00000 167 2PX 0.00000 0.00004 -0.00002 -0.00060 0.00000 168 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 -0.00001 0.00012 0.00000 170 3S 0.00002 0.00000 -0.00004 -0.00017 0.00000 171 3PX -0.00002 0.00009 -0.00052 -0.00069 0.00000 172 3PY -0.00002 -0.00029 -0.00006 -0.00028 0.00000 173 3PZ -0.00004 -0.00002 -0.00040 -0.00012 0.00000 174 4XX 0.00000 0.00001 0.00000 -0.00002 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 177 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 181 2S 0.00000 -0.00003 0.00003 0.00091 0.00000 182 20 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00037 0.00000 0.00002 0.00000 184 2PX -0.00001 0.00007 0.00000 0.00002 0.00000 185 2PY 0.00000 -0.00001 0.00000 0.00003 0.00000 186 2PZ -0.00005 -0.00127 0.00000 0.00006 0.00000 187 3S -0.00070 -0.00328 0.00002 0.00030 0.00000 188 3PX -0.00076 -0.00124 0.00005 0.00037 0.00000 189 3PY 0.00002 0.00003 -0.00003 -0.00021 0.00000 190 3PZ -0.00081 -0.00183 0.00003 0.00030 0.00000 191 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 198 2S -0.00001 0.00045 0.00000 -0.00006 0.00000 199 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00027 0.00000 0.00001 0.00000 201 2PX -0.00002 -0.00060 0.00000 0.00004 0.00000 202 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 203 2PZ -0.00001 0.00012 0.00000 0.00000 0.00000 204 3S -0.00004 -0.00017 0.00002 0.00000 0.00000 205 3PX -0.00052 -0.00069 -0.00002 0.00009 0.00000 206 3PY -0.00006 -0.00028 -0.00002 -0.00029 0.00000 207 3PZ -0.00040 -0.00012 -0.00004 -0.00002 0.00000 208 4XX 0.00000 -0.00002 0.00000 0.00001 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 211 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000 215 2S 0.00003 0.00091 0.00000 -0.00003 0.00000 96 97 98 99 100 96 2S 0.13803 97 10 H 1S -0.00088 0.21460 98 2S -0.00490 0.10248 0.13803 99 11 O 1S -0.00001 0.00000 0.00000 2.07880 100 2S 0.00015 0.00000 0.00000 -0.04267 0.50275 101 2PX 0.00058 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00062 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00021 0.00000 0.00000 0.00000 0.00000 104 3S 0.00035 0.00000 -0.00001 -0.04121 0.45937 105 3PX 0.00337 0.00000 -0.00002 0.00000 0.00000 106 3PY -0.00281 0.00000 -0.00003 0.00000 0.00000 107 3PZ 0.00141 0.00000 -0.00001 0.00000 0.00000 108 4XX 0.00006 0.00000 0.00000 -0.00040 -0.00581 109 4YY -0.00011 0.00000 0.00000 -0.00035 -0.00610 110 4ZZ 0.00004 0.00000 0.00000 -0.00043 -0.00475 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 115 2S 0.00000 0.00000 0.00015 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 117 2PY 0.00000 0.00000 -0.00062 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00021 0.00000 0.00000 119 3S -0.00001 -0.00019 0.00035 0.00000 0.00000 120 3PX -0.00002 -0.00012 0.00337 0.00000 0.00000 121 3PY -0.00003 -0.00022 -0.00281 0.00000 0.00000 122 3PZ -0.00001 -0.00015 0.00141 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00006 0.00000 0.00000 124 4YY 0.00000 0.00000 -0.00011 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00000 0.00001 0.00000 0.00000 135 3PX 0.00002 0.00000 0.00002 0.00000 0.00000 136 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00002 0.00000 0.00002 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00001 0.00000 0.00000 0.00000 -0.00001 154 3PX -0.00002 0.00000 0.00000 0.00000 0.00004 155 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 156 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00001 0.00000 0.00000 0.00000 0.00009 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00001 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PX 0.73999 102 2PY 0.00000 0.60252 103 2PZ 0.00000 0.00000 0.64455 104 3S 0.00000 0.00000 0.00000 0.77263 105 3PX 0.25586 0.00000 0.00000 0.00000 0.35395 106 3PY 0.00000 0.16356 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.21808 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00800 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.01682 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00628 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00002 0.00006 135 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00004 136 3PY 0.00000 0.00000 0.00000 -0.00002 0.00008 137 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 150 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00015 151 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 152 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 153 3S -0.00010 0.00003 -0.00002 -0.00029 -0.00099 154 3PX -0.00011 0.00001 -0.00005 -0.00002 -0.00094 155 3PY -0.00015 0.00000 0.00000 -0.00027 -0.00112 156 3PZ 0.00000 -0.00001 0.00001 0.00008 -0.00001 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 164 2S 0.00056 -0.00003 0.00004 0.00069 0.00385 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00001 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00002 0.00003 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PY 0.17852 107 3PZ 0.00000 0.29555 108 4XX 0.00000 0.00000 0.00052 109 4YY 0.00000 0.00000 -0.00005 0.00322 110 4ZZ 0.00000 0.00000 0.00014 -0.00006 0.00042 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00004 0.00002 0.00000 0.00000 0.00000 135 3PX 0.00004 -0.00001 0.00000 0.00000 0.00000 136 3PY -0.00003 -0.00005 0.00000 0.00000 0.00000 137 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 150 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00027 -0.00016 0.00000 0.00001 0.00000 154 3PX 0.00000 -0.00048 0.00001 0.00000 0.00000 155 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 156 3PZ -0.00002 0.00021 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00020 0.00030 0.00001 -0.00002 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 189 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00185 112 4XZ 0.00000 0.00006 113 4YZ 0.00000 0.00000 0.00195 114 12 O 1S 0.00000 0.00000 0.00000 2.07880 115 2S 0.00000 0.00000 0.00000 -0.04267 0.50275 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 -0.04121 0.45937 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00040 -0.00581 124 4YY 0.00000 0.00000 0.00000 -0.00035 -0.00610 125 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00475 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00001 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00001 0.00001 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 189 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00009 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2PX 0.74000 117 2PY 0.00000 0.60252 118 2PZ 0.00000 0.00000 0.64454 119 3S 0.00000 0.00000 0.00000 0.77263 120 3PX 0.25586 0.00000 0.00000 0.00000 0.35395 121 3PY 0.00000 0.16356 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.21808 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00800 0.00000 124 4YY 0.00000 0.00000 0.00000 -0.01682 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00628 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00002 0.00006 135 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00004 136 3PY 0.00000 0.00000 0.00000 -0.00002 0.00008 137 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 184 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00015 185 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 186 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 187 3S -0.00010 0.00003 -0.00002 -0.00029 -0.00099 188 3PX -0.00011 0.00001 -0.00005 -0.00002 -0.00094 189 3PY -0.00015 0.00000 0.00000 -0.00027 -0.00112 190 3PZ 0.00000 -0.00001 0.00001 0.00008 -0.00001 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 198 2S 0.00056 -0.00003 0.00004 0.00069 0.00384 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00001 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00002 0.00003 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3PY 0.17852 122 3PZ 0.00000 0.29554 123 4XX 0.00000 0.00000 0.00052 124 4YY 0.00000 0.00000 -0.00005 0.00322 125 4ZZ 0.00000 0.00000 0.00014 -0.00006 0.00042 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00004 0.00002 0.00000 0.00000 0.00000 135 3PX 0.00004 -0.00001 0.00000 0.00000 0.00000 136 3PY -0.00003 -0.00005 0.00000 0.00000 0.00000 137 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 155 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 184 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 186 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 3S 0.00027 -0.00016 0.00000 0.00001 0.00000 188 3PX 0.00000 -0.00048 0.00001 0.00000 0.00000 189 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 190 3PZ -0.00002 0.00021 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00020 0.00030 0.00001 -0.00002 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 3S 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4XY 0.00185 127 4XZ 0.00000 0.00006 128 4YZ 0.00000 0.00000 0.00195 129 13 C 1S 0.00000 0.00000 0.00000 2.05183 130 2S 0.00000 0.00000 0.00000 -0.01202 0.31004 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.03490 0.23515 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00147 0.00060 139 4YY 0.00000 0.00000 0.00000 -0.00111 -0.00570 140 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00131 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 -0.00185 0.02936 145 2S 0.00000 0.00000 0.00000 -0.00055 0.00917 146 15 H 1S 0.00000 0.00000 0.00000 -0.00160 0.02631 147 2S 0.00000 0.00000 0.00000 -0.00027 0.00590 148 16 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 149 2S 0.00000 0.00000 0.00000 -0.00020 0.00539 150 2PX 0.00000 0.00000 0.00000 -0.00011 0.00244 151 2PY 0.00000 0.00000 0.00000 -0.00077 0.01452 152 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00889 153 3S 0.00000 0.00000 0.00000 -0.00006 0.00588 154 3PX 0.00000 0.00000 0.00000 -0.00003 0.00106 155 3PY 0.00000 0.00000 0.00000 -0.00087 0.01086 156 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00390 157 4XX 0.00000 0.00000 0.00000 0.00000 -0.00033 158 4YY 0.00000 0.00000 0.00000 -0.00003 0.00075 159 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00020 160 4XY 0.00000 0.00000 0.00000 -0.00002 0.00030 161 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00012 162 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00138 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 164 2S 0.00000 0.00000 0.00000 0.00009 -0.00149 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 167 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 168 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 169 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 170 3S 0.00000 0.00000 0.00000 0.00013 -0.00244 171 3PX 0.00000 0.00000 0.00000 0.00006 -0.00021 172 3PY 0.00000 0.00000 0.00000 0.00001 -0.00010 173 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00321 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00012 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 183 2S 0.00000 0.00000 0.00000 -0.00020 0.00539 184 2PX 0.00000 0.00000 0.00000 -0.00011 0.00244 185 2PY 0.00000 0.00000 0.00000 -0.00077 0.01452 186 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00889 187 3S -0.00001 0.00000 0.00000 -0.00006 0.00588 188 3PX 0.00000 0.00000 0.00000 -0.00003 0.00106 189 3PY -0.00001 0.00000 0.00000 -0.00087 0.01086 190 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00390 191 4XX 0.00000 0.00000 0.00000 0.00000 -0.00033 192 4YY 0.00000 0.00000 0.00000 -0.00003 0.00075 193 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00020 194 4XY 0.00000 0.00000 0.00000 -0.00002 0.00030 195 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00012 196 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00138 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 198 2S 0.00001 0.00001 0.00000 0.00009 -0.00149 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 201 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 202 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 203 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 204 3S 0.00000 0.00000 0.00000 0.00013 -0.00244 205 3PX 0.00000 0.00000 0.00000 0.00006 -0.00021 206 3PY 0.00000 0.00000 0.00000 0.00001 -0.00010 207 3PZ 0.00000 0.00000 0.00000 0.00017 -0.00321 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00012 131 132 133 134 135 131 2PX 0.41673 132 2PY 0.00000 0.37652 133 2PZ 0.00000 0.00000 0.39895 134 3S 0.00000 0.00000 0.00000 0.31537 135 3PX 0.11090 0.00000 0.00000 0.00000 0.09623 136 3PY 0.00000 0.09914 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.09779 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00184 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00501 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00068 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.08853 0.00000 0.01064 0.03944 0.05598 145 2S 0.05004 0.00000 0.00616 0.01396 0.04492 146 15 H 1S 0.03531 0.00000 0.05959 0.03438 0.02397 147 2S 0.02091 0.00000 0.03725 0.00677 0.02178 148 16 C 1S -0.00008 -0.00086 -0.00053 0.00024 -0.00002 149 2S 0.00134 0.01753 0.01024 0.00296 0.00076 150 2PX 0.00028 0.00567 0.00412 0.00143 0.00294 151 2PY 0.00328 0.02276 0.02073 0.01982 0.00167 152 2PZ 0.00315 0.02640 0.00377 0.00991 0.00193 153 3S 0.00168 0.01305 0.01279 -0.01243 -0.00008 154 3PX 0.00054 0.00336 0.00172 -0.00060 0.00318 155 3PY 0.00098 0.00227 0.00916 0.01068 0.00006 156 3PZ 0.00120 0.01506 -0.00138 0.00366 0.00121 157 4XX 0.00003 -0.00033 -0.00039 -0.00030 -0.00016 158 4YY 0.00026 -0.00092 0.00152 0.00030 0.00011 159 4ZZ 0.00014 0.00052 -0.00052 0.00053 0.00012 160 4XY 0.00023 0.00022 0.00036 0.00022 0.00023 161 4XZ 0.00027 0.00014 0.00002 0.00004 0.00023 162 4YZ 0.00035 0.00131 0.00029 0.00091 0.00009 163 17 H 1S 0.00000 -0.00037 -0.00003 -0.00282 -0.00007 164 2S -0.00004 -0.00661 -0.00044 -0.00949 -0.00016 165 18 C 1S 0.00000 0.00000 0.00000 0.00016 0.00010 166 2S -0.00023 -0.00004 -0.00032 -0.00284 -0.00137 167 2PX 0.00000 -0.00020 -0.00051 -0.00245 -0.00028 168 2PY -0.00002 0.00000 -0.00012 -0.00209 -0.00027 169 2PZ -0.00047 -0.00003 -0.00008 -0.00111 0.00011 170 3S -0.00250 0.00149 -0.00394 -0.00750 -0.00397 171 3PX 0.00016 0.00009 -0.00257 -0.00378 -0.00008 172 3PY 0.00039 -0.00117 0.00017 -0.00274 0.00026 173 3PZ -0.00314 0.00068 -0.00035 -0.00072 -0.00099 174 4XX 0.00000 0.00001 0.00004 0.00015 -0.00002 175 4YY -0.00001 0.00000 -0.00001 -0.00016 -0.00009 176 4ZZ 0.00005 0.00002 0.00004 0.00034 0.00029 177 4XY 0.00001 0.00000 0.00002 0.00004 0.00001 178 4XZ 0.00003 0.00003 0.00009 0.00013 0.00004 179 4YZ 0.00001 0.00000 0.00002 0.00005 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00012 0.00002 181 2S 0.00012 0.00014 0.00025 0.00181 0.00054 182 20 C 1S -0.00008 -0.00086 -0.00053 0.00024 -0.00002 183 2S 0.00134 0.01753 0.01024 0.00296 0.00076 184 2PX 0.00028 0.00568 0.00412 0.00143 0.00294 185 2PY 0.00328 0.02276 0.02073 0.01982 0.00168 186 2PZ 0.00315 0.02640 0.00377 0.00991 0.00193 187 3S 0.00168 0.01305 0.01279 -0.01243 -0.00008 188 3PX 0.00054 0.00336 0.00172 -0.00060 0.00318 189 3PY 0.00098 0.00227 0.00916 0.01068 0.00006 190 3PZ 0.00120 0.01506 -0.00138 0.00366 0.00122 191 4XX 0.00003 -0.00033 -0.00039 -0.00030 -0.00016 192 4YY 0.00026 -0.00092 0.00152 0.00030 0.00011 193 4ZZ 0.00014 0.00052 -0.00052 0.00053 0.00012 194 4XY 0.00023 0.00022 0.00036 0.00022 0.00023 195 4XZ 0.00027 0.00014 0.00002 0.00004 0.00023 196 4YZ 0.00035 0.00131 0.00029 0.00091 0.00009 197 21 H 1S 0.00000 -0.00037 -0.00003 -0.00282 -0.00007 198 2S -0.00004 -0.00661 -0.00044 -0.00949 -0.00017 199 22 C 1S 0.00000 0.00000 0.00000 0.00016 0.00010 200 2S -0.00023 -0.00004 -0.00032 -0.00284 -0.00137 201 2PX 0.00000 -0.00020 -0.00051 -0.00245 -0.00028 202 2PY -0.00002 0.00000 -0.00012 -0.00209 -0.00027 203 2PZ -0.00047 -0.00003 -0.00008 -0.00111 0.00011 204 3S -0.00250 0.00149 -0.00394 -0.00750 -0.00397 205 3PX 0.00016 0.00009 -0.00257 -0.00378 -0.00008 206 3PY 0.00039 -0.00117 0.00017 -0.00273 0.00026 207 3PZ -0.00314 0.00068 -0.00035 -0.00072 -0.00099 208 4XX 0.00000 0.00001 0.00004 0.00015 -0.00002 209 4YY -0.00001 0.00000 -0.00001 -0.00016 -0.00009 210 4ZZ 0.00005 0.00002 0.00004 0.00034 0.00029 211 4XY 0.00001 0.00000 0.00002 0.00004 0.00001 212 4XZ 0.00003 0.00003 0.00009 0.00013 0.00004 213 4YZ 0.00001 0.00000 0.00002 0.00005 0.00003 214 23 H 1S 0.00000 0.00000 0.00000 0.00012 0.00002 215 2S 0.00012 0.00014 0.00025 0.00181 0.00054 136 137 138 139 140 136 3PY 0.08615 137 3PZ 0.00000 0.09299 138 4XX 0.00000 0.00000 0.00136 139 4YY 0.00000 0.00000 -0.00022 0.00136 140 4ZZ 0.00000 0.00000 -0.00001 -0.00005 0.00077 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00592 0.00546 -0.00104 -0.00075 145 2S 0.00000 0.00289 0.00472 -0.00209 -0.00158 146 15 H 1S 0.00000 0.03885 0.00046 -0.00089 0.00218 147 2S 0.00000 0.03383 0.00040 -0.00194 0.00254 148 16 C 1S -0.00071 -0.00049 0.00000 -0.00005 0.00000 149 2S 0.01147 0.00732 -0.00028 0.00098 -0.00001 150 2PX 0.00407 0.00133 0.00003 0.00037 -0.00006 151 2PY 0.00400 0.01122 -0.00033 -0.00063 0.00041 152 2PZ 0.01756 -0.00216 -0.00029 0.00108 -0.00028 153 3S 0.00258 0.00530 -0.00141 0.00220 -0.00001 154 3PX 0.00289 0.00031 -0.00015 0.00022 0.00002 155 3PY -0.00194 0.00324 -0.00062 -0.00030 0.00039 156 3PZ 0.01319 -0.00440 -0.00026 0.00082 -0.00046 157 4XX -0.00044 0.00019 0.00002 -0.00004 -0.00001 158 4YY -0.00073 0.00054 -0.00005 0.00008 -0.00004 159 4ZZ 0.00074 -0.00086 0.00001 -0.00010 0.00002 160 4XY 0.00003 0.00010 0.00000 0.00000 -0.00001 161 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00000 162 4YZ 0.00012 -0.00006 -0.00001 -0.00003 -0.00001 163 17 H 1S -0.00375 -0.00069 0.00000 0.00005 0.00000 164 2S -0.01213 -0.00226 -0.00004 0.00041 -0.00009 165 18 C 1S 0.00002 0.00020 0.00000 0.00000 0.00000 166 2S -0.00059 -0.00301 0.00002 0.00000 0.00000 167 2PX -0.00158 -0.00587 0.00000 -0.00001 0.00008 168 2PY -0.00027 -0.00185 0.00000 0.00000 -0.00001 169 2PZ -0.00084 0.00235 0.00008 -0.00001 -0.00003 170 3S 0.00333 -0.00674 0.00033 -0.00014 -0.00002 171 3PX -0.00032 -0.00957 -0.00001 -0.00014 0.00041 172 3PY -0.00335 -0.00115 -0.00005 0.00003 -0.00003 173 3PZ 0.00065 0.00369 0.00056 -0.00015 -0.00025 174 4XX 0.00000 0.00021 0.00000 0.00000 0.00000 175 4YY -0.00002 -0.00019 0.00000 0.00000 0.00000 176 4ZZ 0.00011 0.00030 0.00000 0.00000 0.00000 177 4XY -0.00006 0.00001 0.00000 0.00000 0.00000 178 4XZ 0.00006 0.00015 0.00000 0.00000 0.00000 179 4YZ -0.00004 0.00008 0.00000 0.00000 0.00000 180 19 H 1S 0.00010 0.00016 0.00000 0.00000 0.00000 181 2S 0.00122 0.00183 -0.00001 0.00000 0.00000 182 20 C 1S -0.00071 -0.00049 0.00000 -0.00005 0.00000 183 2S 0.01147 0.00732 -0.00028 0.00098 -0.00001 184 2PX 0.00407 0.00133 0.00003 0.00037 -0.00006 185 2PY 0.00400 0.01122 -0.00033 -0.00063 0.00041 186 2PZ 0.01756 -0.00216 -0.00029 0.00108 -0.00028 187 3S 0.00258 0.00530 -0.00141 0.00220 -0.00001 188 3PX 0.00289 0.00031 -0.00015 0.00022 0.00002 189 3PY -0.00194 0.00324 -0.00062 -0.00030 0.00039 190 3PZ 0.01319 -0.00440 -0.00026 0.00082 -0.00046 191 4XX -0.00044 0.00019 0.00002 -0.00004 -0.00001 192 4YY -0.00073 0.00054 -0.00005 0.00008 -0.00004 193 4ZZ 0.00074 -0.00086 0.00001 -0.00010 0.00002 194 4XY 0.00003 0.00010 0.00000 0.00000 -0.00001 195 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00000 196 4YZ 0.00012 -0.00006 -0.00001 -0.00003 -0.00001 197 21 H 1S -0.00375 -0.00069 0.00000 0.00005 0.00000 198 2S -0.01213 -0.00226 -0.00004 0.00041 -0.00009 199 22 C 1S 0.00002 0.00020 0.00000 0.00000 0.00000 200 2S -0.00059 -0.00301 0.00002 0.00000 0.00000 201 2PX -0.00158 -0.00587 0.00000 -0.00001 0.00008 202 2PY -0.00027 -0.00185 0.00000 0.00000 -0.00001 203 2PZ -0.00084 0.00235 0.00008 -0.00001 -0.00003 204 3S 0.00333 -0.00674 0.00033 -0.00014 -0.00002 205 3PX -0.00032 -0.00957 -0.00001 -0.00014 0.00041 206 3PY -0.00335 -0.00115 -0.00005 0.00003 -0.00003 207 3PZ 0.00065 0.00369 0.00056 -0.00015 -0.00025 208 4XX 0.00000 0.00021 0.00000 0.00000 0.00000 209 4YY -0.00002 -0.00019 0.00000 0.00000 0.00000 210 4ZZ 0.00011 0.00030 0.00000 0.00000 0.00000 211 4XY -0.00006 0.00001 0.00000 0.00000 0.00000 212 4XZ 0.00006 0.00015 0.00000 0.00000 0.00000 213 4YZ -0.00004 0.00008 0.00000 0.00000 0.00000 214 23 H 1S 0.00010 0.00016 0.00000 0.00000 0.00000 215 2S 0.00122 0.00183 -0.00001 0.00000 0.00000 141 142 143 144 145 141 4XY 0.00076 142 4XZ 0.00000 0.00164 143 4YZ 0.00000 0.00000 0.00111 144 14 H 1S 0.00000 0.00172 0.00000 0.21329 145 2S 0.00000 0.00039 0.00000 0.10060 0.13978 146 15 H 1S 0.00000 0.00404 0.00000 -0.00043 -0.00636 147 2S 0.00000 0.00090 0.00000 -0.00632 -0.01599 148 16 C 1S -0.00002 -0.00001 -0.00008 0.00000 0.00013 149 2S 0.00028 0.00019 0.00144 -0.00009 -0.00182 150 2PX 0.00046 0.00016 0.00048 -0.00012 -0.00308 151 2PY 0.00031 0.00037 0.00153 -0.00010 -0.00138 152 2PZ 0.00054 -0.00002 0.00006 -0.00019 -0.00190 153 3S 0.00012 0.00004 0.00071 -0.00227 -0.01044 154 3PX 0.00059 0.00009 0.00020 -0.00092 -0.00477 155 3PY 0.00003 0.00005 0.00007 -0.00070 -0.00363 156 3PZ 0.00019 0.00000 0.00001 -0.00109 -0.00119 157 4XX 0.00000 0.00000 -0.00003 0.00003 0.00052 158 4YY -0.00002 0.00001 -0.00009 -0.00001 -0.00026 159 4ZZ -0.00002 -0.00002 0.00001 0.00000 -0.00007 160 4XY 0.00000 -0.00001 0.00001 0.00002 0.00001 161 4XZ -0.00001 -0.00001 0.00001 0.00003 0.00013 162 4YZ 0.00002 -0.00001 0.00004 0.00000 -0.00005 163 17 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00015 164 2S -0.00001 0.00000 -0.00013 -0.00012 -0.00084 165 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00001 0.00003 0.00001 0.00000 0.00018 167 2PX 0.00000 0.00002 0.00003 0.00000 0.00002 168 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 169 2PZ 0.00005 0.00012 0.00000 0.00000 0.00045 170 3S 0.00001 0.00008 0.00008 0.00013 0.00188 171 3PX -0.00004 -0.00001 0.00009 0.00002 -0.00029 172 3PY 0.00001 -0.00003 -0.00004 -0.00003 -0.00020 173 3PZ 0.00010 0.00022 -0.00002 0.00021 0.00284 174 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00000 -0.00011 182 20 C 1S -0.00002 -0.00001 -0.00008 0.00000 0.00013 183 2S 0.00028 0.00019 0.00144 -0.00009 -0.00182 184 2PX 0.00046 0.00016 0.00048 -0.00012 -0.00308 185 2PY 0.00031 0.00037 0.00153 -0.00010 -0.00138 186 2PZ 0.00054 -0.00002 0.00006 -0.00019 -0.00190 187 3S 0.00012 0.00004 0.00071 -0.00227 -0.01044 188 3PX 0.00059 0.00009 0.00020 -0.00092 -0.00477 189 3PY 0.00003 0.00005 0.00007 -0.00070 -0.00363 190 3PZ 0.00019 0.00000 0.00001 -0.00109 -0.00119 191 4XX 0.00000 0.00000 -0.00003 0.00003 0.00052 192 4YY -0.00002 0.00001 -0.00009 -0.00001 -0.00026 193 4ZZ -0.00002 -0.00002 0.00001 0.00000 -0.00007 194 4XY 0.00000 -0.00001 0.00001 0.00002 0.00001 195 4XZ -0.00001 -0.00001 0.00001 0.00003 0.00013 196 4YZ 0.00002 -0.00001 0.00004 0.00000 -0.00005 197 21 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00015 198 2S -0.00001 0.00000 -0.00013 -0.00012 -0.00084 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00001 0.00003 0.00001 0.00000 0.00018 201 2PX 0.00000 0.00002 0.00003 0.00000 0.00002 202 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 203 2PZ 0.00005 0.00012 0.00000 0.00000 0.00045 204 3S 0.00001 0.00008 0.00008 0.00013 0.00188 205 3PX -0.00004 -0.00001 0.00009 0.00002 -0.00029 206 3PY 0.00001 -0.00003 -0.00004 -0.00003 -0.00020 207 3PZ 0.00010 0.00022 -0.00002 0.00021 0.00284 208 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 209 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00001 0.00000 0.00000 0.00000 -0.00011 146 147 148 149 150 146 15 H 1S 0.20917 147 2S 0.10233 0.13898 148 16 C 1S 0.00000 0.00020 2.05588 149 2S -0.00019 -0.00344 -0.01390 0.33137 150 2PX 0.00004 0.00020 0.00000 0.00000 0.36492 151 2PY -0.00016 -0.00222 0.00000 0.00000 0.00000 152 2PZ -0.00005 -0.00269 0.00000 0.00000 0.00000 153 3S -0.00237 -0.00857 -0.03805 0.25401 0.00000 154 3PX 0.00022 0.00026 0.00000 0.00000 0.10895 155 3PY -0.00101 -0.00372 0.00000 0.00000 0.00000 156 3PZ -0.00139 -0.00529 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00004 -0.00095 -0.00812 0.00000 158 4YY -0.00001 -0.00028 -0.00152 0.00216 0.00000 159 4ZZ 0.00009 0.00068 -0.00101 -0.00708 0.00000 160 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 161 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 162 4YZ 0.00004 0.00001 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 -0.00003 -0.00213 0.03298 0.00306 164 2S -0.00004 -0.00036 -0.00137 0.01288 0.00078 165 18 C 1S 0.00000 0.00000 0.00000 -0.00045 -0.00153 166 2S 0.00000 -0.00004 -0.00049 0.01003 0.02457 167 2PX 0.00000 0.00010 -0.00161 0.02420 0.01110 168 2PY 0.00000 0.00003 -0.00029 0.00507 0.01117 169 2PZ -0.00002 -0.00055 -0.00069 0.01082 0.04406 170 3S 0.00003 0.00084 0.00086 0.00257 0.01024 171 3PX 0.00027 0.00045 -0.00057 0.01205 -0.00047 172 3PY 0.00002 0.00005 -0.00027 0.00199 0.00775 173 3PZ -0.00120 -0.00180 0.00043 0.00073 0.01847 174 4XX 0.00000 0.00000 -0.00006 0.00108 -0.00085 175 4YY 0.00000 0.00000 0.00001 -0.00059 -0.00079 176 4ZZ 0.00000 -0.00003 -0.00001 0.00013 0.00052 177 4XY 0.00000 0.00000 -0.00005 0.00055 0.00037 178 4XZ 0.00000 -0.00002 -0.00012 0.00128 0.00088 179 4YZ 0.00000 -0.00001 -0.00003 0.00031 0.00067 180 19 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00035 181 2S -0.00001 -0.00016 0.00020 -0.00277 -0.00599 182 20 C 1S 0.00000 0.00020 0.00000 0.00000 0.00000 183 2S -0.00019 -0.00344 0.00000 -0.00018 0.00000 184 2PX 0.00004 0.00020 0.00000 0.00000 -0.00025 185 2PY -0.00016 -0.00222 0.00000 -0.00055 0.00000 186 2PZ -0.00005 -0.00269 0.00000 0.00000 0.00000 187 3S -0.00237 -0.00857 0.00018 -0.00251 0.00000 188 3PX 0.00022 0.00026 0.00000 0.00000 -0.00421 189 3PY -0.00101 -0.00372 0.00029 -0.00282 0.00000 190 3PZ -0.00139 -0.00529 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 192 4YY -0.00001 -0.00028 0.00000 0.00010 0.00000 193 4ZZ 0.00009 0.00068 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 195 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 196 4YZ 0.00004 0.00001 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 198 2S -0.00004 -0.00036 0.00000 0.00017 0.00002 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00004 0.00000 -0.00023 -0.00020 201 2PX 0.00000 0.00010 0.00000 -0.00014 0.00001 202 2PY 0.00000 0.00003 0.00000 -0.00045 -0.00045 203 2PZ -0.00002 -0.00055 0.00000 -0.00010 -0.00007 204 3S 0.00003 0.00084 0.00005 -0.00233 0.00232 205 3PX 0.00027 0.00045 -0.00004 -0.00014 0.00015 206 3PY 0.00002 0.00005 0.00007 -0.00249 0.00083 207 3PZ -0.00120 -0.00180 -0.00001 -0.00013 0.00081 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 209 4YY 0.00000 0.00000 0.00000 0.00004 0.00005 210 4ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00001 211 4XY 0.00000 0.00000 0.00000 0.00004 0.00001 212 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 213 4YZ 0.00000 -0.00001 0.00000 0.00002 0.00009 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S -0.00001 -0.00016 -0.00001 0.00018 0.00028 151 152 153 154 155 151 2PY 0.42724 152 2PZ 0.00000 0.35264 153 3S 0.00000 0.00000 0.34823 154 3PX 0.00000 0.00000 0.00000 0.12347 155 3PY 0.07727 0.00000 0.00000 0.00000 0.05500 156 3PZ 0.00000 0.09448 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00815 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00396 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00504 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.09119 0.00516 0.05175 0.00082 0.03928 164 2S 0.05326 0.00338 0.03045 -0.00109 0.03042 165 18 C 1S -0.00024 -0.00083 -0.00050 -0.00113 -0.00037 166 2S 0.00323 0.01297 0.01227 0.01518 0.00423 167 2PX 0.00781 0.04061 0.03048 -0.00002 0.00509 168 2PY -0.00073 0.00541 0.00116 0.00500 0.00401 169 2PZ 0.00278 -0.00033 0.00464 0.02362 -0.00033 170 3S 0.00561 0.00960 -0.01656 -0.00450 0.00367 171 3PX 0.00358 0.01835 0.02074 0.00735 0.00310 172 3PY 0.00381 0.00299 -0.00059 0.00626 0.00588 173 3PZ 0.00062 0.00380 -0.01149 0.01675 -0.00172 174 4XX 0.00062 0.00157 0.00173 -0.00119 0.00018 175 4YY 0.00004 -0.00050 -0.00122 -0.00066 -0.00025 176 4ZZ 0.00018 -0.00045 -0.00018 0.00120 -0.00003 177 4XY 0.00030 0.00061 0.00033 0.00001 0.00020 178 4XZ 0.00075 -0.00004 0.00037 0.00002 0.00008 179 4YZ 0.00020 0.00003 0.00025 0.00020 -0.00003 180 19 H 1S 0.00000 -0.00022 -0.00359 -0.00280 0.00013 181 2S -0.00015 -0.00349 -0.01410 -0.01157 0.00026 182 20 C 1S 0.00000 0.00000 0.00018 0.00000 0.00029 183 2S -0.00055 0.00000 -0.00251 0.00000 -0.00282 184 2PX 0.00000 0.00000 0.00000 -0.00421 0.00000 185 2PY -0.00120 0.00000 -0.00475 0.00000 -0.00194 186 2PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 187 3S -0.00475 0.00000 -0.00609 0.00000 -0.00411 188 3PX 0.00000 0.00000 0.00000 -0.01653 0.00000 189 3PY -0.00194 0.00000 -0.00411 0.00000 0.00166 190 3PZ 0.00000 -0.00261 0.00000 0.00000 0.00000 191 4XX -0.00001 0.00000 -0.00022 0.00000 -0.00042 192 4YY 0.00040 0.00000 0.00080 0.00000 0.00116 193 4ZZ -0.00002 0.00000 -0.00005 0.00000 -0.00010 194 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00012 0.00001 0.00015 198 2S 0.00049 0.00000 0.00188 0.00017 0.00224 199 22 C 1S 0.00000 0.00000 0.00010 0.00006 0.00008 200 2S -0.00046 -0.00005 -0.00270 -0.00163 -0.00201 201 2PX -0.00027 0.00004 -0.00178 0.00000 0.00076 202 2PY -0.00043 -0.00027 0.00009 -0.00165 0.00288 203 2PZ -0.00015 0.00001 -0.00285 -0.00152 -0.00306 204 3S -0.00784 0.00025 -0.00575 0.00656 -0.01062 205 3PX -0.00131 0.00024 -0.00012 -0.00236 0.00252 206 3PY -0.00408 -0.00075 0.00124 0.00290 0.00037 207 3PZ -0.00037 -0.00042 -0.00479 -0.00073 -0.00477 208 4XX 0.00000 -0.00001 -0.00005 0.00017 0.00001 209 4YY 0.00008 0.00003 0.00038 0.00006 0.00038 210 4ZZ 0.00001 0.00000 0.00004 -0.00014 -0.00011 211 4XY 0.00009 0.00008 0.00026 0.00000 0.00016 212 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 213 4YZ 0.00004 0.00000 0.00005 0.00024 0.00003 214 23 H 1S 0.00000 0.00000 0.00014 0.00016 0.00003 215 2S 0.00020 0.00010 0.00191 0.00198 0.00067 156 157 158 159 160 156 3PZ 0.08841 157 4XX 0.00000 0.00154 158 4YY 0.00000 -0.00027 0.00174 159 4ZZ 0.00000 0.00007 -0.00014 0.00111 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00062 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00303 -0.00111 0.00585 -0.00102 0.00034 164 2S 0.00352 -0.00199 0.00496 -0.00177 0.00007 165 18 C 1S -0.00046 -0.00007 0.00001 0.00000 -0.00005 166 2S 0.00539 0.00120 -0.00062 -0.00008 0.00053 167 2PX 0.01900 -0.00106 -0.00057 0.00027 0.00043 168 2PY 0.00229 0.00056 0.00003 0.00002 0.00039 169 2PZ 0.00302 0.00226 -0.00052 -0.00054 0.00076 170 3S 0.00515 0.00227 -0.00248 0.00087 0.00011 171 3PX 0.01574 -0.00134 -0.00055 0.00130 0.00000 172 3PY 0.00141 0.00047 -0.00021 -0.00016 0.00011 173 3PZ 0.01117 0.00229 -0.00075 -0.00091 0.00009 174 4XX 0.00145 -0.00004 -0.00003 0.00004 -0.00004 175 4YY -0.00054 -0.00002 0.00003 0.00000 0.00000 176 4ZZ -0.00077 -0.00001 0.00001 -0.00001 -0.00003 177 4XY 0.00011 0.00001 0.00000 -0.00005 -0.00002 178 4XZ 0.00004 0.00001 -0.00004 -0.00001 -0.00001 179 4YZ 0.00001 -0.00006 0.00000 -0.00001 -0.00002 180 19 H 1S -0.00131 0.00002 0.00000 0.00002 0.00001 181 2S -0.00395 0.00002 -0.00004 0.00027 0.00003 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00010 0.00000 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 2PY 0.00000 -0.00001 0.00040 -0.00002 0.00000 186 2PZ -0.00261 0.00000 0.00000 0.00000 0.00000 187 3S 0.00000 -0.00022 0.00080 -0.00005 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 189 3PY 0.00000 -0.00042 0.00116 -0.00010 0.00000 190 3PZ -0.00772 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 198 2S 0.00001 0.00000 -0.00003 0.00001 0.00000 199 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 200 2S -0.00027 0.00000 0.00004 0.00000 0.00003 201 2PX -0.00024 -0.00002 0.00005 0.00001 0.00000 202 2PY -0.00152 -0.00001 0.00013 -0.00001 0.00014 203 2PZ -0.00016 0.00004 -0.00001 0.00000 0.00002 204 3S -0.00054 0.00015 0.00030 -0.00016 0.00016 205 3PX -0.00089 -0.00016 0.00013 0.00010 0.00000 206 3PY -0.00195 -0.00009 0.00058 -0.00020 0.00017 207 3PZ -0.00149 0.00040 -0.00021 -0.00011 0.00004 208 4XX -0.00007 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00003 0.00000 -0.00001 0.00000 0.00001 210 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 212 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 215 2S 0.00051 0.00000 -0.00001 -0.00001 -0.00001 161 162 163 164 165 161 4XZ 0.00068 162 4YZ 0.00000 0.00095 163 17 H 1S -0.00001 0.00097 0.21329 164 2S -0.00001 0.00020 0.10023 0.13687 165 18 C 1S -0.00013 -0.00002 0.00000 0.00013 2.05350 166 2S 0.00143 0.00030 -0.00014 -0.00188 -0.01403 167 2PX 0.00111 0.00074 -0.00020 -0.00198 0.00000 168 2PY 0.00043 0.00022 -0.00026 -0.00394 0.00000 169 2PZ -0.00001 0.00004 -0.00010 -0.00125 0.00000 170 3S 0.00045 0.00002 -0.00389 -0.01348 -0.03069 171 3PX 0.00003 0.00008 -0.00182 -0.00444 0.00000 172 3PY 0.00008 0.00001 -0.00026 -0.00136 0.00000 173 3PZ 0.00008 0.00002 -0.00108 -0.00280 0.00000 174 4XX 0.00000 -0.00002 -0.00001 -0.00031 -0.00122 175 4YY -0.00003 0.00000 0.00004 0.00058 -0.00138 176 4ZZ -0.00001 -0.00001 0.00000 -0.00004 -0.00116 177 4XY -0.00002 -0.00002 0.00003 0.00005 0.00000 178 4XZ 0.00005 -0.00002 -0.00001 -0.00008 0.00000 179 4YZ 0.00001 -0.00001 0.00003 0.00012 0.00000 180 19 H 1S 0.00002 0.00000 0.00000 -0.00041 -0.00209 181 2S 0.00001 0.00003 -0.00043 -0.00263 -0.00126 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00017 0.00000 184 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 185 2PY 0.00000 0.00000 0.00000 0.00049 0.00000 186 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 3S 0.00000 0.00000 0.00012 0.00188 0.00010 188 3PX 0.00000 0.00000 0.00001 0.00017 0.00006 189 3PY 0.00000 0.00000 0.00015 0.00224 0.00008 190 3PZ 0.00000 -0.00003 0.00001 0.00001 0.00001 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 -0.00012 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00003 0.00000 0.00016 -0.00051 201 2PX 0.00001 0.00003 0.00000 0.00012 0.00000 202 2PY 0.00000 0.00009 0.00000 0.00049 -0.00268 203 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 204 3S -0.00001 0.00015 0.00017 0.00219 -0.00011 205 3PX 0.00001 0.00007 0.00003 0.00082 0.00000 206 3PY -0.00001 0.00013 0.00032 0.00324 -0.00143 207 3PZ 0.00002 0.00001 -0.00004 -0.00068 0.00000 208 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00028 210 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 211 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00001 0.00000 -0.00010 0.00017 166 167 168 169 170 166 2S 0.33137 167 2PX 0.00000 0.37395 168 2PY 0.00000 0.00000 0.41906 169 2PZ 0.00000 0.00000 0.00000 0.37854 170 3S 0.20794 0.00000 0.00000 0.00000 0.26431 171 3PX 0.00000 0.08652 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.07751 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.10541 0.00000 174 4XX -0.00487 0.00000 0.00000 0.00000 -0.00234 175 4YY -0.00167 0.00000 0.00000 0.00000 -0.00098 176 4ZZ -0.00586 0.00000 0.00000 0.00000 -0.00365 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.03229 0.03351 0.03329 0.03207 0.04924 181 2S 0.01156 0.02101 0.02026 0.02053 0.04173 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 183 2S -0.00023 -0.00014 -0.00045 -0.00010 -0.00233 184 2PX -0.00020 0.00001 -0.00045 -0.00007 0.00232 185 2PY -0.00046 -0.00027 -0.00043 -0.00015 -0.00784 186 2PZ -0.00005 0.00004 -0.00027 0.00001 0.00025 187 3S -0.00270 -0.00178 0.00009 -0.00285 -0.00575 188 3PX -0.00163 0.00000 -0.00165 -0.00152 0.00656 189 3PY -0.00202 0.00076 0.00288 -0.00306 -0.01062 190 3PZ -0.00027 -0.00024 -0.00152 -0.00016 -0.00054 191 4XX 0.00000 -0.00002 -0.00001 0.00004 0.00015 192 4YY 0.00004 0.00005 0.00013 -0.00001 0.00030 193 4ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00016 194 4XY 0.00003 0.00000 0.00014 0.00002 0.00016 195 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00001 196 4YZ 0.00003 0.00003 0.00009 0.00000 0.00015 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 198 2S 0.00016 0.00012 0.00049 -0.00006 0.00219 199 22 C 1S -0.00051 0.00000 -0.00268 0.00000 -0.00011 200 2S 0.01028 0.00000 0.04097 0.00000 0.01191 201 2PX 0.00000 0.01045 0.00000 0.00000 0.00000 202 2PY 0.04097 0.00000 0.09966 0.00000 0.02891 203 2PZ 0.00000 0.00000 0.00000 0.01327 0.00000 204 3S 0.01191 0.00000 0.02891 0.00000 -0.00801 205 3PX 0.00000 0.01694 0.00000 0.00000 0.00000 206 3PY 0.02198 0.00000 0.01817 0.00000 0.00597 207 3PZ 0.00000 0.00000 0.00000 0.02476 0.00000 208 4XX -0.00050 0.00000 -0.00124 0.00000 -0.00166 209 4YY 0.00379 0.00000 0.00251 0.00000 0.00355 210 4ZZ -0.00048 0.00000 -0.00107 0.00000 -0.00106 211 4XY 0.00000 0.00207 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00216 0.00000 214 23 H 1S -0.00014 -0.00006 -0.00049 -0.00004 -0.00377 215 2S -0.00239 -0.00094 -0.00739 -0.00098 -0.01524 171 172 173 174 175 171 3PX 0.08671 172 3PY 0.00000 0.05455 173 3PZ 0.00000 0.00000 0.11047 174 4XX 0.00000 0.00000 0.00000 0.00095 175 4YY 0.00000 0.00000 0.00000 -0.00012 0.00112 176 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00004 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.01230 0.01321 0.01384 -0.00001 -0.00034 181 2S 0.00871 0.00979 0.01226 0.00063 -0.00034 182 20 C 1S -0.00004 0.00007 -0.00001 0.00000 0.00000 183 2S -0.00014 -0.00249 -0.00013 0.00000 0.00004 184 2PX 0.00015 0.00083 0.00081 0.00001 0.00005 185 2PY -0.00131 -0.00408 -0.00037 0.00000 0.00008 186 2PZ 0.00024 -0.00075 -0.00042 -0.00001 0.00003 187 3S -0.00012 0.00124 -0.00479 -0.00005 0.00038 188 3PX -0.00236 0.00290 -0.00073 0.00017 0.00006 189 3PY 0.00252 0.00037 -0.00477 0.00001 0.00038 190 3PZ -0.00089 -0.00195 -0.00149 -0.00007 0.00003 191 4XX -0.00016 -0.00009 0.00040 0.00000 0.00000 192 4YY 0.00013 0.00058 -0.00021 0.00000 -0.00001 193 4ZZ 0.00010 -0.00020 -0.00011 0.00000 0.00000 194 4XY 0.00000 0.00017 0.00004 0.00000 0.00001 195 4XZ 0.00001 -0.00001 0.00002 0.00000 0.00000 196 4YZ 0.00007 0.00013 0.00001 0.00000 0.00000 197 21 H 1S 0.00003 0.00032 -0.00004 0.00000 0.00000 198 2S 0.00082 0.00324 -0.00068 0.00000 -0.00002 199 22 C 1S 0.00000 -0.00143 0.00000 0.00000 -0.00028 200 2S 0.00000 0.02198 0.00000 -0.00050 0.00379 201 2PX 0.01694 0.00000 0.00000 0.00000 0.00000 202 2PY 0.00000 0.01817 0.00000 -0.00124 0.00251 203 2PZ 0.00000 0.00000 0.02476 0.00000 0.00000 204 3S 0.00000 0.00597 0.00000 -0.00166 0.00355 205 3PX 0.01839 0.00000 0.00000 0.00000 0.00000 206 3PY 0.00000 0.00220 0.00000 -0.00153 0.00086 207 3PZ 0.00000 0.00000 0.04206 0.00000 0.00000 208 4XX 0.00000 -0.00153 0.00000 0.00002 -0.00003 209 4YY 0.00000 0.00086 0.00000 -0.00003 -0.00008 210 4ZZ 0.00000 -0.00089 0.00000 0.00001 -0.00004 211 4XY 0.00077 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00100 0.00000 0.00000 214 23 H 1S 0.00007 -0.00364 0.00007 0.00000 0.00001 215 2S 0.00047 -0.01304 -0.00051 0.00016 -0.00032 176 177 178 179 180 176 4ZZ 0.00080 177 4XY 0.00000 0.00112 178 4XZ 0.00000 0.00000 0.00077 179 4YZ 0.00000 0.00000 0.00000 0.00107 180 19 H 1S 0.00021 0.00198 0.00152 0.00192 0.21483 181 2S 0.00095 0.00042 0.00024 0.00042 0.10767 182 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00004 0.00000 0.00002 0.00000 184 2PX -0.00001 0.00001 0.00000 0.00009 0.00000 185 2PY 0.00001 0.00009 0.00001 0.00004 0.00000 186 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 187 3S 0.00004 0.00026 0.00000 0.00005 0.00014 188 3PX -0.00014 0.00000 0.00000 0.00024 0.00016 189 3PY -0.00011 0.00016 -0.00002 0.00003 0.00003 190 3PZ 0.00006 0.00017 -0.00001 0.00003 0.00006 191 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 193 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 199 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S -0.00048 0.00000 0.00000 0.00000 -0.00014 201 2PX 0.00000 0.00207 0.00000 0.00000 -0.00006 202 2PY -0.00107 0.00000 0.00000 0.00000 -0.00049 203 2PZ 0.00000 0.00000 0.00000 0.00216 -0.00004 204 3S -0.00106 0.00000 0.00000 0.00000 -0.00377 205 3PX 0.00000 0.00077 0.00000 0.00000 0.00007 206 3PY -0.00089 0.00000 0.00000 0.00000 -0.00364 207 3PZ 0.00000 0.00000 0.00000 0.00100 0.00007 208 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 209 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 210 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 211 4XY 0.00000 -0.00012 0.00000 0.00000 0.00003 212 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00002 214 23 H 1S 0.00000 0.00003 0.00000 0.00002 0.00000 215 2S 0.00018 0.00014 0.00001 0.00013 -0.00039 181 182 183 184 185 181 2S 0.14590 182 20 C 1S -0.00001 2.05588 183 2S 0.00018 -0.01390 0.33137 184 2PX 0.00028 0.00000 0.00000 0.36493 185 2PY 0.00020 0.00000 0.00000 0.00000 0.42724 186 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 187 3S 0.00191 -0.03805 0.25401 0.00000 0.00000 188 3PX 0.00198 0.00000 0.00000 0.10895 0.00000 189 3PY 0.00067 0.00000 0.00000 0.00000 0.07727 190 3PZ 0.00051 0.00000 0.00000 0.00000 0.00000 191 4XX 0.00000 -0.00095 -0.00812 0.00000 0.00000 192 4YY -0.00001 -0.00152 0.00216 0.00000 0.00000 193 4ZZ -0.00001 -0.00101 -0.00708 0.00000 0.00000 194 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00000 -0.00213 0.03297 0.00305 0.09119 198 2S -0.00010 -0.00137 0.01288 0.00078 0.05326 199 22 C 1S 0.00017 0.00000 -0.00045 -0.00153 -0.00024 200 2S -0.00239 -0.00049 0.01003 0.02457 0.00324 201 2PX -0.00094 -0.00161 0.02420 0.01110 0.00781 202 2PY -0.00739 -0.00029 0.00507 0.01117 -0.00073 203 2PZ -0.00098 -0.00069 0.01082 0.04406 0.00278 204 3S -0.01524 0.00086 0.00257 0.01024 0.00561 205 3PX 0.00047 -0.00057 0.01205 -0.00047 0.00358 206 3PY -0.01304 -0.00027 0.00199 0.00775 0.00381 207 3PZ -0.00051 0.00043 0.00073 0.01847 0.00063 208 4XX 0.00016 -0.00006 0.00108 -0.00086 0.00062 209 4YY -0.00032 0.00001 -0.00059 -0.00079 0.00004 210 4ZZ 0.00018 -0.00001 0.00013 0.00052 0.00018 211 4XY 0.00014 -0.00005 0.00055 0.00037 0.00030 212 4XZ 0.00001 -0.00012 0.00128 0.00088 0.00075 213 4YZ 0.00013 -0.00003 0.00031 0.00067 0.00020 214 23 H 1S -0.00039 0.00000 -0.00014 -0.00035 0.00000 215 2S -0.00245 0.00020 -0.00277 -0.00599 -0.00015 186 187 188 189 190 186 2PZ 0.35264 187 3S 0.00000 0.34824 188 3PX 0.00000 0.00000 0.12347 189 3PY 0.00000 0.00000 0.00000 0.05500 190 3PZ 0.09448 0.00000 0.00000 0.00000 0.08840 191 4XX 0.00000 -0.00815 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00396 0.00000 0.00000 0.00000 193 4ZZ 0.00000 -0.00504 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00516 0.05175 0.00081 0.03928 0.00303 198 2S 0.00338 0.03045 -0.00109 0.03042 0.00352 199 22 C 1S -0.00083 -0.00050 -0.00113 -0.00037 -0.00046 200 2S 0.01297 0.01227 0.01518 0.00423 0.00539 201 2PX 0.04060 0.03048 -0.00002 0.00509 0.01899 202 2PY 0.00541 0.00116 0.00500 0.00400 0.00229 203 2PZ -0.00033 0.00463 0.02362 -0.00033 0.00302 204 3S 0.00960 -0.01656 -0.00450 0.00367 0.00515 205 3PX 0.01835 0.02074 0.00735 0.00310 0.01573 206 3PY 0.00299 -0.00059 0.00626 0.00588 0.00141 207 3PZ 0.00380 -0.01149 0.01675 -0.00171 0.01117 208 4XX 0.00157 0.00173 -0.00119 0.00018 0.00145 209 4YY -0.00050 -0.00122 -0.00066 -0.00025 -0.00054 210 4ZZ -0.00045 -0.00018 0.00120 -0.00003 -0.00077 211 4XY 0.00061 0.00033 0.00001 0.00020 0.00011 212 4XZ -0.00004 0.00037 0.00002 0.00008 0.00004 213 4YZ 0.00003 0.00025 0.00020 -0.00003 0.00001 214 23 H 1S -0.00022 -0.00359 -0.00280 0.00013 -0.00131 215 2S -0.00349 -0.01410 -0.01157 0.00026 -0.00395 191 192 193 194 195 191 4XX 0.00154 192 4YY -0.00027 0.00174 193 4ZZ 0.00007 -0.00014 0.00111 194 4XY 0.00000 0.00000 0.00000 0.00062 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S -0.00111 0.00585 -0.00102 0.00034 -0.00001 198 2S -0.00199 0.00496 -0.00177 0.00007 -0.00001 199 22 C 1S -0.00007 0.00001 0.00000 -0.00005 -0.00013 200 2S 0.00120 -0.00062 -0.00008 0.00053 0.00143 201 2PX -0.00106 -0.00057 0.00027 0.00043 0.00111 202 2PY 0.00056 0.00003 0.00002 0.00039 0.00043 203 2PZ 0.00226 -0.00052 -0.00054 0.00076 -0.00001 204 3S 0.00227 -0.00248 0.00087 0.00011 0.00045 205 3PX -0.00134 -0.00055 0.00130 0.00000 0.00003 206 3PY 0.00047 -0.00021 -0.00016 0.00011 0.00008 207 3PZ 0.00229 -0.00075 -0.00091 0.00009 0.00008 208 4XX -0.00004 -0.00003 0.00004 -0.00004 0.00000 209 4YY -0.00002 0.00003 0.00000 0.00000 -0.00003 210 4ZZ -0.00001 0.00001 -0.00001 -0.00003 -0.00001 211 4XY 0.00001 0.00000 -0.00005 -0.00002 -0.00002 212 4XZ 0.00001 -0.00004 -0.00001 -0.00001 0.00005 213 4YZ -0.00006 0.00000 -0.00001 -0.00002 0.00001 214 23 H 1S 0.00002 0.00000 0.00002 0.00001 0.00002 215 2S 0.00002 -0.00004 0.00027 0.00003 0.00001 196 197 198 199 200 196 4YZ 0.00095 197 21 H 1S 0.00098 0.21329 198 2S 0.00020 0.10023 0.13687 199 22 C 1S -0.00002 0.00000 0.00013 2.05350 200 2S 0.00030 -0.00014 -0.00188 -0.01403 0.33137 201 2PX 0.00074 -0.00020 -0.00198 0.00000 0.00000 202 2PY 0.00022 -0.00026 -0.00394 0.00000 0.00000 203 2PZ 0.00004 -0.00010 -0.00125 0.00000 0.00000 204 3S 0.00002 -0.00389 -0.01348 -0.03069 0.20794 205 3PX 0.00008 -0.00182 -0.00444 0.00000 0.00000 206 3PY 0.00001 -0.00026 -0.00136 0.00000 0.00000 207 3PZ 0.00002 -0.00108 -0.00280 0.00000 0.00000 208 4XX -0.00002 -0.00001 -0.00031 -0.00122 -0.00487 209 4YY 0.00000 0.00004 0.00058 -0.00138 -0.00167 210 4ZZ -0.00001 0.00000 -0.00004 -0.00116 -0.00586 211 4XY -0.00002 0.00003 0.00005 0.00000 0.00000 212 4XZ -0.00002 -0.00001 -0.00008 0.00000 0.00000 213 4YZ -0.00001 0.00003 0.00012 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 -0.00041 -0.00209 0.03229 215 2S 0.00003 -0.00043 -0.00263 -0.00126 0.01156 201 202 203 204 205 201 2PX 0.37395 202 2PY 0.00000 0.41906 203 2PZ 0.00000 0.00000 0.37854 204 3S 0.00000 0.00000 0.00000 0.26431 205 3PX 0.08651 0.00000 0.00000 0.00000 0.08670 206 3PY 0.00000 0.07751 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.10541 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 -0.00234 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00098 0.00000 210 4ZZ 0.00000 0.00000 0.00000 -0.00365 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.03352 0.03328 0.03207 0.04924 0.01230 215 2S 0.02102 0.02026 0.02053 0.04173 0.00871 206 207 208 209 210 206 3PY 0.05455 207 3PZ 0.00000 0.11047 208 4XX 0.00000 0.00000 0.00095 209 4YY 0.00000 0.00000 -0.00012 0.00112 210 4ZZ 0.00000 0.00000 0.00008 -0.00004 0.00080 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.01321 0.01384 -0.00001 -0.00034 0.00021 215 2S 0.00979 0.01226 0.00063 -0.00034 0.00095 211 212 213 214 215 211 4XY 0.00112 212 4XZ 0.00000 0.00077 213 4YZ 0.00000 0.00000 0.00107 214 23 H 1S 0.00198 0.00152 0.00192 0.21483 215 2S 0.00042 0.00024 0.00042 0.10767 0.14590 Gross orbital populations: 1 1 1 C 1S 1.99233 2 2S 0.72860 3 2PX 0.66084 4 2PY 0.73743 5 2PZ 0.57482 6 3S 0.38514 7 3PX 0.15525 8 3PY 0.02520 9 3PZ 0.23247 10 4XX -0.01075 11 4YY 0.01156 12 4ZZ -0.01910 13 4XY 0.03260 14 4XZ 0.00524 15 4YZ 0.02440 16 2 C 1S 1.99267 17 2S 0.69752 18 2PX 0.63961 19 2PY 0.75036 20 2PZ 0.66104 21 3S 0.61614 22 3PX 0.31608 23 3PY 0.19006 24 3PZ 0.35146 25 4XX -0.01128 26 4YY 0.00194 27 4ZZ -0.00625 28 4XY 0.00870 29 4XZ 0.00525 30 4YZ 0.00960 31 3 C 1S 1.99267 32 2S 0.69752 33 2PX 0.63962 34 2PY 0.75036 35 2PZ 0.66103 36 3S 0.61613 37 3PX 0.31607 38 3PY 0.19007 39 3PZ 0.35147 40 4XX -0.01128 41 4YY 0.00194 42 4ZZ -0.00626 43 4XY 0.00870 44 4XZ 0.00525 45 4YZ 0.00960 46 4 C 1S 1.99233 47 2S 0.72860 48 2PX 0.66084 49 2PY 0.73743 50 2PZ 0.57482 51 3S 0.38514 52 3PX 0.15525 53 3PY 0.02520 54 3PZ 0.23246 55 4XX -0.01075 56 4YY 0.01156 57 4ZZ -0.01910 58 4XY 0.03260 59 4XZ 0.00524 60 4YZ 0.02441 61 5 C 1S 1.99202 62 2S 0.71540 63 2PX 0.66492 64 2PY 0.78493 65 2PZ 0.60996 66 3S 0.57185 67 3PX 0.29893 68 3PY 0.17655 69 3PZ 0.34599 70 4XX -0.00554 71 4YY 0.00401 72 4ZZ -0.01446 73 4XY 0.01135 74 4XZ 0.00470 75 4YZ 0.00880 76 6 C 1S 1.99202 77 2S 0.71540 78 2PX 0.66493 79 2PY 0.78494 80 2PZ 0.60996 81 3S 0.57185 82 3PX 0.29892 83 3PY 0.17655 84 3PZ 0.34599 85 4XX -0.00554 86 4YY 0.00401 87 4ZZ -0.01446 88 4XY 0.01135 89 4XZ 0.00470 90 4YZ 0.00880 91 7 H 1S 0.52858 92 2S 0.30807 93 8 H 1S 0.52858 94 2S 0.30807 95 9 H 1S 0.52716 96 2S 0.31106 97 10 H 1S 0.52716 98 2S 0.31106 99 11 O 1S 1.99244 100 2S 0.90618 101 2PX 1.02999 102 2PY 0.91902 103 2PZ 0.90993 104 3S 1.06530 105 3PX 0.64635 106 3PY 0.44312 107 3PZ 0.58713 108 4XX -0.01416 109 4YY -0.00029 110 4ZZ -0.01180 111 4XY 0.00789 112 4XZ 0.00024 113 4YZ 0.00904 114 12 O 1S 1.99244 115 2S 0.90618 116 2PX 1.03000 117 2PY 0.91902 118 2PZ 0.90992 119 3S 1.06530 120 3PX 0.64636 121 3PY 0.44312 122 3PZ 0.58712 123 4XX -0.01416 124 4YY -0.00029 125 4ZZ -0.01180 126 4XY 0.00789 127 4XZ 0.00024 128 4YZ 0.00904 129 13 C 1S 1.99220 130 2S 0.68619 131 2PX 0.73581 132 2PY 0.67646 133 2PZ 0.71076 134 3S 0.59783 135 3PX 0.35506 136 3PY 0.25504 137 3PZ 0.27521 138 4XX 0.00817 139 4YY -0.00785 140 4ZZ 0.00045 141 4XY 0.00609 142 4XZ 0.01175 143 4YZ 0.01008 144 14 H 1S 0.52765 145 2S 0.30731 146 15 H 1S 0.51601 147 2S 0.30093 148 16 C 1S 1.99268 149 2S 0.71016 150 2PX 0.63474 151 2PY 0.74987 152 2PZ 0.62108 153 3S 0.61798 154 3PX 0.30492 155 3PY 0.23011 156 3PZ 0.27441 157 4XX -0.01241 158 4YY 0.01450 159 4ZZ -0.01225 160 4XY 0.00565 161 4XZ 0.00618 162 4YZ 0.00832 163 17 H 1S 0.52646 164 2S 0.30579 165 18 C 1S 1.99202 166 2S 0.71243 167 2PX 0.66168 168 2PY 0.75217 169 2PZ 0.65508 170 3S 0.51498 171 3PX 0.26488 172 3PY 0.20136 173 3PZ 0.32589 174 4XX -0.00671 175 4YY 0.00277 176 4ZZ -0.01065 177 4XY 0.00964 178 4XZ 0.00627 179 4YZ 0.00894 180 19 H 1S 0.52923 181 2S 0.32574 182 20 C 1S 1.99268 183 2S 0.71016 184 2PX 0.63475 185 2PY 0.74987 186 2PZ 0.62108 187 3S 0.61799 188 3PX 0.30491 189 3PY 0.23010 190 3PZ 0.27441 191 4XX -0.01241 192 4YY 0.01450 193 4ZZ -0.01225 194 4XY 0.00565 195 4XZ 0.00618 196 4YZ 0.00832 197 21 H 1S 0.52646 198 2S 0.30580 199 22 C 1S 1.99202 200 2S 0.71243 201 2PX 0.66168 202 2PY 0.75217 203 2PZ 0.65507 204 3S 0.51497 205 3PX 0.26487 206 3PY 0.20136 207 3PZ 0.32588 208 4XX -0.00671 209 4YY 0.00276 210 4ZZ -0.01065 211 4XY 0.00965 212 4XZ 0.00627 213 4YZ 0.00894 214 23 H 1S 0.52923 215 2S 0.32574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407489 0.350936 -0.006520 -0.018529 -0.015870 0.372375 2 C 0.350936 5.421728 0.303593 -0.006518 -0.001140 -0.109486 3 C -0.006520 0.303593 5.421730 0.350946 -0.109484 -0.001138 4 C -0.018529 -0.006518 0.350946 4.407480 0.372370 -0.015871 5 C -0.015870 -0.001140 -0.109484 0.372370 5.250448 0.415608 6 C 0.372375 -0.109486 -0.001138 -0.015871 0.415608 5.250438 7 H -0.031536 0.351082 -0.030755 0.002516 -0.000556 0.006352 8 H 0.002516 -0.030755 0.351080 -0.031537 0.006352 -0.000556 9 H 0.003337 -0.000713 0.006804 -0.031637 0.342215 -0.034470 10 H -0.031637 0.006804 -0.000713 0.003337 -0.034471 0.342215 11 O -0.000067 0.005181 -0.073558 0.509317 -0.066250 0.005980 12 O 0.509318 -0.073559 0.005181 -0.000067 0.005980 -0.066248 13 C -0.005192 -0.012456 -0.012457 -0.005191 -0.003433 -0.003432 14 H -0.000044 -0.004802 -0.004802 -0.000044 0.008236 0.008237 15 H 0.000066 0.003330 0.003330 0.000066 -0.000002 -0.000002 16 C 0.000200 -0.031483 0.100138 -0.002303 -0.000193 -0.000596 17 H 0.000022 0.001405 -0.018321 0.000713 0.000270 -0.000072 18 C 0.000427 -0.024396 -0.007267 0.000363 0.000027 -0.000022 19 H 0.000006 -0.000167 -0.000248 -0.000049 0.000002 0.000000 20 C -0.002304 0.100147 -0.031480 0.000200 -0.000596 -0.000192 21 H 0.000713 -0.018313 0.001404 0.000022 -0.000072 0.000270 22 C 0.000363 -0.007267 -0.024392 0.000426 -0.000022 0.000027 23 H -0.000049 -0.000248 -0.000167 0.000006 0.000000 0.000002 7 8 9 10 11 12 1 C -0.031536 0.002516 0.003337 -0.031637 -0.000067 0.509318 2 C 0.351082 -0.030755 -0.000713 0.006804 0.005181 -0.073559 3 C -0.030755 0.351080 0.006804 -0.000713 -0.073558 0.005181 4 C 0.002516 -0.031537 -0.031637 0.003337 0.509317 -0.000067 5 C -0.000556 0.006352 0.342215 -0.034471 -0.066250 0.005980 6 C 0.006352 -0.000556 -0.034470 0.342215 0.005980 -0.066248 7 H 0.553888 -0.006311 0.000016 -0.000153 -0.000054 0.001895 8 H -0.006311 0.553890 -0.000153 0.000016 0.001895 -0.000054 9 H 0.000016 -0.000153 0.557602 -0.006676 0.001936 -0.000069 10 H -0.000153 0.000016 -0.006676 0.557605 -0.000069 0.001936 11 O -0.000054 0.001895 0.001936 -0.000069 8.105477 0.000000 12 O 0.001895 -0.000054 -0.000069 0.001936 0.000000 8.105470 13 C 0.001301 0.001301 0.000007 0.000007 -0.000165 -0.000165 14 H 0.000173 0.000173 0.000023 0.000023 -0.000123 -0.000123 15 H -0.000033 -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 16 C 0.000950 -0.010129 -0.000003 0.000003 -0.004465 0.000015 17 H -0.000059 0.000400 -0.000011 0.000001 0.005247 0.000000 18 C -0.000267 -0.003048 0.000000 0.000001 0.000081 -0.000001 19 H -0.000030 0.001007 0.000000 0.000000 0.000001 0.000000 20 C -0.010128 0.000950 0.000003 -0.000003 0.000015 -0.004463 21 H 0.000400 -0.000059 0.000001 -0.000011 0.000000 0.005243 22 C -0.003049 -0.000267 0.000001 0.000000 -0.000001 0.000081 23 H 0.001007 -0.000030 0.000000 0.000000 0.000000 0.000001 13 14 15 16 17 18 1 C -0.005192 -0.000044 0.000066 0.000200 0.000022 0.000427 2 C -0.012456 -0.004802 0.003330 -0.031483 0.001405 -0.024396 3 C -0.012457 -0.004802 0.003330 0.100138 -0.018321 -0.007267 4 C -0.005191 -0.000044 0.000066 -0.002303 0.000713 0.000363 5 C -0.003433 0.008236 -0.000002 -0.000193 0.000270 0.000027 6 C -0.003432 0.008237 -0.000002 -0.000596 -0.000072 -0.000022 7 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000267 8 H 0.001301 0.000173 -0.000033 -0.010129 0.000400 -0.003048 9 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 10 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 11 O -0.000165 -0.000123 -0.000012 -0.004465 0.005247 0.000081 12 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 13 C 5.114951 0.361439 0.350658 0.366946 -0.040171 -0.070156 14 H 0.361439 0.554270 -0.029098 -0.033224 -0.001116 0.005171 15 H 0.350658 -0.029098 0.552815 -0.029552 -0.000432 -0.001910 16 C 0.366946 -0.033224 -0.029552 5.067118 0.363844 0.520172 17 H -0.040171 -0.001116 -0.000432 0.363844 0.550618 -0.038370 18 C -0.070156 0.005171 -0.001910 0.520172 -0.038370 4.897206 19 H 0.006414 -0.000116 -0.000173 -0.049468 -0.003472 0.369830 20 C 0.366942 -0.033224 -0.029550 -0.073440 0.005233 -0.049999 21 H -0.040173 -0.001116 -0.000432 0.005233 -0.000127 0.006748 22 C -0.070151 0.005171 -0.001911 -0.050002 0.006747 0.533613 23 H 0.006414 -0.000116 -0.000173 0.006183 -0.000106 -0.047482 19 20 21 22 23 1 C 0.000006 -0.002304 0.000713 0.000363 -0.000049 2 C -0.000167 0.100147 -0.018313 -0.007267 -0.000248 3 C -0.000248 -0.031480 0.001404 -0.024392 -0.000167 4 C -0.000049 0.000200 0.000022 0.000426 0.000006 5 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 6 C 0.000000 -0.000192 0.000270 0.000027 0.000002 7 H -0.000030 -0.010128 0.000400 -0.003049 0.001007 8 H 0.001007 0.000950 -0.000059 -0.000267 -0.000030 9 H 0.000000 0.000003 0.000001 0.000001 0.000000 10 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004463 0.005243 0.000081 0.000001 13 C 0.006414 0.366942 -0.040173 -0.070151 0.006414 14 H -0.000116 -0.033224 -0.001116 0.005171 -0.000116 15 H -0.000173 -0.029550 -0.000432 -0.001911 -0.000173 16 C -0.049468 -0.073440 0.005233 -0.050002 0.006183 17 H -0.003472 0.005233 -0.000127 0.006747 -0.000106 18 C 0.369830 -0.049999 0.006748 0.533613 -0.047482 19 H 0.576063 0.006183 -0.000106 -0.047482 -0.003230 20 C 0.006183 5.067101 0.363848 0.520168 -0.049469 21 H -0.000106 0.363848 0.550625 -0.038372 -0.003472 22 C -0.047482 0.520168 -0.038372 4.897198 0.369831 23 H -0.003230 -0.049469 -0.003472 0.369831 0.576062 Mulliken charges: 1 1 C 0.463981 2 C -0.222901 3 C -0.222903 4 C 0.463985 5 C -0.169419 6 C -0.169416 7 H 0.163351 8 H 0.163352 9 H 0.161789 10 H 0.161788 11 O -0.490365 12 O -0.490358 13 C -0.313238 14 H 0.165032 15 H 0.183065 16 C -0.145946 17 H 0.167757 18 C -0.090721 19 H 0.145037 20 C -0.145941 21 H 0.167747 22 C -0.090713 23 H 0.145038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463981 2 C -0.059550 3 C -0.059551 4 C 0.463985 5 C -0.007630 6 C -0.007628 11 O -0.490365 12 O -0.490358 13 C 0.034859 16 C 0.021812 18 C 0.054315 20 C 0.021806 22 C 0.054325 APT charges: 1 1 C 0.846235 2 C -0.185392 3 C -0.185464 4 C 0.846259 5 C -0.085537 6 C -0.085535 7 H 0.004363 8 H 0.004376 9 H 0.029587 10 H 0.029586 11 O -0.694026 12 O -0.694015 13 C -0.040740 14 H 0.030737 15 H 0.010327 16 C 0.070389 17 H 0.026099 18 C -0.063410 19 H 0.051543 20 C 0.070384 21 H 0.026082 22 C -0.063388 23 H 0.051540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.846235 2 C -0.181028 3 C -0.181088 4 C 0.846259 5 C -0.055950 6 C -0.055949 11 O -0.694026 12 O -0.694015 13 C 0.000324 16 C 0.096487 18 C -0.011867 20 C 0.096466 22 C -0.011848 Electronic spatial extent (au): = 1993.8811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5112 Y= 0.0001 Z= 1.1654 Tot= 2.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9532 YY= -90.6799 ZZ= -70.3682 XY= -0.0008 XZ= 4.5507 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7139 YY= -14.0128 ZZ= 6.2989 XY= -0.0008 XZ= 4.5507 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2833 YYY= 0.0028 ZZZ= -1.8573 XYY= -30.8303 XXY= -0.0045 XXZ= 0.1916 XZZ= 0.3421 YZZ= -0.0004 YYZ= 8.5137 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3133 YYYY= -1092.3091 ZZZZ= -304.0009 XXXY= 0.0010 XXXZ= 54.6617 YYYX= -0.0038 YYYZ= -0.0034 ZZZX= -2.3973 ZZZY= 0.0008 XXYY= -393.5423 XXZZ= -261.9276 YYZZ= -198.7524 XXYZ= -0.0014 YYXZ= 16.8290 ZZXY= 0.0005 N-N= 7.674996862765D+02 E-N=-2.873716266481D+03 KE= 5.702134615274D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137344 29.025557 2 O -19.137342 29.027086 3 O -10.278264 15.887663 4 O -10.278255 15.885538 5 O -10.223329 15.889063 6 O -10.223317 15.885964 7 O -10.217006 15.873226 8 O -10.216188 15.886674 9 O -10.208981 15.884106 10 O -10.207979 15.880655 11 O -10.207484 15.891913 12 O -10.206571 15.876058 13 O -10.206031 15.886358 14 O -1.035184 2.601320 15 O -1.033149 2.647637 16 O -0.887257 1.405125 17 O -0.835755 1.605854 18 O -0.768648 1.597252 19 O -0.727944 1.499260 20 O -0.724874 1.554673 21 O -0.687817 1.854482 22 O -0.623586 1.423493 23 O -0.587539 1.453501 24 O -0.574093 1.441304 25 O -0.548065 1.327110 26 O -0.535747 0.979480 27 O -0.491683 1.478206 28 O -0.486291 1.487781 29 O -0.473969 1.137717 30 O -0.469225 1.615775 31 O -0.441797 1.216124 32 O -0.419130 2.109750 33 O -0.409274 1.376807 34 O -0.405321 1.371268 35 O -0.399471 1.748637 36 O -0.394844 1.477315 37 O -0.389566 1.497347 38 O -0.388673 1.571543 39 O -0.381035 1.517630 40 O -0.372714 1.398731 41 O -0.334446 1.092071 42 O -0.287413 1.551033 43 O -0.255978 1.741140 44 O -0.255767 2.381535 45 O -0.250080 1.351088 46 O -0.243504 1.814878 47 V -0.099901 1.794293 48 V -0.036829 1.469302 49 V -0.012984 1.442211 50 V 0.035310 1.907680 51 V 0.067503 1.580691 52 V 0.095216 0.963359 53 V 0.104861 0.998419 54 V 0.128239 1.011460 55 V 0.132374 1.017244 56 V 0.135362 1.663171 57 V 0.151707 1.116041 58 V 0.155893 1.254834 59 V 0.159619 1.248933 60 V 0.170048 1.057791 61 V 0.170788 1.246459 62 V 0.187443 1.899197 63 V 0.192153 1.432291 64 V 0.210974 1.414004 65 V 0.220121 1.581668 66 V 0.253516 1.672580 67 V 0.282496 1.408812 68 V 0.294609 1.808465 69 V 0.299809 1.832790 70 V 0.322633 1.552180 71 V 0.342754 2.134245 72 V 0.363892 1.969600 73 V 0.398560 2.419706 74 V 0.458339 2.345175 75 V 0.466961 1.680371 76 V 0.479567 2.194616 77 V 0.496062 1.896257 78 V 0.520001 2.107614 79 V 0.521273 1.893385 80 V 0.530350 2.093255 81 V 0.536403 1.931945 82 V 0.554666 1.975937 83 V 0.572754 2.174078 84 V 0.578290 2.558650 85 V 0.586705 1.998023 86 V 0.592866 2.126107 87 V 0.610804 2.307740 88 V 0.624706 2.211935 89 V 0.638994 2.296240 90 V 0.652155 2.831802 91 V 0.654999 2.967026 92 V 0.676408 2.511270 93 V 0.679426 2.622720 94 V 0.685102 2.516748 95 V 0.721877 2.428353 96 V 0.739576 2.365784 97 V 0.739799 2.382271 98 V 0.788681 2.931831 99 V 0.797013 2.483810 100 V 0.803447 2.448154 101 V 0.819801 2.613702 102 V 0.824792 2.454736 103 V 0.824890 2.588341 104 V 0.827161 2.776545 105 V 0.834294 2.882133 106 V 0.847995 2.727493 107 V 0.861092 2.534111 108 V 0.881852 2.561913 109 V 0.883973 2.591289 110 V 0.893409 2.607339 111 V 0.910010 2.481042 112 V 0.913872 2.471966 113 V 0.931825 2.568306 114 V 0.948438 2.494657 115 V 0.985688 2.570713 116 V 1.015031 2.353340 117 V 1.025550 2.601372 118 V 1.037869 2.574078 119 V 1.046500 3.228510 120 V 1.058935 2.915367 121 V 1.061343 2.931983 122 V 1.094907 2.505197 123 V 1.115919 3.077539 124 V 1.149320 2.333126 125 V 1.169271 2.297701 126 V 1.209449 2.314087 127 V 1.222022 2.499108 128 V 1.224136 2.390574 129 V 1.230764 2.510130 130 V 1.272830 2.492513 131 V 1.321113 2.705190 132 V 1.325615 2.501590 133 V 1.391856 2.656594 134 V 1.402311 2.563763 135 V 1.409355 2.586580 136 V 1.434721 2.639362 137 V 1.446575 2.641659 138 V 1.461061 2.680038 139 V 1.470693 2.795498 140 V 1.514179 2.726483 141 V 1.522543 2.696265 142 V 1.583759 2.879896 143 V 1.637832 2.893575 144 V 1.644700 2.885394 145 V 1.662512 2.914774 146 V 1.702075 3.201281 147 V 1.770045 2.853060 148 V 1.772061 3.004857 149 V 1.797977 3.077016 150 V 1.827340 3.074112 151 V 1.838571 3.120989 152 V 1.846051 3.179214 153 V 1.876087 3.221982 154 V 1.891378 3.158142 155 V 1.895688 3.456138 156 V 1.897911 3.347388 157 V 1.909426 3.059067 158 V 1.931256 3.222803 159 V 1.956996 3.344002 160 V 1.983256 3.381840 161 V 1.989648 3.805306 162 V 2.033470 3.419664 163 V 2.050739 3.426263 164 V 2.060657 3.638061 165 V 2.070080 3.367299 166 V 2.074390 3.493856 167 V 2.090473 3.487291 168 V 2.114796 3.561632 169 V 2.130136 3.542340 170 V 2.179992 3.670681 171 V 2.188515 3.548212 172 V 2.227160 3.576408 173 V 2.256153 3.605413 174 V 2.256529 3.604301 175 V 2.283187 3.583809 176 V 2.306526 3.768214 177 V 2.324336 3.768602 178 V 2.375489 3.723776 179 V 2.375861 3.778597 180 V 2.403786 3.753209 181 V 2.451597 4.029672 182 V 2.452857 3.831863 183 V 2.524095 4.157465 184 V 2.573144 4.037984 185 V 2.583270 3.994073 186 V 2.593827 3.881778 187 V 2.614067 4.262240 188 V 2.623770 4.572081 189 V 2.638388 4.092607 190 V 2.661816 4.436681 191 V 2.664521 4.202690 192 V 2.690099 4.195990 193 V 2.712898 4.525733 194 V 2.763487 4.506685 195 V 2.843898 4.551301 196 V 2.920980 4.773293 197 V 2.950876 4.473578 198 V 2.964452 4.606688 199 V 2.975270 5.025616 200 V 3.023889 5.012880 201 V 3.183234 4.869212 202 V 3.251706 5.165153 203 V 4.030948 10.142343 204 V 4.037749 10.534525 205 V 4.103169 10.245604 206 V 4.167944 10.228620 207 V 4.220656 10.334526 208 V 4.318767 10.335099 209 V 4.359313 10.541676 210 V 4.363585 10.876756 211 V 4.461129 10.564127 212 V 4.520903 10.462146 213 V 4.637425 10.767301 214 V 4.641682 11.162860 215 V 4.909970 11.636595 Total kinetic energy from orbitals= 5.702134615274D+02 Exact polarizability: 142.210 0.001 138.834 6.839 -0.001 82.114 Approx polarizability: 235.919 0.007 305.311 1.207 0.000 133.745 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 --- -440.7896 -5.7078 -4.2259 0.0007 0.0011 0.0011 Low frequencies --- 6.0296 79.4316 97.8549 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7927353 12.9857180 25.9593807 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 -- -440.7895 79.4283 97.8546 Red. masses -- 9.8004 4.0488 8.1724 Frc consts -- 1.1219 0.0150 0.0461 IR Inten -- 0.4872 0.2821 12.0939 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 0.01 -0.03 -0.06 0.01 0.02 -0.03 2 6 0.32 0.10 -0.31 -0.01 0.00 0.00 -0.03 0.00 0.03 3 6 0.32 -0.10 -0.31 0.01 0.00 0.00 -0.03 0.00 0.03 4 6 0.05 -0.02 -0.03 -0.01 -0.03 0.06 0.01 -0.02 -0.03 5 6 0.02 0.00 0.02 0.00 -0.06 0.03 -0.19 0.00 0.25 6 6 0.02 0.00 0.02 0.00 -0.06 -0.03 -0.19 0.00 0.25 7 1 -0.08 -0.04 0.02 -0.08 0.00 0.04 -0.03 0.01 0.02 8 1 -0.08 0.04 0.02 0.08 0.00 -0.04 -0.03 -0.01 0.02 9 1 -0.02 0.00 0.06 -0.01 -0.08 0.05 -0.28 0.00 0.37 10 1 -0.02 0.00 0.06 0.01 -0.08 -0.05 -0.28 0.00 0.37 11 8 -0.02 0.00 0.02 -0.03 -0.02 0.16 0.23 -0.06 -0.32 12 8 -0.02 0.00 0.02 0.03 -0.02 -0.16 0.23 0.06 -0.32 13 6 -0.03 0.00 0.00 0.00 0.23 0.00 -0.03 0.00 0.06 14 1 0.03 0.00 -0.18 0.00 0.32 0.00 -0.04 0.00 0.07 15 1 0.18 0.00 0.17 0.00 0.35 0.00 -0.04 0.00 0.05 16 6 -0.35 0.05 0.25 -0.04 0.08 -0.19 -0.02 0.00 0.06 17 1 -0.13 0.04 0.11 -0.09 0.12 -0.34 -0.05 0.00 0.07 18 6 0.01 0.06 0.04 -0.03 -0.10 -0.11 -0.02 0.00 0.05 19 1 0.08 0.02 -0.07 -0.05 -0.22 -0.22 -0.02 0.00 0.05 20 6 -0.35 -0.05 0.25 0.04 0.08 0.19 -0.02 0.00 0.06 21 1 -0.13 -0.04 0.11 0.09 0.12 0.34 -0.05 0.00 0.07 22 6 0.01 -0.06 0.04 0.03 -0.09 0.11 -0.02 0.00 0.05 23 1 0.08 -0.02 -0.07 0.05 -0.22 0.22 -0.02 0.00 0.05 4 5 6 A A A Frequencies -- 121.3017 157.3031 179.1889 Red. masses -- 5.3227 5.1011 6.4747 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6753 0.2285 3.7971 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.01 0.08 0.01 0.03 -0.06 0.09 -0.05 2 6 0.03 -0.12 0.00 -0.03 0.00 0.17 0.08 0.13 -0.12 3 6 -0.03 -0.12 0.00 -0.03 0.00 0.17 -0.08 0.13 0.12 4 6 -0.08 -0.04 0.01 0.08 -0.01 0.03 0.06 0.09 0.05 5 6 -0.03 0.03 -0.01 0.19 0.00 -0.11 0.03 0.05 0.03 6 6 0.03 0.03 0.01 0.19 0.00 -0.11 -0.03 0.05 -0.03 7 1 0.01 -0.16 0.04 -0.03 0.01 0.17 -0.04 0.17 -0.08 8 1 -0.01 -0.16 -0.04 -0.03 -0.01 0.17 0.04 0.17 0.08 9 1 -0.06 0.07 -0.01 0.29 0.00 -0.24 0.06 0.00 0.04 10 1 0.06 0.07 0.01 0.29 0.00 -0.24 -0.06 0.00 -0.04 11 8 -0.23 -0.03 0.06 0.12 -0.02 -0.05 0.15 0.07 -0.05 12 8 0.23 -0.03 -0.06 0.12 0.02 -0.05 -0.15 0.07 0.05 13 6 0.00 -0.03 0.00 -0.24 0.00 0.06 0.00 -0.12 0.00 14 1 0.00 -0.21 0.00 -0.26 0.00 0.12 0.00 -0.29 0.00 15 1 0.00 0.17 0.00 -0.30 0.00 0.01 0.00 0.19 0.00 16 6 0.22 0.01 -0.06 -0.17 0.00 0.03 0.23 -0.16 -0.19 17 1 0.36 -0.01 -0.07 -0.20 0.00 0.05 0.19 -0.16 -0.16 18 6 0.12 0.16 -0.02 -0.10 0.00 -0.07 0.10 -0.11 -0.08 19 1 0.23 0.25 -0.04 -0.04 0.00 -0.13 0.20 -0.10 -0.16 20 6 -0.22 0.01 0.06 -0.17 0.00 0.03 -0.23 -0.16 0.19 21 1 -0.36 -0.01 0.07 -0.20 0.00 0.05 -0.19 -0.16 0.16 22 6 -0.12 0.16 0.02 -0.10 0.00 -0.07 -0.10 -0.11 0.08 23 1 -0.23 0.25 0.04 -0.04 0.00 -0.13 -0.20 -0.10 0.16 7 8 9 A A A Frequencies -- 255.6692 278.1159 416.6853 Red. masses -- 3.6633 4.3666 8.9527 Frc consts -- 0.1411 0.1990 0.9158 IR Inten -- 1.5036 0.1553 27.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 0.11 -0.01 -0.11 0.04 0.06 0.12 2 6 0.04 -0.01 -0.03 0.03 -0.01 -0.01 0.12 0.05 0.13 3 6 0.04 0.01 -0.03 -0.03 -0.01 0.01 0.12 -0.05 0.13 4 6 0.05 -0.01 0.02 -0.11 -0.01 0.11 0.04 -0.06 0.12 5 6 0.03 0.00 0.03 -0.20 0.01 0.26 0.20 0.02 0.16 6 6 0.03 0.00 0.03 0.20 0.01 -0.26 0.20 -0.02 0.16 7 1 0.09 0.00 -0.07 0.00 0.00 -0.01 0.20 -0.01 0.13 8 1 0.09 0.00 -0.07 0.00 0.00 0.01 0.20 0.01 0.13 9 1 0.02 0.01 0.04 -0.37 0.02 0.46 0.24 0.04 0.09 10 1 0.02 -0.01 0.04 0.37 0.02 -0.46 0.24 -0.04 0.09 11 8 0.08 -0.01 0.05 0.04 -0.04 -0.09 -0.32 -0.06 -0.24 12 8 0.08 0.01 0.05 -0.04 -0.04 0.09 -0.32 0.06 -0.24 13 6 0.09 0.00 -0.17 0.00 0.03 0.00 0.09 0.00 -0.10 14 1 0.13 0.00 -0.29 0.00 0.03 0.00 0.14 0.00 -0.23 15 1 0.19 0.00 -0.09 0.00 0.02 0.00 0.22 0.00 0.00 16 6 -0.03 0.00 -0.12 -0.01 0.03 0.00 0.00 0.00 -0.05 17 1 -0.01 0.00 -0.14 -0.02 0.03 0.00 0.03 0.00 -0.08 18 6 -0.23 0.00 0.12 0.00 0.03 0.00 -0.02 0.01 0.00 19 1 -0.42 0.00 0.32 -0.01 0.03 0.00 -0.07 0.01 0.05 20 6 -0.03 0.00 -0.12 0.01 0.03 0.00 0.00 0.00 -0.05 21 1 -0.01 0.00 -0.14 0.02 0.03 0.00 0.03 0.00 -0.08 22 6 -0.23 0.00 0.12 0.00 0.03 0.00 -0.02 -0.01 0.00 23 1 -0.42 0.00 0.32 0.01 0.03 0.00 -0.07 0.00 0.05 10 11 12 A A A Frequencies -- 445.6900 448.2315 475.0623 Red. masses -- 5.4048 7.7176 2.2867 Frc consts -- 0.6325 0.9136 0.3041 IR Inten -- 1.5128 1.1763 0.1365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.08 0.07 -0.30 -0.03 -0.05 -0.06 0.05 2 6 -0.22 -0.07 0.27 0.17 -0.03 0.08 -0.04 -0.01 0.08 3 6 0.23 -0.07 -0.27 0.17 0.03 0.08 -0.04 0.01 0.08 4 6 0.06 0.05 -0.08 0.07 0.30 -0.03 -0.05 0.06 0.05 5 6 -0.06 0.08 0.07 -0.07 0.03 -0.03 -0.04 0.00 -0.02 6 6 0.06 0.08 -0.07 -0.07 -0.03 -0.03 -0.04 0.00 -0.02 7 1 -0.20 -0.18 0.33 0.09 0.15 0.00 -0.06 0.04 0.07 8 1 0.20 -0.18 -0.33 0.09 -0.15 0.00 -0.06 -0.04 0.07 9 1 -0.12 0.09 0.15 -0.07 -0.17 0.20 0.05 -0.04 -0.09 10 1 0.12 0.09 -0.15 -0.07 0.17 0.20 0.05 0.04 -0.09 11 8 0.07 0.07 0.09 -0.05 0.33 -0.07 0.04 0.06 -0.01 12 8 -0.07 0.07 -0.09 -0.05 -0.33 -0.07 0.04 -0.06 -0.01 13 6 0.00 -0.08 0.00 -0.11 0.00 0.05 0.18 0.00 -0.10 14 1 0.00 -0.08 0.00 -0.18 0.00 0.25 0.33 0.00 -0.53 15 1 0.00 -0.07 0.00 -0.31 0.00 -0.11 0.59 0.00 0.21 16 6 0.01 -0.06 0.02 0.03 0.00 -0.03 -0.08 0.00 0.04 17 1 0.09 -0.07 -0.03 0.00 0.00 -0.01 -0.10 0.00 0.05 18 6 0.10 -0.03 -0.08 -0.05 0.00 0.04 0.02 0.00 -0.07 19 1 0.20 -0.01 -0.16 -0.13 0.00 0.13 0.08 0.01 -0.13 20 6 -0.01 -0.06 -0.02 0.03 0.00 -0.03 -0.08 0.00 0.04 21 1 -0.09 -0.07 0.03 0.00 0.00 -0.01 -0.10 0.00 0.05 22 6 -0.10 -0.03 0.08 -0.05 0.00 0.04 0.02 0.00 -0.07 23 1 -0.20 -0.01 0.16 -0.13 0.00 0.13 0.08 -0.01 -0.13 13 14 15 A A A Frequencies -- 475.7528 563.1266 589.4396 Red. masses -- 5.0341 2.9116 2.2059 Frc consts -- 0.6713 0.5440 0.4516 IR Inten -- 0.7314 0.3048 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.15 0.05 -0.01 -0.01 -0.13 -0.03 0.16 2 6 0.19 0.05 0.09 0.04 0.04 -0.04 0.05 0.01 -0.06 3 6 -0.19 0.05 -0.09 -0.04 0.04 0.04 0.05 -0.01 -0.06 4 6 -0.17 -0.01 -0.15 -0.05 -0.01 0.01 -0.13 0.03 0.16 5 6 -0.16 -0.03 -0.13 -0.01 -0.04 -0.04 -0.04 0.00 -0.01 6 6 0.16 -0.03 0.13 0.01 -0.04 0.04 -0.04 0.00 -0.01 7 1 0.30 -0.15 0.17 0.09 0.08 -0.09 0.15 0.01 -0.12 8 1 -0.30 -0.15 -0.17 -0.09 0.08 0.09 0.15 -0.01 -0.12 9 1 -0.29 0.22 -0.23 0.00 -0.02 -0.06 0.35 -0.02 -0.50 10 1 0.29 0.22 0.23 0.00 -0.02 0.06 0.34 0.02 -0.50 11 8 0.13 -0.02 0.11 -0.01 -0.01 -0.02 0.04 0.00 -0.04 12 8 -0.13 -0.02 -0.11 0.01 -0.01 0.02 0.04 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 14 1 0.00 -0.03 0.00 0.00 0.11 0.00 -0.08 0.00 0.15 15 1 0.00 0.06 0.00 0.00 -0.28 0.00 -0.15 0.00 -0.10 16 6 0.03 -0.01 -0.02 -0.09 0.02 0.10 0.03 0.01 -0.01 17 1 0.02 -0.01 0.00 -0.08 0.02 0.07 0.04 0.01 -0.02 18 6 -0.02 0.01 0.03 0.15 0.01 -0.18 0.01 0.00 0.02 19 1 -0.03 0.02 0.05 0.38 -0.01 -0.43 -0.02 0.00 0.06 20 6 -0.03 -0.01 0.02 0.09 0.02 -0.10 0.03 -0.01 -0.01 21 1 -0.02 -0.01 0.00 0.08 0.02 -0.07 0.04 -0.01 -0.02 22 6 0.02 0.01 -0.03 -0.15 0.01 0.18 0.01 0.00 0.02 23 1 0.03 0.02 -0.05 -0.38 -0.01 0.43 -0.02 0.00 0.06 16 17 18 A A A Frequencies -- 627.5734 761.1137 772.5287 Red. masses -- 6.0770 3.5168 3.6225 Frc consts -- 1.4101 1.2003 1.2738 IR Inten -- 0.2801 19.4738 0.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 0.00 -0.06 0.00 0.03 -0.12 -0.07 2 6 0.03 -0.25 -0.14 -0.11 -0.05 -0.14 -0.07 0.18 0.07 3 6 -0.03 -0.25 0.14 -0.11 0.05 -0.14 0.07 0.18 -0.07 4 6 -0.01 -0.04 0.08 0.00 0.06 0.00 -0.03 -0.12 0.07 5 6 0.06 0.30 -0.01 0.12 0.02 0.12 0.00 0.13 -0.05 6 6 -0.06 0.30 0.01 0.12 -0.02 0.12 0.00 0.13 0.05 7 1 0.07 -0.22 -0.19 0.02 -0.09 -0.20 -0.30 0.34 0.09 8 1 -0.07 -0.22 0.19 0.02 0.09 -0.20 0.30 0.34 -0.09 9 1 0.05 0.39 -0.11 0.23 0.07 -0.06 -0.05 0.31 -0.16 10 1 -0.05 0.39 0.11 0.23 -0.07 -0.06 0.05 0.31 0.16 11 8 0.15 -0.06 0.08 0.00 0.07 -0.01 -0.02 -0.16 -0.01 12 8 -0.15 -0.06 -0.08 0.00 -0.07 -0.01 0.02 -0.16 0.01 13 6 0.00 0.03 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 14 1 0.00 0.09 0.00 0.13 0.00 -0.09 0.00 -0.10 0.00 15 1 0.00 -0.11 0.00 0.24 0.00 0.36 0.00 0.13 0.00 16 6 -0.04 0.02 0.03 0.00 -0.10 -0.01 0.03 0.01 -0.01 17 1 0.00 0.03 -0.03 0.04 -0.07 -0.16 -0.15 0.01 0.12 18 6 0.01 0.02 -0.03 -0.09 -0.02 -0.02 0.03 -0.03 0.01 19 1 0.03 0.01 -0.07 0.23 0.04 -0.28 -0.01 -0.01 0.07 20 6 0.04 0.02 -0.03 0.00 0.10 -0.01 -0.03 0.01 0.01 21 1 0.00 0.03 0.03 0.04 0.07 -0.16 0.15 0.01 -0.12 22 6 -0.01 0.02 0.03 -0.09 0.02 -0.02 -0.03 -0.03 -0.01 23 1 -0.03 0.01 0.07 0.23 -0.04 -0.28 0.01 -0.01 -0.07 19 20 21 A A A Frequencies -- 780.4851 795.3867 805.6183 Red. masses -- 2.3159 6.7711 2.3088 Frc consts -- 0.8312 2.5239 0.8829 IR Inten -- 11.5989 0.0393 1.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.27 -0.10 0.31 -0.03 0.01 0.04 2 6 0.11 0.03 0.07 0.08 0.09 -0.12 0.03 -0.03 -0.02 3 6 0.11 -0.03 0.07 -0.08 0.09 0.12 -0.03 -0.03 0.02 4 6 0.00 -0.04 0.01 0.27 -0.10 -0.31 0.03 0.01 -0.04 5 6 -0.09 -0.01 -0.08 -0.07 0.09 0.14 0.00 -0.01 0.02 6 6 -0.09 0.01 -0.08 0.07 0.09 -0.14 0.00 -0.01 -0.02 7 1 0.14 0.07 0.02 0.13 0.11 -0.16 0.00 -0.09 0.04 8 1 0.14 -0.07 0.02 -0.13 0.11 0.16 0.00 -0.09 -0.04 9 1 -0.11 -0.06 -0.02 -0.21 0.15 0.26 0.00 -0.03 0.05 10 1 -0.11 0.06 -0.02 0.21 0.15 -0.26 0.00 -0.03 -0.05 11 8 0.00 -0.05 0.00 -0.07 -0.07 0.07 0.00 0.01 0.01 12 8 0.00 0.05 0.00 0.07 -0.07 -0.07 0.00 0.01 -0.01 13 6 0.01 0.00 0.15 0.00 -0.01 0.00 0.00 0.09 0.00 14 1 0.09 0.00 -0.08 0.00 0.11 0.00 0.00 -0.14 0.00 15 1 0.19 0.00 0.28 0.00 -0.15 0.00 0.00 0.18 0.00 16 6 0.00 -0.07 -0.04 -0.03 -0.01 0.01 0.08 0.09 0.05 17 1 0.26 -0.04 -0.37 0.11 -0.03 -0.05 -0.49 0.13 0.30 18 6 -0.08 0.00 0.01 -0.03 0.02 -0.03 0.13 -0.11 0.05 19 1 0.23 0.02 -0.28 0.03 -0.02 -0.14 0.05 -0.03 0.22 20 6 0.00 0.07 -0.04 0.03 -0.01 -0.01 -0.08 0.09 -0.05 21 1 0.26 0.04 -0.37 -0.11 -0.03 0.05 0.49 0.13 -0.30 22 6 -0.08 0.00 0.01 0.03 0.02 0.03 -0.13 -0.11 -0.05 23 1 0.23 -0.02 -0.28 -0.03 -0.02 0.14 -0.05 -0.03 -0.22 22 23 24 A A A Frequencies -- 809.9044 845.5578 853.5542 Red. masses -- 1.7057 1.7290 1.4636 Frc consts -- 0.6592 0.7283 0.6283 IR Inten -- 39.6301 4.8458 4.9439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.05 -0.01 0.08 2 6 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.02 -0.01 -0.02 3 6 0.03 0.01 0.00 0.03 0.02 0.01 -0.02 0.01 -0.02 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.05 0.01 0.08 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.06 0.00 -0.07 6 6 -0.02 0.00 -0.02 0.02 0.00 0.01 0.06 0.00 -0.07 7 1 0.18 0.02 -0.11 0.10 0.09 -0.13 0.34 0.06 -0.28 8 1 0.18 -0.02 -0.11 -0.10 0.09 0.13 0.34 -0.06 -0.28 9 1 -0.04 -0.01 0.01 -0.03 0.03 -0.03 -0.29 0.00 0.41 10 1 -0.04 0.01 0.01 0.03 0.03 0.03 -0.29 0.00 0.41 11 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 12 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 0.06 0.00 0.12 0.00 0.10 0.00 -0.02 0.00 0.00 14 1 0.07 0.00 0.08 0.00 0.07 0.00 0.00 0.00 -0.03 15 1 0.06 0.00 0.12 0.00 -0.13 0.00 0.02 0.00 0.02 16 6 0.01 -0.10 0.01 0.01 0.02 0.08 0.00 0.03 0.01 17 1 -0.32 -0.09 0.20 0.41 0.07 -0.45 -0.07 0.03 0.08 18 6 -0.01 -0.02 -0.10 0.04 -0.08 0.10 0.00 0.00 0.03 19 1 -0.30 0.14 0.38 0.21 -0.02 -0.01 0.08 -0.05 -0.10 20 6 0.01 0.10 0.01 -0.01 0.02 -0.08 0.00 -0.03 0.01 21 1 -0.32 0.09 0.20 -0.41 0.07 0.45 -0.07 -0.03 0.08 22 6 -0.01 0.02 -0.10 -0.04 -0.08 -0.10 0.00 0.00 0.03 23 1 -0.30 -0.14 0.38 -0.21 -0.02 0.01 0.08 0.05 -0.10 25 26 27 A A A Frequencies -- 898.2561 917.0339 932.2776 Red. masses -- 1.3999 1.7262 2.5647 Frc consts -- 0.6655 0.8553 1.3134 IR Inten -- 37.3561 4.5069 19.5040 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.07 0.00 0.00 -0.01 0.01 0.00 -0.02 2 6 0.00 -0.02 0.03 -0.01 0.00 0.00 0.16 0.04 0.10 3 6 0.00 0.02 0.03 -0.01 0.00 0.00 -0.16 0.04 -0.10 4 6 0.06 -0.02 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 5 6 -0.05 0.00 0.03 0.00 0.00 0.01 0.14 0.04 0.09 6 6 -0.05 0.00 0.03 0.00 0.00 0.01 -0.14 0.04 -0.09 7 1 0.37 0.11 -0.28 0.06 0.03 -0.06 -0.08 -0.23 0.42 8 1 0.37 -0.11 -0.28 0.06 -0.03 -0.06 0.08 -0.23 -0.42 9 1 0.16 -0.02 -0.24 0.02 0.01 -0.03 0.23 -0.14 0.16 10 1 0.16 0.02 -0.24 0.02 -0.01 -0.03 -0.23 -0.14 -0.16 11 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 12 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 13 6 -0.03 0.00 -0.02 -0.09 0.00 0.12 0.00 0.00 0.00 14 1 0.00 0.00 -0.12 0.06 0.00 -0.29 0.00 0.02 0.00 15 1 0.08 0.00 0.06 0.28 0.00 0.39 0.00 -0.15 0.00 16 6 0.01 0.05 0.01 -0.01 0.13 -0.03 -0.01 0.02 0.03 17 1 -0.20 0.03 0.25 0.09 0.18 -0.31 0.10 0.02 -0.08 18 6 -0.02 -0.01 0.03 0.07 0.00 -0.02 -0.02 -0.01 0.04 19 1 0.10 -0.10 -0.18 -0.31 -0.12 0.24 0.17 -0.02 -0.18 20 6 0.01 -0.05 0.01 -0.01 -0.13 -0.03 0.01 0.02 -0.03 21 1 -0.20 -0.03 0.25 0.09 -0.18 -0.31 -0.10 0.02 0.08 22 6 -0.02 0.01 0.03 0.07 0.00 -0.02 0.02 -0.01 -0.04 23 1 0.10 0.10 -0.18 -0.31 0.12 0.24 -0.17 -0.02 0.18 28 29 30 A A A Frequencies -- 968.0198 983.7938 984.0261 Red. masses -- 1.3907 1.7125 1.8463 Frc consts -- 0.7678 0.9765 1.0533 IR Inten -- 12.2280 1.5689 1.3461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.03 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 5 6 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 7 1 -0.05 0.01 -0.02 0.09 0.01 -0.04 -0.02 0.03 0.01 8 1 0.05 0.01 0.02 -0.09 0.01 0.04 -0.02 -0.03 0.01 9 1 -0.05 0.03 -0.03 0.04 -0.02 0.01 0.01 0.00 -0.01 10 1 0.05 0.03 0.03 -0.04 -0.02 -0.01 0.01 0.00 -0.01 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.14 0.00 0.21 0.00 0.09 14 1 0.00 -0.08 0.00 0.00 0.62 0.01 0.03 -0.01 0.59 15 1 0.00 0.06 0.00 0.00 0.48 0.00 -0.23 -0.01 -0.23 16 6 0.03 0.02 -0.02 -0.02 -0.14 0.02 -0.04 0.09 -0.03 17 1 -0.17 0.01 0.17 -0.04 -0.18 0.19 -0.32 0.20 -0.24 18 6 -0.08 0.00 0.09 0.02 0.02 0.02 -0.02 -0.02 -0.01 19 1 0.40 -0.09 -0.49 0.18 0.20 0.05 0.01 -0.11 -0.13 20 6 -0.03 0.02 0.02 0.01 -0.14 -0.02 -0.05 -0.09 -0.03 21 1 0.17 0.01 -0.17 0.03 -0.19 -0.19 -0.32 -0.20 -0.24 22 6 0.08 0.00 -0.09 -0.02 0.02 -0.02 -0.02 0.02 -0.01 23 1 -0.40 -0.09 0.49 -0.18 0.21 -0.05 0.02 0.11 -0.13 31 32 33 A A A Frequencies -- 1001.5946 1025.2583 1029.8055 Red. masses -- 1.3742 1.2704 1.2827 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6620 0.3553 0.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.01 0.00 -0.01 0.02 -0.01 0.00 2 6 -0.04 0.02 0.03 0.01 0.00 -0.03 -0.02 0.01 0.06 3 6 -0.04 -0.02 0.03 -0.01 0.00 0.03 0.02 0.01 -0.06 4 6 -0.01 0.00 -0.04 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.01 0.01 0.02 0.04 -0.01 -0.09 0.07 0.02 -0.01 6 6 0.01 -0.01 0.02 -0.04 -0.01 0.09 -0.07 0.02 0.01 7 1 0.23 0.24 -0.27 -0.24 -0.04 0.13 0.51 0.10 -0.31 8 1 0.23 -0.24 -0.27 0.24 -0.04 -0.13 -0.51 0.10 0.31 9 1 0.02 0.06 -0.04 -0.42 0.03 0.48 -0.09 -0.05 0.29 10 1 0.02 -0.06 -0.04 0.42 0.03 -0.48 0.09 -0.05 -0.29 11 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 12 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 13 6 0.05 0.00 -0.05 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 -0.03 0.00 0.18 0.00 0.08 0.00 0.00 -0.16 0.00 15 1 -0.16 0.00 -0.19 0.00 -0.03 0.00 0.00 0.08 0.00 16 6 -0.05 -0.02 0.06 -0.01 -0.01 0.01 0.01 0.01 -0.02 17 1 0.39 -0.04 -0.22 0.03 -0.01 -0.02 -0.06 0.02 0.03 18 6 0.01 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 -0.04 0.15 0.15 0.01 0.03 0.03 -0.01 -0.04 -0.04 20 6 -0.05 0.02 0.06 0.01 -0.01 -0.01 -0.01 0.01 0.02 21 1 0.39 0.04 -0.22 -0.03 -0.01 0.02 0.06 0.02 -0.03 22 6 0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 23 1 -0.04 -0.15 0.15 -0.01 0.03 -0.03 0.01 -0.04 0.04 34 35 36 A A A Frequencies -- 1077.9285 1098.5450 1104.6616 Red. masses -- 1.5493 1.1950 1.2625 Frc consts -- 1.0606 0.8496 0.9077 IR Inten -- 46.4497 0.0685 19.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.01 2 6 0.04 0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.04 -0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 4 6 -0.08 0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.01 5 6 0.05 0.03 0.03 0.00 0.00 0.00 0.01 0.01 0.01 6 6 0.05 -0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 7 1 -0.21 0.44 -0.07 0.02 0.00 -0.01 -0.06 0.06 0.02 8 1 -0.21 -0.44 -0.07 -0.02 0.00 0.01 -0.06 -0.06 0.02 9 1 -0.13 0.36 -0.08 0.00 0.00 0.00 -0.07 0.16 -0.03 10 1 -0.13 -0.36 -0.08 0.00 0.00 0.00 -0.07 -0.16 -0.03 11 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 14 1 0.00 0.00 -0.09 0.00 -0.01 0.00 0.02 0.00 0.08 15 1 0.04 0.00 0.05 0.00 -0.40 0.00 0.00 0.00 0.01 16 6 0.01 -0.02 -0.04 -0.03 -0.03 -0.06 0.03 0.02 0.04 17 1 -0.24 0.01 0.00 -0.39 0.09 -0.32 0.29 -0.07 0.24 18 6 0.02 -0.01 0.03 0.02 0.03 0.03 -0.05 -0.03 -0.05 19 1 0.10 0.05 0.01 0.20 0.30 0.13 -0.30 -0.41 -0.20 20 6 0.01 0.02 -0.04 0.03 -0.03 0.06 0.03 -0.02 0.04 21 1 -0.24 -0.01 0.00 0.39 0.09 0.32 0.29 0.07 0.24 22 6 0.02 0.01 0.03 -0.02 0.03 -0.03 -0.05 0.03 -0.05 23 1 0.10 -0.05 0.01 -0.20 0.30 -0.13 -0.30 0.41 -0.20 37 38 39 A A A Frequencies -- 1128.9836 1136.9989 1164.7415 Red. masses -- 2.2799 1.1631 1.1330 Frc consts -- 1.7121 0.8859 0.9056 IR Inten -- 0.4728 4.8099 17.1012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 2 6 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.05 0.01 3 6 0.02 0.01 0.00 -0.01 0.00 0.02 0.01 0.05 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 -0.05 0.00 0.04 -0.05 -0.02 0.03 0.21 -0.36 0.10 8 1 -0.05 0.00 0.04 0.05 -0.02 -0.03 0.21 0.36 0.10 9 1 -0.05 0.10 -0.03 0.01 -0.01 0.01 -0.22 0.47 -0.17 10 1 -0.05 -0.10 -0.03 -0.01 -0.01 -0.01 -0.22 -0.47 -0.17 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.02 0.00 0.06 0.00 -0.06 0.00 0.00 0.00 -0.02 14 1 0.02 0.00 0.08 0.00 -0.48 0.00 -0.01 0.00 -0.01 15 1 0.06 0.00 0.09 0.00 0.78 0.00 -0.02 0.00 -0.03 16 6 0.06 0.13 0.00 -0.07 0.00 0.03 -0.01 -0.01 0.01 17 1 0.14 0.06 0.31 -0.03 0.05 -0.22 -0.02 0.02 -0.09 18 6 -0.10 0.14 -0.07 0.00 0.00 0.00 0.01 -0.01 0.01 19 1 0.14 0.53 0.04 0.10 0.12 0.02 0.04 0.04 0.03 20 6 0.06 -0.13 0.00 0.07 0.00 -0.03 -0.01 0.01 0.01 21 1 0.14 -0.06 0.31 0.03 0.05 0.22 -0.02 -0.02 -0.09 22 6 -0.10 -0.14 -0.07 0.00 0.00 0.00 0.01 0.01 0.01 23 1 0.14 -0.53 0.04 -0.10 0.12 -0.02 0.04 -0.04 0.03 40 41 42 A A A Frequencies -- 1239.3650 1303.5328 1317.9811 Red. masses -- 2.1098 1.6766 2.7524 Frc consts -- 1.9094 1.6785 2.8169 IR Inten -- 0.7549 1.3472 211.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.13 0.00 0.00 0.00 0.20 0.01 0.16 2 6 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 0.02 -0.05 3 6 0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 -0.02 -0.05 4 6 -0.16 0.00 -0.13 0.00 0.00 0.00 0.20 -0.01 0.16 5 6 0.04 0.03 0.03 0.00 0.00 0.00 -0.06 0.02 -0.04 6 6 -0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 -0.02 -0.04 7 1 -0.34 0.34 -0.11 -0.02 0.00 0.01 -0.24 0.34 -0.16 8 1 0.34 0.34 0.11 0.02 0.00 -0.01 -0.24 -0.34 -0.16 9 1 0.23 -0.35 0.17 0.01 -0.01 0.00 -0.24 0.36 -0.18 10 1 -0.23 -0.35 -0.17 -0.01 -0.01 0.00 -0.24 -0.36 -0.18 11 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 12 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.21 0.00 0.01 0.00 0.00 14 1 0.00 0.04 0.00 0.00 -0.84 0.00 0.00 0.00 0.03 15 1 0.00 -0.07 0.00 0.00 -0.31 0.00 0.02 0.00 0.02 16 6 0.01 0.00 -0.01 0.00 -0.06 0.01 -0.01 0.00 -0.01 17 1 0.00 0.00 0.02 0.08 -0.11 0.15 0.03 -0.02 0.02 18 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.01 0.00 0.00 19 1 -0.01 -0.01 0.01 0.04 0.15 0.03 -0.01 -0.01 0.00 20 6 -0.01 0.00 0.01 0.00 -0.06 -0.01 -0.01 0.00 -0.01 21 1 0.00 0.00 -0.02 -0.08 -0.11 -0.15 0.03 0.02 0.02 22 6 0.00 0.00 0.00 0.05 -0.01 0.04 0.01 0.00 0.00 23 1 0.01 -0.01 -0.01 -0.04 0.15 -0.03 -0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1326.2956 1384.7460 1389.9708 Red. masses -- 1.5942 3.1928 1.5408 Frc consts -- 1.6523 3.6072 1.7539 IR Inten -- 0.4619 18.4007 2.3945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.04 -0.11 -0.01 0.07 -0.07 0.06 3 6 0.00 0.00 0.00 0.04 0.11 -0.01 -0.07 -0.07 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.05 0.04 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 -0.04 7 1 0.02 0.00 -0.01 -0.18 0.17 -0.08 -0.19 0.49 -0.15 8 1 -0.02 0.00 0.01 -0.18 -0.17 -0.08 0.19 0.49 0.15 9 1 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.16 0.37 -0.12 10 1 0.01 0.01 0.00 0.00 0.01 0.01 0.16 0.37 0.12 11 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 13 6 0.00 -0.06 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 14 1 0.00 0.04 0.00 -0.07 0.00 -0.11 0.00 -0.01 0.00 15 1 0.00 -0.04 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 16 6 -0.07 0.08 -0.09 0.12 0.03 0.18 0.00 0.00 0.01 17 1 0.33 -0.09 0.34 -0.20 0.25 -0.45 -0.01 0.01 -0.01 18 6 0.00 -0.07 0.01 -0.09 -0.13 -0.07 0.00 0.00 0.00 19 1 0.27 0.36 0.18 0.05 0.13 0.03 0.01 0.01 0.00 20 6 0.07 0.08 0.09 0.12 -0.03 0.18 0.00 0.00 -0.01 21 1 -0.33 -0.09 -0.34 -0.20 -0.25 -0.44 0.01 0.01 0.01 22 6 0.00 -0.07 -0.01 -0.09 0.13 -0.07 0.00 0.00 0.00 23 1 -0.27 0.36 -0.18 0.05 -0.13 0.03 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1402.3945 1464.4242 1492.9537 Red. masses -- 2.2055 3.3621 1.6531 Frc consts -- 2.5557 4.2481 2.1709 IR Inten -- 0.0060 7.5243 14.7451 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.06 0.02 0.01 0.00 0.00 0.01 0.00 2 6 -0.08 0.05 -0.08 -0.06 0.26 -0.01 -0.01 0.09 -0.01 3 6 0.08 0.05 0.08 -0.06 -0.26 -0.01 -0.01 -0.09 -0.01 4 6 -0.09 0.00 -0.06 0.02 -0.01 0.00 0.00 -0.01 0.00 5 6 0.12 -0.07 0.09 -0.01 0.03 0.00 0.00 0.01 0.00 6 6 -0.12 -0.07 -0.09 -0.01 -0.03 0.00 0.00 -0.01 0.00 7 1 0.06 -0.34 0.10 0.27 -0.22 0.14 0.07 -0.07 0.06 8 1 -0.06 -0.34 -0.10 0.27 0.22 0.14 0.07 0.07 0.06 9 1 -0.17 0.51 -0.14 0.00 0.02 0.00 0.01 0.00 0.01 10 1 0.17 0.51 0.14 0.00 -0.02 0.00 0.01 0.00 0.01 11 8 0.01 0.00 0.00 0.01 0.04 0.00 0.00 0.02 0.00 12 8 -0.01 0.00 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.02 0.00 -0.06 14 1 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.23 0.00 0.58 15 1 0.00 -0.02 0.00 -0.01 0.00 -0.04 0.50 0.00 0.36 16 6 0.00 0.00 -0.01 0.11 -0.03 0.09 -0.01 0.03 -0.02 17 1 0.00 -0.01 0.01 -0.29 0.13 -0.27 0.12 -0.02 0.11 18 6 0.01 0.00 0.00 -0.04 0.10 -0.03 -0.01 -0.13 -0.01 19 1 -0.01 -0.02 0.00 -0.19 -0.13 -0.15 0.14 0.12 0.12 20 6 0.00 0.00 0.01 0.11 0.03 0.09 -0.01 -0.03 -0.02 21 1 0.00 -0.01 -0.01 -0.29 -0.13 -0.27 0.12 0.02 0.11 22 6 -0.01 0.00 0.00 -0.04 -0.10 -0.03 -0.01 0.13 -0.01 23 1 0.01 -0.02 0.00 -0.19 0.13 -0.15 0.14 -0.12 0.12 49 50 51 A A A Frequencies -- 1508.2434 1510.3456 1672.2675 Red. masses -- 1.6894 3.1760 7.8816 Frc consts -- 2.2642 4.2685 12.9861 IR Inten -- 2.7382 15.2423 28.5629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.10 0.00 2 6 0.01 -0.08 0.01 0.02 0.00 0.00 0.00 -0.03 0.00 3 6 0.01 0.08 0.01 -0.02 0.00 0.00 0.00 0.03 0.00 4 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.10 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.52 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.52 -0.04 7 1 -0.05 0.05 -0.05 -0.02 0.02 0.01 -0.03 0.01 -0.02 8 1 -0.05 -0.05 -0.05 0.02 0.02 -0.01 -0.03 -0.01 -0.02 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.34 -0.11 0.26 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.34 0.11 0.26 11 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.13 0.02 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.12 0.02 13 6 -0.02 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 0.00 14 1 -0.25 0.00 0.60 0.00 -0.33 0.00 -0.01 0.00 0.03 15 1 0.48 0.00 0.32 0.00 -0.08 0.00 0.01 0.00 0.00 16 6 0.01 -0.05 0.01 -0.14 -0.04 -0.12 -0.01 0.00 0.00 17 1 -0.13 0.00 -0.12 0.12 -0.18 0.15 0.01 0.00 -0.01 18 6 0.02 0.13 0.01 0.18 0.09 0.14 0.00 0.01 0.00 19 1 -0.15 -0.14 -0.11 -0.14 -0.50 -0.10 -0.01 0.00 0.00 20 6 0.01 0.05 0.01 0.14 -0.04 0.12 -0.01 0.00 0.00 21 1 -0.13 0.00 -0.12 -0.11 -0.18 -0.14 0.01 0.00 -0.01 22 6 0.02 -0.13 0.01 -0.18 0.09 -0.14 0.00 -0.01 0.00 23 1 -0.15 0.14 -0.11 0.14 -0.50 0.10 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1740.9500 1741.1587 3021.4245 Red. masses -- 10.7906 9.8916 1.0729 Frc consts -- 19.2694 17.6682 5.7709 IR Inten -- 387.4451 72.0395 12.5947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.52 0.03 -0.05 0.50 0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 3 6 -0.01 -0.06 -0.01 0.02 0.07 0.00 0.00 0.00 0.00 4 6 0.05 0.54 -0.04 -0.05 -0.48 0.03 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 0.17 -0.02 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 -0.01 -0.17 -0.02 0.00 0.00 0.00 7 1 -0.09 0.18 -0.07 -0.11 0.18 -0.06 0.00 0.00 0.00 8 1 0.10 0.18 0.07 -0.10 -0.17 -0.06 0.00 0.00 0.00 9 1 -0.10 0.18 -0.08 0.15 -0.19 0.14 0.00 0.00 0.00 10 1 0.09 0.17 0.08 0.16 0.20 0.14 0.00 0.00 0.00 11 8 -0.03 -0.34 0.03 0.03 0.29 -0.02 0.00 0.00 0.00 12 8 0.03 -0.33 -0.02 0.03 -0.31 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 14 1 0.00 -0.01 0.00 0.01 0.00 -0.02 0.13 0.00 0.02 15 1 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.60 0.00 0.78 16 6 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.05 -0.01 -0.02 -0.04 -0.01 0.02 -0.01 -0.01 -0.01 18 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.04 -0.01 0.02 -0.04 0.01 0.02 -0.01 0.01 -0.01 22 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3165.4650 3192.0964 3210.5733 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4289 6.5245 6.6707 IR Inten -- 4.0003 3.0122 12.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 -0.04 -0.04 -0.03 6 6 0.00 0.00 0.00 0.04 -0.03 0.03 -0.04 0.04 -0.03 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 0.04 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.03 0.04 9 1 0.00 0.00 0.00 0.48 0.37 0.35 0.48 0.38 0.35 10 1 0.00 0.00 0.00 -0.48 0.37 -0.35 0.48 -0.38 0.35 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.94 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.0574 3216.1645 3226.3291 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6221 6.6237 6.7001 IR Inten -- 3.3339 1.2030 4.2444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 -0.02 -0.03 -0.04 3 6 0.03 -0.03 0.05 0.00 0.00 0.00 -0.02 0.03 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.31 0.35 0.53 0.02 0.02 0.03 0.29 0.32 0.48 8 1 -0.31 0.35 -0.52 -0.02 0.02 -0.03 0.29 -0.32 0.48 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 -0.02 0.00 0.05 0.27 0.06 0.04 0.19 0.04 18 6 0.00 0.00 0.00 -0.03 0.03 -0.03 -0.01 0.01 -0.01 19 1 -0.02 0.02 -0.01 0.38 -0.37 0.37 0.11 -0.11 0.11 20 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 21 1 0.00 -0.02 0.00 -0.05 0.27 -0.06 0.04 -0.19 0.04 22 6 0.00 0.00 0.00 0.03 0.03 0.03 -0.01 -0.01 -0.01 23 1 0.02 0.02 0.01 -0.38 -0.37 -0.37 0.11 0.11 0.11 61 62 63 A A A Frequencies -- 3228.0635 3237.0006 3243.7770 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7053 6.7613 6.8412 IR Inten -- 3.9295 5.7614 5.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.14 0.21 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.13 -0.14 0.21 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.02 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.01 0.04 0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 17 1 -0.08 -0.44 -0.10 0.11 0.62 0.15 0.09 0.47 0.11 18 6 0.02 -0.03 0.02 0.02 -0.01 0.02 0.03 -0.03 0.03 19 1 -0.26 0.26 -0.25 -0.17 0.16 -0.16 -0.29 0.29 -0.29 20 6 0.01 -0.04 0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 21 1 -0.08 0.45 -0.11 -0.11 0.62 -0.15 0.09 -0.47 0.11 22 6 0.02 0.03 0.02 -0.02 -0.01 -0.02 0.03 0.03 0.03 23 1 -0.26 -0.26 -0.25 0.17 0.16 0.16 -0.29 -0.29 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.733812035.213113050.92052 X 0.99985 -0.00001 0.01724 Y 0.00001 1.00000 0.00000 Z -0.01724 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12394 0.88676 0.59154 1 imaginary frequencies ignored. Zero-point vibrational energy 475731.4 (Joules/Mol) 113.70253 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.28 140.79 174.53 226.32 257.81 (Kelvin) 367.85 400.15 599.52 641.25 644.90 683.51 684.50 810.21 848.07 902.94 1095.07 1111.50 1122.94 1144.38 1159.10 1165.27 1216.57 1228.07 1292.39 1319.41 1341.34 1392.76 1415.46 1415.79 1441.07 1475.12 1481.66 1550.90 1580.56 1589.36 1624.35 1635.89 1675.80 1783.17 1875.49 1896.28 1908.24 1992.34 1999.86 2017.73 2106.98 2148.02 2170.02 2173.05 2406.02 2504.84 2505.14 4347.15 4554.39 4592.71 4619.29 4624.31 4627.34 4641.96 4644.46 4657.32 4667.07 Zero-point correction= 0.181197 (Hartree/Particle) Thermal correction to Energy= 0.191428 Thermal correction to Enthalpy= 0.192372 Thermal correction to Gibbs Free Energy= 0.145228 Sum of electronic and zero-point Energies= -575.345338 Sum of electronic and thermal Energies= -575.335107 Sum of electronic and thermal Enthalpies= -575.334163 Sum of electronic and thermal Free Energies= -575.381307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.774 99.224 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.346 34.813 27.175 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.080 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.724 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158439D-66 -66.800137 -153.812999 Total V=0 0.350185D+17 16.544297 38.094653 Vib (Bot) 0.155284D-80 -80.808874 -186.069309 Vib (Bot) 1 0.259305D+01 0.413811 0.952836 Vib (Bot) 2 0.209813D+01 0.321833 0.741048 Vib (Bot) 3 0.168419D+01 0.226392 0.521287 Vib (Bot) 4 0.128625D+01 0.109327 0.251735 Vib (Bot) 5 0.112120D+01 0.049684 0.114401 Vib (Bot) 6 0.761306D+00 -0.118441 -0.272719 Vib (Bot) 7 0.691986D+00 -0.159902 -0.368189 Vib (Bot) 8 0.422461D+00 -0.374214 -0.861659 Vib (Bot) 9 0.386111D+00 -0.413288 -0.951631 Vib (Bot) 10 0.383135D+00 -0.416648 -0.959368 Vib (Bot) 11 0.353539D+00 -0.451562 -1.039761 Vib (Bot) 12 0.352819D+00 -0.452448 -1.041800 Vib (Bot) 13 0.275158D+00 -0.560418 -1.290410 Vib (Bot) 14 0.256072D+00 -0.591637 -1.362295 Vib (V=0) 0.343210D+03 2.535560 5.838342 Vib (V=0) 1 0.314082D+01 0.497043 1.144484 Vib (V=0) 2 0.265689D+01 0.424373 0.977155 Vib (V=0) 3 0.225685D+01 0.353502 0.813968 Vib (V=0) 4 0.188002D+01 0.274162 0.631282 Vib (V=0) 5 0.172764D+01 0.237453 0.546755 Vib (V=0) 6 0.141082D+01 0.149471 0.344169 Vib (V=0) 7 0.135372D+01 0.131530 0.302860 Vib (V=0) 8 0.115458D+01 0.062423 0.143735 Vib (V=0) 9 0.113173D+01 0.053742 0.123747 Vib (V=0) 10 0.112991D+01 0.053046 0.122142 Vib (V=0) 11 0.111236D+01 0.046247 0.106488 Vib (V=0) 12 0.111195D+01 0.046085 0.106114 Vib (V=0) 13 0.107071D+01 0.029673 0.068324 Vib (V=0) 14 0.106176D+01 0.026026 0.059927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113033D+07 6.053204 13.938016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002184 0.000002291 -0.000002129 2 6 0.000009934 0.000008045 -0.000004342 3 6 -0.000004315 -0.000010097 0.000004403 4 6 0.000001178 -0.000002454 -0.000004418 5 6 -0.000000825 -0.000000476 -0.000000196 6 6 -0.000000647 -0.000001211 0.000001790 7 1 -0.000002387 -0.000001179 0.000002044 8 1 0.000005878 0.000000198 -0.000004169 9 1 0.000000817 0.000000081 -0.000001033 10 1 0.000000146 -0.000000103 0.000000124 11 8 -0.000001557 0.000001097 0.000003401 12 8 0.000000565 -0.000002132 0.000002352 13 6 -0.000005952 0.000000709 0.000004595 14 1 0.000000091 -0.000000096 -0.000001095 15 1 0.000000585 -0.000000450 0.000000659 16 6 -0.000004312 -0.000005222 -0.000011870 17 1 -0.000005919 0.000000464 0.000005226 18 6 0.000006270 -0.000001255 0.000007176 19 1 -0.000000655 -0.000000166 0.000000410 20 6 0.000001240 0.000003415 0.000001852 21 1 0.000000098 0.000000264 -0.000001007 22 6 -0.000003054 0.000008147 -0.000003117 23 1 0.000000637 0.000000130 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011870 RMS 0.000003741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012302 RMS 0.000002244 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05445 0.00439 0.00576 0.00673 0.00988 Eigenvalues --- 0.01298 0.01359 0.01607 0.01845 0.01994 Eigenvalues --- 0.02084 0.02147 0.02417 0.03141 0.03735 Eigenvalues --- 0.03771 0.04242 0.04457 0.04491 0.05256 Eigenvalues --- 0.05852 0.06371 0.07080 0.07385 0.09343 Eigenvalues --- 0.09742 0.10328 0.10579 0.10917 0.11069 Eigenvalues --- 0.11482 0.13430 0.15666 0.17178 0.19652 Eigenvalues --- 0.20253 0.20540 0.22651 0.22916 0.23689 Eigenvalues --- 0.25159 0.27664 0.28528 0.28869 0.30956 Eigenvalues --- 0.31630 0.32661 0.35709 0.36169 0.36238 Eigenvalues --- 0.36509 0.36586 0.36689 0.36707 0.36854 Eigenvalues --- 0.36945 0.38138 0.41201 0.45311 0.49325 Eigenvalues --- 0.57142 0.80998 0.81141 Eigenvectors required to have negative eigenvalues: R8 D52 D44 D12 D46 1 -0.60344 -0.20294 0.19531 0.18211 0.18156 R4 D4 D63 D10 R23 1 0.17854 -0.17191 0.16847 -0.15906 0.14982 Angle between quadratic step and forces= 66.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R2 2.81740 0.00000 0.00000 -0.00001 -0.00001 2.81739 R3 2.32034 0.00000 0.00000 0.00000 0.00000 2.32035 R4 2.66701 0.00000 0.00000 0.00000 0.00000 2.66701 R5 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R6 2.80124 0.00000 0.00000 0.00001 0.00001 2.80125 R7 2.04817 0.00000 0.00000 0.00001 0.00001 2.04818 R8 4.20701 0.00001 0.00000 -0.00004 -0.00004 4.20696 R9 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R10 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R11 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R12 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R15 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.85152 0.00000 0.00000 0.00001 0.00001 2.85153 R17 2.85154 0.00000 0.00000 0.00000 0.00000 2.85153 R18 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R19 2.65685 -0.00001 0.00000 -0.00001 -0.00001 2.65684 R20 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R21 2.64423 -0.00001 0.00000 -0.00002 -0.00002 2.64421 R22 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R23 2.65682 0.00000 0.00000 0.00002 0.00002 2.65684 R24 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A2 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A3 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A4 2.10445 0.00000 0.00000 0.00002 0.00002 2.10447 A5 1.98028 0.00000 0.00000 0.00000 0.00000 1.98028 A6 2.09600 0.00000 0.00000 0.00001 0.00001 2.09602 A7 2.10448 0.00000 0.00000 -0.00001 -0.00001 2.10447 A8 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09602 A9 1.77416 0.00001 0.00000 0.00003 0.00003 1.77418 A10 1.98032 0.00000 0.00000 -0.00004 -0.00004 1.98028 A11 1.72685 0.00000 0.00000 0.00002 0.00002 1.72687 A12 1.62970 0.00000 0.00000 0.00009 0.00009 1.62979 A13 2.04589 0.00000 0.00000 0.00001 0.00001 2.04589 A14 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A15 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A16 2.12750 0.00000 0.00000 0.00001 0.00001 2.12751 A17 2.01723 0.00000 0.00000 -0.00001 -0.00001 2.01722 A18 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A19 2.12752 0.00000 0.00000 0.00000 0.00000 2.12751 A20 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A21 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A22 1.87692 0.00000 0.00000 0.00001 0.00001 1.87692 A23 2.03132 0.00000 0.00000 -0.00001 -0.00001 2.03130 A24 2.03132 0.00000 0.00000 -0.00002 -0.00002 2.03130 A25 1.88548 0.00000 0.00000 0.00002 0.00002 1.88550 A26 1.88547 0.00000 0.00000 0.00003 0.00003 1.88550 A27 1.74409 0.00000 0.00000 -0.00002 -0.00002 1.74407 A28 1.59619 0.00000 0.00000 0.00000 0.00000 1.59618 A29 1.78838 0.00000 0.00000 0.00015 0.00015 1.78853 A30 1.70820 0.00000 0.00000 0.00003 0.00003 1.70822 A31 2.15861 0.00000 0.00000 -0.00004 -0.00004 2.15857 A32 1.85763 0.00000 0.00000 -0.00001 -0.00001 1.85762 A33 2.17521 0.00000 0.00000 -0.00004 -0.00004 2.17517 A34 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A35 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A36 2.18946 0.00000 0.00000 0.00000 0.00000 2.18946 A37 2.15856 0.00000 0.00000 0.00001 0.00001 2.15857 A38 1.85763 0.00000 0.00000 0.00000 0.00000 1.85762 A39 2.17518 0.00000 0.00000 -0.00001 -0.00001 2.17517 A40 1.90089 0.00000 0.00000 -0.00001 -0.00001 1.90088 A41 2.18945 0.00000 0.00000 0.00001 0.00001 2.18946 A42 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 D1 0.10858 0.00000 0.00000 -0.00012 -0.00012 0.10846 D2 2.77956 0.00000 0.00000 -0.00007 -0.00007 2.77949 D3 -3.01593 0.00000 0.00000 -0.00013 -0.00013 -3.01606 D4 -0.34495 0.00000 0.00000 -0.00007 -0.00007 -0.34502 D5 -0.11007 0.00000 0.00000 0.00008 0.00008 -0.10999 D6 3.06298 0.00000 0.00000 0.00010 0.00010 3.06307 D7 3.01487 0.00000 0.00000 0.00009 0.00009 3.01496 D8 -0.09526 0.00000 0.00000 0.00010 0.00010 -0.09516 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D10 2.64027 0.00000 0.00000 -0.00012 -0.00012 2.64015 D11 -1.88200 0.00000 0.00000 0.00000 0.00000 -1.88200 D12 -2.64013 0.00000 0.00000 -0.00002 -0.00002 -2.64015 D13 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D14 1.76109 0.00000 0.00000 -0.00006 -0.00006 1.76103 D15 -0.10855 0.00000 0.00000 0.00009 0.00009 -0.10846 D16 3.01594 0.00000 0.00000 0.00012 0.00012 3.01606 D17 -2.77972 0.00000 0.00000 0.00023 0.00023 -2.77950 D18 0.34476 0.00000 0.00000 0.00026 0.00026 0.34502 D19 1.79901 0.00000 0.00000 0.00013 0.00013 1.79914 D20 -1.35969 0.00000 0.00000 0.00017 0.00017 -1.35953 D21 0.66449 0.00000 0.00000 -0.00001 -0.00001 0.66447 D22 2.84634 0.00000 0.00000 -0.00003 -0.00003 2.84631 D23 -1.19971 0.00000 0.00000 -0.00001 -0.00001 -1.19972 D24 -1.49858 0.00000 0.00000 -0.00002 -0.00002 -1.49860 D25 0.68327 0.00000 0.00000 -0.00003 -0.00003 0.68324 D26 2.92041 0.00000 0.00000 -0.00001 -0.00001 2.92039 D27 2.78801 0.00000 0.00000 0.00000 0.00000 2.78802 D28 -1.31332 0.00000 0.00000 -0.00002 -0.00002 -1.31333 D29 0.92381 0.00000 0.00000 0.00001 0.00001 0.92382 D30 0.11012 0.00000 0.00000 -0.00013 -0.00013 0.10999 D31 -3.06296 0.00000 0.00000 -0.00011 -0.00011 -3.06307 D32 -3.01479 0.00000 0.00000 -0.00017 -0.00017 -3.01496 D33 0.09531 0.00000 0.00000 -0.00015 -0.00015 0.09516 D34 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D35 3.10790 0.00000 0.00000 0.00003 0.00003 3.10793 D36 -3.10796 0.00000 0.00000 0.00003 0.00003 -3.10793 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 0.98316 0.00000 0.00000 -0.00002 -0.00002 0.98313 D39 -0.86771 0.00000 0.00000 -0.00019 -0.00019 -0.86789 D40 2.70486 0.00000 0.00000 0.00001 0.00001 2.70487 D41 3.09526 0.00000 0.00000 -0.00001 -0.00001 3.09525 D42 1.24440 0.00000 0.00000 -0.00017 -0.00017 1.24423 D43 -1.46622 0.00000 0.00000 0.00002 0.00002 -1.46619 D44 -1.21930 0.00000 0.00000 0.00002 0.00002 -1.21928 D45 -3.07016 0.00000 0.00000 -0.00015 -0.00015 -3.07031 D46 0.50241 0.00000 0.00000 0.00005 0.00005 0.50246 D47 0.86788 0.00000 0.00000 0.00001 0.00001 0.86790 D48 -2.70488 0.00000 0.00000 0.00001 0.00001 -2.70487 D49 -1.24422 0.00000 0.00000 0.00000 0.00000 -1.24423 D50 1.46620 0.00000 0.00000 -0.00001 -0.00001 1.46619 D51 3.07033 0.00000 0.00000 -0.00003 -0.00003 3.07031 D52 -0.50242 0.00000 0.00000 -0.00003 -0.00003 -0.50246 D53 -1.70407 0.00000 0.00000 -0.00007 -0.00007 -1.70414 D54 1.30479 0.00000 0.00000 -0.00005 -0.00005 1.30474 D55 2.94076 0.00000 0.00000 -0.00007 -0.00007 2.94069 D56 -0.33357 0.00000 0.00000 -0.00005 -0.00005 -0.33362 D57 0.23536 0.00000 0.00000 0.00013 0.00013 0.23549 D58 -3.03897 0.00000 0.00000 0.00015 0.00015 -3.03882 D59 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D60 -3.00843 0.00000 0.00000 0.00003 0.00003 -3.00840 D61 3.00835 0.00000 0.00000 0.00005 0.00005 3.00840 D62 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D63 0.33361 0.00000 0.00000 0.00001 0.00001 0.33362 D64 -2.94070 0.00000 0.00000 0.00001 0.00001 -2.94069 D65 3.03881 0.00000 0.00000 0.00001 0.00001 3.03882 D66 -0.23550 0.00000 0.00000 0.00001 0.00001 -0.23549 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.961151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4909 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4113 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4824 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2263 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0872 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0896 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,16) 1.509 -DE/DX = 0.0 ! ! R17 R(13,20) 1.509 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4059 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R21 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R23 R(20,22) 1.4059 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.221 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5814 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.1903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5763 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.4617 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.0922 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.578 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.0935 -DE/DX = 0.0 ! ! A9 A(2,3,16) 101.6516 -DE/DX = 0.0 ! ! A10 A(4,3,8) 113.4638 -DE/DX = 0.0 ! ! A11 A(4,3,16) 98.9411 -DE/DX = 0.0 ! ! A12 A(8,3,16) 93.375 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.2206 -DE/DX = 0.0 ! ! A14 A(3,4,11) 122.5816 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1905 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.897 -DE/DX = 0.0 ! ! A17 A(4,5,9) 115.5788 -DE/DX = 0.0 ! ! A18 A(6,5,9) 122.4984 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.8977 -DE/DX = 0.0 ! ! A20 A(1,6,10) 115.5783 -DE/DX = 0.0 ! ! A21 A(5,6,10) 122.4983 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.5394 -DE/DX = 0.0 ! ! A23 A(14,13,16) 116.3859 -DE/DX = 0.0 ! ! A24 A(14,13,20) 116.3861 -DE/DX = 0.0 ! ! A25 A(15,13,16) 108.0298 -DE/DX = 0.0 ! ! A26 A(15,13,20) 108.0295 -DE/DX = 0.0 ! ! A27 A(16,13,20) 99.9289 -DE/DX = 0.0 ! ! A28 A(3,16,13) 91.4548 -DE/DX = 0.0 ! ! A29 A(3,16,17) 102.4665 -DE/DX = 0.0 ! ! A30 A(3,16,18) 97.8724 -DE/DX = 0.0 ! ! A31 A(13,16,17) 123.6795 -DE/DX = 0.0 ! ! A32 A(13,16,18) 106.4343 -DE/DX = 0.0 ! ! A33 A(17,16,18) 124.6304 -DE/DX = 0.0 ! ! A34 A(16,18,19) 125.1608 -DE/DX = 0.0 ! ! A35 A(16,18,22) 108.9123 -DE/DX = 0.0 ! ! A36 A(19,18,22) 125.447 -DE/DX = 0.0 ! ! A37 A(13,20,21) 123.6766 -DE/DX = 0.0 ! ! A38 A(13,20,22) 106.4341 -DE/DX = 0.0 ! ! A39 A(21,20,22) 124.6287 -DE/DX = 0.0 ! ! A40 A(18,22,20) 108.9128 -DE/DX = 0.0 ! ! A41 A(18,22,23) 125.4465 -DE/DX = 0.0 ! ! A42 A(20,22,23) 125.1609 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.2213 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 159.2572 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -172.8003 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -19.7644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -6.3067 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 175.4956 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 172.7395 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) -5.4581 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0022 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 151.2764 -DE/DX = 0.0 ! ! D11 D(1,2,3,16) -107.8305 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -151.2685 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.0101 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 100.9032 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -6.2193 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 172.8004 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -159.2665 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) 19.7532 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) 103.0756 -DE/DX = 0.0 ! ! D20 D(16,3,4,11) -77.9046 -DE/DX = 0.0 ! ! D21 D(2,3,16,13) 38.0723 -DE/DX = 0.0 ! ! D22 D(2,3,16,17) 163.0834 -DE/DX = 0.0 ! ! D23 D(2,3,16,18) -68.7385 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) -85.8623 -DE/DX = 0.0 ! ! D25 D(4,3,16,17) 39.1488 -DE/DX = 0.0 ! ! D26 D(4,3,16,18) 167.3269 -DE/DX = 0.0 ! ! D27 D(8,3,16,13) 159.7414 -DE/DX = 0.0 ! ! D28 D(8,3,16,17) -75.2475 -DE/DX = 0.0 ! ! D29 D(8,3,16,18) 52.9307 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 6.3096 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) -175.4946 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -172.7348 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) 5.461 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -0.0027 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 178.0697 -DE/DX = 0.0 ! ! D36 D(9,5,6,1) -178.0731 -DE/DX = 0.0 ! ! D37 D(9,5,6,10) -0.0007 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 56.3307 -DE/DX = 0.0 ! ! D39 D(14,13,16,17) -49.7159 -DE/DX = 0.0 ! ! D40 D(14,13,16,18) 154.9772 -DE/DX = 0.0 ! ! D41 D(15,13,16,3) 177.3454 -DE/DX = 0.0 ! ! D42 D(15,13,16,17) 71.2988 -DE/DX = 0.0 ! ! D43 D(15,13,16,18) -84.0081 -DE/DX = 0.0 ! ! D44 D(20,13,16,3) -69.8608 -DE/DX = 0.0 ! ! D45 D(20,13,16,17) -175.9073 -DE/DX = 0.0 ! ! D46 D(20,13,16,18) 28.7858 -DE/DX = 0.0 ! ! D47 D(14,13,20,21) 49.7259 -DE/DX = 0.0 ! ! D48 D(14,13,20,22) -154.9781 -DE/DX = 0.0 ! ! D49 D(15,13,20,21) -71.2887 -DE/DX = 0.0 ! ! D50 D(15,13,20,22) 84.0073 -DE/DX = 0.0 ! ! D51 D(16,13,20,21) 175.9172 -DE/DX = 0.0 ! ! D52 D(16,13,20,22) -28.7867 -DE/DX = 0.0 ! ! D53 D(3,16,18,19) -97.6359 -DE/DX = 0.0 ! ! D54 D(3,16,18,22) 74.7587 -DE/DX = 0.0 ! ! D55 D(13,16,18,19) 168.4934 -DE/DX = 0.0 ! ! D56 D(13,16,18,22) -19.112 -DE/DX = 0.0 ! ! D57 D(17,16,18,19) 13.4852 -DE/DX = 0.0 ! ! D58 D(17,16,18,22) -174.1202 -DE/DX = 0.0 ! ! D59 D(16,18,22,20) -0.0016 -DE/DX = 0.0 ! ! D60 D(16,18,22,23) -172.3704 -DE/DX = 0.0 ! ! D61 D(19,18,22,20) 172.3659 -DE/DX = 0.0 ! ! D62 D(19,18,22,23) -0.0029 -DE/DX = 0.0 ! ! D63 D(13,20,22,18) 19.1144 -DE/DX = 0.0 ! ! D64 D(13,20,22,23) -168.4898 -DE/DX = 0.0 ! ! D65 D(21,20,22,18) 174.1113 -DE/DX = 0.0 ! ! D66 D(21,20,22,23) -13.4929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-10-3\Freq\RB3LYP\6-31G(d)\C11H10O2\SCAN-USER-1\18-Oct-2 016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Title Card Required\\0,1\C,-0.0738430361,-0.2284513862,0.040105 5928\C,-1.1705195175,0.4970173891,-0.6442750678\C,-1.1758474253,1.9073 917455,-0.6956858594\C,-0.0849102091,2.6890546978,-0.0662140536\C,0.92 18957363,1.9336803624,0.7328679419\C,0.9270040925,0.5906978595,0.78178 48284\H,-1.6409789455,-0.0773424376,-1.4338989772\H,-1.6505448888,2.41 91947182,-1.5248067195\H,1.6652438415,2.5396708158,1.2449093799\H,1.67 48010607,0.0292322948,1.3363419488\O,0.0176395869,3.9055770228,-0.1974 918577\O,0.0379449453,-1.4504907554,-0.0022713391\C,-2.4113178609,1.28 19297143,1.6465653741\H,-1.3819641055,1.2988529676,2.0035064264\H,-3.0 69970792,1.3116474168,2.530281025\C,-2.81909094,2.4027858198,0.7222459 855\H,-2.6387876539,3.4514082399,0.9324280047\C,-3.8903697811,1.914686 5113,-0.046384824\H,-4.5301034717,2.5187323389,-0.6811553242\C,-2.8103 284645,0.0936716281,0.8064329312\H,-2.6222528394,-0.9354542863,1.09249 01799\C,-3.8850677792,0.5163582235,0.0046203427\H,-4.5200680526,-0.137 1471207,-0.584251939\\Version=ES64L-G09RevD.01\State=1-A\HF=-575.52653 49\RMSD=2.100e-09\RMSF=3.741e-06\ZeroPoint=0.1811965\Thermal=0.1914282 \Dipole=-0.9825794,0.0133791,0.4697636\DipoleDeriv=1.0830157,-0.095165 3,0.0916431,-0.449303,1.1835319,0.1362636,0.5511425,-0.0176634,0.27215 72,-0.4647229,0.3993142,-0.0056254,0.3946452,-0.0601212,0.0255801,-0.2 237562,0.1248808,-0.0313311,-0.4587241,-0.4016348,0.0238317,-0.4128218 ,-0.0771078,-0.0224079,-0.1933622,-0.1233755,-0.0205602,1.0787717,0.10 09022,0.0857551,0.4875279,1.1745796,-0.2013021,0.5171345,-0.0439684,0. 2854258,-0.1227369,0.2440838,-0.0075462,0.2588707,-0.0427603,0.1101866 ,-0.0404142,0.1297862,-0.0911129,-0.1188982,-0.2444644,0.0110924,-0.26 15995,-0.0642698,-0.1122677,-0.02046,-0.1321188,-0.0734365,0.0091977,- 0.0416302,-0.0294885,0.0183968,0.0012202,-0.0442167,-0.0508485,-0.0044 047,0.0026721,0.0090593,0.0394135,-0.0328098,-0.0220071,0.0048869,0.04 38271,-0.0494244,0.0038496,-0.000819,0.0008717,-0.0407496,-0.0610923,- 0.0591268,0.0239687,-0.0328801,-0.076973,-0.0155055,0.0639208,0.000150 8,0.0359897,-0.0641459,0.0531721,0.0283697,0.035023,-0.0811953,0.01752 74,0.0602372,-0.5799764,-0.0539097,-0.0229638,-0.4340318,-1.1283822,0. 1648456,-0.0957982,0.0964921,-0.3737189,-0.5836628,0.0563245,-0.025946 5,0.4301,-1.1396775,-0.1089879,-0.1267609,-0.0412951,-0.3587038,0.0984 337,0.0012577,0.0115844,-0.0037916,-0.1239506,0.0010465,-0.1266089,0.0 005176,-0.0967023,-0.0084443,-0.003729,-0.098311,-0.0011373,0.0299887, 0.0011117,-0.0271395,0.0013808,0.070666,-0.0127408,0.0021423,0.0695593 ,0.0025887,0.0906703,-0.0047582,0.0818251,-0.0047119,-0.0469491,-0.063 8917,0.1095379,0.0183088,0.0468133,0.0625513,-0.0161682,-0.1686545,0.0 539298,0.212506,0.0617519,-0.0134287,-0.0063667,-0.0092627,-0.024435,- 0.012567,0.0120083,-0.0267306,0.0409793,-0.0265423,0.0010613,0.0761631 ,0.1082311,-0.0388118,-0.1514258,0.2594699,-0.2621324,-0.124875,0.0626 78,0.02851,-0.0648886,0.0517179,0.0400491,0.0437612,-0.1280995,0.06839 07,0.051901,-0.062709,-0.1088282,0.0260824,-0.059902,0.0593524,0.02745 57,-0.1643797,-0.0440908,0.2145084,0.0615527,0.0135307,-0.0074432,0.01 07471,-0.0210675,0.0170573,0.0110759,0.0313901,0.0377614,-0.0257577,0. 0044179,0.0749288,-0.0891366,-0.0098388,0.1435814,0.2646931,0.2557135, -0.1545689,0.0633241,-0.0329461,-0.0623211,-0.0606907,0.0312539,-0.042 7585,-0.1234744,-0.0678614,0.0600424\Polar=142.3599975,0.2384763,138.7 607527,6.1355842,-2.0473259,82.0372445\PG=C01 [X(C11H10O2)]\NImag=1\\0 .41390695,-0.05490838,0.89651007,0.14830788,0.02804947,0.30708055,-0.1 4746009,0.01825391,-0.06268788,0.32622545,0.03559585,-0.09829043,0.005 77353,-0.02752751,0.64911560,-0.07693314,0.01769347,-0.11100537,0.2507 1818,0.11309260,0.38712787,-0.00152281,0.02340697,-0.00475652,-0.08035 472,-0.02259954,-0.02310278,0.32571204,0.00421483,-0.02270266,0.014032 23,0.02265205,-0.31851408,-0.01983042,0.04332997,0.63199854,0.00772722 ,0.01436718,0.00159273,-0.02496068,0.03588874,-0.09601002,0.24907482,- 0.12903540,0.40476935,0.01538347,-0.00271503,0.01859126,-0.00131651,-0 .00347033,0.00810952,-0.14700877,-0.04145439,-0.07398524,0.41301834,0. 00417222,0.00075316,0.00000427,-0.02351640,-0.02484138,-0.01238434,-0. 02312886,-0.10054866,-0.01904715,0.06192906,0.89027018,0.01833866,0.00 024541,0.00224627,-0.00294687,-0.01214055,0.00352562,-0.06113335,-0.00 702509,-0.10919710,0.14442171,-0.06948279,0.31420360,0.00703691,-0.018 67914,0.00444698,-0.00177417,0.00140603,-0.00020399,-0.01429030,0.0093 9901,-0.02166164,-0.16010136,0.01686126,-0.06030998,0.43517932,-0.0073 6484,-0.03026118,-0.00549677,0.00127573,-0.00137772,0.00147270,-0.0049 5480,0.01509498,-0.00758406,0.01378687,-0.08725975,0.01109575,0.076653 61,0.83368840,0.00376320,-0.01414054,0.00414240,-0.00094185,0.00306395 ,-0.00016019,-0.01772103,0.00252758,-0.00028150,-0.05855790,0.01445890 ,-0.12017711,0.22717821,0.02074601,0.28240795,-0.15983351,-0.02174331, -0.05880411,-0.01424309,-0.01117667,-0.02096464,-0.00175351,-0.0014182 8,-0.00009084,0.00683407,0.01922779,0.00301608,-0.09881780,0.00722212, -0.03826462,0.43624656,-0.01854941,-0.08958811,-0.01378967,0.00342873, 0.01532265,0.00628171,-0.00134170,-0.00172134,-0.00136055,0.00789155,- 0.02845037,0.00791065,-0.00679591,-0.51836302,0.01204962,-0.06291193,0 .82682669,-0.05725756,-0.01714183,-0.11811204,-0.01800236,-0.00380335, -0.00055494,-0.00082369,-0.00295750,0.00016266,0.00308887,0.01655324,0 .00253350,-0.03778385,0.02004974,-0.07433718,0.23256138,-0.05875038,0. 28819858,-0.01164399,-0.01368370,-0.01955795,-0.09040627,-0.05944795,- 0.10790349,0.00355676,-0.00309611,-0.00098162,0.00325035,-0.00017700,- 0.00166538,0.00036997,0.00058574,0.00066557,-0.00267222,0.00391959,-0. 00239689,0.10626279,0.00594584,0.00946499,0.01237223,-0.06465016,-0.13 405436,-0.11378091,-0.01614065,-0.01308576,-0.02238533,0.00577739,-0.0 0283983,0.00078806,-0.00018900,-0.00001341,0.00022227,0.00235193,-0.00 136055,0.00059960,0.07038810,0.14007737,-0.00411056,-0.01283691,-0.008 60734,-0.11319385,-0.11839423,-0.20045944,0.00172920,0.00653742,0.0085 1559,-0.00420053,0.00216834,0.00227286,0.00051587,-0.00031350,-0.00032 385,-0.00193089,0.00199558,0.00039413,0.11153419,0.12025341,0.20706117 ,0.00329354,0.00010239,-0.00167039,0.00340904,0.00312824,-0.00138181,- 0.09131655,0.05168818,-0.11281248,-0.01169491,0.01206809,-0.02039400,- 0.00262286,-0.00409245,-0.00210120,0.00037262,-0.00053276,0.00070797,- 0.00115780,-0.00032503,0.00198333,0.10729952,-0.00601988,-0.00307270,- 0.00041257,0.01634716,-0.01167304,0.02385327,0.05648640,-0.11674245,0. 10686088,-0.00639424,0.00944747,-0.01383988,-0.00249481,-0.00158986,-0 .00047379,0.00022889,-0.00001077,-0.00023990,0.00044955,0.00130143,-0. 00071512,-0.06225220,0.12203755,-0.00375626,-0.00181025,0.00246225,0.0 0058906,-0.00504908,0.00725080,-0.11849867,0.11142914,-0.21686615,-0.0 0375342,0.01149127,-0.00853777,-0.00173990,-0.00186666,0.00057457,0.00 049840,0.00029451,-0.00032918,0.00195092,0.00057990,-0.00076149,0.1172 7037,-0.11321028,0.22407043,0.00516852,0.00140006,-0.00594421,0.000456 84,0.00051350,0.00122069,-0.00107234,0.00335730,-0.00272968,-0.0123691 5,-0.01555505,-0.01005055,-0.18598502,-0.10813893,-0.10191706,0.006729 99,0.00259789,-0.00129309,0.00000457,-0.00018150,0.00015421,-0.0009089 5,-0.00069322,-0.00064809,0.18843192,0.00372999,-0.00190385,0.00386381 ,-0.00035238,-0.00019440,-0.00028649,0.00174649,-0.00203395,0.00180297 ,0.01223916,0.01007807,0.00843619,-0.10853795,-0.14230980,-0.07396224, -0.02382624,-0.01326072,-0.01639687,-0.00013210,0.00008827,-0.00013625 ,0.00065246,0.00059982,0.00041633,0.11678914,0.14856545,-0.00761839,0. 00114769,0.00834395,0.00093728,0.00010679,-0.00090920,-0.00200516,0.00 262467,-0.00077110,-0.01221989,-0.01260009,-0.00356362,-0.10082216,-0. 07272329,-0.11049225,0.00044550,0.00168196,0.00877516,0.00008625,-0.00 001160,-0.00020432,-0.00080738,-0.00027210,0.00001996,0.11297134,0.079 45944,0.10406583,-0.01238733,0.01461336,-0.01108172,-0.00103222,-0.003 53780,-0.00246509,0.00045765,-0.00041846,0.00125261,0.00521080,-0.0017 7270,-0.00580162,0.00656762,-0.00254410,-0.00123653,-0.18757492,0.1000 3278,-0.11006539,-0.00090883,0.00063291,-0.00069301,0.00000209,0.00019 154,0.00013969,-0.00167125,0.00046322,0.00377731,0.19014453,-0.0132711 3,0.01031933,-0.00952896,-0.00187817,-0.00238976,-0.00170600,0.0004245 6,-0.00018508,0.00024314,-0.00421860,-0.00225950,-0.00313706,0.0239420 5,-0.01191488,0.01790274,0.10051057,-0.12997046,0.07463119,-0.00072093 ,0.00058565,-0.00046272,0.00013733,0.00009996,0.00011527,-0.00020725,0 .00096370,-0.00028870,-0.10787832,0.13515615,-0.01138217,0.01149798,-0 .00378733,-0.00185338,-0.00252255,-0.00045507,0.00090970,-0.00015267,- 0.00091894,-0.00732315,-0.00043241,0.00865687,-0.00128753,-0.00016910, 0.00759158,-0.10899375,0.07340014,-0.12124146,-0.00075927,0.00022472,0 .00003392,0.00007649,-0.00000990,-0.00021361,0.00380104,-0.00006739,-0 .00431361,0.12176588,-0.08089321,0.11576271,-0.00701585,0.00026675,-0. 00575590,-0.00157089,-0.00147817,-0.00548686,0.00415056,-0.04231949,0. 00229176,-0.09229004,-0.04805016,-0.01247784,0.01781737,0.03167064,-0. 00807336,-0.00210964,0.00338794,-0.00314043,-0.00051914,-0.00244540,0. 00134770,0.00169822,0.00101784,0.00222390,0.00235284,-0.00130144,0.003 11492,-0.00096926,0.00151350,0.00195056,0.07622565,-0.00174280,-0.0002 4244,0.00008411,-0.00301327,0.00651455,-0.00648012,-0.03479756,-0.0563 0343,-0.00308514,-0.04848859,-0.66603453,0.06896871,0.01649472,-0.0634 2335,0.02332727,0.00735184,0.00774300,0.00464682,-0.00027519,-0.001999 05,0.00041819,0.00172997,0.00072255,-0.00225176,0.00078911,0.00168137, 0.00049324,0.00066138,-0.00234154,-0.00052132,0.06118292,0.77672711,-0 .00442761,-0.00029539,-0.00209237,-0.00142091,0.00015378,0.00145775,-0 .00147669,-0.01796860,0.01582032,-0.01396714,0.06711387,-0.08462635,-0 .00478187,0.03498218,0.01244783,-0.00417707,0.00122363,-0.00136556,0.0 0025429,-0.00034365,-0.00041150,0.00347990,0.00116894,0.00171315,0.003 09903,-0.00164807,0.00040798,0.00127690,0.00150409,-0.00147552,0.02309 769,-0.08480872,0.05525459,-0.09304738,0.05139517,-0.01574143,0.003562 75,0.04281936,-0.00085505,-0.00160313,0.00101065,-0.00562498,-0.007023 88,-0.00073652,-0.00571800,-0.00202593,-0.00367859,-0.00284550,0.01818 099,-0.03153635,-0.00561382,0.00171732,-0.00084627,0.00227422,-0.00054 009,0.00254819,0.00116862,-0.00095367,-0.00135706,0.00205075,0.0023472 8,0.00152962,0.00301594,0.00276028,0.00018580,0.00154311,0.07718146,0. 05172548,-0.67209610,-0.02615626,0.03503788,-0.05380396,0.00819356,0.0 0283973,0.00697577,0.00603567,0.00136385,-0.00023181,-0.00026316,-0.00 770851,0.00718271,-0.00529691,-0.01615839,-0.06762236,-0.01754611,-0.0 0146499,0.00078844,0.00233561,0.00030380,-0.00197447,-0.00029374,-0.00 055518,-0.00242301,0.00060466,-0.00055704,0.00176586,-0.00056897,-0.00 005531,0.00044450,0.00011121,-0.06468893,0.78428988,-0.01727343,-0.024 31413,-0.07781591,-0.00417740,0.02305093,0.01391063,-0.00163166,-0.000 56696,0.00102731,-0.00454258,0.00012567,-0.00209504,-0.00361566,-0.001 88026,-0.00088908,-0.00334883,-0.02918049,0.01628243,0.00360466,-0.001 07522,0.00162816,0.00022995,0.00046054,-0.00041488,0.00133254,-0.00142 532,-0.00140994,0.00313581,0.00157278,0.00032915,0.00155255,-0.0000658 2,0.00090446,0.02724360,0.03173944,0.04674479,0.00194624,-0.00040621,0 .00185891,-0.00868469,-0.00403291,0.01453274,-0.00869123,0.00501896,0. 01417209,0.00194231,0.00054840,0.00181365,-0.00108749,0.00053598,-0.00 043695,-0.00108351,-0.00057575,-0.00039387,-0.00044935,-0.00028495,-0. 00006565,-0.00045340,0.00027618,-0.00008408,-0.00017984,-0.00002612,0. 00001391,-0.00017994,0.00002557,0.00001171,-0.00086124,-0.00044995,-0. 00023065,-0.00086485,0.00042979,-0.00026433,0.63575797,-0.00007367,0.0 0084675,-0.00135687,0.00405294,-0.00058664,-0.00457416,-0.00321500,-0. 00097495,0.00332083,0.00001128,0.00080929,0.00131249,-0.00003712,0.000 16385,0.00033752,0.00007031,0.00013678,-0.00038451,-0.00025789,0.00000 190,0.00029022,0.00025351,-0.00004044,-0.00028428,0.00000530,0.0000134 9,-0.00003296,-0.00000433,0.00001893,0.00003788,-0.00005285,-0.0005591 2,-0.00018118,0.00004549,-0.00057753,0.00022656,0.00285331,0.40447166, -0.00098291,0.00187131,0.00000526,0.01215829,0.00873142,-0.01963953,0. 01249407,-0.00999956,-0.01924296,-0.00097132,-0.00193707,0.00004706,0. 00058586,-0.00006257,-0.00046132,0.00058170,0.00002324,-0.00043819,-0. 00000874,0.00035272,0.00004906,-0.00002473,-0.00034608,0.00009564,0.00 003341,-0.00003442,0.00008517,0.00003348,0.00003951,0.00007990,-0.0000 6958,0.00053234,0.00006796,-0.00006935,-0.00048566,0.00009035,0.054152 06,0.00511582,0.53913643,0.00052361,0.00058422,0.00072199,-0.00038980, -0.00028900,0.00085250,-0.00039723,0.00034954,0.00082631,0.00053109,-0 .00052882,0.00075589,-0.00160742,-0.00065450,0.00114560,-0.00161346,0. 00072483,0.00109503,-0.00006490,0.00000169,0.00005985,-0.00006384,0.00 000228,0.00005957,0.00000079,0.00001019,-0.00005042,0.00000025,-0.0000 1368,-0.00004935,-0.00022613,0.00025559,-0.00006338,-0.00022356,-0.000 25803,-0.00004530,-0.29851542,-0.00410860,-0.08701182,0.32526541,0.000 42232,0.00025419,-0.00094747,-0.00068198,-0.00036246,-0.00035212,0.000 63524,-0.00025920,0.00038258,-0.00043491,0.00036669,0.00084127,-0.0000 8794,-0.00009796,-0.00003975,0.00011764,-0.00012291,0.00007210,0.00014 352,-0.00001703,-0.00002859,-0.00013500,-0.00001754,0.00003454,-0.0000 8117,-0.00001991,0.00002466,0.00007624,-0.00001794,-0.00001908,0.00009 190,-0.00041934,-0.00006734,-0.00007005,-0.00041337,0.00010404,-0.0039 2519,-0.05200503,-0.00108885,0.00427375,0.05060606,-0.00020882,-0.0008 0622,-0.00116177,-0.00060018,-0.00093068,0.00006282,-0.00065516,0.0009 4971,-0.00003269,-0.00018336,0.00069283,-0.00128180,0.00056544,0.00049 413,0.00020091,0.00056154,-0.00046597,0.00023186,0.00011542,0.00002713 ,0.00005830,0.00012572,-0.00002070,0.00005775,-0.00006628,-0.00003921, 0.00006329,-0.00007233,0.00004462,0.00006182,0.00027694,-0.00001173,0. 00009650,0.00028261,0.00005099,0.00008794,-0.08197699,-0.00106962,-0.0 7274803,0.08860128,0.00150940,0.08270879,0.00018256,-0.00046734,-0.000 14929,-0.00006809,-0.00029298,0.00044139,-0.00006570,0.00033595,0.0004 0058,0.00017168,0.00045217,-0.00018511,0.00024861,-0.00005501,0.000290 72,0.00024784,0.00007816,0.00028646,-0.00013248,0.00001335,0.00016717, -0.00012757,-0.00000382,0.00016466,-0.00002900,-0.00002311,0.00000037, -0.00002950,0.00002266,-0.00000133,-0.00001917,-0.00027638,0.00001472, -0.00002296,0.00027975,-0.00000661,-0.13431014,0.00391413,0.11789948,- 0.01761458,0.00082741,0.02456616,0.14830476,-0.00100436,0.00056583,-0. 00033436,0.00065493,-0.00170197,-0.00236050,-0.00057810,-0.00167562,0. 00235694,0.00094493,0.00057230,0.00028714,-0.00002370,-0.00003042,0.00 008348,0.00003825,-0.00002677,-0.00006964,0.00064651,0.00019281,-0.000 42618,-0.00064061,0.00021576,0.00040574,-0.00004089,0.00002458,-0.0000 0543,0.00004171,0.00002579,0.00000546,-0.00021254,-0.00042489,-0.00012 199,0.00023078,-0.00043045,0.00015762,0.00406912,-0.03322673,-0.005794 43,-0.00026019,0.00033715,0.00041329,-0.00441961,0.04319729,-0.0007399 6,0.00034588,-0.00006226,0.00085579,0.00196529,-0.00176375,0.00091566, -0.00196497,-0.00179241,-0.00080828,-0.00039771,-0.00005779,0.00017226 ,-0.00010987,0.00013230,0.00016911,0.00012281,0.00012940,0.00009044,0. 00002240,-0.00007901,0.00013764,-0.00004321,-0.00010702,0.00001852,-0. 00000434,0.00002600,0.00001546,0.00000450,0.00002529,0.00021493,0.0002 8673,0.00005509,0.00020079,-0.00024956,0.00006445,0.12215871,-0.005778 20,-0.20425491,-0.00526858,0.00029995,0.00910022,-0.13220128,0.0061486 1,0.22541941,0.00473990,-0.00284062,0.00924562,0.00917481,0.05158566,- 0.02211999,0.05232586,-0.04589296,-0.04038779,-0.02119480,-0.01247819, 0.00377306,0.00205839,-0.00249451,-0.00032181,0.00152065,0.00030948,-0 .00018248,-0.00264613,-0.00064714,0.00256097,-0.00729151,0.00084494,0. 00572881,0.00012000,-0.00028273,0.00032608,-0.00043173,-0.00010278,0.0 0019976,0.00081210,0.00609958,-0.00065115,-0.00175529,0.00405847,-0.00 196638,-0.07041969,0.02733240,-0.04469777,-0.00265163,0.02429980,-0.01 483085,0.00251924,-0.01156224,0.00762165,0.30282271,-0.00032106,-0.001 93211,-0.00063849,0.00197799,-0.00642688,-0.00305883,-0.00648876,-0.00 995357,0.00709429,-0.00076589,0.00064139,0.00067059,-0.00063524,0.0005 3443,0.00016082,-0.00029496,-0.00064157,0.00031582,0.00105722,-0.00067 162,-0.00004848,-0.00206409,0.00098221,0.00111838,0.00005321,0.0000184 4,-0.00002137,0.00006790,-0.00002787,-0.00007034,-0.00126562,-0.001836 87,-0.00013847,0.00039698,0.00027357,0.00042894,0.02043717,-0.14860273 ,0.04916064,-0.00043297,0.00488639,-0.00290231,-0.00095945,-0.00113081 ,-0.00014158,0.11216373,0.72247359,-0.00093513,-0.00016339,-0.00140576 ,-0.00274581,-0.01727045,0.00057773,-0.02854028,0.01397368,0.00368181, 0.00991500,0.00791404,0.00371029,-0.00005442,0.00054727,-0.00067465,0. 00010365,0.00046099,-0.00085019,0.00195621,0.00033292,-0.00100521,0.00 953894,-0.00218567,-0.00720565,-0.00020629,0.00005366,-0.00017165,-0.0 0005409,0.00010399,-0.00001543,-0.00205060,-0.00640098,0.00027346,0.00 020574,0.00004276,0.00021552,-0.03238389,0.05969771,-0.10273910,0.0003 1322,0.00526832,-0.00760254,-0.00375780,0.02304823,-0.01558257,0.22517 779,0.04715633,0.34593413,0.00027397,0.00025001,-0.00009774,-0.0005127 8,-0.00070947,0.00079517,-0.00315941,0.00466312,0.00156845,0.00035997, 0.00486723,0.00149159,-0.00000023,-0.00008003,0.00000053,0.00001661,0. 00010419,0.00001956,-0.00012426,0.00015974,0.00004071,0.00064582,-0.00 015010,-0.00025837,-0.00008178,0.00001000,-0.00000210,-0.00000294,-0.0 0001822,-0.00000088,0.00109959,-0.00237989,-0.00091818,-0.00010087,0.0 0010371,-0.00008593,0.00045746,0.00571587,0.00482130,0.00011362,-0.000 75045,0.00069229,0.00032559,0.00031504,-0.00039651,-0.04692984,-0.0447 6664,-0.02229206,0.04853853,-0.00025704,-0.00003593,-0.00008455,-0.000 24332,-0.00034608,0.00016429,0.00026204,-0.00031652,0.00012149,0.00011 056,-0.00079418,0.00001269,0.00008569,-0.00005657,0.00001723,-0.000004 66,0.00007458,-0.00001585,0.00005398,0.00002142,-0.00003495,0.00003215 ,0.00007334,-0.00020049,0.00001179,0.00001091,-0.00001138,-0.00000088, 0.00001414,0.00000909,-0.00034355,0.00072397,0.00012538,0.00007985,0.0 0004882,0.00001145,-0.00315205,-0.00853317,-0.00784165,0.00028733,0.00 024423,0.00007448,-0.00021011,-0.00016590,0.00035069,-0.05204876,-0.33 326350,-0.05234715,0.05371049,0.34661042,-0.00024615,0.00011984,-0.000 14204,0.00109288,0.00138466,-0.00100728,0.00312427,-0.00474359,-0.0018 4438,-0.00089250,-0.00318509,-0.00052830,0.00016354,-0.00005162,0.0000 1564,0.00006561,0.00001249,0.00003960,-0.00003998,-0.00015243,0.000102 40,-0.00055195,-0.00002911,0.00005480,0.00001419,-0.00000122,0.0000229 3,0.00000112,0.00001797,0.00002279,-0.00108325,0.00168853,0.00018920,0 .00006152,-0.00025957,0.00010569,0.00575361,0.01835447,0.00881151,-0.0 0026747,-0.00029086,0.00005228,0.00049470,-0.00092658,0.00038973,-0.02 709359,-0.05527592,-0.05845535,0.02185165,0.05788244,0.05229405,0.0013 0955,-0.00141582,0.00063804,-0.01522851,-0.01552951,0.00809317,-0.0292 8515,0.02366666,0.01632595,0.00015487,0.00105645,-0.00206850,-0.000929 56,0.00154023,-0.00005960,-0.00166348,-0.00122204,-0.00044932,0.001422 97,0.00000511,-0.00172303,0.00092128,-0.00082583,-0.00218278,0.0001827 8,-0.00003228,-0.00006086,0.00019820,-0.00011700,-0.00032754,0.0004231 7,0.00009175,0.00084973,-0.00019350,-0.00075644,0.00020018,-0.02184237 ,0.00660003,-0.01267659,-0.00065074,0.00101001,-0.00187465,-0.00072241 ,0.00055104,0.00081595,-0.19482012,-0.06577832,-0.14115445,0.00123047, 0.00229366,0.00311730,0.48114619,-0.00057620,-0.00010074,-0.00525737,- 0.01466939,-0.02944422,0.01980612,-0.02941801,0.02615722,0.01771861,0. 00287462,0.00225300,-0.00021112,-0.00180973,0.00198410,-0.00055985,-0. 00189653,-0.00134109,0.00029475,0.00146110,-0.00000770,-0.00240294,0.0 0238847,0.00007458,-0.00334910,0.00023750,0.00012533,-0.00032996,0.000 24443,-0.00000964,-0.00008118,-0.00019949,0.00042530,0.00072675,0.0009 9846,-0.00184072,0.00134398,0.01092868,0.00394961,0.00831092,-0.000651 39,-0.00440498,0.00356259,-0.00309881,-0.00156412,0.00127352,-0.019150 78,-0.12778181,-0.04718556,-0.02569600,-0.00149199,-0.01278618,-0.0681 1248,0.65592496,-0.00209634,0.00235556,-0.00390621,-0.00012752,-0.0129 7184,0.00786069,-0.00424934,0.01105825,0.00510961,0.00010319,0.0012059 9,-0.00154082,-0.00070007,0.00050767,0.00034593,-0.00063638,-0.0005272 5,0.00064876,0.00006619,0.00004909,-0.00018226,0.00425083,-0.00041807, -0.00064024,0.00002150,0.00011356,0.00000497,0.00022461,0.00001462,0.0 0002001,0.00116401,0.00093495,0.00002931,0.00080602,-0.00234125,0.0009 5160,-0.03124598,0.00621863,-0.02448808,-0.00060034,0.00399372,-0.0008 6343,-0.00311369,0.00074910,0.00036214,-0.11268829,-0.04421757,-0.1551 7537,-0.00249012,0.00109664,0.00163251,0.28841035,-0.09650791,0.396438 16,-0.00048415,0.00013213,-0.00034488,0.00085996,-0.00067767,0.0003397 1,-0.00013990,0.00019113,-0.00017946,0.00034347,0.00015122,0.00005310, 0.00004104,0.00008660,0.00006012,0.00007137,0.00007865,0.00003356,-0.0 0004733,0.00003715,-0.00000288,-0.00008688,-0.00006005,0.00030534,0.00 002233,0.00000612,-0.00000419,0.00001618,0.00000283,0.00001348,0.00001 079,-0.00013045,0.00005861,0.00024436,-0.00024261,0.00004519,-0.000590 26,-0.00219897,-0.00345513,0.00029292,0.00034149,-0.00058496,-0.000436 03,0.00062450,-0.00063660,-0.00542680,0.01522955,-0.01139585,-0.000912 19,-0.00035962,0.00170935,-0.15077989,0.09132693,-0.10817273,0.1504834 2,-0.00005076,-0.00015960,0.00000697,-0.00053424,-0.00024110,0.0001745 1,0.00005222,0.00036988,0.00035238,-0.00004821,-0.00000910,-0.00026853 ,-0.00002855,-0.00001044,0.00005328,-0.00001877,-0.00003552,0.00001302 ,0.00008970,-0.00003408,-0.00001040,0.00007334,0.00010982,-0.00003503, 0.00000347,0.00000484,0.00000108,0.00000517,-0.00000584,-0.00000775,0. 00008166,0.00003190,0.00002902,0.00007483,0.00007318,-0.00003488,-0.00 311902,-0.00108329,-0.00124837,-0.00013142,0.00087575,-0.00045295,0.00 005377,-0.00011172,0.00009123,-0.00668925,0.01150030,-0.00892405,0.000 89581,0.00020218,0.00037059,0.09166617,-0.14941313,0.09570588,-0.10196 115,0.14953778,0.00050755,-0.00018590,0.00014745,-0.00065552,0.0005601 7,-0.00008280,-0.00000689,-0.00029125,-0.00003011,0.00001202,0.0001317 0,-0.00001788,0.00001854,0.00001236,0.00002280,-0.00005588,-0.00016583 ,0.00005828,-0.00000104,-0.00002031,0.00002791,-0.00022866,0.00010450, -0.00000085,-0.00000017,-0.00001228,0.00000124,-0.00000633,0.00000021, -0.00000701,-0.00001512,-0.00022585,0.00001583,-0.00024817,0.00029176, 0.00001662,-0.00605836,-0.00014046,0.00225089,-0.00026806,0.00128597,- 0.00075284,0.00059425,-0.00077294,0.00052352,-0.00551086,0.01020649,-0 .00512783,0.00200215,-0.00029441,-0.00114388,-0.11191998,0.09747580,-0 .14428931,0.12177153,-0.10410372,0.14314559,-0.02129832,0.01255565,0.0 0286382,0.05194288,0.04331047,-0.04358830,0.00958533,-0.05294070,-0.01 833515,0.00471347,0.00355695,0.00900819,0.00152048,-0.00030509,-0.0001 5766,0.00203428,0.00247615,-0.00050099,-0.00730433,-0.00048849,0.00578 548,-0.00264250,0.00081680,0.00250717,-0.00043184,0.00011391,0.0001911 0,0.00011816,0.00030644,0.00030456,-0.00172068,-0.00420601,-0.00166206 ,0.00084900,-0.00611229,-0.00020711,-0.07003803,-0.02987717,-0.0422496 8,-0.00246604,-0.02537052,-0.01303760,0.00242275,0.01211933,0.00676041 ,-0.04823115,-0.00056887,0.00683478,-0.00034815,0.00096245,-0.00302161 ,0.02211802,0.07403661,0.00990930,0.00316913,-0.00033465,-0.00335816,0 .30443553,0.00132411,0.00014048,-0.00038066,0.00487527,-0.01104777,-0. 00632752,-0.00206017,-0.00533329,0.00331972,0.00030216,-0.00184219,0.0 0074099,0.00031857,-0.00069917,-0.00032817,0.00064149,0.00050020,-0.00 024899,0.00268913,0.00103347,-0.00167458,-0.00092709,-0.00069467,0.000 04538,-0.00007472,-0.00002993,0.00007291,-0.00006733,0.00001691,0.0000 1011,-0.00039595,0.00020408,-0.00044326,0.00112991,-0.00138825,0.00025 499,-0.02209752,-0.15665769,-0.04556268,0.00040120,0.00445948,0.001909 06,0.00072279,-0.00277385,-0.00073560,0.00117553,-0.06305964,-0.002349 68,0.00424148,-0.00239316,0.00122893,0.02392555,-0.03349941,0.01974883 ,-0.00129414,-0.00626777,-0.00089903,-0.09856827,0.71213380,0.00989845 ,-0.00757466,0.00431368,-0.02885292,-0.01310515,0.00516063,-0.00273114 ,0.01766539,-0.00092874,-0.00095951,0.00018864,-0.00146940,0.00008496, -0.00047134,-0.00079268,-0.00009638,-0.00063273,-0.00061680,0.00934993 ,0.00165711,-0.00724161,0.00203074,-0.00034054,-0.00098424,-0.00004815 ,-0.00010330,-0.00001302,-0.00020147,-0.00006891,-0.00016833,0.0002349 3,-0.00004137,0.00025054,-0.00218712,0.00650514,-0.00021189,-0.0303893 5,-0.05600637,-0.09505153,0.00032615,-0.00615363,-0.00736088,-0.003640 47,-0.02400761,-0.01384308,0.00673753,0.00701829,0.00016054,-0.0003463 0,0.00212517,-0.00517977,-0.00712971,0.02210697,0.00097405,-0.00314534 ,0.00068142,0.00260882,0.23332957,-0.07225380,0.35466939,0.00039847,-0 .00473666,0.00184132,-0.00312038,-0.00455696,0.00190340,-0.00052004,0. 00076309,0.00074226,0.00027414,-0.00025396,-0.00007972,0.00001744,-0.0 0010294,0.00002699,-0.00000013,0.00008030,-0.00000532,0.00064476,0.000 13517,-0.00026986,-0.00012282,-0.00015751,0.00005209,-0.00000312,0.000 01797,-0.00000211,-0.00008163,-0.00001083,-0.00000143,-0.00009951,-0.0 0011111,-0.00007808,0.00107920,0.00230990,-0.00108798,0.00047300,-0.00 528047,0.00515805,0.00010990,0.00079780,0.00063641,0.00032638,-0.00033 937,-0.00037022,-0.00030834,-0.00423809,-0.00001943,0.00178839,-0.0006 9576,-0.00055344,-0.00281240,-0.00065337,-0.00613911,0.00012405,0.0013 6421,0.00026842,-0.04765718,0.04510391,-0.02603432,0.04934553,-0.00016 827,-0.00059933,0.00000374,-0.00005658,-0.00002268,-0.00024350,0.00032 179,-0.00045415,-0.00019876,0.00024096,-0.00003914,0.00007646,0.000008 97,0.00007395,0.00001348,-0.00007316,-0.00005358,-0.00001212,-0.000068 21,0.00009027,0.00019594,-0.00005791,0.00003386,0.00004025,0.00000085, 0.00001237,-0.00000835,-0.00001143,0.00001172,0.00001218,-0.00007646,0 .00006574,-0.00000922,0.00026734,0.00060878,-0.00016292,0.00363793,-0. 00921975,0.00919659,-0.00030730,0.00026254,-0.00008474,0.00024891,-0.0 0012161,-0.00031619,-0.00116335,-0.00269260,-0.00230966,0.00067065,-0. 00044092,0.00060564,0.00020748,0.00015323,0.00103989,0.00007440,0.0000 2396,-0.00017946,0.05202059,-0.32325478,0.07155380,-0.05414417,0.33582 541,-0.00090694,0.00318182,-0.00076052,0.00309756,0.00463088,-0.002171 43,0.00108248,-0.00141533,-0.00089130,-0.00026352,-0.00012939,-0.00013 904,0.00006517,-0.00001452,0.00003951,0.00016887,0.00005791,0.00001285 ,-0.00054810,0.00002217,0.00003816,-0.00003690,0.00015705,0.00008830,0 .00000122,-0.00001719,0.00002469,0.00001505,0.00000215,0.00002195,0.00 006531,0.00026305,0.00008742,-0.00109223,-0.00172687,0.00032457,0.0056 3865,-0.01699561,0.00948044,-0.00024793,0.00027363,0.00003750,0.000470 72,0.00096764,0.00034516,-0.00293408,-0.00143492,-0.00492074,-0.000599 04,-0.00044267,0.00185072,-0.00372113,0.00329278,0.00176789,-0.0000400 3,0.00082829,0.00059691,-0.03137797,0.07444811,-0.06773287,0.02630206, -0.07846208,0.06226566,0.00018554,-0.00121998,-0.00198568,-0.02933190, -0.02282558,0.01816098,-0.01545838,0.01619115,0.00707727,0.00129492,0. 00146617,0.00049321,-0.00168688,0.00118351,-0.00053511,-0.00093117,-0. 00156285,0.00004958,0.00093440,0.00066959,-0.00226267,0.00143393,-0.00 012076,-0.00173685,0.00019915,0.00009442,-0.00033575,0.00018440,0.0000 2807,-0.00006560,-0.00019215,0.00078196,0.00015371,0.00042205,-0.00002 884,0.00085956,-0.02169739,-0.00769281,-0.01208395,-0.00064761,-0.0011 1240,-0.00177126,-0.00074097,-0.00048271,0.00086289,0.02285610,-0.0239 3668,-0.00522431,-0.00281257,-0.00049842,-0.00367136,-0.09474971,-0.02 061027,-0.03480306,0.00444196,0.01891136,0.00168003,-0.19541299,0.0547 8320,-0.14591497,0.00105338,-0.00204824,0.00317885,0.48000042,-0.00287 448,0.00213033,-0.00007396,0.02862332,0.02400476,-0.01896497,0.0147241 2,-0.02950712,-0.01701200,0.00043275,0.00010439,0.00496998,0.00184233, -0.00129053,-0.00015616,0.00173184,0.00198064,0.00044078,-0.00206882,0 .00033328,0.00326044,-0.00144121,0.00015007,0.00236521,-0.00022577,-0. 00000570,0.00008041,-0.00023491,0.00013879,0.00031972,-0.00092542,-0.0 0175490,-0.00114532,0.00028419,0.00030400,-0.00074009,-0.01336367,0.00 258451,-0.01038836,0.00063751,-0.00493929,-0.00327889,0.00287072,-0.00 168269,-0.00111725,-0.07267579,-0.03709306,-0.01940147,0.00018334,-0.0 0015533,-0.00318014,0.01983038,-0.33284496,0.02884713,-0.00180514,-0.0 0619901,-0.00329877,0.01035045,-0.12079104,0.04361449,0.02546487,-0.00 045083,0.01296818,0.08752931,0.66990664,0.00032307,-0.00147346,-0.0014 4775,-0.00627672,-0.01247717,0.00730779,-0.00130866,0.01570322,0.00815 801,-0.00211433,-0.00266383,-0.00409681,-0.00077730,0.00066432,0.00062 167,-0.00082490,-0.00063291,0.00035094,0.00441019,0.00037958,-0.000910 32,0.00017223,-0.00007293,-0.00035185,0.00024181,-0.00001100,0.0000151 0,0.00003965,-0.00012316,-0.00001014,0.00085760,0.00254524,0.00086426, 0.00115355,-0.00094623,0.00015144,-0.03030450,-0.00843510,-0.02327105, -0.00061814,-0.00370066,-0.00033257,-0.00332641,-0.00062383,0.00049945 ,0.01539848,-0.01689938,0.00383062,-0.00616153,-0.00094519,0.00207618, -0.03612424,-0.01134112,-0.08953140,0.00211797,0.01745622,0.00349583,- 0.11410162,0.04087312,-0.16160198,-0.00435075,-0.00096307,0.00076637,0 .28208280,0.07872581,0.38363145,0.00034418,-0.00014444,0.00006187,-0.0 0013764,-0.00020706,-0.00016228,0.00085098,0.00070881,0.00029025,-0.00 048353,-0.00015936,-0.00033422,0.00007185,-0.00007524,0.00003922,0.000 04147,-0.00008153,0.00006663,-0.00008683,0.00008060,0.00030001,-0.0000 4640,-0.00003735,-0.00000021,0.00001622,-0.00000167,0.00001359,0.00002 239,-0.00000628,-0.00000373,0.00024312,0.00024657,0.00002710,0.0000104 1,0.00013421,0.00004918,-0.00062817,0.00194432,-0.00361613,0.00029479, -0.00038751,-0.00056139,-0.00043079,-0.00067180,-0.00058877,0.00315728 ,0.00113290,-0.00323093,0.00013502,-0.00007582,-0.00002842,0.00457034, 0.00204567,0.00210697,-0.00121754,-0.00035568,0.00147870,-0.00535781,- 0.01614914,-0.01031512,-0.00090905,0.00047522,0.00168195,-0.14934452,- 0.09888990,-0.10050825,0.14888423,0.00005163,0.00000005,0.00026760,-0. 00005648,0.00036137,-0.00038235,0.00049363,-0.00028455,-0.00015705,0.0 0008506,-0.00014551,0.00001183,0.00001537,-0.00002438,-0.00000673,0.00 003023,-0.00001541,-0.00005002,-0.00009123,0.00010408,0.00002968,-0.00 008959,-0.00003248,0.00001475,-0.00000545,-0.00000536,0.00000773,-0.00 000335,0.00000556,-0.00000143,-0.00009129,0.00005539,0.00003236,-0.000 08282,0.00004651,-0.00003083,0.00267224,-0.00092972,0.00145520,0.00010 775,0.00080447,0.00033480,-0.00001315,-0.00006397,-0.00005314,0.000159 49,-0.00619572,-0.00006184,-0.00133991,-0.00003075,-0.00078326,-0.0186 5479,-0.00730282,-0.01665564,0.00044711,0.00084098,0.00052125,0.006146 27,0.01124416,0.00764296,-0.00075603,0.00018755,-0.00045508,-0.0994992 0,-0.16492294,-0.09503848,0.11047451,0.16630349,0.00000934,-0.00013296 ,-0.00002787,-0.00000521,0.00026231,-0.00002330,-0.00068916,-0.0005499 6,-0.00003000,0.00050111,0.00021110,0.00013276,-0.00005844,0.00017145, 0.00004672,0.00001645,-0.00000946,0.00002736,-0.00022179,-0.00011388,0 .00000470,0.00000538,0.00002469,0.00002529,-0.00000593,-0.00000038,-0. 00000756,0.,0.00001196,0.00000044,-0.00023988,-0.00029640,0.00003564,- 0.00001082,0.00022349,0.00000164,-0.00627144,0.00032720,0.00213502,-0. 00026661,-0.00140184,-0.00068346,0.00059060,0.00082022,0.00047065,-0.0 0338472,0.00151706,0.00254794,0.00036536,0.00022726,0.00064099,0.00302 171,0.00409952,0.00447150,0.00145410,-0.00067821,-0.00145918,-0.005896 47,-0.01144819,-0.00494084,0.00206077,0.00021211,-0.00113220,-0.104208 32,-0.09683477,-0.13021525,0.11323398,0.10335770,0.12797900\\-0.000002 18,-0.00000229,0.00000213,-0.00000993,-0.00000805,0.00000434,0.0000043 2,0.00001010,-0.00000440,-0.00000118,0.00000245,0.00000442,0.00000083, 0.00000048,0.00000020,0.00000065,0.00000121,-0.00000179,0.00000239,0.0 0000118,-0.00000204,-0.00000588,-0.00000020,0.00000417,-0.00000082,-0. 00000008,0.00000103,-0.00000015,0.00000010,-0.00000012,0.00000156,-0.0 0000110,-0.00000340,-0.00000056,0.00000213,-0.00000235,0.00000595,-0.0 0000071,-0.00000459,-0.00000009,0.00000010,0.00000110,-0.00000059,0.00 000045,-0.00000066,0.00000431,0.00000522,0.00001187,0.00000592,-0.0000 0046,-0.00000523,-0.00000627,0.00000126,-0.00000718,0.00000065,0.00000 017,-0.00000041,-0.00000124,-0.00000342,-0.00000185,-0.00000010,-0.000 00026,0.00000101,0.00000305,-0.00000815,0.00000312,-0.00000064,-0.0000 0013,0.00000066\\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 41 minutes 8.3 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 18 18:22:35 2016.